smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN(CC)C(=O)[C@@H]1CCCN(CN2CC2)C1	29544401	IHKCLQNKQZIZJD-GFCCVEGCSA-N	239.363	0.840	0	1	BCAF	
CSc1ccc([C@H](O)[C@H](O)CO)cc1	72122754	HRAAKAVULPZMNE-ZJUUUORDSA-N	214.286	0.795	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587121913	AMDAGQXNPKMNTD-HRFVKAFMSA-N	244.661	0.728	0	1	BCAF	
CNC(=S)NCC[C@H](O)c1ccccc1N	653852927	ODZHIGBKQNITTR-JTQLQIEISA-N	239.344	0.786	0	1	BCAF	
COC(=O)[C@@H]1C[N@]1CC(=O)OCc1ccccc1	1857546877	PCIUUICNOBVGMX-SMDDNHRTSA-N	249.266	0.587	0	1	BCAF	
COC(=O)CCc1cc(O)c(C)c(=O)o1	2356445509	DMWFWDHLGYACRE-UHFFFAOYSA-N	212.201	0.759	0	1	BCAF	
COc1ccc2c(c1)[C](N)C(C(=O)O)=CN2	2356825109	HHSNUNRCSNEYBH-UHFFFAOYSA-N	219.220	0.928	0	1	BCAF	
OCCOCn1ccc(=S)nc1O	27855210	JXIZGYHLIRQJCU-UHFFFAOYSA-N	202.235	0.285	0	1	BCAF	
CN1C[C@H](N(C)c2cccnc2)C(=O)N(C)C1=O	29151266	DEEHWFZDPRXHMW-JTQLQIEISA-N	248.286	0.410	0	1	BCAF	
CC=C(CO)[C@@H](CCO)CC(=O)OC	2356713818	SQTYTHDMMRNHEH-VIFPVBQESA-N	202.250	0.487	0	1	BCAF	
CNC(=O)/C=C1/C(=O)N(C)c2ccccc21	1772607014	YYPXBLXJCKOCIT-VQHVLOKHSA-N	216.240	0.792	0	1	BCAF	
O=C1NC[C@@H](O)Cc2c1[nH]c1ccccc21	169352577	OBPWMSCSASUBQW-ZETCQYMHSA-N	216.240	0.815	0	1	BCAF	
OC[C@H]1C[C@H](F)[C@@H](n2cnc3cncnc32)O1	5811387	FDVQUYZZLFRUIS-FWWHASMVSA-N	238.222	0.444	0	1	BCAF	
C[C@@H]([C@H]1CCN[C@@H](C(=O)O)C1)P(=O)(O)O	13650388	BMNHHHQYTKDVFF-LYFYHCNISA-N	237.192	0.005	0	1	BCAF	
CCCn1cnc2c(Nc3nnn[nH]3)ncnc21	98084595	SWGXCHGRSNLUGN-UHFFFAOYSA-N	245.250	0.493	0	1	BCAF	
O=C1NC(=O)C(=C(O)Nc2ccccc2)C(=O)N1	101644070	FLLRBTUCZRPMCR-UHFFFAOYSA-N	247.210	0.234	0	1	BCAF	
COC(=O)/C=C\COC[C@@H]1[C@H]2C(=O)CC[C@H]12	102968002	VLNKEZYMKJSLPJ-JPAJUQMYSA-N	224.256	0.957	0	1	BCAF	
O=NC1[C@@H](N=O)CC2(C[C@@H]1N=O)OCCO2	169688354	IJCVLBJDDTUKKS-WDSKDSINSA-N	229.192	0.928	0	1	BCAF	
COC(=O)C12C([C@H]3C=C[C@@H]1O3)[C@H]1C=C[C@H]2O1	195487190	FZOLXPHPIQXHQV-DTTUADQOSA-N	220.224	0.436	0	1	BCAF	
O=c1[nH]c2ncc(Cl)c(Cl)c2[nH]c1=O	222467835	UOUKUQNWCKDDJN-UHFFFAOYSA-N	232.026	0.918	0	1	BCAF	
NS(=O)(=O)c1cccn2c1nc1cccnc12	1772584938	HWTCDKRJOYEBDH-UHFFFAOYSA-N	248.267	0.530	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H]([C@H](O)[C@H](O)C=CC)[C@H]1O	2356350055	TZSUTYGFBYSHBU-NAWOPXAZSA-N	240.299	0.402	0	1	BCAF	
O=S1(=O)c2ccccc2N(O)C2=NCCN21	19372	BHULGWJJXCJGQB-UHFFFAOYSA-N	239.256	0.256	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](/C=C\F)CC1=O	34027678	YLZPTPADBPEBPI-FBJRUSGASA-N	214.240	0.582	0	1	BCAF	
N[C@H](Cc1ccc(O)cc1)C(=O)NC=C(O)O	69488297	IHCHVOFGTXZNNE-SECBINFHSA-N	238.243	0.293	0	1	BCAF	endogenous,in-vitro
O=C(CCc1ccccc1)Cn1ncnn1	87722426	KXRVKZBTCOURPY-UHFFFAOYSA-N	216.244	0.875	0	1	BCAF	
Cn1cccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	103244625	MEERVZKSBWNPSZ-PHIMTYICSA-N	233.315	0.707	0	1	BCAF	
C[C@@H]1C/C=C/[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1	205794874	WIRADFMHKYOZSJ-HRLDQAMLSA-N	226.272	0.936	0	1	BCAF	
COC(=O)[C@H]1C2CC3[C@H]1[C@H]3[C@H]2C(=O)OC	263602183	LZKJOUBNIXSMEH-VRKBWWSWSA-N	210.229	0.461	0	1	BCAF	
C=C1NC(=O)C2=C1O[C@H](C=CC=CC)[C@@H](O)[C@H]2O	2356421076	YLNPAYTZVSONSH-IEBDPFPHSA-N	249.266	0.137	0	1	BCAF	
N[C@H](C(=O)O)c1cc(O)cc(O)c1Cl	26579639	DFGDRLKNGUTURO-ZETCQYMHSA-N	217.608	0.836	0	1	BCAF	in-vitro
CCCN1[CH]NC2=C1CN(C)[C@H](C(=O)OC)C2	2356840110	FUAYDLSOKVBMRW-JTQLQIEISA-N	238.311	0.510	0	1	BCAF	
Nc1ncnc2c1nnn2C[C@H]1CCCCO1	84910621	ARCWKHZOVNMAAR-SSDOTTSWSA-N	234.263	0.373	0	1	BCAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C	253640513	ZBNGGJNWFWYOJK-IRCOFANPSA-N	241.287	0.716	0	1	BCAF	
N=c1[nH]cc2nc(-c3cncc(N)c3)nc-2[nH]1	587254737	WQIMNUJJZUKNTQ-UHFFFAOYSA-N	227.231	0.361	0	1	BCAF	
NCCOCc1nc2cc3c(cc2[nH]1)OCO3	587245864	FSENNXSIDNMBBA-UHFFFAOYSA-N	235.243	0.767	0	1	BCAF	
NC(=O)c1cccc([C@H]2CCN[C@@H]2C(=O)O)c1	1772574879	CPKWPONKMLXCLE-ZJUUUORDSA-N	234.255	0.316	0	1	BCAF	
CCO[C@@H](O)NC(=O)C(=O)c1cccs1	169693216	YMFQUEMUIGYBPS-SECBINFHSA-N	229.257	0.359	0	1	BCAF	
CC(C)(C)N1C(=O)c2nccnc2C1=O	1512369	XHMHAULXUUNIFU-UHFFFAOYSA-N	205.217	0.871	0	1	BCAF	
c1cc2c(cc1Cn1cnnn1)OCO2	1347591	SXCODSDKDIXEKV-UHFFFAOYSA-N	204.189	0.450	0	3	BCAF	
CCCC1=CC(=C[C@H](O)[C@@H](C)O)OC1=O	2356378043	UBKACRCUIDSXLA-XCBNKYQSSA-N	212.245	0.895	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCCN1C[C@@H]1CCOC1	103291822	OTZKTSPXBSGPRQ-HZAKCSEPSA-N	227.264	0.394	0	1	BCAF	
CC(=O)NCc1cncc(OC[C@@H]2CCN2)c1	26673255	JNECVQZFJHMXEO-NSHDSACASA-N	235.287	0.458	0	1	BCAF	
C[C@H]([C@H]1CCN[C@H](C(=O)O)C1)P(=O)(O)O	28769343	BMNHHHQYTKDVFF-VQVTYTSYSA-N	237.192	0.005	0	1	BCAF	
CCc1nncc([C@H]2CN3CC[C@H]2C3)n1	29212467	NGXHVRKAFXBUNB-IUCAKERBSA-N	204.277	0.853	0	1	BCAF	
CCC[C@@H](O)[C@@H](O)C=CC(=O)NCC(C)C	2356574548	DVFBBRGYRFXMCJ-MNOVXSKESA-N	229.320	0.837	0	1	BCAF	
CC(=O)CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O	36386595	KDIFLHQRDPSWHT-LZQZFOIKSA-N	246.303	0.617	0	3	BCAF	
CN1CNS(=O)(=O)c2cc(Cl)cnc21	40847569	MJGSENCDWCPGNA-UHFFFAOYSA-N	233.680	0.421	0	1	BCAF	
O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@]1(OCCCN21)[C@H]53	299811355	LYKRXSOAZPJOIH-NGSNCVQRSA-N	231.295	0.495	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CCNCC3	587556229	UVVBJBNLUQFDKH-UHFFFAOYSA-N	232.243	0.124	0	1	BCAF	
CCNC(=O)CCc1nc2ccnc(O)c2[nH]1	587230121	HVXSFUXDNXTJPD-UHFFFAOYSA-N	234.259	0.732	0	1	BCAF	
COC(=O)[C@H]1C[N@@]1CC(=O)OCc1ccccc1	1857546876	PCIUUICNOBVGMX-RISCZKNCSA-N	249.266	0.587	0	1	BCAF	
Clc1nnn([C@@H]2CN3CCC2CC3)n1	13725051	HUMBNACZQNGUSO-SSDOTTSWSA-N	213.672	0.593	0	1	BCAF	
Cc1cnc(N2CCN(C)CC2)c2nccn12	13728034	YPGUQGOZRFFFJW-UHFFFAOYSA-N	231.303	0.790	0	1	BCAF	
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H](O)[C@H]1CCCN31	169643055	XPKARYMXHARJFK-WFFHOREQSA-N	233.267	0.376	0	1	BCAF	
Cc1cc(C)n(-c2nnc3nnc(C)n3n2)n1	32145838	KIYGYIMXPBKDLZ-UHFFFAOYSA-N	230.235	0.025	0	1	BCAF	
O=C1C[C@@H]2O[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2O1	96933057	DTABFNPTFUDFKG-YRRQLQLVSA-N	234.251	0.673	0	1	BCAF	
Cc1c[n+]2nc(N)[nH]c2nc1OC(C)C	263620441	FTYINYVODPUDCY-UHFFFAOYSA-O	208.245	0.221	0	1	BCAF	in-vitro
OC[C@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1	586887921	GXAQKNRRTJHNBJ-DTWKUNHWSA-N	226.207	0.089	0	1	BCAF	
C[C@H]([C@H]1CCN[C@@H](C(=O)O)C1)P(=O)(O)O	13650387	BMNHHHQYTKDVFF-DSYKOEDSSA-N	237.192	0.005	0	1	BCAF	
Cc1cnc(N2CCNCC2)c2ncc(C)n12	13728028	VCAVAXNTYZNRBR-UHFFFAOYSA-N	231.303	0.756	0	1	BCAF	
CS[C@@H](C[P@@](=O)(O)[C@H](C)N)C(=O)O	29472551	CVLPHHOAHQEPLM-UHNVWZDZSA-N	227.222	0.378	0	1	BCAF	
O=C(CC(=O)c1ccccc1)N[C@H]1CCOC1=O	38591569	ZZCWQSYPMQTLRO-JTQLQIEISA-N	247.250	0.691	0	1	BCAF	
CN1CCC=C(C2=NO[C@H](N3CCCC3=O)C2)C1	38869541	IIHVKHDHKXEXOF-ZDUSSCGKSA-N	249.314	0.973	0	1	BCAF	
COc1ccc2c(c1)c(O)c(C(=O)O)c(=O)n2C	40866958	FZWBKRMRGLKBHY-UHFFFAOYSA-N	249.222	0.951	0	1	BCAF	
O=CNc1ccc(C(=O)N2C[C@H]3CNC[C@@H]3C2)o1	142001920	QQWMRABLJQZBIC-RKDXNWHRSA-N	249.270	0.139	0	1	BCAF	
Cc1cc2[nH]c(C[C@H](O)CC(=O)O)nc2c(C)n1	586886877	CHGJCMBREVHRDL-QMMMGPOBSA-N	249.270	0.953	0	1	BCAF	
O=Cc1ccc(CO)n1CCn1cccn1	2356863248	UQDUGHNGDLWEHJ-UHFFFAOYSA-N	219.244	0.690	0	1	BCAF	
O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1C21OCCO1	101283030	FQHRWMZILALAJG-WCTZXXKLSA-N	242.227	0.171	0	1	BCAF	
CC(=O)[C@@H]1OC(=O)C[C@@]12C(=O)Nc1ccccc12	198470635	BBEXWTKRIWGKOK-AAEUAGOBSA-N	245.234	0.781	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccnc(O)c2[nH]1	587197053	HLTYNSASBHUUCI-UHFFFAOYSA-N	220.232	0.294	0	1	BCAF	
CC1=CN(C(C)C)C2=N[C@H](N)NC(=O)C2=C1	27427523	CTFGANGSIIDBSJ-NSHDSACASA-N	220.276	0.311	0	1	BCAF	
CCCN(CCC)[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	28473407	XWDNYDMLSMQFJE-WRWGMCAJSA-N	229.320	0.130	0	1	BCAF	
COC(=CC(=O)O)[C@@H]1CO[C@@H](OC)[C@@H]1C	2356478812	UCBPFDCJZXYAMS-BRDIYROLSA-N	216.233	0.856	0	1	BCAF	
C[C@@H]1O[C@@H](OCCCCC(=O)O)[C@H](O)C[C@H]1O	219955055	RGLRYSHQCRBEIV-YSSBGUOXSA-N	248.275	0.115	0	1	BCAF	in-vitro
CCCS(=O)(=O)N1CCCN(C(=O)CC)C1	45340269	UTCNGRKIFLCBAE-UHFFFAOYSA-N	248.348	0.628	0	1	BCAF	
Cn1c(-c2ccccn2)nc(C(=O)O)c(O)c1=O	84704479	SSXSBFIOXUISAL-UHFFFAOYSA-N	247.210	0.246	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](CN=C=S)CC1=O	114096049	AODIMRJCLWXUFM-YUMQZZPRSA-N	241.316	0.202	0	1	BCAF	
CC[C@@H](O)CC/C=C/C(=O)NCC(=O)O	1561528142	AAMIEIRENMGSFA-YZCDNWJKSA-N	215.249	0.295	0	1	BCAF	
CO[C@]1(CCO)CC=CC[C@@]1(CCO)OC	1854950	NYEKRPWBZXTXCS-RYUDHWBXSA-N	230.304	0.872	0	1	BCAF	
CCCNC(=O)c1cccc2nc(N)nc(N)c12	27518167	LLTHYBSFBJTJPE-UHFFFAOYSA-N	245.286	0.934	0	1	BCAF	
C[C@H]1C(=O)N2C=CSC2=[N+](CC2CC2)C1=O	28263222	YLZGROFWBKUCRW-ZETCQYMHSA-N	237.304	0.988	0	1	BCAF	
N=C(N)Nc1cccc([C@H](N)P(=O)(O)O)c1	96927245	HFYMXJJYHWLVOY-SSDOTTSWSA-N	244.191	0.127	0	1	BCAF	
COC(=O)[C@H]1C[C@@H]2N[C@@H]1CC[C@@H]2OC(C)=O	103018974	OQEZCRILFQEXNM-JXUBOQSCSA-N	227.260	0.232	0	1	BCAF	
Nc1cnc(-c2nc3cnncc3[nH]2)nc1	587252248	BBLQGBCLNPKMNQ-UHFFFAOYSA-N	213.204	0.392	0	1	BCAF	
Cc1nccc2[nH]c([C@H](N)C3COC3)nc12	587255682	MULNNAUCCOSNRK-SECBINFHSA-N	218.260	0.913	0	1	BCAF	
C[C@@]1(C(=O)O)ON=C(c2ccccc2)[C@@H]1C(=O)O	2356283765	ATHUMIFMCBNWTQ-PRHODGIISA-N	249.222	0.965	0	1	BCAF	
Cc1nc2c(N)ncnc2n1[C@H]1CC[C@H](CO)O1	26742671	LIAOFCWIQKHVLG-HTQZYQBOSA-N	249.274	0.387	0	1	BCAF	
Cc1cc(C)c(NCCN2CCOCC2)nn1	27622840	MUNWYEVAHTYUEK-UHFFFAOYSA-N	236.319	0.838	0	1	BCAF	
CN1C(=O)[C@@H]2Nc3cccnc3[C@@H]2N(C)C1=O	29135798	FISGPZSJKWVZJC-BDAKNGLRSA-N	232.243	0.441	0	1	BCAF	
O=Cc1ccc(CO)n1[C@@H]1CCOC1=O	36467241	GGZNIIBURHNGAA-SECBINFHSA-N	209.201	0.281	0	1	BCAF	
Cc1cccc2c1C(=O)N1CCNC[C@H]1C2	96908034	MAFYWOPXNIVLKX-LLVKDONJSA-N	216.284	0.965	0	1	BCAF	
O=C(/C=C(\O)C(=O)O)NCc1ccccc1F	101422559	ASYCLLAOCQIYQU-UITAMQMPSA-N	239.202	0.968	0	1	BCAF	
CO[C@@H]1O[C@H]([C@H](C)O)[C@@H]2OC(C)(C)O[C@H]21	254113554	GSNRIRGBWBCNKC-KVEIKIFDSA-N	218.249	0.259	0	1	BCAF	
N[C@]1(c2nc3ccc(C(=O)O)cc3[nH]2)CCOC1	587248918	YYWFMIKHQMQQDG-GFCCVEGCSA-N	247.254	0.835	0	1	BCAF	
COCC(=O)Cc1nc2ccc(CO)cc2[nH]1	587563125	MHUQWVKXIWBCLR-UHFFFAOYSA-N	234.255	0.813	0	1	BCAF	
OCCn1c2ccccc2n2cnnc12	1857543226	KLDMDVDIMNVSFG-UHFFFAOYSA-N	202.217	0.676	0	1	BCAF	
Cc1nc2nc(N3CCOCC3)ccc2[nH]c1=O	82231497	OWGDDRHYUVAITE-UHFFFAOYSA-N	246.270	0.463	0	1	BCAF	
NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1	95921346	VOGMWPBBHVVUAW-UHFFFAOYSA-N	236.256	0.076	0	1	BCAF	in-vitro
O=C(NCC1CC1)[C@H]1C[C@H]2NCCO[C@@H]2C1	299843397	RCKMTFSKINEAFY-HBNTYKKESA-N	224.304	0.280	0	1	BCAF	
N=c1ccc(Cc2nc3c[nH]c(=N)[nH]c-3n2)c[nH]1	587254554	MPEXHASNVHLQNL-UHFFFAOYSA-N	241.258	0.115	0	1	BCAF	
C[C@@H]1CC[C@]2(C[C@@H](O)[C@H](CC(=O)O)O2)O1	2356616341	TZUFEMKJENBYIQ-ODXREFDESA-N	216.233	0.506	0	1	BCAF	
Cn1cc([C@H]2Cc3n[nH]c(C(=O)O)c3C2)cn1	58534376	XYWIUBWVNYDMDA-ZCFIWIBFSA-N	232.243	0.724	0	1	BCAF	
N=C(Cc1ccccc1)[PH](O)(O)CN	169719882	ULJJMHMCHVOOJV-UHFFFAOYSA-N	214.205	0.687	0	1	BCAF	
Cc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1C	586892627	URDSIOIGPARWNY-MNOVXSKESA-N	236.271	0.566	0	1	BCAF	
O=C(O)C=C1OC(=O)C(CCCCO)=C1O	2356699258	LCKAAQRIUGSSMC-UHFFFAOYSA-N	228.200	0.486	0	1	BCAF	
CC(=O)Nc1ccccc1OS(=O)(=O)O	5160963	JCVGTUVGDOWZJE-UHFFFAOYSA-N	231.229	0.827	0	1	BCAF	biogenic,in-vitro
CC[C@H](O)/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2O	14723025	XJGANEFDEDYAJS-GZRGOJQTSA-N	240.255	0.010	0	1	BCAF	
CC(=O)O[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1	66099189	ITCOWOVATIICJS-YEPSODPASA-N	214.217	0.171	0	1	BCAF	
CC[C@H](C)[C@@H](O[P@](=O)(O)[C@H](C)N)C(=O)O	82157637	MTNYFJNODRDXKC-RRKCRQDMSA-N	239.208	0.992	0	1	BCAF	
CC[C@H](C)n1c(=O)[nH]c2cc(C)nn2c1=O	103213489	RQIQFYMKZROAMW-ZETCQYMHSA-N	222.248	0.464	0	1	BCAF	
O=C(OCCO)[C@H]1C[C@H]2C[C@H]1C1(C2)OCCO1	254078012	PQINUOGIUKZNDO-LPEHRKFASA-N	242.271	0.311	0	1	BCAF	
COC(=O)[C@H]1Cn2c(cc3ccccc32)C(=O)N1	1772602396	BTJREHVJCZVSBY-SECBINFHSA-N	244.250	0.926	0	1	BCAF	
O=S1(=O)N=Cc2ccc(F)cc2O1	1857568547	CBTAITMXNAWLLA-UHFFFAOYSA-N	201.178	0.882	0	1	BCAF	
Cc1nncc([C@@H]2CN3CCC2CC3)n1	3801349	BYZBXCQUWZLYHZ-SNVBAGLBSA-N	204.277	0.989	0	1	BCAF	
CCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21	5386001	JYEATXXCQAWVKU-UHFFFAOYSA-N	228.639	0.097	0	1	BCAF	
O=C(NCCc1cccc(F)c1)S(=O)(=O)O	28758809	MGAXQRWSDOZMSO-UHFFFAOYSA-N	247.247	0.966	0	1	BCAF	
O=c1[nH]c(O)c(Cc2ccc(O)cc2)c(=O)[nH]1	45298762	MEYPNMZMCZEVNG-UHFFFAOYSA-N	234.211	0.065	0	1	BCAF	
NC(=O)c1cnc(NC2CCCC2)nc1N	84668350	NNNGDGCCKKOXPR-UHFFFAOYSA-N	221.264	0.512	0	1	BCAF	in-vitro
C[C@H](O)C[C@@H](O)C[C@H]1CCCC(=O)O1	2356325076	MRFXFWDDKXBNOQ-DJLDLDEBSA-N	202.250	0.604	0	1	BCAF	
CNCCCNC(=O)C1=CN/C(=C\N=O)C=C1	104002400	GQAQGSRKLSABAF-NTMALXAHSA-N	236.275	0.363	0	3	BCAF	
CC1(C)OC[C@@]2(OC[C@@H](O)C=C2O)O1	2356524223	VKPMGKZSBZUATP-IMTBSYHQSA-N	202.206	0.299	0	1	BCAF	
Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1	35080316	SCEWNIGESQCCGF-HTQZYQBOSA-N	224.695	0.928	0	1	BCAF	
O=C1c2c(O)cccc2[C@@H]2CNCCN12	34428893	NROXZHMZQQOHQD-QMMMGPOBSA-N	204.229	0.492	0	1	BCAF	
CCCN(CCC)[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1O	40752946	XWDNYDMLSMQFJE-KXNHARMFSA-N	229.320	0.130	0	1	BCAF	
CC(=O)N[C@@H]1CCCN(C(=S)S)C1	299844637	MNKMFBQKGBVJMO-SSDOTTSWSA-N	218.347	0.802	0	1	BCAF	
O=C(O)CN1NC2=CCCCC2=CC1=O	958527453	MXGORRPIAADNEQ-UHFFFAOYSA-N	208.217	0.412	0	1	BCAF	
CC1(C)O[C@H]2[C@@H]3SCCN3C[C@@H](O)[C@H]2O1	5923128	YMPIJENZXNREPV-BGZDPUMWSA-N	231.317	0.256	0	1	BCAF	
Nc1nccc2c1ncn2[C@H]1CO[C@@H](CO)C1	18162940	IORDAJRHIKCQBH-HTQZYQBOSA-N	234.259	0.336	0	1	BCAF	
CN1C(=O)[C@H]2Nc3cnccc3[C@H]2N(C)C1=O	29135746	FLMROXMSJMMNTH-DTWKUNHWSA-N	232.243	0.441	0	1	BCAF	
O=Cc1c[nH]c(=O)nc1NCc1ccco1	84724968	YPBGRRUMBRVCQY-UHFFFAOYSA-N	219.200	0.788	0	1	BCAF	
CO[C@@H]1C[C@](N)(c2ccccc2)[C@H](O)[C@@H](C)O1	299815356	DQNLQXWJZHQNCA-MGAJPHDKSA-N	237.299	0.983	0	1	BCAF	
Nc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cn1	586918594	ZDYNMNYGORCKNB-NSHDSACASA-N	248.286	1.000	0	1	BCAF	
O=C(Cc1ccc2c(O)nc(O)nc2n1)C1CC1	587561222	FTGSLNFPNFPRCA-UHFFFAOYSA-N	245.238	0.958	0	1	BCAF	
Cc1csc2nc3[nH]ncc3c(=O)n12	5763010	XNIFRFGBXNTKSI-UHFFFAOYSA-N	206.230	0.941	0	1	BCAF	
CN1CCc2c(sc3ncn(N)c(=N)c23)C1	6480952	QXQPOYGBGIMFNS-UHFFFAOYSA-N	235.316	0.279	0	1	BCAF	
CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1OCC(=O)O	27633014	OMUXCKSOEVJWBW-MUWHJKNJSA-N	245.231	0.439	0	1	BCAF	
CC(=O)N1CCN=C1Nc1cc(C)nn1C	33630206	XHCARAUNERWRNN-UHFFFAOYSA-N	221.264	0.359	0	1	BCAF	
CC/C=C1\OC(=O)C2=C1C=C[C@H](O)[C@H]2O	40430748	FZLIWDKLKWDLAD-MLKKXGNNSA-N	208.213	0.425	0	1	BCAF	
O=c1cc(N[C@H]2CC=CC=C2Cl)[nH]c(=O)[nH]1	49073360	NDECNOBEVZZQOH-ZETCQYMHSA-N	239.662	0.926	0	1	BCAF	
CC(=O)C[C@@]1(O)C(=O)Nc2ccc(O)cc21	103256334	JNXRZVNFMRLPEZ-NSHDSACASA-N	221.212	0.511	0	1	BCAF	
C[C@H]1CC[C@H](N2C(=O)CCC2=O)C(=O)O1	135774180	VYDMSJMCDXSXHU-BQBZGAKWSA-N	211.217	0.230	0	1	BCAF	
Cc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1C	586892625	URDSIOIGPARWNY-GHMZBOCLSA-N	236.271	0.566	0	1	BCAF	
CC[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@H]1O	2356573087	ZLPYRTWWIYGUAW-WNIYITNYSA-N	216.277	0.706	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@@H]2[C@H](CCO)CO[C@@H]2O1	2356733783	VXIIRJCZVXPOSH-SAVGLBRCSA-N	216.277	0.517	0	1	BCAF	
CCC(=O)COc1ccc2c(c1)B(O)OC2	195378711	COHCVSOXILGSGV-UHFFFAOYSA-N	220.033	0.262	0	1	BCAF	
N[C@@H](N=O)c1ccc2nc(CCO)[nH]c2c1	586894573	MTIKADZBXPWDTK-JTQLQIEISA-N	220.232	0.821	0	1	BCAF	
CCOC(=O)c1nc2nc(O)nc(O)c2cc1C	587560181	XNOMFWWRRAYMCC-UHFFFAOYSA-N	249.226	0.921	0	1	BCAF	
Oc1c2c(c(O)n1-c1nnc[nH]1)CC=CC2	169688153	OZTVUXMUMTUDFO-UHFFFAOYSA-N	218.216	0.661	0	1	BCAF	
O[C@@]12ON[C@H](c3ccccn3)[C@@H]1N1CCC2CC1	519462	KLTSQZBRJBGNKN-AGIUHOORSA-N	247.298	0.440	0	1	BCAF	
Cn1c(=O)c2cc3c(cc2n(C)c1=O)ncn3C	26295708	GWBZDOBWSHBLKW-UHFFFAOYSA-N	244.254	0.124	0	1	BCAF	
CC(=O)Nc1ccc2[nH]c(=O)c(O)cc(=O)c2c1	27523798	WBSCHTBDJNBRJY-UHFFFAOYSA-N	246.222	0.552	0	1	BCAF	
Nc1nc2c(c(=O)[nH]1)NCN2Cc1cccs1	27761709	UPNZQUYQZWHTQQ-UHFFFAOYSA-N	249.299	0.803	0	1	BCAF	
CC[C@@H](CO)N1C(=O)N[C@@]2(CC2(C)C)C1=O	40900863	ATEUZLHKEOQZKB-CPCISQLKSA-N	226.276	0.478	0	1	BCAF	
C[C@@](N)(CC(=O)c1cccc(O)c1)C(=O)O	72190097	DVMCGTUZEKNSGK-LLVKDONJSA-N	223.228	0.767	0	1	BCAF	in-vivo
Cn1c(=O)[nH]c2ncc(-c3cncnc3)cc21	73351183	HLBAEDIXEXVQMF-UHFFFAOYSA-N	227.227	0.719	0	1	BCAF	
CC(C)c1ccnc(C(=O)Nc2nnn[nH]2)c1	96900307	USPHMRYJSNQQRF-UHFFFAOYSA-N	232.247	0.970	0	1	BCAF	
CCOC(=O)c1cnn2c(=O)[nH]c(=S)[nH]c12	103288882	UKTSYBHHCCJJRZ-UHFFFAOYSA-N	240.244	0.257	0	1	BCAF	
C[C@H](O)Cc1nc2ccc(C(=N)N)cc2[nH]1	586889867	HTDAZDIKTHKTKL-LURJTMIESA-N	218.260	0.770	0	1	BCAF	
C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1=O	587562157	QCATUKVNJHJGNY-SCSAIBSYSA-N	231.211	0.811	0	1	BCAF	
O=C(O)C1=CN/C(=C/c2ccccc2)NC1=O	957723654	AKBFHRYEBBFYKT-POHAHGRESA-N	230.223	0.673	0	1	BCAF	
O=C1C[C@@H]2O[C@]3(CC[C@@H](CCO)O3)C[C@H]2O1	2356325339	OFTGDDQXCKMIBF-WYOJIJJFSA-N	228.244	0.349	0	1	BCAF	
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C(N)=O	28948107	RKPJMNDWLLIELL-GFCCVEGCSA-N	245.282	0.849	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCN1Cc1cncs1	33754049	CBHLJJZTKONJLA-VMPITWQZSA-N	226.261	0.624	0	1	BCAF	
CCc1cc(=O)oc2nc(CO)nc(O)c12	66076803	FYHSHZJBHSURTL-UHFFFAOYSA-N	222.200	0.343	0	1	BCAF	
O=C(O)CCCCS[C@@H]1CN[C@H](C(=O)O)C1	96928973	XMSNLNUJADQXKD-YUMQZZPRSA-N	247.316	0.790	0	1	BCAF	
C[C@H]1Cc2[nH]c(=O)c(O)cc(=O)c2C[C@@H]1C	168755576	FZAGXZARXIDXHA-BQBZGAKWSA-N	221.256	0.812	0	1	BCAF	
CC[C@H](O)c1nc2c(O)nc(S)nc2[nH]1	586900336	FZTDGEYUCVLMRY-VKHMYHEASA-N	226.261	0.791	0	1	BCAF	
CN1CCCc2c1ccc1[nH]c(=O)c(=O)[nH]c21	13743369	BBOKMBDTYHVWPG-UHFFFAOYSA-N	231.255	0.599	0	1	BCAF	
C[C@@H]1CC(=O)O[C@]1(C)[C@@](C)(CO)CCO	15216053	WYLQQPWYPVPOEP-IEBDPFPHSA-N	216.277	0.709	0	1	BCAF	
Nc1ncnc2c1ccn2[C@H]1CC[C@@H](O)[C@@H]1O	27722878	ZBLFXLSZACFGJX-DJLDLDEBSA-N	234.259	0.070	0	1	BCAF	
CCCc1nc(C)c2c(C)nn(C)c(=O)n12	29462258	AQADVCQSWKYNFT-UHFFFAOYSA-N	220.276	0.997	0	1	BCAF	
NC1(C(=O)O)CC(=C[123I])C1	101439760	WTBIBVOMRBJGEE-UUTDMHEKSA-N	249.041	0.881	0	1	BCAF	
C[C@H](O)Cc1nc2cccc(C(N)=O)c2[nH]1	586891702	OXENNAMBUZXSAS-LURJTMIESA-N	219.244	0.585	0	1	BCAF	
COc1nccc2nc(CC(=O)N(C)C)[nH]c12	587197104	IVMOOZVQFBJANR-UHFFFAOYSA-N	234.259	0.597	0	1	BCAF	
CN(C(=O)C[C@@H](N)N=O)[C@H]1CCSC1	957871425	UBHCZJDCPLGNQQ-BQBZGAKWSA-N	217.294	0.392	0	1	BCAF	
CC[C@@H](O)[C@@](C)(O)c1ccc(C)c(=O)o1	2356680615	NZUBKBRDWGWBNG-LDYMZIIASA-N	212.245	0.927	0	1	BCAF	
C[C@@H](O)CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O	36386606	IIHKPFPJXRXZQS-QSZMHOAKSA-N	248.319	0.409	0	3	BCAF	
C[C@H]1CSc2nc3[nH]nnc3c(=O)n21	13678093	WBHQTBNEJTXXLN-VKHMYHEASA-N	209.234	0.181	0	1	BCAF	
O=C1c2ccccc2S(=O)(=O)c2n[nH]nc21	26383530	QNOCNVBSBSKRFK-UHFFFAOYSA-N	235.224	0.182	0	1	BCAF	
CO[C@@H](C(=O)O)c1c(SC)[n+](C)cn1C	205839281	GHMKTBJWJRGHPO-SSDOTTSWSA-O	231.297	0.344	0	1	BCAF	
COc1cncc2nc(C[C@H](C)O)[nH]c12	586891142	NDEDYFJEYGBWRM-LURJTMIESA-N	207.233	0.890	0	1	BCAF	
CCO[C@H]1OC(C(N)=O)=C[C@@H](C)[C@@H]1CCCO	13656538	UDMWYVVKFMJMHO-PTRXPTGYSA-N	243.303	0.773	0	3	BCAF	
CCCCCc1c(C[C@@H](N)C(=O)O)o[nH]c1=O	13862398	WDDHVRYLMNWBSO-MRVPVSSYSA-N	242.275	0.655	0	1	BCAF	
CO[C@@]1(CNC(=O)c2ccccc2)C=CC(=O)O1	26572702	BUNTVWCFYVSPIB-ZDUSSCGKSA-N	247.250	0.872	0	1	BCAF	
Cc1cccc2c(O)cc(=O)c(=O)[nH]c12	27524227	XMVYNDXOWAPMJS-UHFFFAOYSA-N	203.197	0.902	0	1	BCAF	
Nc1ncnc2c1ccn2C/C=C\CO	31900078	VBIAGLNRNULIDS-UPHRSURJSA-N	204.233	0.562	0	1	BCAF	
C/C=C(/C)C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@H]12	33950402	JVBOUYIVPAHNGB-YHTXKQJMSA-N	239.315	0.951	0	1	BCAF	
O=C(NC[C@H]1CC[C@@H]2NC[C@@H]2O1)C1CCCC1	95797543	UEHWWEIFHHKJSP-WOPDTQHZSA-N	238.331	0.812	0	1	BCAF	
O=C(O)C1=C[C@@H](O)CN(Cc2ccccn2)C1	96910947	FYOMKQPEIHIQDA-LLVKDONJSA-N	234.255	0.269	0	1	BCAF	
COC[C@@H](C)OC[C@@H](C)OC[C@H](C)O	100050092	HPFDGTFXAVIVTH-IVZWLZJFSA-N	206.282	0.824	0	1	BCAF	
O=C1CC[C@@H](C(=O)OCCc2ccc(O)cc2)N1	238786298	HWKORUHXNINCAJ-NSHDSACASA-N	249.266	0.757	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2ccc(F)c(F)c2[nH]1	586887578	FXVVGZOQNYNYGL-HZGVNTEJSA-N	244.197	0.228	0	1	BCAF	
C[C@H]1Cc2nc3nc(O)nc(O)c3cc2C[C@H]1O	587561790	VUVHBEWFBKICCM-SSDLBLMSSA-N	247.254	0.532	0	1	BCAF	
CC/C=C/CC[C@@H](NCC(=O)O)C(=O)O	1561528191	KTHQNAJPRGYGBS-MPJRPATESA-N	215.249	0.860	0	1	BCAF	
CC[C@@H]1CN(c2ncnc3[nH]cnc23)CCN1C	32520193	BSVMJJYCJNCTAL-SECBINFHSA-N	246.318	0.883	0	1	BCAF	
CC1(C)OC(=O)C[C@H]1c1nc2c(O)ncnc2[nH]1	586906472	DNIGZPHIMRRLOI-YFKPBYRVSA-N	248.242	0.868	0	1	BCAF	
Cc1nccc2[nH]c([C@]3(N)CCOC3)nc12	587248301	MAMODQBFBGLGJC-NSHDSACASA-N	218.260	0.841	0	1	BCAF	
O=C(O)C/C=C1\NN=C2C=CC=CN2C1=O	957743216	JPZODYVBYYGJNI-DAXSKMNVSA-N	219.200	0.174	0	1	BCAF	
CC[C@@H](C)[C@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356416997	NDEACPULNGPFLX-GMSGAONNSA-N	248.286	0.411	0	1	BCAF	
CC(=O)O[C@H]1CCc2[nH]cc(C=O)c2[C@@H]1O	14723101	VCLOZMYOWPWXOV-GXSJLCMTSA-N	223.228	0.739	0	1	BCAF	
O=C(OCn1ccc(=O)[nH]c1=O)c1ccccc1	29567686	ZBTYJBWEWVQWRS-UHFFFAOYSA-N	246.222	0.351	0	1	BCAF	
CCN(CC)c1n[n+]([O-])c2ccccc2[n+]1[O-]	150547723	ZGHJZDAWYCDDDS-UHFFFAOYSA-N	234.259	0.348	0	1	BCAF	
CCNc1ccc(NC2=NCCN2)nc1	299853536	MIORTYGVLKJEBB-UHFFFAOYSA-N	205.265	0.885	0	1	BCAF	
C[C@H](O)C[C@@H]1OC(=O)c2c(O)cccc2[C@H]1O	2356847799	OZPPUNAJNKTRIL-DQBIJJQNSA-N	238.239	0.736	0	1	BCAF	
O=C1C[C@@H](n2nnc3ccccc32)[C@@H]2CO[C@H]1O2	1440848	UTXWASRJXOSPDO-USWWRNFRSA-N	245.238	0.687	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@@H](C)CC(=O)C[C@@]1(C)CO	2356427189	RLKZNMMKYFJAPM-UKJIMTQDSA-N	242.315	0.652	0	1	BCAF	
O=C1C[C@H](n2nnc3ccccc32)[C@@H]2CO[C@H]1O2	4127464	UTXWASRJXOSPDO-DLOVCJGASA-N	245.238	0.687	0	1	BCAF	
C[C@H](O)C1=Nc2c(O)nc(N)nc2N[C@@H]1C	535386017	GHRBCDHNYSUFRN-DMTCNVIQSA-N	223.236	0.032	0	1	BCAF	biogenic,in-vitro
O=C(NC1CC1)[C@@H]1CCc2nnc(C3CC3)n21	299850939	DFAJQWYTRGDTDR-VIFPVBQESA-N	232.287	0.921	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@H](c2ccsc2)N1	653745099	AXWSTCHVRPNCFB-QMMMGPOBSA-N	236.252	0.913	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cncc(OC)c2[nH]1	587236457	WMPIXFJUYPTRIQ-NKWVEPMBSA-N	246.270	0.816	0	1	BCAF	
Nc1ccnc2[nH]c([C@]3(N)CCOC3)nc12	587248187	HNKVIKPMWQFOGH-JTQLQIEISA-N	219.248	0.114	0	1	BCAF	
C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)CCO1	115879901	MCOALEWLKMMXIW-MRVPVSSYSA-N	249.270	0.638	0	1	BCAF	
CCCCC[C@@H](O)C(=C=O)NCC(=O)O	1561528249	WNRQUHXKMFQBFS-SECBINFHSA-N	215.249	0.317	0	1	BCAF	
CC(=O)N[C@H]1C(=O)N=NN1CCC(C)C	1772621395	NPLNLXICWCEKTR-MRVPVSSYSA-N	212.253	0.704	0	1	BCAF	
N[C@H](Cc1c(-c2ccco2)o[nH]c1=O)C(=O)O	13780072	SHYSPQUXUHGBAK-ZCFIWIBFSA-N	238.199	0.182	0	1	BCAF	
CCOC(=O)c1cnc2ccnn2c1NN(C)C	26489264	FSZGCOHWADVYMA-UHFFFAOYSA-N	249.274	0.795	0	1	BCAF	
NNc1ncnc2c1ncn2[C@H]1C=CC[C@@H]1CO	29132232	JPNLQCJVUAYCDS-SFYZADRCSA-N	246.274	0.221	0	1	BCAF	
O=C(O)/C=C/C=C/c1nc2ncc[nH]c-2n1	587966400	CAUDQUNLVJYRMQ-ZPUQHVIOSA-N	216.200	0.959	0	1	BCAF	
Cc1ccc(C)c2[nH]c([C@H](O)[C@@H](O)CO)nc12	586886880	CHYRBIZWQMDILL-GZMMTYOYSA-N	236.271	0.566	0	1	BCAF	
CC(C)[C@@H]1CC(=O)N(CN2CCOCC2)C1=O	1772579189	DRNCBBYYEDBSQE-JTQLQIEISA-N	240.303	0.307	0	1	BCAF	
CC(C)n1nnc(C2=CCCN(C)C2)n1	13739814	HTWHYXDKMLYDLO-UHFFFAOYSA-N	207.281	0.973	0	1	BCAF	
CN(C)c1cncc([C@@H]2CN3CC[C@H]2C3)n1	13448289	XOMBRYIGESEHHV-VHSXEESVSA-N	218.304	0.962	0	1	BCAF	
C[C@]1(c2ccc(O)cc2)C(=O)NC(=O)N=C1O	28465514	XTJZQNUILYKCRX-UHFFFAOYSA-N	234.211	0.856	0	1	BCAF	
COC(=O)[C@@H]1C(=O)CC[C@H]2CCC[C@@H]1N2C	169715095	IQFAJHCLARZCQB-YWVKMMECSA-N	225.288	0.991	0	1	BCAF	
C/C(=C/C(=O)O)C(=O)Nc1cccc(C(N)=O)c1	299861425	LIPKKIQXIGUIAW-ALCCZGGFSA-N	248.238	0.755	0	1	BCAF	
N=c1cc[nH]cc1-c1nc2c(O)ncnc2[nH]1	587249944	UBHXSGZKTJSFIK-UHFFFAOYSA-N	228.215	0.533	0	1	BCAF	
CN1CCN(c2nccc3nc(O)[nH]c23)CC1	1857746023	RRJQRLCWSZEHHC-UHFFFAOYSA-N	233.275	0.415	0	1	BCAF	
CC(=O)O[C@@H]1C=C[C@@H](O)C=CC(=O)O[C@@H](C)C1	2356327629	FOGLINAQDGTJSF-JMJZKYOTSA-N	240.255	0.727	0	1	BCAF	
Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O	4238883	MBYZIPIRDJTRMQ-UHFFFAOYSA-N	245.286	0.896	0	1	BCAF	
CC(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)O	6614430	OKWDELZOYQDSQL-JTQLQIEISA-N	249.270	0.102	0	1	BCAF	in-vitro
CC[C@@H](C(N)=O)N1C[C@@H](CC2CC2)CC1=O	13559087	IHYNOEHNHISISC-UWVGGRQHSA-N	224.304	0.899	0	1	BCAF	
O[C@H]1CO[C@H]2C[C@@H](Nc3ccccn3)O[C@@H]12	17254445	BOLBUQFPGMKCEV-UUTMEEIUSA-N	222.244	0.368	0	1	BCAF	
Nc1nc2nc(Nc3cccnc3)[nH]c2c(=O)[nH]1	27756908	AZRLNXMWWUPIGP-UHFFFAOYSA-N	243.230	0.367	0	1	BCAF	
COc1nccc2nc([C@@]3(N)CCOC3)[nH]c12	587248866	YGCPQFJXUIFJTD-LLVKDONJSA-N	234.259	0.541	0	1	BCAF	
CCC=CCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356380949	WISRVXNPTCBHAD-WTPMCQDGSA-N	246.303	0.187	0	1	BCAF	
O=C(O)c1nc(-c2ccsc2)[nH]c(=O)c1O	3582133	MXYHVCGSAGUWGP-UHFFFAOYSA-N	238.224	0.902	0	1	BCAF	
COc1c(C)c(O)c2c(c1C(=O)O)[C@H](O)OC2	13459729	FGEBVTQLTMXOOJ-LLVKDONJSA-N	240.211	0.929	0	1	BCAF	
Oc1cccc2c1O[C@@H](C1=NCCN1)CO2	27901319	BJVJBRDQWVZPFK-SECBINFHSA-N	220.228	0.534	0	1	BCAF	
CC(C)=CC(=O)N(C)[C@@H]1[C@H]2[C@H]3CCN2C[C@H]1O3	103133979	WBDAQNRRLRMPDN-VCDKRKBESA-N	236.315	0.635	0	1	BCAF	
C[C@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32	299831823	ZONVRCHWVAMMPD-ZDEQEGDKSA-N	249.266	0.978	0	1	BCAF	
C[C@@H](N)C(=O)Nc1nc2c(s1)CCCC2=O	1911575845	IOUBCOWUBQDGKF-RXMQYKEDSA-N	239.300	0.948	0	1	BCAF	
O=c1[nH]cnc2c1ncn2[C@@H]1CCC[C@H]1CO	26144169	MURBYUURYLXTDD-JGVFFNPUSA-N	234.259	0.453	0	1	BCAF	
Nc1ncnc2c1ncn2[C@@H]1C=C(F)[C@@H](CO)C1	40810699	VCYFRVYLPOYTDT-RQJHMYQMSA-N	249.249	0.815	0	1	BCAF	
N[C@@H](CP(=O)(O)O)c1nc2ccccc2[nH]1	586923607	VGLUCGSJKITWFI-LURJTMIESA-N	241.187	0.740	0	1	BCAF	
CO[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587561590	RVFOIGFQLVUHPI-SSDOTTSWSA-N	247.254	0.940	0	1	BCAF	
N[C@@H](Cn1ccc(C(F)(F)F)n1)N=O	957627720	FRFJXBNDPDZZRT-RXMQYKEDSA-N	208.143	0.953	0	1	BCAF	
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCC(=O)C(=O)N31	1857539029	DZMCQEFGZJWSSO-DVYJOKAKSA-N	245.234	0.111	0	1	BCAF	
CC[C@@H]1C(=O)OC[C@@H]1C=C1C(=O)NC(=O)N1C	2356517508	MIIPHTPXCTWLLA-BQBZGAKWSA-N	238.243	0.251	0	1	BCAF	
O=C(O)[C@H]1COC(c2ncccc2O)=N1	29215808	FENRBCUTCISHPK-RXMQYKEDSA-N	208.173	0.017	0	1	BCAF	
C=C(NC(C)=O)C(=O)Nc1nnc(CC)s1	103217326	AEGMPPONUNUHAB-UHFFFAOYSA-N	240.288	0.689	0	1	BCAF	
CN1C[C@H](N)C[C@H]1c1nc(-c2ccccn2)no1	2356821721	GEBXCOICHYKVMG-SCZZXKLOSA-N	245.286	0.836	0	1	BCAF	
CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356835252	KQAKSNMAERXYBA-VWYCJHECSA-N	246.376	0.656	0	1	BCAF	
C[C@H]1C[C@H]1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	96273366	KPHRNXIFUJLFNL-UKKRHICBSA-N	208.305	0.710	0	1	BCAF	
Nc1ccc(Cc2nc3c(O)ncnc3[nH]2)cn1	587254173	ISIZGXSJCSESPV-UHFFFAOYSA-N	242.242	0.627	0	1	BCAF	
O=C1C=C2C=C[C@H]3C[C@@]2(O1)[C@@H]1C[C@@H](O)CCN1O3	1857603860	XELQWTQOCQWWCJ-ZPFDUUQYSA-N	249.266	0.307	0	1	BCAF	
COC(=O)/C=C\COC[C@H]1[C@@H]2CCC(=O)[C@@H]21	5842097	VLNKEZYMKJSLPJ-KYZVKUCTSA-N	224.256	0.957	0	1	BCAF	
COC(=O)[C@@H]1CN(C(=O)c2ccccc2)C(=O)N1	5537259	CFMJVOSEWRJGEP-VIFPVBQESA-N	248.238	0.394	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](C(F)(F)F)CC1=O	13559040	YIXBPAQLYOOJEI-NTSWFWBYSA-N	238.209	0.661	0	1	BCAF	
COC(=O)C(O)(C(=O)OC)c1ccccc1	14504423	YMGHNRDRCGBBJK-UHFFFAOYSA-N	224.212	0.220	0	1	BCAF	
NC(=O)CC[C@H](Nc1ccc(O)cc1)C(=O)O	15261255	SKLQABVRGGRTIT-VIFPVBQESA-N	238.243	0.523	0	1	BCAF	endogenous,in-man
C[n+]1ccn(CCN2CCCC2)c1CN=O	169712531	OKMBAQZUTFQUIP-UHFFFAOYSA-N	223.300	0.675	0	1	BCAF	
Cc1ccc2ncn(-c3nnn[nH]3)c(=O)c2c1	26486464	IVHOITKIJUJZKA-UHFFFAOYSA-N	228.215	0.207	0	1	BCAF	
CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1OCC(=O)O	27634201	OMUXCKSOEVJWBW-HZGVNTEJSA-N	245.231	0.439	0	1	BCAF	
C[C@H](N)COC[C@H](C)OC[C@H](C)OC[C@@H](C)N	253693477	WTFAGPBUAGFMQX-USZNOCQGSA-N	248.367	0.508	0	1	BCAF	
N=C(N)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1	587248920	YZFMXXBXOSLDJE-GFCCVEGCSA-N	245.286	0.421	0	1	BCAF	
NC1CC(Cc2nc3ccnc(O)c3[nH]2)C1	587255532	QCHIVEQLRFZRFI-UHFFFAOYSA-N	218.260	0.943	0	1	BCAF	
COC(=O)CC(SCCO)SCCO	1856415	QURABVQVDMCDQE-UHFFFAOYSA-N	240.346	0.327	0	1	BCAF	
Cc1n[nH]c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12	12360736	UNUPSQIVBSVJLB-SFYZADRCSA-N	245.286	0.901	0	1	BCAF	
COc1ccc2c(c1)N(C)C[C@@H](C1=NCCN1)O2	13518767	TZTTVGMGHGDZRY-LBPRGKRZSA-N	247.298	0.894	0	1	BCAF	
c1ccc2c(c1)OCc1nc(-c3nnn[nH]3)cn1-2	39338497	CAHJTBWBMLVNTB-UHFFFAOYSA-N	240.226	0.945	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@@H](N)CC(=O)O)=C(O)O	69486536	XDUJGXNBOBGRHF-RITPCOANSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
CSC(=S)NCCP(=O)(O)O	95577821	DKNONQVYBIXYEB-UHFFFAOYSA-N	215.236	0.402	0	1	BCAF	
Cn1c2c(c3ccccc31)C[C@H](O)CNC2=O	169352581	YAHIJJVFNXWNIX-QMMMGPOBSA-N	230.267	0.825	0	1	BCAF	
CCNC(=O)CCc1nc2cncnc2[nH]1	587229748	CJVMCVCLVTVZDI-UHFFFAOYSA-N	219.248	0.422	0	1	BCAF	
CO[C@H]1C[C@](N)(c2ccccc2)[C@@H](O)[C@@H](C)O1	1857051	DQNLQXWJZHQNCA-XEZLXBQYSA-N	237.299	0.983	0	1	BCAF	
O=c1c2cc(Cl)ccc2ncn1-c1nnn[nH]1	26484291	XAICGUSPSFQKFM-UHFFFAOYSA-N	248.633	0.552	0	1	BCAF	
C[C@H](C[N+]1=C[CH-]N(C)/C1=C\N=O)N(C)C	64281187	AJTJFQZNQCFBRH-YIXGCBLDSA-N	210.281	0.692	0	1	BCAF	
N[C@@H](N=O)c1n[nH]cc1Br	957572226	GCXTXHSOZZNQGW-BYPYZUCNSA-N	205.015	0.896	0	1	BCAF	
C[C@H](CCN)NCCCCN[C@H](C)CCN	1857547443	CUYBGHCEXIPBFW-VXGBXAGGSA-N	230.400	0.420	0	1	BCAF	
NC(=O)c1ccc2nc(C(=O)O)cc(O)c2c1	13603654	LBFVXZWQRGTNMN-UHFFFAOYSA-N	232.195	0.738	0	1	BCAF	
COC(=O)C1=CO[C@H]2O[C@H]3C[C@@H]1[C@@H]2[C@H](C)O3	70454574	QGBCGMGBGAHJIT-VBUIRBCSSA-N	226.228	0.797	0	1	BCAF	biogenic,in-vitro
CC[C@H]1C(=O)S[C@@H]2N(C)C=CN2C1=O	169303347	ZLSDMBVNBSATKF-HZGVNTEJSA-N	212.274	0.815	0	1	BCAF	
CO[C@@H]1C[C@@H](C2=CCOC2=O)C[C@H](OC)O1	238775309	DKIHDNVPWKNNBN-LETLQTKMSA-N	228.244	0.841	0	1	BCAF	
N=C(N)N1C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1	261089891	DJFDUCUZYFGEFE-IZOAKFFESA-N	203.289	0.880	0	1	BCAF	
Nc1cncc(-c2nc3cnnc(O)c3[nH]2)c1	587254092	LNXUVTOKJLVLFK-UHFFFAOYSA-N	228.215	0.703	0	1	BCAF	
Cc1nn(CC(=O)O)c(=O)c2noc(C)c12	13797610	GHWJPYRLTHXIGU-UHFFFAOYSA-N	223.188	0.086	0	1	BCAF	
CNC(=O)C1=C(C)NC(=O)N[C@H]1c1ccco1	45285832	BRRYVXCKMZYWOQ-VIFPVBQESA-N	235.243	0.654	0	1	BCAF	
CC(=O)[C@H]1c2cc(O)cc(O)c2OC[C@]1(C)O	238766761	ADXNIJXMFVSXDQ-JQWIXIFHSA-N	238.239	0.914	0	1	BCAF	
CC[C@@H](C)[C@@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356416999	NDEACPULNGPFLX-XCBNKYQSSA-N	248.286	0.411	0	1	BCAF	
O=c1c2c(oc3cc(CO)cc(O)c13)CC[C@@H]2O	2356791610	ITSPBIVHYZLCOP-ZETCQYMHSA-N	248.234	0.971	0	1	BCAF	
CC[C@@H](C)[C@@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	100387172	AMRJKKZGVMUTAE-FSDSQADBSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
COc1cc2c(cc1O)C(=O)C[C@@H](C(N)=O)O2	28468823	HDSCPJICFVTWEW-JTQLQIEISA-N	237.211	0.220	0	1	BCAF	
CCCN1CCO[C@@H]2Cc3nc(N)ncc3C[C@H]21	27656746	XXVHAKALTQFIFI-VXGBXAGGSA-N	248.330	0.637	0	1	BCAF	
C[C@@H]1C[C@H](O)C[C@H](O)CC=C[C@@H](O)CC(=O)O1	2356414308	IYYITHHIGWSWAF-DBIOUOCHSA-N	244.287	0.131	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1	13756321	IFLWVSHRWAIVQF-UTINFBMNSA-N	235.239	0.513	0	1	BCAF	
CN(C)N1C(=O)C[C@@H](N2CCCCC2)C1=O	19943019	TUAVQRLFPRFMRK-SECBINFHSA-N	225.292	0.076	0	3	BCAF	
O=NC1[C@H](N=O)CC2(C[C@H]1N=O)OCCO2	169688352	IJCVLBJDDTUKKS-PHDIDXHHSA-N	229.192	0.928	0	1	BCAF	
Nc1ccnc2c1ncn2[C@@H]1CO[C@H](CO)C1	27107489	DADHZTCWFGAXQP-YUMQZZPRSA-N	234.259	0.336	0	1	BCAF	
COC(=O)c1coc(-c2cnc(OC)nc2)n1	73391145	NAUWWYCFCHXWBQ-UHFFFAOYSA-N	235.199	0.927	0	1	BCAF	
C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32	299836398	ZRNYREMETRWDBS-CYDGBPFRSA-N	249.266	0.978	0	1	BCAF	
N=c1cc(-c2c[nH]c3ncccc23)[nH]c(=N)[nH]1	1857577825	ZLHNDDIHUBSPED-UHFFFAOYSA-N	226.243	0.845	0	1	BCAF	
CC[C@H](O)C[C@@H]1CC[C@@H](O)[C@H](C)C(=O)O1	2356519597	IQBNPOCCTRIDCK-AATLWQCWSA-N	216.277	0.850	0	1	BCAF	
C[C@H]1OC(=O)c2c(O)ccc(CO)c2[C@H]1O	2356594714	ZHWRNRQCZZTGIO-FWOIEVBISA-N	224.212	0.477	0	1	BCAF	
CN1CCC2=C(C1)C(N)=C1CCCN(C)[C]1N2	2356874843	ZBINSBSSIWWEAU-UHFFFAOYSA-N	233.339	0.607	0	1	BCAF	
COc1ncc2nc(C)c(=O)n(C)c2n1	4238293	GXRODQBERRCNQU-UHFFFAOYSA-N	206.205	0.041	0	1	BCAF	
CCc1c(N(C)C)nc2n(c1=O)CCS2	6811687	XGMYLUMRTAHFIA-UHFFFAOYSA-N	225.317	0.977	0	1	BCAF	
CCC(=O)NCc1c(O)c(=O)cc(C)n1C	13558682	SBENANDJCBTBOY-UHFFFAOYSA-N	224.260	0.426	0	1	BCAF	
CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1	13740715	ZABBYEDOZROWQJ-UHFFFAOYSA-N	233.275	0.578	0	1	BCAF	
CCOC(=O)N1CCC2(CC1)CC(=O)CO2	13741162	ZCWBLKIIAKJXBH-UHFFFAOYSA-N	227.260	0.967	0	1	BCAF	
CCC[C@@]1(N)C[C@@H](OC)O[C@@H](C)[C@@H]1O	17257687	ISURZKXDHYVLDF-AATLWQCWSA-N	203.282	0.626	0	1	BCAF	
CC(C)CC(=O)OCOC(=O)C1=CCNCC1	26724853	PMAJNIIGDIMYEN-UHFFFAOYSA-N	241.287	0.996	0	1	BCAF	
C[C@H]([C@@H]1CCN[C@H](C(=O)O)C1)P(=O)(O)O	29313704	BMNHHHQYTKDVFF-QYNIQEEDSA-N	237.192	0.005	0	1	BCAF	
C[C@@H]1C[C@H](O)CC(=O)C/C=C\[C@@H](O)CC(=O)O1	238785683	RJASZLOHRFNJHC-VLFFLOGKSA-N	242.271	0.339	0	1	BCAF	
Oc1nc(-c2nc3cnnc(O)c3[nH]2)cs1	587018079	SPPTZOMBEHSMJF-UHFFFAOYSA-N	235.228	0.888	0	1	BCAF	
NC(=O)c1c(N)sc2c1CC[C@H](CO)C2	1772634532	HJWNUVFNELQHSK-YFKPBYRVSA-N	226.301	0.526	0	1	BCAF	
COC(=O)c1ccc2c(c1)O[C@H](O)C(=O)N2	1857598385	VAICOHVOKRVSDI-JTQLQIEISA-N	223.184	0.123	0	1	BCAF	
O=C(CC(=O)C(=O)O)Cc1cccnc1	40918109	OUZGGDZMAMMHSY-UHFFFAOYSA-N	207.185	0.237	0	1	BCAF	
CC1=C2N=c3cc(O)ccc3=C2CCN1	137134136	KKFNCLFPCLKONC-UHFFFAOYSA-N	200.241	0.401	0	1	BCAF	
CC(=O)[C@@H]1Oc2cc(O)cc(O)c2C[C@@H]1O	238763358	NCWNPMLWLHPEHL-ONGXEEELSA-N	224.212	0.351	0	1	BCAF	
CS(=O)(=O)Oc1cc(-c2ccccn2)[nH]n1	653880664	MMLIEJWZXBWIQX-UHFFFAOYSA-N	239.256	0.810	0	1	BCAF	
C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1CO	14455358	HQARVRYBUBTANR-FZJWOPFUSA-N	239.315	0.951	0	1	BCAF	endogenous,in-man
Cc1cn([C@H]2C[C@@H]3CCCN3O2)c(=O)[nH]c1=O	28344242	NVURBPXEJCFSMU-DTWKUNHWSA-N	237.259	0.143	0	1	BCAF	
O=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3	28361198	JIXRHKKCEYODJB-UHFFFAOYSA-N	238.268	0.867	0	1	BCAF	
CC(=O)O[C@H](C(=O)O)[C@@H]1CCC2=C1[C@@H](O)OC2	33831396	GEWMGBJPZDGMSS-HDBBIHSSSA-N	242.227	0.058	0	1	BCAF	biogenic,in-vitro
O=Cc1cccc([C@@H]2CC(=O)CS2(=O)=O)c1	98208567	YIJQNPNARRVHGF-NSHDSACASA-N	238.264	0.928	0	1	BCAF	in-vitro
Nc1cnc(-c2nc3nc(Cl)c[nH]c-3n2)nc1	587252607	FWLWPLSSDHLLEC-UHFFFAOYSA-N	247.649	0.997	0	1	BCAF	
CC[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@@H]1O	2356573086	ZLPYRTWWIYGUAW-IRHRITDKSA-N	216.277	0.706	0	1	BCAF	
C[C@@H]1CCC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1	13110991	ZNKRNBMMTYREOQ-CSYMLDBXSA-N	246.303	0.165	0	3	BCAF	
O=C1CN2C(=c3ccccc3=N1)Nc1ccccc12	104031367	BDVVXYYDSBSIFB-UHFFFAOYSA-N	249.273	0.844	0	3	BCAF	
Cc1nncc([C@]23CCCN(CC2)C3)n1	3801342	SCWXWHRASJWJNF-LLVKDONJSA-N	204.277	0.917	0	1	BCAF	
C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	101688838	KPHRNXIFUJLFNL-NAKRPEOUSA-N	208.305	0.710	0	1	BCAF	
C[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)N(C)C	587189287	AZZNEUFHZWVTBH-YFKPBYRVSA-N	237.263	0.257	0	1	BCAF	
CCOC(=O)CCCn1cc(C(=O)OC)nn1	1647333	LLDVPIYBVOKDRC-UHFFFAOYSA-N	241.247	0.408	0	1	BCAF	
CC[C@H](C)[C@]1(C)NC(=O)[C@H](C(C)=O)C1=O	103163229	CTPVTYUWAWWLOZ-QXHCQDJKSA-N	211.261	0.695	0	1	BCAF	
CC[C@H](O)[C@@H](C)C(=O)SCCNC(C)=O	28709089	OFOFOJMLEBUWJQ-APPZFPTMSA-N	233.333	0.789	0	1	BCAF	
O=C(O)c1cc(O)cc([C@H](O)P(=O)(O)O)c1	26579798	TZAZFLSWSLYGCS-MRVPVSSYSA-N	248.127	0.259	0	1	BCAF	
O=C(O)C(=O)NC=Cc1ccc(O)cc1	2356800802	QHCQYRWKPNCDHY-UHFFFAOYSA-N	207.185	0.564	0	1	BCAF	
COc1cccc(-n2cc3nc(O)[nH]n3c2=O)c1	1857617972	YVSVDGIKFVCUMS-UHFFFAOYSA-N	246.226	0.528	0	1	BCAF	
O=C1c2ccc(O)cc2-c2nc3nonc3nc21	1772650720	BWQCUYYQFSKFHN-UHFFFAOYSA-N	240.178	0.930	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@@H]1CO	2356469292	HQARVRYBUBTANR-SDDRHHMPSA-N	239.315	0.951	0	1	BCAF	
C[C@H](O)[C@@H](N)C(=O)CCCCCC(=O)O	34528858	XXWZLCHMFVGCBH-OIBJUYFYSA-N	217.265	0.299	0	1	BCAF	
CC(=O)c1csc(S(N)(=O)=O)c1	13736794	RNMNSTSVBHNIJO-UHFFFAOYSA-N	205.260	0.598	0	1	BCAF	
Nc1nc(N)c2ncn([C@@H]3CC[C@H](CO)C3)c2n1	13220000	KYRWUVXJWUCGCC-NKWVEPMBSA-N	248.290	0.324	0	1	BCAF	
C[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C\C(=O)O1	169290500	HUZUQWCSNJQLCI-POCBQQCISA-N	226.272	0.936	0	1	BCAF	
CC(C)C(NC(=O)[C@@H]1CCCN1)=C(O)O	69487845	RSDJVMSRPDAVCC-ZETCQYMHSA-N	214.265	0.796	0	1	BCAF	endogenous,in-vitro
C[C@@H]1OC2(CCN(C)CC2)[C@@H]2OCCO[C@H]12	253633163	FROBDHKDEHWHJI-HBNTYKKESA-N	227.304	0.654	0	1	BCAF	
Cc1nn(C)cc1C1=C[C@@H](C(=O)O)ON1	957970402	NYMYLPKZIGRMTB-QMMMGPOBSA-N	209.205	0.057	0	1	BCAF	
CCCC/C=C/[C@@H](O)C(=O)NCC(=O)O	1561528244	WCOGENFGIGURPE-HQZHTGGTSA-N	215.249	0.295	0	1	BCAF	
C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1	13147253	ZVAJFORRABLTFP-DHWQRIIYSA-N	249.266	0.658	0	1	BCAF	
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	169296513	ZLJHYEBMWQWJFY-HOTMZDKISA-N	223.272	0.947	0	1	BCAF	
CC=CC=C1C=C[C@@H]2NCC[C@@H](O)[C@]12O	2356786454	ARZACIBPCRSMMK-TUAOUCFPSA-N	207.273	0.513	0	1	BCAF	
C/C=C(/C)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	32297829	VYUQPLFRNDQDHW-BTRLNGJCSA-N	237.299	0.871	0	1	BCAF	biogenic,in-vitro
COc1cc([C@@H](O)C(=O)CO)cc(OC)c1O	238770095	NHUYEAZIRXDYBS-SNVBAGLBSA-N	242.227	0.004	0	1	BCAF	
N=C(N)Nc1cc(CCN)cc(C(=O)O)c1	3591719	SNLICHCUYWYNQQ-UHFFFAOYSA-N	222.248	0.191	0	1	BCAF	
CN1C(=O)C[C@H]2CCC(=O)N2c2cccnc21	5540209	QARUIXZYSAUIAU-MRVPVSSYSA-N	231.255	0.944	0	1	BCAF	
N=C1NC[C@H](Cc2cccc(O)c2)C(=N)N1	13757689	LZPWIAMCHOARHU-QMMMGPOBSA-N	218.260	0.656	0	1	BCAF	
C[C@@H]1NC(=O)N[C@H]2Cc3ccccc3CN2C1=O	40766945	XWCIZSAKULYVKW-GZMMTYOYSA-N	245.282	0.599	0	1	BCAF	
C[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O	100385833	PSJROFVYGMIALZ-QMMMGPOBSA-N	236.271	0.978	0	1	BCAF	endogenous,in-vitro
O=C1[C@@H]2CC[C@H](N2)C(=O)N1Cc1ccccc1	100948933	NTNUTDMPEVEYBJ-QWRGUYRKSA-N	230.267	0.676	0	1	BCAF	
CC(C)[C@](C)(O)c1nc2c(O)nc(N)nc2[nH]1	586885877	DJBZZQOSIQJZSB-JTQLQIEISA-N	237.263	0.504	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2cc(F)cc(F)c2[nH]1	586887086	DNSHJIUJQUSKIK-CBAPKCEASA-N	244.197	0.228	0	1	BCAF	
N=c1[nH]c2nc([C@@H]3CCOC3)nc-2c(Cl)[nH]1	586910864	CDEIAHZOBZNJDB-SCSAIBSYSA-N	239.666	0.874	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2	2356534850	KENVUEOHDFOVNA-ZBAXXZLZSA-N	240.299	0.813	0	1	BCAF	
CC1(C)C[C@@H]2CC[C@H](O)[C@@H]2[C@@H](CCO)N1	17314009	UPTXXERURBCTHP-VLEAKVRGSA-N	213.321	0.896	0	3	BCAF	
CC(C)(O)[C@@H]1CN(c2ccccc2)NC1=O	13821608	ZXGGHEPDTMHLPM-SNVBAGLBSA-N	220.272	0.925	0	1	BCAF	
CCOC(=O)CCS[C@@H]1CCC(=O)N1	27556547	XJYDYKCSCCQTBM-MRVPVSSYSA-N	217.290	0.909	0	1	BCAF	
Nc1nc(NNc2ccc(O)cc2)cc(=O)[nH]1	169343217	UBPVQRAOAFAWKY-UHFFFAOYSA-N	233.231	0.497	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cncnc2[nH]1	587236397	WADQAUQGKMLXEH-PHDIDXHHSA-N	217.232	0.202	0	1	BCAF	
O=C(O)C=CC(=CC(=O)O)CC(=O)O	2356529981	YISIGATXJQLDCC-UHFFFAOYSA-N	200.146	0.113	0	1	BCAF	
CC[C@@H](O)C[C@H](O)c1cc(OC)cc(=O)o1	2356639026	AWQOSUDFARWYOX-APPZFPTMSA-N	228.244	0.843	0	1	BCAF	
CC(C)=CC(=O)O[C@@H]1CCN2CC[C@H](CO)[C@@H]12	2356455229	LFJYQVVBWCZSNX-WZRBSPASSA-N	239.315	0.951	0	1	BCAF	
NC(=O)c1ccc(C(=O)C(F)(F)F)cn1	29070009	YPVSHEOWKRJZHJ-UHFFFAOYSA-N	218.134	0.926	0	1	BCAF	
O=C1C=CC[C@@H]([C@H](O)[C@H](O)c2ccccc2)O1	85812532	RTNQVKQMVIXUPZ-UHTWSYAYSA-N	234.251	0.953	0	1	BCAF	
Cc1cncc2nc([C@]3(N)CCOC3)[nH]c12	587248494	REAXATYWKQKYFS-NSHDSACASA-N	218.260	0.841	0	1	BCAF	
C[C@@H](O)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586890553	KYDQNHWJTNVGIF-GSVOUGTGSA-N	227.655	0.294	0	1	BCAF	
NC(=O)c1cccc2nc(CC3CC(N)C3)[nH]c12	587255824	YGBFITUHMJGLHI-UHFFFAOYSA-N	244.298	0.942	0	1	BCAF	
CN(C[C@@H](N)N=O)C(=O)OC(C)(C)C	957675214	XIRWNIBPEUEYNR-LURJTMIESA-N	203.242	0.905	0	1	BCAF	
C=C1C=C(C(F)(F)F)C(=O)N(CC(=O)O)N1	957615179	DICKRLXRKBCGAI-UHFFFAOYSA-N	236.149	0.420	0	1	BCAF	
O=C1CSC(NN/C=C2/C=CN=N2)=N1	13119756	RVTJSEXWZFSIHO-HYXAFXHYSA-N	209.234	0.531	0	3	BCAF	
C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	13599890	VCEONNJJOZVVIA-SFYZADRCSA-N	243.259	0.563	0	1	BCAF	
CC[C@H](C)[C@@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356417000	NDEACPULNGPFLX-XVKPBYJWSA-N	248.286	0.411	0	1	BCAF	
Oc1cc(N2C[C@@H]3C[C@@H]2CN3)cnc1Cl	100068347	ATZCFKPMQXDUNL-NKWVEPMBSA-N	225.679	0.991	0	1	BCAF	
O=c1oc2ncccc2n1CCN1CCOCC1	28261889	WMBKNLQADCJVTB-UHFFFAOYSA-N	249.270	0.322	0	1	BCAF	
CN(C)CC[C@H]1CNC(=O)c2cccnc2O1	26282900	JLVOGZVGPHLBHD-VIFPVBQESA-N	235.287	0.524	0	1	BCAF	
CC(C)(C)CC(=O)CC(=O)N[C@@H]1CCOC1=O	40631947	WVCJKLOIWJDWTB-SECBINFHSA-N	241.287	0.814	0	1	BCAF	
Nc1cnc(-c2nc3ncccc3[nH]2)nc1	587252971	VYIKRZHIZUKEIJ-UHFFFAOYSA-N	212.216	0.997	0	1	BCAF	
O=c1c2ccccc2[n+]([O-])c2n1CCC2	13480251	NVOVGOHWCUDFAY-UHFFFAOYSA-N	202.213	0.581	0	1	BCAF	
CCC[C@]1(N)C[C@@H](OC)O[C@@H](C)[C@@H]1O	17257690	ISURZKXDHYVLDF-XKNYDFJKSA-N	203.282	0.626	0	1	BCAF	
Nc1cc(-c2cc3c([nH]2)CCNC3=O)ccn1	28970302	HWAQPAHAJLWQCW-UHFFFAOYSA-N	228.255	0.945	0	1	BCAF	
COc1ccc(CCc2cc(=O)c(=O)[nH][nH]2)cc1	95591555	YDXOZGMGXDPRQB-UHFFFAOYSA-N	246.266	0.857	0	1	BCAF	
O=P(O)(O)O[P@](=O)(O)OCC/C=C/O	100927824	YCGPFMCUJHDYHD-HNQUOIGGSA-N	248.064	0.675	0	1	BCAF	in-vitro
CN/C(=C\[N+](=O)[O-])NC[C@@H]1CO[C@H](C)C1	103291968	FPDWRJKIGTWVPD-SGTXXOIZSA-N	215.253	0.296	0	1	BCAF	
CCC[C@]1(N)C[C@H](OC)O[C@@H](C)[C@H]1O	105526701	ISURZKXDHYVLDF-JLIMGVALSA-N	203.282	0.626	0	1	BCAF	
Cc1cccc(NNc2cc(=O)[nH]c(=O)[nH]2)c1	169343206	FBXBDHDNEYBGHX-UHFFFAOYSA-N	232.243	0.811	0	1	BCAF	
C[C@H](Cc1nc2ncc[nH]c-2n1)N(C)C	587192676	ZAFVLBAHFGVRFC-SSDOTTSWSA-N	205.265	0.797	0	1	BCAF	
CN(C(=O)C[C@H](N)N=O)[C@@H]1CCSC1	957871431	UBHCZJDCPLGNQQ-RNFRBKRXSA-N	217.294	0.392	0	1	BCAF	
CSc1ncc(F)c(N(CCO)CCO)n1	52643	LXZNLEVOSZZDGW-UHFFFAOYSA-N	247.295	0.129	0	3	BCAF	
O=C(O)CCC[C@H](CP(=O)(O)O)C(=O)O	13470229	DAPJWNDJASACPZ-RXMQYKEDSA-N	240.148	0.120	0	1	BCAF	
C[S@](=O)c1ccccc1NCC1=NCCN1	13473756	ISEQCXURNCTUCR-MRXNPFEDSA-N	237.328	0.838	0	1	BCAF	
CN1C=N[C@@H]2C(NC3CCCC3)=NC=N[C@@H]21	38372158	QIXIBVNYHPVTHM-MWLCHTKSSA-N	219.292	0.627	0	1	BCAF	
N[C@H](Cc1ccc(O)c(CC[18F])c1)C(=O)O	102206490	CZMWTWQTHUOMAN-XZPQNYRFSA-N	226.238	0.859	0	1	BCAF	
C[C@@H]1C[C@H]2N[C@H](C)C[C@H]3N[C@H](C)C[C@@H](N1)N23	238744096	MZEWYVRDJISVSS-UCFKJQRDSA-N	224.352	0.412	0	1	BCAF	
CC1(C)Oc2ccc(CO)cc2[C@H](O)[C@H]1O	238787245	ZACBNTNIKUDDES-WDEREUQCSA-N	224.256	0.744	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2ncc[nH]c-2n1	586924587	CLHOOSWNFQQFET-DJWKRKHSSA-N	224.245	0.320	0	1	BCAF	
C[C@@H]1CC(=O)N[C@H]2CC(=O)N(c3ccccc3)N12	618012102	REPOZKFIWUWPQC-MWLCHTKSSA-N	245.282	0.875	0	1	BCAF	
O=C(C=Cc1ccc(O)cc1)OC[C@H](O)CO	2356531427	YUQSZTOOHLGKGG-LLVKDONJSA-N	238.239	0.302	0	1	BCAF	
CO[C@@H]1CC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)N12	2356585221	IGUOFJDAFYIRET-IVZWLZJFSA-N	240.303	0.494	0	1	BCAF	
CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@@H]1O	36386594	KDIFLHQRDPSWHT-CSYMLDBXSA-N	246.303	0.617	0	3	BCAF	
Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](CO)C1	1612615	COZAZKCWQGBJDE-HTQZYQBOSA-N	231.259	0.518	0	1	BCAF	
N[C@@H](CC1=CCCCc2o[nH]c(=O)c21)C(=O)O	13494065	HJEPOXZLPHUVFE-ZETCQYMHSA-N	238.243	0.490	0	1	BCAF	in-vivo
COC[C@@H](C)[C@]1(O)OC(=O)C=C1OC	14638501	XAVWWBQJIQTIEU-MUWHJKNJSA-N	202.206	0.045	0	1	BCAF	
O=C(Cc1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1	103257356	WVAZXMMLJDFXEC-BETUJISGSA-N	245.326	0.692	0	1	BCAF	
CC(C)C[C@H](O)c1nc2c(O)nc(N)nc2[nH]1	586901476	QCMZBXGZRKLBFQ-YFKPBYRVSA-N	237.263	0.720	0	1	BCAF	
COn1c(O)nc2cc(Cl)ccc2c1=O	1772651006	RWUFCTKHARAOGA-UHFFFAOYSA-N	226.619	0.814	0	1	BCAF	
O=P(O)(O)[C@@H]1CCC[C@](O)(c2nc[nH]n2)C1	6119239	YESMZYJHWDFHDH-HTRCEHHLSA-N	247.191	0.113	0	1	BCAF	
C[C@H](O)Cn1cnc2c(S)nc(F)nc21	33504544	XSFNVACWJMTADR-BYPYZUCNSA-N	228.252	0.635	0	1	BCAF	
CCCCCCN[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O	40743371	GFQKBOCHLORJPB-QCNOEVLYSA-N	229.320	0.177	0	1	BCAF	
NCc1csc(NC(=O)c2ccn[nH]2)n1	73196793	GUETXQRBLLAYEO-UHFFFAOYSA-N	223.261	0.577	0	1	BCAF	
NC1=CC(N)=N[C@@H]2OC(c3ccccc3)=NN12	73388670	YUBPPJAVUHFGBA-NSHDSACASA-N	229.243	0.135	0	1	BCAF	
O=c1c(-c2nnn[nH]2)c[nH]c2ccc(F)cc12	95236447	FKDXLSINWVFXIC-UHFFFAOYSA-N	231.190	0.847	0	1	BCAF	
O[PH](O)(O)C(=S)c1ccccc1	169723811	QBNXJIUUWUZFKU-UHFFFAOYSA-N	204.187	0.834	0	1	BCAF	
CCNC(=O)[C@@H](C(N)=O)c1ccccc1	299853451	KKQYKAJVNLLLGM-SECBINFHSA-N	206.245	0.392	0	1	BCAF	
COC(=O)Cn1[nH][n+](=O)c2cc(C)c(C)cc21	377849471	WYCCIQYGYZBSAM-UHFFFAOYSA-N	236.251	0.674	0	1	BCAF	
CC(=O)S[C@]12CCC[C@H]1C(=O)NC2=O	1772643125	BHDMOTSXKZPLNI-IMTBSYHQSA-N	213.258	0.461	0	1	BCAF	
O=C1NC(=S)NC1=Cc1ccccc1O	1857623378	DAJICUYKPNPGQQ-UHFFFAOYSA-N	220.253	0.737	0	1	BCAF	
C[C@@H](O)CC[C@H](O)C=CC=CC(=O)O	2356522725	QMMVXQIBLWLVGD-RKDXNWHRSA-N	200.234	0.705	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@@]2(C)C[C@H](O)[C@@H](O)[C@@]1(C)CO2	2356656914	OSIJBLWRVJSSLF-LVTVNPDKSA-N	242.315	0.460	0	1	BCAF	
CO[C@]12C[C@@]3(C)O[C@H]4O[C@@]3(O)C[C@H]1[C@@H]4CO2	2356684137	KCAAGBCFVTYDEV-CFNOZWBQSA-N	228.244	0.219	0	1	BCAF	
N[C@H](CC12CC(CC(=O)O)(C1)C2)C(=O)O	40829061	PUVZBKNBZQYKBF-STOUBEHRSA-N	213.233	0.433	0	1	BCAF	
NCCCNCCCNC1=NCCCCC1	64453751	KQJZEBPRMQJTLN-UHFFFAOYSA-N	226.368	0.877	0	1	BCAF	
Nc1ccn(CC2(CO)CC=CC2)c(=O)n1	136669828	JLJIPFHISDWCAB-UHFFFAOYSA-N	221.260	0.154	0	1	BCAF	
COc1ccc(C=C2NC(=O)NC2=O)cc1O	1857622056	CVEPZWFFKVWAMM-UHFFFAOYSA-N	234.211	0.581	0	1	BCAF	
Cc1ccc2c(c1C)=NC1=C3NON=C3CCC=21	104026298	YPSHDGYCYJZMCD-UHFFFAOYSA-N	239.278	0.984	0	3	BCAF	
CCN1C(=O)N(C)[C@@H](N(O)C(=O)NC)C1(C)C	4295815	PPNMBHZXDJFKNX-ZETCQYMHSA-N	244.295	0.509	0	3	BCAF	
CN1C(=O)[C@H]2C=C[C@H]1[C@@H]1CC[C@@H]2N(C)C1=O	102960024	GGGJQKQBVMSMKP-XKNYDFJKSA-N	220.272	0.250	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@@H](OCc2cnco2)N1	27617001	RWZUNNQJTHSZPF-MRVPVSSYSA-N	234.219	0.163	0	1	BCAF	
CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1[C@@H](O)C(C)=O	2356588671	ZUVDWANJVVXNTN-LVEVGFFFSA-N	226.272	0.036	0	1	BCAF	
O=C(O)/C(O)=C/S(=O)(=O)c1ccccc1	33815198	NXFLZFDVRUOVNH-VURMDHGXSA-N	228.225	0.944	0	1	BCAF	
C[C@H](N)COC[C@H](C)OC[C@@H](C)OC[C@@H](C)N	34475880	WTFAGPBUAGFMQX-WHOHXGKFSA-N	248.367	0.508	0	1	BCAF	
C1CC1[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1	40979505	RLSHBELHXNJQCT-LURJTMIESA-N	216.248	0.715	0	1	BCAF	
O=C1OCC[C@@]12CC[C@@H](CO)C[C@H]2O	238735210	ZLQFOZOXFCXESK-NQMVMOMDSA-N	200.234	0.073	0	1	BCAF	
C[C@@]12CCCC(=O)C1=Nc1c(nc(N)[nH]c1=O)N2	98209587	FFUUFCSJQNSUEJ-LLVKDONJSA-N	247.258	0.362	0	1	BCAF	in-vitro
CO[C@H](CCO)C[C@H](O)C[C@@H]1CC=CC(=O)O1	473095733	XPIWTOFXTZAYFQ-AXFHLTTASA-N	244.287	0.397	0	1	BCAF	
Cc1cnc2[nH]c(C[C@@H](O)CC(=O)O)nc2c1	586890887	PFGLFJXGHKGDDD-SSDOTTSWSA-N	235.243	0.644	0	1	BCAF	
Cc1nc(C2CC2)cc([C@H](O)CO)c1C(=O)O	1857591612	JZPIGALUWNZQSI-SNVBAGLBSA-N	237.255	0.991	0	1	BCAF	
CNC(=O)c1cccc(C[C@H](N)C(=O)O)c1	1857652208	MOUPFWHCJUMJAN-VIFPVBQESA-N	222.244	0.001	0	1	BCAF	
C[C@@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1	3960022	ZVAJFORRABLTFP-DUCCMJIMSA-N	249.266	0.658	0	1	BCAF	
C[C@@H](O)[C@@H](O)C=Cc1cccc(O)c1C=O	2356687754	ZZWHWGZFHPVYFV-KCJUWKMLSA-N	222.240	0.960	0	1	BCAF	
CN1C(=O)CS(=O)(=O)[C@H]1c1ccccc1	39205477	CEELHXPSUUMMFW-JTQLQIEISA-N	225.269	0.572	0	1	BCAF	
CN(C)c1ccc([C@@H](O)P(=O)(O)O)cc1	82052606	JWGUZAYFVRODRS-VIFPVBQESA-N	231.188	0.921	0	1	BCAF	
CCCn1cnc(C[C@H](OCCN)C(=O)O)c1	45387306	JAMWMFGAEKLEEJ-JTQLQIEISA-N	241.291	0.264	0	1	BCAF	
NC(=O)c1cccc(OCCCn2cncn2)c1	96923069	HVYPKZBJXGXNOS-UHFFFAOYSA-N	246.270	0.846	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2cc(F)cnc2[nH]1	586887046	DCCBMSUDVGWRMI-ZCFIWIBFSA-N	239.206	0.475	0	1	BCAF	
COc1nccc2nc(C[C@@H](C)O)[nH]c12	586891109	MWGVYGPVTJZBDP-ZCFIWIBFSA-N	207.233	0.890	0	1	BCAF	
OCCc1nc2c(S)nc(S)nc2[nH]1	586894453	GJLLEXAGQOQTQU-UHFFFAOYSA-N	228.302	0.465	0	1	BCAF	
CCNc1c(N(C)CCCN(C)C)c(=O)c1=O	1857604134	DKLRVYIBCLXUSJ-UHFFFAOYSA-N	239.319	0.102	0	1	BCAF	
Nc1nc2c(Cc3ccco3)c(N)[nH]c2c(=O)[nH]1	13454791	CTDMAIGDJQOLRG-UHFFFAOYSA-N	245.242	0.599	0	1	BCAF	
CNC(=O)NCCSCc1[nH]cnc1C	27554787	FNNGFNABSUBQOZ-UHFFFAOYSA-N	228.321	0.880	0	1	BCAF	
CC[C@@H]1C(=O)N2C=CSC2=[N+](CC)C1=O	28755848	FJUDVAQTKNYSRN-ZETCQYMHSA-N	225.293	0.988	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCN1Cc1ccccn1	95896351	LTCPLTFKYLIIMO-CSKARUKUSA-N	220.232	0.562	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)OC	100509907	VGQLNJWOULYVFV-BGZDPUMWSA-N	210.229	0.771	0	1	BCAF	
Nc1ncnc2[nH]c([C@H]3CC[C@@H](O)CC3)nc12	586896013	GKLUIRJICSNPNB-KNVOCYPGSA-N	233.275	0.954	0	1	BCAF	
N=c1[nH]cc2nc([C@H]3CCOC3)nc-2[nH]1	586912850	WUOCHXIKFTZMGI-YFKPBYRVSA-N	205.221	0.221	0	1	BCAF	
Cn1nc(-c2nc3cnncc3[nH]2)c(F)c1O	587155391	KWEWVCXGSZPDGH-UHFFFAOYSA-N	234.194	0.598	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2ccnc(N)c2[nH]1	587258762	CDQRZQMJNBQRKQ-LURJTMIESA-N	249.274	0.493	0	1	BCAF	
OCCNC1=NCCc2cc3c(cc2N1)OCO3	1772607321	AYQFKASUJPEFFG-UHFFFAOYSA-N	249.270	0.321	0	1	BCAF	
CC1(C)[C@H]2C[C@](C)(O)[C@@]1(C)[C@H](O)[C@H]2O	2356387067	GRLGJKOBRSOQMC-YBSMEWOOSA-N	200.278	0.525	0	1	BCAF	
Cn1c(=O)sn(Cc2ccccc2)c1=O	1911573344	RSIKCGZKKCFYDI-UHFFFAOYSA-N	222.269	0.657	0	1	BCAF	
N[C@@H](Cc1ccc(O)cc1CC[18F])C(=O)O	101815955	BCEXKJIMKHSKPP-LRAGLOQXSA-N	226.238	0.859	0	1	BCAF	
CC(C)[C@@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356528352	VFDJEJCELMPUBS-VIFPVBQESA-N	234.259	0.021	0	1	BCAF	
C[C@@H]1CC[C@@]2(N[C@H]3Cc4c2ccnc4C3=O)C1=O	963290743	YERHJYDNGYVAHQ-IMIVBSTGSA-N	242.278	0.987	0	1	BCAF	
COCCCNc1nc2[nH]cnc2c(=O)[nH]1	95485821	LJOQGFZRSRKXDI-UHFFFAOYSA-N	223.236	0.095	0	1	BCAF	
CC(=O)NCCOc1cccc2c1OCCO2	13781807	BNDIUJAGIVERMC-UHFFFAOYSA-N	237.255	0.973	0	1	BCAF	
C[C@H](CCC(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26169013	HFEMSXUDDXCQCC-HTQZYQBOSA-N	243.259	0.563	0	1	BCAF	
CC[C@@H](O)c1cnn2c(NC)nc(C)nc12	40393029	UMYXPTBIXWBHSG-MRVPVSSYSA-N	221.264	0.918	0	1	BCAF	
CN(C)/C=C/c1ccc2c(O)nc(O)nc2n1	587370127	UAUPMZZOVUOKLY-AATRIKPKSA-N	232.243	0.968	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cc(N)ncc2[nH]1	586925990	LKIHJELXPZZOLO-NSCUHMNNSA-N	238.272	0.555	0	1	BCAF	
CO[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587561591	RVFOIGFQLVUHPI-ZETCQYMHSA-N	247.254	0.940	0	1	BCAF	
COC(=O)/C(=C\N(C)C)n1cccc1C=O	1857586237	LXJDFKLXAYLHMS-JXMROGBWSA-N	222.244	0.834	0	1	BCAF	
C/C(=C\CO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C	1857608597	YWPKCZZSHZEQGJ-IVMLVQDOSA-N	228.288	0.874	0	1	BCAF	
CC(=CC(=O)NCCCC(=O)O)CCO	2356533892	CPVSDCNZYNEHTP-UHFFFAOYSA-N	215.249	0.296	0	1	BCAF	
C[C@@H]1CC[C@]2(C[C@@H](O)[C@@H](CC(=O)O)O2)O1	2356616339	TZUFEMKJENBYIQ-DQUBFYRCSA-N	216.233	0.506	0	1	BCAF	
N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1	34930550	VTBBVHAOBBELOH-KOLCDFICSA-N	210.277	0.319	0	1	BCAF	in-vivo
CC1(C)OC(=O)c2c1ccn(CCO)c2=O	84709477	BONHDHMCFWMJLN-UHFFFAOYSA-N	223.228	0.246	0	1	BCAF	
N=c1[nH]cc2nc(-c3csc(O)n3)nc-2[nH]1	587018089	TXPRYQKNAKOSGH-UHFFFAOYSA-N	234.244	0.546	0	1	BCAF	
C/C(C(=O)O)=C1\NNC(=O)c2ccccc21	958527456	PSFAVCMHYBLEKM-RMKNXTFCSA-N	218.212	0.750	0	1	BCAF	
CCc1nnc2nnc(N3CCCC3)nn12	1772633895	AQONWBXFWCQPEF-UHFFFAOYSA-N	219.252	0.077	0	1	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@@]1(O)[C@@H](O)CCC[C@@H]21	5712163	GKYOQJWWFQBXEP-FPYNETTCSA-N	240.299	0.994	0	1	BCAF	
CC[C@@H](C)NC(P(=O)(O)O)P(=O)(O)O	13643260	YYRQOECREFNIAG-SCSAIBSYSA-N	247.124	0.014	0	1	BCAF	
O=C1CCCN(c2cccc(CO)c2)N1	180064	KCBUCYYXXMGMAH-UHFFFAOYSA-N	206.245	0.810	0	1	BCAF	
N[C@@](Cc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	27106691	XQZXVWQHFHFIIL-OUJBWJOFSA-N	249.266	0.732	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](/C=C\F)CC1=O	34027676	YLZPTPADBPEBPI-WLFSLNMXSA-N	214.240	0.582	0	1	BCAF	
CC(=O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O	238763345	NCWNPMLWLHPEHL-GXSJLCMTSA-N	224.212	0.351	0	1	BCAF	
COc1nccc2nc(COCC(=O)O)[nH]c12	587562867	IDUQYQFBUBLMLD-UHFFFAOYSA-N	237.215	0.568	0	1	BCAF	
COC(=O)[C@H](C)n1c(C=O)ccc1CO	2356720670	GDPVGSOBUOFHQM-ZETCQYMHSA-N	211.217	0.527	0	1	BCAF	
Cc1nc2[nH]onc2c2nccc(=O)c12	100608393	DBHPKVPLQAHDAM-UHFFFAOYSA-N	202.173	0.768	0	3	BCAF	
CN1C(=O)[C@H]2[C@@H](c3ccccc3)N(C)O[C@H]2C1=O	28647534	IUHLUIHVNKAUJW-HBNTYKKESA-N	246.266	0.588	0	1	BCAF	
Cc1no[n+]([O-])c1-c1ccc(C(=O)O)cc1	40845795	UWJGUTOFYWTKEA-UHFFFAOYSA-N	220.184	0.982	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@H]2CC[C@H](CO)[C@H]2O1	40917940	GQMHBRPGCGHEQY-UVOCVTCTSA-N	200.278	0.933	0	1	BCAF	
CN(C)C(=O)n1nnnc1CCc1ccccc1	40938231	UWUGHOJZYFTIIK-UHFFFAOYSA-N	245.286	0.988	0	1	BCAF	
Cc1ncoc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	169711254	OSZKSIGQUBTHTF-AOOOYVTPSA-N	235.287	0.665	0	1	BCAF	
Nc1cc2nc([C@H](N)C3CC3)[nH]c2cn1	587255524	JLUBOQWJRSMINT-SECBINFHSA-N	203.249	0.950	0	1	BCAF	
COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)CC(=O)C[C@@H]12	2356316232	OBKKJIQNSYTIOB-HBKOLKPQSA-N	240.255	0.623	0	1	BCAF	
CC(=CC=C[C@@](C)(O)[C@H](C)O)C(=O)O	2356699448	TYYVOCXVAZZZSN-WCBMZHEXSA-N	200.234	0.705	0	1	BCAF	
O=c1c2c([nH]n1Cc1ccccc1)CCNCC2	101291440	HPTRPGKTBJNXBW-UHFFFAOYSA-N	243.310	0.913	0	1	BCAF	
C[C@@H]1C[C@@H](O)N(Cc2ccncc2)C(=S)N1	103201927	LCMYAOOBRFCNTN-PSASIEDQSA-N	237.328	0.869	0	1	BCAF	
N[C@@H](Cc1ccc(OCC[18F])cc1)C(=O)O	101627026	QZZYPHBVOQMBAT-LRAGLOQXSA-N	226.238	0.989	0	1	BCAF	
C[C@@H](O)/C=C/[C@]1(O)[C@H](C)CC(=O)C[C@]1(C)CO	85934736	RLKZNMMKYFJAPM-GRAZROOCSA-N	242.315	0.652	0	1	BCAF	
CCN(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C	3597576	AKRSNNDSRNCUEU-DTWKUNHWSA-N	243.307	0.180	0	1	BCAF	
O=C(/C=C/c1ccc(O)cc1)OC(CO)CO	13409699	FFUFAQREPMLRLE-ZZXKWVIFSA-N	238.239	0.302	0	1	BCAF	
Cc1nc2ncnn2c2c1N(C)CCN2C	28021327	VRKAPANASRHVGW-UHFFFAOYSA-N	218.264	0.319	0	1	BCAF	
COC[C@@]12CC[C@@H]([C@H](C(=O)OC)C1)N2N=O	71317288	ZNTCTLMHACCBJR-KHQFGBGNSA-N	228.248	0.710	0	1	BCAF	
O=C(c1ccncc1)N1C[C@H]2CN[C@H](C2)C1	95576496	SXXVFTHHNPFWFL-MWLCHTKSSA-N	217.272	0.516	0	1	BCAF	
CN(C)c1ccc(N)c2[nH]cnc(=O)c12	96937609	ZWLIXBYVMJEFSF-UHFFFAOYSA-N	204.233	0.571	0	1	BCAF	
[O-][n+]1nc(NC2CCC2)[n+]([O-])c2ccccc21	103069548	LFZPAXRSXWJNDB-UHFFFAOYSA-N	232.243	0.466	0	1	BCAF	
C[C@@H]1O[C@H](n2cnc3c(N)nccc32)C[C@H]1O	253690030	QNALDDKSDOJILC-ZQARSLAVSA-N	234.259	0.682	0	1	BCAF	
CC1(C)OC(=O)C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1	586906147	CEEOHMQYAGWHIQ-RXMQYKEDSA-N	247.258	0.526	0	1	BCAF	
Nc1ncnc2nc(/C=C/C=C/C(=O)O)[nH]c12	587969783	WWVJVYZWMNIERH-ZPUQHVIOSA-N	231.215	0.589	0	1	BCAF	
CCC[C@H](O)[C@@H](O)C=CC(=O)NCC(C)C	2356574549	DVFBBRGYRFXMCJ-QWRGUYRKSA-N	229.320	0.837	0	1	BCAF	
C[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@H]1O	26183522	ORUREXCBCPRFQK-MUDVNKCMSA-N	248.286	0.316	0	1	BCAF	
C[C@@]1(C(=O)O)Cc2cc(C(=O)O)ccc2CN1	26496146	KNMRLLNWZRQFSV-LBPRGKRZSA-N	235.239	0.874	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	2356644185	VYUQPLFRNDQDHW-VXGBXAGGSA-N	237.299	0.871	0	1	BCAF	
O[C@@H](c1nc2cncnc2[nH]1)C1CCOCC1	586915659	GMPAJHUGKKMUPF-SECBINFHSA-N	234.259	0.813	0	1	BCAF	
N[C@H](N=O)c1cnc(OCC(F)F)cn1	957630174	GAFLBRCXMLXLIL-SSDOTTSWSA-N	218.163	0.844	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@H]1c1ccccc1	13756327	IFLWVSHRWAIVQF-AATLWQCWSA-N	235.239	0.513	0	1	BCAF	
O=c1ccc(CCc2nc(CC3CC3)no2)n[nH]1	19774909	YFDDULZJFAEBIC-UHFFFAOYSA-N	246.270	0.891	0	1	BCAF	
Nc1c(C2=NCCN2)cnn1-c1cccc(F)c1	73166452	AQGHNCPOQIXXNU-UHFFFAOYSA-N	245.261	0.943	0	1	BCAF	
COC(=O)[C@H]1C[C@@H]2N[C@H]1CC[C@H]2OC(C)=O	95542170	OQEZCRILFQEXNM-AATLWQCWSA-N	227.260	0.232	0	1	BCAF	
N[C@@]1(c2nc3c(Cl)ncnc3[nH]2)CCOC1	587247756	YICLPLMDVHESNT-VIFPVBQESA-N	239.666	0.581	0	1	BCAF	
CN1C(=O)c2ccccc2[C@]12CC(O)=NC2=O	3781551	SORUAESFPBVWDQ-LBPRGKRZSA-N	230.223	0.854	0	1	BCAF	
CC(=O)O[C@]12CCC[C@@H]1[C@]1(O)[C@@H](O)CCC[C@H]21	5712157	GKYOQJWWFQBXEP-MOLYVOAJSA-N	240.299	0.994	0	1	BCAF	
COc1cc(C[C@H]2CNC(=N)NC2=N)ccc1O	13757870	AEVQGDTWXFVBNY-QMMMGPOBSA-N	248.286	0.664	0	1	BCAF	
O=c1[nH]cnc2c1ncn2[C@@H]1CCC[C@@H]1CO	26144176	MURBYUURYLXTDD-HTQZYQBOSA-N	234.259	0.453	0	1	BCAF	
O=c1c2cc(O)ccc2nc2n1CCCN2	299832223	SQPUWEQANTVMHG-UHFFFAOYSA-N	217.228	0.918	0	1	BCAF	
Cc1cccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12	586890084	NGGLLSTWJRCQIQ-DTWKUNHWSA-N	236.227	0.350	0	1	BCAF	
N[C@H]1CC[C@@H]1c1nc2c(O)nc(S)nc2[nH]1	587246108	CPRGOUFOCUFQKW-IMJSIDKUSA-N	237.288	0.552	0	1	BCAF	
CC(C)C[C@@H](NC=O)C(=O)N1CCCC1=O	2356801143	RJUBCHXDUMKQQH-SECBINFHSA-N	226.276	0.296	0	1	BCAF	
CN1C[C@@H](C2=NCCN2)Oc2ccc(CO)cc21	13518798	NHUFNBSQNJEASQ-LBPRGKRZSA-N	247.298	0.378	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CO)[C@@H]2O1	26276521	OLRTWZSGWWLUPJ-CDUCUWFYSA-N	241.243	0.136	0	1	BCAF	
Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1	28970242	FMVMPEYKBFJPAD-UHFFFAOYSA-N	229.243	0.340	0	1	BCAF	
CC(C)CN1CCN(C)C[C@@H]1C1=NCCN1	29342745	MGDJCMYVTJLDJQ-LLVKDONJSA-N	224.352	0.260	0	1	BCAF	
CN1C=CN(CCS(C)(=O)=O)/C1=C\N=O	136896920	UYJGLIBVYSAUJF-FPLPWBNLSA-N	231.277	0.315	0	1	BCAF	
CNC(=O)c1ccc2nc(NC)[nH]c2c1	201942330	XDZSXPUYOCYHHS-UHFFFAOYSA-N	204.233	0.964	0	1	BCAF	
N[C@@]1(c2nc3cccc(C(=O)O)c3[nH]2)CCOC1	587248083	CBSMDUBEXBHDJU-LBPRGKRZSA-N	247.254	0.835	0	1	BCAF	
N[C@@H](c1nc2c(O)nc(S)nc2[nH]1)C1CC1	587255944	VXERIPANBVJTLI-SCSAIBSYSA-N	237.288	0.757	0	1	BCAF	
CC(=O)OCC1=CCN2CC[C@H](OC(C)=O)[C@H]12	2356705130	WIDNPNFLUCYNMB-RYUDHWBXSA-N	239.271	0.496	0	1	BCAF	
O=C(O)C=CC=CCCC[C@H](O)CO	2356799390	UKEJNPOKFAQIRU-VIFPVBQESA-N	200.234	0.707	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@H](C)[C@H](O)C[C@@H](O)[C@@]1(C)CO	2356540093	LSSSDBQTAUBGLM-WTHWOGDNSA-N	244.331	0.300	0	1	BCAF	
COc1c(C(=O)O)ncc(C(=O)O)c1C(=O)O	39123716	NBCMMZUYPPZJGF-UHFFFAOYSA-N	241.155	0.185	0	1	BCAF	
C1CC1[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1	40979503	RLSHBELHXNJQCT-ZCFIWIBFSA-N	216.248	0.715	0	1	BCAF	
COC(=O)[C@@]12C(=O)C[C@@H]3CC[C@H]1[C@]32C(=O)OC	195508581	GEVGDEQNKZETAZ-ZWRCQFPCSA-N	238.239	0.318	0	1	BCAF	
CN(C)C(=O)Cc1nc2c(N)ccnc2[nH]1	587197633	QSNWCFMVTPWVMC-UHFFFAOYSA-N	219.248	0.171	0	1	BCAF	
Nc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cn1	587246409	IJHKEHJIQOXQRH-WDSKDSINSA-N	203.249	0.745	0	1	BCAF	
NC(=O)c1nnc2c1ccc1[nH][nH]cc12	169685088	XDVANVCGGULKTN-UHFFFAOYSA-N	201.189	0.538	0	1	BCAF	
O=C(O)Cn1nc2c(cc1=O)Cc1ccccc1-2	13604578	WUBNQDDDKTUJJR-UHFFFAOYSA-N	242.234	0.899	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@@H]1CC[C@H](CO)C1	40584449	XHOHQNKDKDZWHE-BDAKNGLRSA-N	247.302	0.817	0	1	BCAF	
COC(=O)c1ccccc1NCC1=NCCN1	40791337	CGAOZWXESGMCAM-UHFFFAOYSA-N	233.271	0.887	0	1	BCAF	
O=C(O)c1cc(COP(=O)(O)O)co1	59066380	HBBAYUWHMCZRLK-UHFFFAOYSA-N	222.089	0.587	0	1	BCAF	in-vitro
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(C)=O)C[C@@H]1N2C	169350477	ZBNGGJNWFWYOJK-USZNOCQGSA-N	241.287	0.716	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cnccc2[nH]1	587236602	YGBJDLCBZJBMSC-RQJHMYQMSA-N	216.244	0.807	0	1	BCAF	
O=C1C=CCCN1C(=O)/C=C/c1cnccn1	1857761739	OLKZODWBRSTRHB-SNAWJCMRSA-N	229.239	0.805	0	1	BCAF	
CCOC(=O)Nc1sn[n+](C)c1C	15952916	ZDRSZODSIFJIET-UHFFFAOYSA-O	202.259	0.844	0	3	BCAF	
CC(=O)Nc1ccc(C(=O)O)cc1CC(=O)O	3591756	KWXWLBRYCMLCIA-UHFFFAOYSA-N	237.211	0.970	0	1	BCAF	
Cc1nc2sc(S(N)(=O)=O)nn2c1C	28225372	GEWVLTZBLCTBER-UHFFFAOYSA-N	232.290	0.055	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@@H](C)N)=C(O)O	69486210	KKNSFNYPKNFVJM-PHDIDXHHSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	27098087	NBKWLHXOEANVKP-KIJLLGNVSA-N	245.363	0.647	0	1	BCAF	
CC1=CC[C@@H](Nc2cc(=O)[nH]c(=O)[nH]2)C=C1	49110287	FGJUTFZGZRUASJ-QMMMGPOBSA-N	219.244	0.750	0	1	BCAF	
C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(C)=O)C(=O)O	85593151	LSCJVLCJZLTGSD-TWATXNQGSA-N	229.276	0.539	0	1	BCAF	
COc1nn(Cc2cccc(N)c2)c(=O)o1	473136355	QGFPZGVBASJTKW-UHFFFAOYSA-N	221.216	0.475	0	1	BCAF	
O=C(O)C[C@](O)(CCc1ccccc1)C(=O)O	653714816	OEGHZSQZBYBRKM-GFCCVEGCSA-N	238.239	0.910	0	1	BCAF	
NC(=O)NCCC[C@H](N)c1nc2cnccc2[nH]1	587259803	MRNGFEXUEJFWBU-ZETCQYMHSA-N	248.290	0.406	0	1	BCAF	
N[C@H](Cc1cccc(C[C@@H](N)N=O)c1)N=O	957756622	DOJMUHQEIGUKRI-UWVGGRQHSA-N	222.248	0.874	0	1	BCAF	
CC(C)Cn1c(O)nc(O)c1CC(=O)O	957965175	MRYYPQSGDCDCQK-UHFFFAOYSA-N	214.221	0.577	0	1	BCAF	
CC(C)C(NC(=O)[C@@H](N)CCCCN)=C(O)O	69487501	QEPHALCKGLOMDC-QMMMGPOBSA-N	245.323	0.500	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)O	2356669541	GQRHWZJLXPDUAP-BESMBUEOSA-N	234.292	0.226	0	1	BCAF	
O=C(O)C=CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	2356758882	NZERRTYPTPRCIR-ACLDMZEESA-N	242.300	0.573	0	1	BCAF	
COc1c(C)c2c(c(O)c1CCO)C(=O)OC2	33493517	CLFMXJZUAZXYDX-UHFFFAOYSA-N	238.239	0.914	0	1	BCAF	
CCC[C@H](NC[C@@H](O)[C@@H](N)CC(C)C)C(=O)O	263621173	WENKKRZBAKQUEN-GARJFASQSA-N	246.351	0.564	0	1	BCAF	in-vitro
CS(=O)(=O)/C=C/c1nc2ccnc(O)c2[nH]1	586927090	SQPUMAGIEXXXSG-HWKANZROSA-N	239.256	0.679	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)O	13649100	WNZRZDOZYWFTOC-CBHQDSPSSA-N	225.244	0.311	0	1	BCAF	
C[C@H](CCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O	2356345335	NZMXMOQNHSVRAJ-ZBGLXGBJSA-N	248.275	0.113	0	1	BCAF	
CCNc1ncc2nc(C)c(=O)n(C)c2n1	4238805	WZRKYSAVLOLXJN-UHFFFAOYSA-N	219.248	0.464	0	1	BCAF	
c1ccn(Nc2ccc(N3CCOCC3)nn2)c1	26017355	BBXMMWIXNGBCNT-UHFFFAOYSA-N	245.286	0.990	0	1	BCAF	
CC(C)(C)c1nnc(NS(N)(=O)=O)s1	40917673	JJBJNTIFYMQMKH-UHFFFAOYSA-N	236.322	0.451	0	1	BCAF	in-vivo
NC(=O)c1cn([C@H](CO)c2ccccc2)cn1	13488359	VZRIWPRGGIRLSD-LLVKDONJSA-N	231.255	0.564	0	1	BCAF	
Cn1c(=O)cc(NNc2ccc(O)cc2)[nH]c1=O	169343214	VZCYWLOAPVGWJS-UHFFFAOYSA-N	248.242	0.218	0	1	BCAF	
Nc1ccn([C@H]2C[C@@H]3CCCN3O2)c(=O)n1	28338941	PHVHFYPJIAIFOW-IONNQARKSA-N	222.248	0.124	0	1	BCAF	
N[C@H](CC12CC(CP(=O)(O)O)(C1)C2)C(=O)O	40395481	RTCJYOUKEOFKFL-KXNKJCORSA-N	249.203	0.136	0	1	BCAF	
Cc1onc(O)c1[C@H](C(=O)O)N(C)C	89454888	LODGDZBYLCLXJT-ZCFIWIBFSA-N	200.194	0.376	0	1	BCAF	
NC(=O)c1cncc2[nH]c(C3CCNCC3)nc12	95605522	HOEVWIQPVHJYQD-UHFFFAOYSA-N	245.286	0.524	0	1	BCAF	
Cc1cccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12	586890080	NGGLLSTWJRCQIQ-BDAKNGLRSA-N	236.227	0.350	0	1	BCAF	
COCCCc1cnc2c(N)nccn12	1857607439	OPFVNNUVTMKPSN-UHFFFAOYSA-N	206.249	0.891	0	1	BCAF	
COC(=O)C1=C[C@H](C)C[C@@H]2CC[C@H](O)[C@]12O	2356442769	ORSSYGLEOAUGLC-WQWPXVFUSA-N	226.272	0.628	0	1	BCAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NC=C(O)O	69488300	IHCHVOFGTXZNNE-VIFPVBQESA-N	238.243	0.293	0	1	BCAF	endogenous,in-vitro
C[C@](O)(CCCP(=O)(O)O)CC(=O)O	78937576	XRCIRZGXKWCWNQ-ZETCQYMHSA-N	226.165	0.170	0	1	BCAF	in-vitro
N=c1ccc(Cc2nc3cc[nH]c(=N)c3[nH]2)c[nH]1	587255036	VZQZONXNEFSUAA-UHFFFAOYSA-N	240.270	0.769	0	1	BCAF	
CC(=O)N[C@@H](C)c1ccc2c(O)nc(O)nc2n1	587369843	PWUFJOBWSBIFTJ-YFKPBYRVSA-N	248.242	0.633	0	1	BCAF	
O=C(O)COCc1nc2cnc(Cl)[nH]c-2n1	587563696	WUJIWVTXLYPWKC-UHFFFAOYSA-N	242.622	0.559	0	1	BCAF	
O=c1c2cccnc2nc2n1NCCCC(O)=N2	1649419	IXWUUVRXGVEUSH-UHFFFAOYSA-N	245.242	0.717	0	1	BCAF	
COc1ccc2c(c1)n(C)c(=O)c1nnc(O)n12	27190327	DHBWHTRSKSABPE-UHFFFAOYSA-N	246.226	0.295	0	1	BCAF	
CC(C)[C@H](NC(=O)NO)C(=O)NC1CCCC1	28115465	FQAXYJCNJPFQEY-VIFPVBQESA-N	243.307	0.758	0	1	BCAF	
O=C(CCN(CCO)CCO)c1nccs1	45364697	NBPOWXPYXDHFKT-UHFFFAOYSA-N	244.316	0.003	0	1	BCAF	
CCOC(=O)C1CCN(C(=O)NO)CC1	59259573	FQXJSAOLYAUFAI-UHFFFAOYSA-N	216.237	0.360	0	1	BCAF	
N=C(NCc1cccnc1)c1cnccn1	95593420	NHWAVZZGKZBBKH-UHFFFAOYSA-N	213.244	0.987	0	1	BCAF	
CC(C)(O)CCC[C@@H](C(=O)O)[C@@H]1CNC(=N)N1	96915253	GBSCWVANWSJNOB-SFYZADRCSA-N	243.307	0.125	0	1	BCAF	
CCC/C(CO)=C1\O[C@@H]2CC(=O)N2[C@@H]1C(=O)O	116195105	MMKATEMYLYLBTG-FABCMWHDSA-N	241.243	0.075	0	1	BCAF	
CCCn1c(=O)n(C)c(=O)c2c1ncn2CC	12405452	MBUIHYBKDMAGEF-UHFFFAOYSA-N	236.275	0.327	0	1	BCAF	
O=C1CCNCCN1[C@H](CO)Cc1ccccc1	15934030	QTZRSCUNHXQXOK-ZDUSSCGKSA-N	248.326	0.412	0	3	BCAF	
Nc1ccn([C@H]2C[C@@H](CO)C=C2F)c(=O)n1	13644702	GWTRSVUDRSVUFO-XPUUQOCRSA-N	225.223	0.232	0	1	BCAF	
CCOCc1noc([C@H]2CN=CNC2)n1	13761765	MXWQCXJSLXPRIY-UHFFFAOYSA-N	210.237	0.321	0	1	BCAF	
COC(=O)[C@H](CO)c1ccc(O)c(OC)c1	14455085	ZQMCMXRXLGCJJJ-MRVPVSSYSA-N	226.228	0.650	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1\[C@H](F)[C@H]1CO	34947161	WYSBZIQYOIAWBJ-PAABYIGWSA-N	235.222	0.210	0	1	BCAF	
CC(C)[C@@H]1NC(=O)/C(=C/c2c[nH]cn2)NC1=O	36379381	VFDJEJCELMPUBS-CHDHTGKKSA-N	234.259	0.021	0	1	BCAF	
COC[C@]12CC[C@@H]([C@@H](C(=O)OC)C1)N2N=O	169354003	ZNTCTLMHACCBJR-NRPADANISA-N	228.248	0.710	0	1	BCAF	
COc1cc(CNC(=O)CO)ccc1O	892453719	VXJJNKQXUYCKEG-UHFFFAOYSA-N	211.217	0.009	0	1	BCAF	
CN1CCO[C@H](OC(=O)C(C)(C)C)C1	2356284060	MBPYFIQHWIYYEW-MRVPVSSYSA-N	201.266	0.864	0	1	BCAF	
CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]1O	2356519025	KOASSBQKBFHBBF-ZKKRXERASA-N	234.292	0.021	0	1	BCAF	
COc1ncc2ncc(=O)n(C3CC3)c2n1	4238894	RCFWFFKPGKUSQI-UHFFFAOYSA-N	218.216	0.530	0	1	BCAF	
CCOC(=O)CC[C@]1(O)OC(=O)C(C)=C1C	238786332	NMIZFAKMLYNAST-NSHDSACASA-N	228.244	0.912	0	1	BCAF	
c1ccc([B@@-]2(c3cccnc3)NCCO2)cc1	299845529	CYMBZIHBKJXMAY-CQSZACIVSA-N	225.080	0.258	0	1	BCAF	
CO[C@@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O	13310221	SIPAIUPZIOADCS-BZKNKYOASA-N	232.232	0.423	0	1	BCAF	
Cc1cnc2c(c1)N(C)CNS2(=O)=O	40977270	FCPDQMIFMJYCEN-UHFFFAOYSA-N	213.262	0.076	0	1	BCAF	
NCC(=O)NC(Cc1ccc(O)cc1)=C(O)O	69486947	FTDJSPLZQBOVCK-UHFFFAOYSA-N	238.243	0.295	0	1	BCAF	endogenous,in-vitro
CN(C)/C(=C\[N+](=O)[O-])N(C)C[C@H]1CCOC1	98083796	PFCIRVVELYBRAQ-YIXGCBLDSA-N	229.280	0.592	0	1	BCAF	
CCCC1(CCC)NC[C@H](O)[C@H](O)[C@@H]1CO	169692529	GZJQITPDATVFSD-GARJFASQSA-N	231.336	0.259	0	1	BCAF	
Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1	225946985	JYEUQFOUZAUNTD-UHFFFAOYSA-N	227.231	0.662	0	1	BCAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2c[nH]c(=N)[nH]c-2n1	587963940	WKWSVJQAYRDMBE-RNFRBKRXSA-N	245.286	0.875	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1CO	2356469291	HQARVRYBUBTANR-QJPTWQEYSA-N	239.315	0.951	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H](C=C[C@H](O)[C@@H](C)O)[C@@H]1O	2356557230	GRRMTYVEANIPCO-MOLYVOAJSA-N	240.299	0.402	0	1	BCAF	
COC(=O)[C@H]1CCC(=S)N1C(C)=O	1653532	BJIXWISSPWFGNE-ZCFIWIBFSA-N	201.247	0.498	0	1	BCAF	
CN1C[C@@H](N(C)c2cccnc2)C(=O)N(C)C1=O	29151263	DEEHWFZDPRXHMW-SNVBAGLBSA-N	248.286	0.410	0	1	BCAF	
CN1CCOc2ccc(NC3=NCCN3)cc21	29392206	PJTONEOEWDRNIC-UHFFFAOYSA-N	232.287	0.886	0	1	BCAF	
C[n+]1ccn(-c2ccc(-n3cc[n+](C)c3)cc2)c1	73156812	LPFFDNOPHKHNJB-UHFFFAOYSA-N	240.310	0.917	0	1	BCAF	
COC(=O)c1cc2nc(C[C@H](C)O)[nH]c2cn1	586888275	CBWAJFMDEALWPG-LURJTMIESA-N	235.243	0.668	0	1	BCAF	
O=C1NCCN[C]2C1=CNc1ccccc12	2356848756	PIGBLBVUHHUTSF-UHFFFAOYSA-N	214.248	0.595	0	1	BCAF	
O=c1c2[nH]c(O)nc2nc2n1CCCS2	13756648	DPJATVXNIKHSED-UHFFFAOYSA-N	224.245	0.321	0	1	BCAF	
CC(C)[C@H](CC[C@@H](C)O)OS(=O)(=O)O	14591948	RPESHUOYYLJEQJ-SFYZADRCSA-N	226.294	0.991	0	1	BCAF	biogenic,in-vitro
COc1cc(O)cc2cc(CO)c(=O)oc12	45349387	YANRQLWBCFNFLL-UHFFFAOYSA-N	222.196	1.000	0	1	BCAF	
Cc1ncoc1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	169711256	OSZKSIGQUBTHTF-UWVGGRQHSA-N	235.287	0.665	0	1	BCAF	
CCC[C@@H]1O[C@@H](C)[C@](C)([C@@H](O)[C@H](O)CO)O1	238756967	HRHYAMADCQVJKC-UNQZSWDGSA-N	234.292	0.021	0	1	BCAF	
N[C@@H](CS(=O)(=O)Cc1ccco1)N=O	957908130	SFPWJHJCWGHNHB-SSDOTTSWSA-N	218.234	0.246	0	1	BCAF	
CC(=C[C@H](O)C(=O)O)[C@H]1CC(=O)OC1(C)C	2356396844	XQALVQCXPIUNIE-SFYZADRCSA-N	228.244	0.720	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2C[C@H](O)C[C@@H]12	2356476699	INLNQFFMTZLCNW-NEPJUHHUSA-N	237.299	0.871	0	1	BCAF	
[O-][n+]1nc(NC2CCCC2)[n+]([O-])c2ccccc21	103073260	JUGCILHSUFYYMZ-UHFFFAOYSA-N	246.270	0.856	0	1	BCAF	
O=C(O)[C@@H]1C[C@H](C/C=C/P(=O)(O)O)CCN1	29324860	KWMQTYXPEOXMJB-MPAQPJMXSA-N	249.203	0.521	0	1	BCAF	
CCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	64512313	KZNITJZWUZAUID-RYPBNFRJSA-N	227.260	0.391	0	1	BCAF	
CO[C@]12C[C@]3(C)O[C@H]4O[C@@]3(O)C[C@H]1[C@@H]4CO2	2356684139	KCAAGBCFVTYDEV-PPQVSCAHSA-N	228.244	0.219	0	1	BCAF	
CC(=CC=C[C@](C)(O)[C@H](C)O)C(=O)O	2356699449	TYYVOCXVAZZZSN-WPRPVWTQSA-N	200.234	0.705	0	1	BCAF	
COC(=O)[C@]12C(=O)C[C@@H]3CC[C@@H]1[C@]32C(=O)OC	299816563	GEVGDEQNKZETAZ-LUROTQLBSA-N	238.239	0.318	0	1	BCAF	
CC1(C)C(=O)N(CCO)C(=O)N1Cl	1857580021	CETAGSBBNZXVCB-UHFFFAOYSA-N	206.629	0.175	0	1	BCAF	
COCc1noc(C2=CCCN(C)C2)n1	13820175	QUSRFTKQQMTVTL-UHFFFAOYSA-N	209.249	0.935	0	1	BCAF	
CC(=O)[C@H]1OC(=O)C[C@@]12C(=O)Nc1ccccc12	198470650	BBEXWTKRIWGKOK-YPMHNXCESA-N	245.234	0.781	0	1	BCAF	
C[C@@H](O)/C=C\[C@@]1(O)[C@H](C)[C@H](O)[C@@H](O)CC1(C)C	238773343	GOTQJVUEKCNRKB-GKSQDHNTSA-N	244.331	0.442	0	1	BCAF	
COc1nn(Cc2ccccc2N)c(=O)o1	473135958	LRUMBAXRXCUSFW-UHFFFAOYSA-N	221.216	0.475	0	1	BCAF	
O=c1c2ccc(N3CCCC3)cc2nc(O)n1O	473088610	PBUOGWRHBIQCHZ-UHFFFAOYSA-N	247.254	0.940	0	1	BCAF	
CCOC(=O)Cc1nc2cnnc(O)c2[nH]1	587777694	WHWFGICRKZOJFR-UHFFFAOYSA-N	222.204	0.164	0	1	BCAF	
COc1c(O)cc(O)c2c1[C@H]([C@H](C)O)OC2=O	205046877	XXNUUWLQZOJAPN-IGJIYHIXSA-N	240.211	0.699	0	1	BCAF	
COc1ccccc1Cc1c[nH]c(=O)[nH]c1=O	13743520	NFAGHCRFKVUGGC-UHFFFAOYSA-N	232.239	0.663	0	1	BCAF	
CCN1CC(=O)N(CC)c2[nH]cnc2C1=O	26673328	UOOLFHMFMNMKLO-UHFFFAOYSA-N	222.248	0.238	0	1	BCAF	
Nc1nccc2c1ncn2[C@@H]1CO[C@@H](CO)C1	27107916	IORDAJRHIKCQBH-JGVFFNPUSA-N	234.259	0.336	0	1	BCAF	
NC[C@@H](c1nnn[nH]1)c1c[nH]c2ccccc12	27849030	SNSGKLBDRUWGFU-MRVPVSSYSA-N	228.259	0.772	0	1	BCAF	
Oc1ccc2c(c1)O[C@@H](C1=NCCN1)CO2	27902537	KPEVHICAQZPRNK-SNVBAGLBSA-N	220.228	0.534	0	1	BCAF	
COc1cccc(Cn2nc(OC)oc2=O)c1	196814441	RCCBGKYXLMVGGL-UHFFFAOYSA-N	236.227	0.902	0	1	BCAF	
Cc1ccc(N2C(=O)[C@@H]3C=NN[C@H]3C2=O)cc1	4697647	LNGNWDVRLUZNEK-NXEZZACHSA-N	229.239	0.442	0	3	BCAF	
CC=C(C)C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12	2356557203	FOWFFDPFIJUTGG-SDDRHHMPSA-N	239.315	0.951	0	1	BCAF	
C=CS(=O)(=O)Cc1ccc2no[n+]([O-])c2c1	45244864	GLLFEQVKQPLGNT-UHFFFAOYSA-N	240.240	0.520	0	1	BCAF	
O=C1C=C2C[C@H]3[C@H]4C[C@]2(O1)[C@@H]1CC[C@H](O4)N31	95913905	ZRSYOIQDDLBASW-YXZBHFDYSA-N	219.240	0.574	0	1	BCAF	biogenic,in-vitro
O=C(O)C1=C[C@@H](O)CN(Cc2cccnc2)C1	96910949	KGZGVDUOSKDTRW-LLVKDONJSA-N	234.255	0.269	0	1	BCAF	
N=c1[nH]cc2nc(COC(F)(F)F)nc-2[nH]1	587123993	KCSDMZSZYLMRQX-UHFFFAOYSA-N	233.153	0.753	0	1	BCAF	
N[C@@H](Cc1cccc(C[C@H](N)N=O)c1)N=O	957756621	DOJMUHQEIGUKRI-NXEZZACHSA-N	222.248	0.874	0	1	BCAF	
Cc1nnc(C)n1N1C(=O)C(=O)[C@H]2CCCC=C21	958006931	QDRJOHOVJRYEKW-VIFPVBQESA-N	246.270	0.626	0	1	BCAF	
CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO	100048647	WAEVWDZKMBQDEJ-UTLUCORTSA-N	206.282	0.824	0	1	BCAF	
O=C(NCc1ccccc1)Nc1nonc1CO	169330216	MDDKCWMYNBNOAR-UHFFFAOYSA-N	248.242	0.884	0	1	BCAF	
O=C(O)C1=C[C@@H](OCP(=O)(O)O)CCC1	29224417	YBLQZICPLJJUPF-ZETCQYMHSA-N	236.160	0.702	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@@H]2O1	34302232	NUVWEMUMRRSSAC-LURJTMIESA-N	211.217	0.917	0	1	BCAF	
C[C@H](Cn1[nH]c(=O)c(O)nc1=O)c1ccccc1	473112227	BLWJZMKRMUBKMG-MRVPVSSYSA-N	247.254	0.441	0	1	BCAF	
Oc1ncnc2[nH]c(C3=COCC3)nc12	586913701	TUVUQLPLLHYFBH-UHFFFAOYSA-N	204.189	0.820	0	1	BCAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1[C@H]1OC(=O)C=C[C@@H]1O	2356480808	RTPJTLADTXRGCF-LFSXSHJOSA-N	248.278	0.975	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)[C@H](O)[C@H](O)[C@@H](C)O2	2356517722	RMDHRYWEFJLSJF-PFZYVWIYSA-N	238.239	0.848	0	1	BCAF	
O=S1(=O)N[C@H]2c3ccccc3C[C@@H]2O1	13109223	RAKVELNBJSGEJZ-IUCAKERBSA-N	211.242	0.517	0	3	BCAF	
COC(=O)[C@H]1N=C(c2ncccc2O)O[C@@H]1C	26181956	WRQLWYJKXOWFFR-SVRRBLITSA-N	236.227	0.494	0	1	BCAF	
N[C@@H](C(=O)O)c1cnn(O)c1CC1CC1	28713711	MOTBOCIBPUKRGT-MRVPVSSYSA-N	211.221	0.157	0	1	BCAF	
CCN1C(=O)[C@@H]2[C@@H](O[C@]3(C)C=C(C)C=N[C@H]23)C1=O	169350473	PPUOSUXYEXGLRT-VWMGYNLJSA-N	248.282	0.548	0	1	BCAF	
O=c1cc(CCC2CCOCC2)[nH][nH]c1=O	205755889	POONXLSXLZKJPU-UHFFFAOYSA-N	224.260	0.422	0	1	BCAF	
CN1C=CN(CCS(C)(=O)=O)/C1=C/N=O	212638368	UYJGLIBVYSAUJF-BQYQJAHWSA-N	231.277	0.315	0	1	BCAF	
CC(=O)CC(=O)C[C@@]1(O)C(=O)Nc2ccccc21	1857656953	XPSUBEFPBMRUAP-ZDUSSCGKSA-N	247.250	0.765	0	1	BCAF	
O=C1O[C@@H](CO)CN1c1ccc(O)cc1F	1857762546	HOJOWYCNOJNANM-SSDOTTSWSA-N	227.191	0.849	0	1	BCAF	
CCOC(=O)C(OCC)(OCC)C(=O)OCC	14620062	VTXPDTWBBVZVKK-UHFFFAOYSA-N	248.275	0.882	0	1	BCAF	
CCO[C@H](C)COc1nc(N)nc2[nH]cnc12	27078997	AIKGAZJGVFMSAF-ZCFIWIBFSA-N	237.263	0.739	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NCCCCc1cnc[nH]1	38764909	YJDHFHQDJMUVEQ-JXMROGBWSA-N	239.279	0.617	0	1	BCAF	
C[n+]1ccccc1CCN1C(=O)CCC1=O	42965861	ZRVBTSFNJIMWSE-UHFFFAOYSA-N	219.264	0.203	0	1	BCAF	
O=C(O)CCC(NC(=O)[C@@H]1CCCN1)=C(O)O	69487776	UCXBVSRLSXSQSU-LURJTMIESA-N	244.247	0.005	0	1	BCAF	endogenous,in-vitro
O=C1CN=C2C(=C(O)Oc3ccccc32)N1	104096390	RRKBIEFQWAEKLO-UHFFFAOYSA-N	216.196	0.725	0	1	BCAF	
Cc1nccc2[nH]c(CC(=O)N(C)C)nc12	587197011	GLUFFLCEBDHUJA-UHFFFAOYSA-N	218.260	0.897	0	1	BCAF	
CC(C)[C@H](N)c1nc2cnnc(O)c2[nH]1	587259554	VNKXDLFWVSUSRZ-LURJTMIESA-N	207.237	0.714	0	1	BCAF	
COC(=O)C=C(C)O[P@](=O)(O)OC	2356460392	SXJVGIWVNMXTKS-UHFFFAOYSA-N	210.122	0.827	0	1	BCAF	
O=C(CN1CCOCC1)N[C@@H]1C[C@H]2CC[C@@H]1C2	20500034	BPHJLOHQZJTDNP-QJPTWQEYSA-N	238.331	0.623	0	1	BCAF	
CCN(C[C@@H]1CCOC1)/C(=C/[N+](=O)[O-])NC	34515504	PUSVVOZJZNYOPO-HZAKCSEPSA-N	229.280	0.640	0	1	BCAF	
COc1cc([C@H](O)C(CO)CO)ccc1O	45286662	SKRUGJGVXQATKU-NSHDSACASA-N	228.244	0.035	0	1	BCAF	
NC1=NC=N[C@@H]2[C@H]1C=NN2Cc1ccccc1	49933172	ISAQPRABHCIIIX-JQWIXIFHSA-N	227.271	0.829	0	1	BCAF	
O=c1c(-c2nnn[nH]2)coc2ccc(CO)cc12	60132245	VODASSNIMISTRB-UHFFFAOYSA-N	244.210	0.465	0	1	BCAF	
COC(=O)C(=O)Nc1ccc(OC)c(=O)cc1	148247993	JXULPVIKUXSLKJ-UHFFFAOYSA-N	237.211	0.167	0	1	BCAF	
Oc1ncnc2[nH]c(C[C@H]3COCCO3)nc12	586910980	UOLUVGKFOWELGW-LURJTMIESA-N	236.231	0.016	0	1	BCAF	
COc1cc2nc([C@H](N)C3COC3)[nH]c2cn1	587255702	NTBYHRMAHWAOLO-SNVBAGLBSA-N	234.259	0.613	0	1	BCAF	
Cc1nn(CCO)c(C)c1[C@@H]1C=C[C@H](N)C1	2356850065	PNZSIYGCURZFIB-MNOVXSKESA-N	221.304	0.863	0	1	BCAF	
CC(=O)CCN1CCSCCS1(=O)=O	96021241	YJBWIJFCSKLIFW-UHFFFAOYSA-N	237.346	0.344	0	3	BCAF	
C[C@@H]1OC=C(C(=O)O)[C@H]2CC=C(CO)[C@H]12	2356331409	ZUQOROREPDUUER-IONOHQLYSA-N	210.229	0.928	0	1	BCAF	
NCCCC[C@H](N)C(=O)N1CCCC1=C(O)O	69487471	FTNLDIGEFDKOQE-QMMMGPOBSA-N	243.307	0.350	0	1	BCAF	endogenous,in-vitro
C[C@@H]1C/C=C/[C@H](O)C/C=C\[C@@H](O)CC(=O)O1	238786888	WIRADFMHKYOZSJ-PXRHORCZSA-N	226.272	0.936	0	1	BCAF	
CN(C)c1cncc([C@H]2CN3CC[C@H]2C3)n1	13448292	XOMBRYIGESEHHV-UWVGGRQHSA-N	218.304	0.962	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@H]1CO	2356469290	HQARVRYBUBTANR-IJLUTSLNSA-N	239.315	0.951	0	1	BCAF	
N=C(N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@H]3[C@@H]4C[C@H]1[C@@H]2[C@H]43	299861457	LLAKYHIDVYWLPR-NRAQBCGJSA-N	203.289	0.570	0	1	BCAF	
NCCOCc1nc2nc(Cl)c[nH]c-2n1	587244181	BEAIGOWWBWNKBE-UHFFFAOYSA-N	227.655	0.433	0	1	BCAF	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O	136206893	REFMTLIXGKZVDF-JTPBWFLFSA-N	237.255	0.491	0	1	BCAF	
C[C@@H](O)c1ccc2c(O)nc(O)nc2n1	587560108	BBZVBLYNLOTUMV-SCSAIBSYSA-N	207.189	0.489	0	1	BCAF	
COC(=O)C1=C[C@H]2O[C@]1(C)C1(CC1)C2=O	5812518	WPIVZURZDRJALN-XCBNKYQSSA-N	208.213	0.606	0	1	BCAF	
Nc1nc(N)c2nc(N3CCCCC3)cnc2n1	29226730	JWZGSCLGICUMES-UHFFFAOYSA-N	245.290	0.575	0	1	BCAF	
NCC(=O)Nc1cc(-c2ccncc2)c[nH]c1=O	84687550	SQQOYUCRGKOEFN-UHFFFAOYSA-N	244.254	0.334	0	1	BCAF	
OC[C@H](O)[C@@H](O)c1nc2cccc(F)c2[nH]1	586889189	JVLOZUYHALVTAQ-IONNQARKSA-N	226.207	0.089	0	1	BCAF	
N[C@H](N=O)c1ccccc1N1CCNCC1	957739216	QAOJRYGRMKPIQR-LLVKDONJSA-N	220.276	0.820	0	1	BCAF	
Nc1nc(N)c2nc(-c3ccncc3)[nH]c2n1	5975174	FRFATUHEQSVWHE-UHFFFAOYSA-N	227.231	0.579	0	1	BCAF	in-vivo
CCCCCCO[C@@H]1CNC[C@H](O)[C@H]1O	95590521	YLAJZSYMTLQYDO-HBNTYKKESA-N	217.309	0.277	0	1	BCAF	
Cc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1C	586886527	BBDANBZYDZFGBA-GXSJLCMTSA-N	236.271	0.566	0	1	BCAF	
COCC(=O)Cc1nc2cc(OC)ncc2[nH]1	587563792	WYWQGBVKGMVCQG-UHFFFAOYSA-N	235.243	0.725	0	1	BCAF	
COc1cncc([C@@H]2CN3CC[C@H]2C3)n1	13448265	ZDDPFMBZPFHRDP-DTWKUNHWSA-N	205.261	0.904	0	1	BCAF	
C[C@@H](CNC[C@@H](C)CO[N+](=O)[O-])O[N+](=O)[O-]	45498374	QFGCXMYREPTWNE-RQJHMYQMSA-N	237.212	0.017	0	1	BCAF	
CN(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O	139769286	SZBYGOAKJVWDOK-DBIOUOCHSA-N	234.299	0.355	0	1	BCAF	
C[S@@](=O)c1nnnn1-c1ccccc1	169392848	DGAWWZXLIAUVPO-CQSZACIVSA-N	208.246	0.400	0	1	BCAF	
Cc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1F	586889315	KJZKUCJVTUNION-ZJUUUORDSA-N	240.234	0.397	0	1	BCAF	
CCN1CCN2[C@H](C1)CN(C(C)=O)CC2(C)C	2356295810	YMATYKQEJCNJIQ-GFCCVEGCSA-N	239.363	0.633	0	1	BCAF	
O=C(O)C=CC=CCC[C@H](O)C[C@H](O)CCO	2356463673	ILXMCVVGRWTBIT-WDEREUQCSA-N	244.287	0.458	0	1	BCAF	
CCCCN1C[C@H](N2CCCC2)CS1(=O)=O	96021062	IQJPXMNBPCLIHP-NSHDSACASA-N	246.376	0.896	0	3	BCAF	
CC[C@]1(c2ccncc2)CCC(=O)N(N)C1=O	26167021	QFRFKJKDGFLQMJ-GFCCVEGCSA-N	233.271	0.752	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@@H](OCc2ccco2)N1	27561645	HLVHUCGYBMBUCR-SECBINFHSA-N	233.231	0.768	0	1	BCAF	
C[C@@]1(CO)O[C@H](c2ccc(N)cc2F)C[C@@H]1O	28636878	SJGNOTYMSGCIGJ-SRVKXCTJSA-N	241.262	0.981	0	1	BCAF	
Nc1ncnc2c1ncn2[C@@H]1C=C[C@@]2(CO)C[C@@H]12	72175072	JFGJSNSOHGYFIE-SXMVTHIZSA-N	243.270	0.518	0	1	BCAF	
CCO[C@@H]1C[C@H]2OC(=O)[C@H]1C=C2C(=O)OC	102977129	UCXFKRJNIWNODK-NBEYISGCSA-N	226.228	0.436	0	1	BCAF	
C[C@@H]1C[C@@H](O)N(C[C@@H]2CCCO2)C(=S)N1	103200699	MABCWCGKKBSCQC-HRDYMLBCSA-N	230.333	0.453	0	1	BCAF	
C[C@@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32	299831822	ZONVRCHWVAMMPD-CYDGBPFRSA-N	249.266	0.978	0	1	BCAF	
Nc1c2c3c(sc2nc(=O)n1N)CCCC3	5816950	HRPPCIQKWQWTFE-UHFFFAOYSA-N	236.300	0.633	0	3	BCAF	
COC[C@@H](C)[C@@]1(O)OC(=O)C=C1OC	14638498	XAVWWBQJIQTIEU-HZGVNTEJSA-N	202.206	0.045	0	1	BCAF	
C[C@]1(CO)C[C@]1(F)n1cnc2c(N)ncnc21	28707914	DOYGGDVUCWUNAW-ZJUUUORDSA-N	237.238	0.433	0	1	BCAF	
Nc1c(C2=NCCN2)cnn1-c1ccc(F)cc1	1857581356	PTCCBAONVWTJTM-UHFFFAOYSA-N	245.261	0.943	0	1	BCAF	
N=c1[nH][nH]c2ccc(NC(=O)CCCN)cc12	1857631537	LOBZSZRQXPGBHX-UHFFFAOYSA-N	233.275	0.653	0	1	BCAF	
Cc1cc(=O)n2c(n1)NC(=N)N[C@H]2c1ccco1	1857654410	YQSCMHKGEPHPNV-SECBINFHSA-N	245.242	0.641	0	1	BCAF	
CCO[C@@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OC	17198685	UCXFKRJNIWNODK-FTLITQJKSA-N	226.228	0.436	0	1	BCAF	
CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N	34118117	PKEDBIGNILOTHW-YWEYNIOJSA-N	245.238	0.543	0	1	BCAF	in-vivo
[O-][n+]1onc2ccc(CSCCO)cc21	66058873	IZIGZFBNNHUBEM-UHFFFAOYSA-N	226.257	0.687	0	1	BCAF	
N[C@H](N=O)c1ccc2nc(CCO)[nH]c2c1	586894574	MTIKADZBXPWDTK-SNVBAGLBSA-N	220.232	0.821	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccnc(O)c2[nH]1	587235302	MZOYNEJHETZOMX-RITPCOANSA-N	232.243	0.513	0	1	BCAF	
CN1N/C(=C/C(=O)O)c2ccccc2C1=O	957698208	MXZULGOOHWYDMZ-RMKNXTFCSA-N	218.212	0.702	0	1	BCAF	
CCC(=O)N1C(=S)SC[C@H]1C(=O)OC	5757901	RMOHWQKIEHHTGH-YFKPBYRVSA-N	233.314	0.798	0	1	BCAF	
C[C@H](O)[C@@H](O)C[C@@H]1OC(=O)c2c(O)cccc21	14917042	OZCHPBNVKNAWHM-JUWDTYFHSA-N	238.239	0.736	0	1	BCAF	
CNC(=O)C[C@@H](CO)COCc1ccccc1	26380583	LZSLFKPSZCWDPE-LBPRGKRZSA-N	237.299	0.948	0	1	BCAF	
CCS[C@@H]1NN=C(c2ccncc2)N1N	45260219	FFUGWQHZZVNHDW-SECBINFHSA-N	223.305	0.559	0	1	BCAF	
O=c1c(-c2nnn[nH]2)c[nH]c2c(F)ccc(F)c12	95155664	IHARPWXPJFZCET-UHFFFAOYSA-N	249.180	0.986	0	1	BCAF	
Cc1cccc2c1C[C@@H]1CNCCN1C2=O	96908047	PIDNBCLTDPVQNH-SNVBAGLBSA-N	216.284	0.965	0	1	BCAF	
CC=CC=CC1=C(C(C)(O)O)COC1=O	2356382193	QDTFECJFZJEECZ-UHFFFAOYSA-N	210.229	0.673	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@H](C(C)C)CC1=O	27629898	FEJILBHRUARNKM-RKDXNWHRSA-N	212.293	0.755	0	1	BCAF	
CC=C(C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12	2356557202	FOWFFDPFIJUTGG-QJPTWQEYSA-N	239.315	0.951	0	1	BCAF	
COC(=O)C1=C[C@@H](O)[C@@H](OC(C)=O)CC1	2356658641	ZEQHTIZCTRWTEP-BDAKNGLRSA-N	214.217	0.172	0	1	BCAF	
Cc1onc(O)c1C[C@H](C(=O)O)N(C)C	87721847	URECPRNMPINJDF-SSDOTTSWSA-N	214.221	0.246	0	1	BCAF	
OC[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587561803	WHGRRQNKSDFMQA-YFKPBYRVSA-N	219.200	0.068	0	1	BCAF	
O=C1CSC[C@@H](c2nc3cnncc3[nH]2)N1	587040751	BHBURCCRDDGBKL-ZETCQYMHSA-N	235.272	0.257	0	1	BCAF	
NCCOCc1nc2ccc(C(=O)O)cc2[nH]1	587245921	HCVLVEHXPCEJJB-UHFFFAOYSA-N	235.243	0.736	0	1	BCAF	
N[C@H](CCCCNCCc1cnc[nH]1)C(=O)O	5116865	LFNFNJYYTXESHV-SNVBAGLBSA-N	240.307	0.124	0	1	BCAF	endogenous,in-man
C[C@@H](N)C(=O)NCc1nnc(-c2ccccc2)o1	1217729204	CLUVLSXNTNWGTA-MRVPVSSYSA-N	246.270	0.700	0	1	BCAF	
CC(C)=C1CC(=O)N(C=CC(=O)O)C1=O	2356416253	NJELHZGOSAFVJP-UHFFFAOYSA-N	209.201	0.680	0	1	BCAF	
CCCCNC(=O)c1ccc2no[n+]([O-])c2c1	3940879	KEKGMNQODRGSJB-UHFFFAOYSA-N	235.243	0.991	0	1	BCAF	
CC(C)CC(NC(=O)[C@@H](N)[C@H](C)O)=C(O)O	100388282	AGRCTOLMFYQEKP-XPUUQOCRSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@H](CO)NC(=O)C[C@H](O)CC(C)=O	2356459252	FCGLCOKPOTZYII-GDPRMGEGSA-N	245.319	0.240	0	1	BCAF	
O=C1NCCN(c2cc(F)cc(F)c2)C1=O	618012106	SBCYXWDBGIWZTB-UHFFFAOYSA-N	226.182	0.428	0	1	BCAF	
O=C1Cn2c(cc3ccccc32)C(=O)N1	653874645	WSANUGDRBVGDSJ-UHFFFAOYSA-N	200.197	0.911	0	1	BCAF	
NCCOCc1nc2ccc([C@H](N)N=O)cc2[nH]1	587244348	CZAHYSSPJIXIHO-LLVKDONJSA-N	249.274	0.762	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2c(N)ccnc2[nH]1	587234267	DKHCKEBWPBOWMK-NTSWFWBYSA-N	231.259	0.390	0	1	BCAF	
CO[C@@H]1CC[C@@H](O)[C@@H](/C=C/[N+](=O)[O-])C1	17159409	QYXZOFLIRWHLBP-VDVDPMKASA-N	201.222	0.953	0	1	BCAF	
O=C(O)[C@@H]1C=C(CP(=O)(O)O)CCC1	169721458	RNZNLQDKUQJVGZ-ZETCQYMHSA-N	220.161	0.975	0	1	BCAF	
CC(C)[C@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356528350	VFDJEJCELMPUBS-SECBINFHSA-N	234.259	0.021	0	1	BCAF	
Nc1nc2c(c(=O)[nH]1)N=C(Cc1ccco1)C2	27757938	FXTHUKRTEYEISE-UHFFFAOYSA-N	230.227	0.816	0	1	BCAF	
O=C(c1cnco1)N1C[C@@H]2CNC[C@@H](C2)C1	114151849	HVYPEWIFRMKLAK-DTORHVGOSA-N	221.260	0.356	0	1	BCAF	
O=C(O)[C@H](Cc1ccccc1)OP(=O)(O)O	29390256	KYDCJVVMRIDYML-QMMMGPOBSA-N	246.155	0.792	0	1	BCAF	
CCC(=O)[C@H](C)[C@H](O)C=C[C@@](C)(O)[C@H](C)O	2356809639	ARSRADVFWDFHKN-GAIPPQHRSA-N	230.304	0.651	0	1	BCAF	
C/C=C(/C)C(=O)O[C@H]1CCN2CC[C@@H](CO)[C@H]12	85532053	JVBOUYIVPAHNGB-BQUAOGAQSA-N	239.315	0.951	0	1	BCAF	biogenic,in-vitro
O=C(c1ccc(F)o1)N1C[C@@H]2CN[C@H](C2)C1	101570611	SCQZRFDFSKEVKQ-JGVFFNPUSA-N	224.235	0.853	0	1	BCAF	
C/C(=C\c1ccccc1)C(=O)OC[C@H](O)CO	27648045	MQHMWKSAAHWSNZ-OFFHKIPUSA-N	236.267	0.986	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2c(N)ccnc2[nH]1	587234270	DKHCKEBWPBOWMK-PHDIDXHHSA-N	231.259	0.390	0	1	BCAF	
C[C@@H](O)CC/C=C/CC(=O)NCC(=O)O	1561528189	KRIBVCCEURGKBW-BYDTYLDUSA-N	215.249	0.295	0	1	BCAF	
O=c1[nH]cc(Cc2ccc(F)c(F)c2)c(=O)[nH]1	13743521	BDZPKBIPJPIKBT-UHFFFAOYSA-N	238.193	0.932	0	1	BCAF	
CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)C1)C(C)C	3581806	AKRSNNDSRNCUEU-BDAKNGLRSA-N	243.307	0.180	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@H](c2ccccc2)[C@H]1C(=O)O	13756319	IFLWVSHRWAIVQF-SGIHWFKDSA-N	235.239	0.513	0	1	BCAF	
Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CO	29545505	XTWVXVNCYFRNJN-UHFFFAOYSA-N	247.254	0.608	0	1	BCAF	
NCc1[nH]c2c(C(=O)O)cccc2c1CC(=O)O	587637728	GWTKNQUFGVKYER-UHFFFAOYSA-N	248.238	0.952	0	1	BCAF	
CC(C)(O)[C@H](O)COc1ccc(CCO)cc1	1857584897	DVQILWHZKPHYTH-GFCCVEGCSA-N	240.299	0.732	0	1	BCAF	
Cc1nc2cnc(N(C)C)nc2n(C)c1=O	4238470	MJOYHZDDYRVRCN-UHFFFAOYSA-N	219.248	0.098	0	1	BCAF	
C[C@](N)(CC(=O)c1cccc(O)c1)C(=O)O	72190098	DVMCGTUZEKNSGK-NSHDSACASA-N	223.228	0.767	0	1	BCAF	in-vivo
CCCSCC(=N)NCCC[C@H](N)C(=O)O	44713550	RLVQEZKGBMYDBZ-QMMMGPOBSA-N	247.364	0.889	0	1	BCAF	in-vitro
Cc1nccc2[nH]c(COCC(=O)O)nc12	587563162	NREUILKUKMKGTR-UHFFFAOYSA-N	221.216	0.868	0	1	BCAF	
COC(=O)NC/C=C\c1nc(CCCO)co1	3965577	VNYMDHCWFVUIMF-DJWKRKHSSA-N	240.259	0.969	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@H](CC(F)F)CC1=O	33966697	ZVVCDKBYFFNGMS-RNFRBKRXSA-N	234.246	0.754	0	1	BCAF	
NC1=CC(N)=N[C@H]2SC(c3ccccc3)=NN12	82152332	QFUIRIHSWCWKLL-LLVKDONJSA-N	245.311	0.852	0	1	BCAF	
CC[C@@H](O)[C@@H](C)Oc1ccc2c(c1)B(O)OC2	195365595	GKOARHAQMVSIEY-PRHODGIISA-N	236.076	0.443	0	1	BCAF	
O=[S@@](Cc1nc2ncc[nH]c-2n1)CC1CC1	586960219	VENPNNUAKQFJNG-MRXNPFEDSA-N	236.300	0.963	0	1	BCAF	
Cc1n(Cn2nnc3ccccc32)cc[n+]1C	653693406	BADFRAXPCWKRFL-UHFFFAOYSA-N	228.279	0.872	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2C[C@H](O)C[C@H]12	2356476702	INLNQFFMTZLCNW-VXGBXAGGSA-N	237.299	0.871	0	1	BCAF	
CCC=CC=C(CO)[C@H](O)[C@@H]1CC[C@@H](CO)O1	2356834838	KFBPVJSAIYMEDN-AVGNSLFASA-N	242.315	0.772	0	1	BCAF	
COC(=O)COc1cccc(-n2cnnn2)c1	882968	SANJOXKQMJSCCF-UHFFFAOYSA-N	234.215	0.214	0	3	BCAF	
COC(=O)Cn1cnc2c(Cl)nc(F)nc21	61945282	GMBUXGKOXHYRFX-UHFFFAOYSA-N	244.613	0.792	0	3	BCAF	
NC(=O)NC(=O)c1cccc(NC(=O)CF)c1	1657724	CSMDLWPNYYCKAC-UHFFFAOYSA-N	239.206	0.403	0	1	BCAF	
OCCNc1ncnc2c1nc1ccccn12	3581236	QBILBVYKWQWDQJ-UHFFFAOYSA-N	229.243	0.682	0	1	BCAF	in-vivo
CCN1C(=O)C2(CCN(C)CC2)OC1=S	13832499	FGMFPQUYYBEYEK-UHFFFAOYSA-N	228.317	0.614	0	1	BCAF	
C/C=C/C=c1\[nH]c(=O)/c(=C/CCCCC)[nH]c1=O	28092088	OKORZRVYEVCGMK-WDMVWXPDSA-N	248.326	0.781	0	1	BCAF	
CCN1C(=O)[C@@H]2O[C@]3(C)C=C(C)C=N[C@H]3[C@H]2C1=O	28523384	PPUOSUXYEXGLRT-MPXOCVNLSA-N	248.282	0.548	0	1	BCAF	
CC[C@@H](CO)N1C(=O)N[C@]2(CC2(C)C)C1=O	40900857	ATEUZLHKEOQZKB-WRWORJQWSA-N	226.276	0.478	0	1	BCAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	64513850	ZLJHYEBMWQWJFY-GENCIFFESA-N	223.272	0.947	0	1	BCAF	
NCC[C@@H]1CNC([C@H]2COc3ccccc3O2)=N1	66166416	RNRSXUDDRUOAHJ-BXKDBHETSA-N	247.298	0.546	0	1	BCAF	
COc1ccc(S(=O)(=O)NC(N)=O)c(C)c1	169322843	HULLCTFXOGBHEQ-UHFFFAOYSA-N	244.272	0.361	0	1	BCAF	
Nc1nc2cc(-c3cccnc3)[nH]c2c(=O)[nH]1	169714491	GUCIPAXWIAOMKH-UHFFFAOYSA-N	227.227	0.895	0	1	BCAF	
COCCc1ccc2c(O)nc(O)nc2n1	587554414	INONHHSBFWABGX-UHFFFAOYSA-N	221.216	0.625	0	1	BCAF	
O=C1[C@H]2C[C@H]3CC[C@@]2(O3)[C@@H]2OCCCN12	36386572	QIZJFSJXVDBGGC-HZQMYPQZSA-N	209.245	0.513	0	3	BCAF	
C[C@@H]1C[C@@H](O)C[C@@H](O)C/C=C\[C@@H](O)CC(=O)O1	238784196	IYYITHHIGWSWAF-OCJYVZSISA-N	244.287	0.131	0	1	BCAF	
C[C@@H](O)Cc1nc2c(S)nc(S)nc2[nH]1	586888136	BIYLBTIYYAXMGU-GSVOUGTGSA-N	242.329	0.854	0	1	BCAF	
Cc1cncc2nc(C[C@@H](O)CC(=O)O)[nH]c12	586892128	STCIDPGCDZWDBD-SSDOTTSWSA-N	235.243	0.644	0	1	BCAF	
C[C@H](O)Cc1nc2ccc(C(N)=O)cc2[nH]1	586893372	VUPVPJKONWYEFE-LURJTMIESA-N	219.244	0.585	0	1	BCAF	
COC(=O)/C=C1/NNC(=O)c2ccccc21	958574794	HIVLDNZVLDQWHW-RMKNXTFCSA-N	218.212	0.449	0	1	BCAF	
O[C@@H]1C2CN3CN(C2)CC1(c1ccccc1)C3	19321401	JOSZBXZBTFMEPS-HRDQMINSSA-N	230.311	0.504	0	3	BCAF	
Cc1cn2c(C)cnc2c(N2CCNCC2)n1	11422386	JNAMRJBFKRMIKU-UHFFFAOYSA-N	231.303	0.756	0	1	BCAF	
NNc1ncnc2c1ncn2[C@@H]1C=CC[C@H]1CO	29132234	JPNLQCJVUAYCDS-JGVFFNPUSA-N	246.274	0.221	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@@H]1COC[C@@H]1C	103291956	RTLFKTIEKKMTAV-VBGZTDFHSA-N	215.253	0.154	0	1	BCAF	
CCNC(=O)c1cc(N(C)C)nc(OC)n1	473135641	QOAWUTRCWPAQEV-UHFFFAOYSA-N	224.264	0.301	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccnc(N)c2[nH]1	587233837	AYNUWFLMYOUOEQ-RITPCOANSA-N	231.259	0.390	0	1	BCAF	
COC(=O)C[C@@H]1CNC(=O)c2cccn21	653786531	OMZCJJHENKCUQK-SSDOTTSWSA-N	208.217	0.336	0	1	BCAF	
CCC[C@@H]1OC[C@H](O)[C@H]([C@](C)(O)[C@H](C)O)O1	2356423940	HFCHTYBDKYUYFD-FBDQPXRJSA-N	234.292	0.021	0	1	BCAF	
CCOC(=O)C1=CC[C@H]2C(=O)N(CC)C(=O)[C@H]12	169340415	BGUYAIUOFIANID-APPZFPTMSA-N	237.255	0.501	0	3	BCAF	
O=C(O)[C@H](O)Cc1c[nH]c2ccc(O)cc12	3651522	UFDRBNQJYZJRJV-SNVBAGLBSA-N	221.212	0.862	0	1	BCAF	biogenic
CC1=[N+]([O-])[C@]2(C)CCCC[C@]2(O)[N+]([O-])=C1C	3667825	XGWUMAMUFQMZKC-GHMZBOCLSA-N	226.276	0.964	0	1	BCAF	
C[C@@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O	14712161	ZZWHWGZFHPVYFV-PGBKMXGDSA-N	222.240	0.960	0	1	BCAF	
CCOC(=O)CNc1ncnc2onc(C)c12	21880578	QTBHGXZOGQVUNF-UHFFFAOYSA-N	236.231	0.901	0	1	BCAF	
CC1=C2C(=O)N[C@H](N)N=C2N(CCC(C)C)C=C1	27424396	NAWLBWMUPRTSGE-CYBMUJFWSA-N	248.330	0.949	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@@H]1COC(C)(C)C1	103291975	KXZWGOQCPBGOQO-GTUWVTDSSA-N	229.280	0.686	0	1	BCAF	
C[C@H](Cc1nc2cncnc2[nH]1)N(C)C	587192670	YXBHJOBDLAGRQA-SSDOTTSWSA-N	205.265	0.846	0	1	BCAF	
O=S(=O)(c1ccccc1)[N@]1[C@@H]2CC=CN[C@@H]21	1857538820	LKMYKDMYPJTYRD-NQBHXWOUSA-N	236.296	0.893	0	1	BCAF	
N[C@H](CC1=CCCCc2onc(O)c21)C(=O)O	13494066	HJEPOXZLPHUVFE-SSDOTTSWSA-N	238.243	0.902	0	1	BCAF	in-vitro
CN(N)C[C@@H](O)c1ccc2c(c1)OCCO2	64479778	FOEZTHRTTURWLX-SECBINFHSA-N	224.260	0.297	0	1	BCAF	
CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2	96914371	HMLXTHOWRLWCMZ-UHFFFAOYSA-N	242.252	0.877	0	1	BCAF	
Oc1nccc2nc(C3(O)CCOCC3)[nH]c12	586914195	WGURISLRBXRWKM-UHFFFAOYSA-N	235.243	0.662	0	1	BCAF	
Cc1nonc1-c1ccc2c(O)nc(O)nc2n1	587554194	FSXLFZOMOAKSLL-UHFFFAOYSA-N	245.198	0.794	0	1	BCAF	
CCOCCOCc1nc2ccnc(N)c2[nH]1	587777539	ANVXKQURFARUJF-UHFFFAOYSA-N	236.275	1.093	0	1	BCAF	
COc1cccc(N(C)[C@@H]2CCC(=O)NC2=O)c1	1857612520	XDCSZLOEGMKPTQ-LLVKDONJSA-N	248.282	0.937	0	1	BCAF	
C[C@@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O	8801893	ZNKRNBMMTYREOQ-JCIQBVFBSA-N	246.303	0.165	0	3	BCAF	
CC(=CC(=O)O)c1ccc(CO)c(=O)o1	2356718311	QSBSCWLRCSPNST-UHFFFAOYSA-N	210.185	0.620	0	1	BCAF	
O=c1[nH]ccc2c(NC3CCOCC3)ncnc12	96285212	VDBUOVXDBCARAJ-UHFFFAOYSA-N	246.270	0.909	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2cc(N)ncc2[nH]1	586925989	LKIHJELXPZZOLO-IHWYPQMZSA-N	238.272	0.555	0	1	BCAF	
NCCOCc1nc2c(N)ccnc2[nH]1	587245462	ADYJNUPXFMCAIF-UHFFFAOYSA-N	207.237	0.015	0	1	BCAF	
C[C@H]1C[C@]2(O)c3nonc3CC[C@H]2N1O	13116483	PBAFDZIDMOFPGN-MTQIGAJGSA-N	211.221	0.055	0	1	BCAF	
O=c1cc(Cc2ccc(F)cc2)[nH][nH]c1=O	205769426	OQWCQPBODXWWIY-UHFFFAOYSA-N	220.203	0.793	0	1	BCAF	
C[C@H]1[C@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C	27434329	DTNGFGSDFFJMEB-XHNCKOQMSA-N	220.276	0.120	0	1	BCAF	
COC(=O)/C(C)=C/C=C/[C@](C)(O)[C@@H](C)O	140407167	VRPFJYGFBAJGLE-SUTNNJMISA-N	214.261	0.794	0	1	BCAF	
CNC[C@@H]1Oc2ncccc2C(=O)N(C)C[C@@H]1C	95662751	AWPGIUIXBFDDGE-ONGXEEELSA-N	249.314	0.770	0	1	BCAF	
N=C(N)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1	587248923	YZFMXXBXOSLDJE-LBPRGKRZSA-N	245.286	0.421	0	1	BCAF	
CC(C)(O)CNC(=O)C=CCCC(=O)O	2356406497	XYDYMSMAHZGLLS-UHFFFAOYSA-N	215.249	0.295	0	1	BCAF	
CCOCn1cc(C(N)=O)c2c(N)ncnc21	3617661	PLFMTTBVALKHIP-UHFFFAOYSA-N	235.247	0.106	0	1	BCAF	
CSc1nc(CCO)cc(N(C)C)n1	28653455	RPINIYXTMNWNER-UHFFFAOYSA-N	213.306	0.799	0	1	BCAF	
Cc1ccc(C(=O)CCN(CCO)CCO)o1	45389025	GDEDOWZLMKAHGA-UHFFFAOYSA-N	241.287	0.447	0	1	BCAF	
COc1cc(OC)nc(N2C(=O)CCC2=O)n1	220578652	MYOCPSZRLDVUOA-UHFFFAOYSA-N	237.215	0.147	0	1	BCAF	
Oc1nc(O)c2ccc([C@@H]3CCNC3)nc2n1	587556618	WZGUKOFXYPCDDE-ZCFIWIBFSA-N	232.243	0.513	0	1	BCAF	
NCCOCc1nc2ccc(CCO)cc2[nH]1	587246869	XSJPQCNLVBGZTA-UHFFFAOYSA-N	235.287	0.573	0	1	BCAF	
Nc1ncc(CCCCc2cnc(N)[nH]2)[nH]1	208294282	YAHUIAAJCQMOFG-UHFFFAOYSA-N	220.280	0.863	0	1	BCAF	
Cc1nc2cncnc2n(C2CC2)c1=O	4238836	YLQCMRMMLULJQO-UHFFFAOYSA-N	202.217	0.830	0	1	BCAF	
O=C(/C=C/[C@@H]1C[C@H](O)[C@H](O)C1)N1CCCCC1	102831414	UKEYMQBQTLJRJZ-XQDQIQGSSA-N	239.315	0.687	0	1	BCAF	
C[C@@H]1[C@H](c2cccc(O)c2)[C@@]1(N)C(=O)O	29215931	DSHSYRJOPQVLHN-KNBVPPQFSA-N	207.229	0.908	0	1	BCAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)B(F)F	195229981	UWHKXLIHPFMDHV-XVMARJQXSA-N	206.045	0.831	0	1	BCAF	
CO[C@@H]1O[C@H]([C@H](C)O)[C@@H]2OC(C)(C)O[C@@H]21	254113557	GSNRIRGBWBCNKC-QKAWAISNSA-N	218.249	0.259	0	1	BCAF	
CCOC(=O)[C@@]12[C@@H]3O[C@@H]3C(=O)[C@H]1[C@H]1C=C[C@H]2C1	299816091	QUZKKHIVDFVQBQ-BLVRXNCFSA-N	234.251	0.708	0	1	BCAF	
Cc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1C	586886529	BBDANBZYDZFGBA-KOLCDFICSA-N	236.271	0.566	0	1	BCAF	
CCC(=O)Cc1ccc2c(O)nc(O)nc2n1	587560540	DLFCORQKJMRCPX-UHFFFAOYSA-N	233.227	0.958	0	1	BCAF	
CCCCc1nc2c3c[nH][nH]c3nc(=O)n2n1	1772644351	LZNHRANSMRKKKU-UHFFFAOYSA-N	232.247	0.637	0	1	BCAF	
CC(C)CC[C@](N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	13777275	VHGGHOFIGCZQTI-DKCNOQQISA-N	229.276	0.925	0	1	BCAF	
CO[C@@]1(c2c[nH]c3ccccc23)NC(=O)NC1=O	14676736	HFMPWSSOWNDCKQ-GFCCVEGCSA-N	245.238	0.807	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](c2ccco2)CC1=O	34027964	IKTSRKOWAPDXDL-DTWKUNHWSA-N	236.271	0.859	0	1	BCAF	
CN(C)Cc1ccc2c(O)nc(O)nc2n1	587369583	LKPHNEGNUHIVGS-UHFFFAOYSA-N	220.232	0.498	0	1	BCAF	
Nc1ncc2[nH]c(/C=C/C=C/C(=O)O)nc2n1	587968292	MNUOPIGBWIAKHB-ZPUQHVIOSA-N	231.215	0.589	0	1	BCAF	
Cc1cc(-n2ncnn2)cc2ccc(=O)[nH]c12	27646195	XBXVQLNAERSOGS-UHFFFAOYSA-N	227.227	0.812	0	1	BCAF	
C[C@@H]1[C@@H](c2cccc(O)c2)[C@]1(N)C(=O)O	29215936	DSHSYRJOPQVLHN-PUMQYWBSSA-N	207.229	0.908	0	1	BCAF	
NC/C(=C\F)COc1ccc(C(N)=O)cc1	205686889	CUIDJRZBPVHOGV-VMPITWQZSA-N	224.235	0.976	0	1	BCAF	
CC1(C)OC(=O)C[C@@H]1c1nc2cnnc(O)c2[nH]1	586912300	VSXLIHKWJFKOAE-RXMQYKEDSA-N	248.242	0.868	0	1	BCAF	
N=C(N)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1	587255940	VVEXECCNDGUYQB-SNVBAGLBSA-N	245.286	0.493	0	1	BCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2CC[C@@H]1O	587561130	NXBVFXGCBXZZLT-ANLVUFKYSA-N	247.254	0.847	0	1	BCAF	
CNC(=O)Cc1ccc([C@@H](N)N=O)cc1	957673059	NEUWBYFUFFJVLK-JTQLQIEISA-N	207.233	0.699	0	1	BCAF	
Cc1cc2c(c(O)c1C)C(=O)C[C@H](O)[C@@H]2O	2356466153	VRGDKEJODCLSBA-JOYOIKCWSA-N	222.240	0.990	0	1	BCAF	
C[C@]12CCCC[C@H]1NS(=O)(=O)OC2	15974641	VKWQOBHCSKKATR-HTQZYQBOSA-N	205.279	0.800	0	3	BCAF	
N=C(N)c1cccc(-c2ccnc(C(=N)N)n2)c1	11930	BGDLTUWGRGDBIB-UHFFFAOYSA-N	240.270	0.712	0	1	BCAF	
COc1cc(C(=O)O)ccc1OS(=O)(=O)O	1644138	TXRKUXPAEPOCIX-UHFFFAOYSA-N	248.212	0.575	0	1	BCAF	endogenous,in-man
O=C(O)COc1ncn(-c2ccc(F)cc2)n1	2524254	ZTVFBRDKWLYCKM-UHFFFAOYSA-N	237.190	0.870	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@H](OCc2cnco2)N1	27616996	RWZUNNQJTHSZPF-QMMMGPOBSA-N	234.219	0.163	0	1	BCAF	
CC[C@@H](C)C[C@H](C)NC(=O)[C@H](N)CC(=O)O	27648981	MWHQWINWPMNIJX-HRDYMLBCSA-N	230.308	0.729	0	1	BCAF	
Cn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2	29485748	IVIINKCQNPEJHK-QWRGUYRKSA-N	221.304	0.938	0	1	BCAF	
CCCn1cnc(C[C@@H](OCCN)C(=O)O)c1	45384425	JAMWMFGAEKLEEJ-SNVBAGLBSA-N	241.291	0.264	0	1	BCAF	
O[C@@H]1C=CC=C2Oc3ccccc3O[C@]21O	59065234	IYMGVVSBFUUUDL-PWSUYJOCSA-N	218.208	0.961	0	1	BCAF	in-vitro
COc1ccc([C@H]2[C@H](O)[C@H](O)[C@H](C)N2C)cc1	95921322	GJZNAEFHIYPPEM-KNDHEWATSA-N	237.299	0.792	0	1	BCAF	in-vitro
CCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O	105557424	FTXHMBAGOBNRPN-LURJTMIESA-N	228.200	0.568	0	1	BCAF	in-vitro
C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1	169295464	ZVAJFORRABLTFP-WKRBSTNYSA-N	249.266	0.658	0	1	BCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cccc(F)c2[nH]1	586885314	BTPMESNWHDNNIX-JGVFFNPUSA-N	240.190	0.181	0	1	BCAF	
C/C(N)=C\[C@]1(C)c2nn(C)cc2CCN1C	963953803	DGPQHTBIYCMQPN-YPUOHESYSA-N	220.320	0.986	0	1	BCAF	
CO[C@@H]1O[C@@H](COC(C)=O)C[C@@H]1OC(C)=O	2356485438	GNHDYADECXWURV-KXUCPTDWSA-N	232.232	0.243	0	1	BCAF	
N=C1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	2356790662	FVJFIJCOIOSUIO-JTQLQIEISA-N	228.255	0.733	0	1	BCAF	
C[C@@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O	15962568	ZNKRNBMMTYREOQ-ZIQFBCGOSA-N	246.303	0.165	0	3	BCAF	
O=C(O)C1=C[C@H](OCP(=O)(O)O)CCC1	29224423	YBLQZICPLJJUPF-SSDOTTSWSA-N	236.160	0.702	0	1	BCAF	
NC(=O)c1cccc(/C=C/C(=O)OCCO)c1	29410463	PKRNSRQUWAACBR-SNAWJCMRSA-N	235.239	0.334	0	1	BCAF	
NC(=O)NC(Cc1ccc(O)cc1)=C(O)O	69488676	ZIZYVKJGAHQNOP-UHFFFAOYSA-N	224.216	0.888	0	1	BCAF	endogenous,in-vitro
CC(C)[C@H](N)[N+](=O)C[C@H]1CC[C@@]1(O)CC(=O)O	238762504	CGGJXAZVVKJVEO-FBIMIBRVSA-O	245.299	0.322	0	1	BCAF	
N=c1[nH]cc(/C=C/CNC(=O)c2cccnc2)[nH]1	1857640674	WWPFVCYALHBPCA-DUXPYHPUSA-N	243.270	0.660	0	1	BCAF	
Cc1cnc2[nH]c(-c3cnc(N)nc3O)nc2c1	587253142	BRBVYQXZCYGUKE-UHFFFAOYSA-N	242.242	1.011	0	1	BCAF	
N[C@H](N=O)c1n[nH]cc1Br	957572227	GCXTXHSOZZNQGW-SCSAIBSYSA-N	205.015	0.896	0	1	BCAF	
CN1CCc2cn(C)nc2C12CC(C)(C(=O)O)C2	963953554	AZYTZSNWQRIETO-UHFFFAOYSA-N	249.314	0.988	0	1	BCAF	
O=C1c2c(O)cc(O)cc2[C@@H](O)C[C@@H]1O	2356332749	IKONTZWWNICXCP-XPUUQOCRSA-N	210.185	0.079	0	1	BCAF	
O=C(O)C=CC=CCC[C@H](O)C[C@@H](O)CCO	2356463672	ILXMCVVGRWTBIT-QWRGUYRKSA-N	244.287	0.458	0	1	BCAF	
COc1cc2c(cc1O)C(=O)C[C@H](C(=O)O)O2	28470449	ZXVFVKVHSMECEA-SNVBAGLBSA-N	238.195	0.819	0	1	BCAF	
CC[C@H](O)C[C@H](O)CC[C@@H]1OC(=O)[C@@H]1C	2356573642	VPQIWJPLJXTRDO-RGOKHQFPSA-N	216.277	0.850	0	1	BCAF	
Cc1ncc(Cc2[nH]nc(CCO)c2C)c(N)n1	29128849	UAEXHGVNKSTARU-UHFFFAOYSA-N	247.302	0.524	0	1	BCAF	
CC=C[C@@H]1O[C@H](CCC)[C@@H](O)[C@]1(O)CO	2356827619	INOITUDKSXYOFJ-YTWAJWBKSA-N	216.277	0.214	0	1	BCAF	
O=C(O)[C@H]1C(c2nc3cccnc3[nH]2)[C@@H]1C(=O)O	587969858	AUKXNPQTITXFGX-BQBZGAKWSA-N	247.210	0.457	0	1	BCAF	
COc1ccoc1C(=O)N1C[C@H]2CNC[C@@H]2C1	169711211	MKFVMQOFGNUCLF-RKDXNWHRSA-N	236.271	0.580	0	1	BCAF	
O=C(O)/C=C/C=C/CC[C@H](O)C[C@H](O)CCO	3653028	ILXMCVVGRWTBIT-QZEHDUDSSA-N	244.287	0.458	0	1	BCAF	in-vitro
CC[C@H](C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	7996977	YRASDMUWFUDPGT-GHCJXIJMSA-N	229.276	0.796	0	1	BCAF	
CN1C(=O)[C@@](C)(O)C(=O)[C@@H]1Cc1ccc(O)cc1	49050923	LSHJERGXDDEZAD-GWCFXTLKSA-N	249.266	0.095	0	1	BCAF	
COC(=O)C1=COC[C@@H]2[C@H]1C[C@@H](O)[C@@H]2C	238739551	USIBDZPCZFAQHY-BDNRQGISSA-N	212.245	0.707	0	1	BCAF	
COCCc1cnc2nc(O)nc(O)c2c1	587559058	FDGFNSOJIUCRCM-UHFFFAOYSA-N	221.216	0.625	0	1	BCAF	
COC(=O)c1nc2nc(O)nc(O)c2cc1C	587559992	SCZLQWMKIVLCDY-UHFFFAOYSA-N	235.199	0.531	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H](C=C[C@H](O)[C@@H](C)O)[C@H]1O	2356557232	GRRMTYVEANIPCO-QNWJLWSRSA-N	240.299	0.402	0	1	BCAF	
COC(=O)c1ccc([C@H](O)[C@H](C)O)cn1	7651	XZXCYBBAXJQLFQ-IMTBSYHQSA-N	211.217	0.282	0	1	BCAF	biogenic
NC(=O)c1nnsc1NC(=O)c1ccccc1	1417016	SKQFJNMOXBEPSN-UHFFFAOYSA-N	248.267	0.889	0	1	BCAF	
Nc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1	17198367	PJKFCZYTTBYEHL-HNQUOIGGSA-N	231.259	0.763	0	1	BCAF	
Cc1nc2nnc(C)n2c(O)c1CC(=O)O	19200420	AMUWNWPHPUETDV-UHFFFAOYSA-N	222.204	0.074	0	1	BCAF	
COc1ccc2c(=O)c(-c3nnn[nH]3)c[nH]c2c1	95318032	IKCAICINBIOLSG-UHFFFAOYSA-N	243.226	0.717	0	1	BCAF	
Cc1cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)nc2o1	96902657	VXPJYTUKTZLBBQ-VHSXEESVSA-N	248.238	0.744	0	1	BCAF	
Cn1nc(-c2nc3cc(N)ncc3[nH]2)c(F)c1O	587156161	XGJCRZIAIXQUBL-UHFFFAOYSA-N	248.221	0.785	0	1	BCAF	
O=C1CCc2nc3nc(O)nc(O)c3cc2C1	587562281	UTWRADDIYOLRIO-UHFFFAOYSA-N	231.211	0.494	0	1	BCAF	
CC/C=C/C[C@H](O)CC(=O)NCC(=O)O	1561528225	QPITYGLJBWJERK-RTMURIBGSA-N	215.249	0.295	0	1	BCAF	
CC(C)(C)n1c(=O)[nH]c(=O)n1C(C)(C)C	1650762	XWBTWXWRGYEDOW-UHFFFAOYSA-N	213.281	0.848	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](/C=C\F)CC1=O	34027679	YLZPTPADBPEBPI-UIPXTHJYSA-N	214.240	0.582	0	1	BCAF	
Cc1cc2c(c(N)nn2C)c(N2CCOCC2)n1	72112627	VIMYGKWIIHHNJE-UHFFFAOYSA-N	247.302	0.696	0	1	BCAF	
Nc1ncnc2c1C(=O)N(C1CCCC1)CCO2	96282554	QZUCYGALGIIQQM-UHFFFAOYSA-N	248.286	0.836	0	1	BCAF	
C[C@]1(c2ccc(O)cc2)NNC(=O)CO1	98084847	GKJYQBFMKOVBMW-JTQLQIEISA-N	208.217	0.216	0	1	BCAF	
Nc1nccc2nc([C@H]3CCOC3)[nH]c12	586912926	XZACPWFENNAVJG-LURJTMIESA-N	204.233	1.044	0	1	BCAF	
C[C@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)N(C)C	587189935	FKAJQRBYNPYMDT-ZCFIWIBFSA-N	220.280	0.210	0	1	BCAF	
CC(=O)N[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587556615	XZNMCRHAJOXWDH-ZETCQYMHSA-N	246.226	0.169	0	1	BCAF	
CCCCO[C@@H]1C[C@@H]2OC[C@@H](O)[C@@H]2O1	2356508983	XQPKKOVRRXCFKK-KATARQTJSA-N	202.250	0.678	0	1	BCAF	
O=C1O[C@H](CCc2ccccc2)C[C@@H](O)[C@@H]1O	2356461519	JOLFMBNXTZRJJJ-UTUOFQBUSA-N	236.267	0.657	0	1	BCAF	
C=C1NC(=O)C2=C1O[C@H](C=CC=CC)[C@H](O)[C@@H]2O	2356421074	YLNPAYTZVSONSH-DVVUODLYSA-N	249.266	0.137	0	1	BCAF	
COC(=O)CCCCCC(=O)[C@H](N)[C@H](C)O	103178336	FGAOEGVDLPOYCD-GZMMTYOYSA-N	231.292	0.387	0	1	BCAF	
c1c[nH]c(CNC[C@@H]2Cn3ccnc3CO2)n1	2356318115	SBIVGPTWQCLSMJ-SECBINFHSA-N	233.275	0.295	0	1	BCAF	
Cn1c(C[C@]2(C)CCCO2)cc(=O)n(C)c1=O	27522421	GWEAIQGLRQUGDF-LBPRGKRZSA-N	238.287	0.196	0	1	BCAF	
CO[C@@H]1CC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N21	2356585222	IGUOFJDAFYIRET-KXUCPTDWSA-N	240.303	0.494	0	1	BCAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@@H](O)C(C)C	2356696054	HCJPXSNTTTZCOR-AEJSXWLSSA-N	245.319	0.961	0	1	BCAF	
CCOC(=O)CCc1cccc2c1B(O)OC2	195380888	BKOYQRZFETURTH-UHFFFAOYSA-N	234.060	0.400	0	1	BCAF	
CCOC(=O)Cc1nc2ccnc(O)c2[nH]1	587777346	GHMOQVUDEXZLJC-UHFFFAOYSA-N	221.216	0.769	0	1	BCAF	
Oc1nc(O)c2ccc([C@H]3CCNC3)nc2n1	587556614	WZGUKOFXYPCDDE-LURJTMIESA-N	232.243	0.513	0	1	BCAF	
CN1C(=O)[C@H]2CCC(=O)N2c2cccnc21	5549789	YREUNLNRDCUJNM-MRVPVSSYSA-N	217.228	0.553	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O1	13818575	NSMUZJFVLPCEBO-ISUQUUIWSA-N	242.319	0.261	0	1	BCAF	
CN1CCN(C(=O)c2nc3c([nH]2)CCCC3)CC1	168022264	LAGYSANYLWEGTL-UHFFFAOYSA-N	248.330	0.676	0	1	BCAF	
CC(=O)N1CCC=C2C([C@H](C)O)=C[C@H](O)[C@@H]21	2356747009	IYMNSGJJJFXKDP-CQFDHEJISA-N	223.272	0.215	0	1	BCAF	
CC1(C)O[C@H]2[C@@H](O)CN3CCS[C@H]3[C@H]2O1	73417344	YMPIJENZXNREPV-JBDRJPRFSA-N	231.317	0.256	0	1	BCAF	
O=C(O)c1cc2nc3ccccc3c(=O)n2[nH]1	136594059	POMAUPQMWDUMCT-UHFFFAOYSA-N	229.195	0.874	0	1	BCAF	
C=C(NC(C)=O)c1nc2cc(N)c(N)cc2[nH]1	587202273	DNIGVCYJCFJCRP-UHFFFAOYSA-N	231.259	0.834	0	1	BCAF	
CN[C@H](C[C@@H](OC(C)=O)C(=O)O)C(C)C	584905180	YRGKJOMDOOLXCN-RKDXNWHRSA-N	217.265	0.637	0	1	BCAF	in-vitro
CO[C@H]1Cc2cccc(C(=O)O)c2OB1O	223021938	WGOFROVKMSRLPD-QMMMGPOBSA-N	222.005	0.354	0	1	BCAF	
CN(Nc1cc(=O)[nH]c(=O)[nH]1)c1ccccc1	1646790	CKYKQAHCUJSVQS-UHFFFAOYSA-N	232.243	0.527	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@@H](C)CC(=O)C[C@]1(C)CO	2356427187	RLKZNMMKYFJAPM-DJIHRAIXSA-N	242.315	0.652	0	1	BCAF	
COC(=O)C1=CO[C@H]2O[C@H]3O[C@@H](C)C[C@H]2[C@@H]13	2356578538	VWHJPIGTANFGGX-YVTYBUDQSA-N	226.228	0.797	0	1	BCAF	
C[C@@H](O)[C@H](O)CCC(=O)c1ccc(O)cc1O	2356804899	ZMNGSXUKJPQMSL-GMSGAONNSA-N	240.255	0.802	0	1	BCAF	
C[C@@H](NC[C@H]1NC[C@@H](O)[C@H]1O)c1ccccc1	40684871	WMPOZDRIYMQHEX-JHEVNIALSA-N	236.315	0.031	0	1	BCAF	
COCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12	85924737	OEJSLSYFPISQBG-GHMZBOCLSA-N	211.261	0.579	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccnc(O)c2[nH]1	587235300	MZOYNEJHETZOMX-NTSWFWBYSA-N	232.243	0.513	0	1	BCAF	
Cc1nn(C)cc1C1=C[C@H](C(=O)O)ON1	957970401	NYMYLPKZIGRMTB-MRVPVSSYSA-N	209.205	0.057	0	1	BCAF	
COC(=O)[C@@H]1C[N@@]1CC(=O)OCc1ccccc1	1857546875	PCIUUICNOBVGMX-FZMZJTMJSA-N	249.266	0.587	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C=CC[C@@H](CO)C1	5941046	SFLSLPRBWQYPGY-BDAKNGLRSA-N	245.286	0.908	0	1	BCAF	
CC(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C	2356675531	ZCDAAJWACVZEQQ-GWOFURMSSA-N	227.304	0.782	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H]([C@H](C)O)C2	2356695686	QXXDPFSWPOEYTB-IMTBSYHQSA-N	238.239	0.869	0	1	BCAF	
COc1cc(=O)oc(C)c1CC(=O)[C@H](C)O	2356722922	UCSDPATZVVSYMY-LURJTMIESA-N	226.228	0.449	0	1	BCAF	
C=[S@@](C)(=O)NC(=O)c1ccc(N)cc1	219675553	KGFJHNJUPXGOSN-AWEZNQCLSA-N	212.274	0.260	0	1	BCAF	
C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	96273338	KPHRNXIFUJLFNL-ZNSHCXBVSA-N	208.305	0.710	0	1	BCAF	
O=C1NC(=S)N/C1=C/c1ccc(O)nc1	474607054	ILQADRCJYUVSEN-ZZXKWVIFSA-N	221.241	0.132	0	1	BCAF	
NCCOCc1nc2cc3cn[nH]c3cc2[nH]1	587246260	NTIWJVRGQPNXDS-UHFFFAOYSA-N	231.259	0.915	0	1	BCAF	
Cc1nc2[nH]c(=O)[nH]c2cc1-c1cc[n+]([O-])cc1	13733730	JAAZHNZBPONGNY-UHFFFAOYSA-N	242.238	0.860	0	1	BCAF	
C[C@H](O)C[C@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1	14947557	SNUANQYZLYFQEB-DAWVFNFOSA-N	244.287	0.371	0	1	BCAF	
Nc1cccc2c1CCN(CC1=NCCN1)C2	27708066	WNKFXECFAANVSA-UHFFFAOYSA-N	230.315	0.629	0	1	BCAF	
O=C1CC(=O)[N+](CC2CC2)=C2SCCN12	28265200	CNAHJEQYJSTROL-UHFFFAOYSA-N	225.293	0.271	0	1	BCAF	
Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21	34605038	JQRAQHUUWMPGFK-ZJUUUORDSA-N	202.257	0.794	0	1	BCAF	
NC1=NC=N[C@H]2[C@H]1C=NN2Cc1ccccc1	49933171	ISAQPRABHCIIIX-CMPLNLGQSA-N	227.271	0.829	0	1	BCAF	
CC[C@H](C)[C@H](N)c1cnnn1[C@@H](C)C(=O)O	98209309	DLMMPFLEEKGBCE-ZKWXMUAHSA-N	226.280	0.970	0	1	BCAF	in-vitro
N=C(NCCO)Nc1ccc2c(c1)OCO2	169325194	CAXJPQWTFOEOLH-UHFFFAOYSA-N	223.232	0.344	0	1	BCAF	
N#C[C@H](N=Nc1ccccc1C(=O)O)C(N)=O	263608963	UNDKEVCLMKXDGZ-QMMMGPOBSA-N	232.199	0.846	0	1	BCAF	
N[C@H](Cn1cnc(C(F)(F)F)cc1=O)N=O	957615174	BFYSBJMDCMGPHG-YFKPBYRVSA-N	236.153	0.313	0	1	BCAF	
C[C@H]1OC(=O)CC[C@H](O)CC=C[C@H]1O	1857626593	YTPQADMIIIZGDS-IWSPIJDZSA-N	200.234	0.380	0	1	BCAF	
O=C1O[C@@H](C(=O)O)Cc2cccc(O)c21	2356324771	KOEJCVBZOYCWHX-SSDOTTSWSA-N	208.169	0.558	0	1	BCAF	
CC1(C)OC[C@H]([C@]2(C)CC[C@@H](O)[C@@H](CO)O2)O1	2356696984	BYOQUJGOCUJQGN-BFLSOPEQSA-N	246.303	0.429	0	1	BCAF	
COC(=O)c1cc2ccc(N)nc2[nH]c1=O	6482644	IPCRPUAICQMIOG-UHFFFAOYSA-N	219.200	0.292	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H](C=C[C@H](O)[C@H](C)O)[C@@H]1O	2356557233	GRRMTYVEANIPCO-VLJOUNFMSA-N	240.299	0.402	0	1	BCAF	
COc1cccc2c1[C@H](O)[C@@H](O)C[C@@H]2O	2356720231	UKFNTIAARGWWOP-DKCNOQQISA-N	210.229	0.527	0	1	BCAF	
NC(=O)c1ccnc(-c2csc(N)n2)c1	263621254	YCMAFYWOEDTAQB-UHFFFAOYSA-N	220.257	0.886	0	1	BCAF	in-vitro
CC(C)[C@](C)(O)c1nc2cnnc(O)c2[nH]1	586887503	ITLUGUAYBGGGCL-JTQLQIEISA-N	222.248	0.922	0	1	BCAF	
CCC[C@H]1CN(C(=O)c2cnc(C)nc2)C[C@@H]1N	91663917	VUWYHDSOHQVJIZ-JQWIXIFHSA-N	248.330	0.984	0	1	BCAF	
N=C(N)N1C[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1)[C@@H]1C[C@H]31	169331500	DJFDUCUZYFGEFE-FJCSBZGASA-N	203.289	0.880	0	1	BCAF	
C[C@H](O)CC[C@H](O)C=CCCC(=O)O	2356324137	GWMRDCNMZJBGOG-DTWKUNHWSA-N	202.250	0.929	0	1	BCAF	
C[C@]12CC[C@H](O)C[C@]1(O)[C@H](O)C=C1CC[C@@H]12	27560007	NFUPFSNXXJIMLH-YYHQMBLXSA-N	224.300	0.980	0	1	BCAF	
COc1ccc2c(c1)[C@@]1(O)CCN(C(C)=O)[C@H]1N2	95626168	VADOSKJWFKUPQF-OLZOCXBDSA-N	248.282	0.887	0	1	BCAF	in-man
COCC1=CC(=O)N2CC[C@@H](OC)[C@]12OC	238735985	XYBQMIIKSZQHMT-MWLCHTKSSA-N	227.260	0.163	0	1	BCAF	
CC(C)Oc1ccnc2[nH]c(=O)c(=O)[nH]c12	653866785	UWLGHMYXCQQDCG-UHFFFAOYSA-N	221.216	0.399	0	1	BCAF	
NC(=O)c1cccc2nc(CCO)[nH]c12	586894421	DODXCNUJWZQXCY-UHFFFAOYSA-N	205.217	0.197	0	1	BCAF	
N=C(N)c1ccc2nc(CC3OCCO3)[nH]c2c1	586908246	MPMDLILKTXYDOG-UHFFFAOYSA-N	246.270	0.762	0	1	BCAF	
C[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1=O	587562122	QCATUKVNJHJGNY-BYPYZUCNSA-N	231.211	0.811	0	1	BCAF	
COc1cc(=O)oc2c1CO[C@@H](CO)C2	1772569932	VNKUQKJXQNPVIM-ZCFIWIBFSA-N	212.201	0.082	0	1	BCAF	
CCCCCCN[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	28476064	GFQKBOCHLORJPB-DDHJBXDOSA-N	229.320	0.177	0	1	BCAF	
CC(=O)N1N=C(c2cccnc2)O[C@H]1C	103295364	CXYLHKYADOJKRR-QMMMGPOBSA-N	205.217	0.968	0	1	BCAF	
CO[P@](=O)(O)C[P@@](=O)(O)OC	147658793	WXOYSNRVHAQVSW-UHFFFAOYSA-N	204.055	0.608	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587122222	CBOMRNCOEWHLKD-NQXXGFSBSA-N	210.216	0.075	0	1	BCAF	
CN(C(=O)C[C@H](N)N=O)[C@H]1CCSC1	957871430	UBHCZJDCPLGNQQ-NKWVEPMBSA-N	217.294	0.392	0	1	BCAF	
NCCC[C@H](N)CNC(=O)CCc1ccccc1	1857576277	LPXIKQDTQBDRHQ-ZDUSSCGKSA-N	249.358	0.802	0	1	BCAF	
COc1cc(C)c(CO)c2c1C(=O)O[C@@H]2O	2356647784	GRPDFZWZVGSOSZ-JTQLQIEISA-N	224.212	0.657	0	1	BCAF	
N[C@@H](Cc1c(CCO)[nH]c2ccccc12)C(=O)O	2356785372	ACVXZUFHXRGNGB-JTQLQIEISA-N	248.282	0.657	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@H]2[S@@]1=O	26285029	JBUQVTAGGAMBSK-ADNUTGFCSA-N	243.284	0.649	0	1	BCAF	
C[C@@H]1CC=NN1c1ccncc1S(N)(=O)=O	49853497	LMKCKKHGIIIBOX-SSDOTTSWSA-N	240.288	0.313	0	1	BCAF	in-vivo
COC(=O)CCc1ccc2c(O)nc(O)nc2n1	587559474	INNYUSGUGXMHAA-UHFFFAOYSA-N	249.226	0.542	0	1	BCAF	
Nc1nccc(-c2cnn3ncccc23)n1	167411291	HWCQMRJJBSDRNE-UHFFFAOYSA-N	212.216	0.769	0	1	BCAF	
NC(=O)C(=O)c1c(O)[nH]c2ccccc12	12863191	JJOBPPHEOIEQNN-UHFFFAOYSA-N	204.185	0.542	0	1	BCAF	
N[C@H](C(=O)O)c1ccc(CP(=O)(O)O)o1	13650397	ZSQLAYMSERDYKG-LURJTMIESA-N	235.132	0.042	0	1	BCAF	
C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1	3960009	ZVAJFORRABLTFP-HVCLTNNCSA-N	249.266	0.658	0	1	BCAF	
O=C1NC(=S)[C@@](O)(c2c[nH]c3ccccc23)N1	14888102	PJAOCQTYBZBEJD-NSHDSACASA-N	247.279	0.953	0	1	BCAF	
CN1C(=O)[C@@H]2Nc3cnccc3[C@@H]2N(C)C1=O	29135741	FLMROXMSJMMNTH-BDAKNGLRSA-N	232.243	0.441	0	1	BCAF	
CC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccccc1	100085516	YEIXOMRQUQWZRV-CLLJXQQHSA-N	216.284	0.973	0	1	BCAF	
C[C@@H](CO)Nc1cc(-c2cn[nH]c2)ncn1	299849842	DIBSBYQSNOPJIX-ZETCQYMHSA-N	219.248	0.659	0	1	BCAF	
O=C1COc2cc(O)c(C(=O)O)cc2N1	473084874	UNLBHXVTZAAKRV-UHFFFAOYSA-N	209.157	0.421	0	1	BCAF	
CN(C)C(=O)Cc1nc2nc(Cl)c[nH]c-2n1	587196816	CMLQYPKGMFBDIU-UHFFFAOYSA-N	239.666	0.589	0	1	BCAF	
C[C@@H]1C[C@H](O)C[C@@H](O)CC=C[C@H](O)CC(=O)O1	2356414309	IYYITHHIGWSWAF-RCWTZXSCSA-N	244.287	0.131	0	1	BCAF	
CCOC(=O)c1c[nH]n2c(=S)ncnc12	104098819	XGBPPBAULXMTBF-UHFFFAOYSA-N	224.245	0.964	0	3	BCAF	
CCOC(=O)c1cc2ccccn2c(=O)n1	25967168	ZEQRWNXZVWBQHA-UHFFFAOYSA-N	218.212	0.871	0	1	BCAF	
Nc1ncnc2c1ncn2[C@@H]1CCC[C@H]1CO	26156075	SKHQGPMILDEHMB-JGVFFNPUSA-N	233.275	0.742	0	1	BCAF	
CCc1cc(=O)oc2nc(CF)[nH]c(=O)c12	66076019	ZDXXSJCBFVHYRL-UHFFFAOYSA-N	224.191	0.908	0	1	BCAF	
CCCCCCSC[C@H]1NC(=O)[C@H](O)[C@@H]1O	72113114	SVJFDJTWUKPLLN-OPRDCNLKSA-N	247.360	0.520	0	1	BCAF	
CC(C)c1cc(=O)oc2nc(O)[nH]c(=O)c12	84710323	HEHOHDSCHRFPOR-UHFFFAOYSA-N	222.200	0.705	0	1	BCAF	
COc1c(O)cc(O)c2c1C[C@](C)(O)OC2=O	205046895	SHIXMRQZPXBOID-LLVKDONJSA-N	240.211	0.528	0	1	BCAF	
COc1cc2nc(CC(=O)N(C)C)[nH]c2cn1	587197869	WMOWWLNHTAWNNK-UHFFFAOYSA-N	234.259	0.597	0	1	BCAF	
CC(C)[C@H](O)C(=O)O[C@@H](C(N)=O)C(C)C	2356327432	AFQXBFSUWNVPRZ-JGVFFNPUSA-N	217.265	0.056	0	1	BCAF	
CC[C@H]1C(=O)OC[C@H]1C=C1C(=O)NC(=O)N1C	2356517510	MIIPHTPXCTWLLA-RNFRBKRXSA-N	238.243	0.251	0	1	BCAF	
CC(C)C[C@@H](CO)N1CCN(C)CCC1=O	15935025	QBVUZPVUIATREZ-NSHDSACASA-N	228.336	0.558	0	3	BCAF	
COCC(=O)N[C@@H](C)c1onc(C)c1C(=O)O	2356408585	JWJPISUTNFDMNR-LURJTMIESA-N	242.231	0.505	0	1	BCAF	
C[C@@](O)(CO)[C@@H]1Cc2cc(C(=O)O)ccc2O1	2356790252	FJADDADWSOQZDZ-CMPLNLGQSA-N	238.239	0.432	0	1	BCAF	
N[C@@H](CC12CC(CC(=O)O)(C1)C2)C(=O)O	40879873	PUVZBKNBZQYKBF-OUBRSPPYSA-N	213.233	0.433	0	1	BCAF	
O=C1CSC(Nc2nnc(S)s2)=N1	96934139	UZEVVHXDYVMZEB-UHFFFAOYSA-N	232.315	0.868	0	1	BCAF	
CCN(CC)[N+](=O)NO[C@H]1CCCCO1	377818574	ABFKTMFDRCJXJZ-VIFPVBQESA-N	218.277	0.985	0	1	BCAF	
C[C@@H]1O[C@H]1c1nc2c(O)nc(O)nc2[nH]1	586917631	UCOSLPDAHFJBSJ-ZAFYKAAXSA-N	208.177	0.224	0	1	BCAF	
COc1cc(C[C@@H]2CN=C(N)N=C2N)ccc1O	13757869	AEVQGDTWXFVBNY-MRVPVSSYSA-N	248.286	0.245	0	1	BCAF	
CC(=O)SC[C@H]1CCN(CC(=O)O)C1=O	26026684	ATGPLQUGVLBPLW-SSDOTTSWSA-N	231.273	0.199	0	1	BCAF	
CCOC(=O)CCN(C(C)=O)C(C)=O	28218080	RWIAXWAICLQNKO-UHFFFAOYSA-N	201.222	0.335	0	1	BCAF	
Oc1ncnc2[nH]c(C3(O)CCOCC3)nc12	586913086	HXIDTXBKTYPVDO-UHFFFAOYSA-N	236.231	0.057	0	1	BCAF	
N=c1[nH]c2nc([C@H]3CC[C@@H]3N)nc-2c(Cl)[nH]1	587247085	UUZCXVWXDYRNIO-IMJSIDKUSA-N	238.682	0.575	0	1	BCAF	
C[C@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O	13110988	ZNKRNBMMTYREOQ-RNWYCLNJSA-N	246.303	0.165	0	3	BCAF	
C[C@@H]1NS(=O)(=O)c2cnccc2N1C	3809087	NEGILHQYVBTEIJ-ZCFIWIBFSA-N	213.262	0.156	0	1	BCAF	
C[C@H]1C[C@@H](O)N(CCN2CCCC2)C(=S)N1	103200677	SZDLUXOKTJTNCV-VHSXEESVSA-N	243.376	0.369	0	1	BCAF	
C[C@@H]1[C@@H](c2cccc(O)c2)[C@@]1(N)C(=O)O	29215926	DSHSYRJOPQVLHN-OUAIYISWSA-N	207.229	0.908	0	1	BCAF	
COc1ccc([C@@](C)(O)CN(C)N)cc1	64499071	NQHNXPQVCNUHIY-NSHDSACASA-N	210.277	0.708	0	1	BCAF	
N[C@H]1Cc2ccccc2C[C@@H]1P(=O)(O)O	62154025	GVPWIQYBKYBWJG-UWVGGRQHSA-N	227.200	0.659	0	1	BCAF	
C[C@H](O)C[C@@H]1OC(=O)c2c(O)cccc2[C@@H]1O	2356847800	OZPPUNAJNKTRIL-IHBFAXJASA-N	238.239	0.736	0	1	BCAF	
O=C1C=C2C[C@@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31	70450873	OHLFUILALUNTGR-NOHGZBONSA-N	235.283	0.600	0	1	BCAF	biogenic,in-vitro
C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	96273332	KPHRNXIFUJLFNL-MMWGEVLESA-N	208.305	0.710	0	1	BCAF	
NC(=O)c1ccccc1O[C@H]1CCOC1=O	95559462	HBKSLDNFDXJXJZ-VIFPVBQESA-N	221.212	0.480	0	1	BCAF	
N[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587555302	PGIWVVQJPIKJDF-LURJTMIESA-N	232.243	0.252	0	1	BCAF	
CC1(C)OC(=O)C[C@H]1c1nc2c(N)ncnc2[nH]1	586912709	WPHUINPCHGPJDP-YFKPBYRVSA-N	247.258	0.744	0	1	BCAF	
CCOc1cc(Cl)c2c(c1)B(O)O[C@H]2CN	1772625476	RVPIUZQVIPNSRK-VIFPVBQESA-N	241.483	0.456	0	1	BCAF	
CCC[C@H](CCN(O)C=O)P(=O)(O)O	13644218	PTRYLLOUYRUORZ-SSDOTTSWSA-N	225.181	0.571	0	1	BCAF	
CC(=O)O[C@H]1COC2(CCN(C)CC2)C1	13741189	LXFNRPNHRMCSOS-SNVBAGLBSA-N	213.277	0.803	0	1	BCAF	
O=C(O)[C@H]1C[C@@H](/C=C/CP(=O)(O)O)CCN1	28766067	QKEPBMYNLCWSMA-PPYPBTKYSA-N	249.203	0.173	0	1	BCAF	
CN(C)CCCNC(=O)NN1CC=CCC1	59295612	YWSJFRDYICFJEI-UHFFFAOYSA-N	226.324	0.414	0	1	BCAF	
CNC(=O)[C@H](N)CCSCCCCC(=O)O	96928959	WMYWYSUOFDZKQT-MRVPVSSYSA-N	248.348	0.438	0	1	BCAF	
NCCOCc1nc2c(Cl)ncnc2[nH]1	587244142	AUADEJOCSVMGRC-UHFFFAOYSA-N	227.655	0.482	0	1	BCAF	
CC=CC1=C([C@H](O)[C@H](O)CC)COC1=O	2356541134	OSXQNTNIPHVDFK-ZJUUUORDSA-N	212.245	0.548	0	1	BCAF	
CC1=C(C(N)=O)[C@@H](c2ccco2)NC(=O)N1	103243201	DLPMGHLISCJJMA-MRVPVSSYSA-N	221.216	0.393	0	1	BCAF	
CN1C(=O)CO[C@@H]2CN(Cc3cccnc3)C[C@@H]21	2356286270	FUAVICRODUMZEO-NWDGAFQWSA-N	247.298	0.123	0	1	BCAF	
O=S(=O)(O)O[C@@H](CO)COc1ccccc1	2356507240	RAUPINUSVUDZHP-VIFPVBQESA-N	248.256	0.246	0	1	BCAF	
C[C@@](O)(CO)[C@H]1Cc2cc(C(=O)O)ccc2O1	2356790255	FJADDADWSOQZDZ-ZYHUDNBSSA-N	238.239	0.432	0	1	BCAF	
N[C@H]1C[C@@H](c2nnn[nH]2)CC1=C(F)F	28877458	OGKGEGIWCABEBW-UCORVYFPSA-N	201.180	0.555	0	1	BCAF	
Cc1c(C(=O)O)c(C(=O)NC(C)(C)C)nn1C	34433650	JASBWRBBBVKWHU-UHFFFAOYSA-N	239.275	0.955	0	1	BCAF	
O=C(CP(=O)(O)O)Nc1cccc(O)c1	96907981	BPNRVTARXWUWPN-UHFFFAOYSA-N	231.144	0.508	0	1	BCAF	
OC[C@H]1O[C@H](n2cnc3ccccc32)C[C@@H]1O	13152279	NBYVJYKXKSDSFB-TUAOUCFPSA-N	234.255	0.677	0	1	BCAF	
Cc1cn([C@@H]2C[C@H](CO)C=C2F)c(=O)[nH]c1=O	13644681	OQXBCOVQEAORFZ-VXNVDRBHSA-N	240.234	0.252	0	1	BCAF	
OCCCCCn1cnc2c1NC=NC[C@@H]2O	13807450	HVFGWNIPZLNGQT-VIFPVBQESA-N	238.291	0.533	0	1	BCAF	
C[C@@H](C1=c2cc(O)ccc2=NC1=O)c1ccc[nH]1	16052362	VWQVBIPGKIAUGA-MRVPVSSYSA-N	240.262	0.835	0	1	BCAF	in-vitro
Nc1ncc(C[C@@H](C(=O)O)c2cnc[nH]2)cn1	26259410	NJGUDXAPBJKTEW-SSDOTTSWSA-N	233.231	0.193	0	1	BCAF	
CCO[C@H](c1ccc(O)c(OC)c1)[C@@H](O)CO	28635743	AAOACSSPCZAJCZ-CMPLNLGQSA-N	242.271	0.832	0	1	BCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1C21OCCO1	101283019	FQHRWMZILALAJG-XUTVFYLZSA-N	242.227	0.171	0	1	BCAF	
O=C(O)COCc1nc2cc(F)cnc2[nH]1	587563332	QXMQFEVBGHHVKI-UHFFFAOYSA-N	225.179	0.698	0	1	BCAF	
C[C@H]1CC(=O)N[C@@H]2CC(=O)N(c3ccccc3)N12	618012103	REPOZKFIWUWPQC-ONGXEEELSA-N	245.282	0.875	0	1	BCAF	
Cn1c(=O)c2c(-c3ccco3)c[nH]c2n(C)c1=O	653764474	UHKGJIODUZFCDI-UHFFFAOYSA-N	245.238	0.825	0	1	BCAF	
CCCC[C@@H](O)/C=C/C(=O)NCC(=O)O	1561528210	NAROFAISKZEFHU-HQZHTGGTSA-N	215.249	0.295	0	1	BCAF	
c1cncc(CNC[C@@H]2Cn3ccnc3CO2)c1	2356589140	BCVBUXWCWBJJQB-GFCCVEGCSA-N	244.298	0.967	0	1	BCAF	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	100441640	REFMTLIXGKZVDF-LJASKYJCSA-N	237.255	0.491	0	1	BCAF	
C[C@](O)(CC(=O)O)[C@@H]1CCCC[C@@H]1O	29470956	QHPWHHXSJSAXOJ-WEDXCCLWSA-N	202.250	0.763	0	1	BCAF	
O=C1NC(=O)C2(C(=O)N1)C1CC3CC(C1)CC2C3	28901009	LSLRLZMJVVDPCN-UHFFFAOYSA-N	248.282	0.795	0	1	BCAF	
O=C(O)[C@]1(O)CCCC[C@]1(Cl)C(=O)O	2356632211	HQSXBKZUMWMOMT-JGVFFNPUSA-N	222.624	0.438	0	1	BCAF	
CCCCNC(=O)[C@@H]1CSC[C@@H]1C(=O)O	49116120	JXFXEKJLIVJATN-SFYZADRCSA-N	231.317	0.967	0	1	BCAF	
COC(=O)/C=C(/C)O[P@@](=O)(O)OC	238772075	SXJVGIWVNMXTKS-PLNGDYQASA-N	210.122	0.827	0	1	BCAF	
O=C1CSC[C@H](c2nc3cnncc3[nH]2)N1	587040748	BHBURCCRDDGBKL-SSDOTTSWSA-N	235.272	0.257	0	1	BCAF	
COc1cc2nc([C@@]3(N)CCOC3)[nH]c2cn1	587248127	DUSYHYBNRQWHBW-LLVKDONJSA-N	234.259	0.541	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2cnccc2[nH]1	586889323	KNDNOOVPLNFLPQ-ZCFIWIBFSA-N	221.216	0.336	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1cc2c3c(cccc3n1)CC2	587215276	DWKNDHFZERRKGJ-TZMCWYRMSA-N	245.278	0.720	0	1	BCAF	
N[C@@H](Cc1onc(O)c1-c1ccccn1)C(=O)O	13472518	KZJWUFOZYNRXGJ-LURJTMIESA-N	249.226	0.397	0	1	BCAF	
C/C=C(\NC(=O)CNC(=O)CCC)C(=O)O	26028170	WFRRKKPKAQFPSW-DAXSKMNVSA-N	228.248	0.007	0	1	BCAF	
CS(=O)(=O)[C@H]1C=CC=C([C@@H]2CCNC2)C1	26499337	FEEJEBGFGNLNQH-MNOVXSKESA-N	227.329	0.895	0	1	BCAF	
O=C1[C@@H](O)Oc2cc([N+](=O)[O-])ccc2N1O	34406049	MEZJTHMCTIOSQT-QMMMGPOBSA-N	226.144	0.028	0	1	BCAF	
C[C@@H]1CCCn2cc(nn2)COCCNC1=O	95663148	OSROFSCPHCWWGC-SECBINFHSA-N	238.291	0.341	0	1	BCAF	
O=C(O)Cc1n[nH]c2nc3ccccc3n2c1=O	138139778	ZHQGIYOHDXLBGJ-UHFFFAOYSA-N	244.210	0.198	0	1	BCAF	
O=C1CN=C(NCCc2c[nH]c3ccccc23)N1	169328315	YCXOBGAYSUPNJB-UHFFFAOYSA-N	242.282	0.786	0	1	BCAF	
C[C@@H](O)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3	586890411	JCMVQNFYZYEWAC-ZCFIWIBFSA-N	247.254	0.817	0	1	BCAF	
Nc1ccnc2[nH]c(C3(O)CCOCC3)nc12	586913467	LONVPECLGQWKGI-UHFFFAOYSA-N	234.259	0.538	0	1	BCAF	
C[C@H](Cc1ccc2c(O)nc(O)nc2n1)C(=O)O	587560129	BYGHWWXSXTVHEK-RXMQYKEDSA-N	249.226	0.699	0	1	BCAF	
CC[C@H](O)CCCC(=C=O)NCC(=O)O	1561528212	NGDWNTKKOJUUGD-VIFPVBQESA-N	215.249	0.317	0	1	BCAF	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	2356835251	KQAKSNMAERXYBA-OUAUKWLOSA-N	246.376	0.656	0	1	BCAF	
CC1(C)[C@@H](CCO)C[C@H]1n1ccc(=O)[nH]c1=O	1861964	VGTUOOXWIVLHSR-DTWKUNHWSA-N	238.287	0.506	0	1	BCAF	
CCCCCc1c(C[C@H](N)C(=O)O)o[nH]c1=O	13862399	WDDHVRYLMNWBSO-QMMMGPOBSA-N	242.275	0.655	0	1	BCAF	
CCC1=NN(C(N)=O)[C@@](O)(C(F)(F)F)C1	40894684	CDSIWXHZXHOABU-LURJTMIESA-N	225.170	0.788	0	1	BCAF	
O=C(Cc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1	103257353	QMLMOLCILPWUQO-BETUJISGSA-N	245.326	0.692	0	1	BCAF	
N=c1[nH]cc2nc(-c3cccc(CO)c3)nc-2[nH]1	586895214	VFBIPLZDDWUGSC-UHFFFAOYSA-N	241.254	0.876	0	1	BCAF	
CN(/C=C1/NC(=O)c2ccccc2N1)CC(=O)O	957725158	JSPFIJRIRQQPRC-UXBLZVDNSA-N	247.254	0.657	0	1	BCAF	
CC(=O)CC(=O)C[C@]1(O)C(=O)Nc2ccccc21	1857656952	XPSUBEFPBMRUAP-CYBMUJFWSA-N	247.250	0.765	0	1	BCAF	
Cc1ccc(N2C(=O)[C@@H]3C=NN[C@@H]3C2=O)cc1	101489984	LNGNWDVRLUZNEK-ZJUUUORDSA-N	229.239	0.442	0	3	BCAF	
O=C([C@@H]1C[C@H]1F)N1C[C@@H]2CNC[C@H](C2)C1	101688995	FAEVMLINNNVLLK-AXTSPUMRSA-N	212.268	0.412	0	1	BCAF	
COc1cc(C=CC(=O)OCCO)ccc1O	2356605894	VAMUFYCYJZXXPO-UHFFFAOYSA-N	238.239	0.950	0	1	BCAF	
Nc1ncnc2[nH]c(CCOCC3CC3)nc12	587783061	FIRDRCGVCVPGIU-UHFFFAOYSA-N	233.275	0.904	0	1	BCAF	
C/C(C(=O)O)=C1/NNC(=O)c2ccccc21	958527457	PSFAVCMHYBLEKM-TWGQIWQCSA-N	218.212	0.750	0	1	BCAF	
CCN1C(=O)O[C@@]2(CCCN(C)C2)C1=O	13832506	VTKQCOGYZYKYNY-SNVBAGLBSA-N	212.249	0.450	0	1	BCAF	
OC[C@H]1O[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)O[C@H]12	34235331	LBYVYAGVWNRGIT-OOCWMUITSA-N	238.239	0.179	0	1	BCAF	
CC(C)C[C@H](N)C(=O)NC(CC(=O)O)=C(O)O	69487291	DHPJVZGXLJLTIL-LURJTMIESA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
O=C(c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1	95576854	OWGALOIRPXUFMD-PHIMTYICSA-N	231.299	0.763	0	1	BCAF	
C[C@H]1N[C@@H](C(=O)NN)Cc2c1[nH]c1ccccc21	214028894	JBWBBKSDBPQCII-RDDDGLTNSA-N	244.298	0.733	0	1	BCAF	
c1ncc2nc(CC3OCCO3)[nH]c2n1	586907471	GPQSWFWSXOBWGO-UHFFFAOYSA-N	206.205	0.268	0	1	BCAF	
CC(C)[C@H](N)c1nc2c(O)ncnc2[nH]1	587258500	FEACUDJNAOFMEI-YFKPBYRVSA-N	207.237	0.714	0	1	BCAF	
O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](O)CCN12	61959027	LWTPUEUGMKENFV-QJPTWQEYSA-N	233.267	0.699	0	3	BCAF	
O=C(O)C=CC=CCC[C@@H](O)C[C@@H](O)CCO	2356463671	ILXMCVVGRWTBIT-MNOVXSKESA-N	244.287	0.458	0	1	BCAF	
NCC(=O)NC(Cc1ccccc1)=C(O)O	69486931	HTKJHAXHDXSVDI-UHFFFAOYSA-N	222.244	0.589	0	1	BCAF	endogenous,in-vitro
O=C(O)C[C@H](O)Cc1nc2cccc(O)c2[nH]1	586886922	CJNGZQBHOYDZLN-ZCFIWIBFSA-N	236.227	0.647	0	1	BCAF	
COCCNC[C@H](O)COc1ccc(O)cc1	169336794	QSFJGBJQWBLKLV-NSHDSACASA-N	241.287	0.368	0	1	BCAF	
NCc1ccc(CNCCC(=O)O)cc1	12502883	IHQRRZIPLZXOKB-UHFFFAOYSA-N	208.261	0.710	0	1	BCAF	in-vivo
O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)C1	17835573	OWBYMOPAAVGKEM-JGVFFNPUSA-N	234.259	0.453	0	1	BCAF	
C[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	27769486	PSFVZNPOAGFUFH-RNFRBKRXSA-N	229.232	0.173	0	1	BCAF	
CC(C)(C)CCc1c(C(=O)O)[nH]c(=O)[nH]c1=O	95920974	HROWFJPIAGSCKL-UHFFFAOYSA-N	240.259	0.740	0	1	BCAF	in-vitro
c1nncc2[nH]c(CC3OCCO3)nc12	586906955	BOWGRJQVISMJHK-UHFFFAOYSA-N	206.205	0.268	0	1	BCAF	
CC(=CCNc1nc(O)[nH]c2ncnc1-2)CO	2356378881	XZYRNRSNLQFOSY-UHFFFAOYSA-N	235.247	0.361	0	1	BCAF	
CC(=O)[C@@H]1c2cc(O)cc(O)c2OC[C@@]1(C)O	2356589105	ADXNIJXMFVSXDQ-ZYHUDNBSSA-N	238.239	0.914	0	1	BCAF	
CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCCN2C1=O	2356594275	NUAAKGTVBAGZNF-LPEHRKFASA-N	224.304	0.912	0	1	BCAF	
CC=CC=C1C=C[C@@H]2NCC[C@@H](O)[C@@]12O	2356786451	ARZACIBPCRSMMK-QJPTWQEYSA-N	207.273	0.513	0	1	BCAF	
O=C(O)c1c[nH]c2nc3c(cc2c1=O)OCCN3	36472403	KAKZIGZOPHZURN-UHFFFAOYSA-N	247.210	0.426	0	1	BCAF	
C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32	299824596	LLVCUQIVCLXJTM-CYDGBPFRSA-N	249.266	0.978	0	1	BCAF	
C=C(NOCC(=O)O)c1ccc2c(c1)OCO2	957684352	BUTWQDQEJXOCEK-UHFFFAOYSA-N	237.211	0.992	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1	2356328159	PTCQELNOCBFIRX-ZNSHCXBVSA-N	244.287	0.131	0	1	BCAF	
O=C1NCC[C@@]12C(=O)Nc1ccccc12	12726355	JLTRIORYVIOIIR-NSHDSACASA-N	202.213	0.396	0	3	BCAF	
CC[C@@H](C)[C@]1(C)NC(=O)[C@@H](C(C)=O)C1=O	103163225	CTPVTYUWAWWLOZ-ZYAQMDEOSA-N	211.261	0.695	0	1	BCAF	
COC(=O)Cn1n[n+]([O-])c2cc(C)c(C)cc21	169315464	WHPYVJQKXKYJNB-UHFFFAOYSA-N	235.243	0.460	0	1	BCAF	
CN1C=CN(CCCS(C)(=O)=O)/C1=C/N=O	209138260	ITNKROCVYZUUDK-CMDGGOBGSA-N	245.304	0.705	0	1	BCAF	
CCOC(=O)C1=NO[C@H]2C=CC=C[C@@]2(O)C1	1772584345	HICANGWENSIIEJ-GXSJLCMTSA-N	223.228	0.552	0	1	BCAF	
Cc1cn2c(=O)n(-c3ccccc3)nc2c(N)n1	1772633272	OFXMYZIDKDABBC-UHFFFAOYSA-N	241.254	0.771	0	1	BCAF	
COCO[C@@H]1CC(CO)=C[C@H]2OCO[C@H]21	39075915	MDCKXIZAZDYSTQ-BBBLOLIVSA-N	216.233	0.039	0	3	BCAF	
O=C(C[C@@H](O)C(=O)O)c1ccc(F)c(F)c1	13910713	UAZYGYLREYEEJU-SECBINFHSA-N	230.166	0.983	0	1	BCAF	
CNC(=S)n1nc(-c2ccc(N)cc2)nc1N	26820863	UICLOTIFYUXEDK-UHFFFAOYSA-N	248.315	0.462	0	1	BCAF	
CC(C)[C@H]1NC(=O)/C(=C/c2c[nH]cn2)NC1=O	36379380	VFDJEJCELMPUBS-PTDYZRSTSA-N	234.259	0.021	0	1	BCAF	
C[C@H]1CSc2nc3nc(O)nc-3c(O)n2C1	100771719	KBWBOXIKGICOJC-SCSAIBSYSA-N	238.272	0.931	0	1	BCAF	
N=c1[nH]cc2nc(-c3cccc(CN)c3)nc-2[nH]1	587246332	GOGDLKFWVSDEPK-UHFFFAOYSA-N	240.270	0.843	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H]([C@H](O)[C@H](O)C=CC)[C@@H]1O	2356350053	TZSUTYGFBYSHBU-BNDIWNMDSA-N	240.299	0.402	0	1	BCAF	
C[C@H](O)[C@H](O)C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O	2356374782	GCQCPDARGFUABN-WTBMIXGQSA-N	244.331	0.586	0	1	BCAF	
Cc1c(O)c(=O)ccn1[C@@H]1CS[C@@H](CO)O1	27441649	NKJAPWNODJCMMP-IUCAKERBSA-N	243.284	0.443	0	1	BCAF	
COC(=O)[C@@H](O)C=C(C)[C@H]1CC(=O)OC1(C)C	2356498093	IRUXDHBVSOQBPN-BDAKNGLRSA-N	242.271	0.808	0	1	BCAF	
Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl	26470043	ASCMECNMFUDJPQ-UHFFFAOYSA-N	227.607	0.163	0	1	BCAF	
S=C(S)N[C@H]1CN2CCC1CC2	299844497	ANRSSEBRVAHJMI-ZETCQYMHSA-N	202.348	0.885	0	1	BCAF	
CC(=O)Nn1c(S)nnc1-c1ccncc1	299824783	IZZJRINCEYUABI-UHFFFAOYSA-N	235.272	0.719	0	1	BCAF	
CC(C)OC(=O)C(=O)Nc1cccccc1=O	169316493	UGBPYWZQRZKWBM-UHFFFAOYSA-N	235.239	0.937	0	1	BCAF	
Cc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1	169344670	UQFUCJDFSFXNKQ-SNVBAGLBSA-N	246.266	0.591	0	1	BCAF	
CO[C@@H]1O[C@H](C)C[C@]2([C@H](C)O)OC(=O)O[C@@H]12	2356438108	RVHKNUCXGMWYPR-WASRKXDBSA-N	232.232	0.423	0	1	BCAF	
O=C(O)C=Cc1cccc(OS(=O)(=O)O)c1	2356295827	YPXHXDXMTWPQTO-UHFFFAOYSA-N	244.224	0.966	0	1	BCAF	
Cc1ccc(Cn2cc[nH]c(=O)c2=O)cc1	6733009	XXEMOOLBIPYKNY-UHFFFAOYSA-N	216.240	0.893	0	1	BCAF	
CC(C)CN1C(=O)CN(C)C(=O)c2[nH]cnc21	26673890	RHEAILFQOROMDY-UHFFFAOYSA-N	236.275	0.484	0	1	BCAF	
C[C@@H]1OC2(CCN(C)CC2)[C@H]2OCCO[C@H]12	36288998	FROBDHKDEHWHJI-AXFHLTTASA-N	227.304	0.654	0	1	BCAF	
C[C@H]1Cc2c(O)cc(=O)c(=O)[nH]c2C[C@H]1C	13605945	OMKQPWYZQMJAGE-NKWVEPMBSA-N	221.256	0.812	0	1	BCAF	
O=C1N[C@H](c2ccc(O)cc2)C(=O)N2CCC[C@@H]12	2356411766	YRAFZFCIBRUNBN-WDEREUQCSA-N	246.266	0.554	0	1	BCAF	
COC(=O)CCCCCC(=O)[C@@H](N)[C@H](C)O	103178331	FGAOEGVDLPOYCD-KWQFWETISA-N	231.292	0.387	0	1	BCAF	
CO[C@@H]1O[C@H](COC(C)=O)C[C@@H]1OC(C)=O	2356485439	GNHDYADECXWURV-LPEHRKFASA-N	232.232	0.243	0	1	BCAF	
Oc1nc(O)c2ccc(C3=NCCS3)nc2n1	587562995	AYXJESDXAXWSDQ-UHFFFAOYSA-N	248.267	0.929	0	1	BCAF	
O=C(O)C1=CN/C(=C/Oc2ccccc2)NC1=O	957723658	BCKMZIXQFHSILH-YFHOEESVSA-N	246.222	0.552	0	1	BCAF	
C/C=C/[C@H](O)CCCC(=O)NCC(=O)O	1561528187	KBXQZANBYPQWLX-KHVHVRLGSA-N	215.249	0.295	0	1	BCAF	
O=c1[nH]c(=O)c2cc(-c3ccccc3)nnc2[nH]1	13781200	CZBTUGZPGBQGNS-UHFFFAOYSA-N	240.222	0.673	0	1	BCAF	
C/C=C1/C2=CCCN3C(=O)O[C@@H]([C@H]1O)[C@H]23	14717246	OJIUACOQFBQCDF-GXJPGPACSA-N	207.229	0.827	0	1	BCAF	in-vitro
CC1(C)C[C@H]2CC[C@@H](O)[C@@H]2[C@@H](CCO)N1	16991676	UPTXXERURBCTHP-DBIOUOCHSA-N	213.321	0.896	0	1	BCAF	
OC[C@@H]1CCCC2(CCC[C@@H](CO)O2)O1	26167076	PXKFLKCUAWOFSE-QRHSGQBVSA-N	216.277	0.806	0	1	BCAF	
O=C1CN=C(Nc2nc3ccccc3o2)N1	22033349	IYXSCGNAYUSBSI-UHFFFAOYSA-N	216.200	0.726	0	1	BCAF	
CC(C)(C)C1=C(O)C(CO)=C[C](CO)N1	2356809467	KMYJZRZDAVHOGW-UHFFFAOYSA-N	212.269	0.848	0	1	BCAF	
NCCc1c[nH]c2ccc3c(c12)CCNC3=O	43025351	AFJVHLMQYGQCRU-UHFFFAOYSA-N	229.283	0.955	0	1	BCAF	
COc1ccc(C(=O)[C@@H](C)C(=O)CO)cc1O	238742803	SUCRLBSUKUROHH-ZETCQYMHSA-N	238.239	0.781	0	1	BCAF	
CN1CCN(c2nc(N)nc3cccnc23)CC1	96906165	CNBQIPSGGHCMJO-UHFFFAOYSA-N	244.302	0.359	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccnc(N)c2[nH]1	587233836	AYNUWFLMYOUOEQ-PHDIDXHHSA-N	231.259	0.390	0	1	BCAF	
N[C@H](C[C@H](Oc1ccccc1)C(=O)O)C(=O)O	13491569	NSRMHRRZAVJPNY-BDAKNGLRSA-N	239.227	0.321	0	1	BCAF	
CC(C)CN1CCN(C)[C@@H](C2=NCCN2)C1	58482383	CVLPMDVCEHFRPT-LLVKDONJSA-N	224.352	0.260	0	1	BCAF	
C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C(=O)C[C@H]2N3C)[C@@H]1CO	2356469977	JXWVFTVEPDABMO-UFFGRJIKSA-N	239.315	0.292	0	1	BCAF	
CC(=O)OC/C(C)=C1/CN(C(C)=O)C1=O	26378190	DNNGUVDMGMSEDB-TWGQIWQCSA-N	211.217	0.255	0	1	BCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCC[C@H]3[C@H]12	27561727	RWJLUVIHYOCLPT-SQEXRHODSA-N	237.255	0.347	0	1	BCAF	
CC[C@H](C)[C@H]1NC(=O)/C(=C/c2cnc[nH]2)NC1=O	142947518	NDEACPULNGPFLX-RVAOVDKHSA-N	248.286	0.411	0	1	BCAF	
O=c1[nH]c(CCc2ccc3c(cnn3O)c2)no1	147774076	LQSZWBBCHDUGGI-UHFFFAOYSA-N	246.226	0.735	0	1	BCAF	
On1ncc2cc(COCn3cnnn3)ccc21	1772615870	ZKEHCJCSJZNOGK-UHFFFAOYSA-N	246.230	0.434	0	1	BCAF	
CN1C(=O)[C@@H]2N(CSC2(C)C)C1=S	1860835	FATKEBKHHDWHKI-YFKPBYRVSA-N	216.331	0.897	0	1	BCAF	
Oc1cccc2c1OC[C@@H](C1=NCCN1)O2	27895477	HFZOOIVMEANEBM-VIFPVBQESA-N	220.228	0.534	0	1	BCAF	
C[C@@H]1C[C@H]1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	101688829	KPHRNXIFUJLFNL-VPOLOUISSA-N	208.305	0.710	0	1	BCAF	
C[C@H]1CSc2nc3nc(O)[nH]c3c(=O)n2C1	26572884	SHHODMNJHSGMRR-SCSAIBSYSA-N	238.272	0.567	0	1	BCAF	
O=CNc1ccc(C(=O)N2C[C@@H]3CNC[C@H]3C2)o1	142002090	QQWMRABLJQZBIC-IUCAKERBSA-N	249.270	0.139	0	1	BCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2C[C@H]1O	587561789	VUVHBEWFBKICCM-MLUIRONXSA-N	247.254	0.532	0	1	BCAF	
Nc1cc2nc(CC3OCCO3)[nH]c2cn1	586908230	MOUHILAAQGZGKD-UHFFFAOYSA-N	220.232	0.456	0	1	BCAF	
C[C@@H](Cc1nc2c(O)ncnc2[nH]1)N(C)C	587192690	ZIIRCURGDUUYAR-LURJTMIESA-N	221.264	0.551	0	1	BCAF	
O=C1N[C@@H]2CCC(=O)N2[C@H]1Cc1ccccc1	13887743	OBRJNCVNOYGTEH-QWRGUYRKSA-N	230.267	0.676	0	1	BCAF	
CC1=C[C@@H](c2ccccc2)N[C@@H](NN)N1	101879594	YRZUEJBQVDVCOU-QWRGUYRKSA-N	204.277	0.571	0	1	BCAF	
Cc1ccc2c(c1O)C(=O)O[C@H](C)[C@@]2(O)CO	2356537987	NFQNYKCPTRUPNO-KRTXAFLBSA-N	238.239	0.439	0	1	BCAF	
C[C@H](O)C[C@H](O)CC=C[C@H](O)CC=CC(=O)O	2356792900	GYCNQRMRQBSBDH-GARJFASQSA-N	244.287	0.456	0	1	BCAF	
CN1CCN(CCn2nnc3ccccc32)CC1	38923800	BEPIPZRDGJQRJS-UHFFFAOYSA-N	245.330	0.679	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H]2[C@H](C)O	40828866	GRSVIXWYIHCOGF-XUOSJQGZSA-N	224.212	0.999	0	1	BCAF	
CC(C)(C)C(=N)NCCC[C@H](N)C(=O)O	261126372	KGLPWOIBQIAPSI-ZETCQYMHSA-N	215.297	0.791	0	1	BCAF	
COc1cncc2nc(C3(O)CCOCC3)[nH]c12	586912216	BJLJYFVPESBHNT-UHFFFAOYSA-N	249.270	0.965	0	1	BCAF	
COc1cccc(N(C)[C@H]2CCC(=O)NC2=O)c1	1857612521	XDCSZLOEGMKPTQ-NSHDSACASA-N	248.282	0.937	0	1	BCAF	
CCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	13553528	NBKWLHXOEANVKP-NZEXEKPDSA-N	245.363	0.647	0	1	BCAF	
CCCN(C)CCCC[C@H](N)C(=O)O	64436851	RBCPTYNDCRPSKM-VIFPVBQESA-N	202.298	0.910	0	1	BCAF	in-vitro
C[C@@H]1c2c(c(C=O)cn2C)[C@@H](O)C[C@H]1O	2356799568	UOUNAWWCBHCAFG-ZQARSLAVSA-N	209.245	0.739	0	1	BCAF	
Cc1nc2[nH]n(-c3ccccc3)nc-2c(=O)n1	138141884	MNMYLTFICSFJBN-UHFFFAOYSA-N	227.227	0.764	0	1	BCAF	
C[C@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@@H]21	49036555	SOPWSSMPKDHAFO-KODRXGBYSA-N	202.221	0.495	0	1	BCAF	
O[C@H](c1nc2cnncc2[nH]1)C1CCOCC1	586917530	SWANHRWLRBEQFB-JTQLQIEISA-N	234.259	0.813	0	1	BCAF	
O=C1Cc2cc3c(O)nc(O)nc3nc2C1	587562285	UZEFYDYVHHOTGT-UHFFFAOYSA-N	217.184	0.104	0	1	BCAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C=C1F	13644684	LUPNKJHXOGNGOK-HTRCEHHLSA-N	249.249	0.815	0	1	BCAF	
Cc1cc2nc(-c3ccc(O)nn3)cc(O)n2n1	103524985	CZSIEOQSVDGAHN-UHFFFAOYSA-N	243.226	0.906	0	1	BCAF	
CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N	28711772	YVNOSMHDDYFOEO-IUCAKERBSA-N	230.308	0.729	0	1	BCAF	in-vitro
CC1=C[C@@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1	40540448	WONHXFFEUTVEGY-KIKITERTSA-N	234.255	0.158	0	1	BCAF	
COC(=O)CCN1C(=O)C=C(C(C)C)C1=O	147247141	GAWITTZBYGKEMV-UHFFFAOYSA-N	225.244	0.501	0	1	BCAF	
NC(=O)[C@@H](N)CCSCCCCC(=O)O	96928957	JLAHMJSYOILVSM-ZETCQYMHSA-N	234.321	0.177	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@H]1CC[C@@H](CO)C1	28635126	MGKJAPCDVKRLEI-DTWKUNHWSA-N	248.286	0.528	0	1	BCAF	
O=C(O)CCC(=O)NC(CCC(=O)O)=C(O)O	69488800	XGMDIFZZXPNZND-UHFFFAOYSA-N	247.203	0.117	0	1	BCAF	endogenous,in-vitro
CCNC(=O)c1nc(OC)cc(N(C)C)n1	473135915	VWYGCDCVWPUYSD-UHFFFAOYSA-N	224.264	0.301	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2c(N)ccnc2[nH]1	586925772	IWFWJDUQEKBQKI-HYXAFXHYSA-N	238.272	0.555	0	1	BCAF	
O=C(O)[C@H]1C=C(c2ccccc2O)NO1	958575148	XQBVDHFPTOUTTP-SECBINFHSA-N	207.185	0.721	0	1	BCAF	
Cc1nn(C)c2ncnc(SCC(=O)O)c12	1911579662	UEJVMKGGCNTSPF-UHFFFAOYSA-N	238.272	0.848	0	1	BCAF	
Cn1cc(CNC[C@@H]2Cn3ccnc3CO2)cn1	2356646610	IYNBNCFCFVSBOK-LLVKDONJSA-N	247.302	0.305	0	1	BCAF	
C[C@@](O)(CO)[C@@H]1Cc2cc(CO)ccc2O1	2356834467	KBIBBICNPJVQNP-NWDGAFQWSA-N	224.256	0.226	0	1	BCAF	
CNC(=O)N[C@@]1(C(=O)O)C[C@H]1c1ccccc1	1658314	RWBCUIZZTZMLLP-CABZTGNLSA-N	234.255	0.926	0	1	BCAF	
Cc1ccc2c(c1)N1CCNCC[C@H]1NC2=O	38212935	ZNXTUFJZAOLJDS-LBPRGKRZSA-N	231.299	0.864	0	1	BCAF	
CCOC(=O)C(=O)Nc1ccccc(C)c1=O	169316479	NCPLBWYPEQFVPL-UHFFFAOYSA-N	235.239	0.857	0	1	BCAF	
Nc1nccc2nc([C@H](N)C3COC3)[nH]c12	587256846	PBXFIJXXZLVBIZ-SSDOTTSWSA-N	219.248	0.186	0	1	BCAF	
C[C@H](C[C@H](O)CC[C@@H]1OC(=O)[C@@H]1C)OC=O	2356636688	QOJDJYDRXZTLLL-KYXWUPHJSA-N	230.260	0.641	0	1	BCAF	
CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3	103063963	RODGJIRGVXFXMR-UHFFFAOYSA-N	246.270	0.422	0	1	BCAF	
Nc1nc(N2CCCC2)cc(N2CCNCC2)n1	71405059	QSIPBARBLQUACT-UHFFFAOYSA-N	248.334	0.069	0	1	BCAF	
C[C@H]1COCn2nncc2CCCC(=O)N1	95663053	AJGWRXABZXUSSF-QMMMGPOBSA-N	224.264	0.093	0	1	BCAF	
C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@H]1CO	261496281	HQARVRYBUBTANR-UBVZEVQESA-N	239.315	0.951	0	1	BCAF	endogenous,in-man
Cc1nc2nc(O)nc(O)c2cc1CCN(C)C	587369848	QGCNQJDBFJXSRP-UHFFFAOYSA-N	248.286	0.849	0	1	BCAF	
COC(=O)/C=C(C)/C=C/[C@@H]1O[C@@H](C)OC[C@@H]1O	5808094	QNWYWFYUOBOJIF-APFDEWGSSA-N	242.271	0.784	0	1	BCAF	
O=C(O)[C@@H](C[C@H]1CCNC1)c1cnc[nH]1	26249085	INVOTOQAZAYERD-SFYZADRCSA-N	209.249	0.578	0	1	BCAF	
CC1(C)OCC2(CO1)C(=O)C1CCN2CC1	28570476	MMWLAMGMZATNGN-UHFFFAOYSA-N	225.288	0.803	0	1	BCAF	
CN1C(=O)[C@@H](C#N)C(=O)c2ccccc21	220550345	FXFYYNDNGOBEFA-QMMMGPOBSA-N	200.197	0.985	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C=C(F)[C@H](CO)C1	40753242	VCYFRVYLPOYTDT-NKWVEPMBSA-N	249.249	0.815	0	1	BCAF	
CO[C@@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCC[C@@H]13	139491111	WVMWAKXGCJZROF-WGBDABJCSA-N	235.283	0.864	0	1	BCAF	
C=C1NC(=O)C2=C1O[C@@H](/C=C/C=C/C)[C@H](O)[C@H]2O	144592839	YLNPAYTZVSONSH-XSPVFMAJSA-N	249.266	0.137	0	1	BCAF	
O=S(=O)(O)c1ccc2nc(CCO)[nH]c2c1	586894576	MVDMUVXHLBDGIS-UHFFFAOYSA-N	242.256	0.344	0	1	BCAF	
COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12	14638802	GDUXCCYSAFZLAH-DYKMFKKKSA-N	228.244	0.025	0	1	BCAF	biogenic,in-vitro
O=C(CO)N/C(=C\c1ccccc1)C(=O)O	26029170	WUSGABPCMJVRGJ-TWGQIWQCSA-N	221.212	0.221	0	1	BCAF	
COc1ccc2cc(S(N)(=O)=O)n(C)c2c1	27871074	OWXSJPJWTHCRRH-UHFFFAOYSA-N	240.284	0.834	0	1	BCAF	
CO[C@H]1CC[C@@H](OC)[C@@H]2NC(=O)C[C@@H](C)[C@@H]12	618011935	CMEAAEUWPVSQDP-TWXYISROSA-N	227.304	0.951	0	1	BCAF	
CC(=CCO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C	2356326640	YWPKCZZSHZEQGJ-GUBZILKMSA-N	228.288	0.874	0	1	BCAF	
C[C@H](O)CC[C@@H](O)C=CC=CC(=O)O	2356522724	QMMVXQIBLWLVGD-IUCAKERBSA-N	200.234	0.705	0	1	BCAF	
NCCCNc1cc(C(=O)O)ccc1O	2356441520	WASZXVMLVDQNDE-UHFFFAOYSA-N	210.233	0.851	0	1	BCAF	
CC[C@@H]1COC[C@H]1CN/C(=C/[N+](=O)[O-])NC	103291963	QHEYTIZEWKNEBW-SDEVKPEUSA-N	229.280	0.544	0	1	BCAF	
CC[C@@H](O)[C@](C)(O)c1ccc(C)c(=O)o1	2356680613	NZUBKBRDWGWBNG-KCJUWKMLSA-N	212.245	0.927	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](CC(F)F)CC1=O	33966696	ZVVCDKBYFFNGMS-RQJHMYQMSA-N	234.246	0.754	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@@H](SCCN)C[C@H]12	263614489	LFNFBQLWCFOSII-XHNCKOQMSA-N	214.334	0.688	0	1	BCAF	in-vitro
OC[C@H](O)[C@@H](O)c1nc2ccc(Cl)cc2[nH]1	586894119	XUVGSQYEIVAGAF-DTWKUNHWSA-N	242.662	0.603	0	1	BCAF	
O=C(O)c1ccc2c(O)nc(O)nc2n1	587562288	VALLWZGZPOQMCD-UHFFFAOYSA-N	207.145	0.134	0	1	BCAF	
O=C(O)Cc1c(O)nc(O)n1Cc1ccccc1	957984469	VAHYKAYJCUVYII-UHFFFAOYSA-N	248.238	0.970	0	1	BCAF	
Nc1ncc(Cc2cc(O)cc(O)c2)c(N)n1	13760482	JQPSNSZMSXKIGP-UHFFFAOYSA-N	232.243	0.643	0	1	BCAF	
Nc1ccnc2c1ncn2[C@@H]1CC[C@@H](CO)O1	27328538	XBERBBHLXKDBNU-CBAPKCEASA-N	234.259	0.683	0	1	BCAF	
CCc1cn2nc(S(N)(=O)=O)sc2n1	28224354	KAKOBGOCGWIUHG-UHFFFAOYSA-N	232.290	0.001	0	1	BCAF	
CC[C@H]1C(=O)N(C)[C@@H]2SC=CN2C1=O	28259298	FCBUPWUCIKONGW-RCOVLWMOSA-N	212.274	0.815	0	1	BCAF	
CN1C(=O)c2ccccc2[C@@H](CC(N)=O)C1=O	13601388	DLJMOAMEQDXHHB-SECBINFHSA-N	232.239	0.258	0	1	BCAF	
CN1C(=O)[C@@](C)(C2=NCCN2)Oc2ccccc21	13806018	MORACZYBZBHBFR-CYBMUJFWSA-N	245.282	0.802	0	1	BCAF	
CCN1C(=O)O[C@]2(CCCN(C)C2)C1=O	13832507	VTKQCOGYZYKYNY-JTQLQIEISA-N	212.249	0.450	0	1	BCAF	
OC[C@H]1O[C@@H](n2ccc(=S)nc2O)C[C@@H]1F	3804273	IBXDXUUOUSLXBN-SHYZEUOFSA-N	246.263	0.936	0	1	BCAF	
COc1ccc(C[C@@H]2CNC(=N)NC2=N)cc1	13757758	YEWYWWJKFYYMNO-SECBINFHSA-N	232.287	0.959	0	1	BCAF	
NC(=O)c1nn(CCO)c2c1ccc1[nH]ncc12	14945826	CDNCNMWWSCRJGY-UHFFFAOYSA-N	245.242	0.004	0	1	BCAF	
CN1CCCN(C[C@@H]2CCOC2)/C1=C/[N+](=O)[O-]	103291837	LDVDHOMQNLADIE-NGPGYTDTSA-N	241.291	0.736	0	1	BCAF	
Cn1c(=O)c2ccccc2c(=O)n1CCCN	169350366	UAOSFJLVFAVJIM-UHFFFAOYSA-N	233.271	0.049	0	1	BCAF	
CC(C)CC(=O)COc1ccc2c(c1)B(O)OC2	195365581	QNFGICYTGDYELD-UHFFFAOYSA-N	248.087	0.898	0	1	BCAF	
Nc1cnc(-c2nc3ccncc3[nH]2)nc1	587252978	WDZGISWUMUNKGF-UHFFFAOYSA-N	212.216	0.997	0	1	BCAF	
C[C@H](O)CCC/C=C/C(=O)NCC(=O)O	1561528149	BTQMNEMSSZOMIF-JQTRYQTASA-N	215.249	0.295	0	1	BCAF	
CS(=O)(=O)/C=C/CNC(=O)c1ccccc1	1772590901	YPFKQKOJGMGRMY-WEVVVXLNSA-N	239.296	0.975	0	1	BCAF	
O=c1[nH]nc(Cc2ccccc2)n1-n1cnnc1	1650847	YSRMNYWYFXILIV-UHFFFAOYSA-N	242.242	0.065	0	1	BCAF	
Nc1nc2ccnc(-c3cccc(CO)c3)n2n1	28242675	QXFOAKCLOKIWQE-UHFFFAOYSA-N	241.254	0.866	0	1	BCAF	
NCCNc1ncnc2[nH]c3cnccc3c12	43202379	CDYTYMYPMVEUPJ-UHFFFAOYSA-N	228.259	0.877	0	1	BCAF	
O=C(O)CNC(=O)c1nc2cc(F)ccc2[nH]1	66124276	WQOOGTHNFWNORH-UHFFFAOYSA-N	237.190	0.516	0	1	BCAF	
CC(C)CC(NC(=O)[C@@H](N)CC(=O)O)=C(O)O	69486541	GMYBZUWMXHPFTB-LURJTMIESA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
O=C(c1ccon1)N1C[C@@H]2CNC[C@H](C2)C1	114154353	KKMPKOQLJDEKSP-IUCAKERBSA-N	221.260	0.356	0	1	BCAF	
CCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN	200277254	FAIWKHSRNFCJGO-MRVPVSSYSA-N	241.483	0.456	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CNCC3	587553540	CBXFHIPDBSPVDO-UHFFFAOYSA-N	218.216	0.082	0	1	BCAF	
O=C1CC(=O)N2C=C(Br)C=CC2=N1	957560909	FRAVRDNVCYNUOC-UHFFFAOYSA-N	241.044	0.950	0	1	BCAF	
N[C@H](CN1C(=O)COc2ccccc21)N=O	957698448	RMNCJMKTWNWTJZ-VIFPVBQESA-N	221.216	0.463	0	1	BCAF	
CS(=O)(=O)c1ccc([C@H](N)N=O)cc1	957904920	LRQFXUUYMLRFCE-MRVPVSSYSA-N	214.246	0.814	0	1	BCAF	
C[C@H](O)C[C@@H](O)C[C@@H]1CCCC(=O)O1	2356325078	MRFXFWDDKXBNOQ-YIZRAAEISA-N	202.250	0.604	0	1	BCAF	
CC=C[C@@H]1O[C@H]([C@H](C)O)C(C(=O)OC)=C[C@H]1O	2356843527	NMTOFKIWJCYAER-CDEVMZEPSA-N	242.271	0.171	0	1	BCAF	
CC1(C)Oc2ccc(CO)cc2[C@H](O)[C@@H]1O	2356450541	ZACBNTNIKUDDES-QWRGUYRKSA-N	224.256	0.744	0	1	BCAF	
C[C@@H]1Cn2c(O)nc3cccc(c32)CN1CCO	6488731	CYAOZECYIGUAMM-SECBINFHSA-N	247.298	0.938	0	1	BCAF	
CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	64512306	KZNITJZWUZAUID-XAVMHZPKSA-N	227.260	0.391	0	1	BCAF	
C[C@H]1c2cc3c(O)nc(O)nc3nc2CC[C@H]1O	587561141	NXBVFXGCBXZZLT-SSDLBLMSSA-N	247.254	0.847	0	1	BCAF	
NC(=O)c1c[nH]c([C@@H](O)c2ccccc2)cc1=O	1772570000	DIKSXFGBISXWOX-LBPRGKRZSA-N	244.250	0.556	0	1	BCAF	
CCc1cnc2c(N3CCNCC3)nccn12	11422388	CDJITPLHVBYBLX-UHFFFAOYSA-N	231.303	0.701	0	1	BCAF	
O=C(O)C(=Cc1ccc(O)c(O)c1)C(=O)O	2505042	MSOJJYXAUTWXCC-UHFFFAOYSA-N	224.168	0.650	0	1	BCAF	
Cc1ccc(O)c(NC(=O)c2nc(N)n(C)n2)c1	5744928	TVZYTVROOXYGKK-UHFFFAOYSA-N	247.258	0.664	0	1	BCAF	
CCS[C@H]1CCN(C(C)=O)[C@@H]1C(=O)OC	8300699	ZVQOFWDLBWFVSZ-IUCAKERBSA-N	231.317	0.902	0	1	BCAF	biogenic
COc1cccc2c1C[C@H]1C(=O)N(C)CC(=O)N21	13553904	ZJOTVAYTCJHWQQ-JTQLQIEISA-N	246.266	0.425	0	1	BCAF	
CC(=N)NC[C@@H](F)CC[C@H](N)C(=O)O	13559430	JCNDIEMMUWNKKT-BQBZGAKWSA-N	205.233	0.103	0	1	BCAF	
O=C(NCCc1ccccc1)S(=O)(=O)O	28758812	SOMUDRRPXFPEAO-UHFFFAOYSA-N	229.257	0.827	0	1	BCAF	
Nc1nccc(-c2c[nH]c3[nH]ccc(=O)c23)n1	29135124	JYGNOLIKBUTZNC-UHFFFAOYSA-N	227.227	0.895	0	1	BCAF	in-vivo
CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@H]2O1	34302233	NUVWEMUMRRSSAC-ZCFIWIBFSA-N	211.217	0.917	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1	586887925	GXAQKNRRTJHNBJ-RKDXNWHRSA-N	226.207	0.089	0	1	BCAF	
O=C(O)C=C[C@H](O)CCCCC(=O)O	2356574498	BQUNQBBVHIUTSC-SSDOTTSWSA-N	202.206	0.633	0	1	BCAF	
Cc1nn(C)c2c1N=CN1C[C@@H](C)N=C21	27524173	KQZHDUGJLSEGCD-ZCFIWIBFSA-N	203.249	0.853	0	1	BCAF	
Fc1ccc2c(c1)OC[C@H](C1=NCCN1)O2	27988079	BDQWWTCUOLPXDQ-SNVBAGLBSA-N	222.219	0.967	0	1	BCAF	
COC(=O)[C@@H]1CN1CC(=O)OCc1ccccc1	28530195	PCIUUICNOBVGMX-ZSOXZCCMSA-N	249.266	0.587	0	1	BCAF	
CN1C(=O)[C@@H]2[C@@H](ON(C)[C@H]2c2ccccc2)C1=O	28647537	IUHLUIHVNKAUJW-GARJFASQSA-N	246.266	0.588	0	1	BCAF	
CC[C@H](O)C1=C(C)C(OC)=C[C@@H](O)O1	40834531	IEUUNRGQIOVSTM-CBAPKCEASA-N	200.234	0.910	0	1	BCAF	
Nc1ncnc2c1cnn2CC1CCNCC1	84669498	WIWYTHZSXOQVGK-UHFFFAOYSA-N	232.291	0.408	0	1	BCAF	in-vitro
CC[C@@H](C)[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)O	100387175	AMRJKKZGVMUTAE-DSYKOEDSSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CCCCCCN[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1O	253683360	GFQKBOCHLORJPB-NOOOWODRSA-N	229.320	0.177	0	1	BCAF	
COC(=O)c1ccnc2[nH]c(CCO)nc12	586894742	SMZGHKYIWGIXMR-UHFFFAOYSA-N	221.216	0.279	0	1	BCAF	
Nc1ncc(-c2nc3cnccc3[nH]2)c(O)n1	587253351	IUALJAWUPIJMNI-UHFFFAOYSA-N	228.215	0.703	0	1	BCAF	
O=C1CC[C@]2(C[C@@H](O)C(=O)O2)c2cccc(O)c21	1857618862	FGBCTHWFZGPKDZ-MFKMUULPSA-N	248.234	0.872	0	1	BCAF	
CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H](O)C[C@H]1N2C	2356675532	ZCDAAJWACVZEQQ-LMLFDSFASA-N	227.304	0.782	0	1	BCAF	
CC(=CC=C[C@](C)(O)[C@@H](C)O)C(=O)O	2356699447	TYYVOCXVAZZZSN-SCZZXKLOSA-N	200.234	0.705	0	1	BCAF	
CC=C(CO)C(CC(=O)O)CC(=O)O	2356426673	FUMUSIMACHNZQF-UHFFFAOYSA-N	202.206	0.491	0	1	BCAF	
C[C@@H]1O[C@@H](n2cnc3c(N)nccc32)C[C@@H]1O	29215947	QNALDDKSDOJILC-CNUIFLNQSA-N	234.259	0.682	0	1	BCAF	
C[C@@H](O)[C@H](O)C=Cc1cccc(O)c1C=O	2356687756	ZZWHWGZFHPVYFV-LDYMZIIASA-N	222.240	0.960	0	1	BCAF	
N[C@@H](Cc1ccccc1CCC(=O)O)C(=O)O	72126055	HSCGHCLQBODYBD-JTQLQIEISA-N	237.255	0.658	0	1	BCAF	
CCOCCOCCOC(=O)[C@H](O)CC	95571823	NZWQUALBPIGGBP-SECBINFHSA-N	220.265	0.354	0	1	BCAF	
CO[C@@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@@H](C)O1	238782091	ZLKWMOWLCYLBCC-SFKDOBOXSA-N	217.265	0.287	0	1	BCAF	
C/C=C/C=c1nc(O)c(=CC(C)C)nc1O	253639095	WZZXPDTZXPKUSZ-NURFXMHBSA-N	220.272	0.681	0	1	BCAF	
COCC(=O)Cc1nc2ccc(CCO)cc2[nH]1	587563601	VJBLQEPSOIYMGC-UHFFFAOYSA-N	248.282	0.856	0	1	BCAF	
O=c1n(-c2ccccc2)cc2[nH]nc(O)n12	1857603549	IBASAFCCDWWDHV-UHFFFAOYSA-N	216.200	0.519	0	1	BCAF	
OCCNc1nc2ccccc2n2nnnc12	6752136	ITTNNUJNNIYEPO-UHFFFAOYSA-N	230.231	0.077	0	1	BCAF	
CC[C@@]1(O)C(=O)c2c(O)cccc2C[C@@H]1O	2356641285	KWQMFOOHNYPCHI-CABZTGNLSA-N	222.240	0.633	0	1	BCAF	
O=C1N[C@](O)(c2cccc(O)c2)c2ccncc21	64379408	KZNWFKKNAHKDFY-ZDUSSCGKSA-N	242.234	0.724	0	1	BCAF	
CCCCNC(=O)c1ccc2c(c1)no[n+]2[O-]	34416968	NQPPRSZDCOAAHB-UHFFFAOYSA-N	235.243	0.991	0	1	BCAF	
C=C1C=C(C(F)F)N2N=C(C(=O)O)NC2=N1	957629473	ZIKSTTKVBACDGJ-UHFFFAOYSA-N	228.158	0.322	0	1	BCAF	
[O-][N+]1=C2[C@H](O)CCN2Cc2ccccc21	14638357	IGPJOUIOWWRVIN-SNVBAGLBSA-N	204.229	0.807	0	1	BCAF	
O[C@@H]1CCCOC12CCN(c1ncccn1)CC2	95378360	HXSSDZAKAFRBPG-LLVKDONJSA-N	249.314	0.987	0	1	BCAF	
O=C([C@@H]1C[C@@H]1F)N1C[C@@H]2CNC[C@@H](C2)C1	96273343	FAEVMLINNNVLLK-RGOKHQFPSA-N	212.268	0.412	0	1	BCAF	
CC1(C)OC(C)(C)c2c1nnc(O)[n+]2[O-]	100931469	SYBVYRATQHCSQJ-UHFFFAOYSA-N	211.221	0.316	0	1	BCAF	
O=C1NCCc2c1[n+](=O)c1ccccc1n2O	136795477	CTOSEOLWVJJKTC-UHFFFAOYSA-O	232.219	0.079	0	1	BCAF	
N[C@@]1(c2nc3ccc(C(=O)O)cc3[nH]2)CCOC1	587248919	YYWFMIKHQMQQDG-LBPRGKRZSA-N	247.254	0.835	0	1	BCAF	
O=C(Cn1cc2c(n1)CCCC2)N1CCOCC1	5146757	SPWMUJXTFQWECQ-UHFFFAOYSA-N	249.314	0.621	0	3	BCAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)[C@H](C1)N2C	169350476	ZBNGGJNWFWYOJK-WHOHXGKFSA-N	241.287	0.716	0	1	BCAF	
CC(C)(C)C(=O)OCOC(=O)CCC(=O)CN	44417376	GTTBGYXDWADNRV-UHFFFAOYSA-N	245.275	0.384	0	1	BCAF	
O=C1Cc2ccc(C(=O)O)cc2C(=O)N1	653708502	ROWDWMZXFXQXCW-UHFFFAOYSA-N	205.169	0.197	0	1	BCAF	
CCc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	586890236	NGDDBEGVJXGBEZ-WDEREUQCSA-N	236.271	0.512	0	1	BCAF	
N[C@@H](CC(=O)c1ccccc1NCO)C(=O)O	62227568	JRTWWOUOCKPCLR-QMMMGPOBSA-N	238.243	0.033	0	1	BCAF	in-vitro
COC(=O)/C=C\COC[C@H]1[C@H]2C(=O)CC[C@@H]21	102968000	VLNKEZYMKJSLPJ-ISDQNAQWSA-N	224.256	0.957	0	1	BCAF	
CCCOC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	29411543	NTZUGGMOGMTBFK-KDXUFGMBSA-N	228.244	0.818	0	1	BCAF	
CS(=O)(=O)C1=CC=C[C@@H](C(=O)O)C1	26259511	KRPHKYHXDICOND-ZCFIWIBFSA-N	202.231	0.576	0	1	BCAF	
O=C(O)[C@@H](O)Cc1c[nH]c2ccc(O)cc12	3651521	UFDRBNQJYZJRJV-JTQLQIEISA-N	221.212	0.862	0	1	BCAF	biogenic
CC(C)CCC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO	5759046	MZARLLPKPUWXEX-MXWKQRLJSA-N	230.304	0.955	0	1	BCAF	in-vitro
CNC(=O)c1[nH]c2cccc3c2c1CCNC3=O	13491963	OUPIWCNVMBULGK-UHFFFAOYSA-N	243.266	0.813	0	1	BCAF	
COc1ccc(C(=O)C[C@@H](O)C(=O)O)cc1	26733022	KGGBJTHSCVDSIK-SNVBAGLBSA-N	224.212	0.714	0	1	BCAF	
NC(=O)[C@H](N)Cc1c[nH]c2ccc(F)cc12	59206603	AUPFIPWHFGWJCT-SECBINFHSA-N	221.235	0.662	0	1	BCAF	
C[C@H]1COCn2nncc2CC[C@H](C)C(=O)N1	95663692	AOEDGXBOPPOWDE-IUCAKERBSA-N	238.291	0.339	0	1	BCAF	
C[C@H]1C[C@@H](CN2CCCN/C2=C\[N+](=O)[O-])CO1	103292000	OTRBCIZNKLIWFO-FUYRDSRRSA-N	241.291	0.782	0	1	BCAF	
Nc1ncc(-c2nc3cc(F)cnc3[nH]2)c(O)n1	587253864	RNDIXLIDLYLEHC-UHFFFAOYSA-N	246.205	0.842	0	1	BCAF	
CCOC(=O)[C@H](NOC)C(=O)C(F)(F)F	957611481	UYFCQMIFAYFJKR-SCSAIBSYSA-N	229.154	0.201	0	1	BCAF	
O=C(/C=C(\O)C(=O)O)NCc1cccc(F)c1	101114678	UZKRXUFIQGPJHA-UITAMQMPSA-N	239.202	0.968	0	1	BCAF	
Nc1ccncc1CCP(=O)(O)O	38523902	XGYRDMPHJXOGDZ-UHFFFAOYSA-N	202.150	0.384	0	1	BCAF	
O=C(c1ccncc1)N1C[C@@H]2CN[C@@H](C2)C1	95576495	SXXVFTHHNPFWFL-ONGXEEELSA-N	217.272	0.516	0	1	BCAF	
NC(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1	587255445	PDCTWJYJHSHWPE-UHFFFAOYSA-N	244.298	0.942	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cnncc2[nH]1	586927720	VTTTUEKJKPUILA-NSCUHMNNSA-N	224.245	0.368	0	1	BCAF	
COC(=O)[C@H]1C[N@]1CC(=O)OCc1ccccc1	1857546874	PCIUUICNOBVGMX-BXUZGUMPSA-N	249.266	0.587	0	1	BCAF	
COCC[C@H]1CN(c2ccc(O)cc2)NC1=O	13821679	FWYBLFKATYULQX-VIFPVBQESA-N	236.271	0.896	0	1	BCAF	
C[C@@H](O)[C@@H](O)CCc1cccc(O)c1C=O	2356329300	AVCULLXNARTUHA-KCJUWKMLSA-N	224.256	0.879	0	1	BCAF	
Cc1cn([C@@H]2C=C(CO)CS2)c(=O)[nH]c1=O	27870508	HBMCKEAJMLDEKW-QMMMGPOBSA-N	240.284	0.009	0	1	BCAF	
COC(=O)[C@H](O)/C=C(\C)[C@H]1CC(=O)OC1(C)C	238784518	IRUXDHBVSOQBPN-LKJMDQPVSA-N	242.271	0.808	0	1	BCAF	
O=C(/C=C/c1ccccc1)NC[C@@H](O)CCO	238745244	ATZHDBJCZRXKLC-SYTKJHMZSA-N	235.283	0.559	0	1	BCAF	
Cn1nccc1-c1ccc2c(O)nc(O)nc2n1	587558353	RAXDWPLTHZTHNB-UHFFFAOYSA-N	243.226	0.837	0	1	BCAF	
Nc1c2ncnc-2ncn1/C=C1\C[C@H]1CO	102407495	CLBCBJLMNIVBFS-NZDKBLAQSA-N	217.232	0.213	0	1	BCAF	
CN1CCc2c([n+](=O)c3ccccc3n2O)C1=O	27997717	KTZQHAKJEXUUAE-UHFFFAOYSA-N	246.246	0.421	0	1	BCAF	
Nc1coc(C(=O)N2C[C@H]3CNC[C@@H]3C2)c1	141989404	YMTSIWYNURBYAS-HTQZYQBOSA-N	221.260	0.153	0	1	BCAF	
C[C@H](Cc1nc2cnncc2[nH]1)N(C)C	587192523	VDPLKRMKTMELDP-SSDOTTSWSA-N	205.265	0.846	0	1	BCAF	
Nc1ccnc2[nH]c([C@H]3CSCC(=O)N3)nc12	587043993	XBQBYFNSOUGXAA-ZCFIWIBFSA-N	249.299	0.444	0	1	BCAF	
CCCC[C@]1(O)OC(=O)C2=C1CC[C@@H](O)[C@@H]2O	13380592	ZZFPYEQIYOWDGH-QRTLGDNMSA-N	242.271	0.234	0	1	BCAF	biogenic,in-vitro
O=C(O)[C@@H](C[C@@H]1CCNC1)c1cnc[nH]1	26249070	INVOTOQAZAYERD-YUMQZZPRSA-N	209.249	0.578	0	1	BCAF	
CCC(=O)OCOC(=O)C1=CCNCC1	26740560	QFPHZWKUUXPCHL-UHFFFAOYSA-N	213.233	0.360	0	1	BCAF	
CC[C@@H]1C(=O)N(C)[C@@H]2SC=CN2C1=O	28259292	FCBUPWUCIKONGW-MUWHJKNJSA-N	212.274	0.815	0	1	BCAF	
N[C@@H](COP(=O)(O)O)[C@@H](O)c1ccccc1	28362257	HMSZRFPJRCAHOG-IUCAKERBSA-N	247.187	0.157	0	1	BCAF	
CC(C)C[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)O	69487368	RXEZGYNSRRXKTR-NKWVEPMBSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CSC1=N/C(=C/c2ccc(O)nc2)C(=O)N1	474610082	ZZIYELIISHHBGI-QPJJXVBHSA-N	235.268	0.977	0	1	BCAF	
Cc1cc(F)c2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1	586889365	KVRYSDLAKCFVGP-WPRPVWTQSA-N	240.234	0.397	0	1	BCAF	
C=C1Nc2ccccc2C(=O)N1CCN	957725182	UCWCCVNJLXDQLK-UHFFFAOYSA-N	203.245	0.984	0	1	BCAF	
CN(C)C[C@@H]1CN(C)C(=O)c2cccnc2O1	26276620	AMGSWNMQLPCPOH-SECBINFHSA-N	235.287	0.476	0	1	BCAF	
CC(C)C[C@H](CC(=O)O)NC(=O)C[C@@H](C)N	95635630	YVNOSMHDDYFOEO-RKDXNWHRSA-N	230.308	0.729	0	1	BCAF	in-vitro
O=C1C[C@@H](CC(=O)[C@H]2CCCCC2=O)C(=O)N1	100933345	ZJDBFZOBSJODLA-SFYZADRCSA-N	237.255	0.368	0	1	BCAF	
Cc1nnc(C)n1N1C(=O)C(=O)[C@@H]2CCCC=C21	958006930	QDRJOHOVJRYEKW-SECBINFHSA-N	246.270	0.626	0	1	BCAF	
CCC=CCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356380948	WISRVXNPTCBHAD-IYKVGLELSA-N	246.303	0.187	0	1	BCAF	
CCCCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	27098081	NBKWLHXOEANVKP-ZOLYEBIHSA-N	245.363	0.647	0	1	BCAF	
Cc1ncn(-c2nccc3[nH]c(=O)ccc23)n1	27552746	RXYCJAJEWKLWMO-UHFFFAOYSA-N	227.227	0.812	0	1	BCAF	
NC1=NC(=O)C[C@@H](c2ccc(F)cc2)N1	20134733	WDWGKCXMGPQXJD-QMMMGPOBSA-N	207.208	0.701	0	1	BCAF	
NC1=NCN(c2ccc(F)c(Cl)c2)C(N)=N1	28128610	HVSPMWWSBHRICG-UHFFFAOYSA-N	241.657	0.886	0	1	BCAF	
CNc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1	29331875	ODPGJSIBNBRBDT-HTQZYQBOSA-N	249.274	0.538	0	1	BCAF	
C[C@@H]1O[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O	28530188	OYDIWJLZEXIHJY-GDPRMGEGSA-N	249.266	0.586	0	1	BCAF	
COC(=O)N1CCc2s[nH]c(=O)c2CC1	27996701	JWXRIANQAOPUJC-UHFFFAOYSA-N	228.273	0.603	0	1	BCAF	
O=C(O)[C@@H]1C[C@H]2C[C@@](C(=O)O)(C=C[C@@H]2O)C1	196681138	UOORZYWAOXATAL-PJFCORBGSA-N	226.228	0.489	0	1	BCAF	
C/C=C1\NNC(=O)C(C(N)=S)=C1CC	957877271	FUUDGKMMEQXWCZ-XQRVVYSFSA-N	211.290	0.517	0	1	BCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@H]1C	11677396	SPKNARKFCOPTSY-ZGDSCGAWSA-N	212.201	0.187	0	1	BCAF	
Clc1cc(N2C[C@@H]3C[C@@H]2CN3)ncn1	101110065	BIWZTDZVOSCHFX-NKWVEPMBSA-N	210.668	0.681	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@H](OCc2cccnc2)N1	27561888	SJOIWVDGYXOEFD-JTQLQIEISA-N	244.258	0.570	0	1	BCAF	
CC(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O	98207998	PUJHJAZUGUEBOU-VGMNWLOBSA-N	203.282	0.832	0	1	BCAF	in-vitro
Nc1ccnc2[nH]c(C[C@@H]3COCCO3)nc12	586910151	MMKMZMBSFCSTLT-SSDOTTSWSA-N	234.259	0.498	0	1	BCAF	
COC(=O)C1=C(C)C[C@@H](O)[C@@H]1CCO	1857571650	PSWSSFDUZYCUIL-JGVFFNPUSA-N	200.234	0.239	0	1	BCAF	
COc1cncc([C@@H]2CN3CC[C@@H]2C3)n1	13887383	ZDDPFMBZPFHRDP-RKDXNWHRSA-N	205.261	0.904	0	1	BCAF	
COC(=O)[C@H]1CN1CC(=O)OCc1ccccc1	28530197	PCIUUICNOBVGMX-YNODCEANSA-N	249.266	0.587	0	1	BCAF	
O=C(CCc1ccc(O)cc1)OC[C@@H](O)CO	85530892	SIWSTFPNTHPGPV-NSHDSACASA-N	240.255	0.221	0	1	BCAF	biogenic,in-vitro
C[C@@H]1COCc2cn(nn2)CCCC(=O)N1	95662657	OLSZDZWQGOIPRP-MRVPVSSYSA-N	224.264	0.093	0	1	BCAF	
COC(=O)/C=C/COC[C@H]1[C@H]2C(=O)CC[C@@H]21	102945929	VLNKEZYMKJSLPJ-LUHKDLBESA-N	224.256	0.957	0	1	BCAF	
COC1(OC)C(/C(N)=C\O)=NC(C)(C)N1O	102954603	GRSYDNXGIOVXFM-AATRIKPKSA-N	231.252	0.173	0	1	BCAF	
CC1=CN([C@H]2C[C@H]3OCC[C@H]3O2)CNC1=O	306120521	DUAIOAOZPLZDCD-OPRDCNLKSA-N	224.260	0.183	0	1	BCAF	
COC(=O)c1ccc2nc(CCO)[nH]c2n1	586894696	RDVFTOSINSDDMA-UHFFFAOYSA-N	221.216	0.279	0	1	BCAF	
O=C1COc2cc3[nH]c(CCO)nc3cc2N1	586894793	VCEFSJCNDSWRAV-UHFFFAOYSA-N	233.227	0.429	0	1	BCAF	
CCN1CC2=C(C1=O)[C@H](c1ccoc1)NC(=O)N2	653745161	VVSKCUGDSKZIKV-JTQLQIEISA-N	247.254	0.750	0	1	BCAF	
CCOC(=O)[C@@]1(C(F)(F)F)N=C(NC)O1	2482757	FOCZKBWSSQNRCZ-ZCFIWIBFSA-N	226.154	0.414	0	1	BCAF	
CC1=NC2=Nc3nc(C)cc[n+]3CN2C=C1	6522262	MUGSNUXTXMYBCB-UHFFFAOYSA-N	214.252	0.926	0	1	BCAF	
COCCn1c(C)c(C)c2c(=O)oc(=O)[nH]c21	28013249	IZIVPKDPKQOMRE-UHFFFAOYSA-N	238.243	0.546	0	1	BCAF	
COC(=O)C1=C[C@H](O)[C@@H](OC(C)=O)CC1	2356658643	ZEQHTIZCTRWTEP-IUCAKERBSA-N	214.217	0.172	0	1	BCAF	
C[C@H](N)COCCO[C@@H](C)COC[C@H](C)N	263614689	RDSVPKGMYHANML-DCAQKATOSA-N	234.340	0.119	0	1	BCAF	in-vitro
CC(C)OC(=O)/C=C/C(=O)O/C=C/[N+](=O)[O-]	5963031	LMPCJDISZUPNJW-VNKDHWASSA-N	229.188	0.785	0	1	BCAF	
C[C@@]1(O)Cc2cc(O)c(=O)cc(O)c2CO1	14695981	JKLMRPSQVILGMY-NSHDSACASA-N	224.212	0.239	0	1	BCAF	
C[C@@H](NC[C@H]1NC[C@@H](O)[C@@H]1O)c1ccccc1	26502834	WMPOZDRIYMQHEX-OJAKKHQRSA-N	236.315	0.031	0	1	BCAF	
C[C@H]1[C@H](c2cccc(O)c2)[C@]1(N)C(=O)O	29215559	DSHSYRJOPQVLHN-OIVXANJASA-N	207.229	0.908	0	1	BCAF	
CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CNC(=N)N12	96915256	HTHPXYZWUCIUIR-HLTSFMKQSA-N	223.276	0.634	0	1	BCAF	
CCCCNC(=O)/C=C/[C@@H]1C[C@H](O)[C@H](O)C1	101712333	SZARSGGCFTUATO-FPRWLDOESA-N	227.304	0.591	0	1	BCAF	
CC(=N)NCc1cccc(CNC(=O)CCN)c1	474608441	LWEWOYBEYYWCIS-UHFFFAOYSA-N	248.330	0.738	0	1	BCAF	
C=C1NS(=O)(=O)NC(C)=C1CCC(=O)O	957936813	AVIPRLGFIGCRRP-UHFFFAOYSA-N	232.261	0.077	0	1	BCAF	
COC(=O)[C@@H]1Cn2c(cc3ccccc32)C(=O)N1	1772604050	BTJREHVJCZVSBY-VIFPVBQESA-N	244.250	0.926	0	1	BCAF	
COC(=CC(=O)O)[C@@H]1CO[C@H](OC)[C@H]1C	2356478814	UCBPFDCJZXYAMS-PJKMHFRUSA-N	216.233	0.856	0	1	BCAF	
COC1=CC(=O)O[C@H]([C@@H](O)CC[C@@H](C)O)C1	2356523188	JNGSJLQFQBDUEC-JEZHCXPESA-N	230.260	0.354	0	1	BCAF	
CC=Cc1oc(=O)c(CO)c(OC)c1C=O	2356536199	GWOSIAKMGPKVAC-UHFFFAOYSA-N	224.212	0.986	0	1	BCAF	
O=C1N=c2ccccc2=C1C1=C(NO)CCCC1	104036063	ZIJDMKNNMOCYEF-UHFFFAOYSA-N	242.278	0.804	0	3	BCAF	
CNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2	5148551	IBFOADSHQKXFOT-MRVPVSSYSA-N	207.277	0.754	0	1	BCAF	
C[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1	26717347	VJSUBZFYLAFHJO-QMMMGPOBSA-N	247.254	0.869	0	1	BCAF	
Nc1n[n+](=O)c2ccc(C(F)(F)F)cc2n1O	34543164	FPUFTZXHAWNTEC-UHFFFAOYSA-N	247.156	0.789	0	1	BCAF	
COc1ccc2c(c1)[C@@]1(O)CCN(C(C)=O)[C@@H]1N2	95626170	VADOSKJWFKUPQF-STQMWFEESA-N	248.282	0.887	0	1	BCAF	in-man
COC(=O)CCCCCC(=O)[C@H](N)[C@@H](C)O	103178338	FGAOEGVDLPOYCD-LDYMZIIASA-N	231.292	0.387	0	1	BCAF	
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1C[C@H](O)CCN31	238756124	XBTUEUZQDYSZCE-UZWSLXQKSA-N	233.267	0.376	0	1	BCAF	
C[C@@H](Cn1[nH]c(=O)c(O)nc1=O)c1ccccc1	473112228	BLWJZMKRMUBKMG-QMMMGPOBSA-N	247.254	0.441	0	1	BCAF	
O=C(O)c1ccc(OC[C@@H](O)CCO)cc1	2356513046	PHFKAOOIRVZKGJ-VIFPVBQESA-N	226.228	0.507	0	1	BCAF	
CCCN1[CH]NC2=C1CN(C)[C@@H](C(=O)OC)C2	2356840111	FUAYDLSOKVBMRW-SNVBAGLBSA-N	238.311	0.510	0	1	BCAF	
CCCN1CCCC[C@H](NC(C)=O)C1=O	199261952	ZHUDKIDJSUEPKQ-JTQLQIEISA-N	212.293	0.914	0	3	BCAF	
Nc1nc2c(ncn2[C@@H]2CC[C@@H](CO)C2)c(=O)[nH]1	1612900	PMPFSQREEWMOPZ-RNFRBKRXSA-N	249.274	0.035	0	1	BCAF	
NC(=O)c1cccc2c1C(=O)N([C@@H]1CCNC1)C2	45367147	JQZSJDHTHHCKLG-SECBINFHSA-N	245.282	0.103	0	1	BCAF	
NC(=O)c1ccccc1Oc1ccc(=O)[nH]n1	103209697	ZXTBYGRNPOWTIY-UHFFFAOYSA-N	231.211	0.661	0	1	BCAF	
CCCC(=O)COc1ccc2c(c1)B(O)OC2	195362463	ZJBWYYRYUGZWBT-UHFFFAOYSA-N	234.060	0.652	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2cnnc(O)c2[nH]1	587123932	LLPZAAQXIIEGNY-UCORVYFPSA-N	211.200	0.416	0	1	BCAF	
CC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1	1857621065	ZXSBONAUMAKAHB-UHFFFAOYSA-N	249.322	0.354	0	1	BCAF	
O=c1c2c(nc(O)n1O)S[C@H]1CCC[C@@H]21	1857633103	HRMQTAAOXHNQAX-UHNVWZDZSA-N	226.257	0.928	0	1	BCAF	
CS[C@H]1NC(=O)[C@](C)(SC)N(C)C1=O	2356442968	WCPLIKLNRAJXLF-XRGYYRRGSA-N	234.346	0.343	0	1	BCAF	
C1=NC2=NC=N[C@@H]2C(NCc2ccco2)=N1	6536738	AXUWBWDLAWSZPB-MRVPVSSYSA-N	215.216	0.619	0	1	BCAF	biogenic
CCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO	27110148	JJLHBMQOZKUGID-BDAKNGLRSA-N	230.260	0.786	0	1	BCAF	
C[C@H]1O[C@H](n2cnc3c(N)nccc32)C[C@@H]1O	29215962	QNALDDKSDOJILC-YEPSODPASA-N	234.259	0.682	0	1	BCAF	
CCNC(=O)CCc1nc2cnnc(O)c2[nH]1	587231638	ZEASHBYPIJLMMG-UHFFFAOYSA-N	235.247	0.127	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2cnncc2[nH]1	587259340	JLNYJTIIUBDHEM-LURJTMIESA-N	235.247	0.306	0	1	BCAF	
O=C1O[C@H](CO)Cc2c(O)ccc(O)c21	2356805766	ZWUDMMSALBLKBH-YFKPBYRVSA-N	210.185	0.172	0	1	BCAF	
COc1ccc2c(c1)N(C)C(=O)[C@]2(O)CC(C)=O	2356809893	ATYFEMXIDJHYMB-ZDUSSCGKSA-N	249.266	0.838	0	1	BCAF	
Cc1cc(O)n2nc(NC(=O)C3CC3)nc2n1	18221946	YFBJHHCHDXKYSI-UHFFFAOYSA-N	233.231	0.487	0	1	BCAF	
COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O	96908045	ARGOOWZEEGWQMW-SNVBAGLBSA-N	232.283	0.665	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	169343359	WNZRZDOZYWFTOC-ANZWQOBJSA-N	225.244	0.311	0	1	BCAF	
C=C(NC(C)=O)c1nc2cnnc(O)c2[nH]1	587204621	XXBBGVFVOKMYOV-UHFFFAOYSA-N	219.204	0.165	0	1	BCAF	
C[C@@H]1CN(C(=O)C[C@H](N)N=O)[C@H](C)CO1	957691069	FUBYZJPWFGWRGI-BWZBUEFSSA-N	215.253	0.064	0	1	BCAF	
COC(=O)COn1c(C)nc2ccccc2c1=O	469399	CRESNMLXGHHSIZ-UHFFFAOYSA-N	248.238	0.307	0	1	BCAF	
O=c1cc(NNc2cccc(F)c2)[nH]c(=O)[nH]1	1646787	QOYJEQNZSPVDEP-UHFFFAOYSA-N	236.206	0.641	0	1	BCAF	
COC(=O)[C@@H]1CC2=C(CN1C)N(C(C)C)[CH]N2	2356309551	QVOUHNOESKPDLP-JTQLQIEISA-N	238.311	0.508	0	1	BCAF	
C[C@@H]1CCC[C@H](O)C=C[C@H](O)C=CC(=O)O1	2356681852	HUZUQWCSNJQLCI-VWYCJHECSA-N	226.272	0.936	0	1	BCAF	
CN(C)CCOCCOC(=S)S	96908193	ALWBROYMXFALKR-UHFFFAOYSA-N	209.336	0.796	0	1	BCAF	
C[C@@H]1C/C=C\[C@H](O)C/C=C/[C@@H](O)CC(=O)O1	238786890	WIRADFMHKYOZSJ-BMWFQRNTSA-N	226.272	0.936	0	1	BCAF	
COC(=O)[C@@H](O)/C=C(\C)[C@H]1CC(=O)OC1(C)C	238787960	IRUXDHBVSOQBPN-FQDVODHFSA-N	242.271	0.808	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(F)c(F)c2[nH]1	586887583	FXVVGZOQNYNYGL-RCOVLWMOSA-N	244.197	0.228	0	1	BCAF	
NC(=O)N(O)C[C@H]1COc2ccccc2O1	13740100	BJZNTAFUSGPYSB-ZETCQYMHSA-N	224.216	0.596	0	1	BCAF	
Cc1cnc2c(N3CCNCC3)nccn12	11422383	NRGPUCYLMGPMIU-UHFFFAOYSA-N	217.276	0.447	0	1	BCAF	
CO[n+]1ccccc1[C@H](C)C1OCCO1	26261118	DLBJHQGRNVJXOP-VIFPVBQESA-N	210.253	0.509	0	1	BCAF	
CCCC[C@H]1OC(=O)C2=C1CC[C@H](O)[C@H]2O	34181841	AXRIHSJZHOTGAE-IQJOONFLSA-N	226.272	0.914	0	1	BCAF	
C[C@]1(CS(=O)(=O)O)COC(=O)N1Cl	68206578	VSECHTCQTFNRNW-RXMQYKEDSA-N	229.641	0.239	0	1	BCAF	
COc1ccc(C2=C(N)C(=O)OC2)c(N)c1	957759747	NLSFHSLHSRXLFA-UHFFFAOYSA-N	220.228	0.504	0	1	BCAF	
C/C=C/CCC[C@H](NCC(=O)O)C(=O)O	1561528232	TXWVUJLZINCLCH-SGJFDWMWSA-N	215.249	0.860	0	1	BCAF	
CN(C1=NCCN1)c1ccc2c(c1)OCCO2	29417091	VSEIJSADDBOANG-UHFFFAOYSA-N	233.271	0.853	0	1	BCAF	
O=C(O)C=CCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	2356758883	NZERRTYPTPRCIR-BKPPORCPSA-N	242.300	0.573	0	1	BCAF	
Nc1coc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1	142052030	WYQZCYKTGAIARY-DTORHVGOSA-N	235.287	0.543	0	1	BCAF	
CN1C(=O)c2c(F)cc([N+](=O)[O-])cc2[S@]1=O	299884125	SNRGISSYOFPOJX-MRXNPFEDSA-N	244.203	0.842	0	1	BCAF	
CNCC(=O)N[C@@H](CC(C)C)C(C)=O	167678377	CJLHIHMQNZZPSH-VIFPVBQESA-N	200.282	0.326	0	1	BCAF	
COc1ccc(-n2c(O)nn(C(C)=O)c2=O)cc1	1651198	CDWQLPKZMZGOMK-UHFFFAOYSA-N	249.226	0.408	0	1	BCAF	
CC[C@H](C)NC(=O)Cn1ncn2cccc2c1=O	6799479	WHAXNNAAWGEFJY-VIFPVBQESA-N	248.286	0.411	0	1	BCAF	
C/C=C/CC[C@H](O)CC(=O)NCC(=O)O	1561528222	PGQUGVFODSMRRP-SGJFDWMWSA-N	215.249	0.295	0	1	BCAF	
COc1c2c(cc(O)c1C(C)=O)O[C@@H](O)C2	1772594005	AQIXSGCJNXCNBD-SECBINFHSA-N	224.212	0.857	0	1	BCAF	
C[C@@H](O)[C@H]1CN=C(N)N1CC1CCCCC1	12726839	RUVCIYWLETZVRL-MWLCHTKSSA-N	225.336	0.946	0	3	BCAF	
CN(C)c1ccc(C[C@H]2CN=C(N)N=C2N)cc1	13757757	HONYKVXTQQSIJZ-JTQLQIEISA-N	245.330	0.597	0	1	BCAF	
Nc1nc(=O)[nH]c2c1cnn2[C@H]1CCCCO1	6499799	VKUINRZQHQNXSQ-SSDOTTSWSA-N	235.247	0.401	0	1	BCAF	
CCN1C(=O)[C@@H](C)C(=O)N2N=CS[C@@H]12	28767601	XBNJQXHPCYHVNB-XRGYYRRGSA-N	213.262	0.287	0	1	BCAF	
COC(=O)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21	587559476	ITSVXZRHZALRSB-RXMQYKEDSA-N	247.210	0.249	0	1	BCAF	
C[C@H]1Cc2[nH]c(=O)c(=O)cc(O)c2C[C@H]1C	13605950	OMKQPWYZQMJAGE-RQJHMYQMSA-N	221.256	0.812	0	1	BCAF	
NC(=O)Nc1c(C(N)=O)sc2ncccc12	13686800	OQWFOJNFBGXMJN-UHFFFAOYSA-N	236.256	0.886	0	1	BCAF	
COc1cc(O)c(C(=O)CCO)cc1OC	238771124	YBLJMFGWUGQHDR-UHFFFAOYSA-N	226.228	0.975	0	1	BCAF	
OC1(c2nc3ncc[nH]c-3n2)CCOCC1	586914051	SLACJUWWHKBAPJ-UHFFFAOYSA-N	220.232	0.303	0	1	BCAF	
O=C1N=C/C(=C\NNc2ccccc2)C(=O)N1	5607232	KYSVZDBLBOPIBP-BQYQJAHWSA-N	230.227	0.808	0	3	BCAF	
CCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	27098102	NBKWLHXOEANVKP-YYHQMBLXSA-N	245.363	0.647	0	1	BCAF	
COC(=O)C1=C[C@H](O)[C@H](OC(C)=O)CC1	2356658642	ZEQHTIZCTRWTEP-DTWKUNHWSA-N	214.217	0.172	0	1	BCAF	
CN/C(=C/[N+](=O)[O-])NCCCn1ccnc1	45284439	DEWXWZFDJZDCTP-CLFYSBASSA-N	225.252	0.158	0	1	BCAF	
CC(C)[C@@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@H](C)O1	199202259	GVMJRCZAGKRHLR-XPUUQOCRSA-N	224.260	0.722	0	3	BCAF	
O=c1n(-c2cccc(F)c2)cc2nc(O)[nH]n12	1857597009	FAFBWGWMNPOOJY-UHFFFAOYSA-N	234.190	0.658	0	1	BCAF	
C[C@@H](CN)CNCCCCNC[C@H](C)CN	1857602442	PMVOXPLLFQZKIE-TXEJJXNPSA-N	230.400	0.135	0	1	BCAF	
CC1(C)[C@@H]2CC(=O)O[C@]2(CO)C=C[C@H]1O	14588048	LXPGLWRCFAPCPH-RNSXUZJQSA-N	212.245	0.238	0	1	BCAF	biogenic,in-vitro
C[C@@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1	169295466	ZVAJFORRABLTFP-PPJAJKPTSA-N	249.266	0.658	0	1	BCAF	
C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@@]1=O	13683894	FXAMBWMILDAFOW-MRCNFZFLSA-N	203.307	0.574	0	1	BCAF	
Cc1nnc2c([n+]1[O-])C(C)(C)OC2(C)C	27554023	DXECBWJCRPHIMI-UHFFFAOYSA-N	209.249	0.919	0	1	BCAF	
CC1(C)OC(=O)N[C@@H]1CCC[C@H](N)C(=O)O	95068036	MEKGUASWHQBBOS-NKWVEPMBSA-N	230.264	0.456	0	1	BCAF	
O=C(c1ccncc1)N1C[C@@H]2CN[C@H](C2)C1	101570255	SXXVFTHHNPFWFL-GXSJLCMTSA-N	217.272	0.516	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cnccn3)nc2n1	587555654	QVPYJQHXHNSZNU-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CN=C=S)CC1=O	114096047	AODIMRJCLWXUFM-SFYZADRCSA-N	241.316	0.202	0	1	BCAF	
O=C1CCC(c2ccc(-n3cnnc3)cc2)=NN1	29212773	FAZBWSPQQJYSJM-UHFFFAOYSA-N	241.254	0.881	0	1	BCAF	
CCCCc1cc(=O)oc2nc(O)[nH]c(=O)c12	34605539	HJPYUWOIOYQZJD-UHFFFAOYSA-N	236.227	0.925	0	1	BCAF	
CN1C[C@@H](CO)C[C@@H](c2cccc(=O)[nH]2)C1	85510849	CUHBAHMWNDOHGZ-VHSXEESVSA-N	222.288	0.403	0	1	BCAF	biogenic,in-vitro
C[C@@H](Cc1nc2cc(N)ncc2[nH]1)N(C)C	587191360	LLBSICMDJPGZTA-ZETCQYMHSA-N	219.292	1.033	0	1	BCAF	
C=C1C=C(C)N2C(=N1)NN=C2SCC(=O)O	957856791	BYTICNZVYWLWAR-UHFFFAOYSA-N	238.272	0.768	0	1	BCAF	
COc1ccc2c(c1O)C(=O)[C@](C)(O)OC2	14814576	NJMLRQVWOPGDSK-LLVKDONJSA-N	224.212	0.822	0	1	BCAF	
O=C1CCCN1[C@H]1CC(CN2CCCC2)=NO1	36427434	XHVBOXISNREGDV-GFCCVEGCSA-N	237.303	0.807	0	1	BCAF	
CC/C=C1\OC(=O)C2=C1C=C[C@H](O)[C@@H]2O	40430750	FZLIWDKLKWDLAD-LXWIBZTASA-N	208.213	0.425	0	1	BCAF	
C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(C)CCOCC1	148874458	MSUJOTFWHIXOIG-JGVFFNPUSA-N	243.259	0.596	0	1	BCAF	
CC1(C)OC(=O)C[C@@H]1c1nc2c(O)ncnc2[nH]1	586906471	DNIGZPHIMRRLOI-RXMQYKEDSA-N	248.242	0.868	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)O	13649102	WNZRZDOZYWFTOC-XDQCBXAXSA-N	225.244	0.311	0	1	BCAF	
CN1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c23)C1	13743332	LETZOEYFMVLAIR-UHFFFAOYSA-N	231.255	0.204	0	1	BCAF	
CN1CC[C@@]2(NC(=O)NC2=O)c2ccccc21	26492117	UTZSUGAXSPSXPA-GFCCVEGCSA-N	231.255	0.561	0	1	BCAF	
COC(=O)[C@H](CCSC)N1C[C@H]1C(=O)OC	28564406	ZIPXNNMYQJPRQH-KHSUWTBESA-N	247.316	0.138	0	1	BCAF	
CN(C)CC[C@@H]1CN(C)C(=O)c2cccnc2O1	26278362	OHGAIBSIEJHPIF-SNVBAGLBSA-N	249.314	0.866	0	1	BCAF	
CCC=CC=C(CO)[C@H](O)[C@H]1CC[C@H](CO)O1	2356834839	KFBPVJSAIYMEDN-UPJWGTAASA-N	242.315	0.772	0	1	BCAF	
CCOC(=O)CC(=O)c1nccn1CCOC	84670070	UHHBRGBCNUZAFO-UHFFFAOYSA-N	240.259	0.665	0	1	BCAF	
N[C@@]1(c2nc3cc4c(cc3[nH]2)OCO4)CCOC1	587248315	MKDTYMNFCXIGDC-LBPRGKRZSA-N	247.254	0.866	0	1	BCAF	
C=C1NC(=O)C2=C1O[C@H](C=CC=CC)[C@H](O)[C@H]2O	2356421077	YLNPAYTZVSONSH-MIMYLULJSA-N	249.266	0.137	0	1	BCAF	
C[C@@H](Nc1ccc(P(=O)(O)O)cc1)C(=O)O	65731257	LPUGVABXBRTZLJ-ZCFIWIBFSA-N	245.171	0.375	0	1	BCAF	in-vitro
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(CO)cc2[nH]1	587234620	HIOJDWSIHLCTQW-RKDXNWHRSA-N	245.282	0.905	0	1	BCAF	
Cc1cc(F)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1	586889362	KVRYSDLAKCFVGP-PSASIEDQSA-N	240.234	0.397	0	1	BCAF	
CC(=O)N1C(=O)NC(=O)[C@@]1(C)c1ccco1	5179331	IIVIMVJGBKYBGD-SNVBAGLBSA-N	222.200	0.593	0	1	BCAF	
Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(N)=O	169702822	PVQMEVRMZBBUNY-UHFFFAOYSA-N	246.270	0.642	0	1	BCAF	
C[C@@H]1CSc2nc3[nH]nnc3c(=O)n21	13678092	WBHQTBNEJTXXLN-GSVOUGTGSA-N	209.234	0.181	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CO)[C@H]2O1	26288060	OLRTWZSGWWLUPJ-SSDLBLMSSA-N	241.243	0.136	0	1	BCAF	
Cc1cc(CN2CCN/C2=C\[N+](=O)[O-])on1	103284131	DITLWLXENULZBZ-RMKNXTFCSA-N	224.220	0.464	0	1	BCAF	
C=CC(=O)N[C@@H]1CCCCN(CC)C1=O	199719555	MUXYXRBCDLYRJM-SECBINFHSA-N	210.277	0.690	0	3	BCAF	
c1ccc([C@H]2CNCCNCCNCCN2)cc1	29126370	BDGODZSIIUFSSF-CQSZACIVSA-N	248.374	0.100	0	1	BCAF	
CC=C(CO)C(CC(=O)OC)CC(=O)OC	2356691989	DWGRKRAQEDSHBP-UHFFFAOYSA-N	230.260	0.667	0	1	BCAF	
CN(C)c1nc(O)c2c(n1)N(C)CN2C	2356787289	UMTVZFRPWXBUBE-UHFFFAOYSA-N	209.253	0.092	0	1	BCAF	
CCN1CNS(=O)(=O)c2cc(C)cnc21	40846684	OXDMXGKVFGLIHS-UHFFFAOYSA-N	227.289	0.466	0	1	BCAF	
O=c1[nH]c(N2CCC2)c(Br)c(=O)[nH]1	14972625	QZZGLNTXJCNQTI-UHFFFAOYSA-N	246.064	0.036	0	1	BCAF	
O=c1[nH]c(NC2CC2)c(Br)c(=O)[nH]1	14972637	DSQFEYRZKLNHPX-UHFFFAOYSA-N	246.064	0.400	0	1	BCAF	in-vivo
OCCCNCc1c[nH]c2c(O)ncnc12	40421314	MUFJUYIJQHSIBI-UHFFFAOYSA-N	222.248	0.136	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@@H](N)[C@H](C)O)=C(O)O	100388256	IRSAEHXOPPXTPF-VQVTYTSYSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
O[C@H]1[C@H](NCc2ccccc2)C[C@@H]2CO[C@@H]1[C@@H]2O	103031073	JXDVYASNYBHAGA-XGFWRYKXSA-N	249.310	0.285	0	1	BCAF	
CN(C)c1nc(N)n2nc(-c3ccco3)nc2n1	34731391	NKEUCELRWWKAGP-UHFFFAOYSA-N	245.246	0.428	0	1	BCAF	
C[C@@H]1N=C(N)N=C(N)N1OCc1ccccc1	45228971	WWTNGMCEVXYMLA-MRVPVSSYSA-N	233.275	0.409	0	1	BCAF	
NC(=O)c1ccc2nc(COCC(=O)O)[nH]c2c1	587563139	MQKQWRCXOIMXHN-UHFFFAOYSA-N	249.226	0.263	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2ccnc(O)c2[nH]1	586892133	SYRDZNYPKJNVHD-YFKPBYRVSA-N	237.215	0.042	0	1	BCAF	
O=C(O)/C=C1\NN(CCO)C(=O)c2ccccc21	957698190	FGLRVTPCWIPVEV-YFHOEESVSA-N	248.238	0.065	0	1	BCAF	
C/C=C(/C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12	14455364	FOWFFDPFIJUTGG-FZJWOPFUSA-N	239.315	0.951	0	1	BCAF	
COC(=O)[C@@H]1C/C(=C/N(C)C)C(=S)N1	1653524	SEOGUMAXOKMHEU-RBSILHGTSA-N	214.290	0.294	0	1	BCAF	
CCn1c(=O)cc(N2CCC(C)CC2)[nH]c1=O	4033797	UXESHFIWHSGPGV-UHFFFAOYSA-N	237.303	0.793	0	1	BCAF	
NCCCCNCCCCNCCCN	13437830	BKISDFRMYYNEKU-UHFFFAOYSA-N	216.373	0.034	0	1	BCAF	
CN(C)c1n[n+](=O)c2cc3c(cc2n1O)CCC3	95573108	FPIDCQPKAVAJEB-UHFFFAOYSA-N	247.278	0.743	0	1	BCAF	
C[C@@H]1C[C@@H](O)N(CCN2CCCC2)C(=S)N1	103200673	SZDLUXOKTJTNCV-NXEZZACHSA-N	243.376	0.369	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2cc(F)cnc2[nH]1	586887043	DCCBMSUDVGWRMI-LURJTMIESA-N	239.206	0.475	0	1	BCAF	
CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)OCC	26567057	XMTANUFQUTUZGE-YNFQOJQRSA-N	242.271	0.906	0	1	BCAF	
CC1=CN2[C@H]3CC[C@@H](CO[C@@H]2NC1=O)O3	29557668	HXUJNQZSSBTBRV-QXFUBDJGSA-N	210.233	0.141	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O1	261145076	NSMUZJFVLPCEBO-OGBGREFGSA-N	242.319	0.261	0	1	BCAF	
CSC1=S=S=C(SC)C1=O	377845684	AMSLVAGKYMPJGI-UHFFFAOYSA-N	210.370	0.635	0	1	BCAF	
Cn1ccc(-c2ccc3c(O)nc(O)nc3n2)n1	587558478	SGWQCOWCZZVWQZ-UHFFFAOYSA-N	243.226	0.837	0	1	BCAF	
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O)cc21	13460044	BSACCBRVBZORKX-JTQLQIEISA-N	223.184	0.007	0	1	BCAF	endogenous,in-man
CC(C)[C@H](O)C(=O)O[C@H](C(N)=O)C(C)C	2356327434	AFQXBFSUWNVPRZ-YUMQZZPRSA-N	217.265	0.056	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@H](C=CC)[C@H](O)[C@@H]2O	2356405654	ZVRUDYNVKYYNCW-BWVDBABLSA-N	224.212	0.008	0	1	BCAF	
NC(=O)[C@H](N)CCSCCCCC(=O)O	96928958	JLAHMJSYOILVSM-SSDOTTSWSA-N	234.321	0.177	0	1	BCAF	
CO[C@H]1CC[C@@H](OC)[C@@H]2NC(=O)C[C@H](C)[C@@H]12	618011932	CMEAAEUWPVSQDP-NFQPTNBHSA-N	227.304	0.951	0	1	BCAF	
COCC(=O)Cc1ccc2c(O)nc(O)nc2n1	587554177	FATYGQWLEVNMFM-UHFFFAOYSA-N	249.226	0.194	0	1	BCAF	
C/C=C/CCC[C@@H](O)C(=O)NCC(=O)O	1561528171	GTHOEZJKKOHAFW-UFUPEUMYSA-N	215.249	0.295	0	1	BCAF	
Cc1cn(CCN2C(=O)NC(C)(C)C2=O)cn1	1772578560	XDSJSURIHKIHCF-UHFFFAOYSA-N	236.275	0.522	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@@H]1COC[C@H]1C	103291955	RTLFKTIEKKMTAV-AWIPERHVSA-N	215.253	0.154	0	1	BCAF	
C[C@H](Cc1nc2ccnc(N)c2[nH]1)N(C)C	587192258	SQQCTKAHSZYBAP-SSDOTTSWSA-N	219.292	1.033	0	1	BCAF	
N[C@@H](Cn1cnc(C(F)(F)F)cc1=O)N=O	957615173	BFYSBJMDCMGPHG-RXMQYKEDSA-N	236.153	0.313	0	1	BCAF	
O=C1COc2c(N3CCNCC3)ccc(O)c2N1	1772605430	DXAXPAZZEGLINI-UHFFFAOYSA-N	249.270	0.133	0	1	BCAF	
C[C@@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1	13147254	ZVAJFORRABLTFP-HUZBHQLSSA-N	249.266	0.658	0	1	BCAF	
CC[C@]1(C)N(C)C(NC#N)=N[P@@]1(=O)O	6002529	FBBZCSASPHTPSO-SSDOTTSWSA-N	216.181	0.670	0	1	BCAF	
OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1	6524681	GKYNWIQWAXROLY-IONNQARKSA-N	220.232	0.496	0	1	BCAF	
O=C1[C@H]2C[C@@H]3CC[C@@]2(O3)[C@@H]2OCCCN12	102679997	QIZJFSJXVDBGGC-OEIWMXHLSA-N	209.245	0.513	0	1	BCAF	
CCC=CC=C(CO)[C@H](O)[C@H]1CC[C@@H](CO)O1	2356834840	KFBPVJSAIYMEDN-XQQFMLRXSA-N	242.315	0.772	0	1	BCAF	
N[C@@H](CO)C(=O)Nc1ccc(O)c2ccccc12	45259172	LCYTUCZGEDKMSX-JTQLQIEISA-N	246.266	0.804	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cccnc2[nH]1	587236337	UVISMMHYKOSDPR-RNFRBKRXSA-N	216.244	0.807	0	1	BCAF	
CC(=O)S[C@]12CCC=C1C(=O)NC2=O	1772655114	HAVCWJHZTSHRIS-SECBINFHSA-N	211.242	0.382	0	1	BCAF	
CNc1nc(NC)c(N(C)C=O)c(OC)n1	15273905	AYPVLECRVLOFKA-UHFFFAOYSA-N	225.252	0.161	0	1	BCAF	
CCCC1=CC(=C[C@@H](O)[C@H](C)O)OC1=O	2356378042	UBKACRCUIDSXLA-OIBJUYFYSA-N	212.245	0.895	0	1	BCAF	
CC(C)CC(NC(=O)[C@H](N)[C@H](C)O)=C(O)O	100388271	AGRCTOLMFYQEKP-POYBYMJQSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CC(C)[C@@H](NC(=O)NO)C(=O)NC1CCCC1	28115461	FQAXYJCNJPFQEY-SECBINFHSA-N	243.307	0.758	0	1	BCAF	
Nc1ccnc2c1ncn2[C@@H]1CO[C@@H](CO)C1	27107484	DADHZTCWFGAXQP-JGVFFNPUSA-N	234.259	0.336	0	1	BCAF	
CN1C[C@@H]2CN(Cc3cccnc3)CCN2C1=O	2356480628	KKZIINZBCMEJRG-GFCCVEGCSA-N	246.314	0.633	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](n2cccc2)CC1=O	33975813	ZVUSGGRVXFWBMI-ZJUUUORDSA-N	235.287	0.525	0	1	BCAF	
CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	96286029	HSOPYIWJVCVZBS-VSSNEEPJSA-N	231.336	0.400	0	1	BCAF	
OC[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587561800	WHGRRQNKSDFMQA-RXMQYKEDSA-N	219.200	0.068	0	1	BCAF	
COC(=O)[C@H](C)c1ccc2c(O)nc(O)nc2n1	587559585	LBYASDQFCBQXRC-RXMQYKEDSA-N	249.226	0.713	0	1	BCAF	
CCC[C@H]1Nc2ccncc2S(=O)(=O)N1	13555605	MMPUUQGTQPNUGT-VIFPVBQESA-N	227.289	0.912	0	1	BCAF	
CC(=O)[C@H]1C[C@]2(O)[C@@]3(C)CO[C@]2(C)C[C@]1(O)C3	5712866	LDUXISPHWOIQAZ-VEGXAWMVSA-N	240.299	0.647	0	1	BCAF	
CC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O	481119	QKHKXYHDGHIJSH-UHFFFAOYSA-N	224.260	0.785	0	3	BCAF	
CC(=O)NC1=N[C@H](c2ccccc2)CN1	27714968	OMRPSBQAZDZKIO-JTQLQIEISA-N	203.245	0.823	0	1	BCAF	
CC[N+]1=C2SC=NN2C(=O)[C@@H](C)C1=O	100771850	YMINNZLLIBLHEL-YFKPBYRVSA-N	212.254	0.070	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C(=O)O	100871039	WNZRZDOZYWFTOC-OKNNCHMLSA-N	225.244	0.311	0	1	BCAF	
CN1C(=O)[C@@H]2[C@@H](c3ncccc3N2C)N(C)C1=O	29135736	LFUCBZCFKRZWDB-ZJUUUORDSA-N	246.270	0.465	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@H](OCc2ccco2)N1	27561643	HLVHUCGYBMBUCR-VIFPVBQESA-N	233.231	0.768	0	1	BCAF	
CC(=O)[C@H](Oc1ccc2c(c1)B(O)OC2)C(C)C	195379754	SAYMIACEMDSMNS-CYBMUJFWSA-N	248.087	0.897	0	1	BCAF	
O=c1[nH]c(=O)n(CCCF)c2nc(Cl)[nH]c12	143358763	GIWBPKQVBSNOJO-UHFFFAOYSA-N	246.629	0.426	0	1	BCAF	
Cc1cc(C[C@H]2CN=C(N)N=C2N)cc(C)c1O	13757804	CUEOPJOAMXKQSU-JTQLQIEISA-N	246.314	0.853	0	1	BCAF	
Nc1n[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	150568035	VMFWWPKYDPSDGI-UHFFFAOYSA-N	246.148	0.103	0	1	BCAF	
CC(C)(C)C(=O)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2O	5892729	CHIWEWKYIIQJRZ-HXFLIBJXSA-N	230.260	0.103	0	1	BCAF	
COc1ccc(CC2=NCCN2C)cn1	13487905	VTMYCDGPPVWQOQ-UHFFFAOYSA-N	205.261	0.977	0	1	BCAF	
O=C(O)CC[C@H]1C(=O)NC(=O)c2cccn21	13781489	FWCGFZPCMXIJLO-ZETCQYMHSA-N	222.200	0.164	0	1	BCAF	
Nc1cc(C[C@@H](C(=O)O)c2cnc[nH]2)ccn1	26255352	HYHAXVLPBRMADO-MRVPVSSYSA-N	232.243	0.798	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1\C[C@@]1(CO)CF	29123903	RVJJMCCKPKGPMS-FOKSMMDQSA-N	249.249	0.601	0	1	BCAF	
C/C=C(\C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@H]12	33832381	LVZCTOQMFLAKLI-VTCSNEPHSA-N	239.315	0.951	0	1	BCAF	
O=C([C@H](CO)NCc1ccccc1)N1CCCC1	35931754	KCSXMDMRJLPBGK-ZDUSSCGKSA-N	248.326	0.760	0	1	BCAF	
O=CN1CCN(C(=O)c2ccccc2)C1=S	40897478	XYNMSBOQXXVULL-UHFFFAOYSA-N	234.280	0.886	0	1	BCAF	
CC(=O)COC1=NS(=O)(=O)OC(C)=C1	299834386	XKYXBFJJUICKDX-UHFFFAOYSA-N	219.218	0.169	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2cc(N)ncc2[nH]1	586900951	LOFLXSKCVHMOCU-VIFPVBQESA-N	236.275	0.592	0	1	BCAF	
COC(=O)c1cnn(-c2nc(C)cc(O)n2)c1C	1857588757	DRAOFCXMNCWSSE-UHFFFAOYSA-N	248.242	0.771	0	1	BCAF	
CC[C@H](O)C[C@@H](O)[C@H]1CC(OC)=CC(=O)O1	2356722815	QPHDBTAGXJAYBS-FXBDTBDDSA-N	230.260	0.354	0	1	BCAF	
Oc1ccc2c(c1)OC[C@H](C1=NCCN1)O2	27978294	DINCZIVSTAUVEO-SNVBAGLBSA-N	220.228	0.534	0	1	BCAF	
C1=C/C(=C2\N=c3cnc4ccccc4c3=N2)NO1	39020218	LQBRSUSEGDYXBT-RAXLEYEMSA-N	236.234	0.705	0	1	BCAF	in-vivo
CC[C@H](COC(C)=O)N1C(=O)C=CC1=O	73224412	QVCRMQRFLVQEIJ-MRVPVSSYSA-N	211.217	0.253	0	1	BCAF	
CCCCCCN1C(=O)[C@@H]2CNC[C@@H]2C1=O	49087504	CYXQZZABHKFKTQ-AOOOYVTPSA-N	224.304	0.771	0	1	BCAF	
COC[C@H](C)[C@@]1(O)OC(=O)C=C1OC	14638500	XAVWWBQJIQTIEU-IMTBSYHQSA-N	202.206	0.045	0	1	BCAF	
CN(C)CC[C@H]1CN(C)C(=O)c2cnccc2O1	26280700	YULQDDBRWAAOGN-JTQLQIEISA-N	249.314	0.866	0	1	BCAF	
CC(=O)O[C@@H]1OC(=O)[C@@H](C(C)=O)[C@@H]1C	27854121	NCUHGJVBQIQIRJ-ZJKWWJTRSA-N	200.190	0.274	0	1	BCAF	
C[C@H](C[N+]1=C[CH-]N(C)/C1=C/N=O)N(C)C	64281543	AJTJFQZNQCFBRH-SBMLRHLQSA-N	210.281	0.692	0	1	BCAF	
O=C(CO)CC(=O)C(=O)Nc1ccccc1	102932198	LAIKSRVKUVVUAC-UHFFFAOYSA-N	221.212	0.146	0	1	BCAF	
O=S1(=O)N=Cc2cccc(F)c2O1	1857558034	UDNPFOIVCZVQLG-UHFFFAOYSA-N	201.178	0.882	0	1	BCAF	
C[C@@](O)(CO)[C@H]1Cc2cc(CO)ccc2O1	2356834469	KBIBBICNPJVQNP-VXGBXAGGSA-N	224.256	0.226	0	1	BCAF	
CC(=C[C@@H](O)C(=O)O)[C@H]1CC(=O)OC1(C)C	2356396842	XQALVQCXPIUNIE-HTQZYQBOSA-N	228.244	0.720	0	1	BCAF	
CCCCCCN[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	28476073	GFQKBOCHLORJPB-NNYUYHANSA-N	229.320	0.177	0	1	BCAF	
CC(C)n1cnc(C[C@H](NCCN)C(=O)O)c1	28864861	DSCXKBLEKKGFNS-JTQLQIEISA-N	240.307	0.008	0	1	BCAF	
CC(=O)Nc1ccccc1[C@@H]1OC(=O)NC1=O	27878029	NQRAFAJRALBNII-VIFPVBQESA-N	234.211	0.953	0	1	BCAF	
Nc1cc2nc(Cc3cccnc3N)[nH]c2cn1	587253621	KXPSBHMKHVFETL-UHFFFAOYSA-N	240.270	1.108	0	1	BCAF	
NC(=S)NNc1nncc2ccccc12	1772626122	BRPCQCNGNFEDIO-UHFFFAOYSA-N	219.273	0.790	0	1	BCAF	
O=C(O)C(=O)[C@@H]1COc2ccccc2C1=O	165941350	MNWVDTJPVHFYLY-SSDOTTSWSA-N	220.180	0.532	0	1	BCAF	
O=C(C1=CS[C@@H]2CC(=O)N12)N1CCCC1	27520169	UYFGVADUVUYAFU-SECBINFHSA-N	224.285	0.755	0	1	BCAF	
CC(C)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	27741781	GKPNOMCWTSNSEE-LLVKDONJSA-N	238.287	0.523	0	1	BCAF	
CC(C)CN1C2=NCCN2C(=O)c2[nH]cnc21	28222999	JTCNMVMDGHXZFF-UHFFFAOYSA-N	233.275	0.698	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@@H](c2ccco2)N1	196672561	IEMQUIXLYVERCD-MRVPVSSYSA-N	220.184	0.444	0	1	BCAF	
CCOC(=O)Cc1nc2cc(C(=N)N)ccc2[nH]1	255973424	GBQKYZMGHHIEHA-UHFFFAOYSA-N	246.270	0.953	0	1	BCAF	
Cn1cc(Br)c([C@H](N)N=O)n1	957572228	JEYLLRVLHUSEDA-RXMQYKEDSA-N	219.042	0.906	0	1	BCAF	
NC(=O)c1c(N)sc2c1CC[C@@H](CO)C2	1772634531	HJWNUVFNELQHSK-RXMQYKEDSA-N	226.301	0.526	0	1	BCAF	
C[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@H]21	2356364927	BTTOWNPBHGPOLE-FXPVBKGRSA-N	212.245	0.097	0	1	BCAF	
CC(=O)[C@](O)(Cc1ccccc1)[C@@H](C)O	2356824438	GUVZCVVVWLKTCD-SKDRFNHKSA-N	208.257	0.930	0	1	BCAF	
CC(=O)c1c(O)cc(CCC(=O)O)oc1=O	87528918	AHSXBCFJMIOPSN-UHFFFAOYSA-N	226.184	0.565	0	1	BCAF	in-vitro
COc1cccc2c(=O)c(-c3nnn[nH]3)c[nH]c12	95192292	ACKJRXARXHCHEV-UHFFFAOYSA-N	243.226	0.717	0	1	BCAF	
CC(C)[C@@H]1N[C@H](c2ccccc2)C(=O)NC1=O	96934480	MQWZJLHIZPZXEF-WDEREUQCSA-N	232.283	0.998	0	1	BCAF	
C[C@@H]1C[C@@H](O)CC(=O)C/C=C/[C@@H](O)CC(=O)O1	205794810	RJASZLOHRFNJHC-RVCAHGBTSA-N	242.271	0.339	0	1	BCAF	
COC(=O)/C=C(C)/C=C/[C@@H]1O[C@@H](C)OC[C@H]1O	5808097	QNWYWFYUOBOJIF-IODBEQJVSA-N	242.271	0.784	0	1	BCAF	
O=C(O)c1c(O)nnn1Cc1ccccc1	14980387	FMHACHNDHUUNOY-UHFFFAOYSA-N	219.200	0.730	0	1	BCAF	
NC1=NC=N[C@H]2[C@H]1C=NN2CCc1ccccc1	49933160	OEQDOGWOKIILDM-WCQYABFASA-N	241.298	0.872	0	1	BCAF	
O=c1[nH]c(NCCc2c[nH]cn2)nc2[nH]cnc12	95485844	GJYZYUZMSDKICN-UHFFFAOYSA-N	245.246	0.024	0	1	BCAF	
CCOC(=O)c1cc(O)c(=O)c(O)cc1C	299821300	CFDCHDHATHSVRN-UHFFFAOYSA-N	224.212	0.943	0	1	BCAF	
CCOc1cc(Cl)c2c(c1)B(O)O[C@@H]2CN	1772625475	RVPIUZQVIPNSRK-SECBINFHSA-N	241.483	0.456	0	1	BCAF	
C[C@H](O)[C@H](C)CC[C@H](O)[C@@H](O)[C@H](C)CO	2356465068	ZGFJGRZPUGTTQY-UVOCVTCTSA-N	220.309	0.134	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C	2356520640	UNUOWDGIBRAPFZ-PRQTWWFRSA-N	210.229	0.563	0	1	BCAF	
CN(C)N1C(=O)C[C@H](N2CCCCC2)C1=O	243925	TUAVQRLFPRFMRK-VIFPVBQESA-N	225.292	0.076	0	3	BCAF	
CO[C@H]1C[C@@](N)(c2ccccc2)[C@@H](O)[C@@H](C)O1	6005956	DQNLQXWJZHQNCA-FOUMNBMASA-N	237.299	0.983	0	1	BCAF	
CC(C)O[P@@](C)(=O)OC[C@H](N)C(=O)O	58650096	RQYSKTURKPPJTP-MDAAJZPYSA-N	225.181	0.663	0	1	BCAF	in-vitro
CN1C(=O)[C@@H](C(=O)O)C[C@@H]1c1cccnc1	103254432	DEADVACCAJAQDU-DTWKUNHWSA-N	220.228	0.686	0	1	BCAF	
Cc1ncc(COP(=O)(O)O)c(C=N)c1O	58649866	CLOXDHRIVOURLQ-UHFFFAOYSA-N	246.159	0.703	0	1	BCAF	in-vitro
COc1ccc2n[nH]c(NC3=NCCN3)c2c1	66165970	XOLQJVPZCXIWJZ-UHFFFAOYSA-N	231.259	0.943	0	1	BCAF	
O=C1c2nc[nH]c2C(=O)N1Cc1ccncc1	40861925	GUUAQSDHUBHLQB-UHFFFAOYSA-N	228.211	0.601	0	1	BCAF	
CCOC(C)(COP(=O)(O)O)OCC	238773462	LCPAHTWMFKKTIQ-UHFFFAOYSA-N	228.181	0.885	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(CO)cc2[nH]1	587234617	HIOJDWSIHLCTQW-DTWKUNHWSA-N	245.282	0.905	0	1	BCAF	
CN(C)C(=O)c1ccccc1NCC1=NCCN1	26731463	IPEWCJVARRJXDP-UHFFFAOYSA-N	246.314	0.802	0	1	BCAF	
CC1(C)C=C(C(=O)NCCCN)C(C)(C)N1O	27097273	KZPMNRGHVOUDPP-UHFFFAOYSA-N	241.335	0.640	0	1	BCAF	
N=C(SCCNCCN)c1cccnc1	27301595	RZMCNPKBIBMYML-UHFFFAOYSA-N	224.333	0.688	0	1	BCAF	
COC1=CC(=O)O[C@H](/C=C/C(=O)O)[C@@H]1C	40861787	GJUNORWHWDKCEM-HKFDCFJWSA-N	212.201	0.719	0	1	BCAF	
CC1(c2ccc3c(O)nc(O)nc3n2)COC1	587562518	DFZLIDUCAULONC-UHFFFAOYSA-N	233.227	0.724	0	1	BCAF	
COCC(=O)Cc1nc2cnc(Cl)[nH]c-2n1	587563577	UZVFHDDWECRJSF-UHFFFAOYSA-N	240.650	0.716	0	1	BCAF	
CCC[C@@H]1C[C@H](O)C(=O)C[C@@H](O)CCC(=O)O1	2356720698	GTJXRQBMYCQFDB-NGZCFLSTSA-N	244.287	0.563	0	1	BCAF	
CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1	29412216	KIWTYXNPDAOSOB-VIFPVBQESA-N	240.259	0.941	0	1	BCAF	
C[C@@H]1c2c(c(C=O)cn2C)[C@H](O)C[C@H]1O	2356799566	UOUNAWWCBHCAFG-NBEYISGCSA-N	209.245	0.739	0	1	BCAF	
CC(=O)O[C@]12CCC[C@@H]1[C@]1(O)[C@@H](O)CCC[C@@H]21	299815457	GKYOQJWWFQBXEP-VLJOUNFMSA-N	240.299	0.994	0	1	BCAF	
CCN1CN(C)S(=O)(=O)c2ncccc21	13555674	SZEQATXOBMNYNZ-UHFFFAOYSA-N	227.289	0.500	0	1	BCAF	
CCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O1	2356452518	STXCXCAUQNUQQP-ZJUUUORDSA-N	243.303	0.749	0	1	BCAF	
CC[C@H]1C(=O)S[C@H]2N(C)C=CN2C1=O	100703519	ZLSDMBVNBSATKF-MUWHJKNJSA-N	212.274	0.815	0	1	BCAF	
Clc1ccc(N2C[C@@H]3C[C@@H](C2)N3)nn1	101227575	GGFYYCGAEIOYTF-BQBZGAKWSA-N	210.668	0.681	0	1	BCAF	
CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(C)=O	28120878	ISTBOGVTQSESCG-WPRPVWTQSA-N	227.308	0.356	0	1	BCAF	
N[C@@H](CC1=CCCCc2c1o[nH]c2=O)C(=O)O	27654936	GXLUJVZFSFRNAN-QMMMGPOBSA-N	238.243	0.490	0	1	BCAF	
C[C@@H]1[C@@H]2[C@H](C[C@@]1(C)O)OC(=O)[C@]2(C)O	2356846849	ORCDXOHZCRZPRS-KWZOGVTMSA-N	200.234	0.070	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(OC)nc2[nH]1	587233831	AWSKZKQGBVHFQR-BQBZGAKWSA-N	246.270	0.816	0	1	BCAF	
C=C1Nn2c(ncc(C(=O)O)c2=O)S1	957871423	QIAZKKSVRXTYBK-UHFFFAOYSA-N	211.202	0.062	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](NO)C1	5582675	VDSBEYMCLLQDIQ-RQJHMYQMSA-N	234.263	0.481	0	1	BCAF	
C[C@H](O)CC(=O)c1c(O)cc(O)cc1O	14511190	NGODFXNKRVIFFF-YFKPBYRVSA-N	212.201	0.757	0	1	BCAF	
Nc1nc2c(O)nc(N)n(Cc3ccco3)c-2n1	100645735	WEEOMNXEKMPXSL-UHFFFAOYSA-N	246.230	0.289	0	1	BCAF	
O[C@H]1C=C[C@@H](NCC2CCCCC2)[C@H](O)[C@H]1O	653747704	VCVBIRXUIBALRD-VOAKCMCISA-N	241.331	0.177	0	1	BCAF	
C=C1Nn2cnnc2C(C)=C1CCC(=O)O	958003425	SNLZVFOXVRUJKQ-UHFFFAOYSA-N	220.232	0.987	0	1	BCAF	
C[C@@H]1O[C@@H](O[C@H](C)CCC(=O)O)[C@H](O)C[C@H]1O	206846994	NZMXMOQNHSVRAJ-WNPHYYBUSA-N	248.275	0.113	0	1	BCAF	in-vitro
CCOC(=O)/C=C/c1cc(CO)cc(C(N)=O)c1	29412873	XVSSHBOUOZZHPA-ONEGZZNKSA-N	249.266	0.854	0	1	BCAF	
CC(=O)n1cc(Br)c(O)nc1=O	473109473	SARYPENZOQCONP-UHFFFAOYSA-N	233.021	0.372	0	1	BCAF	
C=CC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1	203782534	ZUAJCXDEDFXJER-JTQLQIEISA-N	234.255	0.766	0	1	BCAF	in-vitro
O=C1N[C@@H]2CCN[C@@H]2C(=O)N1c1ccc(F)cc1	4260778	LRHJMTUBUHWLLK-ZJUUUORDSA-N	249.245	0.612	0	1	BCAF	biogenic
C=C(C(=O)O)[C@@H](CCCC(=O)OC)C(=O)OC	14438643	MDFIHAYHEBXNCC-MRVPVSSYSA-N	244.243	0.760	0	1	BCAF	in-vitro
CS(=O)(=O)C1=CC[C@H](C(=O)O)C=C1	26261221	PXLAXQODFKXPLH-ZCFIWIBFSA-N	202.231	0.576	0	1	BCAF	
COC(=O)[C@@H]1[C@@H]2C=C[C@@H](S2)[C@H]1C(=O)OC	27306993	XCYJCLXYWBLXAD-ULAWRXDQSA-N	228.269	0.619	0	1	BCAF	
O=C(O)Cn1nnc(-c2ccc3c(c2)CCO3)n1	100912279	GLUQLNYTIFZEQU-UHFFFAOYSA-N	246.226	0.360	0	1	BCAF	
C/C=c1\[nH]c(=O)/c(=C/CCCCC)[nH]c1=O	28014697	GPCUERMSBGXAHP-AVDKQQQOSA-N	222.288	0.224	0	1	BCAF	
CCCCCCN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	28476067	GFQKBOCHLORJPB-IRCOFANPSA-N	229.320	0.177	0	1	BCAF	
O=C(O)c1cc(=O)n(Cc2ccccc2)[nH]1	115703206	VPECOOGFEQURGJ-UHFFFAOYSA-N	218.212	0.923	0	1	BCAF	
COC(=O)C(C)=CC=C[C@](C)(O)[C@@H](C)O	2356654054	VRPFJYGFBAJGLE-KOLCDFICSA-N	214.261	0.794	0	1	BCAF	
N=C(N)Nc1ccc([C@H](N)P(=O)(O)O)cc1	96927713	BSLYPYFABFFNHY-SSDOTTSWSA-N	244.191	0.127	0	1	BCAF	in-vitro
O=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1	13744749	UBUMMWRDNGXNKX-MAUMQABQSA-N	227.260	0.550	0	1	BCAF	
COC(=O)/C=C/COC[C@@H]1[C@@H]2CCC(=O)[C@@H]21	31872520	VLNKEZYMKJSLPJ-ZEFSLBFHSA-N	224.256	0.957	0	1	BCAF	
CS(=O)(=O)CC[C@H]1CCNC(=S)O1	238751409	NTDXKNROOJRBAK-ZCFIWIBFSA-N	223.319	0.085	0	1	BCAF	
N[C@H](/C=C/C(=O)O)Cc1ccc(O)cc1	98209529	ZAFPASBXHDOXMD-BSPAPZMXSA-N	207.229	0.903	0	1	BCAF	in-vitro
CC[C@@H](CO)NCCNC1(CO)CCCC1	29038694	UVZFZHVVLFTZCT-NSHDSACASA-N	230.352	0.242	0	1	BCAF	
CC(=O)N(C(C)=O)c1nnc(S)s1	96934146	MXKMZVYYGKUPKJ-UHFFFAOYSA-N	217.275	0.726	0	1	BCAF	
C[C@@H]1C[C@@H](CN2CCCN/C2=C\[N+](=O)[O-])CO1	103291998	OTRBCIZNKLIWFO-UXGDCZJJSA-N	241.291	0.782	0	1	BCAF	
CC(C)Cn1cc2[nH]c(=N)[nH]cc-2c1=O	1857590683	VIGKRIYPCOEBLY-UHFFFAOYSA-N	206.249	0.745	0	1	BCAF	
CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1[C@@H](O)C(C)=O	2356588667	ZUVDWANJVVXNTN-DGORSVRFSA-N	226.272	0.036	0	1	BCAF	
CC(=O)CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O	36386593	KDIFLHQRDPSWHT-PZWNZHSQSA-N	246.303	0.617	0	3	BCAF	
CC(=O)NC1=C[C@@H]([C@H]2COC(C)(C)O2)OC1=O	5602224	NNIZOYNYZLGLGQ-DTWKUNHWSA-N	241.243	0.083	0	1	BCAF	
NS(=O)(=O)Oc1ccc2c(c1)CCC2=O	13544145	DDUYDVIIMWHZNF-UHFFFAOYSA-N	227.241	0.398	0	1	BCAF	
C[C@H]1CSC(=O)[C@@H]2CSCN2C1=O	27886746	ORZHASRWVCKXBQ-WDSKDSINSA-N	217.315	0.797	0	1	BCAF	
CC(=O)Nc1oc2ccccc2c(=O)c1C(N)=O	34237181	SLSTYRZZSZYBGP-UHFFFAOYSA-N	246.222	0.850	0	1	BCAF	
COC(=O)C1=C[C@H](O)CN(Cc2ccncc2)C1	96910941	JWJFMODAYPULQJ-LBPRGKRZSA-N	248.282	0.358	0	1	BCAF	
CO[C@H]1CC[C@H](O)[C@@H](/C=C/[N+](=O)[O-])C1	105439760	QYXZOFLIRWHLBP-NNOMOCGJSA-N	201.222	0.953	0	1	BCAF	
COC(=O)[C@H]1C(=O)CC[C@H]2CCC[C@@H]1N2C	169715096	IQFAJHCLARZCQB-WCABBAIRSA-N	225.288	0.991	0	1	BCAF	
C[C@@H]1C(=O)N2C[C@H](SCCN)C[C@H]12	263614626	PCWOYVVHARUQFV-XLPZGREQSA-N	200.307	0.298	0	1	BCAF	in-vitro
C[C@@H]1O[C@H](OCCCCC(=O)O)[C@@H](O)C[C@@H]1O	2356345451	RGLRYSHQCRBEIV-KBIXCLLPSA-N	248.275	0.115	0	1	BCAF	
ONCCCn1cnc2c(NC3CC3)ncnc21	1862487	NKDFPWVRZVPINP-UHFFFAOYSA-N	248.290	0.770	0	1	BCAF	
CC(=O)CC(=O)N1CCSC1=S	5601899	LRFXCVZNLWLUQU-UHFFFAOYSA-N	203.288	0.826	0	1	BCAF	
Nc1[nH]ncc1-n1nnc2ccccc21	6752496	WLBFJERLTRYKPA-UHFFFAOYSA-N	200.205	0.726	0	1	BCAF	
CC(C)N1CNS(=O)(=O)c2ncccc21	13555668	XYIRXNHMYGOGGK-UHFFFAOYSA-N	227.289	0.546	0	1	BCAF	
CC[C@H](CCN(O)C=O)P(=O)(O)O	13644151	JCVSPWKNRTXJHO-ZCFIWIBFSA-N	211.154	0.180	0	1	BCAF	
O=c1[nH]c(NC2CC2)c(Cl)c(=O)[nH]1	14972683	XBTIAHDCZXMWIW-UHFFFAOYSA-N	201.613	0.291	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/C[C@@]1(CO)CF	29123967	RVJJMCCKPKGPMS-JNWMYZIBSA-N	249.249	0.601	0	1	BCAF	
O=CN(O)C[C@H]1Sc2ccccc2NC1=O	29245156	HDJMBYXACINSRS-SECBINFHSA-N	238.268	0.947	0	1	BCAF	
CCSCC(=N)NCCC[C@H](N)C(=O)O	44713378	GKZCWWBQARDOFD-ZETCQYMHSA-N	233.337	0.498	0	1	BCAF	in-vitro
N=C(N)c1cnc(OC2CCCC2)nc1N	84653640	ZLHLBWXTAKXJSI-UHFFFAOYSA-N	221.264	0.664	0	1	BCAF	
C[C@@H]1C[C@H](O)C=C[C@@H](O)CCC(=O)O1	253666721	DKWZZACTRIWLJJ-IWSPIJDZSA-N	200.234	0.380	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cnccc2[nH]1	586928176	YSNBFBPHXXWPGE-HWKANZROSA-N	223.257	0.973	0	1	BCAF	
Cn1cc(-c2ccc3c(O)nc(O)nc3n2)cn1	587558828	UDXONIOPNZTORL-UHFFFAOYSA-N	243.226	0.837	0	1	BCAF	
C/C=C/C[C@@H](O)CCC(=O)NCC(=O)O	1561528202	LPTHRKXTNHJJTJ-UFUPEUMYSA-N	215.249	0.295	0	1	BCAF	
NC(=O)[C@@H]1CCC(=O)c2cccc(O)c2N1	1857639788	ODYJVCFMZLLCPT-ZETCQYMHSA-N	220.228	0.635	0	1	BCAF	
CCC[C@@H]1O[C@@H]2CCCC(=O)[C@@H]2C(=O)[C@H]1O	2356814538	CINUSHZZDRNYMQ-RCWTZXSCSA-N	226.272	0.853	0	1	BCAF	
CC(C)C[C@H](CCCO)OS(=O)(=O)O	14591941	JXNMVOQLLXBSOP-QMMMGPOBSA-N	226.294	0.993	0	1	BCAF	
CCCCCCS(=O)(=O)N[C@@H]1CCOC1=O	28386348	AKSMNFISRCQYKN-SECBINFHSA-N	249.332	0.802	0	1	BCAF	
CC(=O)O[C@]12CCC[C@@H]1[C@]1(O)[C@H](O)CCC[C@@H]21	299815459	GKYOQJWWFQBXEP-WJTVCTBASA-N	240.299	0.994	0	1	BCAF	
O=C1CSC[C@H](c2nc3cnccc3[nH]2)N1	587042580	MTZGLKROGOHBJF-MRVPVSSYSA-N	234.284	0.862	0	1	BCAF	
Cn1nc(-c2nc3c(N)ncnc3[nH]2)c(F)c1O	587154567	BCDFVUROPBDZBX-UHFFFAOYSA-N	249.209	0.180	0	1	BCAF	
Oc1nc(O)c2ccc(Cn3ccnc3)nc2n1	587556745	DKOILZWOFVVZIE-UHFFFAOYSA-N	243.226	0.681	0	1	BCAF	
CO[C@@H]1CC2=CC(=O)O[C@@]23C[C@H]1N1CCC[C@H]13	2356630581	WVMWAKXGCJZROF-DCQANWLSSA-N	235.283	0.864	0	1	BCAF	
CCN(CC(=O)O)C(=O)[C@@H]1CCC[C@H]1C(=O)O	27842490	BRZINYFFEHACFG-HTQZYQBOSA-N	243.259	0.420	0	1	BCAF	
O=c1c2ccccc2nc2n1[C@@H](O)CC2	34455401	YAORRSXETYGIGC-JTQLQIEISA-N	202.213	0.834	0	1	BCAF	
CCCCCCN[C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323494	NBKWLHXOEANVKP-LBELIVKGSA-N	245.363	0.647	0	1	BCAF	
O[C@H]1C=CC=C2Oc3ccccc3O[C@@]21O	59065236	IYMGVVSBFUUUDL-CMPLNLGQSA-N	218.208	0.961	0	1	BCAF	in-vitro
O=C(O)c1cc2ccc(-c3nnn[nH]3)cc2n1O	66122911	QCRXVEVTMSISGH-UHFFFAOYSA-N	245.198	0.757	0	1	BCAF	
COc1cc2nc(C3(O)CCOCC3)[nH]c2cn1	586913844	QQIAZPJAMMDHTB-UHFFFAOYSA-N	249.270	0.965	0	1	BCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O)CO)O2	587403106	FNGJENIPGTYCRJ-WDEREUQCSA-N	237.255	0.264	0	1	BCAF	
CC(=O)N[C@@H]1C[C@@H]2CCCC[C@@H]2C(=O)N1	618011971	LLDPFZTZAKNNQW-GUBZILKMSA-N	210.277	0.775	0	1	BCAF	
C[C@H](O)CC[C@H](O)C=CC=CC(=O)O	2356522723	QMMVXQIBLWLVGD-DTWKUNHWSA-N	200.234	0.705	0	1	BCAF	
CS(=O)(=O)[C@@H]1C=CC=C([C@@H]2CCNC2)C1	26499339	FEEJEBGFGNLNQH-GHMZBOCLSA-N	227.329	0.895	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@@H]2[C@@H](CCO)CO[C@@H]2O1	2356733782	VXIIRJCZVXPOSH-HPENLJRUSA-N	216.277	0.517	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@H](C)[C@H](O)[C@@H](O)[C@H]2O1	261145075	NSMUZJFVLPCEBO-HWUMTFDVSA-N	242.319	0.261	0	1	BCAF	
CN1C(=O)Nc2ccccc2[C@]12NC(=O)NC2=O	13455813	WTRHXNHBRZONAP-NSHDSACASA-N	246.226	0.156	0	1	BCAF	
O=c1[nH]c2cc(Cl)c(Cl)[n+]([O-])c2[nH]c1=O	100353805	WTNAHNSTLDMDOU-UHFFFAOYSA-N	248.025	0.157	0	1	BCAF	
ONc1nc2nsnc2nc1NO	82053399	LNRGDTDMSVTFNH-UHFFFAOYSA-N	200.183	0.084	0	1	BCAF	
CC(C)CN1C2=NCCN2C(=O)c2n[nH]nc21	28222291	LVJTXNDPMQNWBO-UHFFFAOYSA-N	234.263	0.093	0	1	BCAF	
CC(C)(C)CC(=O)CC(=O)N[C@H]1CCOC1=O	40631949	WVCJKLOIWJDWTB-VIFPVBQESA-N	241.287	0.814	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@@H](c2cccc(O)c2)N1	84632201	UJZUMNVLDHBGQD-SNVBAGLBSA-N	246.222	0.557	0	1	BCAF	
CN(CCO)CCC(=O)c1ccccn1	45357016	SZFNXZDPSHROIB-UHFFFAOYSA-N	208.261	0.579	0	1	BCAF	
N[C@@H](N=O)c1ccccc1N1CCNCC1	957739217	QAOJRYGRMKPIQR-NSHDSACASA-N	220.276	0.820	0	1	BCAF	
CN(N=O)c1nc2c(C(N)=O)ncn2s1	5543167	GMWDVAKOCTYPOH-UHFFFAOYSA-N	226.221	0.007	0	1	BCAF	
Nc1nc(=O)n([C@H]2CS[C@@H](CO)C2)cc1F	27322277	TXRGBWZGEKBGBX-PHDIDXHHSA-N	245.279	0.004	0	1	BCAF	
Cc1cc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)no1	169711251	FQJXHZVBTSEHCO-AOOOYVTPSA-N	235.287	0.665	0	1	BCAF	
Cc1cc2c(O)nc(O)nc2nc1C(=O)O	587560930	CJOMKGIRDWDNJX-UHFFFAOYSA-N	221.172	0.443	0	1	BCAF	
C[C@@H](NC[C@H](N)P(=O)(O)O)c1ccccc1	653866716	LRYVOWVFITYCIO-PSASIEDQSA-N	244.231	0.800	0	1	BCAF	
O=C(/C=C/c1ccc(O)cc1O)N1CCOCC1	1857613926	RFAMBZGTZGVSJM-DUXPYHPUSA-N	249.266	0.970	0	1	BCAF	
CNCCCC[C@@H](N)C(=O)N1CCCC1	1857760191	SYIUMZANTBVPEG-SNVBAGLBSA-N	213.325	0.326	0	1	BCAF	
CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)CC(C)=O	2356459254	FCGLCOKPOTZYII-JMJZKYOTSA-N	245.319	0.240	0	1	BCAF	
Cc1nc2c(N)ncnc2n1[C@H]1CC[C@@H](CO)O1	26742661	LIAOFCWIQKHVLG-JGVFFNPUSA-N	249.274	0.387	0	1	BCAF	
CC[C@H]1CC[C@]2(C[C@H](O)[C@H](CO)CO2)OC1	38436051	VDWRKBZMQNPUOB-USZNOCQGSA-N	230.304	0.909	0	1	BCAF	in-man
CC[C@H](C(N)=O)N1C[C@H](CC2CC2)CC1=O	33966556	IHYNOEHNHISISC-NXEZZACHSA-N	224.304	0.899	0	1	BCAF	
Nc1ccn([C@@H]2C[C@H](CO)C=C2F)c(=O)n1	13644678	GWTRSVUDRSVUFO-HTRCEHHLSA-N	225.223	0.232	0	1	BCAF	
O=c1cc(Cc2cccc(F)c2)[nH][nH]c1=O	205764986	CUPIWKUHGMMZRU-UHFFFAOYSA-N	220.203	0.793	0	1	BCAF	
C[C@@H]1CC=C[C@H](O)CC=C[C@H](O)CC(=O)O1	2356593783	WIRADFMHKYOZSJ-VWYCJHECSA-N	226.272	0.936	0	1	BCAF	
O=c1cc(CCC2CC2)c2c(=O)[nH]c(O)nc2o1	34605614	QXHCWDSYEFCIJF-UHFFFAOYSA-N	248.238	0.925	0	1	BCAF	
COCCOC(=O)/C=C/c1cc(=O)c(O)co1	40833861	WYQCETVWZSXAHG-NSCUHMNNSA-N	240.211	0.548	0	1	BCAF	
OCc1cn(-c2c[nH]c3ncccc23)nn1	653718376	WKGQJAVSXXZSBU-UHFFFAOYSA-N	215.216	0.636	0	1	BCAF	
Oc1nc(O)c2ccc([C@H]3CCCNC3)nc2n1	587554317	HYTYGICKAGPFJO-ZETCQYMHSA-N	246.270	0.903	0	1	BCAF	
O=C(O)COCc1nc2ccc(CO)cc2[nH]1	587563199	PIUAZRCWEXOCIK-UHFFFAOYSA-N	236.227	0.656	0	1	BCAF	
COC1(OC)[C@@H](N=O)[C@@H](N=O)CC[C@H]1O	169687989	QXBVYNGTBFFQET-XVMARJQXSA-N	218.209	0.400	0	1	BCAF	
COC(=O)/C=C/C(=O)NCc1ccco1	2184687	WFWNMBZKJRACPK-SNAWJCMRSA-N	209.201	0.625	0	3	BCAF	
CN1C(=O)NC(=O)C1=Cc1cccnc1	2356317186	UYVXCFODYJHJHV-UHFFFAOYSA-N	203.201	0.604	0	1	BCAF	
CCOCCOCc1nc2cc(N)ncc2[nH]1	587779351	ZUWDJCXLUXMLHM-UHFFFAOYSA-N	236.275	1.093	0	1	BCAF	
Nc1ccnc2c1ncn2[C@H]1CO[C@@H](CO)C1	5975139	DADHZTCWFGAXQP-HTQZYQBOSA-N	234.259	0.336	0	1	BCAF	
C[C@H](O)[C@H](Cl)/C=C1/C(=O)O[C@H](C)[C@@H]1O	14924090	PYNWQICKVFMNQB-SEZVXZPESA-N	220.652	0.207	0	1	BCAF	
CN1CCC2=C(C1)C(N)=C1CCCCN(C)[C]1N2	2356815983	DIJDPIRTWPKLBU-UHFFFAOYSA-N	247.366	0.997	0	1	BCAF	
CC(=O)c1cc(OS(=O)(=O)O)c(O)cc1O	31706853	CYVRFZMFCIXKPO-UHFFFAOYSA-N	248.212	0.482	0	1	BCAF	biogenic,in-vitro
CC1(C)OC(=O)C(c2nc3cncnc3[nH]2)=C1N	587255141	FSQZLPQWMZWHAJ-UHFFFAOYSA-N	245.242	0.358	0	1	BCAF	
Cc1cnc2[nH]c(CC(=O)N(C)C)nc2c1	587197710	UITPYTDPHLIGQF-UHFFFAOYSA-N	218.260	0.897	0	1	BCAF	
CN1C(=O)[C@@H]2[C@@H](c3ccncc3N2C)N(C)C1=O	29135688	REAWCTOZHAQDRA-ZJUUUORDSA-N	246.270	0.465	0	1	BCAF	
C[C@@H]1C[C@@H](O)CC(=O)CC=C[C@H](O)CC(=O)O1	2356587627	RJASZLOHRFNJHC-DVVUODLYSA-N	242.271	0.339	0	1	BCAF	
C[C@H](O)[C@H](C)CC[C@H](O)[C@H](O)[C@H](C)CO	238754024	ZGFJGRZPUGTTQY-SAVGLBRCSA-N	220.309	0.134	0	1	BCAF	
CN1CCN(c2nccc3nc(S)[nH]c23)CC1	1857636501	RKJBLJJHWXKXPT-UHFFFAOYSA-N	249.343	0.998	0	1	BCAF	
CN1C(=O)NC(=O)[C@@H](C(=O)c2ccccc2)C1=O	103238336	WXFOCSQVQRJWKG-MRVPVSSYSA-N	246.222	0.194	0	1	BCAF	
COC(=O)[C@H](C(C)C)N1C[C@@H]1C(=O)OC	28530160	BCTWIURBSTWDKB-IXIJJPBFSA-N	215.249	0.041	0	1	BCAF	
Nc1ccn([C@@H]2C[C@@H](CO)C(F)(F)C2)c(=O)n1	40584608	CUPIKSYSCIGZKX-NKWVEPMBSA-N	245.229	0.404	0	1	BCAF	
CC[C@@H](Oc1ccc2c(c1)B(O)OC2)C(C)=O	195378744	XFHNVBGFUAYSEH-GFCCVEGCSA-N	234.060	0.651	0	1	BCAF	
CCO/C(O)=C(/C(C)=N)[C@H]1CC(=O)NC1=O	254095639	FVDPRFBYEPTAKA-FLFGHJDYSA-N	226.232	0.495	0	1	BCAF	
CC[C@@H]1CC[C@@]2(C[C@H](O)[C@@H](CO)CO2)OC1	5923340	VDWRKBZMQNPUOB-NOOOWODRSA-N	230.304	0.909	0	1	BCAF	
O=C1CCNCCN1[C@H](CO)c1ccccc1	15935029	WKEYLUOASOHSBF-GFCCVEGCSA-N	234.299	0.542	0	3	BCAF	
CC(C)NC(=O)c1csc(COCCO)n1	61897381	QIFBKPHNJOGECW-UHFFFAOYSA-N	244.316	0.790	0	3	BCAF	
C[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	40980798	LAWFJGGOHFOXMW-XLPZGREQSA-N	249.274	0.324	0	1	BCAF	
COCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	40846853	VLVLJEGJXYYEAL-ZETCQYMHSA-N	238.196	0.588	0	1	BCAF	
N[C@@]1(c2nc3ccnc(O)c3[nH]2)CCOC1	587248225	IUYIFXLHBVOBOV-JTQLQIEISA-N	220.232	0.238	0	1	BCAF	
NCCOCc1nc2cc(N)c(N)cc2[nH]1	587245817	YTJWIUILLWCRSK-UHFFFAOYSA-N	221.264	0.203	0	1	BCAF	
Nc1cnc(-c2nc3ncc[nH]c-3n2)nc1	587252911	SKINFADJCKVCLF-UHFFFAOYSA-N	213.204	0.344	0	1	BCAF	
Cc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1F	586889314	KJZKUCJVTUNION-VHSXEESVSA-N	240.234	0.397	0	1	BCAF	
C[C@@](O)(CC(=O)O)[C@@H]1CCCC[C@@H]1O	29470952	QHPWHHXSJSAXOJ-KHQFGBGNSA-N	202.250	0.763	0	1	BCAF	
C[C@@H]1C(=O)O[C@@H]2CCCN3C(=O)CC[C@H]3[C@@H]12	34080715	MIHPYTYSLJCWQU-WYOJIJJFSA-N	223.272	0.949	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@@H]1CC[C@@H](CO)C1	40584453	XHOHQNKDKDZWHE-RKDXNWHRSA-N	247.302	0.817	0	1	BCAF	
CCOC(=O)c1ccc2c(O)nc(O)nc2n1	587560006	STJMOZDCGOODBY-UHFFFAOYSA-N	235.199	0.613	0	1	BCAF	
CC(=O)OCCC(C)=CC(=O)NCCC(=O)O	2356418956	BTSIVTZQXXCWQD-UHFFFAOYSA-N	243.259	0.477	0	1	BCAF	
CSC1=C(C[C@@H](O)C(=O)O)N(C)CN1C	2356853332	RFSDCRMJMDSDJS-SSDOTTSWSA-N	232.305	0.189	0	1	BCAF	
CCCCO[C@@H]1C[C@@H]2OC[C@@H](O)[C@H]2O1	2356508984	XQPKKOVRRXCFKK-XFWSIPNHSA-N	202.250	0.678	0	1	BCAF	
N=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1	2356790663	FVJFIJCOIOSUIO-SNVBAGLBSA-N	228.255	0.733	0	1	BCAF	
COC(=O)[C@H](N)CCSCCCCC(=O)O	96928965	WTCWOQGNKHFVQG-MRVPVSSYSA-N	249.332	0.865	0	1	BCAF	
C[C@@H]1CC(=O)N[C@@H]2CC(=O)N(c3ccccc3)N21	618012101	REPOZKFIWUWPQC-KOLCDFICSA-N	245.282	0.875	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(CCO)cc2[nH]1	587196931	CYLFOAVFQFAQOY-UHFFFAOYSA-N	247.298	0.728	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(O)cc2[nH]1	587197076	HXGGTGLLIAVDHU-UHFFFAOYSA-N	219.244	0.899	0	1	BCAF	
NCCOCc1nc2cccc(C(=O)O)c2[nH]1	587246259	NSGBOIYRVONHQV-UHFFFAOYSA-N	235.243	0.736	0	1	BCAF	
CC(C)c1nc(N)nc2ncc(C(=O)O)nc12	5963371	GPHPGFBRJYCUDO-UHFFFAOYSA-N	233.231	0.824	0	1	BCAF	in-vitro
CNc1nc(N(C)C)nc(OC)c1N(C)C=O	15273906	CAUDDOZPGLIALF-UHFFFAOYSA-N	239.279	0.186	0	1	BCAF	
CC(=C[C@@H](O)C(=O)O)[C@@H]1CC(=O)OC1(C)C	2356396843	XQALVQCXPIUNIE-JGVFFNPUSA-N	228.244	0.720	0	1	BCAF	
CCO/C(O)=C\C1=Nc2nonc2NC(=O)C1	102690149	JNDQGKCIABSTFJ-DAXSKMNVSA-N	238.203	0.920	0	1	BCAF	
CO/C(O)=C\C1=Nc2nnc(C)n2C1=O	102627361	UQQQJWXRTOIWPI-UTCJRWHESA-N	208.177	0.359	0	1	BCAF	
CN(C)c1cncc([C@H]2CN3CC[C@@H]2C3)n1	26825334	XOMBRYIGESEHHV-ZJUUUORDSA-N	218.304	0.962	0	1	BCAF	
COc1cc2c(cc1O)C(=O)[C@@H]1COC(=O)[C@@H]1C2	32174590	JDJNVZKKHSLUTP-RKDXNWHRSA-N	248.234	0.929	0	1	BCAF	
CN1CCN(C(=O)c2cc3ccncc3[nH]2)CC1	84759153	FZWZVDXXQRLKOW-UHFFFAOYSA-N	244.298	0.951	0	1	BCAF	
CC(=O)N[C@@H](CCOC(=O)C(C)(C)C)C(=O)O	95535312	OPMJRQSPUOAPPY-QMMMGPOBSA-N	245.275	0.555	0	1	BCAF	
O=C(O)CNCCSCCCNC(=O)O	238748075	DKOKIDPPTXLXHQ-UHFFFAOYSA-N	236.293	0.052	0	1	BCAF	
C[C@@H](Cc1nc2cnnc(O)c2[nH]1)N(C)C	587192478	UNOUBMVEFGTPMR-LURJTMIESA-N	221.264	0.551	0	1	BCAF	
N=C(N)c1ccc(COB2OCCO2)cc1	169748485	XCLFQXCQQHVLJQ-UHFFFAOYSA-N	220.037	0.519	0	1	BCAF	in-vivo
CCCN(CCC)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	28473404	XWDNYDMLSMQFJE-IRCOFANPSA-N	229.320	0.130	0	1	BCAF	
CN1C(=O)[C@H]2[C@H](c3ncccc3N2C)N(C)C1=O	29135730	LFUCBZCFKRZWDB-VHSXEESVSA-N	246.270	0.465	0	1	BCAF	
CC[C@@H]1C(=O)N2N=CSC2=[N+](CC)C1=O	101195700	KSQLNFRGSBRFHO-LURJTMIESA-N	226.281	0.460	0	1	BCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)CO)O2	587403104	FNGJENIPGTYCRJ-MNOVXSKESA-N	237.255	0.264	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2CNC[C@H](C2)c2cccc(=O)n21	101038913	ASHKGQSWULXZOV-HOTUBEGUSA-N	248.282	0.269	0	1	BCAF	
CC[C@H](O)[C@H](O)c1c(OC)cc(=O)oc1C	2356437747	GNJCYJKKXOQBEI-CPCISQLKSA-N	228.244	0.761	0	1	BCAF	
CC=CC[C@H](C)[C@H](O)[C@H](NC(C)=O)C(=O)O	2356552319	LSCJVLCJZLTGSD-HGNGGELXSA-N	229.276	0.539	0	1	BCAF	
CC[C@H](O)c1cnn2c(NC)nc(C)nc12	40393028	UMYXPTBIXWBHSG-QMMMGPOBSA-N	221.264	0.918	0	1	BCAF	
Cn1c(CC2(CN)CCCCC2)noc1=O	40828921	AYHSPTMVBFDOBM-UHFFFAOYSA-N	225.292	0.825	0	1	BCAF	
C/C=C/[C@H]1O[C@H]2C[C@@H](C)OC(=O)[C@H]2[C@@H](O)[C@@H]1O	143756298	ZZOSPUNVWHXYII-HJSKBNCYSA-N	242.271	0.003	0	1	BCAF	
O=C1NC(=O)[C@@H]([C@H]2CCc3ccccc3C2)N1	5776456	FMBABMLMIJOJTN-WDEREUQCSA-N	230.267	1.000	0	1	BCAF	
O=c1[nH]c2ccc(-n3ccnc3)cc2[nH]c1=O	13734382	AWSQFCTXRSLXRJ-UHFFFAOYSA-N	228.211	0.402	0	1	BCAF	
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C21OCCO1	169371688	FQHRWMZILALAJG-XAMCCFCMSA-N	242.227	0.171	0	1	BCAF	
Cc1nn(CCO)c(C)c1[C@@H]1C=C[C@@H](N)C1	8623913	PNZSIYGCURZFIB-GHMZBOCLSA-N	221.304	0.863	0	1	BCAF	biogenic
O=C(O)[C@@H](CC1CCNCC1)c1cnc[nH]1	26256827	DLGFDVPVEWXPED-VIFPVBQESA-N	223.276	0.968	0	1	BCAF	
CO[n+]1ccccc1[C@@H](C)C1OCCO1	26261111	DLBJHQGRNVJXOP-SECBINFHSA-N	210.253	0.509	0	1	BCAF	
Nc1nccc2c1ncn2[C@@H]1CO[C@H](CO)C1	27107918	IORDAJRHIKCQBH-YUMQZZPRSA-N	234.259	0.336	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@H]2C[C@H](CCO)O[C@H]2O1	34455645	PYTGTFSBNRHFEC-NMUGVGKYSA-N	216.277	0.660	0	1	BCAF	
CC(=O)N1CCCC[C@@H]1c1nnc2n1CCNC2	71985277	MDDCFABALAEOFA-SNVBAGLBSA-N	249.318	0.455	0	1	BCAF	
CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O	95598646	FMRXMYSNLCTDCE-WATHFIQWSA-N	201.222	0.289	0	1	BCAF	
CCCc1cc(O)nc(S(=O)(=O)O)n1	473172863	ZKTUHLVBHOGDNP-UHFFFAOYSA-N	218.234	0.381	0	1	BCAF	
C[C@@H]1O[C@H](OCCCCC(=O)O)[C@@H](O)C[C@H]1O	2356345450	RGLRYSHQCRBEIV-DKIAZLNASA-N	248.275	0.115	0	1	BCAF	
CS[C@@H](C)N1CCN/C1=C\[N+](=O)[O-]	103181674	HDJOYJXQZDPGHZ-YXXZKMSWSA-N	203.267	0.676	0	1	BCAF	
CN(C)CC[C@@H]1CN(C)C(=O)c2cnccc2O1	26280694	YULQDDBRWAAOGN-SNVBAGLBSA-N	249.314	0.866	0	1	BCAF	
N[C@@H](CCCSCCCC(=O)O)C(=O)O	45497186	YFJJZSYPBSNNEE-ZETCQYMHSA-N	235.305	0.777	0	1	BCAF	
CN1C(=O)C(=O)n2c(cc3cccc(O)c32)C1=O	238745595	FOEDMNVLFXOTKK-UHFFFAOYSA-N	244.206	0.599	0	1	BCAF	
C[C@H](O)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586890566	KYDQNHWJTNVGIF-VKHMYHEASA-N	227.655	0.294	0	1	BCAF	
O=C1C(=O)N(n2cnnc2)C2=CCCC[C@@H]12	958006908	DHSORZUEAFVKLV-SSDOTTSWSA-N	218.216	0.009	0	1	BCAF	
C/C(=C\C(=O)C(F)(F)F)NNC(=O)CC#N	4060704	JZEMSFMLWWABNT-SNAWJCMRSA-N	235.165	0.556	0	1	BCAF	
CC(C)C1=CN1c1nc2nc[nH]c2c(=O)n1C	203359911	JHSAOVNIXNGOCW-UHFFFAOYSA-N	231.259	0.974	0	1	BCAF	
CC[C@H](C)[C@H](O)[C@@]1(C)OC(=O)[C@H](C)[C@@H]1O	205948371	ZLPYRTWWIYGUAW-KHWQERMQSA-N	216.277	0.706	0	1	BCAF	
Cc1c(O)c(C=O)c2c(c1O)C(=O)OC2	2356827736	IOXSICGHBRRIGT-UHFFFAOYSA-N	208.169	0.889	0	1	BCAF	
Nc1cccc(O)c1-c1nc2c(N)ncnc2[nH]1	587250376	NTQOCFDRHNNURU-UHFFFAOYSA-N	242.242	0.890	0	1	BCAF	
CCCCN1CNS(=O)(=O)c2cnccc21	13555630	GRQFPHLGRKLGII-UHFFFAOYSA-N	241.316	0.938	0	1	BCAF	
Clc1nnn([C@]23CCCN(CC2)C3)n1	14066	IYZLGYYQGSTAMQ-MRVPVSSYSA-N	213.672	0.521	0	1	BCAF	
CNC(=O)[C@@H](Cc1ccccc1)CN(O)C=O	13478891	MPMRMCPMVCKAFF-NSHDSACASA-N	236.271	0.439	0	1	BCAF	
CN1C(=O)c2ccc(F)cc2[C@]12CC(=O)NC2=O	13651398	IEQUZAZJWZNJOM-LBPRGKRZSA-N	248.213	0.153	0	1	BCAF	
CCCC1(CCC)NC[C@@H](O)[C@@H](O)[C@@H]1CO	89456071	GZJQITPDATVFSD-AXFHLTTASA-N	231.336	0.259	0	1	BCAF	
Nc1ccc(Cc2nc3cncnc3[nH]2)cn1	587254584	OHSPDMXMXNFBNL-UHFFFAOYSA-N	226.243	0.921	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cnc[nH]3)nc2n1	587554799	KHNKALFQQKUFAZ-UHFFFAOYSA-N	229.199	0.826	0	1	BCAF	
CCNC(=S)Nc1cc(-n2ccnc2)ncn1	1772617822	URCIYBUGVZJPIA-UHFFFAOYSA-N	248.315	0.969	0	1	BCAF	
CCCCCC[C@H]1CC(=O)N[C@@H](CO)C(=O)O1	2356452516	STXCXCAUQNUQQP-UWVGGRQHSA-N	243.303	0.749	0	1	BCAF	
CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1[C@H](O)C(C)=O	2356588678	ZUVDWANJVVXNTN-ROHXPCBUSA-N	226.272	0.036	0	1	BCAF	
Cc1ccc(S(=O)(=O)Cn2cnnn2)cc1	1346625	JAYPFWRSZPNPPF-UHFFFAOYSA-N	238.272	0.413	0	3	BCAF	
O=c1cc(O)c2c([nH]c1=O)[C@@H]1CC[C@H]2C1	13605952	FOFRQQIYUKOGLN-NTSWFWBYSA-N	205.213	0.805	0	1	BCAF	
NC1=NC(=O)/C(=C\c2ccc(O)cc2)N1	218911364	PZMLZQIKCWTTJV-VMPITWQZSA-N	203.201	0.178	0	1	BCAF	
Nc1cnc(-c2nc3cnc(N)cc3[nH]2)nc1	587252300	BXMCUUCTNXPJAM-UHFFFAOYSA-N	227.231	0.579	0	1	BCAF	
CCOC(=O)[C@@H](NOC)C(=O)C(F)(F)F	957611480	UYFCQMIFAYFJKR-BYPYZUCNSA-N	229.154	0.201	0	1	BCAF	
C[C@H](O)C/C=C/CCC(=O)NCC(=O)O	1561528207	MZHCDUJLCXEEHT-SGJFDWMWSA-N	215.249	0.295	0	1	BCAF	
CC1CCC([C@](O)(CO)C(=O)O)CC1	2356397617	GNVDNGIFOJAXNN-SFVIPPHHSA-N	202.250	0.621	0	1	BCAF	
O=C(O)C=CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	2356758885	NZERRTYPTPRCIR-ZKWXMUAHSA-N	242.300	0.573	0	1	BCAF	
O=c1c2c(oc3cc(CO)cc(O)c13)CC[C@H]2O	2356791609	ITSPBIVHYZLCOP-SSDOTTSWSA-N	248.234	0.971	0	1	BCAF	
CN1C(=O)c2ccccc2[C@@]12CC(=O)NC2=O	12731	SORUAESFPBVWDQ-GFCCVEGCSA-N	230.223	0.014	0	1	BCAF	
C[n+]1ccn(CCCCn2cc[n+](C)c2)c1	73164041	YOBDOMRSWSWRNX-UHFFFAOYSA-N	220.320	0.419	0	1	BCAF	
O=C(CC(=O)C(=O)O)Cc1ccncc1	40918110	CBFUUGPVLUTEGS-UHFFFAOYSA-N	207.185	0.237	0	1	BCAF	
CCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	261141005	NBKWLHXOEANVKP-FPYNETTCSA-N	245.363	0.647	0	1	BCAF	
C[C@@H](O)Cc1nc2cnc(Cl)[nH]c-2n1	586894068	YVAZREOWHKMHGJ-SCSAIBSYSA-N	212.640	0.881	0	1	BCAF	
CNC(=O)[C@H](Cc1ccccc1)CN(O)C=O	13478889	MPMRMCPMVCKAFF-LLVKDONJSA-N	236.271	0.439	0	1	BCAF	
CC(C)(CO)NC[C@@H](O)c1cc(O)cc(O)c1	5356848	AADZKTBRIXGHMB-LLVKDONJSA-N	241.287	0.492	0	1	BCAF	
O=C1N=C(NCc2ccccc2)NCN1	84739755	ROFNQSYHISDRLZ-UHFFFAOYSA-N	204.233	0.403	0	1	BCAF	
CC(C)CC(NC(=O)[C@@H](N)[C@@H](C)O)=C(O)O	100388276	AGRCTOLMFYQEKP-SVRRBLITSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
Cn1cnn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	101625683	IANCHNVTGAKADM-MHSYXAOVSA-N	241.272	0.206	0	1	BCAF	
O=C1C/C(=C\c2cc(O)cc(O)c2)C(=O)N1	169329446	CUFYXCFOZXBYAQ-LREOWRDNSA-N	219.196	0.528	0	1	BCAF	
C=[S@](C)(=O)NC(=O)c1ccc(N)cc1	219675468	KGFJHNJUPXGOSN-CQSZACIVSA-N	212.274	0.260	0	1	BCAF	
Nc1nc(O)c2nc(C3=COCC3)[nH]c2n1	586912614	IXWCKFLMXWNFRB-UHFFFAOYSA-N	219.204	0.402	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2cc(N)ncc2[nH]1	587124424	OJKGLHDOVMYJHH-VHWMUFPASA-N	209.228	0.898	0	1	BCAF	
CCC[C@@H](O)CCC(=C=O)NCC(=O)O	1561528193	LBCKGYHWCVLTLE-SECBINFHSA-N	215.249	0.317	0	1	BCAF	
O=c1n(-c2ccc(F)cc2)cc2[nH]nc(O)n12	1857593228	LAZZJKMUWCDNDY-UHFFFAOYSA-N	234.190	0.658	0	1	BCAF	
CN=c1nc(-c2cnn3ncccc23)cc[nH]1	1857608475	AXNJRTBQYGIJON-UHFFFAOYSA-N	226.243	0.650	0	1	BCAF	
CC[C@H](O)[C@](C)(O)c1ccc(C)c(=O)o1	2356680614	NZUBKBRDWGWBNG-KWQFWETISA-N	212.245	0.927	0	1	BCAF	
Nc1nc2c(ncn2[C@H]2CCC[C@H]2CO)c(=O)[nH]1	6585303	MEZRKQQCOBQFMS-BQBZGAKWSA-N	249.274	0.035	0	1	BCAF	
CSc1ccc([C@@H](O)[C@@H](O)CO)cc1	72122757	HRAAKAVULPZMNE-VHSXEESVSA-N	214.286	0.795	0	1	BCAF	
COC(=O)[C@H]1C[C@@H](O)CN1C[C@@H]1CC=CCC1	249484738	XTBWRCRIBJSYLR-IJLUTSLNSA-N	239.315	0.951	0	1	BCAF	
CCCOC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2	253636070	NTZUGGMOGMTBFK-BGZDPUMWSA-N	228.244	0.818	0	3	BCAF	
Cc1cc(=O)[nH]c(=O)n1C(=O)c1ccccc1	38313467	PBHWFDVZJIBJHQ-UHFFFAOYSA-N	230.223	0.534	0	1	BCAF	
Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1	1857765847	LKCGDUPROIAFBC-UHFFFAOYSA-N	217.228	0.756	0	1	BCAF	
CCCC[C@H](O)CC(=C=O)NCC(=O)O	1561528264	YQRGVXZKJVDOIW-VIFPVBQESA-N	215.249	0.317	0	1	BCAF	
O=C1NC[C@H](O)Cc2c1[nH]c1ccccc21	169352579	OBPWMSCSASUBQW-SSDOTTSWSA-N	216.240	0.815	0	1	BCAF	
NCCC[PH](O)(O)/C=C1\CCCCO1	169713851	SIFRTMXVPHAMOA-CMDGGOBGSA-N	221.237	0.942	0	1	BCAF	
Cn1c(=O)n(C[C@@H]2CNCCO2)c2ccccc21	6072369	BIIVCNBUYOAYOC-JTQLQIEISA-N	247.298	0.328	0	1	BCAF	
COCCCc1n[n+]([O-])c2ccccc2[n+]1[O-]	28868038	QFGWKYBRNGLUAZ-UHFFFAOYSA-N	235.243	0.081	0	1	BCAF	
C/C=C(\NC(=O)CCCC(=O)N(C)C)C(=O)O	26025869	DZOPSPGQOVHRCI-YWEYNIOJSA-N	242.275	0.350	0	1	BCAF	
CCCCO[C@@H]1C[C@@H]2OC[C@H](O)[C@@H]2O1	2356508985	XQPKKOVRRXCFKK-XKNYDFJKSA-N	202.250	0.678	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CCCCC1	64510733	PKIAMLDRUKFNIH-KATARQTJSA-N	241.287	0.925	0	1	BCAF	
Nc1nc2c(c(N3CCNCC3)n1)CCCCC2	49049022	NLRUBMZDYVYEOE-UHFFFAOYSA-N	247.346	0.737	0	1	BCAF	
O=C([C@@H]1C[C@H]1F)N1C[C@@H]2CNC[C@@H](C2)C1	96273354	FAEVMLINNNVLLK-UTINFBMNSA-N	212.268	0.412	0	1	BCAF	
C[C@H](O)[C@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	523042084	GCQCPDARGFUABN-IXWONJSHSA-N	244.331	0.586	0	1	BCAF	biogenic
CCN1C(=O)[C@H]2[C@@H]3N=CC(C)=C[C@@]3(C)O[C@H]2C1=O	253639124	PPUOSUXYEXGLRT-ORXSELOVSA-N	248.282	0.548	0	1	BCAF	
CC(=O)N[C@@H]1C[C@H]2CCCC[C@H]2C(=O)N1	618011970	LLDPFZTZAKNNQW-BBBLOLIVSA-N	210.277	0.775	0	1	BCAF	
Nc1ncnc2c1NCN2[C@H]1CCCO1	1857572228	ABYLTYDWLLCSBK-ZCFIWIBFSA-N	207.237	0.385	0	1	BCAF	
COP(=O)(OC)[C@@](C)(O)COC(C)=O	1857616687	LSNDQDAKIXGTAE-SSDOTTSWSA-N	226.165	0.744	0	1	BCAF	
C[C@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1=O)[C@]23O	1772630382	XOONYNUXJAIRRX-NAEKMDOESA-N	208.213	0.198	0	1	BCAF	
Nc1nc(=O)[nH]c2c1cnn2[C@@H]1CCCCO1	6499798	VKUINRZQHQNXSQ-ZETCQYMHSA-N	235.247	0.401	0	1	BCAF	
O=C(O)c1cc(=O)c2c(C(=O)O)cccc2[nH]1	13603643	XZHANRREEKRIGX-UHFFFAOYSA-N	233.179	0.925	0	1	BCAF	
Nc1nc2c(c(=O)[nH]1)-c1cc(O)ccc1CC2	13832461	SAYXODQHEIVWAX-UHFFFAOYSA-N	229.239	0.823	0	1	BCAF	
CO[C@@H](CCO)[C@@H](O)c1ccc(O)c(F)c1	95784055	RXSZQBBHQDHRTI-QWRGUYRKSA-N	230.235	0.962	0	1	BCAF	
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)CO	102933337	XLTCZSPQLPVGFT-UHFFFAOYSA-N	249.266	0.763	0	1	BCAF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2NC(=S)NN	105042122	YTUSSYMEZYXBJD-OKTBNZSVSA-N	241.360	0.718	0	3	BCAF	
C[C@@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	25980143	XIUCRMDWTGSKBJ-FMDIHHLLSA-N	200.190	0.339	0	1	BCAF	
Nc1cccc(C(=O)O[C@H]2C[C@H](N)C[C@@H]2N)c1	35940362	FZTCJSSHJSFHSV-VWYCJHECSA-N	235.287	0.243	0	1	BCAF	
COC(=O)C1=C[C@@H](O)CN(Cc2ccncc2)C1	96910942	JWJFMODAYPULQJ-GFCCVEGCSA-N	248.282	0.358	0	1	BCAF	
Nn1c(S)nnc1CN1CCc2ccccc21	957883998	PGJKDJKKGGKBNL-UHFFFAOYSA-N	247.327	0.843	0	1	BCAF	
CC1(C)CN(C(=O)C[C@@H](N)N=O)CCO1	957692794	OHSJSLMACSUQOB-ZETCQYMHSA-N	215.253	0.065	0	1	BCAF	
CC(=O)O[C@@H]1COC2(CCN(C)CC2)C1	13741190	LXFNRPNHRMCSOS-JTQLQIEISA-N	213.277	0.803	0	1	BCAF	
Cc1c2nc(N)nc-2ccc2nc(N)n(C)c12	14637430	DQQICZZFBGDLKE-UHFFFAOYSA-N	228.259	0.941	0	1	BCAF	
CC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C	29128568	WLVJPLIOOQQZAE-UHFFFAOYSA-N	235.247	0.218	0	1	BCAF	in-vitro
CC=C(C)C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@@H]12	2356641243	JVBOUYIVPAHNGB-UTUOFQBUSA-N	239.315	0.951	0	1	BCAF	
O=C(CC(=O)c1ccco1)c1nc[nH]n1	96915892	OJZZFNYECZVEJQ-UHFFFAOYSA-N	205.173	0.853	0	1	BCAF	
Nc1ncccc1Cc1nc2ccnc(N)c2[nH]1	587253440	IMHFVWRWHLPBIQ-UHFFFAOYSA-N	240.270	1.108	0	1	BCAF	
C[C@@H](CCN)NCCCCN[C@H](C)CCN	1857547442	CUYBGHCEXIPBFW-TXEJJXNPSA-N	230.400	0.420	0	1	BCAF	
C/C(=C\C[C@@H]1C=C(CO)C=COC1=O)CO	1772654033	QFVFHHAIWPKYPM-OEJVIOGHSA-N	224.256	0.921	0	1	BCAF	
CCOC(=O)[C@@]1(C(C)=O)OC(=O)c2cnccc21	5832187	BMTBQIJPDQTRAB-LBPRGKRZSA-N	249.222	0.599	0	1	BCAF	
CCCN1CN(C)c2ccncc2S1(=O)=O	13555640	POMDHXUPYNRPQD-UHFFFAOYSA-N	241.316	0.890	0	1	BCAF	
O=C(O)[C@H]1C=C(CP(=O)(O)O)CCC1	169721459	RNZNLQDKUQJVGZ-SSDOTTSWSA-N	220.161	0.975	0	1	BCAF	
COc1nn(Cc2ccccc2)c(=O)o1	103287186	AUPZIALIBFKSKF-UHFFFAOYSA-N	206.201	0.893	0	1	BCAF	
CCOC(=O)C1=CC[C@H]2C(=O)N(C)C(=O)[C@@H]12	199357592	IOSZVPBMJIVLEU-HTRCEHHLSA-N	223.228	0.111	0	3	BCAF	
COCC(=O)Cc1nc2ccnc(OC)c2[nH]1	587563499	RLMICIXDOKQZAI-UHFFFAOYSA-N	235.243	0.725	0	1	BCAF	
O=C(O)CN1NC2=CCCCCC2=CC1=O	958527434	AMPYWCHSKNXHGF-UHFFFAOYSA-N	222.244	0.802	0	1	BCAF	
COP(=O)(OC)[C@](C)(O)COC(C)=O	1857616688	LSNDQDAKIXGTAE-ZETCQYMHSA-N	226.165	0.744	0	1	BCAF	
N=C1Cc2ccccc2C[C@H]1[PH](O)(O)O	169686048	KJEFRZMPOYJMJV-SNVBAGLBSA-N	227.200	0.645	0	1	BCAF	
C[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1	28539360	FZPDDULMNZBINH-KZVJFYERSA-N	202.250	0.460	0	1	BCAF	
CN1CC(=O)N=C1NC(=O)Nc1cccs1	49778268	CJVARLRPLSTDEB-UHFFFAOYSA-N	238.272	0.698	0	1	BCAF	
CCc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	586890232	NGDDBEGVJXGBEZ-MNOVXSKESA-N	236.271	0.512	0	1	BCAF	
C[C@H](CCc1nc2c(N)ncnc2[nH]1)CC(=O)O	587962965	LWTWHUABAQPLQD-ZCFIWIBFSA-N	249.274	0.979	0	1	BCAF	
CC(C)(C)OC(=O)NCC[C@@H](N)N=O	957676390	LCZVFVFUYUGROT-LURJTMIESA-N	203.242	0.952	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@@H](O)[C@H](C)O2	1857623434	SDKXGAICTNHFCN-WKEGUHRASA-N	236.223	0.997	0	1	BCAF	
C[C@H]1OC(=O)CC[C@H](O)C/C=C\[C@H]1O	103218497	YTPQADMIIIZGDS-UJNGWYBVSA-N	200.234	0.380	0	1	BCAF	
COc1cc2c(c(OC)c1C(=O)O)OC[C@@H]2O	2356669837	OWIJLQLPOIFVQO-LURJTMIESA-N	240.211	0.828	0	1	BCAF	
COC(=O)C1=C[C@@H](O)CN(Cc2cccnc2)C1	96910940	CXJRNKMVOAGCRL-GFCCVEGCSA-N	248.282	0.358	0	1	BCAF	
CC1(C)OC(=O)C[C@@H]1c1nc2c(N)ncnc2[nH]1	586912700	WPHUINPCHGPJDP-RXMQYKEDSA-N	247.258	0.744	0	1	BCAF	
CN1C(=O)NC(=O)/C(=C/Nc2ccccc2)C1=O	165028281	BPNAGBFHFAYZKT-CLFYSBASSA-N	245.238	0.691	0	1	BCAF	
CC(C)Cc1ncc(CC(C)(C)O)n(O)c1=O	15216475	FKZKNXDBPSPVCN-UHFFFAOYSA-N	240.303	0.993	0	1	BCAF	
CCO[C@@H]1OC(=O)C(Cl)=C1N1CCOCC1	3903566	MPXQKBTYZMVTAW-SNVBAGLBSA-N	247.678	0.688	0	1	BCAF	
CN1C(=O)C[C@@H]2CCC(=O)N2c2cccnc21	13220470	QARUIXZYSAUIAU-QMMMGPOBSA-N	231.255	0.944	0	1	BCAF	
CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1	73142119	PPQCLNOFLIHVLK-UHFFFAOYSA-N	236.227	0.837	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2c(O)nc(S)nc2[nH]1	587124710	OSPKNXLBOSRUHR-STHAYSLISA-N	243.267	0.705	0	1	BCAF	
N=C(C=C1C=Nc2c(O)nnnc2N1)CC(=O)O	2356661305	WRWGUZHCAISBOM-UHFFFAOYSA-N	248.202	0.083	0	1	BCAF	
C[C@@H](O)[C@@H]1OC(=O)c2c(O)ccc(C(=O)O)c21	2356739178	GYJYLNKUFQPNEA-MOFOKWOHSA-N	238.195	0.683	0	1	BCAF	
COC(=O)c1cc(O)c(C=O)c(O)c1C=O	13458739	RWCSOSQCVQPRGS-UHFFFAOYSA-N	224.168	0.509	0	1	BCAF	
O=C(c1ccc(Cl)nc1)N1C[C@H]2C[C@@H]1CN2	28708983	QRXLENOESNQKNV-RKDXNWHRSA-N	237.690	0.921	0	1	BCAF	
NC(=O)c1cnc(N)c2c(C(N)=O)csc12	103234575	ZGGXVIZUJOVJHQ-UHFFFAOYSA-N	236.256	0.076	0	1	BCAF	
NS(=O)(=O)c1nonc1Oc1ccccc1	299834842	CNCPNXZBKJJINQ-UHFFFAOYSA-N	241.228	0.509	0	1	BCAF	
C[C@@H](O)C1=Nc2c(O)nc(N)nc2N[C@@H]1C	535386019	GHRBCDHNYSUFRN-QWWZWVQMSA-N	223.236	0.032	0	1	BCAF	biogenic,in-vitro
CO[C@@H]1c2c(O)cccc2[C@H](O)C[C@@H]1O	2356720181	SKOOUDDDHRCSDZ-YWVKMMECSA-N	210.229	0.878	0	1	BCAF	
CCOC(=O)c1cc2c(cn1)[C@H](CCO)NC2	61943349	AIADEKXHGUKHQN-JTQLQIEISA-N	236.271	0.785	0	3	BCAF	
C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	101688884	KPHRNXIFUJLFNL-RCWTZXSCSA-N	208.305	0.710	0	1	BCAF	
CC(C)NC[C@@H](O)COc1cc(O)cc(O)c1	26971186	HWYLYQUNJKKAEW-LLVKDONJSA-N	241.287	0.836	0	1	BCAF	
CC[C@H](O)C[C@H](O)c1cc(OC)cc(=O)o1	2356639027	AWQOSUDFARWYOX-CBAPKCEASA-N	228.244	0.843	0	1	BCAF	
COc1c(C)nc(NC(=O)CCCO)nc1C	95573283	VXDBWTCIIATJIP-UHFFFAOYSA-N	239.275	0.813	0	1	BCAF	
C[C@H](O)Cc1nc2cnc(Cl)[nH]c-2n1	586894067	YVAZREOWHKMHGJ-BYPYZUCNSA-N	212.640	0.881	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cncnc2[nH]1	587236399	WADQAUQGKMLXEH-WDSKDSINSA-N	217.232	0.202	0	1	BCAF	
Cc1cn([C@H]2CCC[C@@H](CO)C2)c(=O)[nH]c1=O	28520882	QGYYAECYMLQEKZ-ZJUUUORDSA-N	238.287	0.569	0	1	BCAF	
CN1C(=O)[C@H]2Nc3cnccc3[C@@H]2N(C)C1=O	29135745	FLMROXMSJMMNTH-IUCAKERBSA-N	232.243	0.441	0	1	BCAF	
COC1=C(OC)[C@H](O)C([C@H](C)C(C)=O)=C[C@H]1O	2356721952	UJZDFPDTYYDIPI-BDODKLCJSA-N	242.271	0.378	0	1	BCAF	
O=S1(=O)C[C@H](O)c2ccc(O)cc2O1	96914365	XHZPEFRRQPBHBC-ZETCQYMHSA-N	216.214	0.148	0	1	BCAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c[nH]c(=N)[nH]c-2n1	587963939	WKWSVJQAYRDMBE-NKWVEPMBSA-N	245.286	0.875	0	1	BCAF	
COC(=O)[C@@H]1CCCN1CC[C@H](N)N=O	957689028	NXYJWQFHMIIZDY-JGVFFNPUSA-N	215.253	0.065	0	1	BCAF	
O=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1	103243602	UPSLIVIDGRNKID-PHIMTYICSA-N	223.320	0.744	0	1	BCAF	
CC(C)C(=O)NCc1c[nH]c2nc(N)[nH]c(=O)c12	29463209	RIJZIUYTJZPXND-UHFFFAOYSA-N	249.274	0.106	0	1	BCAF	
COC(=O)[C@@H](O)/C=C(/C)[C@H]1CC(=O)OC1(C)C	238787961	IRUXDHBVSOQBPN-ZONUIFDKSA-N	242.271	0.808	0	1	BCAF	
N[C@@]1(c2nc3nc(Cl)c[nH]c-3n2)CCOC1	587247222	MJXHPSSDKDKXKF-VIFPVBQESA-N	239.666	0.532	0	1	BCAF	
CCOC(=O)c1nc2nc(C)cc(O)n2n1	5857837	YPZDZNUPPBRMCC-UHFFFAOYSA-N	222.204	0.315	0	1	BCAF	
CC(C)(C)C(=O)O[C@@H]1CO[C@H]2[C@H](O)CO[C@@H]21	5892724	CHIWEWKYIIQJRZ-LURQLKTLSA-N	230.260	0.103	0	1	BCAF	
CC(=O)N[C@H]1CC2(CCN(C)CC2)O[C@@H]1C	3788051	PLBXTZUSCKEVEQ-KOLCDFICSA-N	226.320	0.764	0	1	BCAF	
CN1C(=O)[C@H]2C=C[C@H]1[C@@H]1CC[C@H]2N(C)C1=O	102960021	GGGJQKQBVMSMKP-AATLWQCWSA-N	220.272	0.250	0	1	BCAF	
CC[C@H](C)[C@H](N)C(=O)NC(=C(O)O)[C@H](C)O	100387193	AMRJKKZGVMUTAE-ACZMJKKPSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CCc1[nH]c(=O)[nH]c1C(=O)c1cc[n+]([O-])cc1	27990884	BQZOMBLEUALRCB-UHFFFAOYSA-N	233.227	0.130	0	1	BCAF	
O[C@H]1CSc2[nH]c3ccccc3[n+]2C1	137286568	BLOJMWLHCBDQHM-SSDOTTSWSA-O	207.278	0.922	0	1	BCAF	
Oc1ncnc2c(-n3cccn3)nccc12	653726704	ZHUSZSJWZKLCNB-UHFFFAOYSA-N	213.200	0.916	0	1	BCAF	
O=C(C[C@H](O)C(=O)O)c1ccc(F)c(F)c1	6876	UAZYGYLREYEEJU-VIFPVBQESA-N	230.166	0.983	0	1	BCAF	
Cc1cc2ncc(=O)n(C[C@@H](O)CO)c2cc1C	140789207	PAFYWOXRWDORMF-SNVBAGLBSA-N	248.282	0.367	0	1	BCAF	
C[C@@H]1C[C@H](O)N(C[C@H]2CCCO2)C(=S)N1	299846369	MABCWCGKKBSCQC-HLTSFMKQSA-N	230.333	0.453	0	1	BCAF	
CN1CCc2cc3c(O)nc(O)nc3nc2C1	587556567	BFGGZXNUJFLPDN-UHFFFAOYSA-N	232.243	0.424	0	1	BCAF	
CC1(C)C[C@@H]2CC[C@@H](O)[C@@H]2[C@@H](CCO)N1	17314007	UPTXXERURBCTHP-ZDCRXTMVSA-N	213.321	0.896	0	1	BCAF	
CCCN[C@@H]1NCC[C@H](C(=O)OCC)C1=O	19333211	IWCMJCXRSLEHME-WCBMZHEXSA-N	228.292	0.054	0	1	BCAF	
O=C1C[C@H](CC(=O)[C@H]2CCCCC2=O)C(=O)N1	1616388	ZJDBFZOBSJODLA-YUMQZZPRSA-N	237.255	0.368	0	1	BCAF	
O=c1cc(O)c2c([nH]c1=O)[C@@H]1CC[C@@H]2C1	101256217	FOFRQQIYUKOGLN-PHDIDXHHSA-N	205.213	0.805	0	1	BCAF	
NC1=NON/C1=C(/N=O)Nc1ccccc1	104031652	WCGHDAIWERHOMA-VQHVLOKHSA-N	219.204	0.841	0	3	BCAF	
CNc1ccc2c(c1)CN1CC(=O)NC1=N2	29206427	PMTHVUXEHHQMAD-UHFFFAOYSA-N	216.244	0.661	0	1	BCAF	
O=C1CNC2(C(=O)N1)C1CC3CC(C1)CC2C3	72109072	LXIKFRBVDHDWPN-UHFFFAOYSA-N	234.299	0.427	0	1	BCAF	
CCCCNC1=N[C@H]2C[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O1	40461417	NSMUZJFVLPCEBO-ORMBPQIASA-N	242.319	0.261	0	1	BCAF	
O=S(=O)(c1ccccc1)[N@@]1[C@@H]2CC=CN[C@@H]21	1857538821	LKMYKDMYPJTYRD-WZRBSPASSA-N	236.296	0.893	0	1	BCAF	
COc1cnc(N)nc1N[C@H](CO)CC(C)C	145321238	KYLYIAXGEQRJHY-QMMMGPOBSA-N	240.307	0.886	0	1	BCAF	
CC/C=C/CC[C@H](NCC(=O)O)C(=O)O	1561528192	KTHQNAJPRGYGBS-RTMURIBGSA-N	215.249	0.860	0	1	BCAF	
CCC[C@H](O)/C=C/CC(=O)NCC(=O)O	1561528217	NNNUTXBVDQGRDM-WGAJWPLOSA-N	215.249	0.295	0	1	BCAF	
C[C@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1	13475225	XPAQWNJHTYDQRI-LURJTMIESA-N	219.248	0.441	0	1	BCAF	
OCc1cn([C@H](CO)c2ccccc2)cn1	13488365	UDSFQNUEBVICJU-GFCCVEGCSA-N	218.256	0.957	0	1	BCAF	
c1ccc(-c2nc[nH]n2)c(NCC2=NCCN2)c1	13488546	LLBMIYKGBZNMOP-UHFFFAOYSA-N	242.286	0.885	0	1	BCAF	
N/C(=C\S)NC(=O)C1CCC(C(=O)O)CC1	103530099	CDTJVPQETGXMJI-VMPITWQZSA-N	244.316	0.681	0	1	BCAF	in-vitro
C[n+]1cn(-c2ccccc2)c2nc(N)nc(O)c21	103292782	MATMTYRXGPGJKU-UHFFFAOYSA-O	242.262	0.533	0	1	BCAF	
CN1CCCC[C@@H](NC(=O)c2ccccn2)C1=O	199262075	YFBIYTAWXWKSRX-LLVKDONJSA-N	247.298	0.822	0	3	BCAF	
CCCCCNC(=O)n1ccc(=O)[nH]c1=O	95589139	GNPSKUBDWAAFCZ-UHFFFAOYSA-N	225.248	0.285	0	1	BCAF	
CC1(C)O[C@@H]2[C@@H]3SCCN3C[C@@H](O)[C@H]2O1	254094676	YMPIJENZXNREPV-HXFLIBJXSA-N	231.317	0.256	0	1	BCAF	
C[C@@]12CCCC[C@@H]1NS(=O)(=O)OC2	15974638	VKWQOBHCSKKATR-YUMQZZPRSA-N	205.279	0.800	0	3	BCAF	
Cn1nccc1[C@H]1Cc2n[nH]c(C(=O)O)c2C1	58631432	ZAJBYTSUTBCMRM-ZCFIWIBFSA-N	232.243	0.724	0	1	BCAF	in-vitro
Nc1nc(C2CCCC2)cc(N2CC(N)C2)n1	114199228	DMQGRIJTXNTELD-UHFFFAOYSA-N	233.319	0.864	0	1	BCAF	
FCCc1cnc2c(N3CCNCC3)nccn12	27299821	VGNVYPCTRXFXFR-UHFFFAOYSA-N	249.293	0.651	0	1	BCAF	
CCN(CC)C(=O)[C@H]1CCCN(CN2CC2)C1	29544404	IHKCLQNKQZIZJD-LBPRGKRZSA-N	239.363	0.840	0	1	BCAF	
C[C@H]1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21	13979649	UXWFMSAYLCYBST-LURJTMIESA-N	243.270	0.901	0	1	BCAF	
Nc1n[n+]([O-])c2c(C(F)(F)F)cccc2[n+]1[O-]	150568766	JNUANMNBHSXRGY-UHFFFAOYSA-N	246.148	0.103	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](CO)C=C1F	13644705	LUPNKJHXOGNGOK-XPUUQOCRSA-N	249.249	0.815	0	1	BCAF	
CCN1CNS(=O)(=O)c2ccccc21	28656120	TZTPGRQUVVCZMB-UHFFFAOYSA-N	212.274	0.762	0	1	BCAF	
CCn1sc(=O)n(CC(C)C)c1=O	84727051	VZDGBSZWEXTQQP-UHFFFAOYSA-N	202.279	0.747	0	1	BCAF	
COc1ccccc1C(=S)[PH](O)(O)O	169723813	RKIZTUOCIGKPMJ-UHFFFAOYSA-N	234.213	0.843	0	1	BCAF	
CCC[C@H]1OC(=O)[C@H](O)CCC=C[C@H](O)[C@@H]1O	253667114	KQJGPGHQDDZVHJ-ZDCRXTMVSA-N	244.287	0.131	0	1	BCAF	
C[C@@H](O)Cc1nc2cccc(C(N)=O)c2[nH]1	586891713	OXENNAMBUZXSAS-ZCFIWIBFSA-N	219.244	0.585	0	1	BCAF	
C=C1Nc2cc(C(=O)O)sc2S(=O)(=O)N1	957936832	LJVZBAAUNRWQNI-UHFFFAOYSA-N	246.269	0.621	0	1	BCAF	
CNc1ncnc2c1cnn2CCCCO	1651677	FSJLWDSYKMSNCZ-UHFFFAOYSA-N	221.264	0.641	0	1	BCAF	
CCN(CC(=O)O)C(=O)[C@H]1CCC[C@@H]1C(=O)O	27842481	BRZINYFFEHACFG-YUMQZZPRSA-N	243.259	0.420	0	1	BCAF	
CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O	95598690	CJQORTJFEFUXDX-BYULHYEWSA-N	215.249	0.679	0	1	BCAF	
CC(=O)OCCc1c(C)nc2ncnn2c1O	101455336	CCRBHFGYCFTHBK-UHFFFAOYSA-N	236.231	0.244	0	1	BCAF	
CN1C[C@@H](C(=O)Nc2ccccc2)C(=O)C1=O	139040804	MEQLDFCXXXEMJY-SECBINFHSA-N	232.239	0.282	0	1	BCAF	
Cc1ccc(S(=O)(=O)N2C=C(NO)C2)cc1	169687143	JOIRKZJADJOCNG-UHFFFAOYSA-N	240.284	0.820	0	1	BCAF	
Cc1nocc1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	169711259	DYQGFRKOIIPELX-UWVGGRQHSA-N	235.287	0.665	0	1	BCAF	
CC=C(C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12	2356557205	FOWFFDPFIJUTGG-TUAOUCFPSA-N	239.315	0.951	0	1	BCAF	
CCC[C@@H]1C[C@@H](O)C(=O)C[C@H](O)CCC(=O)O1	2356720695	GTJXRQBMYCQFDB-FXPVBKGRSA-N	244.287	0.563	0	1	BCAF	
C[C@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O	8801892	ZNKRNBMMTYREOQ-KKJSVHSVSA-N	246.303	0.165	0	3	BCAF	
NCCCNC(=O)C1=CN/C(=C\N=O)C=C1	103796754	GKWDKRRWBUJRAV-CLFYSBASSA-N	222.248	0.103	0	3	BCAF	
C[C@@H](O)[C@H](O)C[C@@H]1OC(=O)c2c(O)cccc21	14917045	OZCHPBNVKNAWHM-DRTBCBBWSA-N	238.239	0.736	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2c(N)ccnc2[nH]1	587123982	MDYKFNNCQOTJBW-NJGYIYPDSA-N	209.228	0.898	0	1	BCAF	
COc1cc(C=C2NC(=N)NC2=O)ccc1O	2356600193	CWWKTGHWIFDKSB-UHFFFAOYSA-N	233.227	0.396	0	1	BCAF	
CO[C@]12C[C@@]3(C)O[C@H]4O[C@@]3(O)C[C@H]1[C@H]4CO2	2356684138	KCAAGBCFVTYDEV-HDKHJMDYSA-N	228.244	0.219	0	1	BCAF	
CCC[C@@H]1C[C@H]2C[C@H]1[C@](N)(C(=O)O)[C@H]2C(=O)O	101367318	YGBCZZSVHLXRCR-DBMDZIMMSA-N	241.287	0.925	0	1	BCAF	
O=C1C[C@@H](n2nnc3ccccc32)[C@@H]2CO[C@@H]1O2	101092206	UTXWASRJXOSPDO-ADEWGFFLSA-N	245.238	0.687	0	1	BCAF	
CO[C@H]1CC[C@@H](OC)[C@H]2NC(=O)C[C@H](C)[C@@H]12	618011924	CMEAAEUWPVSQDP-DDLVRULKSA-N	227.304	0.951	0	1	BCAF	
CC(=O)OCCS(=O)(=O)c1cccc(N)c1	13487929	JEYBZICJGDCJGW-UHFFFAOYSA-N	243.284	0.606	0	1	BCAF	
N=C1CCCN1Cc1nc[nH]c(=O)c1Cl	28376649	LINSWWCUCIGBDG-UHFFFAOYSA-N	226.667	0.996	0	1	BCAF	
CC[C@H]1C(=O)N2C[C@H]1CC(OC)=C2C(=O)O	45290762	PYSYMYSZJUFVOS-RNFRBKRXSA-N	225.244	0.817	0	1	BCAF	
COC(=O)[C@@H]1CCC(=O)N1c1ccoc1	1911571980	HLRKOZDQLGXDFL-QMMMGPOBSA-N	209.201	0.948	0	1	BCAF	
COc1ccc2c(c1)OC(=O)N[C@@]2(C)C(N)=O	1911584935	WIAWTYOTEHUPAP-LLVKDONJSA-N	236.227	0.498	0	1	BCAF	
CC(=O)[C@]1(CCCN(C)C)CCOC1=O	299823796	ACQGFDKIQYWHQG-NSHDSACASA-N	213.277	0.851	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2ccccc2[nH]1	586893406	XTEOSQQJORQAPS-SSDOTTSWSA-N	220.228	0.941	0	1	BCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(F)cc(F)c2[nH]1	586887087	DNSHJIUJQUSKIK-IONNQARKSA-N	244.197	0.228	0	1	BCAF	
COc1ccc(C2=C[C@@H](CN)ON2)cc1	958574790	GXOLCWFRLKMWNX-JTQLQIEISA-N	206.245	0.898	0	1	BCAF	
CO[C@@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@@H](C)O1	14420626	ZLKWMOWLCYLBCC-PRQTWWFRSA-N	217.265	0.287	0	1	BCAF	
Cc1cccc(Cc2cc(=O)c(=O)[nH][nH]2)c1	205752780	GLISJUJBXLSAGN-UHFFFAOYSA-N	216.240	0.962	0	1	BCAF	
COC(=O)CCn1nnc(-c2cccs2)n1	416924	WHCSNRIQIZUBKL-UHFFFAOYSA-N	238.272	0.965	0	3	BCAF	
CC[C@H](C)[C@H](N)C(=O)NC(C)=C(O)O	100386964	LIAIKPXYKFUKSD-FSPLSTOPSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
O=C1CC(=O)[N+](CC2CC2)=C2SC=CN12	28262605	LNWJYGTUPZPBPU-UHFFFAOYSA-N	223.277	0.742	0	1	BCAF	
N[C@H](C(=O)O)[C@@H](Cc1ccc(F)cc1)C(=O)O	40829421	SUXFGADTTAZNQQ-BDAKNGLRSA-N	241.218	0.481	0	1	BCAF	
COC(=O)[C@H](CCSC)[N@]1C[C@H]1C(=O)OC	1857621957	ZIPXNNMYQJPRQH-LAEOZQHASA-N	247.316	0.138	0	1	BCAF	
CCNc1nc(NC(C)C)nc([S@](C)=O)n1	5853895	LKFFHIOAQPRPCO-MRXNPFEDSA-N	243.336	0.861	0	1	BCAF	in-vitro
COCC1=NO[C@@H]2[C@H]1O[C@H]1OC(C)(C)O[C@H]12	5963842	XPXFQHXMDKWDBY-KZVJFYERSA-N	229.232	0.264	0	1	BCAF	
CCOC(=O)[C@H]1[C@@H](CC)NC(=S)N[C@@]1(C)O	13572821	DBAGEBFGKIAXIJ-XSSZXYGBSA-N	246.332	0.131	0	1	BCAF	
CCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1	13862528	QUNRCMDAJDSMHO-DTWKUNHWSA-N	228.292	0.293	0	1	BCAF	
CO[C@H]1Nc2nccnc2C(=O)N2CCC[C@@H]12	29571454	LWVIEOMKUTUEHM-OIBJUYFYSA-N	234.259	0.479	0	1	BCAF	
C[C@H](O)C[C@H](O)CC=C[C@@H](O)CC=CC(=O)O	2356792901	GYCNQRMRQBSBDH-HBNTYKKESA-N	244.287	0.456	0	1	BCAF	
CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@H]3[C@@H]2N=C1	40540449	WONHXFFEUTVEGY-ARHDFHRDSA-N	234.255	0.158	0	1	BCAF	
O=S(=O)(O)O[C@H](CO)COc1ccccc1	238739804	RAUPINUSVUDZHP-SECBINFHSA-N	248.256	0.246	0	1	BCAF	
CNS(=O)(=O)c1ccc(O)c2ncccc12	95589362	LUEVQSISFJYPEU-UHFFFAOYSA-N	238.268	0.849	0	1	BCAF	
Cn1nc(O)c(C(N)=O)c1COc1ccccc1	1857550696	AQBWQUGKNGINFQ-UHFFFAOYSA-N	247.254	0.804	0	1	BCAF	
O=Cc1ccc(CO)n1Cc1ccc(CO)o1	1642676668	QYTYJLHJBSTGKN-UHFFFAOYSA-N	235.239	0.927	0	1	BCAF	
N=C1NC[C@H](Cc2cc(O)cc(O)c2)C(=N)N1	13757726	VEYHLVJHEUZXAA-ZETCQYMHSA-N	234.259	0.361	0	1	BCAF	
O=C1c2c(O)cc(O)cc2[C@@H](O)C[C@H]1O	2356332746	IKONTZWWNICXCP-POYBYMJQSA-N	210.185	0.079	0	1	BCAF	
O=C(O)c1cc2nc3c(O)cccc3c(O)n2n1	100977906	SDJVNOFRXNXQQM-UHFFFAOYSA-N	245.194	0.992	0	1	BCAF	
CCCN(C)CCCC[C@@H](N)C(=O)O	58639132	RBCPTYNDCRPSKM-SECBINFHSA-N	202.298	0.910	0	1	BCAF	in-vitro
COc1nccnc1NC[C@@H]1CCC(=O)N1C	32550986	WPLOZFMPRLWAOI-QMMMGPOBSA-N	236.275	0.518	0	1	BCAF	
N[C@@H](CNC1CCCCCC1)P(=O)(O)O	653871697	PTRBOGHDUIAFRB-SECBINFHSA-N	236.252	0.761	0	1	BCAF	
Cc1cccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12	586890088	NGGLLSTWJRCQIQ-RKDXNWHRSA-N	236.227	0.350	0	1	BCAF	
Nc1ncc(-c2nc3c(N)ccnc3[nH]2)c(O)n1	587253151	BUHSNYZBWLYISN-UHFFFAOYSA-N	243.230	0.285	0	1	BCAF	
COC(=O)C1(C(=O)OC)N=C(C)O[C@@H]1C(C)C	5964542	BOWIMTYRPJKKAQ-MRVPVSSYSA-N	243.259	0.544	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCO1	13116458	FBJLQFSVTYAZJY-MJDLHHQISA-N	247.294	0.973	0	1	BCAF	
CN1C(=O)NC(=O)[C@H](C(=O)c2ccccc2)C1=O	103238338	WXFOCSQVQRJWKG-QMMMGPOBSA-N	246.222	0.194	0	1	BCAF	
COC(=O)C1=CO[C@H](OC)[C@@H]2[C@@H](C)C(=O)C[C@@H]12	2356451409	FMNHMHWTXQBGKO-UCEORRBTSA-N	240.255	0.887	0	1	BCAF	
Oc1nc(O)c2cc(C3COC3)cnc2n1	587562794	KVKKSJLDRUXGBV-UHFFFAOYSA-N	219.200	0.550	0	1	BCAF	
CC(C)(C)OC(=O)NCC[C@H](N)N=O	957676391	LCZVFVFUYUGROT-ZCFIWIBFSA-N	203.242	0.952	0	1	BCAF	
OCCCCn1cnc2c1NC=NC[C@H]2O	13807448	UPNSOYIVDGMGLC-MRVPVSSYSA-N	224.264	0.143	0	1	BCAF	
CNC(=N)Nc1ccccc1C[C@H](N)C(=O)O	3810017	DTVHKIMEQFHCIA-QMMMGPOBSA-N	236.275	0.207	0	1	BCAF	
CNc1cc(N)ccc1C(=O)N1CCC[C@H]1CO	5581898	GOSGFLYGYVXSOZ-JTQLQIEISA-N	249.314	0.907	0	1	BCAF	
CC(C)CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO	5759048	MZARLLPKPUWXEX-GMTAPVOTSA-N	230.304	0.955	0	1	BCAF	in-vitro
CC(=O)N[C@H]1COc2cc3c(cc2C1)OCCO3	13781836	SRFXVRNFHNICRI-SNVBAGLBSA-N	249.266	0.897	0	1	BCAF	
Cc1cn([C@@H]2C[C@@H]3CCCN3O2)c(=O)[nH]c1=O	28344235	NVURBPXEJCFSMU-IUCAKERBSA-N	237.259	0.143	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2cccc(O)c2[nH]1	586886914	CJNGZQBHOYDZLN-LURJTMIESA-N	236.227	0.647	0	1	BCAF	
OCCc1nc2ccc(-n3cnnn3)cc2[nH]1	586894771	UJLNHQUZLXJQQL-UHFFFAOYSA-N	230.231	0.073	0	1	BCAF	
COc1ccc(C[C@@H]2CN=C(N)N=C2N)cc1O	13757838	QMRQJLSSCUTEQZ-MRVPVSSYSA-N	248.286	0.245	0	1	BCAF	
NC[C@H](c1nnn[nH]1)c1c[nH]c2ccccc12	27849038	SNSGKLBDRUWGFU-QMMMGPOBSA-N	228.259	0.772	0	1	BCAF	
Cc1cc2c(N3CCNCC3)nc(N)nc2[nH]1	95596004	VMDICCKYPJYIFG-UHFFFAOYSA-N	232.291	0.258	0	1	BCAF	
Cc1ncc(CCC(=O)O)c(C(=O)O)c1O	96909129	WTOGZNFFNWMABF-UHFFFAOYSA-N	225.200	0.811	0	1	BCAF	
C[C@@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1	138431347	LSLSZASQWJAEHT-KXUCPTDWSA-N	244.287	0.563	0	1	BCAF	
Cc1nocc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	169711257	DYQGFRKOIIPELX-AOOOYVTPSA-N	235.287	0.665	0	1	BCAF	
COc1cncc2nc(C[C@@H](C)O)[nH]c12	586891143	NDEDYFJEYGBWRM-ZCFIWIBFSA-N	207.233	0.890	0	1	BCAF	
C=C1C=C(C)N2C(CCCN)=NNC2=N1	958582239	ACDZGAUZGCBMJT-UHFFFAOYSA-N	205.265	0.731	0	1	BCAF	
CC(C)NC(=O)c1c(O)cc(O)cc1O	1772570098	QMIHXCYZYRVNEY-UHFFFAOYSA-N	211.217	0.942	0	1	BCAF	
CC(C)(O)C=CC1=C[C@H](O)[C@](C)(O)C[C@H]1O	2356495918	KLZSJMCXTDLPSF-JFGNBEQYSA-N	228.288	0.116	0	1	BCAF	
C[C@@]12C(=O)N(n3cnnc3)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1	101055326	LAMGAFNICYTMLQ-HNBLOZHYSA-N	244.254	0.111	0	1	BCAF	
C[C@H](NC(=O)C(F)(F)F)C(=O)CCC(=O)O	71420877	HAQYCXKTMAFEDN-BYPYZUCNSA-N	241.165	0.487	0	1	BCAF	
COc1ccc2c(c1C(=O)O)OB(O)CC2	1911584883	UGUXMGPVPYTJHU-UHFFFAOYSA-N	222.005	0.809	0	1	BCAF	
COC(=O)c1ccc2c(c1)S(=O)(=O)N[C@H]2C	199225561	XRBHQEBQHMGMTM-LURJTMIESA-N	241.268	0.826	0	3	BCAF	
O=C(O)CNC(=O)Sc1ccccn1	40379725	HQAGNYXSULTWKJ-UHFFFAOYSA-N	212.230	0.968	0	1	BCAF	
O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3O)ncnc12	96285221	SKAIRGYGYSGPOG-BDAKNGLRSA-N	246.270	0.643	0	1	BCAF	
N[C@@H](Cc1ccc(O)c(-n2cccn2)c1)C(=O)O	98207884	OYFZMNFXVOYLDW-VIFPVBQESA-N	247.254	0.532	0	1	BCAF	in-vitro
O[C@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@]3(OCCCN31)[C@@H]1[C@H]5[C@@H]4[C@H]12	299811354	LYKRXSOAZPJOIH-LNEDGXPTSA-N	231.295	0.495	0	1	BCAF	
O=C(O)Cn1c2ccccc2c2nnc(O)nc21	1857609709	QCXGAVTUFVFJIT-UHFFFAOYSA-N	244.210	0.770	0	1	BCAF	
C[C@H]1Cc2c([nH]c(=O)c(O)cc2=O)C[C@H]1C	168755487	FZAGXZARXIDXHA-NKWVEPMBSA-N	221.256	0.812	0	1	BCAF	
O=c1cc(CCc2cccc(F)c2)[nH][nH]c1=O	95591656	SGRRWLUYJCYTST-UHFFFAOYSA-N	234.230	0.988	0	1	BCAF	
N[C@]1(c2nc3ccc(CCO)cc3[nH]2)CCOC1	587248290	LSGZDGXPEHCKMW-CYBMUJFWSA-N	247.298	0.672	0	1	BCAF	
O=C(O)C1=CN/C(=C\Cc2ccccc2)NC1=O	957723664	JHNVSRFNFVBIRO-YRNVUSSQSA-N	244.250	0.758	0	1	BCAF	
Nc1nccc(-c2c[nH]c3c2C(=O)NCC3)n1	28970350	FXIGVWLQKAWHES-UHFFFAOYSA-N	229.243	0.340	0	1	BCAF	
CC(=O)N1CCCC[C@H]1c1nnc2n1CCNC2	71985278	MDDCFABALAEOFA-JTQLQIEISA-N	249.318	0.455	0	1	BCAF	
CN1C(=S)NN[C@@]12Nc1ccccc1NC2=O	96932636	QPABDIQFIWGJQR-SNVBAGLBSA-N	249.299	0.029	0	1	BCAF	
O=C1[C@@H]2C[C@H](CN2)N1c1ccc(Cl)nc1	100068414	TVCNOQBUBFLZMX-SFYZADRCSA-N	223.663	0.812	0	1	BCAF	
CC1=CNc2nc(N)[nH]c(=O)c2[S@@H]1O	169713632	KRVKEJDPOYNXPS-UHFFFAOYSA-N	214.250	0.472	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(C(=O)O)cc2[nH]1	587197527	QCKAAHZYHUFXOD-UHFFFAOYSA-N	247.254	0.892	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccnc(N)c2[nH]1	587197667	RXNWKHOAHVEAOE-UHFFFAOYSA-N	219.248	0.171	0	1	BCAF	
C/C(N)=C/[C@]1(C)c2nn(C)cc2CCN1C	963953805	DGPQHTBIYCMQPN-ZVTBTPLYSA-N	220.320	0.986	0	1	BCAF	
CCOC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1	103910478	KCBLVLQQQHAOSH-UHFFFAOYSA-N	235.243	0.437	0	3	BCAF	
CCN1C(=O)[C@@H](C)C(=O)N2N=CS[C@H]12	28767603	XBNJQXHPCYHVNB-SVGQVSJJSA-N	213.262	0.287	0	1	BCAF	
COC(=O)[C@@H]1Cc2c(n(C)c3ncccc23)CN1	28867508	YIRPFNQJUNJARH-JTQLQIEISA-N	245.282	0.761	0	1	BCAF	
CN(C)CCn1c(=O)ccc2cccnc21	39263138	KFKYRBTWIWZSSX-UHFFFAOYSA-N	217.272	0.958	0	1	BCAF	
Cc1cn(Cc2ccccc2)c(=O)n(O)c1=O	71329799	IKNXQZJJPHZRGY-UHFFFAOYSA-N	232.239	0.604	0	1	BCAF	
NS(=O)(=O)c1nonc1-c1ccccc1	139090744	ZBVATTVEKLEURZ-UHFFFAOYSA-N	225.229	0.384	0	1	BCAF	
O=C(O)c1cccn1-c1ccc2c(c1)B(O)OC2	221692623	YFGVWLJIHAKPRJ-UHFFFAOYSA-N	243.027	0.393	0	1	BCAF	
COc1cc(O)c2c(c1)[C@H](O)[C@H](CO)CC2=O	2356697739	NRAJSFHOTNRJER-PWCHPLFNSA-N	238.239	0.629	0	1	BCAF	
CC(C)=CCC[C@@H](C(=O)O)[C@H]1CNC(N)=N1	59586068	WVCALCYXKSQZFA-RKDXNWHRSA-N	225.292	0.720	0	1	BCAF	biogenic,in-vitro
CCOP(=O)(OCC)[C@H]1C[C@@H](O)C(=O)N1	102940906	CQOYTNXTYHLLHW-RQJHMYQMSA-N	237.192	0.459	0	1	BCAF	
COC(=O)[C@@]12[C@@H]3O[C@](C)(O[C@@H]3C=C[C@H]1C)[C@H]2O	2356489581	CMKNRAGJXTXODZ-JHLHAPIUSA-N	240.255	0.226	0	1	BCAF	
CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1	40973154	PRYWBWSMHQZWSL-UHFFFAOYSA-N	230.271	0.523	0	1	BCAF	
NC(=O)c1cncc2[nH]c([C@H]3CCCN3)nc12	95601200	BEPCUEASKRXRKR-SSDOTTSWSA-N	231.259	0.481	0	1	BCAF	
CCN(CC)[N+](=O)NO[C@@H]1CCCCO1	377818573	ABFKTMFDRCJXJZ-SECBINFHSA-N	218.277	0.985	0	1	BCAF	
CC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO	473180372	PEXRHGIILBQHBC-IJLUTSLNSA-N	231.336	0.211	0	1	BCAF	
Nc1ncccc1Cc1nc2ncc[nH]c-2n1	587253225	DJIVCFFSAGDXOD-UHFFFAOYSA-N	226.243	0.873	0	1	BCAF	
CCCN[C@@H]1CCn2ncc(C(=O)OC)c2C1	13672671	YTVZWXSONDLPSZ-SECBINFHSA-N	237.303	0.984	0	1	BCAF	
N[C@@H](CS[C@H](O)c1cccnc1)C(=O)O	58650371	QHZWFSKZAVJVMS-CBAPKCEASA-N	228.273	0.218	0	1	BCAF	in-vitro
CC[C@H](Oc1ccc2c(c1)B(O)OC2)C(C)=O	195378748	XFHNVBGFUAYSEH-LBPRGKRZSA-N	234.060	0.651	0	1	BCAF	
O=C(O)[C@H]1CCc2ccc3c(c2C1)B(O)OC3	195494335	KQAZSQLVVLCVPW-QMMMGPOBSA-N	232.044	0.094	0	1	BCAF	
Clc1ncnc2[nH]c(CC3OCCO3)nc12	586907498	GTXRLVBUFXCTRP-UHFFFAOYSA-N	240.650	0.922	0	1	BCAF	
Cc1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12	586890359	NUCZNWPQFBNRQS-SCZZXKLOSA-N	222.244	0.258	0	1	BCAF	
CC(=O)[C@H]1C=C(C(=O)O)NN1c1ccccc1	957741128	ILYYRTCONLWPAV-LLVKDONJSA-N	232.239	0.937	0	1	BCAF	
CC1(C)C[C@H](O)C[C@@](C)(O)/C1=C\C(=O)O	1857600476	ANZXXHVFAVKPRW-DUPLIJJLSA-N	214.261	0.929	0	1	BCAF	
O=C(O)[C@@]12CC3C[C@@](C(=O)O)(C1)C2C[C@@H]3O	1772634753	VNHOLXVNKJJPKN-MQYMTMINSA-N	226.228	0.323	0	1	BCAF	
N[C@H](O)CC[C@@H](N)Cc1ccc(O)cc1	34930554	VTBBVHAOBBELOH-MWLCHTKSSA-N	210.277	0.319	0	1	BCAF	in-vitro
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1C[C@@H](O)CCN31	139490683	XBTUEUZQDYSZCE-BLFANLJRSA-N	233.267	0.376	0	1	BCAF	
Cc1ccccc1N1CC(=O)NS1(=O)=O	28469577	AVLNYNKQCWYLJU-UHFFFAOYSA-N	226.257	0.176	0	1	BCAF	
COC(=O)[C@H]1[C@H]2CNC[C@@H](C2)c2cccc(=O)n21	101038915	ASHKGQSWULXZOV-KBVBSXBZSA-N	248.282	0.269	0	1	BCAF	
CCOC(=O)CSc1nncc2cncn12	29415366	CPGHKZQCUMCXJD-UHFFFAOYSA-N	238.272	0.780	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@H]1CCC[C@@H]1CO	26144570	VUTZTYWHHOKOPI-RKDXNWHRSA-N	248.286	0.528	0	1	BCAF	
Cc1n[nH]c(=O)n1CCCn1ccnc1	69059840	JGYUAJAJTMOGFJ-UHFFFAOYSA-N	207.237	0.167	0	1	BCAF	
O=C(O)C=C[C@@H](O)CCCCCCO	2356581188	OAKQXDBQNMCTKD-VIFPVBQESA-N	202.250	0.931	0	1	BCAF	
CCOC(=O)c1cc2c(cn1)[C@@H](CCO)NC2	61943211	AIADEKXHGUKHQN-SNVBAGLBSA-N	236.271	0.785	0	3	BCAF	
NC(=O)c1nonc1NC(=O)Nc1ccccc1	82053141	SWWHPQYSCROQDM-UHFFFAOYSA-N	247.214	0.813	0	1	BCAF	
C[C@H](O)CC/C=C/CC(=O)NCC(=O)O	1561528190	KRIBVCCEURGKBW-KHVHVRLGSA-N	215.249	0.295	0	1	BCAF	
CC(C)CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O	13415870	IGZIEGLOLSUNTO-VHSXEESVSA-N	224.304	0.912	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1\C[C@]1(CO)CF	29123905	RVJJMCCKPKGPMS-HVUAZKLTSA-N	249.249	0.601	0	1	BCAF	
CC(C)C(NC(=O)[C@H](N)CCC(=O)O)=C(O)O	69486892	OTLZBYQAEUTRKQ-ZCFIWIBFSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
N[C@@H]1Cc2ccccc2C[C@@H]1P(=O)(O)O	62154026	GVPWIQYBKYBWJG-ZJUUUORDSA-N	227.200	0.659	0	1	BCAF	
CCOC(=O)COC1=NS(=O)(=O)OC(C)=C1	299827669	GXUFZUKCBVLTBS-UHFFFAOYSA-N	249.244	0.143	0	1	BCAF	
Cc1cnc2[nH]c(C[C@H](O)CC(=O)O)nc2c1	586890888	PFGLFJXGHKGDDD-ZETCQYMHSA-N	235.243	0.644	0	1	BCAF	
N=c1cc[nH]cc1-c1nc2cc(N)ncc2[nH]1	587249496	NAKPXTUSOKJNFA-UHFFFAOYSA-N	226.243	1.015	0	1	BCAF	
COCc1nc2nc(O)nc(O)c2cc1C	587553389	BETNIXOCFKTNPV-UHFFFAOYSA-N	221.216	0.891	0	1	BCAF	
Cc1cc(=O)n2c(n1)NC(=N)N[C@@H]2c1ccco1	1857654411	YQSCMHKGEPHPNV-VIFPVBQESA-N	245.242	0.641	0	1	BCAF	
Cn1c(C(=O)O)c(C(N)=O)c(=O)c2ccccc21	14508087	CGKCBYCUHQKZMN-UHFFFAOYSA-N	246.222	0.336	0	1	BCAF	
CCCCNC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	17211213	IYWLRXVCEZKPBZ-JLIMGVALSA-N	241.287	0.781	0	1	BCAF	
C=CC=C1CO[C@]2(OC)CC[C@H](O)[C@@H](O)[C@@H]12	2356337276	WWUDJTFAAXAXAE-IRCOFANPSA-N	226.272	0.604	0	1	BCAF	
C[C@@H](Oc1cccn2ncnc12)C1=NCCN1	27713569	BESOKFXDLLERIJ-MRVPVSSYSA-N	231.259	0.498	0	1	BCAF	
COc1cc(C(=O)O)c(O)c2c1OCO2	3201082	CYZVRAUHGNBXIO-UHFFFAOYSA-N	212.157	0.828	0	1	BCAF	biogenic,in-vitro
Cc1cn([C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]c1=O	40767475	PJXQNYATEYPQCU-JGVFFNPUSA-N	240.234	0.252	0	1	BCAF	
CCCN(CCC)[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1O	299807352	XWDNYDMLSMQFJE-NOOOWODRSA-N	229.320	0.130	0	1	BCAF	
CCN1CC2=C(C1=O)[C@@H](c1ccco1)NC(=O)N2	653745128	JTJZCCGCRDHTTP-SNVBAGLBSA-N	247.254	0.750	0	1	BCAF	
COc1ccc2nc(C[C@@H](C)O)[nH]c2n1	586893076	TWTVCXXRUQKUJQ-ZCFIWIBFSA-N	207.233	0.890	0	1	BCAF	
O=C(O)CCc1ccc2c(O)nc(O)nc2n1	587561420	QNHJKRPEWPZHQH-UHFFFAOYSA-N	235.199	0.453	0	1	BCAF	
COC(=O)Cc1cc2c(O)nc(O)nc2nc1C	587559997	SLDDKLFYYIVVCD-UHFFFAOYSA-N	249.226	0.460	0	1	BCAF	
CS[C@@H](C[PH](O)(O)C(C)=N)C(=O)O	169726910	OZIBTBMCPSCGSX-YFKPBYRVSA-N	227.222	0.364	0	1	BCAF	
C[C@H](O)CC[C@@H](O)C=CCCC(=O)O	2356324138	GWMRDCNMZJBGOG-IUCAKERBSA-N	202.250	0.929	0	1	BCAF	
COC(=O)[C@@H](C)NC(=S)Nc1ccccn1	26575120	IMEYGNNTAOVHPM-SSDOTTSWSA-N	239.300	0.930	0	1	BCAF	
Oc1noc2cc(CCc3nn[nH]n3)ccc12	169348046	UYGMCOJDLBGYEQ-UHFFFAOYSA-N	231.215	0.832	0	1	BCAF	
C[C@@H]1C[C@@H]2C[C@H](O)C[C@@H](O)[C@@H]2C(=O)O1	2356535337	VUWNQHJCILYZPN-SYHAXYEDSA-N	200.234	0.070	0	1	BCAF	
CC[C@]1(O)C(=O)c2c(O)cccc2C[C@H]1O	2356641284	KWQMFOOHNYPCHI-BXKDBHETSA-N	222.240	0.633	0	1	BCAF	
COC(=O)[C@H](C(C)C)[N@@]1C[C@@H]1C(=O)OC	1857546861	BCTWIURBSTWDKB-FYBVGQRMSA-N	215.249	0.041	0	1	BCAF	
Cn1c(=O)c2c3ccccc3n(C)c2n(C)c1=O	1857563	OAYVAYZBLXIWAA-UHFFFAOYSA-N	243.266	0.729	0	1	BCAF	
N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	8379856	KCYCGNHQFGTGSS-UWVGGRQHSA-N	246.266	0.302	0	1	BCAF	in-vitro
CC(O)=C1C(=O)N(C)C(=S)N(C)C1=O	103921325	LKRWKJYALCIMCL-UHFFFAOYSA-N	214.246	0.034	0	1	BCAF	
C/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	59659247	HQDBMDGXEZLSNK-VUHVRTRXSA-O	230.284	0.655	0	1	BCAF	in-vitro
Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12	117792491	ZQBPJFFFPKDRPP-XLDPMVHQSA-N	248.286	0.379	0	1	BCAF	
C[C@H](O)C=C[C@@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2	2356534848	KENVUEOHDFOVNA-RYDUCSDGSA-N	240.299	0.813	0	1	BCAF	
O=C1c2c(O)cccc2[C@H]2CNCCN12	34428892	NROXZHMZQQOHQD-MRVPVSSYSA-N	204.229	0.492	0	1	BCAF	
CCOC(=O)[C@@H]1C=C(Br)NO1	225795177	COGGSWRTKUTWCM-BYPYZUCNSA-N	222.038	0.689	0	1	BCAF	
CCNc1nc(N2CCN(C)CC2)ncc1C	82201672	ORAAHQDSECPJJB-UHFFFAOYSA-N	235.335	0.969	0	1	BCAF	
C[C@H](O)[C@H](CCCO)O[C@H]1CC[C@H](O)[C@H](C)O1	238758993	GGFQQJLKEHWFOQ-HTFCKZLJSA-N	248.319	0.411	0	1	BCAF	
C=C(NC(C)=O)c1nc2cnncc2[nH]1	587204463	VHTWTQDSJQGUTM-UHFFFAOYSA-N	203.205	0.460	0	1	BCAF	
Nc1nc(N)c2ncn([C@@H]3CCC[C@H]3O)c2n1	12405773	BCHSDZWYFZFOEU-PHDIDXHHSA-N	234.263	0.077	0	1	BCAF	
C[C@@H]1COC[C@H]1CN1CCCN/C1=C\[N+](=O)[O-]	103291982	ZYCANBPHYXSTKJ-ZDQCJSPPSA-N	241.291	0.640	0	1	BCAF	
Cc1cc(C)n(-c2nc(O)nc(O)n2)n1	103189130	YUGKNVDKYPVWCA-UHFFFAOYSA-N	207.193	0.085	0	1	BCAF	
CC(C)(C)C(=O)OCC[C@H](N)C(=O)O	80053788	HIUDJUAGHJOLBQ-LURJTMIESA-N	203.238	0.378	0	1	BCAF	
COC(=O)C1=C[C@@H](C)C[C@H]2CC[C@@H](O)[C@@]12O	1857667869	ORSSYGLEOAUGLC-PUJIEXKFSA-N	226.272	0.628	0	1	BCAF	
CCSc1nn(CCO)c(=N)s1	101853731	UROQTBYNZUFABI-UHFFFAOYSA-N	205.308	0.528	0	1	BCAF	
CC[C@@H]1C(=O)N(CC)[C@@H]2SC=NN2C1=O	28767591	ATWIUZYTABTZBN-MUWHJKNJSA-N	227.289	0.677	0	1	BCAF	
CC(C)[C@@](C)(O)c1nc2c(O)ncnc2[nH]1	586889337	MPMCHSYEXOXTFI-SNVBAGLBSA-N	222.248	0.922	0	1	BCAF	
CNCCCNCCCCNCCCNC	13604280	RHMQCHCWNFTZMN-UHFFFAOYSA-N	230.400	0.165	0	1	BCAF	
CC(C)N1C(=O)N(C)[C@@H]2[C@@H]1N(C)C(=O)N2C	526473	YUUKQCUBWIBWJV-HTQZYQBOSA-N	226.280	0.412	0	1	BCAF	
CNC(=O)c1ccccc1NCC1=NCCN1	26725705	SPDFYEGKQZMPHC-UHFFFAOYSA-N	232.287	0.460	0	1	BCAF	
C[C@H]1[C@@H](c2cccc(O)c2)[C@]1(N)C(=O)O	29215554	DSHSYRJOPQVLHN-IHBFAXJASA-N	207.229	0.908	0	1	BCAF	
CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@H](O)[C@@H]1O	103205289	KQJGPGHQDDZVHJ-JMRRKZTASA-N	244.287	0.131	0	1	BCAF	
C/C=C(/C)C(=O)O[C@H]1CCN2CC[C@H](CO)[C@H]12	238768710	JVBOUYIVPAHNGB-UBVZEVQESA-N	239.315	0.951	0	1	BCAF	
C[C@H](Cc1nc2c(N)ncnc2[nH]1)N(C)C	587192520	VBCRABNAVSWXAO-ZCFIWIBFSA-N	220.280	0.428	0	1	BCAF	
CCOC(O)=C(C(C)=N)[C@@H]1CC(=O)NC1=O	1857741996	FVDPRFBYEPTAKA-LURJTMIESA-N	226.232	0.495	0	1	BCAF	
CO[C@H]1O[C@@H]2CO[C@@]1(OC)[C@@H]1OC(C)(C)O[C@@H]21	31871423	VBOFPGLFXWCGQY-BIIVNPBRSA-N	246.259	0.251	0	1	BCAF	
CC(C)(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1	114197046	KOFSTHKYIBCVEC-MRVPVSSYSA-N	235.335	0.894	0	1	BCAF	
O=c1cc(NNc2ccc(O)cc2)[nH]c(=O)[nH]1	146454564	VTRNHIKIDFMCGP-UHFFFAOYSA-N	234.215	0.208	0	1	BCAF	
Cn1cc(-c2ccncc2/C=C\C(N)=O)cn1	584627429	SAMVZXRRXPSQOE-IHWYPQMZSA-N	228.255	0.981	0	1	BCAF	
C[C@@H](Cc1nc2ncc[nH]c-2n1)N(C)C	587192677	ZAFVLBAHFGVRFC-ZETCQYMHSA-N	205.265	0.797	0	1	BCAF	
COC(=O)c1n[nH]n(Cc2ccccc2)c1=O	101530885	XCAQHXNEVFCKOR-UHFFFAOYSA-N	233.227	0.406	0	1	BCAF	
COc1ccc(O[C@@H]2C(=O)NN=C2C)cc1	101860790	GUCRTJFYJXQLJD-JTQLQIEISA-N	220.228	0.948	0	1	BCAF	
O=c1c2[nH]c(=S)[nH]c2nc2n1CCS2	138960692	JUNPWXROWUVJAT-UHFFFAOYSA-N	226.286	0.888	0	1	BCAF	
O=C1c2cc(O)ccc2-c2nc3nonc3nc21	141906693	WLLKMNNUEOOMFS-UHFFFAOYSA-N	240.178	0.930	0	1	BCAF	
CCC[C@H]1OC[C@@H](O)[C@@H]([C@](C)(O)[C@H](C)O)O1	238737740	HFCHTYBDKYUYFD-HPENLJRUSA-N	234.292	0.021	0	1	BCAF	
CC(C)n1cnc2c(Nc3nnn[nH]3)ncnc21	98084596	VWCMLGYDALUJQT-UHFFFAOYSA-N	245.250	0.664	0	1	BCAF	
Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1	992159	GUXRQFHISNGRJE-JXMROGBWSA-N	248.307	0.663	0	3	BCAF	
CCNC(=S)Nc1cc(-n2cccn2)ncn1	1772573121	SNFSZMBIUFTQHP-UHFFFAOYSA-N	248.315	0.969	0	1	BCAF	
O=c1cc(CO)cc2n1C[C@H]1CNC[C@@H]2C1	13686257	XEGIBXIZNONLNZ-ZJUUUORDSA-N	220.272	0.047	0	1	BCAF	
O=C1N[C@@H]2CCC(=O)N2[C@@H]1Cc1ccccc1	27422184	OBRJNCVNOYGTEH-MNOVXSKESA-N	230.267	0.676	0	1	BCAF	
COC1=C(OC)/C(=C/Cn2ccnc2)OC1=O	103277342	PUWIPRQFWPLARP-BAQGIRSFSA-N	236.227	0.828	0	1	BCAF	
CC(=CC[C@]1(O)C[C@@H](C)OC1=O)CO	2356494255	XAOIFHGRVSLGQX-SCZZXKLOSA-N	200.234	0.382	0	1	BCAF	
O=C(C=Cc1ccc(O)cc1)OCCO	2356522744	RBPFUQFYWYCYPN-UHFFFAOYSA-N	208.213	0.941	0	1	BCAF	
CC[C@H](O)C[C@H](O)CC[C@H]1OC(=O)[C@H]1C	2356573640	VPQIWJPLJXTRDO-AXTSPUMRSA-N	216.277	0.850	0	1	BCAF	
C[C@@H]1CN2C(=O)c3cc4c(cc3O[C@H]2O1)OCO4	72175581	VZJNRUUPVITVOZ-SREIQFSDSA-N	249.222	0.952	0	1	BCAF	
O=C1C=C2C[C@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31	70450872	OHLFUILALUNTGR-ZPFDUUQYSA-N	235.283	0.600	0	1	BCAF	biogenic,in-vitro
C/C=C(/C)C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@H]12	85860288	JVBOUYIVPAHNGB-FZJWOPFUSA-N	239.315	0.951	0	1	BCAF	
C[C@H](O)[C@H](CCCO)O[C@@H]1CC[C@H](O)[C@H](C)O1	238735159	GGFQQJLKEHWFOQ-UHFZAUJKSA-N	248.319	0.411	0	1	BCAF	
N#C[C@@H](N=Nc1ccccc1C(=O)O)C(N)=O	263608962	UNDKEVCLMKXDGZ-MRVPVSSYSA-N	232.199	0.846	0	1	BCAF	
CCOC(=O)Cc1ccc2c(O)nc(O)nc2n1	587559137	FOBBIMBRTVPVCD-UHFFFAOYSA-N	249.226	0.542	0	1	BCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1	586887103	HEBIDFQIFMLYAY-HTQZYQBOSA-N	240.190	0.181	0	1	BCAF	
N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O	1857633854	RKVSHHVBUFXVQV-YUMQZZPRSA-N	231.248	0.058	0	1	BCAF	
O=C1N[C@H](c2ccc(O)cc2)C(=O)N2CCC[C@H]12	2356411764	YRAFZFCIBRUNBN-GHMZBOCLSA-N	246.266	0.554	0	1	BCAF	
NC(=O)CC[C@@H]1NCc2ccccc2NC1=O	28956368	FBYPIHJQFVPXQQ-JTQLQIEISA-N	233.271	0.362	0	1	BCAF	
CC[C@H](C)C(=O)O[C@H]1CCN2CC=C(CO)[C@@H]12	2356473684	NSBSOFPYQQNEGC-DLOVCJGASA-N	239.315	0.951	0	1	BCAF	
CC[C@H](O)C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O1	2356519598	IQBNPOCCTRIDCK-XFWSIPNHSA-N	216.277	0.850	0	1	BCAF	
CN1C[C@@H](O)C[C@H]1c1nc(-c2cnccn2)no1	2356852037	QMOFIWLUGAMEPO-CBAPKCEASA-N	247.258	0.264	0	1	BCAF	
O=C(O)Cc1cccc2nc(O)c(O)nc12	36311487	PGDDLNGALMYVNU-UHFFFAOYSA-N	220.184	0.668	0	1	BCAF	
Oc1nc(S)nc2c(Cl)cnn12	96928239	UXRWJLFOANVOQU-UHFFFAOYSA-N	202.626	0.772	0	1	BCAF	
C[C@H]1COCc2cn(nn2)CC[C@@H](C)C(=O)N1	95663111	MRNKZGPGHCJHTA-BDAKNGLRSA-N	238.291	0.339	0	1	BCAF	
C[C@H]1c2cc3c(O)nc(O)nc3nc2CC[C@@H]1O	587561136	NXBVFXGCBXZZLT-CDUCUWFYSA-N	247.254	0.847	0	1	BCAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](O)C(=O)N1	5840846	CQOYTNXTYHLLHW-RNFRBKRXSA-N	237.192	0.459	0	1	BCAF	
CCC[C@@H](O)[C@H](O)/C=C/C(=O)NCC(C)C	13336231	DVFBBRGYRFXMCJ-AFPRHGJPSA-N	229.320	0.837	0	1	BCAF	biogenic,in-vitro
O=C(O)/C=C/C=C/CC[C@H](O)C[C@@H](O)CCO	14781127	ILXMCVVGRWTBIT-IZJZJYNMSA-N	244.287	0.458	0	1	BCAF	in-vitro
COC(=O)[C@@]12[C@@H]3O[C@](C)(O[C@@H]3C=C[C@H]1C)[C@@H]2O	2356489582	CMKNRAGJXTXODZ-LBVUIDBSSA-N	240.255	0.226	0	1	BCAF	
CC(=C[C@H](C)N=c1[nH]c(O)nc2[nH]cnc12)CO	2356491864	RFVXRLWAWHTENF-ZETCQYMHSA-N	249.274	0.219	0	1	BCAF	
O=C(O)CCC(NC(=O)[C@H]1CCCN1)=C(O)O	69487774	UCXBVSRLSXSQSU-ZCFIWIBFSA-N	244.247	0.005	0	1	BCAF	endogenous,in-vitro
O=C1c2cccnc2C(=O)[C@@H]2SCCN[C@@H]12	49088283	VMAGNVGODYEGIN-GZMMTYOYSA-N	234.280	0.534	0	1	BCAF	
CCC(=O)[C@H](C)Oc1ccc2c(c1)B(O)OC2	195364717	FHUPYCPRFSBNHB-QMMMGPOBSA-N	234.060	0.651	0	1	BCAF	
C[C@@H](NC[C@@H](N)P(=O)(O)O)c1ccccc1	653866717	LRYVOWVFITYCIO-SCZZXKLOSA-N	244.231	0.800	0	1	BCAF	
C=C1NNC(=O)/C(=C/c2ccc(N)cc2)N1	958527466	WASNZGIVOSLXOI-POHAHGRESA-N	216.244	0.305	0	1	BCAF	
O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1	14953969	FJABEDRGNJSWCC-UHFFFAOYSA-N	225.225	0.193	0	1	BCAF	in-vivo
COC(=O)c1cc(=O)nc2scc(C)n12	3030971	NOELKNGUNBYEGF-UHFFFAOYSA-N	224.241	0.851	0	3	BCAF	
COc1ccc(C(=O)[C@H](CO)n2cnnc2)cc1	29308003	GLLHSMZIRVAOFX-NSHDSACASA-N	247.254	0.703	0	1	BCAF	
Nc1cc2nc(C[C@H]3COCCO3)[nH]c2cn1	586910916	TZTAHNXTTHJQST-ZETCQYMHSA-N	234.259	0.498	0	1	BCAF	
COC(=O)/C=C1\Nc2ccccc2O[C@@H]1O	1857535734	YSJLLBZUISGYOK-JYKYSHPRSA-N	221.212	0.866	0	1	BCAF	
CCN1C(=O)c2cc(O)cc(O)c2C1=O	1772631698	JKFRIMYHRXXYCA-UHFFFAOYSA-N	207.185	0.714	0	1	BCAF	
Cc1cn([C@H]2C[C@@H](CO)C=C2F)c(=O)[nH]c1=O	13644693	OQXBCOVQEAORFZ-CBAPKCEASA-N	240.234	0.252	0	1	BCAF	
Nc1nc2c(Cc3ccccn3)c[nH]c2c(=O)[nH]1	13798523	MQHSZSQKICPGTQ-UHFFFAOYSA-N	241.254	0.819	0	1	BCAF	
COC(=O)[C@H]1C(=O)CC[C@@H]2CCC[C@@H]1N2C	169715094	IQFAJHCLARZCQB-ATZCPNFKSA-N	225.288	0.991	0	1	BCAF	
CN1C(=O)Nc2ccccc2[C@@]12NC(=O)NC2=O	3798077	WTRHXNHBRZONAP-LLVKDONJSA-N	246.226	0.156	0	1	BCAF	
OC1(c2nc3cnccc3[nH]2)CCOCC1	586912649	FLNLIBPODZGCEP-UHFFFAOYSA-N	219.244	0.956	0	1	BCAF	
CCCn1c(=O)n(CC)c(=O)c2c1ncn2C	14163	ICKASWYQERJTJJ-UHFFFAOYSA-N	236.275	0.327	0	1	BCAF	
CO[C@@]1(CCO)CC=CC[C@]1(CCO)OC	1854945	NYEKRPWBZXTXCS-VXGBXAGGSA-N	230.304	0.872	0	1	BCAF	
CC(=O)N[C@@H]1CC[C@H]2[C@@H](OC(C)=O)CCN2C1	4097046	UQNSGOYQGBXKSN-WOPDTQHZSA-N	240.303	0.291	0	1	BCAF	biogenic
CC(C)[C@@H](CCN(O)C=O)P(=O)(O)O	13644221	DFKLUTJHAPCQBM-SSDOTTSWSA-N	225.181	0.426	0	1	BCAF	
CC(=O)N1CCc2ccc(NC3=NCCN3)cc21	29389883	GZXYTUOQFFPXTO-UHFFFAOYSA-N	244.298	0.967	0	1	BCAF	
O=C1[C@H]2C[C@@H]3C=C[C@]2(O3)[C@@H]2OCCCN12	36386577	CCYRUHJYRXIXPO-GISOBZBCSA-N	207.229	0.289	0	1	BCAF	
C/C=C1/C(=O)O[C@H]2C[C@@H]1C(C(=O)OC)=CO2	169598745	OZAAZKVZLIUCSD-GCQQGHAPSA-N	224.212	0.909	0	1	BCAF	
COC(=O)CCN1C(=O)C=C(Cl)[S@]1=O	261164835	RRXAWLANFFUOPT-CQSZACIVSA-N	237.664	0.136	0	1	BCAF	
O=C1O[C@H](CCc2ccccc2)C[C@H](O)[C@H]1O	2356461517	JOLFMBNXTZRJJJ-GRYCIOLGSA-N	236.267	0.657	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@@H](O)[C@H](CC(C)=O)O1	2356598619	VNJOJEJARUEZQD-VPOLOUISSA-N	216.277	0.645	0	1	BCAF	
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O	5973054	TXGXIVBQPNUSRY-DDHJBXDOSA-N	248.319	0.412	0	1	BCAF	in-vivo
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1	13827585	CJVDASHOTFQIKU-AGIUHOORSA-N	235.283	0.494	0	1	BCAF	
CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O	28709087	OFOFOJMLEBUWJQ-IONNQARKSA-N	233.333	0.789	0	1	BCAF	in-vitro
CN1C(=O)CS(=O)(=O)[C@@H]1c1ccccc1	39205478	CEELHXPSUUMMFW-SNVBAGLBSA-N	225.269	0.572	0	1	BCAF	
Cc1nc(N)c2nnn(C[C@@H]3CCCCO3)c2n1	84688734	PRTSTGFHQAZRGD-QMMMGPOBSA-N	248.290	0.681	0	1	BCAF	
CCNC(=O)CCc1nc2cc(N)ncc2[nH]1	587229777	CUUAJBUITPWHLA-UHFFFAOYSA-N	233.275	0.609	0	1	BCAF	
CCOC(=O)[C@@H]1CSC(CC)=C(C(=O)O)N1	1857639380	YXKNSWHZWIJXLE-LURJTMIESA-N	245.300	0.961	0	1	BCAF	
CC[C@@H]1C(=O)OC[C@H]1C=C1C(=O)NC(=O)N1C	2356517511	MIIPHTPXCTWLLA-RQJHMYQMSA-N	238.243	0.251	0	1	BCAF	
C[C@@H]1CCC[C@@H](O)C=C[C@@H](O)C=CC(=O)O1	2356681849	HUZUQWCSNJQLCI-GMTAPVOTSA-N	226.272	0.936	0	1	BCAF	
CC(=O)N1CCC=C2C([C@H](C)O)=C[C@@H](O)[C@@H]21	2356747011	IYMNSGJJJFXKDP-UPZJHPNMSA-N	223.272	0.215	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@H](C)N)=C(O)O	69486215	KKNSFNYPKNFVJM-RITPCOANSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
NCCCC[C@@H](N)C(=O)N1CCCC1=C(O)O	69487467	FTNLDIGEFDKOQE-MRVPVSSYSA-N	243.307	0.350	0	1	BCAF	endogenous,in-vitro
CCn1c(=O)c(C(N)=O)c(N)c2cccnc21	26380832	DTVAMAYVNMYUKT-UHFFFAOYSA-N	232.243	0.098	0	1	BCAF	
COC(=O)NC(=S)NC(=O)NC(C)(C)C	28563306	GNKKTRZHKURQSE-UHFFFAOYSA-N	233.293	0.725	0	1	BCAF	
CC(=CC(=O)O)CC[C@@H](O)C(C)(C)O	2356592854	MUEMUGYSVXBBRL-MRVPVSSYSA-N	202.250	0.929	0	1	BCAF	
CCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@@H]1O	2356658014	BFIDNRPVSXOGQW-WDCWCFNPSA-N	244.287	0.131	0	1	BCAF	
C[C@H](O)C[C@H]1OC(=O)c2c(O)cccc2[C@H]1O	2356847802	OZPPUNAJNKTRIL-PTHKFVFGSA-N	238.239	0.736	0	1	BCAF	
Cc1ccc(NC(=O)NC2=NC(=O)CN2C)nc1	49778378	IVPKKLVYDLVEIX-UHFFFAOYSA-N	247.258	0.340	0	1	BCAF	
C[C@H]1CC=NN1c1ccncc1S(N)(=O)=O	49853498	LMKCKKHGIIIBOX-ZETCQYMHSA-N	240.288	0.313	0	1	BCAF	in-vivo
COCCn1c(=S)[nH]c(=O)c2[nH]cnc21	89469611	VXTADZREIUKIHH-UHFFFAOYSA-N	226.261	0.429	0	1	BCAF	in-vitro
NCCOCc1nc2ccc(CO)cc2[nH]1	587246349	PVVXRRHSILMJPB-UHFFFAOYSA-N	221.260	0.531	0	1	BCAF	
O=Cc1c(O)ccc2c3c(c(=O)oc12)CNCC3	1857575415	XWGZMWOUIISFRF-UHFFFAOYSA-N	245.234	0.957	0	1	BCAF	
COC[C@@H](COS(N)(=O)=O)C(C)C	12471235	GAOLMYRKNHDZRF-ZETCQYMHSA-N	211.283	0.125	0	3	BCAF	
COC[C@H](C)[C@]1(O)OC(=O)C=C1OC	14638503	XAVWWBQJIQTIEU-RCOVLWMOSA-N	202.206	0.045	0	1	BCAF	
CCNc1ncc2ncc(=O)n(CCOC)c2n1	4238719	VLBCVWVMZHGYGX-UHFFFAOYSA-N	249.274	0.265	0	1	BCAF	
Cc1c2c(nn1C)C(=O)N1CCC[C@H]1CN2	26567982	MSQPVJINHPREHY-QMMMGPOBSA-N	220.276	0.759	0	1	BCAF	
CC[C@@H](C)[C@H](N)C(=O)NC(C)=C(O)O	100386962	LIAIKPXYKFUKSD-VDTYLAMSSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CSCC[C@@H](N)C(=O)NC(C)=C(O)O	100387547	QBYJQSQFZTTYNR-ZCFIWIBFSA-N	220.294	0.488	0	1	BCAF	endogenous,in-vitro
Clc1ccc(N2C[C@@H]3C[C@@H]2CN3)nn1	100921382	RDBYUTPLHXVJKE-NKWVEPMBSA-N	210.668	0.681	0	1	BCAF	
CC1(C)O[C@H]2[C@@H](O1)[C@H](O)CN1CCS[C@@H]21	169290612	YMPIJENZXNREPV-XGEHTFHBSA-N	231.317	0.256	0	1	BCAF	
O=C(O)[C@@H]1CCCN(C(=S)S)C1	299844672	PVMORNCKYMOOTR-RXMQYKEDSA-N	205.304	0.998	0	1	BCAF	
OC1(c2nc3cccnc3[nH]2)CCOCC1	586913638	OIUZDSXXIVTXQN-UHFFFAOYSA-N	219.244	0.956	0	1	BCAF	
CSc1c(CC(=O)O)[n+](C)cn1C	653842769	NNTDFLAHYKBOEQ-UHFFFAOYSA-O	201.271	0.199	0	1	BCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H](C)C[C@H](O)C=C1	2356327784	IGZKYXHLVMUBGS-GDPRMGEGSA-N	240.255	0.727	0	1	BCAF	
COCCNc1nn2nnnc2c2ccccc12	20579974	POCBOZVUJQVRJZ-UHFFFAOYSA-N	244.258	0.731	0	1	BCAF	
CC(=O)OCC1=CCN2CC[C@H](OC(C)=O)[C@@H]12	2356705129	WIDNPNFLUCYNMB-NWDGAFQWSA-N	239.271	0.496	0	1	BCAF	
O=C1Nc2ccccc2C(=O)N2CC[C@@H](O)[C@@H]12	8300697	VDJNQJCBECESAX-ZJUUUORDSA-N	232.239	0.214	0	1	BCAF	biogenic
C[C@H]1Nc2ncc(Cl)cc2S(=O)(=O)N1	45390965	JDUOVBWJFUJHPO-BYPYZUCNSA-N	233.680	0.785	0	1	BCAF	
COc1cccc(CCc2cc(=O)c(=O)[nH][nH]2)c1	95586377	RPPHASUEWQGCLO-UHFFFAOYSA-N	246.266	0.857	0	1	BCAF	
C[C@@H]1C/C=C\[C@H](O)C/C=C\[C@@H](O)CC(=O)O1	238786886	WIRADFMHKYOZSJ-OXZYUDKMSA-N	226.272	0.936	0	1	BCAF	
COC(=O)[C@@H]1C(=O)CC[C@@H]2CCC[C@@H]1N2C	169715093	IQFAJHCLARZCQB-QXEWZRGKSA-N	225.288	0.991	0	1	BCAF	
CNC(=O)c1nnn(Cc2ccccc2)c1S	1649523	HOOFRPVVOALMQR-UHFFFAOYSA-N	248.311	0.975	0	1	BCAF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2O	2356413641	HEPIMNSIVYQQNN-XWMFUOCPSA-N	200.234	0.070	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCN1Cc1ccncc1	59323732	ZWPPNPUKTOZZRX-CSKARUKUSA-N	220.232	0.562	0	1	BCAF	
Nc1ncnc2c1ccn2[C@@H]1CC[C@H](O)[C@@H]1O	27722884	ZBLFXLSZACFGJX-HRDYMLBCSA-N	234.259	0.070	0	1	BCAF	
COc1ccc2c(c1)[C@]1(O)CCN(C(C)=O)[C@@H]1N2	95626169	VADOSKJWFKUPQF-QWHCGFSZSA-N	248.282	0.887	0	1	BCAF	in-man
CO[C@H]1[C@H](C)O[C@H](O)[C@@H](OC)[C@]1(C)OC	238731956	HHISDDYPOXZZDO-GENCIFFESA-N	220.265	0.159	0	1	BCAF	
C[C@H](CCc1nc2c[nH]c(=N)[nH]c-2n1)CC(=O)O	587963168	PGPXUUGGOKAFAR-ZCFIWIBFSA-N	249.274	0.760	0	1	BCAF	
COC(=O)c1ccc2nc(COCCN)[nH]c2c1	587246239	NBCGSEMCQZIHGX-UHFFFAOYSA-N	249.270	0.825	0	1	BCAF	
C/C(N)=C/[C@@]1(C)c2nn(C)cc2CCN1C	963953801	DGPQHTBIYCMQPN-UPZNUWHASA-N	220.320	0.986	0	1	BCAF	
NS(=O)(=O)Oc1ccc(-n2ccnc2)cc1	13731148	ROUZDSKVDAJULO-UHFFFAOYSA-N	239.256	0.455	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C(=O)O	169343357	WNZRZDOZYWFTOC-JGKVKWKGSA-N	225.244	0.311	0	1	BCAF	
CC(=O)NCCCCCOC(=O)[C@@H](C)O	2356720049	OWGSCFXHUSTPCK-MRVPVSSYSA-N	217.265	0.217	0	1	BCAF	
C[C@](O)(CO)[C@H]1Cc2cc(CO)ccc2O1	2356834373	KBIBBICNPJVQNP-NEPJUHHUSA-N	224.256	0.226	0	1	BCAF	
CO[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCC[C@@H]13	139504104	WVMWAKXGCJZROF-KQXIARHKSA-N	235.283	0.864	0	1	BCAF	
CCC[C@@H](O)[C@H](O)[C@H]1CC(OC)=CC(=O)O1	238772827	YLHOHANRUSKHKO-KKZNHRDASA-N	230.260	0.354	0	1	BCAF	
O=c1cccc2n1C[C@H]1C[C@@H]2CN2CC[C@H](O)[C@H]12	238779579	XMUPBUHYLHBBMH-KLTVKPSUSA-N	246.310	0.401	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2cccc(F)c2[nH]1	586889188	JVLOZUYHALVTAQ-CBAPKCEASA-N	226.207	0.089	0	1	BCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@@H](O)[C@H]2O	2356793232	HBWGWYUAYZISMX-MUWHJKNJSA-N	240.211	0.087	0	1	BCAF	
CC(=O)[C@H](C)Oc1ccc2c(c1)B(O)OC2	195351613	XAOLARAFQGZJQN-QMMMGPOBSA-N	220.033	0.261	0	1	BCAF	
CS(=O)(=O)Nc1ccc([C@@H](N)N=O)cc1	958568708	WAFKAQKZYBGXEM-QMMMGPOBSA-N	229.261	0.782	0	1	BCAF	
N[C@H](N=O)C(=O)NCc1ccc(F)cc1	957654786	TXNDFWRVUNYKJK-MRVPVSSYSA-N	211.196	0.493	0	1	BCAF	
CCN1C(=O)c2ccccc2[C@@]12CC(=O)NC2=O	13651383	MNGDSRTUYBWZMW-CYBMUJFWSA-N	244.250	0.404	0	1	BCAF	
CO[C@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@@H]2C)[C@@H]1O	14416154	SIPAIUPZIOADCS-BGJNVIQHSA-N	232.232	0.423	0	1	BCAF	
COC(=O)/C(=C/c1ccccc1)Cn1cnnn1	169321218	YVWLBWOWRNABPT-YRNVUSSQSA-N	244.254	0.930	0	1	BCAF	
C[C@H](O)C[C@H](O)C[C@H]1CCCC(=O)O1	2356325077	MRFXFWDDKXBNOQ-XHNCKOQMSA-N	202.250	0.604	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@H](C=CC)[C@@H](O)[C@@H]2O	2356405655	ZVRUDYNVKYYNCW-FTLITQJKSA-N	224.212	0.008	0	1	BCAF	
COCCN1Cc2cccc(C(N)=O)c2C1=O	117351096	ZWBARJOHZLFHQL-UHFFFAOYSA-N	234.255	0.388	0	1	BCAF	
CO[C@@H]1c2c(O)cccc2[C@@H](O)C[C@H]1O	2356720179	SKOOUDDDHRCSDZ-NGZCFLSTSA-N	210.229	0.878	0	1	BCAF	
C[C@@H](O)/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2	40380112	KENVUEOHDFOVNA-UBWOXQOUSA-N	240.299	0.813	0	1	BCAF	
NC(=O)c1cccc2[nH]c([C@@H]3CCC(=O)N3)nc12	40861856	IOHRTULIGFHGAL-QMMMGPOBSA-N	244.254	0.613	0	1	BCAF	
CC(C)(CO)COc1nc(N)nc2c1CCC2	653739795	XMHWEFSRKGEIKU-UHFFFAOYSA-N	237.303	0.945	0	1	BCAF	
O=NCc1ccc2c(O)nc(O)nc2n1	587369573	LGFRNMIRHRBEEY-UHFFFAOYSA-N	206.161	0.702	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccnc(OC)c2[nH]1	587235013	KOOZQKXIDIJURR-BQBZGAKWSA-N	246.270	0.816	0	1	BCAF	
C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O	169348051	CGTALJWGXQTLPE-RXMQYKEDSA-N	242.256	0.658	0	1	BCAF	
C[C@@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1	9306890	XHUGXCVNAGWNCV-HKMLNRKSSA-N	200.234	0.380	0	1	BCAF	
C/C=C/CON1C(=N)NC(=N)NC1(C)C	45186599	KXAYRWLRLANBHP-SNAWJCMRSA-N	211.269	0.595	0	1	BCAF	
CNC(=O)O[C@H]1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100660210	ZMXUEEVRCMPQPF-RZKMHQGSSA-N	223.228	0.664	0	1	BCAF	
Nc1coc(C(=O)N2C[C@@H]3CNC[C@@H]3C2)c1	141989180	YMTSIWYNURBYAS-OCAPTIKFSA-N	221.260	0.153	0	1	BCAF	
C=C1C=C(C)N2NC(CCC(=O)O)=NC2=N1	958004466	AXBZTLSASDRHKI-UHFFFAOYSA-N	220.232	0.857	0	1	BCAF	
CO[C@@H](O)/C=C(/C)O[PH](O)(OC)OC	1144940050	ZORLPBUXCRYBTR-KXTMECRCSA-N	228.181	0.567	0	1	BCAF	
CCCC=C1OC(=O)[C@@H]2[C@@H]1CC[C@H](O)[C@@H]2O	2356450995	QRVHUUNKDBVOOC-MKHNBGRSSA-N	226.272	0.975	0	1	BCAF	
CC[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@H](C)C(=O)O	2356669542	GQRHWZJLXPDUAP-HQCZOREISA-N	234.292	0.226	0	1	BCAF	
C[C@@H](O)C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356805218	ZQEPHXRTYHLRFV-HZGVNTEJSA-N	238.239	0.950	0	1	BCAF	
CCC(=O)[C@H](C)[C@H](O)C=C[C@](C)(O)[C@@H](C)O	2356809641	ARSRADVFWDFHKN-SPFNVWMYSA-N	230.304	0.651	0	1	BCAF	
CCC[C@@H]1O[C@@H]2CCCC(=O)[C@H]2C(=O)[C@@H]1O	2356814537	CINUSHZZDRNYMQ-LMLFDSFASA-N	226.272	0.853	0	1	BCAF	
CC(C)(O)[C@H]1C[C@@H](CC2=CC(=O)OC2)C(=O)O1	2356857361	SHQPMLDXEVZSHP-RKDXNWHRSA-N	240.255	0.562	0	1	BCAF	
CN1C(=O)/C(=C\c2cccnc2O)NC1=S	474609287	OTFXXJPDQWSZNH-FNORWQNLSA-N	235.268	0.475	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@H](C(F)(F)F)CC1=O	13559042	YIXBPAQLYOOJEI-PHDIDXHHSA-N	238.209	0.661	0	1	BCAF	
CC1=C[C@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1	195133393	WONHXFFEUTVEGY-HNBLOZHYSA-N	234.255	0.158	0	1	BCAF	
COc1cc(C(=O)CCO)cc(O)c1OC	200787035	GEBWXMCCQWXQLP-UHFFFAOYSA-N	226.228	0.975	0	1	BCAF	
O=S1(=O)NCc2ccc3cccnc3c2N1	201609695	NESUBQPMEFTEQI-UHFFFAOYSA-N	235.268	0.995	0	1	BCAF	
CCO[C@H]1OC(=O)C(Cl)=C1N1CCOCC1	3903565	MPXQKBTYZMVTAW-JTQLQIEISA-N	247.678	0.688	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1CCO[C@@H]1C	103291939	PBPIOANNQZKCIL-KCLFSUMYSA-N	215.253	0.296	0	1	BCAF	
C[C@H]1OC2(CCN(C)CC2)[C@@H]2OCCO[C@@H]12	29340865	FROBDHKDEHWHJI-OUAUKWLOSA-N	227.304	0.654	0	1	BCAF	
O=C(O)[C@@H]1C[C@H](CCP(=O)(O)O)CCN1	27901243	NUBNQYZEKIMEPM-BQBZGAKWSA-N	237.192	0.007	0	1	BCAF	
Cc1cc(=O)oc2c1c(CC(=O)O)nn2C	27626011	PGSPUGJXCAWALS-UHFFFAOYSA-N	222.200	0.462	0	1	BCAF	
O=C(NO)Nc1ccc(NC(=O)NO)cc1	29048933	AAGCROWGMVRBQK-UHFFFAOYSA-N	226.192	0.708	0	1	BCAF	
C[C@H](O)c1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2	28572250	VFLUBEQSNNICTK-WCABBAIRSA-N	233.315	0.858	0	1	BCAF	
C[C@@H]1OC(=O)c2c(O)ccc(CO)c2[C@H]1O	2356594718	ZHWRNRQCZZTGIO-RRAGMBSWSA-N	224.212	0.477	0	1	BCAF	
CC(C)CC(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12	85924589	SWCIESZPKCXJQZ-DGCLKSJQSA-N	239.315	0.951	0	1	BCAF	
CC(C)[C@](C)(O)c1nc2c(O)nc(O)nc2[nH]1	586885744	CVPYRLRNTZTGAE-JTQLQIEISA-N	238.247	0.628	0	1	BCAF	
COc1ccc(C2=C[C@H](CN)ON2)cc1	958574791	GXOLCWFRLKMWNX-SNVBAGLBSA-N	206.245	0.898	0	1	BCAF	
COc1ccc([C@H](O)P(=O)(O)O)cc1	26292368	QXKKQXRTAGJQKZ-MRVPVSSYSA-N	218.145	0.864	0	1	BCAF	
NCC[C@H]1CNC([C@@H]2COc3ccccc3O2)=N1	66167008	RNRSXUDDRUOAHJ-CABZTGNLSA-N	247.298	0.546	0	1	BCAF	
C[C@H]1O[C@@H]2C[C@H]1Oc1ncc(F)c(=O)n12	72136140	LGAIBGLPWYIWLU-QPPQHZFASA-N	212.180	0.451	0	1	BCAF	
COC(=O)[C@@]12[C@@H]3O[C@](C)(O[C@H]3C=C[C@H]1C)[C@H]2O	2356489583	CMKNRAGJXTXODZ-XQVDQGTBSA-N	240.255	0.226	0	1	BCAF	
Nc1ncnc2c1nnn2Cc1ccccc1F	9477	KTLXGCHQSGMAOF-UHFFFAOYSA-N	244.233	0.991	0	1	BCAF	
C=C(O[C@@H]1C=C(C(=O)O)CC[C@H]1O)C(=O)O	28006662	PHVHDUXTKOMLIZ-HTQZYQBOSA-N	228.200	0.136	0	1	BCAF	
CCCCCS(=O)(=O)N[C@@H]1CCOC1=O	28388057	NLUZYZHJZKPTKC-MRVPVSSYSA-N	235.305	0.412	0	1	BCAF	
CCOC(=O)[C@@H](C)C(=O)c1cnccn1	34064913	OZAKNQDWDCGXHG-ZETCQYMHSA-N	208.217	0.859	0	1	BCAF	
CCCCNC1=N[C@H]2C[C@H](C)[C@H](O)[C@H](O)[C@@H]2O1	40461415	NSMUZJFVLPCEBO-AJBSGBCOSA-N	242.319	0.261	0	1	BCAF	
CCC[C@@H](Nc1cc(N)nc(N)n1)C(=O)O	82060688	NNKYKTHRUAEZJQ-RXMQYKEDSA-N	225.252	0.306	0	1	BCAF	
Nc1nccc2cc(C[C@@H](N)C(=O)O)ccc12	87721856	VYOXWSYCVMFVEP-SNVBAGLBSA-N	231.255	0.771	0	1	BCAF	
O=C(c1occc1F)N1C[C@@H]2CNC[C@@H]2C1	95579683	WXFJHDPNAFRAND-OCAPTIKFSA-N	224.235	0.710	0	1	BCAF	
COP(=O)(OC)[C@@](C)(O)P(=O)(O)O	143984207	JJQBGFUZRWYZGF-BYPYZUCNSA-N	234.081	0.316	0	1	BCAF	
C[C@H]1CCC[C@@H](O)C=C[C@H](O)C=CC(=O)O1	253664896	HUZUQWCSNJQLCI-AXFHLTTASA-N	226.272	0.936	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(F)cc2[nH]1	586887911	GXAQKNRRTJHNBJ-BDAKNGLRSA-N	226.207	0.089	0	1	BCAF	
C[C@H](O)[C@H](O)C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O	2356374780	GCQCPDARGFUABN-DCJFZGGZSA-N	244.331	0.586	0	1	BCAF	
COc1cccc2c1[C@H](O)[C@@H](O)C[C@H]2O	2356720234	UKFNTIAARGWWOP-VHSKPIJISA-N	210.229	0.527	0	1	BCAF	
COC(=O)C12C([C@@H]3C=C[C@@H]1O3)[C@H]1C=C[C@H]2O1	102950214	FZOLXPHPIQXHQV-SCTBRBMASA-N	220.224	0.436	0	1	BCAF	
Cc1ccc(N2C(=O)[C@H]3C=NN[C@H]3C2=O)cc1	101489985	LNGNWDVRLUZNEK-VHSXEESVSA-N	229.239	0.442	0	3	BCAF	
CCN(C)C(=O)CCn1ccc(=O)c(O)c1C	26497733	QYHSCZFQFIPDKT-UHFFFAOYSA-N	238.287	0.731	0	1	BCAF	
CNc1ncnc2c1ccn2COCCO	26184178	QMAROUMNVHNVMO-UHFFFAOYSA-N	222.248	0.439	0	1	BCAF	
CCC[C@]1(C(=O)O)/C(=C/CO)O[C@@H]2CC(=O)N21	116196229	FPJUOUJTKUOLCV-FGTNVOPOSA-N	241.243	0.075	0	1	BCAF	
COc1c(CO)c(O)cc2c1C(=O)CC[C@@H]2O	31161300	DICVWFCLSXLYKU-QMMMGPOBSA-N	238.239	0.903	0	1	BCAF	
O=C1c2ccccc2[C@@H]2C[C@H](O)[C@@H](O)CCN12	61959029	LWTPUEUGMKENFV-SRVKXCTJSA-N	233.267	0.699	0	3	BCAF	
OC[C@H]1C(Cl)=NNN1c1ccccc1	84687835	OOYFYRKMQZWMPU-QMMMGPOBSA-N	211.652	0.924	0	1	BCAF	
CCCCO[C@H]1C[C@H]2OC[C@@H](O)[C@H]2O1	238788863	XQPKKOVRRXCFKK-ZYUZMQFOSA-N	202.250	0.678	0	1	BCAF	
Nc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2	13832465	QSPYOGFEAAOVOA-UHFFFAOYSA-N	228.255	0.700	0	1	BCAF	
CC1(C)CC([n+]2cc(=N)o[nH]2)CC(C)(C)N1O	653691214	GYYRCGCUZYTPQA-UHFFFAOYSA-N	241.315	0.958	0	1	BCAF	
COC(=O)[C@H](CCSC)N1C[C@@H]1C(=O)OC	28564408	ZIPXNNMYQJPRQH-DLLGPJQISA-N	247.316	0.138	0	1	BCAF	
O=C(c1ccccc1)N1CCS1(=O)=O	27520256	XLLMJOHDEIURNN-UHFFFAOYSA-N	211.242	0.472	0	1	BCAF	
C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C	33821526	COYQGLCTWTYPNM-RNWMEYJFSA-N	215.293	0.964	0	1	BCAF	in-vitro
COC(=O)[C@H]1C[C@H]2N[C@@H]1CC[C@H]2OC(C)=O	39076518	OQEZCRILFQEXNM-SGIHWFKDSA-N	227.260	0.232	0	1	BCAF	
CC(C)(C)OCOCN1CCN[C@@H](C(=O)O)C1	72283892	SKJVPOGEMLNCKA-SECBINFHSA-N	246.307	0.092	0	1	BCAF	
CC(C)N(CCO)CCC(=O)c1cnccn1	45354498	LEAXPCUKAXIIET-UHFFFAOYSA-N	237.303	0.752	0	1	BCAF	
COC(=O)[C@@]12C(=O)C[C@H]3CC[C@H]1[C@@]32C(=O)OC	195508572	GEVGDEQNKZETAZ-QTXBENEDSA-N	238.239	0.318	0	1	BCAF	
O=C(c1cc(F)co1)N1C[C@@H]2CNC[C@H]2C1	95580245	PLQXXAVXCSTSDP-YUMQZZPRSA-N	224.235	0.710	0	1	BCAF	
O=c1c(CO)ccnn1Cc1ccccc1	299861411	LFHMDUUJPBKNHQ-UHFFFAOYSA-N	216.240	0.784	0	1	BCAF	
CCN1C(=O)OC[C@H]1Cc1cn(C)cn1	28760308	GFVJAKKTPKAXSV-SECBINFHSA-N	209.249	0.803	0	1	BCAF	
O=C(O)CNC(=O)C=Cc1ccc(O)cc1	2356580058	NZSACLXQEHBCNF-UHFFFAOYSA-N	221.212	0.606	0	1	BCAF	
CC(C)[C@@H](N)C(=O)NC(CCC(=O)O)=C(O)O	69488405	TXKXZDKCCWDBPX-MRVPVSSYSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12	95580315	WBRZAMFFUKWSQR-ZWNOBZJWSA-N	246.266	0.411	0	1	BCAF	in-vitro
NC(=O)c1cccc2nc([C@H](N)C3COC3)[nH]c12	587255242	ACYRWAIPGWIRCS-SECBINFHSA-N	246.270	0.308	0	1	BCAF	
O=C1CCc2cc3c(O)nc(O)nc3nc21	587560842	APMCVQHWSISAOA-UHFFFAOYSA-N	217.184	0.565	0	1	BCAF	
NC1=NC[C@H](Cc2ccc(O)cc2)C(N)=N1	13757832	MSWFGUWKPUQAJI-QMMMGPOBSA-N	218.260	0.236	0	1	BCAF	
CC(C)[C@H](C[P@@](=O)(O)[C@@H](C)N)C(=O)O	169348049	FNXVPMLEABPOHS-BQBZGAKWSA-N	223.209	0.918	0	1	BCAF	
Oc1ccc2nc(N3CCNCC3)cnc2c1	25966640	KYFDYSTWCFITTH-UHFFFAOYSA-N	230.271	0.745	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](n2cccc2)CC1=O	33975814	ZVUSGGRVXFWBMI-UWVGGRQHSA-N	235.287	0.525	0	1	BCAF	
C[C@@H](O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O	238788141	CTCKPFXFWVNGLG-SBODKQTDSA-N	244.331	0.586	0	1	BCAF	
O=C(O)CN1NC2=CCCCCN2C1=O	957743272	QZIJPUDQHIXPDB-UHFFFAOYSA-N	211.221	0.339	0	1	BCAF	
CCC(=O)c1nnc2c(C(N)=O)ncn2c1CC	169347844	VUBFUTJBAKAWMM-UHFFFAOYSA-N	247.258	0.378	0	1	BCAF	
CCN1C(=O)OC[C@H]1Cc1cncn1C	4197	OJXBNCYNASEZSC-SECBINFHSA-N	209.249	0.803	0	1	BCAF	
O=c1cc(NNc2ccc(F)cc2)[nH]c(=O)[nH]1	1646793	KPQKXOVIWTWESX-UHFFFAOYSA-N	236.206	0.641	0	1	BCAF	
N[C@@](CC1CCC1)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O	27179733	FRMQZSOWTABKHV-VAOFZXAKSA-N	227.260	0.679	0	1	BCAF	
Cc1c(Cl)cccc1NN=c1c(=N)nnc1=N	140262599	ZYPXAIPFRVWNLV-UHFFFAOYSA-N	248.677	0.201	0	1	BCAF	
COC[C@H](CC(=O)OC)C(OC)OC	238778050	BPPWPGFBKWYFDS-ZETCQYMHSA-N	206.238	0.431	0	1	BCAF	
COc1cc(O)cc2cc(CO)oc(=O)c12	238761601	HPQZNWCJJRXDQE-UHFFFAOYSA-N	222.196	1.000	0	1	BCAF	
CCCN[C@H]1NCC[C@H](C(=O)OCC)C1=O	19333219	IWCMJCXRSLEHME-WPRPVWTQSA-N	228.292	0.054	0	1	BCAF	
NC/C(=C/F)COc1ccc(C(N)=O)cc1	205686902	CUIDJRZBPVHOGV-YVMONPNESA-N	224.235	0.976	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2C(CO)=CCN2C1	2356329989	NTPPHLOCCPNXRD-NEPJUHHUSA-N	237.299	0.871	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O	100388233	IRSAEHXOPPXTPF-RRKCRQDMSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
C[C@@H]([C@H]1CCN[C@H](C(=O)O)C1)P(=O)(O)O	28769342	BMNHHHQYTKDVFF-ACZMJKKPSA-N	237.192	0.005	0	1	BCAF	
Cn1cc(CNS(N)(=O)=O)c2ccccc21	49034743	VDJMRDZYIHDQCM-UHFFFAOYSA-N	239.300	0.471	0	1	BCAF	
C=CC(=O)N1C(=O)C=C[C@]12CCCC21OCCO1	653766932	HXCDLPFSLMUXNN-LBPRGKRZSA-N	249.266	0.763	0	1	BCAF	
Nc1cnc(-c2nc3nccc(N)c3[nH]2)nc1	587252825	OMTWMLSUKJVKEA-UHFFFAOYSA-N	227.231	0.579	0	1	BCAF	
N=C(N)N1CCN2CCc3cccc(c32)C1	169316396	ZYDYUWLRDAHZKS-UHFFFAOYSA-N	216.288	0.758	0	1	BCAF	
CCc1c(C(=O)OC)[n+]([O-])c2ccccc2[n+]1[O-]	3961898	QCXVXUCQOPTJTP-UHFFFAOYSA-N	248.238	0.456	0	1	BCAF	
CC(=O)[C@@H]1C[C@]2(O)[C@@]3(C)CO[C@]2(C)C[C@]1(O)C3	5712631	LDUXISPHWOIQAZ-CLPYTZEMSA-N	240.299	0.647	0	1	BCAF	
CC(C)CC(=O)CC(=O)N[C@@H]1CCOC1=O	40639256	ARZSFUWKKPPDAB-SECBINFHSA-N	227.260	0.423	0	1	BCAF	
OC[C@@H]1C(Cl)=NNN1c1ccccc1	84687834	OOYFYRKMQZWMPU-MRVPVSSYSA-N	211.652	0.924	0	1	BCAF	
CC[C@H](C)[C@@H](N)C(=O)NC(=C(O)O)[C@H](C)O	100387181	AMRJKKZGVMUTAE-LYFYHCNISA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
Nc1ccc2nc3cc(C(=O)O)nn3c(O)c2c1	100977333	QAIZHSAGCLPEEB-UHFFFAOYSA-N	244.210	0.869	0	1	BCAF	
CC(=O)Nc1ccc(OS(=O)(=O)O)cc1O	219967079	HRLQZTOIKWEZBN-UHFFFAOYSA-N	247.228	0.532	0	1	BCAF	in-vitro
CCCc1cc(O)nc([S@](=O)O)n1	473172397	WKCRZKPHJXYIEM-UHFFFAOYSA-N	202.235	0.715	0	1	BCAF	
c1cnc2[nH]c(CC3OCCO3)nc2c1	586907622	HNZCENRQRROYQR-UHFFFAOYSA-N	205.217	0.873	0	1	BCAF	
COC(=O)c1cccc(OC[C@@H](N)N=O)c1	957756659	GCHGUHYWIOLMCM-VIFPVBQESA-N	224.216	0.903	0	1	BCAF	
N=C(N)Nc1c2n(c(=O)c3[nH]ccc13)CCC2	1857643076	FCSXDGQKPTYCLL-UHFFFAOYSA-N	231.259	0.581	0	1	BCAF	
CC(C)CC1=CN[C@H](CCC(N)=O)C(=O)N1	2356328440	VBSSYYRKWADWMM-SECBINFHSA-N	225.292	0.227	0	1	BCAF	
COc1cc(C=C[C@H](O)[C@@H](C)O)oc(=O)c1	2356563179	RYVWLCXNTHEJGR-XCBNKYQSSA-N	226.228	0.403	0	1	BCAF	
O=C1CC[C@H]2N1CC(=O)N2c1ccccc1	29058293	DZRZZQCSSLBPTD-JTQLQIEISA-N	216.240	0.982	0	1	BCAF	
COC(=O)c1nnn2c1c(=O)oc1ccccc12	40631856	GHHYNSASDFUSLM-UHFFFAOYSA-N	245.194	0.622	0	1	BCAF	
C[C@@H](O)/C=C/[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O	96917013	SLETUNZSOAVNDN-FLQLSLOQSA-N	244.331	0.442	0	1	BCAF	
CN1C(=O)c2c(F)cc([N+](=O)[O-])cc2[S@@]1=O	299884126	SNRGISSYOFPOJX-INIZCTEOSA-N	244.203	0.842	0	1	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@@]1(O)[C@@H](O)CCC[C@H]21	5712161	GKYOQJWWFQBXEP-NAWOPXAZSA-N	240.299	0.994	0	1	BCAF	
CC(C)=CC(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	14455375	LBTHKJFPFBXYHC-NQBHXWOUSA-N	239.315	0.951	0	1	BCAF	
CC(C)(CO)NC[C@H](O)c1cc(O)cc(O)c1	5356836	AADZKTBRIXGHMB-NSHDSACASA-N	241.287	0.492	0	1	BCAF	
NS(=O)(=O)Oc1ccc2c(c1)OC(=O)CC2	13555301	VVWSMDBCZFWJJZ-UHFFFAOYSA-N	243.240	0.121	0	1	BCAF	
O=S1(=O)NCN(C2CC2)c2ncccc21	299826143	FLIJLROUULZESK-UHFFFAOYSA-N	225.273	0.300	0	1	BCAF	
C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32	299836399	ZRNYREMETRWDBS-ZDEQEGDKSA-N	249.266	0.978	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2c(O)ncnc2[nH]1	587125109	QXZWJGYTBROGBZ-QWWZWVQMSA-N	211.200	0.416	0	1	BCAF	
O=C1CNc2c(O)cc(CCO)cc2S1	2356795016	LQQUFKZMSYJJGW-UHFFFAOYSA-N	225.269	0.971	0	1	BCAF	
O=c1cc(Nc2cccc(CO)c2)[nH]c(=O)[nH]1	29486756	LFVQXHLWCQGROF-UHFFFAOYSA-N	233.227	0.299	0	1	BCAF	
Nc1nc2nc(NCc3ccco3)[nH]c2c(=O)[nH]1	27742240	XUPAYBISZXCGPW-UHFFFAOYSA-N	246.230	0.434	0	1	BCAF	
COC(=O)[C@@H](O)C=C(C)[C@@H]1CC(=O)OC1(C)C	2356498095	IRUXDHBVSOQBPN-IUCAKERBSA-N	242.271	0.808	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@]2(C)C[C@H](O)C[C@]1(C)CO2	2356681178	KCLMUIFNZXEZFL-CKIKVBCHSA-N	242.315	0.604	0	1	BCAF	
O=NC(=O)CNS(=O)(=O)c1ccccc1	39715795	LBEMJFIVKDOIBO-UHFFFAOYSA-N	228.229	0.258	0	1	BCAF	in-vivo
CC[C@@H]1CC=C2O[C@H](OC)CC(=O)[C@]2(O)[C@@H]1O	85640323	LCBIELLEGUXJNQ-UYZPKGHCSA-N	242.271	0.354	0	1	BCAF	
OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1	96915346	TZJFDAOPRQVERK-NTZNESFSSA-N	234.299	0.918	0	1	BCAF	
CC(=N)NCc1cccc(CNC(=O)CN)c1	474607067	IQBRKJVRLPSQLW-UHFFFAOYSA-N	234.303	0.348	0	1	BCAF	
CCNC(=O)CCc1nc2cnncc2[nH]1	587231253	UXGGCFKHJIRCDL-UHFFFAOYSA-N	219.248	0.422	0	1	BCAF	
O=C1CCc2cc3nc(CCO)[nH]c3cc2N1	586894527	KIVVELZAENKDFC-UHFFFAOYSA-N	231.255	0.982	0	1	BCAF	
COC(=O)c1ccc([C@@H](O)[C@@H](C)O)cn1	15115409	XZXCYBBAXJQLFQ-MUWHJKNJSA-N	211.217	0.282	0	1	BCAF	
O=CN1CCN(C(=O)c2ccco2)C1=S	1655242	ALSXZBQWUPXOFR-UHFFFAOYSA-N	224.241	0.479	0	1	BCAF	
CCCCCNS(=O)(=O)[C@H]1CCOC1=O	73141642	QLGULHDDJDOMCT-QMMMGPOBSA-N	235.305	0.412	0	1	BCAF	
C[S@](=O)c1cccc(N[C@H](CO)C(=O)O)c1	40953550	VDJUGFUIQHVTGD-JDNHERCYSA-N	243.284	0.281	0	1	BCAF	
Nc1cnc(-c2nc3cnc(Cl)[nH]c-3n2)nc1	587252843	PPHXQIPSNNNWLD-UHFFFAOYSA-N	247.649	0.997	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(OC)nc2[nH]1	587233833	AWSKZKQGBVHFQR-RNFRBKRXSA-N	246.270	0.816	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1CCO	587561654	UWWUWGKBAKZFRR-UHFFFAOYSA-N	221.216	0.279	0	1	BCAF	
COC(=O)C[C@@H]1C(=O)Nc2ccc(O)cc21	13462256	PQPVNWBNDOFPBO-QMMMGPOBSA-N	221.212	0.991	0	1	BCAF	endogenous,in-man
O=C(O)CCC(=O)C[C@H](CCC(=O)O)C(=O)O	13529715	NDCLEZFANCSZHL-LURJTMIESA-N	246.215	0.376	0	1	BCAF	
C1OC[C@@H]2S[C@@H]3COCO[C@@H]3[C@@H]2O1	17722638	ZOASYXZHAJMTHL-SOSBWXJGSA-N	204.247	0.216	0	1	BCAF	
C[C@@H]1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21	13979646	UXWFMSAYLCYBST-ZCFIWIBFSA-N	243.270	0.901	0	1	BCAF	
C[C@@H]1OC[C@H]2[C@@H]3CC(=O)[C@H](C[C@H]2[C@@H]1CO)N3C	95587391	JXWVFTVEPDABMO-URIQBSJHSA-N	239.315	0.292	0	1	BCAF	
CCNC(=O)c1nc(C)nc(NCC)n1	103197353	ZVPXOXXPQJXKIA-UHFFFAOYSA-N	209.253	0.362	0	1	BCAF	
CC(C)N1CCO[C@H](c2cc(CCO)[nH]n2)C1	205679501	RATGVPRRKFTZMK-LBPRGKRZSA-N	239.319	0.726	0	1	BCAF	
CCn1c(C)nc2c(C#N)cnn2c1=O	217570907	PASADWWTGMQVLA-UHFFFAOYSA-N	203.205	0.091	0	1	BCAF	
CC(=N)NCc1cccc(CNC(=O)[C@H](C)N)c1	1857537873	YIRJTUJZJCNLIB-VIFPVBQESA-N	248.330	0.737	0	1	BCAF	
COc1ccc(N)c([C@H](O)CCNC(C)=O)c1	1651269	FSLGWVXOYYWJRH-GFCCVEGCSA-N	238.287	0.837	0	1	BCAF	
CNC(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccccc1	1658317	RWBCUIZZTZMLLP-BXKDBHETSA-N	234.255	0.926	0	1	BCAF	
C[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O	26170886	VCEONNJJOZVVIA-YUMQZZPRSA-N	243.259	0.563	0	1	BCAF	
O=C1CN2Cc3c(sc4c3COCC4)N=C2N1	27209060	FUYHFYANDGFUFE-UHFFFAOYSA-N	249.295	0.754	0	1	BCAF	
O=C(NC[C@@H]1CC[C@H]2NC[C@H]2O1)C1CCCC1	95869296	UEHWWEIFHHKJSP-QJPTWQEYSA-N	238.331	0.812	0	1	BCAF	
COC(=O)c1ccnc2[nH]c(C[C@@H](C)O)nc12	586889788	HBHQSRUZPVZXLC-ZCFIWIBFSA-N	235.243	0.668	0	1	BCAF	
NC(=O)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1	587246762	NBEYUZRVSCZGFL-YUMQZZPRSA-N	230.271	0.867	0	1	BCAF	
O=C(O)CCCc1ccc2c(O)nc(O)nc2n1	587561441	QYGVSDDNNVTLIB-UHFFFAOYSA-N	249.226	0.843	0	1	BCAF	
O=C(O)COCc1nc2cccc(O)c2[nH]1	587562730	DHPDUCWXYOESDU-UHFFFAOYSA-N	222.200	0.870	0	1	BCAF	
CC=Cc1oc2c(c(=O)c1O)N[C@@H](O)C2=O	2356639250	JHRSKIPBFMBFDI-JTQLQIEISA-N	223.184	0.305	0	1	BCAF	
Cn1nc(Cc2ccc(Cl)cc2)n(N)c1=O	1647280	LYHUILQYQFWADG-UHFFFAOYSA-N	238.678	0.540	0	1	BCAF	
Nc1nccc2cc(C[C@H](N)C(=O)O)ccc12	87721852	VYOXWSYCVMFVEP-JTQLQIEISA-N	231.255	0.771	0	1	BCAF	
CN(C)CCN(C)C[C@@H]1COC(C)(C)O1	22862811	WYBKLKUHXGIVQE-SNVBAGLBSA-N	216.325	0.631	0	1	BCAF	
O=P(O)(O)[C@@H]1CCC[C@@](O)(c2nc[nH]n2)C1	29466130	YESMZYJHWDFHDH-SVRRBLITSA-N	247.191	0.113	0	1	BCAF	
Nc1ncnc2[nH]c([C@H](O)C3CCOCC3)nc12	586916343	LLGJDFMLNQSECN-MRVPVSSYSA-N	249.274	0.395	0	1	BCAF	
Nc1cc2nc([C@H](N)C3COC3)[nH]c2cn1	587256994	RJRGUKOFEJGGOC-SECBINFHSA-N	219.248	0.186	0	1	BCAF	
Cc1c(C2=C[C@H](C(=O)O)ON2)cnn1C	957981201	ROWAYCDYHQOUMT-MRVPVSSYSA-N	209.205	0.057	0	1	BCAF	
N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1	13756331	IFLWVSHRWAIVQF-KYXWUPHJSA-N	235.239	0.513	0	1	BCAF	
CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21	164818000	IWPBNHSYRXVLEI-UHFFFAOYSA-N	242.666	0.866	0	1	BCAF	
C[C@@H]1C[C@H](O)CC(=O)C/C=C/[C@@H](O)CC(=O)O1	205794794	RJASZLOHRFNJHC-WLNGWCDFSA-N	242.271	0.339	0	1	BCAF	
CC(=O)N1CCc2c(c(=O)[nH]c3onc(C)c23)C1	21663321	IQBSJNARYSNZHY-UHFFFAOYSA-N	247.254	0.729	0	1	BCAF	
O=C1c2nc[nH]c2C(=O)N1CCN1CCCCC1	40979895	OHBGDFBHIGODDA-UHFFFAOYSA-N	248.286	0.492	0	1	BCAF	
CCC/C(CO)=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)O	116195110	MMKATEMYLYLBTG-BBYBQBAKSA-N	241.243	0.075	0	1	BCAF	
C[C@H](O)CNc1cc(-c2cn[nH]c2)ncn1	299850300	ZMYODTSDYPCQFF-ZETCQYMHSA-N	219.248	0.659	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@H]1O[C@@H]1CC3	587562893	MKKOZJXZIGCCNU-SVRRBLITSA-N	231.211	0.822	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12	2356644183	VYUQPLFRNDQDHW-NWDGAFQWSA-N	237.299	0.871	0	1	BCAF	
Nc1nncn1C(=O)Cc1ccccc1	469304	FTZRKHUCOQLWEQ-UHFFFAOYSA-N	202.217	0.743	0	1	BCAF	
Cn1cnn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	101625688	IANCHNVTGAKADM-APQOSEDMSA-N	241.272	0.206	0	1	BCAF	
Oc1c2nnnc-2nc2n1CCCS2	101030457	LNQJVVYFGQLYSU-UHFFFAOYSA-N	209.234	0.374	0	1	BCAF	
O=C(C=Cc1ccccc1)NC[C@@H](O)CCO	2356699074	ATZHDBJCZRXKLC-LBPRGKRZSA-N	235.283	0.559	0	1	BCAF	
O=C(/C=C/c1ccccc1)NN1CC(=O)NC1=O	39199379	RQSQGJBMKLWPJC-VOTSOKGWSA-N	245.238	0.283	0	1	BCAF	
CCc1nc2nc(O)nc(O)c2cc1CC(=O)O	587560120	BMIHZRKKPBAGRT-UHFFFAOYSA-N	249.226	0.626	0	1	BCAF	
Oc1ncnc2[nH]c([C@@H]3CCOC3)nc12	586912654	JLOQTMFBPVMZLK-RXMQYKEDSA-N	206.205	0.562	0	1	BCAF	
NCCNCc1nc(-c2ccccc2)no1	1249265914	XWBUDHQCIULCPL-UHFFFAOYSA-N	218.260	0.785	0	1	BCAF	
CNC(=O)O[C@H]1OC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]21	1772645934	ZMXUEEVRCMPQPF-RZWYQDGFSA-N	223.228	0.664	0	1	BCAF	
O=c1ccc(-c2cncnc2)c(O)c(O)c1O	13775897	SNSAPKSGBIOOES-UHFFFAOYSA-N	232.195	0.621	0	1	BCAF	
CCOC(=O)[C@]1(C(C)=O)OC(=O)c2cnccc21	1650249	BMTBQIJPDQTRAB-GFCCVEGCSA-N	249.222	0.599	0	1	BCAF	
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1-n1ccnc1	27525807	SEEWRTDSBZVQOJ-UHFFFAOYSA-N	242.238	0.711	0	1	BCAF	
C[C@@H](O)[C@@H](N)C(=O)CCCCCC(=O)O	34528859	XXWZLCHMFVGCBH-GMSGAONNSA-N	217.265	0.299	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCO1	195222614	FBJLQFSVTYAZJY-ZIQFBCGOSA-N	247.294	0.973	0	1	BCAF	
COc1nc(C=C(CO)CO)c(C)c(OC)n1	95921341	YLFWDZOXQQHLDL-UHFFFAOYSA-N	240.259	0.170	0	1	BCAF	in-vitro
CC(C)(O)Cc1ccc2c(O)nc(O)nc2n1	587560777	KPDASQIPXVZHKJ-UHFFFAOYSA-N	235.243	0.749	0	1	BCAF	
C=C/C=C/CO[P@](=O)(O)OP(=O)(O)O	1857582098	ZRKGWYWFRSUOOW-ONEGZZNKSA-N	244.076	0.955	0	1	BCAF	
N[C@@](CC1CCC1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	13777265	FRMQZSOWTABKHV-DKCNOQQISA-N	227.260	0.679	0	1	BCAF	
CCN1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c23)C1	13743333	AEAOMQRQLWLDLF-UHFFFAOYSA-N	245.282	0.594	0	1	BCAF	
O=C1C=C2C[C@@H](O)[C@@H]3C[C@@]2(O1)[C@H]1CCCN31	14615512	WZQDMBYSKYYFPZ-XNDJQWLSSA-N	221.256	0.210	0	1	BCAF	
CO[C@@H]1O[C@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@H]21	14963377	GSNRIRGBWBCNKC-SYHAXYEDSA-N	218.249	0.259	0	1	BCAF	
CC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@H](F)[C@@H]1O	148862997	YZPPDCIIXVTPFY-OZRXBMAMSA-N	234.296	0.511	0	1	BCAF	
COc1nccc2nc(C[C@H]3COCCO3)[nH]c12	586910450	PPORWTFHZLIKJJ-QMMMGPOBSA-N	249.270	0.924	0	1	BCAF	
CCC[C@@H](O)C/C=C/C(=O)NCC(=O)O	1561528270	ZRSVXMIWKPRFQW-GWSCVKMXSA-N	215.249	0.295	0	1	BCAF	
N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O	1857634427	FKSWJLRIKQYTFH-IUCAKERBSA-N	245.275	0.448	0	1	BCAF	
CC(=O)OCCCC(=O)COC(C)=O	2356723253	CHRQLZIOLBJDEY-UHFFFAOYSA-N	202.206	0.462	0	1	BCAF	
COc1cc(=O)oc(C(C)=CCO)c1CO	2356870389	XQRNBIIUORXMDJ-UHFFFAOYSA-N	226.228	0.536	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@H](C)CC(=O)C[C@@]1(C)CO	2356427190	RLKZNMMKYFJAPM-URBCHYCLSA-N	242.315	0.652	0	1	BCAF	
O=C(O)[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)O	2356283801	BPMBJHGRMIYIMZ-APPZFPTMSA-N	235.195	0.575	0	1	BCAF	
Cn1c(C=CCNC(=O)c2ccc[nH]2)c[nH]c1=N	2356798090	OVWNCVBYNAMZHU-UHFFFAOYSA-N	245.286	0.604	0	1	BCAF	
Cc1[nH]c(NCCC[C@H](N)C(=O)O)nc1O	199297328	SGYDNAPOJZORFJ-LURJTMIESA-N	228.252	0.028	0	1	BCAF	
NC(=O)c1cnc(OC2CCCC2)nc1N	84654826	YTVJKSRJMDSHEP-UHFFFAOYSA-N	222.248	0.479	0	1	BCAF	in-vitro
N=c1[nH]cc2nc([C@@H](N)c3ccsc3)nc-2[nH]1	587027941	USMSVHGVIUJTKR-ZETCQYMHSA-N	246.299	0.827	0	1	BCAF	
COc1ccc(NCc2c[nH]c(=O)[nH]c2=O)cc1	39194009	KWOKTPFARAYLHF-UHFFFAOYSA-N	247.254	0.684	0	1	BCAF	
CCOC(=O)/C=C/c1cc(=O)c(O)co1	40934305	VZBKDVHDPQUMLH-ONEGZZNKSA-N	210.185	0.922	0	1	BCAF	
O=C(c1cnco1)N1C[C@H]2CNC[C@@H](C2)C1	114151851	HVYPEWIFRMKLAK-RKDXNWHRSA-N	221.260	0.356	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587121914	AMDAGQXNPKMNTD-PWNYCUMCSA-N	244.661	0.728	0	1	BCAF	
C[C@@H]1CC[C@H](O)C=C[C@H](O)CC(=O)O1	2356531390	XHUGXCVNAGWNCV-VGMNWLOBSA-N	200.234	0.380	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@@]2(C)C[C@H](O)[C@H](O)[C@@]1(C)CO2	2356656915	OSIJBLWRVJSSLF-RHIYVLOFSA-N	242.315	0.460	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H](CO)C2	2356718936	KXVMKBWXEKNBQN-SSDOTTSWSA-N	224.212	0.480	0	1	BCAF	
CC(C)C[C@@H]1NC(=O)CCCCNC1=O	2356794961	LPEJYDOQHAUJGY-VIFPVBQESA-N	212.293	0.817	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](C(F)(F)F)CC1=O	13559043	YIXBPAQLYOOJEI-RITPCOANSA-N	238.209	0.661	0	1	BCAF	
CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccc[nH]1	96183765	KWEJXIWBZOCKRY-VHSXEESVSA-N	233.271	0.460	0	1	BCAF	
CC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccccc1	100084203	YEIXOMRQUQWZRV-ITGUQSILSA-N	216.284	0.973	0	1	BCAF	
COc1ccc2nc(C[C@H](C)O)[nH]c2n1	586893075	TWTVCXXRUQKUJQ-LURJTMIESA-N	207.233	0.890	0	1	BCAF	
CC1=C(C(=O)O)C(C)(C)[C@@H](O)[C@H](O)C1	1911572025	NAWLKTYHTXSKAH-SVRRBLITSA-N	200.234	0.539	0	1	BCAF	
CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]1O	2356519024	KOASSBQKBFHBBF-RCZSTQMZSA-N	234.292	0.021	0	1	BCAF	
NC(=O)c1c[nH]c([C@H](O)c2ccccc2)cc1=O	2356527507	DIKSXFGBISXWOX-GFCCVEGCSA-N	244.250	0.556	0	1	BCAF	
COC(=O)[C@H]1[C@H]2C=C[C@H](S2)[C@H]1C(=O)OC	27306983	XCYJCLXYWBLXAD-SOSBWXJGSA-N	228.269	0.619	0	1	BCAF	
Nc1ccn([C@H]2C[C@H]3CCCN3O2)c(=O)n1	28338955	PHVHFYPJIAIFOW-VXNVDRBHSA-N	222.248	0.124	0	1	BCAF	
O=c1ccn(O)c(=O)n1Cc1ccccc1	45286800	WSQAYXUOXHJDKE-UHFFFAOYSA-N	218.212	0.296	0	1	BCAF	
CC1(C)OC(=O)C(c2nc3cnncc3[nH]2)=C1N	587255429	OJEVYKYMPRNMTM-UHFFFAOYSA-N	245.242	0.358	0	1	BCAF	
Oc1nc(O)c2cc([C@@H]3CCOC3)cnc2n1	587563256	QNEQYZVXKCWDEA-ZCFIWIBFSA-N	233.227	0.940	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2ccnc(O)c2[nH]1	586901588	SRWMUQWRDSPDMA-QMMMGPOBSA-N	237.259	0.715	0	1	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@]1(O)[C@@H](O)CCC[C@@H]21	5712167	GKYOQJWWFQBXEP-PPCPHDFISA-N	240.299	0.994	0	1	BCAF	
Cc1csc2c(=O)c3c(=O)[nH][nH]c(=O)c3[nH]c12	13493865	OSQOMOCFTLAJEP-UHFFFAOYSA-N	249.251	0.428	0	1	BCAF	
O=c1[nH]c(=O)c2c3n(cc2[nH]1)CCCCC3	1859888	ACODYNGKSKENBG-UHFFFAOYSA-N	219.244	0.744	0	1	BCAF	
CC(C)N1CN(C)S(=O)(=O)c2cnccc21	13555643	MGXBYAZYYPDHTJ-UHFFFAOYSA-N	241.316	0.888	0	1	BCAF	
NCCCNCCCC(F)(F)NCCCN	13650024	GTWPTZAMAIOXBH-UHFFFAOYSA-N	238.326	0.236	0	1	BCAF	
C[C@@H](O)CN1CCN(c2cccccc2=O)CC1	27999465	VDBDYTLFWHTZSO-GFCCVEGCSA-N	248.326	0.550	0	1	BCAF	
Nc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1O	58638762	AGPIOLMMNWQUSU-QMMMGPOBSA-N	235.243	0.410	0	1	BCAF	in-vitro
O=[N+]([O-])/C=C1\NCCN1Cc1cnco1	103209988	IRHOJBUSHCWTOA-VMPITWQZSA-N	210.193	0.155	0	1	BCAF	
COC(=O)/C=C1\NN(C)C(=O)c2ccccc21	957698202	JTFUOFUXDWEZFQ-YFHOEESVSA-N	232.239	0.791	0	1	BCAF	
CC[C@@H](C)C1(CC(C)=O)C(=O)NC(=O)NC1=O	2356557349	KWPXXNRWOPECRS-ZCFIWIBFSA-N	240.259	0.364	0	1	BCAF	
CC(C)[C@H](N)[N+](=O)C[C@@H]1CC[C@]1(O)CC(=O)O	2356813382	CGGJXAZVVKJVEO-GDPRMGEGSA-O	245.299	0.322	0	1	BCAF	
Nc1nonc1-c1nc2cc(C(=O)O)ccc2[nH]1	299862769	NXJBDHFOPXHKFG-UHFFFAOYSA-N	245.198	0.893	0	1	BCAF	
COc1ccc2c(c1)C(=O)O[C@H](CO)C2	653711354	CACHFBDTEQDONX-VIFPVBQESA-N	208.213	0.769	0	1	BCAF	
COC(=O)/C=C/c1ccc2c(O)nc(O)nc2n1	587559987	SBHCLZQZJNQDCC-HWKANZROSA-N	247.210	0.622	0	1	BCAF	
CCOC(=O)C1=C[C@@H](C(C)=O)C(=O)N(C)C1=N	957689757	WLSQGJCTMZUOCZ-ZETCQYMHSA-N	238.243	0.130	0	1	BCAF	
CS[C@H](C)N1CCN/C1=C\[N+](=O)[O-]	103181676	HDJOYJXQZDPGHZ-LUFONEFESA-N	203.267	0.676	0	1	BCAF	
CC[C@H]1COC[C@H]1CN/C(=C/[N+](=O)[O-])NC	103291965	QHEYTIZEWKNEBW-MSQCDERJSA-N	229.280	0.544	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@H](OCc2ccccn2)N1	27561892	AMOZOIRFKGXFJK-JTQLQIEISA-N	244.258	0.570	0	1	BCAF	
CCC[C@H](O)C1=CC=C(C(=O)O)CN1C	2356863384	VFZQYBYENWCTFM-JTQLQIEISA-N	211.261	0.988	0	1	BCAF	
CN1C=CN(CCN2CCOCC2)/C1=C\N=O	144421797	MLWHAMVGHIPIOQ-KHPPLWFESA-N	238.291	0.603	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2cc(N)ncc2[nH]1	587259317	IXGCLNNBVBZSTN-LURJTMIESA-N	249.274	0.493	0	1	BCAF	
N[C@H](CS(=O)(=O)Cc1ccco1)N=O	957908132	SFPWJHJCWGHNHB-ZETCQYMHSA-N	218.234	0.246	0	1	BCAF	
O=C(O)[C@H]1C[C@H]2C[C@@](C(=O)O)(C=C[C@@H]2O)C1	1772580641	UOORZYWAOXATAL-UGYAYLCHSA-N	226.228	0.489	0	1	BCAF	
CC(=O)Oc1cc2c(n(C)c1=O)CCC2	1860233	LSEFJURXRKPBMS-UHFFFAOYSA-N	207.229	0.799	0	1	BCAF	
CN1C(=O)[C@H]2Nc3cccnc3[C@@H]2N(C)C1=O	29135801	FISGPZSJKWVZJC-IUCAKERBSA-N	232.243	0.441	0	1	BCAF	
CO[C@H]1O[C@@H](OC)C[C@@H]2[C@@H](O)C[C@](C)(O)[C@@H]12	33832082	YBCFURRNWBFVNX-AKKLPLMASA-N	232.276	0.100	0	1	BCAF	biogenic,in-vitro
Cc1cc2c(c(N)nn2C)c(N2CC[C@H](O)C2)n1	72112676	VSJVYTRCQPNMRU-QMMMGPOBSA-N	247.302	0.430	0	1	BCAF	
CN1C(=O)[C@H](C#N)C(=O)c2ccccc21	220550404	FXFYYNDNGOBEFA-MRVPVSSYSA-N	200.197	0.985	0	1	BCAF	
N[C@H](CNS(=O)(=O)c1ccc(F)cc1)N=O	957654224	RJGDIVCUDGTRLX-QMMMGPOBSA-N	247.251	0.155	0	1	BCAF	
COC(=O)c1cccc(OC[C@H](N)N=O)c1	957756658	GCHGUHYWIOLMCM-SECBINFHSA-N	224.216	0.903	0	1	BCAF	
CCNC(=S)Nc1ccnc(-n2ccnc2)n1	1772632768	HNHZHTHXGSOYLI-UHFFFAOYSA-N	248.315	0.969	0	1	BCAF	
NCCNC(=O)CC[C@@H](N)Cc1ccccc1	1857746438	GTGGMHZXTPCARY-GFCCVEGCSA-N	235.331	0.412	0	1	BCAF	
C[C@@]1(O)Cc2ccc(O)c(O)c(=O)c2O1	2356325584	YQCYXAQZWILYDX-JTQLQIEISA-N	210.185	0.101	0	1	BCAF	
CO[C@@H]1O[C@H](COC(C)=O)C[C@H]1OC(C)=O	2356485437	GNHDYADECXWURV-IVZWLZJFSA-N	232.232	0.243	0	1	BCAF	
CCCC(=O)N1C[C@H]([C@@H](C)COC(C)=O)C1=O	26293953	ZRQMYUXMKJRPSF-WCBMZHEXSA-N	241.287	0.971	0	1	BCAF	
CO/C(O)=C/C1=N[C@@H]2CCCC[C@@H]2NC1=O	103529331	WLEMZKATWGOGEM-ZMNORWQDSA-N	224.260	0.914	0	1	BCAF	
C[C@@H]1OC=C(C(=O)O)[C@@H]2CC=C(CO)[C@@H]12	69482196	ZUQOROREPDUUER-KADJCCMJSA-N	210.229	0.928	0	1	BCAF	biogenic,in-vitro
C[C@@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1	40430264	YVKBOZCWSWAIOC-LBPRGKRZSA-N	230.271	0.870	0	1	BCAF	
CN(C)c1cccc(S(=O)(=O)N[N+](=O)[O-])c1	1857544922	DFHIKHPDFRFFRS-UHFFFAOYSA-N	245.260	0.223	0	1	BCAF	
O=C1CC[C@]2(c3ccccc3)OC[C@H](O)CN12	27522778	YGZWVPKZPLXBRW-DGCLKSJQSA-N	233.267	0.853	0	1	BCAF	
c1cc2c(cc1NC1=NCCN1)NCCN2	53057225	RWDJYHMGMOOTRK-UHFFFAOYSA-N	217.276	0.895	0	1	BCAF	
CCO[C@@H]1C[C@@H]2OC(=O)[C@@H]1C=C2C(=O)OC	105493978	UCXFKRJNIWNODK-VDAHYXPESA-N	226.228	0.436	0	1	BCAF	
CN1C(=O)/C(=C\c2ccnc(O)c2)NC1=S	474609290	OTYAFVSZQQBYBV-QPJJXVBHSA-N	235.268	0.475	0	1	BCAF	
Cc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1C	586886530	BBDANBZYDZFGBA-MWLCHTKSSA-N	236.271	0.566	0	1	BCAF	
COC(=O)c1ccc2nc(C[C@H](C)O)[nH]c2n1	586893846	XABVZNIXCKDZGO-LURJTMIESA-N	235.243	0.668	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2c(O)ncnc2[nH]1	586926898	QMZRNMXBLFXHME-NSCUHMNNSA-N	240.244	0.074	0	1	BCAF	
C=C(NC(C)=O)c1nc2ccc(C(N)=O)cc2[nH]1	587202239	BZBMMHKVFYWZEB-UHFFFAOYSA-N	244.254	0.769	0	1	BCAF	
CCNC(=O)CCc1nc2ncc[nH]c-2n1	587231206	UFEFURGOHIIXQA-UHFFFAOYSA-N	219.248	0.373	0	1	BCAF	
CCCC/C=C/[C@@H](NCC(=O)O)C(=O)O	1561528259	YPKYLMNOFUNGQN-HQZHTGGTSA-N	215.249	0.860	0	1	BCAF	
CN1C[C@@H](c2cccc(=O)[nH]2)C[C@@H](CO)C1	38321748	CUHBAHMWNDOHGZ-ZJUUUORDSA-N	222.288	0.403	0	1	BCAF	biogenic,in-vitro
CN(CCCP(=O)(O)O)C(=S)S	95564949	RAZDJXXJOUOBHZ-UHFFFAOYSA-N	229.263	0.701	0	1	BCAF	
CC1(C)C[C@H](O)C[C@]2(C)OC(=O)C[C@@]12O	15274248	XSZPDSCYNQJNEM-BKDNQFJXSA-N	214.261	0.604	0	1	BCAF	
Cn1cc(-c2ccncc2/C=C/C(N)=O)cn1	584627432	SAMVZXRRXPSQOE-NSCUHMNNSA-N	228.255	0.981	0	1	BCAF	
O=C(O)C(=O)c1c(O)c(=O)[nH]c2ccccc12	27558423	ZJSVMNIFCAPMIL-UHFFFAOYSA-N	233.179	0.501	0	1	BCAF	
CN(C)c1noc([C@@H]2CN3CCC2CC3)n1	40466664	VCFKLODMDFHOCW-SECBINFHSA-N	222.292	0.945	0	1	BCAF	
CC[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)C(C)C	238762183	LSNJJLSNHUQRSH-KKOKHZNYSA-N	248.319	0.314	0	1	BCAF	
Nc1ncnc2[nH]c([C@H]3CC[C@@H]3N)nc12	587246411	IMGUCADJCHVMPE-WHFBIAKZSA-N	204.237	0.140	0	1	BCAF	
N=c1[nH]cc2nc([C@H](O)C3CCOCC3)nc-2[nH]1	586916790	OVRTUNZICCFNDP-MRVPVSSYSA-N	249.274	0.177	0	1	BCAF	
N[C@@H](N=O)C(=O)NCc1ccc(F)cc1	957654787	TXNDFWRVUNYKJK-QMMMGPOBSA-N	211.196	0.493	0	1	BCAF	
CSCC[C@@H](N)C(=O)NC=C(O)O	100387586	BYWKBQCELLGCBT-RXMQYKEDSA-N	206.267	0.098	0	1	BCAF	endogenous,in-vitro
Cc1cc2n(c(=O)c1)C[C@@H]1CNC[C@H]2C1	36079892	BMELFMSHGRMUAH-VHSXEESVSA-N	204.273	0.863	0	1	BCAF	
C[C@@H]1O[C@@H](O[C@H](C)CC[C@@H](C)O)[C@H](O)C[C@H]1O	36386609	IIHKPFPJXRXZQS-KCUSNBPKSA-N	248.319	0.409	0	3	BCAF	
CC(C)[C@@](C)(O)c1nc2cnnc(O)c2[nH]1	586887518	ITLUGUAYBGGGCL-SNVBAGLBSA-N	222.248	0.922	0	1	BCAF	
O=C(CC(=O)C(=O)O)CC(=O)c1ccccn1	100063231	BYCBWIGGSIQBFE-UHFFFAOYSA-N	235.195	0.267	0	1	BCAF	
CC(=O)NC[C@H](N)C(=O)c1ccc(C)cc1	36382796	UMYYDQQBYIAHEF-NSHDSACASA-N	220.272	0.641	0	1	BCAF	
CC1(C)C[C@@H]2CC[C@H](O)[C@H]2[C@@H](CCO)N1	254129589	UPTXXERURBCTHP-ZRUFSTJUSA-N	213.321	0.896	0	3	BCAF	
CS(=O)(=O)/C=C\c1nc2cccnc2[nH]1	586927787	WGZRWNAMGPGUAH-XQRVVYSFSA-N	223.257	0.973	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2cccc(Cl)c2[nH]1	586886388	FLFMVCZNMFPEEA-VXNVDRBHSA-N	242.662	0.603	0	1	BCAF	
Cc1n[nH]c2nnc3nc(CCC(=O)O)[nH]c3c12	103213510	PVTQCOYICGYATP-UHFFFAOYSA-N	246.230	0.555	0	1	BCAF	
CN(C)/C(=C\[N+](=O)[O-])N(C)C[C@@H]1CCOC1	98083795	PFCIRVVELYBRAQ-HZAKCSEPSA-N	229.280	0.592	0	1	BCAF	
CC1(C)OC(=O)C(c2nc3ncc[nH]c-3n2)=C1N	587255509	PXWPAOPANKXYIL-UHFFFAOYSA-N	245.242	0.310	0	1	BCAF	
CC(C)[C@H](C(=O)O)N1NC2=COCCN2C1=O	957743222	KVVZNPWKWUFKMO-MRVPVSSYSA-N	241.247	0.167	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(CO)=CCN2C1	2356329992	NTPPHLOCCPNXRD-VXGBXAGGSA-N	237.299	0.871	0	1	BCAF	
O=C(c1ccncc1)N1C[C@@H]2CNC[C@H](C2)C1	101570273	OWGALOIRPXUFMD-QWRGUYRKSA-N	231.299	0.763	0	1	BCAF	
C[C@]1(CO)C(=O)OC[C@@H]2C(CO)=CC[C@@H]21	33831384	BTTOWNPBHGPOLE-WCABBAIRSA-N	212.245	0.097	0	1	BCAF	biogenic,in-vitro
COC(=O)/C(C)=C/C=C/[C@@](C)(O)[C@@H](C)O	33955359	VRPFJYGFBAJGLE-NPMAGFNESA-N	214.261	0.794	0	1	BCAF	
CO[C@@H]1CC[C@H](O)[C@@H](/C=C/[N+](=O)[O-])C1	195480598	QYXZOFLIRWHLBP-DMBFMJDUSA-N	201.222	0.953	0	1	BCAF	
CNC[C@@H]1Oc2ncccc2C(=O)N(C)C[C@H]1C	95663894	AWPGIUIXBFDDGE-KOLCDFICSA-N	249.314	0.770	0	1	BCAF	
COC(=O)c1cc2nc(C[C@@H](C)O)[nH]c2cn1	586888302	CBWAJFMDEALWPG-ZCFIWIBFSA-N	235.243	0.668	0	1	BCAF	
CC(=O)CC1=C(OC(C)C)C2(OCCO2)[C@@H]1O	5963065	CJJMYVHCQGSWTN-SNVBAGLBSA-N	242.271	0.762	0	1	BCAF	
Nc1nc2c(ccn2[C@@H]2C=C[C@H](CO)C2)c(=O)[nH]1	9668018	GZBVBVJXVXIGST-JGVFFNPUSA-N	246.270	0.416	0	1	BCAF	
CC(C)C[C@H](O)[P@](=O)(O)NCC(=O)O	13522075	PHSVSFCWOZZVPM-SSDOTTSWSA-N	225.181	0.211	0	1	BCAF	
CO[C@@H](C)CO[C@@H](C)CO[C@@H](C)CO	31703621	WAEVWDZKMBQDEJ-GUBZILKMSA-N	206.282	0.824	0	1	BCAF	
CCOC(=O)c1c(O)c(=O)[nH]c2ccc(N)cc12	84668375	RMQJQGPAQZNJJO-UHFFFAOYSA-N	248.238	0.993	0	1	BCAF	
COC(=O)c1cccc2nc(COCCN)[nH]c12	587246533	RYIAHTVUTNSPEM-UHFFFAOYSA-N	249.270	0.825	0	1	BCAF	
Nc1ncnc2nc(/C=C/C=C\C(=O)O)[nH]c12	587969782	WWVJVYZWMNIERH-TZFCGSKZSA-N	231.215	0.589	0	1	BCAF	
O=S1(=O)N=Cc2c(F)cccc2O1	1857577782	BQCRYMCXGCDQPW-UHFFFAOYSA-N	201.178	0.882	0	1	BCAF	
CC(=O)Oc1ccc2c(c1)C[C@H]1NC(=O)NC1=N2	13824633	LOCRNRZZLJEHDY-SNVBAGLBSA-N	245.238	0.879	0	1	BCAF	
CC(=O)N1C(=S)NC(=O)[C@@H]1Cc1ccccc1	16917169	YDHDBACVPOMBMF-JTQLQIEISA-N	248.307	0.861	0	1	BCAF	
Cc1ccnc2nc(NC(=O)[C@H]3CCCO3)nn12	6746257	JCOGBYCHFDMTSI-MRVPVSSYSA-N	247.258	0.550	0	1	BCAF	
C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1	100084001	LSLSZASQWJAEHT-LPEHRKFASA-N	244.287	0.563	0	1	BCAF	in-vitro
COc1cccc([C@@H]2[C@H](O)[C@H](O)[C@@H](C)N2C)c1	2356498825	KEXOKWCAAZNETD-STRQVWJDSA-N	237.299	0.792	0	1	BCAF	
COc1ccc(C(=O)[C@@H](O)CC(C)=O)cc1O	2356558254	REQVYVVFQYCRMD-JTQLQIEISA-N	238.239	0.924	0	1	BCAF	
CCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC	66258554	LSHRFJUJUFOCMZ-CYDGBPFRSA-N	245.363	0.744	0	1	BCAF	
CCCCN1C(=O)C(C)(C)OS1(=O)=O	95582974	YVFYYAQSLHBKKF-UHFFFAOYSA-N	221.278	0.669	0	1	BCAF	
COc1cccc(C(=O)c2nonc2N)c1	98208066	SIOKNPJSYPBGMD-UHFFFAOYSA-N	219.200	0.891	0	1	BCAF	in-vitro
Nc1nccc2nc(CC3CC(N)C3)[nH]c12	587255159	GGVUCBDZCCIRJY-UHFFFAOYSA-N	217.276	0.820	0	1	BCAF	
Cc1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2n1	586890901	PORNOPZIOXXVOT-SSDOTTSWSA-N	235.243	0.644	0	1	BCAF	
O=C1NC[C@@H](O)Cn2c1cc1ccccc12	169352563	VHYVVIDYDAGJDI-SECBINFHSA-N	216.240	0.746	0	1	BCAF	
Cn1cc(Br)c([C@@H](N)N=O)n1	957572229	JEYLLRVLHUSEDA-YFKPBYRVSA-N	219.042	0.906	0	1	BCAF	
N[C@@H](Cc1ccccc1)[C@H](O)CCC(=O)O	13559522	RZDSOGPADIZKDQ-WDEREUQCSA-N	223.272	0.782	0	1	BCAF	
CCOC(=O)[C@H]1[C@H](CC)NC(=S)N[C@@]1(C)O	13572826	DBAGEBFGKIAXIJ-PJKMHFRUSA-N	246.332	0.131	0	1	BCAF	
O=S1(=O)CCc2ccc(O)cc2O1	96914363	LAEKKWABUNOBMT-UHFFFAOYSA-N	200.215	0.657	0	1	BCAF	
O=C1[C@H]2C[C@H]3CC[C@]2(O3)[C@@H]2OCCCN12	102679996	QIZJFSJXVDBGGC-DEKFOEGESA-N	209.245	0.513	0	1	BCAF	
C[C@H]1CCO[C@H](c2nc3c(O)nc(N)nc3[nH]2)C1	586917939	YSGQQQQHOSOVLC-WDSKDSINSA-N	249.274	1.128	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(F)cnc2[nH]1	587234347	FJDCZHHZCJZFON-BQBZGAKWSA-N	234.234	0.947	0	1	BCAF	
CC/C=C/CC[C@H](O)C(=O)NCC(=O)O	1561528153	CMKVIWLIXJZNLA-RTMURIBGSA-N	215.249	0.295	0	1	BCAF	
OC[C@H](O)c1cc2ccc(O)cc2cn1	1857609278	OBOLRMAJLIMIGK-NSHDSACASA-N	205.213	0.966	0	1	BCAF	
COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)CC(=O)C[C@H]12	2356316233	OBKKJIQNSYTIOB-HIBAHJJLSA-N	240.255	0.623	0	1	BCAF	
COc1cc(O)cc2c1C(=O)O[C@H](CO)C2	2356326163	VAKHZMSIZBDNJR-QMMMGPOBSA-N	224.212	0.475	0	1	BCAF	
CC1(C)Oc2ccc(CO)cc2[C@@H](O)[C@@H]1O	2356450540	ZACBNTNIKUDDES-MNOVXSKESA-N	224.256	0.744	0	1	BCAF	
CC(=CC[C@@]12C=C(CO)C[C@@H]1OC2=O)CO	2356597129	VGNVWIDTLMLHBU-CMPLNLGQSA-N	224.256	0.549	0	1	BCAF	
Nc1nc2c(ncn2[C@H]2CC[C@H](CO)C2)c(=O)[nH]1	1612901	PMPFSQREEWMOPZ-BQBZGAKWSA-N	249.274	0.035	0	1	BCAF	
C/C=C/c1oc(=O)c(CO)c(OC)c1CO	14610727	OGXXOFURFAHPLQ-ONEGZZNKSA-N	226.228	0.666	0	1	BCAF	
CC(C)NOC[C@H](O)CNC(C)(C)C	27705279	OVHQHBOOSRWWJG-SECBINFHSA-N	204.314	0.665	0	1	BCAF	
CC(C)[C@H](N)C(=O)NC(CCCCN)=C(O)O	100388843	VFOAJYFWBPRYJC-VIFPVBQESA-N	245.323	0.500	0	1	BCAF	endogenous,in-vitro
Nc1ncc([S@](=O)c2ncccn2)s1	26499709	YTYDLVCHNWUPHO-CQSZACIVSA-N	226.286	0.682	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@H](N)CC(=O)O)=C(O)O	69486534	XDUJGXNBOBGRHF-NTSWFWBYSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
CC(=O)N1CC[C@@H](c2ccnc(N(C)C)n2)C1	72187784	WMOJUMMIPACAAI-SNVBAGLBSA-N	234.303	0.878	0	1	BCAF	
N=C1N[C@H]2n3cccc3C(=O)N3CCC[C@]23N1	49563602	DBYKPFUBHBFDQT-GXSJLCMTSA-N	231.259	0.060	0	1	BCAF	
COC[C@@H]1[C@H]2Cc3c(n[nH]c3-c3nnn[nH]3)[C@H]21	49046065	SNHAYNGAPALUSS-QPPQHZFASA-N	232.247	0.122	0	1	BCAF	
O=C(CNc1nncs1)Nc1nncs1	103195672	BCNKDFKUTGHLTE-UHFFFAOYSA-N	242.289	0.440	0	1	BCAF	
CC(C)C[C@H](NC=O)C(=O)N1CCCC1=O	2356801144	RJUBCHXDUMKQQH-VIFPVBQESA-N	226.276	0.296	0	1	BCAF	
CCCCCNS(=O)(=O)[C@@H]1CCOC1=O	73141640	QLGULHDDJDOMCT-MRVPVSSYSA-N	235.305	0.412	0	1	BCAF	
O=c1[nH]c2nonc2nc1NCCC(F)(F)F	1911572059	PLEPSZLIZXMLIU-UHFFFAOYSA-N	249.152	0.670	0	1	BCAF	
C[n+]1ccn(Cn2nnc3ccccc32)c1	653693458	UMFFBCHVILVFCE-UHFFFAOYSA-N	214.252	0.563	0	1	BCAF	
COC(=O)C[C@H](C)Cc1nc2c(N)ncnc2[nH]1	587784792	JIPKXBWJTCCURG-ZCFIWIBFSA-N	249.274	0.677	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](O)C3	587561472	RFRSMXIVGRCGGY-ZCFIWIBFSA-N	233.227	0.286	0	1	BCAF	
O=C(O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1	587560369	GVXMKTZPFRAZBN-RXMQYKEDSA-N	247.210	0.235	0	1	BCAF	
Oc1cncc([C@H]2CN3CCC2CC3)n1	13448205	MPWGWNYERKOKFI-VIFPVBQESA-N	205.261	0.991	0	1	BCAF	
O=C1CCCN(C(=O)c2ccccc2)N1	28766891	IDWPJXAQOGRNSA-UHFFFAOYSA-N	204.229	0.954	0	1	BCAF	
CCOC(=O)Cc1nc2cccc(C(N)=O)c2[nH]1	587777829	ZQLBGEKZNBLILS-UHFFFAOYSA-N	247.254	0.767	0	1	BCAF	
N=c1[nH]cc2nc(CCOCC3CC3)nc-2[nH]1	587782888	ACSRBYSCRRZZCM-UHFFFAOYSA-N	233.275	0.686	0	1	BCAF	
Nc1ccnc2[nH]c(C[C@H]3COCCO3)nc12	586910152	MMKMZMBSFCSTLT-ZETCQYMHSA-N	234.259	0.498	0	1	BCAF	
Cc1nccc2[nH]c([C@@]3(N)CCOC3)nc12	587248300	MAMODQBFBGLGJC-LLVKDONJSA-N	218.260	0.841	0	1	BCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1O[C@H]1C	11677406	SPKNARKFCOPTSY-BMRIVFFLSA-N	212.201	0.187	0	1	BCAF	
O=c1[nH]nc(-c2ccccc2)n1-n1cnnc1	1858001	BJBJFAOIDLIHGT-UHFFFAOYSA-N	228.215	0.141	0	1	BCAF	
O=C1N[C@@H]2CCN[C@@H]2C(=O)N1Cc1ccccc1	4260722	BDTRASKMGCAJGU-MNOVXSKESA-N	245.282	0.469	0	1	BCAF	biogenic
O=C(O)CC1=C(c2ccccc2)CN[C@@H]1C(=O)O	27851679	YUCYANUOJBYLJW-LBPRGKRZSA-N	247.250	0.971	0	1	BCAF	
CC(=O)Nc1ccc(OC[C@@H](O)[C@@H](C)N)cc1	28768877	KVOJJQCIKSYBTG-PRHODGIISA-N	238.287	0.732	0	1	BCAF	
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	28826403	ZLJHYEBMWQWJFY-FHNUBNKASA-N	223.272	0.947	0	1	BCAF	
O=C(CCP(=O)(O)O)Nc1ccon1	96907999	CCVQCUNRGAWFJF-UHFFFAOYSA-N	220.121	0.181	0	1	BCAF	
CN1CCN2C(=O)c3ccccc3C[C@@H]2C1	96908032	QDYRRVYBEFMEOR-LLVKDONJSA-N	216.284	0.999	0	1	BCAF	
COC(=O)[C@H]1C[C@H]2N[C@H]1CC[C@@H]2OC(C)=O	103018977	OQEZCRILFQEXNM-QEYWKRMJSA-N	227.260	0.232	0	1	BCAF	
C[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CC(=O)O)O2)O1	207292602	TZUFEMKJENBYIQ-WHQQTDPMSA-N	216.233	0.506	0	1	BCAF	
CC(=O)OC1=C(F)[C@@H](C(C)=O)[C@@H]2CO[C@H]1O2	1857638513	BSVPVGKLYJGTTQ-BYULHYEWSA-N	230.191	0.691	0	1	BCAF	
N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](O)C1	27994099	ZMINVKGIIMWQTM-DCAQKATOSA-N	226.320	0.487	0	1	BCAF	
C[C@]1(O)C[C@H]2C[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O	263591134	DCZRSTLRLDUBSX-YRVBIBJRSA-N	214.217	0.179	0	3	BCAF	
C[C@H](F)[C@H](N)c1nc2ccnc(N)c2[nH]1	587124839	PHBDDOYGELWSEK-NJGYIYPDSA-N	209.228	0.898	0	1	BCAF	
O=C(/C=C/[C@@H]1C[C@H](O)[C@H](O)C1)Nc1ccncc1	102844133	VFVQCRGIPVCSLU-KRDPATHVSA-N	248.282	0.708	0	1	BCAF	
O=C(O)c1ccc(OC[C@H](O)CCO)cc1	2356513045	PHFKAOOIRVZKGJ-SECBINFHSA-N	226.228	0.507	0	1	BCAF	
C[C@@H]1OC(=O)c2ccc(O)c(C(=O)O)c2[C@@H]1O	2356737255	GRDZRGXHJIYWOU-AJAUBTJJSA-N	238.195	0.683	0	1	BCAF	
C[C@@H](O)[C@H](O)/C=C\c1cccc(O)c1C=O	212390271	ZZWHWGZFHPVYFV-AXTPTDMJSA-N	222.240	0.960	0	1	BCAF	
C[C@@H](O)/C=C\[C@]1(O)[C@H](C)CC(=O)C[C@]1(C)CO	238755178	RLKZNMMKYFJAPM-VFBQYOGXSA-N	242.315	0.652	0	1	BCAF	
Cn1cc(Oc2nc3cnccc3c(=O)[nH]2)cn1	653706336	ORCCBLXIUOTRKA-UHFFFAOYSA-N	243.226	0.844	0	1	BCAF	
NC1CC(Cc2nc3c(O)ncnc3[nH]2)C1	587255143	FUVKWMNXHRPFRG-UHFFFAOYSA-N	219.248	0.338	0	1	BCAF	
O=C(O)C1=CN/C(=C\Oc2ccccc2)NC1=O	957723657	BCKMZIXQFHSILH-JXMROGBWSA-N	246.222	0.552	0	1	BCAF	
Nc1cccc([C@H]2CCN[C@@H]2C(=O)O)c1	1772581215	PNMMNDOUJFLGIH-ZJUUUORDSA-N	206.245	0.799	0	1	BCAF	
CCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	64513235	ZVMZNHYKVZOANX-BZNPZCIMSA-N	209.245	0.559	0	1	BCAF	
COc1ccc([C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)cc1	95921319	RMKWLQBEDHKISQ-VKZDFBPFSA-N	223.272	0.450	0	1	BCAF	in-vitro
O=C(O)c1ccc2nc3c(nc2c1)[C@H](O)C3=O	958080113	XFTDUPFUSLDXIN-JTQLQIEISA-N	230.179	0.558	0	1	BCAF	
C=C(OC1=CC=C[C@H](C(=O)O)[C@H]1O)C(=O)O	6761105	QRKPDBWHNQBKDO-POYBYMJQSA-N	226.184	0.117	0	1	BCAF	in-vivo
CCC(=O)[C@H](O)c1c(OC)cc(=O)oc1C	2356723921	XFUASGOQVURFSC-NSHDSACASA-N	226.228	0.969	0	1	BCAF	
Nc1n[nH]c2cc(-c3ccncc3)[nH]c(=O)c12	72108767	ATHHKEPKTYFCLO-UHFFFAOYSA-N	227.227	0.895	0	1	BCAF	
N=C(N)c1ccc2nc(COCC(=O)O)[nH]c2c1	587563154	NFQDWWLGMBZLGR-UHFFFAOYSA-N	248.242	0.448	0	1	BCAF	
O=C1CSC[C@@H](c2nc3cncnc3[nH]2)N1	587042562	MELCFYSIESQHOQ-LURJTMIESA-N	235.272	0.257	0	1	BCAF	
CC(=N)NC[C@H](F)CC[C@H](N)C(=O)O	13559431	JCNDIEMMUWNKKT-RQJHMYQMSA-N	205.233	0.103	0	1	BCAF	
CCN1C(=O)c2ccccc2[C@]12CC(=O)NC2=O	13651384	MNGDSRTUYBWZMW-ZDUSSCGKSA-N	244.250	0.404	0	1	BCAF	
C[C@H](C1=c2cc(O)ccc2=NC1=O)c1ccc[nH]1	16052361	VWQVBIPGKIAUGA-QMMMGPOBSA-N	240.262	0.835	0	1	BCAF	in-vivo
CC(=O)[PH](O)(O)[C@H](N)Cc1ccccc1	169719868	AMXZDVBQBAZUEX-JTQLQIEISA-N	229.216	0.625	0	1	BCAF	
CC1=C(C(N)=O)[C@H](c2ccco2)NC(=O)N1	103243197	DLPMGHLISCJJMA-QMMMGPOBSA-N	221.216	0.393	0	1	BCAF	
C[C@H](O)[C@H](C)OC(=O)[C@H](O)Cc1ccccc1	2356658489	UHCVHIWAANFGCC-JBLDHEPKSA-N	238.283	0.903	0	1	BCAF	
CCCC[C@@H]1OC(=O)C(=O)[C@@H]1C(=O)OC	28341628	AWFIFANCIVATPW-NKWVEPMBSA-N	214.217	0.460	0	1	BCAF	
OCCCCc1ccc2c(O)nc(O)nc2n1	587560128	BTFDYXGKSJRNKX-UHFFFAOYSA-N	235.243	0.751	0	1	BCAF	
CS(=O)(=O)CS(=O)(=O)Cc1ccccc1	196337854	YMEITWSIAATQMM-UHFFFAOYSA-N	248.325	0.604	0	1	BCAF	in-vitro
CCC[C@@]1(N)C[C@H](OC)O[C@@H](C)[C@@H]1O	17257694	ISURZKXDHYVLDF-QCLAVDOMSA-N	203.282	0.626	0	1	BCAF	
COC(OC)c1c[n+]([O-])c2ccccc2[n+]1[O-]	38612168	BWTLITYWRKJWIM-UHFFFAOYSA-N	236.227	0.398	0	1	BCAF	
CNC(=O)[C@H]1C(=O)N=NN1CCC(C)C	1772588997	SSNMLIWMLTVUOO-ZETCQYMHSA-N	212.253	0.357	0	1	BCAF	
COc1c(C)c(/C=C/C(=O)O)oc(=O)c1CO	1772656680	PNVIMUICOUEQEE-ONEGZZNKSA-N	240.211	0.547	0	1	BCAF	
N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1	26263761	ZISJSLDVHYPEFB-LBPRGKRZSA-N	245.282	0.797	0	1	BCAF	
CN1C[C@H](N)C[C@H]1c1nc(-c2cnccn2)no1	2356855463	RDUSGZHXWBXAKB-APPZFPTMSA-N	246.274	0.231	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCCO	195420628	LZZLQDMQTMMXCJ-IMSYWVGJSA-N	221.256	0.176	0	1	BCAF	
CN1C(=O)/C(=C\c2ccc(O)nc2)NC1=S	263620579	IWSWTVREIULVFV-QPJJXVBHSA-N	235.268	0.475	0	1	BCAF	in-vitro
COC(=O)/C=C/COC[C@@H]1[C@H]2CCC(=O)[C@H]21	299814879	VLNKEZYMKJSLPJ-PRCTXBEFSA-N	224.256	0.957	0	1	BCAF	
Nc1ccc(Cc2nc3cnncc3[nH]2)cn1	587255039	WBWWAQOUOVOTLT-UHFFFAOYSA-N	226.243	0.921	0	1	BCAF	
CN1C(=O)C([C@@H](N)N=O)=C(N)C12CCCC2	957691093	ZFCDSKYELUQMLS-QMMMGPOBSA-N	224.264	0.035	0	1	BCAF	
COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1	1645976	CFMJVOSEWRJGEP-SECBINFHSA-N	248.238	0.394	0	3	BCAF	
Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H]1CO	3581839	SKHQGPMILDEHMB-HTQZYQBOSA-N	233.275	0.742	0	1	BCAF	
O=C(O)CCC(=O)N1CCCC1=C(O)O	69488822	VVEHKIVTYLISGA-UHFFFAOYSA-N	215.205	0.759	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@H](O)[C@](C)(O)[C@@H](O)[C@@H](C)C(=O)O	2356669543	GQRHWZJLXPDUAP-IRHRITDKSA-N	234.292	0.226	0	1	BCAF	
C[C@@H]1CSc2nc3nc(O)[nH]c3c(=O)n2C1	26572881	SHHODMNJHSGMRR-BYPYZUCNSA-N	238.272	0.567	0	1	BCAF	
CC(C)=CCNC1=NC=NC2=NC=N[C@@H]21	5854231	XVVUABVHOSCDJP-MRVPVSSYSA-N	203.249	0.792	0	1	BCAF	biogenic
O=C(O)NCS(=O)(=O)c1cccs1	473085566	XYMWOMIUGVQXQK-UHFFFAOYSA-N	221.259	0.747	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccccc2F)N2CCC[C@@H]12	299840556	VJPRRFPBLYHSLI-QWRGUYRKSA-N	248.257	0.988	0	1	BCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cccnc2[nH]1	587969861	AUKXNPQTITXFGX-KVSKUHBBSA-N	247.210	0.457	0	1	BCAF	
COc1nc(=O)n([C@H]2C=C[C@H](CO)O2)cc1C	26947525	HVGFZXHXFFJSCJ-RKDXNWHRSA-N	238.243	0.006	0	1	BCAF	
Cc1c(N)cccc1O[C@H](CCO)C1=NCCN1	27712351	GUAVHPIOLUVSLW-GFCCVEGCSA-N	249.314	0.709	0	1	BCAF	
C[C@H]1CCC[C@]2(OC[C@H](CO)[C@@H]2O)O1	35050069	HHDGDTYWRGJPKE-XKNYDFJKSA-N	202.250	0.271	0	1	BCAF	
O=C1N[C@@](O)(c2cccc(O)c2)c2ccncc21	64379410	KZNWFKKNAHKDFY-CYBMUJFWSA-N	242.234	0.724	0	1	BCAF	
COCCNc1nc(C)cc2c1c(N)nn2C	72112677	VBJIUGWTVABXEN-UHFFFAOYSA-N	235.291	0.917	0	1	BCAF	
O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@]1(OCCCN21)[C@@H]35	169326417	LYKRXSOAZPJOIH-SCKGEYFTSA-N	231.295	0.495	0	1	BCAF	
C[C@@H](CCC(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26169008	HFEMSXUDDXCQCC-JGVFFNPUSA-N	243.259	0.563	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@H]2[S@]1=O	26285035	JBUQVTAGGAMBSK-KXHHVGMCSA-N	243.284	0.649	0	1	BCAF	
CCc1n[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	28868061	OMMALGTXZQMTJL-UHFFFAOYSA-N	221.216	0.073	0	1	BCAF	
O=CN(O)C[C@@H]1Sc2ccccc2NC1=O	29245148	HDJMBYXACINSRS-VIFPVBQESA-N	238.268	0.947	0	1	BCAF	
Cc1cccc2c1C(=O)N[C@@H]1CCNCCN21	34638976	IDTOIAGIXRXDMI-NSHDSACASA-N	231.299	0.864	0	1	BCAF	
COc1ccc(-c2nc(N)nc(N)n2)c(O)c1	36387977	GZZCIIGPVLBUOP-UHFFFAOYSA-N	233.231	0.417	0	1	BCAF	
CC[C@@H](C[PH](O)(O)C(C)=N)C(=O)O	81924864	CXMKTLBDHJBNSF-LURJTMIESA-N	209.182	0.659	0	1	BCAF	
C[C@H](O)C[C@H](O)CC[C@H]1OC(=O)[C@@H]1C	238755587	JJZVXCYJOAIQSX-JQCXWYLXSA-N	202.250	0.460	0	1	BCAF	
COc1cc(C)c(CO)c2c1C(=O)O[C@H]2O	238777541	GRPDFZWZVGSOSZ-SNVBAGLBSA-N	224.212	0.657	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@@H](O)CC3	587561759	VRDWDOKLVSDWKQ-LURJTMIESA-N	219.200	0.416	0	1	BCAF	
CCOCCOCc1nc2ncc[nH]c-2n1	587779058	URKPLEGNRVXCIB-UHFFFAOYSA-N	222.248	0.858	0	1	BCAF	
Nc1cccc(S(=O)(=O)NC2=CCCN2)c1	957925250	AZYLJBFRFSTUQW-UHFFFAOYSA-N	239.300	0.382	0	1	BCAF	
Nc1c(C(=O)O)cc(Br)c[n+]1[O-]	103252625	PSUGBXCFFVOVPX-UHFFFAOYSA-N	233.021	0.363	0	1	BCAF	
CCCC[C@@H](N)NCCC[C@H](N)C(=O)O	58649375	RLYDQIKERMGUOF-IUCAKERBSA-N	217.313	0.243	0	1	BCAF	in-vitro
Nc1ccnc2c1ncn2[C@@H]1CC[C@H](CO)O1	27328542	XBERBBHLXKDBNU-APPZFPTMSA-N	234.259	0.683	0	1	BCAF	
COc1cc(=O)oc(C(C)=O)c1COC(C)=O	2356718497	XPYPYEUMFMEITF-UHFFFAOYSA-N	240.211	0.914	0	1	BCAF	
NC[C@](O)(CCc1ccccc1)C(=O)O	98208085	IUOCOUFAWITNIG-LLVKDONJSA-N	209.245	0.394	0	1	BCAF	in-vitro
C[N+]1=C(O)c2cc3c(cc2CC1)OCO3	238764347	WIUVXEAALLSOQN-UHFFFAOYSA-O	206.221	0.918	0	1	BCAF	
N=c1[nH]cc2nc([C@@H]3CCOC3)nc-2[nH]1	586912839	WUOCHXIKFTZMGI-RXMQYKEDSA-N	205.221	0.221	0	1	BCAF	
c1cc2[nH]ncc2cc1CCc1nn[nH]n1	205561999	AFTKSYWTEVKVBX-UHFFFAOYSA-N	214.232	0.861	0	1	BCAF	
C/C=C(\NC(=O)CCCNC(C)=O)C(=O)O	26027399	DKGRDKLODRMTGQ-BAQGIRSFSA-N	228.248	0.007	0	1	BCAF	
Cc1cccc2c(=O)n(-c3nnn[nH]3)cnc12	26484934	WHANUZVJGJCMAX-UHFFFAOYSA-N	228.215	0.207	0	1	BCAF	
CCCC[C@H](O)[C@H]1OC(=O)C=C(OC)[C@@H]1O	2356855395	RCXLTHIZMBFOFN-BKDNQFJXSA-N	230.260	0.354	0	1	BCAF	
N[C@H](CNC(=O)C1=Cc2ccccc2C1)C(=O)O	43024121	LZAHALZECHAYSI-LLVKDONJSA-N	246.266	0.154	0	1	BCAF	
Nc1ccnc2[nH]c([C@H](N)C3COC3)nc12	587256811	NCDKICWJOYVJJE-SSDOTTSWSA-N	219.248	0.186	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2c(N)ccnc2[nH]1	587123984	MDYKFNNCQOTJBW-XINAWCOVSA-N	209.228	0.898	0	1	BCAF	
N[C@H]1CC[C@@H]1c1nc2c(O)ncnc2[nH]1	587246986	RUQVUXXYAFMDMC-WHFBIAKZSA-N	205.221	0.263	0	1	BCAF	
N[C@@H](Cc1ccc(C[C@H](N)N=O)cc1)N=O	957756717	KCQGNQKYQLEJAM-NXEZZACHSA-N	222.248	0.874	0	1	BCAF	
CCC/C=C(/OP(=O)(O)O)C(=O)O	13526280	LBHRVXNJFHUZKK-SNAWJCMRSA-N	210.122	0.864	0	1	BCAF	in-vitro
O=C1c2nc3nonc3nc2-c2cccc(O)c21	27322	BMCDYSCJROBZFC-UHFFFAOYSA-N	240.178	0.930	0	1	BCAF	
COc1cncc([C@H]2CN3CC[C@H]2C3)n1	13448268	ZDDPFMBZPFHRDP-IUCAKERBSA-N	205.261	0.904	0	1	BCAF	
CC[C@H]1C(=O)N(C)[C@H]2SC=CN2C1=O	28259310	FCBUPWUCIKONGW-IMTBSYHQSA-N	212.274	0.815	0	1	BCAF	
C[C@H]1CN2C(=O)c3cc4c(cc3O[C@@H]2O1)OCO4	72170690	VZJNRUUPVITVOZ-QTTZVWFDSA-N	249.222	0.952	0	1	BCAF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)C[C@H]1N2C	101026939	ZBNGGJNWFWYOJK-KKOKHZNYSA-N	241.287	0.716	0	1	BCAF	
Cc1cc2[nH]c(C[C@@H](O)CC(=O)O)nc2c(C)n1	586886870	CHGJCMBREVHRDL-MRVPVSSYSA-N	249.270	0.953	0	1	BCAF	
CN(C)C(=O)Cc1nc2cnc(Cl)[nH]c-2n1	587196947	DFCGPXRDNJQZJS-UHFFFAOYSA-N	239.666	0.589	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ncc[nH]c-2n1	587234965	KHYJOZFLCJWFQJ-NTSWFWBYSA-N	217.232	0.154	0	1	BCAF	
N[C@@H](CNCCc1ccccc1)P(=O)(O)O	653874488	DRHNMARMYWMTKK-SNVBAGLBSA-N	244.231	0.281	0	1	BCAF	
O=C(O)CNC(=O)C[C@H](O)c1ccccc1	1561528242	VYBVJMVAEFUFQW-VIFPVBQESA-N	223.228	0.311	0	1	BCAF	
CCCOC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	3954074	NTZUGGMOGMTBFK-RYPBNFRJSA-N	228.244	0.818	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@H](c2cccnc2)CC1=O	114097746	WCFSNOUAIPGJNH-GHMZBOCLSA-N	247.298	0.661	0	1	BCAF	
COC1=CC=CC2=C3NCCNC(=O)C3=CN[C]12	2356807229	KGWNIBHAARZPBO-UHFFFAOYSA-N	244.274	0.079	0	1	BCAF	
COC(=O)c1c(O)c2ncsc2[nH]c1=O	35010289	LCDDOWRDJAQPMR-UHFFFAOYSA-N	226.213	0.477	0	1	BCAF	
COC(=O)C12C([C@H]3C=C[C@H]1O3)[C@H]1C=C[C@H]2O1	195487186	FZOLXPHPIQXHQV-OZXIJEGASA-N	220.224	0.436	0	1	BCAF	
CN(C)C(=O)c1nnsc1NN=O	5836060	XMBDAHICYLHPSO-UHFFFAOYSA-N	201.211	0.333	0	1	BCAF	
COc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	27895988	ZKRIKTGLMRSFTD-NSHDSACASA-N	234.255	0.837	0	1	BCAF	
O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1	95580275	PSXPQUNJMZAIKK-AOOOYVTPSA-N	220.272	0.961	0	1	BCAF	
COc1ccc(C)c2c1C[C@@H]1CNCCN1C2=O	96908054	HATSPAUQABBECE-SNVBAGLBSA-N	246.310	0.974	0	1	BCAF	
Oc1nc2nc3n(c(O)c-2n1)CCCS3	100771651	RENXHZJIUDKKON-UHFFFAOYSA-N	224.245	0.685	0	1	BCAF	
CC(C)=CCC[C@H](C(=O)O)[C@@H]1CN=C(N)N1	198437020	WVCALCYXKSQZFA-IUCAKERBSA-N	225.292	0.720	0	1	BCAF	
CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1	299857986	FYQRBLGGKLIYRQ-AATRIKPKSA-N	247.254	0.026	0	1	BCAF	
CCN1C(=O)C=C(c2cccc(C(N)=O)c2)C1=O	299860342	JDUXUTVXIXQZCH-UHFFFAOYSA-N	244.250	0.558	0	1	BCAF	
CC[C@H]1C(=O)N2CCSC2=[N+](CC)C1=O	28265210	QKCLCYKGVSPHKN-SSDOTTSWSA-N	227.309	0.517	0	1	BCAF	
CN(C)C[C@H]1CN(C)C(=O)c2cccnc2O1	26276627	AMGSWNMQLPCPOH-VIFPVBQESA-N	235.287	0.476	0	1	BCAF	
CCc1cc(=O)oc2nc(COC)[nH]c(=O)c12	66075570	NDXSDBRPEPFABN-UHFFFAOYSA-N	236.227	0.585	0	1	BCAF	
C1=NC2=NC=N[C@H]2C(NCc2ccco2)=N1	6536740	AXUWBWDLAWSZPB-QMMMGPOBSA-N	215.216	0.619	0	1	BCAF	biogenic
CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21	35994168	UPFRLUKDHMINPH-UHFFFAOYSA-N	232.239	0.725	0	1	BCAF	
O=C(O)c1cc([N+](=O)[O-])c(CO)c([N+](=O)[O-])c1	167340820	YOBXEUXABOVUJP-UHFFFAOYSA-N	242.143	0.694	0	1	BCAF	biogenic
N[C@@H](CN1CCN(c2ccccc2)CC1)N=O	957695401	SSLHEPYSCKXJBX-GFCCVEGCSA-N	234.303	0.860	0	1	BCAF	
CCn1cc(C(=O)O)c(=O)c2ccc(CO)nc21	5957009	FRJDYPGZHOEEKU-UHFFFAOYSA-N	248.238	0.607	0	1	BCAF	world
C[C@@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O	13110995	ZNKRNBMMTYREOQ-PZWNZHSQSA-N	246.303	0.165	0	3	BCAF	
COC(=O)[C@@H](CO)c1ccc(O)c(OC)c1	14455084	ZQMCMXRXLGCJJJ-QMMMGPOBSA-N	226.228	0.650	0	1	BCAF	
CC[C@@H](C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	4475139	YRASDMUWFUDPGT-JIOCBJNQSA-N	229.276	0.796	0	1	BCAF	
CC[C@@H]1C(=O)N(C)[C@H]2SC=CN2C1=O	28259304	FCBUPWUCIKONGW-HZGVNTEJSA-N	212.274	0.815	0	1	BCAF	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O	105338038	REFMTLIXGKZVDF-OKNNCHMLSA-N	237.255	0.491	0	1	BCAF	
CCN1C(=O)[C@@H]2O[C@]3(C)C=C(C)C=N[C@@H]3[C@H]2C1=O	253639122	PPUOSUXYEXGLRT-DCJFZGGZSA-N	248.282	0.548	0	1	BCAF	
Nc1ncnc2[nH]c(-c3csc(O)n3)nc12	587017667	NNWRHNNNFNIWFK-UHFFFAOYSA-N	234.244	0.764	0	1	BCAF	
COCCCC(=N)NCCC[C@H](N)C(=O)O	1857589739	LQGSDZSPQRFCGG-QMMMGPOBSA-N	231.296	0.172	0	1	BCAF	
CNC(=O)[C@@]1(CC(C)C)C=CCN1C(C)=O	7992710	AAUDCECUTJMLMI-LBPRGKRZSA-N	224.304	0.936	0	3	BCAF	
CC(C)C[C@H](N)[P@](=O)(O)CC(=O)O	6358149	QLKPCHBADCFRHB-ZCFIWIBFSA-N	209.182	0.672	0	1	BCAF	in-vitro
CCO[C@H]1C[C@@H]2OC(=O)[C@@H]1C=C2C(=O)OC	105493975	UCXFKRJNIWNODK-YEPSODPASA-N	226.228	0.436	0	1	BCAF	
CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(C)=O	28120871	ISTBOGVTQSESCG-SCZZXKLOSA-N	227.308	0.356	0	1	BCAF	
CO[C@@H]1C[C@](N)(c2ccccc2)[C@@H](O)[C@H](C)O1	299815355	DQNLQXWJZHQNCA-BQUFFADESA-N	237.299	0.983	0	1	BCAF	
Nc1nc(O)c2nc(COC(F)(F)F)[nH]c2n1	587123700	JLAFQJYXSCXSTA-UHFFFAOYSA-N	249.152	0.677	0	1	BCAF	
COc1ccc(C(=O)[C@@H](CO)n2cnnc2)cc1	29307997	GLLHSMZIRVAOFX-LLVKDONJSA-N	247.254	0.703	0	1	BCAF	
COc1cc2nc(C[C@H]3COCCO3)[nH]c2cn1	586909836	JKDHYSPPEARQEB-QMMMGPOBSA-N	249.270	0.924	0	1	BCAF	
N[C@@H](CNS(=O)(=O)c1ccc(F)cc1)N=O	957654223	RJGDIVCUDGTRLX-MRVPVSSYSA-N	247.251	0.155	0	1	BCAF	
CC[C@H](O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1OCOC	2356696377	WVGBUXOISHDVKR-CKEKPRIKSA-N	232.276	0.698	0	1	BCAF	
O=NC(=O)CNS(=O)(=O)c1ccc(F)cc1	39715708	ATANXIMWDMRRIO-UHFFFAOYSA-N	246.219	0.397	0	1	BCAF	in-vivo
CCCN1CCCC[C@@H](NC(C)=O)C1=O	199261966	ZHUDKIDJSUEPKQ-SNVBAGLBSA-N	212.293	0.914	0	3	BCAF	
O=C(CO)c1cc2cccc(O)c2c(=O)o1	238765553	OFELWPIUPPMBTA-UHFFFAOYSA-N	220.180	0.674	0	1	BCAF	
C[C@H](Cc1nc2cnnc(O)c2[nH]1)N(C)C	587192479	UNOUBMVEFGTPMR-ZCFIWIBFSA-N	221.264	0.551	0	1	BCAF	
CN1C(=O)C([C@H](N)N=O)=C(N)C12CCCC2	957691092	ZFCDSKYELUQMLS-MRVPVSSYSA-N	224.264	0.035	0	1	BCAF	
O=C1C=C2[C@H](O)C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN13	14695365	BPTBWJUHULRABF-GOONRYMUSA-N	235.283	0.600	0	1	BCAF	biogenic,in-vitro
O=Cc1ccc(OC[C@H]2COC(=O)N2)cc1	6009892	FNSPRXCNQYSPRZ-VIFPVBQESA-N	221.212	0.986	0	1	BCAF	
C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@@]1=O	13683865	FXAMBWMILDAFOW-XHGVETGHSA-N	203.307	0.574	0	1	BCAF	
O=C(O)C1=C(c2cccnc2)C[C@H]2CC(=O)N12	27990067	FYQMRROQZSUIKE-QMMMGPOBSA-N	230.223	0.882	0	1	BCAF	
COC1=C(OC)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O	29463309	WYLJAFOQULODLP-NKWVEPMBSA-N	244.243	0.568	0	1	BCAF	
N=C(NCCN1CCOCC1)c1ccncc1	95596213	ZAOOMUBDRARXOL-UHFFFAOYSA-N	234.303	0.329	0	1	BCAF	
Cc1ccc(C)c2[nH]c([C@H](O)[C@H](O)CO)nc12	586886887	CHYRBIZWQMDILL-LDYMZIIASA-N	236.271	0.566	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587122246	CBOMRNCOEWHLKD-WVZVXSGGSA-N	210.216	0.075	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(N)ncc2[nH]1	587236569	YBSIUWATJHWCDW-PHDIDXHHSA-N	231.259	0.390	0	1	BCAF	
N[C@@H]1CC[C@H](c2nc3cnncc3[nH]2)C1	587246012	CMMKDUOJKLLGRX-NKWVEPMBSA-N	203.249	0.948	0	1	BCAF	
Oc1nc(O)c2ccc(-c3ncc[nH]3)nc2n1	587553236	ALEDRSJIFFMFOI-UHFFFAOYSA-N	229.199	0.826	0	1	BCAF	
O=C(O)COCc1nc2ccnc(O)c2[nH]1	587562630	ADIIBDADTGCVAU-UHFFFAOYSA-N	223.188	0.265	0	1	BCAF	
COc1ccc(F)cc1-c1nc(N)nc(N)n1	36387973	ZQXVAIQYIGYEGB-UHFFFAOYSA-N	235.222	0.851	0	3	BCAF	
O=C(O)C=C(/C=C\C(=O)O)/C=C\C(=O)O	4629849	WKDXBDTUVVLFQV-CCAGOZQPSA-N	212.157	0.279	0	1	BCAF	in-vitro
Cn1c(=O)c2cc3ncn(C)c3cc2n(C)c1=O	26378620	RTWUCJDOXSIXQT-UHFFFAOYSA-N	244.254	0.124	0	1	BCAF	
O=C1CN2C=c3c4c(sc3=NC2=N1)CCCC4	27215491	LWAWEMFABJNIJI-UHFFFAOYSA-N	245.307	0.196	0	1	BCAF	
O=C1C[C@H]2O[C@H](Cc3ccccc3)[C@H](O)[C@H]2O1	53226662	DTABFNPTFUDFKG-AAXDQBDMSA-N	234.251	0.673	0	1	BCAF	
O=c1ccn(CCCCN2CCCC2)c(=O)[nH]1	64446512	OUVKMYBBPDEUGC-UHFFFAOYSA-N	237.303	0.413	0	1	BCAF	
CCN1C(=O)[C@H]2O[C@@]3(C)C=C(C)C=N[C@@H]3[C@@H]2C1=O	100059855	PPUOSUXYEXGLRT-COMAGPEQSA-N	248.282	0.548	0	1	BCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(F)c2[nH]1	586885297	BTPMESNWHDNNIX-HTQZYQBOSA-N	240.190	0.181	0	1	BCAF	
Cn1nc(-c2nc3c(N)ccnc3[nH]2)c(F)c1O	587155788	SBSHXUWXFHXGSH-UHFFFAOYSA-N	248.221	0.785	0	1	BCAF	
CC(=C[C@H](O)C(=O)O)[C@@H]1CC(=O)OC1(C)C	2356396845	XQALVQCXPIUNIE-YUMQZZPRSA-N	228.244	0.720	0	1	BCAF	
O=C(c1ncco1)N1C[C@@H]2CNC[C@@H](C2)C1	114155228	CFTLPIKSWDCMKR-DTORHVGOSA-N	221.260	0.356	0	1	BCAF	
NC[P@](=O)(O)[C@@H](N)Cc1ccccc1	28702260	QEMKJGOUWFPQOR-SECBINFHSA-N	214.205	0.701	0	1	BCAF	
CCOC(=O)Cc1nc2cc(C(N)=O)ccc2[nH]1	142233159	MSWOVPUNPNEOGA-UHFFFAOYSA-N	247.254	0.767	0	1	BCAF	
Cc1cc2c(O)nc(O)nc2nc1CCC(=O)O	587560125	BSCUJBDGHKIEGG-UHFFFAOYSA-N	249.226	0.762	0	1	BCAF	
COc1ccc(-n2cc(-c3nn[nH]n3)nn2)cc1	1857593159	AULFEYXIUISCBR-UHFFFAOYSA-N	243.230	0.456	0	1	BCAF	
COc1cncc([C@H]2CN3CC[C@@H]2C3)n1	3796766	ZDDPFMBZPFHRDP-BDAKNGLRSA-N	205.261	0.904	0	1	BCAF	
Nc1nc2c(ccn2[C@H]2C=C[C@@H](CO)C2)c(=O)[nH]1	17214864	GZBVBVJXVXIGST-SFYZADRCSA-N	246.270	0.416	0	1	BCAF	
O=C(O)C1=C(c2cccnc2)C[C@@H]2CC(=O)N12	27990061	FYQMRROQZSUIKE-MRVPVSSYSA-N	230.223	0.882	0	1	BCAF	
CCN1CCc2c(C)nc3ncnn3c21	28012489	MULOLJWDBUAEFI-UHFFFAOYSA-N	203.249	0.815	0	1	BCAF	
C[C@@H]1C/C=C\[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1	238788765	WIRADFMHKYOZSJ-FDQHLZOZSA-N	226.272	0.936	0	1	BCAF	
CC(C)CCCN1C[C@@H](O)[C@H](O)[C@@H](CO)C1	142620109	BMZCRDKQUUDUMG-IJLUTSLNSA-N	231.336	0.069	0	1	BCAF	
O=C1NC(=O)[C@H](c2cccc(F)c2)N2CCC[C@@H]12	299840580	VLYDIJBRMGIRGI-QWRGUYRKSA-N	248.257	0.988	0	1	BCAF	
NC(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1	586908355	NJSBCRJHOPBYBS-UHFFFAOYSA-N	247.254	0.577	0	1	BCAF	
Nc1ncnc2[nH]c(C3=COCC3)nc12	586913881	UNTWDNPTLIVBJM-UHFFFAOYSA-N	203.205	0.696	0	1	BCAF	
COc1ccc2ncc(-c3ccnc(N)n3)n2n1	1772582609	XLUOKXQFFGFGNB-UHFFFAOYSA-N	242.242	0.777	0	1	BCAF	
CC(=O)O[C@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C	5495983	OYMZTORLGBISLR-CPBLVBHUSA-N	214.217	0.664	0	1	BCAF	
C[C@@H]1[C@@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C	27434314	DTNGFGSDFFJMEB-VGMNWLOBSA-N	220.276	0.120	0	1	BCAF	
O=C(O)[C@@H]1COC(c2ncccc2O)=N1	29214226	FENRBCUTCISHPK-YFKPBYRVSA-N	208.173	0.017	0	1	BCAF	
CCC[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1O	40565976	BWTPHXLHQPBRNV-RNWYCLNJSA-N	248.319	0.591	0	1	BCAF	
Cn1cc([C@@H]2Cc3n[nH]c(C(=O)O)c3C2)cn1	62224395	XYWIUBWVNYDMDA-LURJTMIESA-N	232.243	0.724	0	1	BCAF	
Nc1ncccc1Cc1nc2cnncc2[nH]1	587253430	ICNFITHRTSZYFL-UHFFFAOYSA-N	226.243	0.921	0	1	BCAF	
O=C1CCC(c2ccc(-c3nn[nH]n3)cc2)=NN1	29569666	FHBBYHBOZHEOOO-UHFFFAOYSA-N	242.242	0.481	0	1	BCAF	
COC(=O)[C@H](O)C=C(C)[C@H]1CC(=O)OC1(C)C	2356498096	IRUXDHBVSOQBPN-RKDXNWHRSA-N	242.271	0.808	0	1	BCAF	
CC[C@@H](O)[C@]1(C)C=C(CC(C)=O)C(=O)N1	2356702414	CEEWYMUGZHCIKV-KOLCDFICSA-N	211.261	0.551	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@@H]2[C@H](CCO)CO[C@H]2O1	2356733785	VXIIRJCZVXPOSH-UVOCVTCTSA-N	216.277	0.517	0	1	BCAF	
NC(=O)c1cccc2nc(COCC(=O)O)[nH]c12	587562773	FUIRCSBAAGVXNF-UHFFFAOYSA-N	249.226	0.263	0	1	BCAF	
COC(=O)c1ccc2c(O)nc(O)nc2n1	587560214	YDEHZBRTGZNMEZ-UHFFFAOYSA-N	221.172	0.223	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@H](O)C3	587561454	RFRSMXIVGRCGGY-LURJTMIESA-N	233.227	0.286	0	1	BCAF	
CO/C(O)=C/c1nc2nonc2nc1O	17836295	VDAFFULRVXHQIE-DUXPYHPUSA-N	210.149	0.221	0	1	BCAF	
O=C(O)CC[C@H](CCP(=O)(O)O)C(=O)O	13519111	NKKKETAADLKALP-RXMQYKEDSA-N	240.148	0.120	0	1	BCAF	in-vivo
CCC[C@@H]1Nc2ccncc2S(=O)(=O)N1	13555602	MMPUUQGTQPNUGT-SECBINFHSA-N	227.289	0.912	0	1	BCAF	
O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@]3(OCCCN31)[C@H]6[C@H]52	169326428	LYKRXSOAZPJOIH-YJYDJZOUSA-N	231.295	0.495	0	1	BCAF	
O=c1nc(NCC2CC2)c2cccnc2n1O	169350740	PFHIEVVRQBULPV-UHFFFAOYSA-N	232.243	0.851	0	1	BCAF	
Cn1cnn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S	33672	IANCHNVTGAKADM-GEVIPFJHSA-N	241.272	0.206	0	1	BCAF	
CN1CCOCCOCCOCCN(C)C1=O	3897372	GNQPGNAXRMBENJ-UHFFFAOYSA-N	246.307	0.033	0	1	BCAF	
O[C@@H](CC[C@@H]1COCCO1)C[C@@H]1COCCO1	28714542	JIDYXDNTJXLSIL-QJPTWQEYSA-N	246.303	0.348	0	1	BCAF	
CC(C)NC1=NS(=O)(=O)c2cnccc2N1	101508214	HSIVCTIDQJJERN-UHFFFAOYSA-N	240.288	0.550	0	1	BCAF	
COc1cc(C=C[C@@H](O)[C@H](C)O)oc(=O)c1	2356563178	RYVWLCXNTHEJGR-OIBJUYFYSA-N	226.228	0.403	0	1	BCAF	
Cn1c(=O)c2[nH]c3cccnc3c2n(C)c1=O	42920559	DTSCLFDGIVWOGR-UHFFFAOYSA-N	230.227	0.114	0	1	BCAF	
N=C(N)N1C[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1	169331501	DJFDUCUZYFGEFE-UPMLMMEUSA-N	203.289	0.880	0	1	BCAF	
COC(=O)[C@@H]1CCC(=S)N1C(C)=O	5850994	BJIXWISSPWFGNE-LURJTMIESA-N	201.247	0.498	0	1	BCAF	
C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C1CCCCC1	29132650	CSHXWFBYYABUBO-SASUGWTJSA-N	229.320	0.106	0	1	BCAF	
C[C@@H](O)Cn1cnc2c(S)nc(F)nc21	33504542	XSFNVACWJMTADR-SCSAIBSYSA-N	228.252	0.635	0	1	BCAF	
O=C(O)C1=C[C@H](O)CN(Cc2ccccn2)C1	96910948	FYOMKQPEIHIQDA-NSHDSACASA-N	234.255	0.269	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@@H](N)[C@@H](C)O)=C(O)O	100388247	IRSAEHXOPPXTPF-QYNIQEEDSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
C[C@@H]1C[C@H](CN2CCCN/C2=C\[N+](=O)[O-])CO1	103291994	OTRBCIZNKLIWFO-NLGIKVKISA-N	241.291	0.782	0	1	BCAF	
CCOC(=O)/C=C/c1cccc2c1B(O)OC2	195351622	RQVDGNISJCTBLA-VOTSOKGWSA-N	232.044	0.481	0	1	BCAF	
Cc1cc(C)c2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1	586887007	DAWRUNBAUBSUDQ-ONGXEEELSA-N	236.271	0.566	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2c(O)ncnc2[nH]1	587125106	QXZWJGYTBROGBZ-DMTCNVIQSA-N	211.200	0.416	0	1	BCAF	
CSCC[C@H](N)C(=O)N1CCCC1=C(O)O	69487589	UYOBMDFRFXAYFR-ZETCQYMHSA-N	246.332	0.974	0	1	BCAF	endogenous,in-vitro
C[C@@H]1OC(=O)CC[C@@H](O)C/C=C\[C@@H]1O	238743898	YTPQADMIIIZGDS-KYULQTEESA-N	200.234	0.380	0	1	BCAF	
CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)[C@H](O)C(C)C	238733826	HCJPXSNTTTZCOR-IVZWLZJFSA-N	245.319	0.961	0	1	BCAF	
CN1CCCn2c1nc1ccc(O)cc1c2=O	299829929	MYLZNHKQKHWXGY-UHFFFAOYSA-N	231.255	0.942	0	1	BCAF	
C[C@H](O)c1ccc2c(O)nc(O)nc2n1	587560107	BBZVBLYNLOTUMV-BYPYZUCNSA-N	207.189	0.489	0	1	BCAF	
CN(C)C(=O)Cc1nc2cc(F)cnc2[nH]1	587197883	WSHPFGKVMKERQN-UHFFFAOYSA-N	222.223	0.728	0	1	BCAF	
O=C(O)/C=C/C=C/CC[C@@H](O)C[C@H](O)CCO	14781130	ILXMCVVGRWTBIT-IYBGBBBQSA-N	244.287	0.458	0	1	BCAF	in-vitro
C[C@H]1[C@H](O)c2ccc(C=O)n2CC(=O)O[C@@H]1C	3651293	BJGONNCLQGPBIC-RWYTXXIDSA-N	237.255	0.915	0	1	BCAF	
CC=CC=C[C@@H]1CO[C@H](C=C[C@H](O)CO)[C@@H]1O	2356832625	JVSQQABVJDYESD-YVECIDJPSA-N	240.299	0.404	0	1	BCAF	
C[C@@H](Cc1nc2c(N)ncnc2[nH]1)N(C)C	587192517	VBCRABNAVSWXAO-LURJTMIESA-N	220.280	0.428	0	1	BCAF	
NC1=Cc2nc3nc(O)nc(O)c3cc2C1	587555498	PNZVUTCWKKELMF-UHFFFAOYSA-N	216.200	0.292	0	1	BCAF	
CC(C)NC1=NS(=O)(=O)c2cccnc2N1	13558185	UGOZBIHNNKXAPS-UHFFFAOYSA-N	240.288	0.550	0	1	BCAF	
COc1cc[n+]([O-])c(-c2cc(OC)cc[n+]2[O-])c1	238809585	WSFHNFXEQCDMLB-UHFFFAOYSA-N	248.238	0.638	0	1	BCAF	
C[C@@H]1C[C@H](O)C[C@H](O)CC=C[C@H](O)CC(=O)O1	2356414311	IYYITHHIGWSWAF-ZNSHCXBVSA-N	244.287	0.131	0	1	BCAF	
C[C@H](O)[C@H](O)C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O	2356374781	GCQCPDARGFUABN-QISWUMQESA-N	244.331	0.586	0	1	BCAF	
Cc1nc2c(N)ncnc2n1[C@@H]1CC[C@H](CO)O1	26742666	LIAOFCWIQKHVLG-SFYZADRCSA-N	249.274	0.387	0	1	BCAF	
Cc1cn([C@H]2C=CC[C@@H](CO)C2)c(=O)[nH]c1=O	28520880	WGFLOAZXCTVXMP-ZJUUUORDSA-N	236.271	0.345	0	1	BCAF	
O=C(O)/C=C/C=C/c1nc2c(O)ncnc2[nH]1	587966968	FNSKZOOTAYEBRO-ZPUQHVIOSA-N	232.199	0.713	0	1	BCAF	
COc1c(C)c(O)c(CO)c(C=O)c1C(=O)O	13430110	YOKAVNDMPGTUGD-UHFFFAOYSA-N	240.211	0.712	0	1	BCAF	
CS(=O)(=O)NCc1ccc2c(c1)CNCC2	13766758	UMOYIPAUEYZTAT-UHFFFAOYSA-N	240.328	0.382	0	1	BCAF	
Cn1cnc2nc(SCC(=O)O)nc(N)c21	3653234	RNCMDQGTXZBDDY-UHFFFAOYSA-N	239.260	0.122	0	1	BCAF	
CN1C(=O)[C@H](C(=O)O)C[C@@H]1c1cccnc1	103254434	DEADVACCAJAQDU-RKDXNWHRSA-N	220.228	0.686	0	1	BCAF	
Cc1cccc2ncn(-c3nnn[nH]3)c(=O)c12	26474853	NBGSWDJZVHLRDA-UHFFFAOYSA-N	228.215	0.207	0	1	BCAF	
CC[C@H](C)[C@]1(C)NC(=O)[C@@H](C(C)=O)C1=O	103163226	CTPVTYUWAWWLOZ-RASWFIQWSA-N	211.261	0.695	0	1	BCAF	
NCC[C@@H]1CNC([C@@H]2COc3ccccc3O2)=N1	66166418	RNRSXUDDRUOAHJ-SKDRFNHKSA-N	247.298	0.546	0	1	BCAF	
Cc1csc2ncn(Cc3nc[nH]n3)c(=O)c12	32597873	NWFRWSVOENOWFY-UHFFFAOYSA-N	247.283	0.933	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@@H](SCCN)C[C@@H]12	263614486	LFNFBQLWCFOSII-CIUDSAMLSA-N	214.334	0.688	0	1	BCAF	in-vitro
CC(=O)Nc1cccc2c(=O)n(O)c(O)nc12	473088705	PNYRIQYCYVJQLL-UHFFFAOYSA-N	235.199	0.298	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@@H](c2ccsc2)N1	653745098	AXWSTCHVRPNCFB-MRVPVSSYSA-N	236.252	0.913	0	1	BCAF	
COc1ccc(N2C[C@H](CO)OC2=O)cc1O	1857638952	JFQIJMNJXBNPMW-MRVPVSSYSA-N	239.227	0.718	0	1	BCAF	
COc1cccc(N2C[C@@H](C)NC(=O)N2)n1	13759102	NKNBJFAZVZMEBJ-SSDOTTSWSA-N	222.248	0.513	0	1	BCAF	
O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CN1CCOCC1	17355203	WMLRXFPCBUMHRA-USZNOCQGSA-N	211.305	0.726	0	1	BCAF	
Cc1nn(-c2ccc(N)cc2F)c(=O)[nH]1	103195263	INKCUSUEAGONSE-UHFFFAOYSA-N	208.196	0.590	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1CO[C@H](C)C1	103291971	FPDWRJKIGTWVPD-JGIWROLQSA-N	215.253	0.296	0	1	BCAF	
COc1ccc2c(c1C(=O)O)OB(O)C=C2	1911570830	XPZADNBAXZEVEE-UHFFFAOYSA-N	219.989	0.819	0	1	BCAF	
CCNC(=O)c1c(O)nc2cnccc2c1O	584905196	RTMUDFJHLBNEDM-UHFFFAOYSA-N	233.227	0.791	0	1	BCAF	in-vitro
C[C@H](O)Cc1nc2ccc(-n3cnnn3)cc2[nH]1	586893360	VQBPEKUYKOZNQX-ZETCQYMHSA-N	244.258	0.462	0	1	BCAF	
CC1=NNSC1=C1N=c2ccccc2=N1	13119672	UNCSCVCRLOLQKA-UHFFFAOYSA-N	216.269	0.736	0	3	BCAF	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)co1	4176324	OMLMRQZMAZTCDQ-UHFFFAOYSA-N	244.272	0.163	0	1	BCAF	
O=C(CC(=O)C(=O)O)CC(=O)c1cccnc1	100063236	FXRKDNGHBSTTJN-UHFFFAOYSA-N	235.195	0.267	0	1	BCAF	
N[C@H](CCC(=O)O)C(=O)N1CCCC1=C(O)O	69486864	QVARBQAIQPIFEP-ZCFIWIBFSA-N	244.247	0.086	0	1	BCAF	endogenous,in-vitro
CN1C(=O)CO[C@@H]2CN(Cc3ccncc3)C[C@@H]21	2356507478	BDUDPUPCEZEDTG-NWDGAFQWSA-N	247.298	0.123	0	1	BCAF	
Nc1ccnc2[nH]c([C@H](N)C3CC3)nc12	587255722	OYIRETLNOAJGBX-SSDOTTSWSA-N	203.249	0.950	0	1	BCAF	
O=C(O)C/C=C1/NN=C2C=CC=CN2C1=O	957743217	JPZODYVBYYGJNI-QPJJXVBHSA-N	219.200	0.174	0	1	BCAF	
Cc1nn(CCN)nc1-c1nc[nH]c2nccc1-2	1857548459	LBRARSXHMAFLGV-UHFFFAOYSA-N	243.274	0.435	0	1	BCAF	
O=c1c2ccccc2[n+]([O-])c2n1CC[C@@H]2O	14827645	CMMDTZLUJCMQOP-VIFPVBQESA-N	218.212	0.072	0	1	BCAF	
Cc1cnc(N2CCNCC2)c2nccn12	11422387	PLLLANRPOQSLJG-UHFFFAOYSA-N	217.276	0.447	0	1	BCAF	
N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O	13559523	RZDSOGPADIZKDQ-QWRGUYRKSA-N	223.272	0.782	0	1	BCAF	in-vitro
CCCC[C@@]1(O)OC(=O)C2=C1CC[C@H](O)[C@@H]2O	14917105	ZZFPYEQIYOWDGH-PTOFAABTSA-N	242.271	0.234	0	1	BCAF	
Cc1onc(O)c1C[C@@H](C(=O)O)N(C)C	87721843	URECPRNMPINJDF-ZETCQYMHSA-N	214.221	0.246	0	1	BCAF	
O=C(CCP(=O)(O)O)Nc1cccc(O)c1	96907982	LXVOGMYJLVPNHB-UHFFFAOYSA-N	245.171	0.899	0	1	BCAF	
O=C(O)C[C@@](O)(CCc1ccccc1)C(=O)O	653714818	OEGHZSQZBYBRKM-LBPRGKRZSA-N	238.239	0.910	0	1	BCAF	
C[C@@H]1C(=O)O[C@@H]1CC[C@@H](O)C[C@@H](C)OC=O	2356636690	QOJDJYDRXZTLLL-UTINFBMNSA-N	230.260	0.641	0	1	BCAF	
CSCC[C@H](N)C(O)(O)c1nccs1	15894748	NPPGNJAWTLSRQG-LURJTMIESA-N	234.346	0.361	0	1	BCAF	in-vivo
CC(=O)Nc1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2	28571649	JUBBRLDMIGGZRR-LDYMZIIASA-N	246.314	0.763	0	1	BCAF	
CC(=O)N1CCN(C(=O)c2ccccc2)CC1=O	29126813	PPWAFLYZHSPLQM-UHFFFAOYSA-N	246.266	0.518	0	1	BCAF	
O=c1[nH]c(-c2ccccc2)ncc1-c1nnn[nH]1	39291379	DPBCDZSNXSBXIH-UHFFFAOYSA-N	240.226	0.617	0	1	BCAF	
CC[C@@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	64513848	ZLJHYEBMWQWJFY-SPFKKGSWSA-N	223.272	0.947	0	1	BCAF	
CC(=O)O[C@H]1[C@@H]2CCCCN2C[C@H]1OC(C)=O	238738684	VAWLYESBWKGRCQ-TUAOUCFPSA-N	241.287	0.718	0	1	BCAF	
Nc1cnc(-c2nc3c(N)nccc3[nH]2)nc1	587252725	KJSIRXALADTBGB-UHFFFAOYSA-N	227.231	0.579	0	1	BCAF	
Nc1cnc(-c2nc3c(O)nncc3[nH]2)nc1	587252787	MMBYAYTZCBBLCO-UHFFFAOYSA-N	229.203	0.098	0	1	BCAF	
COC(=O)[C@H](CCSC)[N@@]1C[C@@H]1C(=O)OC	1857621959	ZIPXNNMYQJPRQH-VAOFZXAKSA-N	247.316	0.138	0	1	BCAF	
CC(C)c1noc([C@H]2C[C@H](O)CN2C)n1	2356875630	ZSHFTPZYVBOBQN-JGVFFNPUSA-N	211.265	0.931	0	1	BCAF	
COC(=O)CC1=CO[C@H](O)[C@@H]2C(CO)=CC[C@@H]12	7992192	ICIOAHOYTJFSFV-WCQGTBRESA-N	240.255	0.337	0	1	BCAF	
CC(=CC[C@]1(O)C[C@H](C)OC1=O)CO	2356494257	XAOIFHGRVSLGQX-WPRPVWTQSA-N	200.234	0.382	0	1	BCAF	
C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1N	27850202	VYFOVLHKBFKYMU-MWLCHTKSSA-N	220.272	0.924	0	1	BCAF	
Oc1nccc2nc(C[C@@H]3COCCO3)[nH]c12	586909829	JHNMNJVUFUVFRZ-SSDOTTSWSA-N	235.243	0.621	0	1	BCAF	
C[C@H](O)/C=C/CCCC(=O)NCC(=O)O	1561528227	QQPYXKJHQDQBDI-WGAJWPLOSA-N	215.249	0.295	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C(OC)[C@H]1O)C(=O)O[C@@H]2C	2356396478	MALLXYWJMJGPQU-KKHAAJSZSA-N	240.255	0.537	0	1	BCAF	
Nc1ncnc2c1ncn2CC1(CO)CC=CC1	35994283	FLNJMJZPQAIMBN-UHFFFAOYSA-N	245.286	0.737	0	1	BCAF	
C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)CC(=O)C[C@]1(C)CO	95909509	RLKZNMMKYFJAPM-UVJNOFBYSA-N	242.315	0.652	0	1	BCAF	biogenic,in-vitro
COc1ccc(C(=O)Cn2cncn2)c(O)c1	96900833	DCBFRNCVFXMPSM-UHFFFAOYSA-N	233.227	0.875	0	1	BCAF	
CNC(=S)NCC[C@@H](O)c1ccccc1N	653852928	ODZHIGBKQNITTR-SNVBAGLBSA-N	239.344	0.786	0	1	BCAF	
CC(=O)N[C@@H]1C(=O)N=NN1CCC(C)C	1772621396	NPLNLXICWCEKTR-QMMMGPOBSA-N	212.253	0.704	0	1	BCAF	
CCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@H]12	3981931	KMXHEXRPYSXLRN-JDVQERKKSA-N	241.287	0.214	0	1	BCAF	in-vitro
CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1	6419795	DQHJYYALMHIEAH-UHFFFAOYSA-N	208.221	0.282	0	1	BCAF	in-vivo
COC(=O)C1=CO[C@H](O)[C@@H]2[C@H](C)CC(=O)C[C@@H]12	2356316235	OBKKJIQNSYTIOB-SDOWVZNUSA-N	240.255	0.623	0	1	BCAF	
COC(=O)[C@H]1C[C@H]2N[C@@H]1CC[C@@H]2OC(C)=O	26171122	OQEZCRILFQEXNM-JLIMGVALSA-N	227.260	0.232	0	1	BCAF	
CNC(=S)n1nc(-c2ccco2)nc1N	26750661	RNOFDXJBPCYKJV-UHFFFAOYSA-N	223.261	0.473	0	1	BCAF	
CNC[C@H]1Oc2ncccc2C(=O)N(C)C[C@@H]1C	95661577	AWPGIUIXBFDDGE-GXSJLCMTSA-N	249.314	0.770	0	1	BCAF	
COc1cccc(/C=C2/NC(=S)N(C)C2=O)n1	474609274	ORTZQLYPILCNGR-SOFGYWHQSA-N	249.295	0.778	0	1	BCAF	
CCCCCCNC(=O)n1ccc(=O)[nH]c1=O	95590647	URIQHRVESCIELP-UHFFFAOYSA-N	239.275	0.675	0	1	BCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cccc(F)c2[nH]1	586885319	BTPMESNWHDNNIX-YUMQZZPRSA-N	240.190	0.181	0	1	BCAF	
Cc1ccnc2[nH]c(CC(=O)N(C)C)nc12	587198138	ZIWLHDDQIRQUJG-UHFFFAOYSA-N	218.260	0.897	0	1	BCAF	
Nc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cn1	587043932	VBRZZUYTXVULQD-SSDOTTSWSA-N	249.299	0.444	0	1	BCAF	
CCCC/C=C/[C@H](NCC(=O)O)C(=O)O	1561528258	YPKYLMNOFUNGQN-GJIOHYHPSA-N	215.249	0.860	0	1	BCAF	
Oc1cccc2c1O[C@H](C1=NCCN1)CO2	27901314	BJVJBRDQWVZPFK-VIFPVBQESA-N	220.228	0.534	0	1	BCAF	
COc1cc(=O)oc2c1CO[C@H](CO)C2	2356723846	VNKUQKJXQNPVIM-LURJTMIESA-N	212.201	0.082	0	1	BCAF	
C[C@@H](N)COC[C@@H](C)OC[C@@H](C)OC[C@@H](C)N	34475879	WTFAGPBUAGFMQX-DDHJBXDOSA-N	248.367	0.508	0	1	BCAF	
CCCCNc1nc(N(C)O)nc(N(C)O)n1	45354607	OPWPREADCIJPAC-UHFFFAOYSA-N	242.283	0.734	0	1	BCAF	
CC(C)N1CCO[C@@H](c2cc(CCO)[nH]n2)C1	205679514	RATGVPRRKFTZMK-GFCCVEGCSA-N	239.319	0.726	0	1	BCAF	
COc1cncc(N2C[C@@H]3C[C@@H]2CN3)c1	100068350	WTIVOXCWVQKFER-DTWKUNHWSA-N	205.261	0.641	0	1	BCAF	
Oc1cccc2c1OC[C@H](C1=NCCN1)O2	27895470	HFZOOIVMEANEBM-SECBINFHSA-N	220.228	0.534	0	1	BCAF	
CC=C[C@@H]1O[C@H](CCC)[C@@H](O)[C@@]1(O)CO	2356827616	INOITUDKSXYOFJ-LMLFDSFASA-N	216.277	0.214	0	1	BCAF	
CC(C)[C@@](C)(O)c1nc2c(N)ncnc2[nH]1	586893460	ZGWSHAQSDNJNQB-SNVBAGLBSA-N	221.264	0.799	0	1	BCAF	
O=C(O)CCC=C[C@@H]1OC(=O)[C@@H]2CC[C@H](O)[C@@H]12	2356377797	MBJGXBXSSPCMDR-HJGDQZAQSA-N	240.255	0.720	0	1	BCAF	
OC(O)c1ccc(Br)c(C(O)O)c1	59066404	ZFQIFTVNBILHJT-UHFFFAOYSA-N	249.060	0.416	0	1	BCAF	in-vitro
COC(=O)/C=C1\NNC(=O)c2ccccc21	958574795	HIVLDNZVLDQWHW-TWGQIWQCSA-N	218.212	0.449	0	1	BCAF	
O=C(O)[C@H]1Cc2cc(O)cc(O)c2C=N1	1857606151	JOFHBYKVPZCOFI-MRVPVSSYSA-N	207.185	0.526	0	1	BCAF	
Nc1nc(O)c(N=O)c(NC[C@H]2C[C@H]2CO)n1	5850829	PCBOCROAPBASPD-UHNVWZDZSA-N	239.235	0.203	0	1	BCAF	
N[C@@H]1Cc2ccccc2C[C@H]1P(=O)(O)O	62154024	GVPWIQYBKYBWJG-NXEZZACHSA-N	227.200	0.659	0	1	BCAF	
C[C@@H]1OC(=O)CC[C@H](O)CC=C[C@@H]1O	2356730337	YTPQADMIIIZGDS-YIZRAAEISA-N	200.234	0.380	0	1	BCAF	
CN1C=N[C@H]2C(NC3CCCC3)=NC=N[C@H]21	38149076	QIXIBVNYHPVTHM-ONGXEEELSA-N	219.292	0.627	0	1	BCAF	
CC(C)C[C@@H](O[P@](=O)(O)[C@H](C)N)C(=O)O	73222516	DXRMWDBZFDKWJR-RNFRBKRXSA-N	239.208	0.992	0	1	BCAF	
C[C@@H](C(=O)O)n1cc([C@@H]2CCCN2)nn1	98209307	QCMZXGNUTSEEHK-BQBZGAKWSA-N	210.237	0.348	0	1	BCAF	in-vitro
C/C=C(\C)C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12	238765799	FOWFFDPFIJUTGG-BNDOPXKJSA-N	239.315	0.951	0	1	BCAF	
Nc1nccc2nc(C3(O)CCOCC3)[nH]c12	586912131	ABIGWQCJSSENQI-UHFFFAOYSA-N	234.259	0.538	0	1	BCAF	
Cn1nc(-c2nc3ccnc(O)c3[nH]2)c(F)c1O	587155821	TTZLMJZUOSTTIX-UHFFFAOYSA-N	249.205	0.909	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2c(N)ccnc2[nH]1	587259287	IGPQOJGJSWLDSQ-ZETCQYMHSA-N	249.274	0.493	0	1	BCAF	
CC(=O)[C@@](O)(Cc1ccccc1)[C@@H](C)O	2356824435	GUVZCVVVWLKTCD-BXKDBHETSA-N	208.257	0.930	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1[C@H](c2ccccc2)[C@H]1C(=O)O	2572803	IFLWVSHRWAIVQF-JLIMGVALSA-N	235.239	0.513	0	1	BCAF	
CS(=O)(=O)CC[C@@H]1CCNC(=S)O1	2356456708	NTDXKNROOJRBAK-LURJTMIESA-N	223.319	0.085	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@H]1O	2356459061	ZZOSPUNVWHXYII-OJHQEIPXSA-N	242.271	0.003	0	1	BCAF	
C[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@@H](O)[C@H]1O	26183517	ORUREXCBCPRFQK-BLMCLJNJSA-N	248.286	0.316	0	1	BCAF	
CN1C[C@H](C(=O)Nc2ccccc2)C(=O)C1=O	139040691	MEQLDFCXXXEMJY-VIFPVBQESA-N	232.239	0.282	0	1	BCAF	
CCOC(=O)C1=CC[C@@H]2C(=O)N(C)C(=O)[C@H]12	199357580	IOSZVPBMJIVLEU-XPUUQOCRSA-N	223.228	0.111	0	3	BCAF	
O=c1[nH]ccc2c(N[C@@H]3CCCOC3)ncnc12	96285217	IEOKLAOBGKUVKG-MRVPVSSYSA-N	246.270	0.909	0	1	BCAF	
O=C(O)c1ccc2cccc(O)c2[n+]1[O-]	1857750125	QRWPCYFDIFPKMS-UHFFFAOYSA-N	205.169	0.877	0	1	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@]1(O)[C@@H](O)CCC[C@H]21	5712166	GKYOQJWWFQBXEP-BNDIWNMDSA-N	240.299	0.994	0	1	BCAF	
C[C@@H]1C[C@H](O)N(Cc2ccncc2)C(=S)N1	103201923	LCMYAOOBRFCNTN-SCZZXKLOSA-N	237.328	0.869	0	1	BCAF	
COC(=O)[C@H]1C[C@@H]2N[C@@H]1CC[C@H]2OC(C)=O	102200587	OQEZCRILFQEXNM-QCLAVDOMSA-N	227.260	0.232	0	1	BCAF	
O=C(O)c1cc(O)cc([C@@H](O)P(=O)(O)O)c1	26579799	TZAZFLSWSLYGCS-QMMMGPOBSA-N	248.127	0.259	0	1	BCAF	
CCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O	27098095	NBKWLHXOEANVKP-MLGHIDQZSA-N	245.363	0.647	0	1	BCAF	
N[C@@H](C(=O)O)c1cnn(O)c1Cc1ccccc1	28713717	MAOWNPZLUJRPGD-LLVKDONJSA-N	247.254	0.796	0	1	BCAF	
CC(C)(O)[C@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1	2356857359	SHQPMLDXEVZSHP-DTWKUNHWSA-N	240.255	0.562	0	1	BCAF	
N#CNC1=NCCN1Cc1ccc(Cl)nc1	33979097	QNSLBNMSETUZJN-UHFFFAOYSA-N	235.678	0.977	0	1	BCAF	
c1cc2c(-c3cn(C[C@H]4CO4)nn3)nc[nH]c-2n1	473115347	SGBZXUCHKSJHOS-ZETCQYMHSA-N	242.242	0.567	0	1	BCAF	
CN(C)C(=O)Cc1nc2cc(N)c(N)cc2[nH]1	587196797	BZXFEPFABTUOCD-UHFFFAOYSA-N	233.275	0.358	0	1	BCAF	
CN1CCN(c2nccc(-n3ccnc3)n2)CC1	13808365	SJXASEQOEUUBFT-UHFFFAOYSA-N	244.302	0.414	0	1	BCAF	
O=c1[nH]nc(Cc2ccccc2)n1CCO	1650271	HOJNKFWCCOLKNI-UHFFFAOYSA-N	219.244	0.155	0	1	BCAF	
CCO[P@@](=O)(OC[C@H](N)C(=O)O)N(C)C	58649765	RIJCTVRGPFRGFH-WDDATRMLSA-N	240.196	0.121	0	1	BCAF	in-vitro
CC=CC=C[C@@H]1CO[C@H](C=C[C@H](O)CO)[C@H]1O	2356832624	JVSQQABVJDYESD-XQHKEYJVSA-N	240.299	0.404	0	1	BCAF	
N[C@@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O	1857643761	KQMWEHCJOIORDW-RQJHMYQMSA-N	245.256	0.130	0	1	BCAF	
C[C@H]1CCC[C@@H](O)/C=C/[C@H](O)/C=C/C(=O)O1	169290502	HUZUQWCSNJQLCI-UYFAOOTQSA-N	226.272	0.936	0	1	BCAF	
COC(=O)C1(C(=O)OC)N=C(C)O[C@H]1C(C)C	1862332	BOWIMTYRPJKKAQ-QMMMGPOBSA-N	243.259	0.544	0	1	BCAF	
NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	4095742	XFLVBMBRLSCJAI-ZXFLCMHBSA-N	243.332	0.198	0	1	BCAF	endogenous,in-man
CCNC1=C(C(=O)OCC)C2=NCCN2C=N1	45300806	CRCQQSXYEAONRF-UHFFFAOYSA-N	236.275	0.127	0	1	BCAF	
C[C@H]1OC(=O)c2ccc(O)c(C(=O)O)c2[C@H]1O	84154448	GRDZRGXHJIYWOU-MOFOKWOHSA-N	238.195	0.683	0	1	BCAF	biogenic,in-vitro
C=C1Nc2nc(C)c(CCC(=O)O)c(=O)n2N1	957743262	OHOUAHAVQRVXGT-UHFFFAOYSA-N	236.231	0.009	0	1	BCAF	
C[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C/C(=O)O1	13385767	HUZUQWCSNJQLCI-SQQMHITHSA-N	226.272	0.936	0	1	BCAF	
c1ccc(CNC[C@@H]2Cn3ccnc3CO2)nc1	2356301782	DXOGINYAEDVOSW-GFCCVEGCSA-N	244.298	0.967	0	1	BCAF	
Cn1c[n+](Cc2ccccc2)c2c(N)ncnc21	28816695	HKHVXQFEAVTCHU-UHFFFAOYSA-N	240.290	0.886	0	1	BCAF	
CSc1ccc([C@H](O)[C@@H](O)CO)cc1	72122756	HRAAKAVULPZMNE-UWVGGRQHSA-N	214.286	0.795	0	1	BCAF	
CCC1=NN(C(N)=O)[C@](O)(C(F)(F)F)C1	40894681	CDSIWXHZXHOABU-ZCFIWIBFSA-N	225.170	0.788	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2ccnc(O)c2[nH]1	586892132	SYRDZNYPKJNVHD-RXMQYKEDSA-N	237.215	0.042	0	1	BCAF	
COC(=O)[C@H]1CCCN1CC[C@@H](N)N=O	957689029	NXYJWQFHMIIZDY-SFYZADRCSA-N	215.253	0.065	0	1	BCAF	
COC(=O)[C@H](CCSC)[N@@]1C[C@H]1C(=O)OC	1857621956	ZIPXNNMYQJPRQH-DKCNOQQISA-N	247.316	0.138	0	1	BCAF	
C[C@@H]1C[C@H](C(F)(F)F)N2NC=C(C(=O)O)C2=N1	13124529	SZSHWGGRXRTHKV-INEUFUBQSA-N	249.192	0.897	0	3	BCAF	
Nc1nc(NNc2cccc(F)c2)cc(=O)[nH]1	17259655	IHWGHAIDLSUDOF-UHFFFAOYSA-N	235.222	0.930	0	1	BCAF	
CCCCNC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	1626795	IYWLRXVCEZKPBZ-JXUBOQSCSA-N	241.287	0.781	0	1	BCAF	
C=CC1=C[C@@H](O)[C@@H]2O[C@@H]2C12OCCCO2	7998798	HOAZDOMAZVQBKK-UTLUCORTSA-N	210.229	0.374	0	1	BCAF	
COC(=O)[C@H]1C[C@H]2N[C@H]1CC[C@H]2OC(C)=O	102200591	OQEZCRILFQEXNM-AXTSPUMRSA-N	227.260	0.232	0	1	BCAF	
O=C1CCC(c2ccc(-n3cncn3)cc2)=NN1	29212418	NLBCJRHBFUYHDN-UHFFFAOYSA-N	241.254	0.881	0	1	BCAF	
OC[C@H]1O[C@H](n2ccc3cnccc32)C[C@@H]1O	17193977	YEWRIVWHPQXYGF-TUAOUCFPSA-N	234.255	0.677	0	1	BCAF	
COC(=O)/C=C(C)/C=C/[C@@H]1O[C@H](C)OC[C@H]1O	5808096	QNWYWFYUOBOJIF-RAPIOOLDSA-N	242.271	0.784	0	1	BCAF	
CC1(C)C[C@H]2CC[C@H](O)[C@@H]2[C@@H](CCO)N1	17314011	UPTXXERURBCTHP-ZNSHCXBVSA-N	213.321	0.896	0	1	BCAF	
C[C@@H]1CO[C@@]2(O)C[C@](C)(O)C(=O)C[C@H]12	38672718	UTUUCMFGYWLRKQ-XFFJFQIUSA-N	200.234	0.071	0	1	BCAF	biogenic,in-vitro
NS(=O)(=O)c1cnccc1-[n+]1ccccc1	72106161	WKLCIRADCCJIKY-UHFFFAOYSA-N	236.276	0.006	0	1	BCAF	
C=C1C=C(C)n2ncc(C(=O)NCC(=O)O)c2N1	958004520	KLRAPKRCDHGICI-UHFFFAOYSA-N	248.242	0.498	0	1	BCAF	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@](C)(O)CC[C@H]12	2356413639	HEPIMNSIVYQQNN-IWYOCHMKSA-N	200.234	0.070	0	1	BCAF	
CC(C)(O)[C@@]1(C(N)=O)CCOc2ccccc21	2356443651	SGSMPPSRPJMXSX-ZDUSSCGKSA-N	235.283	0.963	0	1	BCAF	
O=C(O)C=C[C@@H](O)CCCCC(=O)O	2356574499	BQUNQBBVHIUTSC-ZETCQYMHSA-N	202.206	0.633	0	1	BCAF	
CN=c1[nH]c2ccc(NC(=N)N)cc2[nH]1	1911584465	VXGAAYFONQATFF-UHFFFAOYSA-N	204.237	0.332	0	1	BCAF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H](CO)CC2=O	238752258	NRAJSFHOTNRJER-SREIQFSDSA-N	238.239	0.629	0	1	BCAF	
O=C(O)/C=C/C=C\c1nc2c(O)nncc2[nH]1	587967724	IYXTZZVKBUPGIJ-HSFFGMMNSA-N	232.199	0.713	0	1	BCAF	
N[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587555306	PGIWVVQJPIKJDF-ZCFIWIBFSA-N	232.243	0.252	0	1	BCAF	
Cn1[nH]c(=O)c2c(Cl)cccc2c1=O	169350349	XREXMJMBJXECQP-UHFFFAOYSA-N	210.620	0.880	0	1	BCAF	
O=C(O)C1=C[C@H](CP(=O)(O)O)CCC1	29225523	VTXMZVZHJAPTLZ-ZCFIWIBFSA-N	220.161	0.975	0	1	BCAF	
Nc1nc(N)c2c(N3CCOCC3)cccc2n1	27518420	VFIAFTXTWUEOQL-UHFFFAOYSA-N	245.286	0.631	0	1	BCAF	
C[C@H](O)[C@H](O)CCC(=O)c1ccc(O)cc1O	2356804900	ZMNGSXUKJPQMSL-OIBJUYFYSA-N	240.255	0.802	0	1	BCAF	
COC(=O)c1c(O)c2ncccc2[nH]c1=O	40845251	HPMKRDSMDYYKIY-UHFFFAOYSA-N	220.184	0.415	0	1	BCAF	
CN1CNC(=O)N[C@@H](Cc2ccccc2)C1=O	40567831	XLZWRUMLTNSITN-JTQLQIEISA-N	233.271	0.326	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2c(N)ncnc2[nH]1	587125555	SGUJKMCPSYXRBD-IUYQGCFVSA-N	210.216	0.293	0	1	BCAF	
O=C(O)C1CCN(C(=S)S)CC1	165874417	MEUQAMPZIWDEFO-UHFFFAOYSA-N	205.304	0.998	0	1	BCAF	
CCOC(=O)C(=O)Cc1cc(OC)cc(=O)o1	1619910	MECKRYCDAQUDLL-UHFFFAOYSA-N	240.211	0.323	0	1	BCAF	
C[C@@H]1C[C@H](O)C[C@@H](O)CC=C[C@@H](O)CC(=O)O1	2356414310	IYYITHHIGWSWAF-YTWAJWBKSA-N	244.287	0.131	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@@H]1CCO[C@@H]1C	103291935	PBPIOANNQZKCIL-HWSTVNFDSA-N	215.253	0.296	0	1	BCAF	
Nc1ccnc2c1ncn2[C@H]1CO[C@H](CO)C1	27107491	DADHZTCWFGAXQP-SFYZADRCSA-N	234.259	0.336	0	1	BCAF	
CO[C@@H]1CC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N21	2356585223	IGUOFJDAFYIRET-LPEHRKFASA-N	240.303	0.494	0	1	BCAF	
COC[C@H]1CN(c2ccn(C)c2)C(=O)O1	73165040	SIHXHHRJOGLRQB-SECBINFHSA-N	210.233	0.997	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(OC)nc2[nH]1	587233834	AWSKZKQGBVHFQR-RQJHMYQMSA-N	246.270	0.816	0	1	BCAF	
CC(C)n1c(=O)[nH]n(-c2ccccc2)c1=O	1650760	HEFCYORAFRVAAZ-UHFFFAOYSA-N	219.244	0.908	0	1	BCAF	
CN(C)CCOc1c(-c2ccccc2)no[n+]1[O-]	27523626	BFRGYHQEVRSSHW-UHFFFAOYSA-N	249.270	0.915	0	1	BCAF	
CN1C(=O)[C@H]2[C@@H](c3ncccc3N2C)N(C)C1=O	29135732	LFUCBZCFKRZWDB-NXEZZACHSA-N	246.270	0.465	0	1	BCAF	
CN1CCN(c2ccccc2)[C@H](C2=NCCN2)C1	39187800	VVASLRLWCLWNCC-ZDUSSCGKSA-N	244.342	0.809	0	1	BCAF	
O=C1NC(=O)/C(=C/c2cccc3c2NCC3)N1	64559081	CUYYTRMJUMGGOA-TWGQIWQCSA-N	229.239	0.835	0	1	BCAF	
CN(C)CCS(=O)(=O)Nc1ccccc1	103249075	WBQNHVSVWITMOG-UHFFFAOYSA-N	228.317	0.990	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H](O)[C@@H](CC(C)=O)O1	2356598620	VNJOJEJARUEZQD-YTWAJWBKSA-N	216.277	0.645	0	1	BCAF	
C[C@]12C[C@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2	6003133	MKACOZKGXOEJCF-ZDSQKVDBSA-N	246.266	0.500	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCCCN1C[C@@H]1CCOC1	103291827	XTTYWOGMETVPPF-NGPGYTDTSA-N	241.291	0.784	0	1	BCAF	
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CN)[C@H]2O1	26277642	BRDDXZQJCBTBAT-SSDLBLMSSA-N	240.259	0.102	0	1	BCAF	
CC=CC[C@H](C)[C@@H](O)[C@@H](NC(C)=O)C(=O)O	2356552318	LSCJVLCJZLTGSD-FXBDTBDDSA-N	229.276	0.539	0	1	BCAF	
CN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1	72106416	DTPXFPQJMGRSJX-CYBMUJFWSA-N	246.265	0.803	0	1	BCAF	
Nc1ncc2[nH]c(/C=C/C=C\C(=O)O)nc2n1	587968286	MNUOPIGBWIAKHB-TZFCGSKZSA-N	231.215	0.589	0	1	BCAF	
N=C(N)c1cc(C=CC(=O)O)ccc1O	2356559182	ZCRZQAXCIVXWOD-UHFFFAOYSA-N	206.201	0.774	0	1	BCAF	
CCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@@H](O)[C@H]1O	2356658012	BFIDNRPVSXOGQW-MWGHHZFTSA-N	244.287	0.131	0	1	BCAF	
C/C=C/[C@@H]1O[C@H]2C(=C[C@H]1O)C(=O)O[C@@H]2C	199856840	UNUOWDGIBRAPFZ-GDQWMFRCSA-N	210.229	0.563	0	1	BCAF	
C[C@@H]1COCn2nncc2CCCC(=O)N1	95662137	AJGWRXABZXUSSF-MRVPVSSYSA-N	224.264	0.093	0	1	BCAF	
CCCOC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2	169301267	NTZUGGMOGMTBFK-FNCVBFRFSA-N	228.244	0.818	0	3	BCAF	
CC[C@H](C(N)=O)N1CC2(CCC2)CC1=O	27635535	RFWUZAUETMTLTL-MRVPVSSYSA-N	210.277	0.653	0	1	BCAF	
COc1cncc2nc(CC(=O)N(C)C)[nH]c12	587196936	DAQRUWIULXVBCM-UHFFFAOYSA-N	234.259	0.597	0	1	BCAF	
CCOCc1ccc2c(O)nc(O)nc2n1	587558761	CUBPDFLZBNIUJL-UHFFFAOYSA-N	221.216	0.973	0	1	BCAF	
Cc1ccc(-n2cc3nc(O)[nH]n3c2=O)cc1	1857603922	PPXABMSLILVQQS-UHFFFAOYSA-N	230.227	0.827	0	1	BCAF	
CCN(CCN(CC)C(=O)NC)C(=O)NC	1654350	RYNMEXSNDNQDHP-UHFFFAOYSA-N	230.312	0.309	0	1	BCAF	
O=C(O)c1cccc(N[C@H](CO)C(=O)O)c1	40430079	IKURGJFKQAUHCM-MRVPVSSYSA-N	225.200	0.242	0	1	BCAF	
COc1ccc(C(=O)c2nnn3c2OCC3)cc1	58590816	HUUCEUUYEIGXRW-UHFFFAOYSA-N	245.238	0.910	0	1	BCAF	
c1cncc(NCCN[C@H]2CCCNC2)c1	67603525	IMUCBEYDUHZOKU-LBPRGKRZSA-N	220.320	0.835	0	1	BCAF	
CC(C)C(NC(=O)[C@H]1CCCN1)=C(O)O	69487842	RSDJVMSRPDAVCC-SSDOTTSWSA-N	214.265	0.796	0	1	BCAF	endogenous,in-vitro
O=CNC(Cc1ccc(O)cc1)=C(O)O	69488779	XCUMPICKGJGOEH-UHFFFAOYSA-N	209.201	0.966	0	1	BCAF	endogenous,in-vitro
C=C=CCO[P@@](=O)(O)OP(=O)(O)O	98207791	SBJIRHJBHHXSDO-UHFFFAOYSA-N	230.049	0.554	0	1	BCAF	in-vitro
NCc1cncc(N2C[C@@H]3C[C@@H]2CN3)c1	100068337	XVNHHYYONOJITJ-GXSJLCMTSA-N	204.277	0.091	0	1	BCAF	
O=C(/C=C(\O)C(=O)O)NCc1ccc(F)cc1	101114679	LEMZGUWHBLUDOZ-UITAMQMPSA-N	239.202	0.968	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](c2cccnc2)CC1=O	114097751	WCFSNOUAIPGJNH-QWRGUYRKSA-N	247.298	0.661	0	1	BCAF	
CCCOC(=S)N1CCN(C)CC1	150123918	NOMRLSUTKJGXLK-UHFFFAOYSA-N	202.323	0.945	0	1	BCAF	
NCCC[PH](O)(O)C1=CCCCO1	169713859	NPWKUQUYLKATII-UHFFFAOYSA-N	207.210	0.552	0	1	BCAF	
CC[C@@H](O)/C=C/CCC(=O)NCC(=O)O	1561528155	CZJHTBIDGHMPJQ-RYEJSQLPSA-N	215.249	0.295	0	1	BCAF	
NC(=O)c1nonc1CN1CCCCC1	40861298	GENXNCLHKUJAKB-UHFFFAOYSA-N	210.237	0.154	0	1	BCAF	
O=C(c1ccc(F)o1)N1C[C@@H]2CNC[C@@H]2C1	95578053	YRJXIUNIRVSCPU-OCAPTIKFSA-N	224.235	0.710	0	1	BCAF	
CC(C)(C)OC(=O)C[C@H](N)/C=C/S(C)(=O)=O	139096027	NRMCWADOPNVXKA-HQZHTGGTSA-N	249.332	0.604	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@H](c2ccoc2)N1	653740628	HIROXQGNVOZVEG-QMMMGPOBSA-N	220.184	0.444	0	1	BCAF	
C[C@]1(C(=O)O)ON=C(c2ccccc2)[C@@H]1C(=O)O	2356283764	ATHUMIFMCBNWTQ-PELKAZGASA-N	249.222	0.965	0	1	BCAF	
CC[C@@H]1C(=O)N(CC)[C@H]2SC=NN2C1=O	28767594	ATWIUZYTABTZBN-HZGVNTEJSA-N	227.289	0.677	0	1	BCAF	
O=C(CCP(=O)(O)O)Nc1nccs1	96908000	BJANLUFTGAJJMT-UHFFFAOYSA-N	236.189	0.649	0	1	BCAF	
Cn1cc(C[C@H]2[C@@H](O)CCN2CC2CC2)cn1	299841851	AIIDTYQTBLQQMU-STQMWFEESA-N	235.331	0.808	0	1	BCAF	
C=C1Nc2ccc(O)cc2C(=O)N1CC(=O)O	958575031	QKQHZBDUJNHPTK-UHFFFAOYSA-N	234.211	0.816	0	1	BCAF	
C[C@@H]1CCC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1	13110985	ZNKRNBMMTYREOQ-YBXAARCKSA-N	246.303	0.165	0	3	BCAF	
O=c1c(O)c(O)oc2cc3c(cc12)OCO3	11723	PIIWFAHNJIAPTD-UHFFFAOYSA-N	222.152	0.933	0	1	BCAF	
C=C(O[C@@H]1C=C(C(=O)O)C=C2O[C@H]21)C(=O)O	28002176	PVKRFHQZGCUVAE-SVRRBLITSA-N	224.168	0.277	0	1	BCAF	
CCCC(=O)c1cnc2c(n1)c(O)nc(=O)n2C	2356807796	YDUUGZQVDDEXTA-UHFFFAOYSA-N	248.242	0.412	0	1	BCAF	
CCN1CN(C)S(=O)(=O)c2ncc(C)cc21	40976109	ICQYUSRIIXOHAV-UHFFFAOYSA-N	241.316	0.808	0	1	BCAF	
OCc1ccc2nc(CC3OCCO3)[nH]c2c1	586908026	LQFAGAKKGISHEC-UHFFFAOYSA-N	234.255	0.971	0	1	BCAF	
Cc1cccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12	586890086	NGGLLSTWJRCQIQ-IUCAKERBSA-N	236.227	0.350	0	1	BCAF	
COc1cc2nc(C[C@H](C)O)[nH]c2cn1	586887894	AOMAVZOJSCVPMD-LURJTMIESA-N	207.233	0.890	0	1	BCAF	
CSCCc1[nH]c(N)c(C(N)=O)c1O	957864830	UNMWDIIDCKGNFI-UHFFFAOYSA-N	215.278	0.307	0	1	BCAF	
NCCCOc1cccc(C(=O)O)c1N	1772656550	HZKYRFWMACKRST-UHFFFAOYSA-N	210.233	0.695	0	1	BCAF	
CC(=O)c1c(O)c(C(=O)O)c(C)oc1=O	2044187	SQBFDULFVYIPEU-UHFFFAOYSA-N	212.157	0.555	0	1	BCAF	
CCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O	40828365	DUIJDEXDYUFRFE-IMSYWVGJSA-N	236.333	0.613	0	1	BCAF	
COC(=O)CCCCCC(=O)[C@@H](N)[C@@H](C)O	103178334	FGAOEGVDLPOYCD-KCJUWKMLSA-N	231.292	0.387	0	1	BCAF	
C[C@H](C[C@H](O)CC[C@H]1OC(=O)[C@@H]1C)OC=O	238774611	QOJDJYDRXZTLLL-ZYUZMQFOSA-N	230.260	0.641	0	1	BCAF	
C[C@@H](O)Cc1nc2ccc(C(=N)N)cc2[nH]1	586889871	HTDAZDIKTHKTKL-ZCFIWIBFSA-N	218.260	0.770	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H](CO)C2	653849079	KXVMKBWXEKNBQN-ZETCQYMHSA-N	224.212	0.480	0	1	BCAF	
Nc1nc(O)c2nc(SCCCO)[nH]c2n1	653887823	NFLSUZDQGRTSFL-UHFFFAOYSA-N	241.276	0.115	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@H](C=CC)[C@@H](O)[C@H]2O	2356405656	ZVRUDYNVKYYNCW-VDAHYXPESA-N	224.212	0.008	0	1	BCAF	
CC(C)N1C(=O)CC[C@@H]1C(=O)N1CCOCC1	218355	VSRQJVFPXJCRFZ-SNVBAGLBSA-N	240.303	0.245	0	1	BCAF	
O=C(O)CCCCNC(=O)C=Cc1cnc[nH]1	2356613635	SHSMVDHCOXDVDR-UHFFFAOYSA-N	237.259	0.794	0	1	BCAF	
CC[C@H]1C(=O)N2C=CSC2=[N+](CC)C1=O	28755847	FJUDVAQTKNYSRN-SSDOTTSWSA-N	225.293	0.988	0	1	BCAF	
NC(=O)c1cc(C(=O)CCC(=O)O)ccc1O	35923946	RRQYVNNOPPDDKA-UHFFFAOYSA-N	237.211	0.539	0	1	BCAF	
NC(=O)c1cccc2[nH]c([C@@H]3CCNC3)nc12	42835087	ATXAINYEEUYIMJ-SSDOTTSWSA-N	230.271	0.739	0	1	BCAF	
C[C@@H](N)COCCO[C@H](C)COC[C@@H](C)N	87528326	RDSVPKGMYHANML-GMTAPVOTSA-N	234.340	0.119	0	1	BCAF	in-vitro
Cc1sc(C(=O)O)c2[nH]nnc(=O)c12	5800398	GBPLKRVQBDWAET-UHFFFAOYSA-N	211.202	0.386	0	1	BCAF	
C[C@@H](CC(=N)C(=O)O)CP(=O)(O)O	169718895	JETAHKJVENGXLE-BYPYZUCNSA-N	209.138	0.295	0	1	BCAF	
O=P(O)(O)CCCC[C@H](O)c1ncn[nH]1	27635233	ORICYQXKOPSDGK-LURJTMIESA-N	235.180	0.186	0	1	BCAF	
COC(=O)[C@H]1Cc2c(n(C)c3ncccc23)CN1	28867511	YIRPFNQJUNJARH-SNVBAGLBSA-N	245.282	0.761	0	1	BCAF	
CC[C@H](O)[C@]1(C)OC(=O)[C@@H](C)[C@@H]1OCOC	2356696379	WVGBUXOISHDVKR-KBIXCLLPSA-N	232.276	0.698	0	1	BCAF	
CC1=C2C(=O)N[C@@H](N)N=C2N(CC(C)C)C=C1	27424400	JFHPIYDRBRORCK-LBPRGKRZSA-N	234.303	0.559	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCN1Cc1ccc(F)nc1	34142814	AACLSZVGHNKICN-JXMROGBWSA-N	238.222	0.702	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@H]1C=C[C@@H](CO)C1	221493437	WFAHNGDQJVRSBK-DTWKUNHWSA-N	245.286	0.593	0	1	BCAF	
CN1O[C@@]2(CC1=O)C[C@@H]1CC[C@H](C2)N1C	103043629	JBPSRSHFXZHOLX-DOFRTFSJSA-N	210.277	0.776	0	1	BCAF	
Nc1ncnc2c1ccn2[C@@H]1CC[C@@H](O)[C@@H]1O	27722870	ZBLFXLSZACFGJX-IWSPIJDZSA-N	234.259	0.070	0	1	BCAF	
CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@](C)(O)[C@@H]1O	2356519023	KOASSBQKBFHBBF-QGKZMRNZSA-N	234.292	0.021	0	1	BCAF	
COc1cc(=O)oc2c1CO[C@](C)(O)[C@H]2C	6067122	HHOYYCAQWHQFFV-KGFZYKRKSA-N	226.228	0.991	0	1	BCAF	biogenic
COC(=O)c1cccc(OP(=O)(O)O)c1	13441011	CBXJFOBVYVVCNW-UHFFFAOYSA-N	232.128	0.945	0	1	BCAF	
CC[C@@H](C[P@](=O)(O)[C@@H](C)N)C(=O)O	13541976	HGQOLUIDRQBGTL-WDSKDSINSA-N	209.182	0.672	0	1	BCAF	
C=CC1=C[C@@H](O)[C@H]2O[C@H]2C12OCCCO2	169366694	HOAZDOMAZVQBKK-OPRDCNLKSA-N	210.229	0.374	0	1	BCAF	
CC1=[N+]([O-])[C@@]2(C)CCCC[C@@]2(O)[N+]([O-])=C1C	3667822	XGWUMAMUFQMZKC-QWRGUYRKSA-N	226.276	0.964	0	1	BCAF	
C[C@H](O)CN1CCN(c2cccccc2=O)CC1	27999469	VDBDYTLFWHTZSO-LBPRGKRZSA-N	248.326	0.550	0	1	BCAF	
CC[N+]1=C2SC=CN2C(=O)[C@@H](C)C1=O	28264961	MTYSZOGFWZWERV-LURJTMIESA-N	211.266	0.598	0	1	BCAF	
O=S(=O)(c1ccccc1)N1[C@@H]2CC=CN[C@@H]21	100920505	LKMYKDMYPJTYRD-KKPNGEORSA-N	236.296	0.893	0	1	BCAF	
N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccccc1	169321757	DWGGBXLWXPPUJF-LBPRGKRZSA-N	245.282	0.928	0	1	BCAF	
OC[C@@H]1O[C@H](O)[C@H]2O[C@H](c3ccccc3)O[C@@H]12	238730940	LBYVYAGVWNRGIT-UHFZAUJKSA-N	238.239	0.179	0	1	BCAF	
NC(=O)c1cccc2nc(CC3OCCO3)[nH]c12	586906901	BFKNSWVFSVWZOO-UHFFFAOYSA-N	247.254	0.577	0	1	BCAF	
N[C@H](Cc1ccccc1)C(=O)NC=C(O)O	69487654	XKWTVALPLKAQOC-SECBINFHSA-N	222.244	0.588	0	1	BCAF	endogenous,in-vitro
Cc1cc(=O)oc2nc([S@](C)=O)nc(O)c12	73224513	VWVUONSHUYXACP-MRXNPFEDSA-N	240.240	0.334	0	1	BCAF	
NC(=O)c1ccccc1O[C@@H]1CCOC1=O	95559461	HBKSLDNFDXJXJZ-SECBINFHSA-N	221.212	0.480	0	1	BCAF	
NC(=O)c1cncc2[nH]c([C@@H]3CCCN3)nc12	95601199	BEPCUEASKRXRKR-ZETCQYMHSA-N	231.259	0.481	0	1	BCAF	
CCOc1nn(Cc2cccc(N)c2)c(=O)o1	473135944	LNFCWKARJGDJHU-UHFFFAOYSA-N	235.243	0.866	0	1	BCAF	
C[C@@H]1CC[C@H](O)/C=C/[C@@H](O)CC(=O)O1	3798088	XHUGXCVNAGWNCV-UNISNWAASA-N	200.234	0.380	0	1	BCAF	
O=C1NC(=O)[C@@]2(CCc3cc4c(cc32)OCO4)N1	26493189	VRWLKAXHAFPEHR-LBPRGKRZSA-N	246.222	0.396	0	1	BCAF	
O=C(C=Cc1ccc(O)cc1)OC[C@@H](O)CO	2356531428	YUQSZTOOHLGKGG-NSHDSACASA-N	238.239	0.302	0	1	BCAF	
Cc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1C	586892631	URDSIOIGPARWNY-WDEREUQCSA-N	236.271	0.566	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ncc[nH]c-2n1	587234974	KHYJOZFLCJWFQJ-PHDIDXHHSA-N	217.232	0.154	0	1	BCAF	
N[C@H](CC(=O)NCc1ccccc1)N=O	957680131	CJWZERGGCIKXIN-VIFPVBQESA-N	207.233	0.744	0	1	BCAF	
O=C(CCc1ccc(O)cc1)OC[C@H](O)CO	2356370645	SIWSTFPNTHPGPV-LLVKDONJSA-N	240.255	0.221	0	1	BCAF	
CC(C)CC(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O	100388266	AGRCTOLMFYQEKP-HTRCEHHLSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
Cn1cccc1C(=O)NN1CC=CCC1	26143423	DWMYLAMVRNRPKQ-UHFFFAOYSA-N	205.261	0.932	0	1	BCAF	
O=C(O)C1=C[C@H](O)c2c(O)ccc(O)c2N1	2356805482	ACIYGMUQJSWKRR-ZETCQYMHSA-N	223.184	0.525	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@H](c2cccc(O)c2)N1	84632203	UJZUMNVLDHBGQD-JTQLQIEISA-N	246.222	0.557	0	1	BCAF	
CC(=O)[C@]1(CCN2CCCC2)CCOC1=O	299823874	BSTXXADMAGEWAH-LBPRGKRZSA-N	225.288	0.995	0	1	BCAF	
COc1cc2nc(COCC(=O)O)[nH]c2cn1	587563300	QMLHSFNGOFDBMJ-UHFFFAOYSA-N	237.215	0.568	0	1	BCAF	
CCOCCOCc1nc2c[nH]c(=N)[nH]c-2n1	587778580	NQTLFLUHWOKDDM-UHFFFAOYSA-N	237.263	0.270	0	1	BCAF	
O=c1c2cc(Cl)ccc2nc(O)n1O	1772652653	FRGSETCIKWHTRE-UHFFFAOYSA-N	212.592	0.993	0	1	BCAF	
NC1=NC=N[C@H]2[C@@H]1C=NN2Cc1ccccc1	169349616	ISAQPRABHCIIIX-ZYHUDNBSSA-N	227.271	0.829	0	1	BCAF	
COC1(OC)[C@@H](O)CC[C@H](N=O)[C@@H]1N=O	169687988	QXBVYNGTBFFQET-ACZMJKKPSA-N	218.209	0.400	0	1	BCAF	
C/C=C(\NC(=O)CCCC(=O)OCC)C(=O)O	26020890	JGWVAAHITBTEGJ-BAQGIRSFSA-N	243.259	0.824	0	1	BCAF	
CC[C@@]1(c2ccncc2)CCC(=O)N(N)C1=O	26167016	QFRFKJKDGFLQMJ-LBPRGKRZSA-N	233.271	0.752	0	1	BCAF	
O[C@H]1CN[C@@H](CCNc2ccccc2)[C@@H]1O	26500910	HAOLJUHRPKTQFK-SRVKXCTJSA-N	222.288	0.182	0	1	BCAF	
NC[C@@H](O)COc1ccc(O)c2c1CCCC2	169319515	OWOFOKYBMMGGRU-SECBINFHSA-N	237.299	0.969	0	1	BCAF	
CC(C)(C)Cn1cc2c(C(N)=O)nc(N)nc2n1	299871270	YGMQDUZRDGVRKY-UHFFFAOYSA-N	248.290	0.554	0	1	BCAF	
C[C@@H](O)[C@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	523042085	GCQCPDARGFUABN-SRPBJUMESA-N	244.331	0.586	0	1	BCAF	biogenic
Nc1nccc2nc([C@@H]3CCOC3)[nH]c12	586912928	XZACPWFENNAVJG-ZCFIWIBFSA-N	204.233	1.044	0	1	BCAF	
CN(C)Cc1nccc2c(O)ncnc12	653740441	JIRDZHUDZBCJHF-UHFFFAOYSA-N	204.233	0.792	0	1	BCAF	
COc1ccc2c(c1)C=NS(=O)(=O)O2	1857534375	WVWXSJPYYRHPDH-UHFFFAOYSA-N	213.214	0.751	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CCN2CC[C@H](CO)[C@H]12	2356641240	JVBOUYIVPAHNGB-IJLUTSLNSA-N	239.315	0.951	0	1	BCAF	
CN1C(=O)/C(=C\c2cccc(O)n2)NC1=S	474608432	LTPBXVQAIBRGIS-FNORWQNLSA-N	235.268	0.475	0	1	BCAF	
CCOCCOCc1nc2cnnc(O)c2[nH]1	587779284	XWXSHVBTYJUIGS-UHFFFAOYSA-N	238.247	0.612	0	1	BCAF	
COC(=O)[C@@H]1CCCN1CC[C@@H](N)N=O	957689030	NXYJWQFHMIIZDY-YUMQZZPRSA-N	215.253	0.065	0	1	BCAF	
CCOP(=O)(OCC)[C@H]1C[C@H](O)C(=O)N1	5840849	CQOYTNXTYHLLHW-BQBZGAKWSA-N	237.192	0.459	0	1	BCAF	
O=c1[nH]c2cc3cc(OCCO)ccc3nc2[nH]1	13725701	YPPYEXHRTUYXEX-UHFFFAOYSA-N	245.238	0.776	0	1	BCAF	
C[C@@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O	13879082	ZNKRNBMMTYREOQ-RMPHRYRLSA-N	246.303	0.165	0	3	BCAF	
NC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2	100296484	GDMMQDDARRYBLP-SAAXCQNUSA-N	219.292	0.680	0	1	BCAF	
COc1cccc2c1[C@H](O)[C@H](O)C[C@H]2O	2356720232	UKFNTIAARGWWOP-SOCHQFKDSA-N	210.229	0.527	0	1	BCAF	
O=C1c2ccccc2[S@](=O)c2[nH]nnc21	253704562	PMAXVWPIGCDYJQ-HNNXBMFYSA-N	219.225	0.516	0	1	BCAF	
Nc1cncc(-c2nc3cnncc3[nH]2)c1	587254887	XOSXCWMCEZRRBX-UHFFFAOYSA-N	212.216	0.997	0	1	BCAF	
O=c1[nH]cc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1	13743525	XXHWOENZMHTWGE-UHFFFAOYSA-N	246.222	0.383	0	1	BCAF	
O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@]3(OCCCN13)[C@H]6[C@H]52	169326424	LYKRXSOAZPJOIH-ZKCQGFLSSA-N	231.295	0.495	0	1	BCAF	
C[C@@H]1OC2(CCN(C)CC2)[C@H]2OCCO[C@@H]12	29340868	FROBDHKDEHWHJI-DCAQKATOSA-N	227.304	0.654	0	1	BCAF	
COC1=C(O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	29405351	IRFTYLPNPVDEBK-VDTYLAMSSA-N	230.216	0.479	0	1	BCAF	
C[C@@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2	140978692	KENVUEOHDFOVNA-GMHOYOIYSA-N	240.299	0.813	0	1	BCAF	
O=C(OCCO)[C@@H]1C[C@H]2C[C@H]1C1(C2)OCCO1	254078010	PQINUOGIUKZNDO-IVZWLZJFSA-N	242.271	0.311	0	1	BCAF	
C=C1NN(CC(=O)O)C(=O)c2ccccc21	957698222	UFJDFRJJEWYUEV-UHFFFAOYSA-N	218.212	0.702	0	1	BCAF	
CC[C@@H]1CC[C@@]2(C[C@@H](O)[C@@H](CO)CO2)OC1	5923344	VDWRKBZMQNPUOB-WRWGMCAJSA-N	230.304	0.909	0	1	BCAF	endogenous,in-man
Clc1nnn([C@H]2CN3CCC2CC3)n1	13725055	HUMBNACZQNGUSO-ZETCQYMHSA-N	213.672	0.593	0	1	BCAF	
N[C@]1(C(=O)O)C[C@H](CCCP(=O)(O)O)C1	169370027	RUHPRSCJALEDCA-FKQCQYRASA-N	237.192	0.136	0	1	BCAF	
COc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1C	26947536	HVGFZXHXFFJSCJ-BDAKNGLRSA-N	238.243	0.006	0	1	BCAF	
CNC(=O)Nc1ccccc1[C@@H]1OC(=O)NC1=O	27861834	HDAZMONPDJYAMT-QMMMGPOBSA-N	249.226	0.745	0	1	BCAF	
Nc1ccn([C@@H]2C[C@H]3CCCN3O2)c(=O)n1	28338948	PHVHFYPJIAIFOW-APPZFPTMSA-N	222.248	0.124	0	1	BCAF	
CC(C)N1[C@@H](Cn2cncn2)C[C@H]2CNCC[C@H]21	299842051	BZWGVEAQIASYPC-YNEHKIRRSA-N	249.362	0.739	0	1	BCAF	
COC(OC)c1ccc2c(O)nc(O)nc2n1	587556774	YZHFUHFZHOCBCV-UHFFFAOYSA-N	237.215	0.727	0	1	BCAF	
Cc1ccc(N2CCn3c2n[nH]c(=O)c3=N)cc1	101091359	OMPSIMDUORVQQH-UHFFFAOYSA-N	243.270	0.511	0	1	BCAF	
CCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O	40956015	DUIJDEXDYUFRFE-DOLQZWNJSA-N	236.333	0.613	0	1	BCAF	
CC(=O)OC[C@@H](O)COC(=O)C(C)C	196119086	BHVQXSUPJXEONT-MRVPVSSYSA-N	204.222	0.110	0	1	BCAF	
Cc1ccc2nnc(-c3cnccn3)n2n1	82060403	LUXDXONAVKYQTO-UHFFFAOYSA-N	212.216	0.890	0	1	BCAF	
C[C@H]1CC(=O)N[C@H]2CC(=O)N(c3ccccc3)N12	618012093	REPOZKFIWUWPQC-GXSJLCMTSA-N	245.282	0.875	0	1	BCAF	
O=C(CO)n1ncc2ccc(Cl)cc2c1=O	587652662	XZKZZSOBFKNTAQ-UHFFFAOYSA-N	238.630	0.682	0	1	BCAF	
CC(C)=CC(=O)O[C@H]1CCN2CC=C(CO)[C@H]12	85924609	JWVMHVYNWULPCC-WCQYABFASA-N	237.299	0.871	0	1	BCAF	
COC(=O)[C@]12C(=O)C[C@@H]3CC[C@H]1[C@]32C(=O)OC	102970534	GEVGDEQNKZETAZ-WBAAPLAPSA-N	238.239	0.318	0	1	BCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(F)cc2[nH]1	586887105	HEBIDFQIFMLYAY-SFYZADRCSA-N	240.190	0.181	0	1	BCAF	
C[C@@H](O)CCC/C=C/C(=O)NCC(=O)O	1561528150	BTQMNEMSSZOMIF-YZCDNWJKSA-N	215.249	0.295	0	1	BCAF	
CCC[C@H](O)Cc1oc(=O)cc(OC)c1CO	1772629822	OCWLWZCNHFJPEG-QMMMGPOBSA-N	242.271	0.844	0	1	BCAF	
C[C@H]1NS(=O)(=O)c2cnccc2N1C	19120	NEGILHQYVBTEIJ-LURJTMIESA-N	213.262	0.156	0	1	BCAF	
O=c1cc(O)c2c([nH]c1=O)[C@H]1CC[C@H]2C1	101256227	FOFRQQIYUKOGLN-WDSKDSINSA-N	205.213	0.805	0	1	BCAF	
O=c1ncnc2n(Cc3ccccc3)[nH]nc1-2	100493890	DLAHUEOESTWKQX-UHFFFAOYSA-N	227.227	0.515	0	3	BCAF	
O=C1CC[C@]2(c3ccccc3)OC[C@@H](O)CN12	27520906	YGZWVPKZPLXBRW-WCQYABFASA-N	233.267	0.853	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CC(C)=O)CC1=O	33966578	VMXHHIUMVBUSJA-IUCAKERBSA-N	226.276	0.078	0	1	BCAF	
COc1cncc2nc([C@@]3(N)CCOC3)[nH]c12	587248869	YHWQPIUVGIFHQT-LLVKDONJSA-N	234.259	0.541	0	1	BCAF	
C[C@H](O)CCc1cnc2nc(O)nc(O)c2c1	587560220	DJMSKWLCRONHPX-LURJTMIESA-N	235.243	0.749	0	1	BCAF	
C[C@@H]1O[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586917843	WFMSOZRHBULCTG-ZAFYKAAXSA-N	225.639	0.830	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2c(N)ccnc2[nH]1	587123979	MDYKFNNCQOTJBW-INEUFUBQSA-N	209.228	0.898	0	1	BCAF	
O=C1CSC[C@@H](c2nc3ncc[nH]c-3n2)N1	587042553	LWDAAFIHMWTGJU-YFKPBYRVSA-N	235.272	0.209	0	1	BCAF	
C[C@@H]1CCCC(=O)C[C@@H](O)CC(=O)O1	15122053	JFKRZDCXAMWXSG-VXNVDRBHSA-N	200.234	0.812	0	1	BCAF	
C[C@@H](O)/C=C/[C@H]1[C@@H](C)[C@@H](O)C[C@H](O)[C@@]1(C)CO	238745915	LSSSDBQTAUBGLM-CLMANZCASA-N	244.331	0.300	0	1	BCAF	
C=C1N=C2NC(=N)NN2C(C)=C1CCC(=O)O	958004493	DXLANDLZPANSMK-UHFFFAOYSA-N	235.247	0.353	0	1	BCAF	
CCC/C=C/[C@H](O)CC(=O)NCC(=O)O	1561528178	IOCPAKRBLOJWOF-ZJELKQJVSA-N	215.249	0.295	0	1	BCAF	
O=C1O[C@H](C(=O)O)Cc2cccc(O)c21	2356324772	KOEJCVBZOYCWHX-ZETCQYMHSA-N	208.169	0.558	0	1	BCAF	
Cn1c(=O)c2c3c(ccc2n(C)c1=O)ncn3C	26379181	LYXWIWDEZSPCDG-UHFFFAOYSA-N	244.254	0.124	0	1	BCAF	
CC[C@H](C)[C@H](O)[C@]1(C)OC(=O)[C@@H](C)[C@@H]1O	2356573085	ZLPYRTWWIYGUAW-BESMBUEOSA-N	216.277	0.706	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H]([C@H](O)C[C@@H]2C[C@@H]2O)O1	2356612119	UWAPUEALJOJXHQ-IWTNGPMKSA-N	230.304	0.437	0	1	BCAF	
COCCNC[C@@H](O)COc1ccc(O)cc1	169336793	QSFJGBJQWBLKLV-LLVKDONJSA-N	241.287	0.368	0	1	BCAF	
O=C(C1=CS[C@H]2CC(=O)N12)N1CCCC1	27520167	UYFGVADUVUYAFU-VIFPVBQESA-N	224.285	0.755	0	1	BCAF	
NC(=O)COc1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1	101040440	PBCHRHOZYJERLA-ONGXEEELSA-N	246.310	0.800	0	1	BCAF	
Nc1nccc2nc([C@@H]3CSCC(=O)N3)[nH]c12	587041829	GRMWQXIPDOCTJR-LURJTMIESA-N	249.299	0.444	0	1	BCAF	
O=C(CCc1ccccc1)N[C@@H](O)C(=O)O	1561528196	LGQPWAWSLIEESE-JTQLQIEISA-N	223.228	0.138	0	1	BCAF	
CC1=CC(C)=NCCNCCNCCN1	2356816224	CZGAYFZHFUETAI-UHFFFAOYSA-N	210.325	0.134	0	1	BCAF	
CNC(=O)[C@]1(CC(C)C)C=CCN1C(C)=O	7992711	AAUDCECUTJMLMI-GFCCVEGCSA-N	224.304	0.936	0	3	BCAF	
NS(=O)(=O)Oc1ccc2c(c1)OCC=C2	13555303	ICTNEGLEWATWCE-UHFFFAOYSA-N	227.241	0.675	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/C[C@]1(F)CO	28638836	DEWVDXMTCPEVBN-RILPQGNRSA-N	235.222	0.354	0	1	BCAF	
CC[C@H]1CN(c2ncnc3[nH]cnc23)CCN1C	32520195	BSVMJJYCJNCTAL-VIFPVBQESA-N	246.318	0.883	0	1	BCAF	
C[C@H](O)/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2	40380111	KENVUEOHDFOVNA-DXPMZKRQSA-N	240.299	0.813	0	1	BCAF	
N[C@H](CCCSCCCC(=O)O)C(=O)O	45497188	YFJJZSYPBSNNEE-SSDOTTSWSA-N	235.305	0.777	0	1	BCAF	
Nc1cncc(-c2nc3c(O)ncnc3[nH]2)c1	587254755	WZOHHBJQKBEMKF-UHFFFAOYSA-N	228.215	0.703	0	1	BCAF	
Cn1nc(-c2ccoc2)cc1[C@H](O)CO	1857605802	VMMHYTHZSANUDB-SNVBAGLBSA-N	208.217	0.706	0	1	BCAF	
CCn1cc(-n2cc3[nH]c(=N)[nH]cc-3c2=O)cn1	1857618072	VMXOUXZKJODUSN-UHFFFAOYSA-N	244.258	0.294	0	1	BCAF	
COc1ccc([C@H]2NC(=N)CO[C@@H]2C(N)=O)cc1	1911581992	UZXWYDYPRLNJQY-MNOVXSKESA-N	249.270	0.187	0	1	BCAF	
O=C(O)[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)O	2356283804	BPMBJHGRMIYIMZ-VXNVDRBHSA-N	235.195	0.575	0	1	BCAF	
CC(C)(O)[C@@H](O)Cc1ccc2c(c1)NC(=O)C2	2356702903	BBFKDLYQOLPHTQ-NSHDSACASA-N	235.283	0.856	0	1	BCAF	
Nc1c2c(=O)[nH]c(=O)cc-2[nH]n1-c1ccccc1	18077154	VOWVJPAVBOMECY-UHFFFAOYSA-N	242.238	0.541	0	3	BCAF	
C[C@H]1[C@@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C	27434319	DTNGFGSDFFJMEB-CIUDSAMLSA-N	220.276	0.120	0	1	BCAF	
CN1CN(C)S(=O)(=O)c2ccccc21	28656206	QHXFFCUJHFOTOM-UHFFFAOYSA-N	212.274	0.714	0	1	BCAF	
CC(=O)Nc1ccc(OC[C@@H](O)[C@H](C)N)cc1	28768879	KVOJJQCIKSYBTG-QPUJVOFHSA-N	238.287	0.732	0	1	BCAF	
c1cncc(NCCN[C@@H]2CCCNC2)c1	67603524	IMUCBEYDUHZOKU-GFCCVEGCSA-N	220.320	0.835	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1	586887592	FZJXKPBEZASTET-IUCAKERBSA-N	244.197	0.228	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(CO)cc2[nH]1	587197002	GEIITYDXTGGFCQ-UHFFFAOYSA-N	233.271	0.686	0	1	BCAF	
C[C@@H]1SC(=O)[C@@H]2CSCN2C1=O	27874340	QTWHVXCQSZHINS-WHFBIAKZSA-N	203.288	0.550	0	1	BCAF	
C[C@@H]1C(=O)N2C=CSC2=[N+](CC2CC2)C1=O	28263228	YLZGROFWBKUCRW-SSDOTTSWSA-N	237.304	0.988	0	1	BCAF	
C[C@@H]1CC[C@H](O)C=C[C@@H](O)CC(=O)O1	2356531389	XHUGXCVNAGWNCV-HRDYMLBCSA-N	200.234	0.380	0	1	BCAF	
COc1cc2cc[n+]([O-])c(CO)c2cc1OC	13327986	WHQIRWQTHDCINN-UHFFFAOYSA-N	235.239	0.983	0	1	BCAF	
CC[C@@H](CCN(O)C=O)P(=O)(O)O	13644149	JCVSPWKNRTXJHO-LURJTMIESA-N	211.154	0.180	0	1	BCAF	
CC(=O)O[C@@H]1C=C[C@H](O)C=CC(=O)O[C@@H](C)C1	2356327628	FOGLINAQDGTJSF-INTQDDNPSA-N	240.255	0.727	0	1	BCAF	
O=NC1[C@@H](N=O)CC2(C[C@H]1N=O)OCCO2	169688353	IJCVLBJDDTUKKS-MEKDEQNOSA-N	229.192	0.928	0	1	BCAF	
COc1ccc2occ(-c3nnn[nH]3)c(=O)c2c1	39207915	SHYUITMLENOEDS-UHFFFAOYSA-N	244.210	0.982	0	1	BCAF	
NCCOCc1nc2cc(F)cnc2[nH]1	587244376	DHTQILKYSOUSPW-UHFFFAOYSA-N	210.212	0.572	0	1	BCAF	
Nc1nc2c(C[C@H]3CCCNC3)c[nH]c2c(=O)[nH]1	13831887	IWUYDPBODHDBML-SSDOTTSWSA-N	247.302	0.376	0	1	BCAF	
CC(C)(O)[C@](O)(Cn1cncn1)c1ccccc1	26010321	LFBOIMWHYNZQRM-ZDUSSCGKSA-N	247.298	0.937	0	1	BCAF	
CC[C@H](O)C1=C(C)C(OC)=C[C@H](O)O1	40834529	IEUUNRGQIOVSTM-IONNQARKSA-N	200.234	0.910	0	1	BCAF	
CCCCCCN[C@@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O	40743369	GFQKBOCHLORJPB-KKOKHZNYSA-N	229.320	0.177	0	1	BCAF	
CC(=O)c1nc2nc(O)nc(O)c2cc1C	587561568	RDRITRYYVHHONK-UHFFFAOYSA-N	219.200	0.947	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(N)c(N)cc2[nH]1	587234203	CUKRYLUMZXPBQL-RITPCOANSA-N	245.286	0.577	0	1	BCAF	
COCC(=O)Cc1nc2cc(N)c(N)cc2[nH]1	587562662	BRZWUMIZICLHKI-UHFFFAOYSA-N	234.259	0.485	0	1	BCAF	
Cn1nc(-c2nc3cncnc3[nH]2)c(F)c1O	587155756	RCMVFZCWDTWLGM-UHFFFAOYSA-N	234.194	0.598	0	1	BCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2CC[C@H]1O	587561139	NXBVFXGCBXZZLT-MLUIRONXSA-N	247.254	0.847	0	1	BCAF	
CC[C@@H]1NC(=O)[C@@H]2Cc3ccccc3N2C1=O	13492370	PPNHCEJHIMIWFK-ONGXEEELSA-N	230.267	0.853	0	1	BCAF	
O=C(O)[C@@H]1C[C@H](/C=C/CP(=O)(O)O)CCN1	1547031	QKEPBMYNLCWSMA-FLPBZWPXSA-N	249.203	0.173	0	1	BCAF	
CCC(=O)[C@@H](C)C(=O)SCCNC(C)=O	28709083	GDHGANMRDVHIRM-SSDOTTSWSA-N	231.317	0.998	0	1	BCAF	
Cc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)n2n1	34428925	COALZLCDTNPQCI-UHFFFAOYSA-N	242.238	0.482	0	1	BCAF	
CC(C)[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1	40846616	WPWVRWGCQTWXNA-OLZOCXBDSA-N	249.358	0.656	0	1	BCAF	
CC(C)(C)c1noc(C[C@H](N)C(=O)O)n1	98207748	MOCSHHCILAILMH-YFKPBYRVSA-N	213.237	0.322	0	1	BCAF	in-vitro
CC(=O)C[C@@]1(O)C(=O)c2ccccc2N(C)C1=O	140105053	DTWAZARDTKVTNZ-CYBMUJFWSA-N	247.250	0.556	0	1	BCAF	
O=C1NC(=S)n2c1cc1ccccc1c2=O	1772631658	CINQTZPMWMGMEH-UHFFFAOYSA-N	230.248	0.878	0	1	BCAF	
COC(=O)C1=CO[C@H](OC)[C@H]2[C@@H]1CC(=O)[C@@H]2C	2356451407	FMNHMHWTXQBGKO-MYVOQBSASA-N	240.255	0.887	0	1	BCAF	
CCC[C@]1(N)C[C@H](OC)O[C@H](C)[C@@H]1O	5785526	ISURZKXDHYVLDF-IMSYWVGJSA-N	203.282	0.626	0	1	BCAF	
CC(=O)N1C(=S)NC(=O)[C@H]1Cc1ccccc1	16917175	YDHDBACVPOMBMF-SNVBAGLBSA-N	248.307	0.861	0	1	BCAF	
Oc1ccc2c(c1)O[C@H](C1=NCCN1)CO2	27902530	KPEVHICAQZPRNK-JTQLQIEISA-N	220.228	0.534	0	1	BCAF	
COc1ccc(N(OC)C(=O)C=O)c(O)c1	28821223	SFWTWDRONGBACJ-UHFFFAOYSA-N	225.200	0.494	0	1	BCAF	
CC(=O)c1cc([C@H]2OC[C@@H](O)[C@@H]2O)oc1C	28895742	SAMNDVCMVHHDJR-DVVUODLYSA-N	226.228	0.584	0	1	BCAF	
Cc1c(Cl)c[n+]([O-])c2nc(O)c(O)nc12	101289193	BRHLOGUZVMGWQM-UHFFFAOYSA-N	227.607	0.636	0	1	BCAF	
COC(=O)/C=C(C)/C=C/[C@H]1O[C@H](C)OC[C@@H]1O	195464617	QNWYWFYUOBOJIF-OHNYOFNESA-N	242.271	0.784	0	1	BCAF	
COC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	196707099	JITXKJAXODSRSG-ZETCQYMHSA-N	215.325	0.985	0	1	BCAF	
COc1c2c(cc(O)c1C(C)=O)O[C@H](O)C2	1772594006	AQIXSGCJNXCNBD-VIFPVBQESA-N	224.212	0.857	0	1	BCAF	
Nc1[nH]nc2ncc(-c3cncnc3)cc12	1857763047	YYWWRJMJWWQPNL-UHFFFAOYSA-N	212.216	0.997	0	1	BCAF	
COC(C=CCO)=CC(=O)N1C(=O)C=C[C@@H]1C	2356390256	VHHVNQCXHWHJGF-VIFPVBQESA-N	237.255	0.379	0	1	BCAF	
C/C=C(\NC(=O)CNC(=O)CC(C)C)C(=O)O	26021903	CQBPSJKTOQDOAZ-YWEYNIOJSA-N	242.275	0.253	0	1	BCAF	
CC[C@@H](C(N)=O)N1CC2(CCC2)CC1=O	27635540	RFWUZAUETMTLTL-QMMMGPOBSA-N	210.277	0.653	0	1	BCAF	
C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@H]12	33950404	FOWFFDPFIJUTGG-CSZIUDOQSA-N	239.315	0.951	0	1	BCAF	
CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1	195133403	WONHXFFEUTVEGY-SREGZZRCSA-N	234.255	0.158	0	1	BCAF	
Nc1ccnc2[nH]c(CC3CC(N)C3)nc12	587255418	NUCOXCFGZRGPLH-UHFFFAOYSA-N	217.276	0.820	0	1	BCAF	
CCCCC[C@H](O)C(=C=O)NCC(=O)O	1561528250	WNRQUHXKMFQBFS-VIFPVBQESA-N	215.249	0.317	0	1	BCAF	
Nc1ncnc2c1ccn2C/C=C/CO	1861481	VBIAGLNRNULIDS-OWOJBTEDSA-N	204.233	0.562	0	1	BCAF	
CNc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1	2572663	ODPGJSIBNBRBDT-SFYZADRCSA-N	249.274	0.538	0	1	BCAF	
CCCC[C@H](O)[C@H](O)[C@@H]1CC=CC(=O)O1	14722722	NNTBVWFIJFDEPF-QXEWZRGKSA-N	214.261	0.770	0	1	BCAF	
CSCc1cnc2nc(N)nc(N)c2n1	27330760	CCMHWKUUHKWJMM-UHFFFAOYSA-N	222.277	0.447	0	1	BCAF	
NC(=O)c1cccc2[nH]c(C3(N)CCC3)nc12	40380341	LFVDZBQAIKNCKU-UHFFFAOYSA-N	230.271	1.000	0	1	BCAF	
CC(C)C[C@H](O)c1nc2c[nH]c(=N)[nH]c-2n1	586900693	JSNMNCULBKEJPS-ZETCQYMHSA-N	221.264	0.797	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccnc(N)c2[nH]1	587233838	AYNUWFLMYOUOEQ-WDSKDSINSA-N	231.259	0.390	0	1	BCAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1[C@H]1OC(=O)C=C[C@H]1O	2356480809	RTPJTLADTXRGCF-UZUWAKDBSA-N	248.278	0.975	0	1	BCAF	
C[C@@H]1C(=O)O[C@H]1CC[C@@H](O)C[C@@H](C)OC=O	2356636689	QOJDJYDRXZTLLL-RGOKHQFPSA-N	230.260	0.641	0	1	BCAF	
COc1nsnc1OCCN(C)C	103261332	QWQMFFLFMFQYER-UHFFFAOYSA-N	203.267	0.487	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C(OC)[C@@H]1O)C(=O)O[C@@H]2C	2356396477	MALLXYWJMJGPQU-KDDQHCCQSA-N	240.255	0.537	0	1	BCAF	
C[C@H](O)[C@@H](O)CCc1cccc(O)c1CO	2356790296	FKPVVCZHWAPZIE-KWQFWETISA-N	226.272	0.559	0	1	BCAF	
CC(C)(Cc1cccc2c1B(O)OC2)C(=O)O	195351048	BVJXAOAKZBPEJZ-UHFFFAOYSA-N	234.060	0.558	0	1	BCAF	
O=c1cc(CO)cnn1Cc1ccccc1	299857060	DRYPGBQBIUXABO-UHFFFAOYSA-N	216.240	0.784	0	1	BCAF	
N[C@@H](c1nc2ccc(C(=O)O)cc2[nH]1)C1COC1	587255312	CZXKHBOHZYLLBL-SNVBAGLBSA-N	247.254	0.907	0	1	BCAF	
CCCCN1C(N)=NC[C@@H]1CCCCN	12726984	KZMRMWGZDPCOHV-JTQLQIEISA-N	212.341	0.914	0	3	BCAF	
O=C(O)c1ncccc1/C=C\P(=O)(O)O	13516416	KJGDWXBIOZTVCW-HYXAFXHYSA-N	229.128	0.928	0	1	BCAF	
COc1cc(C(N)=O)c(OC)c(OC)c1OC	1614413	ORMFJRSZBIHCFJ-UHFFFAOYSA-N	241.243	0.820	0	1	BCAF	
COC1=C(OC)[C@H](O)C([C@H](C)C(C)=O)=C[C@@H]1O	2356721954	UJZDFPDTYYDIPI-WHFVKQHSSA-N	242.271	0.378	0	1	BCAF	
NNc1ncnc2c1ncn2[C@@H]1C=CC[C@@H]1CO	29132230	JPNLQCJVUAYCDS-HTQZYQBOSA-N	246.274	0.221	0	1	BCAF	
CC1(C)C[C]2NC(N)=C(C(=O)O)C=C2CO1	2356845680	VENBMZKDUUKTRH-UHFFFAOYSA-N	223.252	0.502	0	1	BCAF	
O=C(c1ccc(F)o1)N1C[C@@H]2CNC[C@H]2C1	95578055	YRJXIUNIRVSCPU-YUMQZZPRSA-N	224.235	0.710	0	1	BCAF	
CN1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21	95894673	MIKIZKWFQLOEBP-UTUOFQBUSA-N	204.273	0.871	0	1	BCAF	
CC(C)(O)[C@]1(C(N)=O)CCOc2ccccc21	238759261	SGSMPPSRPJMXSX-CYBMUJFWSA-N	235.283	0.963	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cnncc2[nH]1	587234703	ICOLEQHXCJSHEZ-WDSKDSINSA-N	217.232	0.202	0	1	BCAF	
c1cc2[nH]c(CC3OCCO3)nc2cn1	586908363	NPCIETRLYVYFSF-UHFFFAOYSA-N	205.217	0.873	0	1	BCAF	
CC[C@@H]1CC[C@@]2(C[C@H](O)[C@H](CO)CO2)OC1	5923339	VDWRKBZMQNPUOB-WISYIIOYSA-N	230.304	0.909	0	1	BCAF	in-man
CC(=O)CC1=C(OC(C)C)C2(OCCO2)[C@H]1O	5924520	CJJMYVHCQGSWTN-JTQLQIEISA-N	242.271	0.762	0	1	BCAF	
CC=C(C)C(=O)OC1C[C@H]2C(O)[C@@H](C1)N2CO	2356331945	WTNSOAMJOANJTH-GGWWSXTCSA-N	241.287	0.022	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](C(C)C)CC1=O	27629893	FEJILBHRUARNKM-DTWKUNHWSA-N	212.293	0.755	0	1	BCAF	
CCNC1=NS(=O)(=O)c2cnccc2N1	101002675	KFJSZMZAJDUCBB-UHFFFAOYSA-N	226.261	0.161	0	1	BCAF	
COc1cc([C@@](C)(O)[C@H](C)O)oc(=O)c1	198593188	SGJAGMWFELNOAM-WKEGUHRASA-N	214.217	0.237	0	1	BCAF	
O=C1CCc2cc3c(O)nc(O)nc3nc2C1	587561713	JYKZENUBSNOKRW-UHFFFAOYSA-N	231.211	0.494	0	1	BCAF	
CCC1=C(C)N[C@@H]2C(=O)CCCN2C1=O	957743208	JILZQVGJGMIDFM-JTQLQIEISA-N	208.261	0.791	0	1	BCAF	
COC(=O)C1=CO[C@H]2O[C@@H]3C[C@@H]1[C@@H]2[C@@H](C)O3	169529495	QGBCGMGBGAHJIT-RLMXTEIXSA-N	226.228	0.797	0	1	BCAF	
Cn1c(NNc2ccccc2)cc(=O)[nH]c1=O	1646782	PLRXHDHDDVWXKA-UHFFFAOYSA-N	232.243	0.513	0	1	BCAF	
COc1cccc2c1OC[C@@H](C1=NCCN1)O2	27900289	RCSJODGTLFJSDV-JTQLQIEISA-N	234.255	0.837	0	1	BCAF	
O=C1O[C@H](CCc2ccccc2)C[C@H](O)[C@@H]1O	2356461520	JOLFMBNXTZRJJJ-WOPDTQHZSA-N	236.267	0.657	0	1	BCAF	
O=C1C=C[C@@H](O)N1CCc1ccccc1	71317886	XIOTXDOIWZEAJW-LLVKDONJSA-N	203.241	0.946	0	1	BCAF	
CC[C@@H](C)CC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO	5922145	LOMGRMLVVBQVNJ-DBIOUOCHSA-N	230.304	0.955	0	1	BCAF	in-vitro
Cc1nsc(OC[C@H](O)CNC(C)(C)C)n1	169342371	UBYAZYGAFGNOOT-MRVPVSSYSA-N	245.348	0.974	0	1	BCAF	
N[C@@H](Cc1ccccc1OCC(=O)O)C(=O)O	25990027	KSJSIZOKPWUWAD-QMMMGPOBSA-N	239.227	0.104	0	1	BCAF	
CC(C)CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1	71295499	OEYWINZQTPCTFC-AXFHLTTASA-N	216.277	0.683	0	1	BCAF	
COC(=O)[C@@H](N)CCSCCCCC(=O)O	96928966	WTCWOQGNKHFVQG-QMMMGPOBSA-N	249.332	0.865	0	1	BCAF	
C=C(NC(C)=O)c1nc2ccnc(N)c2[nH]1	587202882	IADNTSUCMDFBFL-UHFFFAOYSA-N	217.232	0.647	0	1	BCAF	
O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@]1(OCCCN12)[C@@H]35	169326421	LYKRXSOAZPJOIH-FIXRXLALSA-N	231.295	0.495	0	1	BCAF	
NCCCNCCCCCCCNCCCN	13528239	SPMJPPVCVHLSGJ-UHFFFAOYSA-N	244.427	0.814	0	1	BCAF	biogenic,in-vitro
CCN1C[C@]2(CN3CCC2CC3)OC1=O	13834393	KQUSRPOLKRCLQB-NSHDSACASA-N	210.277	0.923	0	1	BCAF	
O=C(O)CC1=C(c2ccco2)CN[C@@H]1C(=O)O	27868960	DRWLNMLYYFPQPP-JTQLQIEISA-N	237.211	0.564	0	1	BCAF	
CCCC(=O)CC(=O)N[C@H]1CCSC1=O	34146625	CBTLHSMHNIHVBP-QMMMGPOBSA-N	229.301	0.894	0	1	BCAF	
O=c1c(O)ccccc1CN1CCOCC1	49525639	WINAKCAPJUUFGZ-UHFFFAOYSA-N	221.256	0.585	0	1	BCAF	
NC1=CC(N)=N[C@H]2OC(c3ccccc3)=NN12	73388676	YUBPPJAVUHFGBA-LLVKDONJSA-N	229.243	0.135	0	1	BCAF	
COC[C@@H](C)OC[C@H](C)OC[C@H](C)O	100050094	HPFDGTFXAVIVTH-AEJSXWLSSA-N	206.282	0.824	0	1	BCAF	
CC[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@@H]1OCOC	2356696378	WVGBUXOISHDVKR-HJGDQZAQSA-N	232.276	0.698	0	1	BCAF	
Nc1nc2ccnc(-c3cc[n+]([O-])cc3)n2n1	28240530	KPIKDYWJZJMHMF-UHFFFAOYSA-N	228.215	0.007	0	1	BCAF	
CC1(C)OC(=O)N[C@H]1CCC[C@H](N)C(=O)O	95068035	MEKGUASWHQBBOS-BQBZGAKWSA-N	230.264	0.456	0	1	BCAF	
CCc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	586890235	NGDDBEGVJXGBEZ-QWRGUYRKSA-N	236.271	0.512	0	1	BCAF	
OC[C@@H]1Cc2nc3nc(O)nc(O)c3cc21	587561826	WMBGXOZKWHGGAX-BYPYZUCNSA-N	219.200	0.068	0	1	BCAF	
CC[C@H]1NS(=O)(=O)c2cnccc2N1C	13555636	IRKRZZQQHAXITC-VIFPVBQESA-N	227.289	0.546	0	1	BCAF	
CCCCc1nnc2nc(C)c(C)c(=O)n2n1	3595481	SKUDEHCVGGDSSC-UHFFFAOYSA-N	233.275	0.839	0	1	BCAF	
CCCCO[C@@H]1O[C@H](C)[C@H](O)[C@](C)(O)[C@H]1O	2356519022	KOASSBQKBFHBBF-KJPMQGKISA-N	234.292	0.021	0	1	BCAF	
CO[C@@H]1CC2=CC(=O)O[C@@]23C[C@H]1N1CCC[C@@H]13	2356630582	WVMWAKXGCJZROF-UZWSLXQKSA-N	235.283	0.864	0	1	BCAF	
Nc1ncnc2c1[N+]([O-])=C(c1ccccc1)C2=O	38351523	MLHCILIBEKIYDW-UHFFFAOYSA-N	240.222	0.886	0	1	BCAF	
CC[C@H]1CC[C@@]2(C[C@H](O)[C@H](CO)CO2)OC1	85593913	VDWRKBZMQNPUOB-WHOHXGKFSA-N	230.304	0.909	0	1	BCAF	in-man
NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Cl)c1	299861885	MBWCZMOHXUQUNT-JGVFFNPUSA-N	240.646	0.531	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@H](O)[C@@H](C)O2	1857623432	SDKXGAICTNHFCN-LHLIQPBNSA-N	236.223	0.997	0	1	BCAF	
O=C(O)Cc1nnc2nc3ccccc3n2c1O	12343957	PZFDUMSTZSVWSA-UHFFFAOYSA-N	244.210	0.610	0	1	BCAF	
COCCCN1Cc2cccc(C(N)=O)c2C1=O	4992112	VARCSQSOWLMGTH-UHFFFAOYSA-N	248.282	0.778	0	1	BCAF	in-vitro
NC(=O)c1cccc2[nH]c([C@H]3CCNC3)nc12	42835089	ATXAINYEEUYIMJ-ZETCQYMHSA-N	230.271	0.739	0	1	BCAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2c[nH]c(=N)[nH]c-2n1	587963941	WKWSVJQAYRDMBE-RQJHMYQMSA-N	245.286	0.875	0	1	BCAF	
O=C1C[C@H](OC(=O)c2ccccc2)[C@@H](CO)O1	27109691	VNOHXSSGAGTCNQ-VHSXEESVSA-N	236.223	0.520	0	1	BCAF	
CC(=O)SCC(=O)N1CCCC[C@@H]1C(=O)O	653733691	KBIYMYNHZRTYHN-MRVPVSSYSA-N	245.300	0.732	0	1	BCAF	
Nc1nccc2nc([C@H]3CSCC(=O)N3)[nH]c12	587041835	GRMWQXIPDOCTJR-ZCFIWIBFSA-N	249.299	0.444	0	1	BCAF	
CC1(C)CN(C(=O)C[C@H](N)N=O)CCO1	957692793	OHSJSLMACSUQOB-SSDOTTSWSA-N	215.253	0.065	0	1	BCAF	
Cn1c(O)c2ncc(=O)[nH]c2nc1=S	8855179	ZWSWFKCXZGZRRA-UHFFFAOYSA-N	210.218	0.092	0	3	BCAF	
CCOC(=O)/C=C/c1cnn(C)c(=O)c1	28825765	DLTUFLNPQITHFH-SNAWJCMRSA-N	208.217	0.357	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](CC(F)F)CC1=O	33966699	ZVVCDKBYFFNGMS-NKWVEPMBSA-N	234.246	0.754	0	1	BCAF	
O=C(O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O)N21	144551566	QEPMVDCUCPLSKH-HOTUBEGUSA-N	236.271	0.123	0	1	BCAF	in-vitro
Oc1nccc2nc(C[C@H]3COCCO3)[nH]c12	586909830	JHNMNJVUFUVFRZ-ZETCQYMHSA-N	235.243	0.621	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2c(N)ccnc2[nH]1	587123983	MDYKFNNCQOTJBW-UJURSFKZSA-N	209.228	0.898	0	1	BCAF	
NCCNC(=O)CC[C@H](N)Cc1ccccc1	1857746439	GTGGMHZXTPCARY-LBPRGKRZSA-N	235.331	0.412	0	1	BCAF	
Cc1nnc2n(C)c3ccccc3n2c1=O	5658660	VABSEJJAAYEVBF-UHFFFAOYSA-N	214.228	0.890	0	1	BCAF	
C[C@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O	13110994	ZNKRNBMMTYREOQ-KNZXXDILSA-N	246.303	0.165	0	3	BCAF	
CC(=O)O[C@@H]1C=C[C@H](O)C=CC(=O)O[C@H](C)C1	2356327626	FOGLINAQDGTJSF-DVVUODLYSA-N	240.255	0.727	0	1	BCAF	
CN(C)CCNC(=O)/C(N=O)=C1/C=CC=CN1	104002266	BVTYKZRELRSHEN-MDZDMXLPSA-N	236.275	0.315	0	3	BCAF	
CC1(C)OC[C@@]2(OC[C@H](O)C=C2O)O1	2356524222	VKPMGKZSBZUATP-HZGVNTEJSA-N	202.206	0.299	0	1	BCAF	
COC(=O)[C@@]1(O)CC(=O)Nc2ccccc21	2356768496	OZWSOBWCHPCQBB-LLVKDONJSA-N	221.212	0.389	0	1	BCAF	
C[C@@H]1c2c(c(C=O)cn2C)[C@H](O)C[C@@H]1O	2356799565	UOUNAWWCBHCAFG-CNUIFLNQSA-N	209.245	0.739	0	1	BCAF	
COc1ccc(C(=O)[C@H](O)CC(C)=O)cc1O	238784606	REQVYVVFQYCRMD-SNVBAGLBSA-N	238.239	0.924	0	1	BCAF	
Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](CO)C1	1612613	COZAZKCWQGBJDE-JGVFFNPUSA-N	231.259	0.518	0	1	BCAF	
Cc1ccc(Cc2cc(=O)c(=O)[nH][nH]2)cc1	205762711	NSNMVUVQLQLHEY-UHFFFAOYSA-N	216.240	0.962	0	1	BCAF	
O[C@H]1C=CC=C2Oc3ccccc3O[C@]21O	59065232	IYMGVVSBFUUUDL-JQWIXIFHSA-N	218.208	0.961	0	1	BCAF	in-vitro
N[C@@H](Cc1ccc(O)c(CCF)c1)C(=O)O	28889227	CZMWTWQTHUOMAN-VIFPVBQESA-N	227.235	0.859	0	1	BCAF	
CN1CCC=C(C2=NO[C@@H](N3CCCC3=O)C2)C1	38869542	IIHVKHDHKXEXOF-CYBMUJFWSA-N	249.314	0.973	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccnc(OC)c2[nH]1	587235016	KOOZQKXIDIJURR-RNFRBKRXSA-N	246.270	0.816	0	1	BCAF	
N[C@H]1CC[C@@H]1c1nc2cnnc(O)c2[nH]1	587247018	SECZNPIRKZENPM-WHFBIAKZSA-N	205.221	0.263	0	1	BCAF	
O=C(/C=C/c1ccccc1)N[C@H]1CC(=O)NC1=O	1857581186	NSEUGMATEWSNTO-FGEFZZPRSA-N	244.250	0.231	0	1	BCAF	
COC1(OC)C(N=O)=C(NO)CC[C@H]1O	103975982	ZLFMBNPLWXDEHZ-ZCFIWIBFSA-N	218.209	0.087	0	3	BCAF	
CC(=O)[C@@H](C)Oc1ccc2c(c1)B(O)OC2	195351604	XAOLARAFQGZJQN-MRVPVSSYSA-N	220.033	0.261	0	1	BCAF	
CNC[C@H]1Oc2ncccc2C(=O)N(C)C[C@H]1C	95661195	AWPGIUIXBFDDGE-MWLCHTKSSA-N	249.314	0.770	0	1	BCAF	
O=C(NC1CC1)[C@H]1CCc2nnc(C3CC3)n21	299850938	DFAJQWYTRGDTDR-SECBINFHSA-N	232.287	0.921	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(F)cnc2[nH]1	587234353	FJDCZHHZCJZFON-RQJHMYQMSA-N	234.234	0.947	0	1	BCAF	
N[C@H](CN1CCN(c2ccccn2)CC1)N=O	957697760	LYDNLMRDMZENKJ-JTQLQIEISA-N	235.291	0.255	0	1	BCAF	
CC/C=C/[C@@H](O)CCC(=O)NCC(=O)O	1561528166	FYYCCHHVRMUMMW-MPJRPATESA-N	215.249	0.295	0	1	BCAF	
COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	14828194	ICLHTGIHDLYEDX-PPZZJSARSA-N	226.228	0.233	0	1	BCAF	
COc1cc(O)cc([C@H](OC)[C@H](O)CO)c1	206487086	GOZCODSZLNCWHC-MNOVXSKESA-N	228.244	0.442	0	1	BCAF	
CC(C)N1C(=O)N(C)[C@H]2[C@H]1N(C)C(=O)N2C	526478	YUUKQCUBWIBWJV-YUMQZZPRSA-N	226.280	0.412	0	1	BCAF	
O=c1[nH]cc(S(=O)(=O)O)c2ccccc12	2493903	XLMPARHIXCNHIP-UHFFFAOYSA-N	225.225	0.775	0	1	BCAF	
Cc1cc(-n2cnnn2)cc2ccc(=O)[nH]c12	27646057	REYQXQFHKWDLSK-UHFFFAOYSA-N	227.227	0.812	0	1	BCAF	
CCCC=C1OC(=O)[C@@H]2[C@@H]1CC[C@@H](O)[C@@H]2O	2356450996	QRVHUUNKDBVOOC-OYBPUVFXSA-N	226.272	0.975	0	1	BCAF	
CN1CCC=C(c2nsnc2OCCN)C1	29131907	BGCLRGSSZNKEDA-UHFFFAOYSA-N	240.332	0.595	0	1	BCAF	
C[C@H]1CCc2cnnn2COC[C@@H](C)NC1=O	95662295	AOEDGXBOPPOWDE-DTWKUNHWSA-N	238.291	0.339	0	1	BCAF	
COc1cc2nc(C[C@@H]3COCCO3)[nH]c2cn1	586909835	JKDHYSPPEARQEB-MRVPVSSYSA-N	249.270	0.924	0	1	BCAF	
Cc1nccc2[nH]c(C[C@@H](O)CC(=O)O)nc12	586890135	NBDQVKUNOIFPIZ-SSDOTTSWSA-N	235.243	0.644	0	1	BCAF	
Nc1cccc(N2C(=O)[C@H](O)N(C3CC3)C2=O)c1	957725183	WGQNHUZZXCDBDR-JTQLQIEISA-N	247.254	0.518	0	1	BCAF	
C[C@]1([C@H](N)NO)NCCc2ccc(O)cc21	963350907	DYXQXJFMXGJEGR-MNOVXSKESA-N	223.276	0.017	0	1	BCAF	
Cc1cc2c(c(O)c1C)C(=O)C[C@@H](O)[C@H]2O	1857616101	VRGDKEJODCLSBA-SKDRFNHKSA-N	222.240	0.990	0	1	BCAF	
CC[C@H]1[C@@H](Cc2cncn2C)CO[C@H]1O	13447173	ZBJCAOLDEOJYGM-INTQDDNPSA-N	210.277	0.954	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H](O)[C@H](CC(C)=O)O1	2356598618	VNJOJEJARUEZQD-RCWTZXSCSA-N	216.277	0.645	0	1	BCAF	
CC[C@@H](O)[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356722798	PQXNDMCJKYKTCM-SCZZXKLOSA-N	238.239	0.950	0	1	BCAF	
COC[C@H](O)Cn1c(C(N)=O)nc2ccccc21	28765477	XWIOLLBLJNWKNN-MRVPVSSYSA-N	249.270	0.143	0	1	BCAF	
CC[C@H](CO)OCn1cnc2c(N)ncnc21	27870567	QJXCNFGHYLBSTA-SSDOTTSWSA-N	237.263	0.154	0	1	BCAF	
C[C@H](O)Cc1nc2c(O)nc(S)nc2[nH]1	586893843	WXIJALZRHYHFCM-VKHMYHEASA-N	226.261	0.271	0	1	BCAF	
N=C1NC[C@@H](Cc2ccccc2)C(=N)N1	13757741	QQDUOWXAVYFFOJ-SECBINFHSA-N	202.261	0.950	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@@]2(C)C[C@@H](O)[C@@H](O)[C@@]1(C)CO2	2356656916	OSIJBLWRVJSSLF-WWBIDZNWSA-N	242.315	0.460	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@@H](OCc2cccnc2)N1	27561890	SJOIWVDGYXOEFD-SNVBAGLBSA-N	244.258	0.570	0	1	BCAF	
CC(=O)N1CCC[C@@H]1c1cccc(C(N)=O)n1	72187514	VQKUABFLJOCPLD-LLVKDONJSA-N	233.271	0.864	0	1	BCAF	
CN(C)C(=O)Cc1nc2cccnc2[nH]1	587197214	MBSWWPVQBDYUKG-UHFFFAOYSA-N	204.233	0.589	0	1	BCAF	
O=C1C=C(CO)/C(=C/c2ccc(CO)o2)O1	15150760	RTTHKBLJLSXUPX-WMZJFQQLSA-N	222.196	0.588	0	1	BCAF	
COC[C@H]1CNCCN1c1ccc2[nH]ncc2c1	53298085	XRHNNEJZJBTDKD-GFCCVEGCSA-N	246.314	0.988	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(CO)cc2[nH]1	587234619	HIOJDWSIHLCTQW-IUCAKERBSA-N	245.282	0.905	0	1	BCAF	
N[C@]1(c2nc3cc4c(cc3[nH]2)OCO4)CCOC1	587248314	MKDTYMNFCXIGDC-GFCCVEGCSA-N	247.254	0.866	0	1	BCAF	
Nc1nc2c(ccn2[C@H]2C=C[C@H](CO)C2)c(=O)[nH]1	17214860	GZBVBVJXVXIGST-YUMQZZPRSA-N	246.270	0.416	0	1	BCAF	
COC(=O)CC1=CO[C@@H](O)[C@H]2C(CO)=CC[C@@H]12	7992191	ICIOAHOYTJFSFV-ZMLRMANQSA-N	240.255	0.337	0	1	BCAF	
CC[C@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1	13475227	SRWDCZFXABRQMR-ZETCQYMHSA-N	233.275	0.831	0	1	BCAF	
O=C(O)[C@H](CC[C@@H]1CCNC1)c1c[nH]cn1	26267700	JCLSZUPFUNWOHZ-RKDXNWHRSA-N	223.276	0.968	0	1	BCAF	
C[C@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2	102949983	MKACOZKGXOEJCF-GMOODISLSA-N	246.266	0.500	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2cnncc2[nH]1	586900543	GLPMCZYURQONHY-QMMMGPOBSA-N	222.248	0.405	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2cnnc(O)c2[nH]1	586924570	CCJFZQOFARFQFN-IHWYPQMZSA-N	240.244	0.074	0	1	BCAF	
CC(=CCO)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@@H]1C	2356326642	YWPKCZZSHZEQGJ-KXUCPTDWSA-N	228.288	0.874	0	1	BCAF	
COC1=C(O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	29405348	IRFTYLPNPVDEBK-IYSWYEEDSA-N	230.216	0.479	0	1	BCAF	
COC1=CC(=O)O[C@H]([C@H](O)CC[C@H](C)O)C1	2356523190	JNGSJLQFQBDUEC-SFGNSQDASA-N	230.260	0.354	0	1	BCAF	
CSC1=C(C[C@H](O)C(=O)O)N(C)CN1C	2356853333	RFSDCRMJMDSDJS-ZETCQYMHSA-N	232.305	0.189	0	1	BCAF	
Cc1ncc(CN2CCN/C2=C\[N+](=O)[O-])s1	33754050	PMJVPSDDURPMHB-RMKNXTFCSA-N	240.288	0.932	0	1	BCAF	
CON1C(=O)[C@@H]2CC#CC=CC#C[C@@H](C)[C@H]21	299809182	HREFJDPJJRALIB-IJLUTSLNSA-N	215.252	0.978	0	1	BCAF	
C[C@@H]1OC=C2C(=O)OCC[C@H]2[C@@H]1C(=O)O	1857602345	FHBCLTGFTAARNI-SHYZEUOFSA-N	212.201	0.553	0	1	BCAF	
NC(=O)c1cnc(OC2CCCCC2)nc1N	84757437	MURCHGLTOCXCPA-UHFFFAOYSA-N	236.275	0.869	0	1	BCAF	
O=C(O)C1=C[C@H](O)CN(Cc2ccncc2)C1	96910952	JXEDKBDVORYXJR-NSHDSACASA-N	234.255	0.269	0	1	BCAF	
COC[C@@]12CC[C@H]([C@@H](C(=O)OC)C1)N2N=O	169354005	ZNTCTLMHACCBJR-QXFUBDJGSA-N	228.248	0.710	0	1	BCAF	
O=c1nc(CCc2ccc3c(c2)nnn3O)[nH]o1	205560923	GHWDEXDPBSOKTF-UHFFFAOYSA-N	247.214	0.130	0	1	BCAF	
C=C1N=C2N=CNN2C(C)=C1CCC(=O)O	958006911	GOYVBLPBSVQDCU-UHFFFAOYSA-N	220.232	0.857	0	1	BCAF	
CNC(=O)Cn1cc2c(n1)CC[C@H](C)C2	5148555	IBFOADSHQKXFOT-QMMMGPOBSA-N	207.277	0.754	0	1	BCAF	
CCN1CN(CC)S(=O)(=O)c2ncccc21	13555676	HJZDFPDWGKURIE-UHFFFAOYSA-N	241.316	0.890	0	1	BCAF	
CC(=O)OCCN[C@H]1CCCc2o[nH]c(=O)c21	13803360	YQMGUDBTCMLBJG-QMMMGPOBSA-N	240.259	0.498	0	1	BCAF	
CN1CCC=C(c2nc(N(C)C)no2)C1	13820920	XTWHNBDGPCTEFD-UHFFFAOYSA-N	208.265	0.855	0	1	BCAF	
NC(=O)COc1ccc2c(c1)C[C@H]1CNC[C@@H]2C1	28474660	PBCHRHOZYJERLA-KOLCDFICSA-N	246.310	0.800	0	1	BCAF	
CC(C)[C@H](N)C(=O)NC(CCC(=O)O)=C(O)O	69488407	TXKXZDKCCWDBPX-QMMMGPOBSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
CC[C@H](O)C[C@H](O)CC[C@@H]1OC(=O)[C@H]1C	2356573641	VPQIWJPLJXTRDO-QEYWKRMJSA-N	216.277	0.850	0	1	BCAF	
COc1ccccc1Nc1cc(=O)n(C)c(=O)[nH]1	4033790	DGGZPPZHCCAYIU-UHFFFAOYSA-N	247.254	0.826	0	1	BCAF	
CCNc1ncc2ncc(=O)n(C)c2n1	4238473	YKQFXRSLQSMPFP-UHFFFAOYSA-N	205.221	0.155	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](NO)C1	5582679	HIOZNTILFXCYJG-RQJHMYQMSA-N	232.247	0.257	0	1	BCAF	
CN(C)CC[C@@H]1CNC(=O)c2cccnc2O1	26282892	JLVOGZVGPHLBHD-SECBINFHSA-N	235.287	0.524	0	1	BCAF	
NCc1csc(NC(=O)c2ccon2)n1	73196909	MMGISVMNCYFAQS-UHFFFAOYSA-N	224.245	0.842	0	1	BCAF	
CNc1nc2cc3[nH]c(NC)nc3cc2c(=O)[nH]1	95921287	YOTQNVNIJNKFAK-UHFFFAOYSA-N	244.258	0.883	0	1	BCAF	in-vitro
C=C1Nc2cc(OC)c(OC)cc2C(=O)N1N	958574777	DXCCEXVLJATHCK-UHFFFAOYSA-N	235.243	0.916	0	1	BCAF	
COc1cc2c(cc1OC)[C](N)C(C(=O)O)=CN2	2356807307	ZUAJRLVNIQBXRW-UHFFFAOYSA-N	249.246	0.937	0	1	BCAF	
CN1C(=O)c2cccn2[C@H](CCC(=O)O)C1=O	13781490	XYSGESXASWFULF-MRVPVSSYSA-N	236.227	0.506	0	1	BCAF	
N[C@@H](CNC(=O)C1=Cc2ccccc2C1)C(=O)O	43024118	LZAHALZECHAYSI-NSHDSACASA-N	246.266	0.154	0	1	BCAF	
Cn1cc(C(=O)O)c(=O)c2c1C=CCN2	169727825	AMLOFBZPZUNTAU-UHFFFAOYSA-N	206.201	0.522	0	1	BCAF	
C[C@H](O)Cc1nc2nc(Cl)c[nH]c-2n1	586893864	XHOBHYUKCUPLOI-BYPYZUCNSA-N	212.640	0.881	0	1	BCAF	
CCOC(=O)c1cnc2n(c1=O)C=CCC2=O	957743291	WMWGMHKWNREJII-UHFFFAOYSA-N	234.211	0.477	0	1	BCAF	
Cc1cccc(-n2cc3nc(O)[nH]n3c2=O)c1	1857582794	GOVGBCAYTHMDNU-UHFFFAOYSA-N	230.227	0.827	0	1	BCAF	
Cc1ccc2c(c1O)C(=O)O[C@@H](C)[C@@]2(O)CO	2356537988	NFQNYKCPTRUPNO-MADCSZMMSA-N	238.239	0.439	0	1	BCAF	
CC(C)(O)[C@@H]1C[C@@H](CC2=CC(=O)OC2)C(=O)O1	2356857358	SHQPMLDXEVZSHP-BDAKNGLRSA-N	240.255	0.562	0	1	BCAF	
C[C@@H]1CSc2nc3nnnc-3c(O)n21	101072508	KOIWVFDTYCBKFB-GSVOUGTGSA-N	209.234	0.545	0	1	BCAF	
Nc1ncc(C(=O)CCNC(=O)c2ccc[nH]2)[nH]1	103298132	RTBAHGCMFCXOIZ-UHFFFAOYSA-N	247.258	0.323	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2ccccc2[nH]1	586893410	XTEOSQQJORQAPS-ZETCQYMHSA-N	220.228	0.941	0	1	BCAF	
Cc1cnnc2ccc3c(no[n+]3[O-])c12	499223	DUPOJEFGKLHECH-UHFFFAOYSA-N	202.173	0.713	0	3	BCAF	
O[C@H]1CO[C@@H]2C[C@@H](Nc3ccccn3)O[C@@H]12	17254442	BOLBUQFPGMKCEV-OEIWMXHLSA-N	222.244	0.368	0	1	BCAF	
COC1=C(O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	29405342	IRFTYLPNPVDEBK-CAHLUQPWSA-N	230.216	0.479	0	1	BCAF	
O=P(O)(O)c1cc(F)ccc1S	53294959	RDAVYJKCJHOMSD-UHFFFAOYSA-N	208.150	0.917	0	1	BCAF	in-vivo
O=c1[nH]ccc2c(N[C@H]3CCC[C@H]3O)ncnc12	96285224	SKAIRGYGYSGPOG-DTWKUNHWSA-N	246.270	0.643	0	1	BCAF	
CCNC(=O)Nc1cc(-n2cccn2)ncn1	1772575994	LJKFJAJCKAYRAN-UHFFFAOYSA-N	232.247	0.804	0	1	BCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@H](C)C[C@H](O)C=C1	2356327785	IGZKYXHLVMUBGS-IEBDPFPHSA-N	240.255	0.727	0	1	BCAF	
CN1C(=O)CO[C@@H]2CN(Cc3ccncc3)C[C@H]21	2356507480	BDUDPUPCEZEDTG-VXGBXAGGSA-N	247.298	0.123	0	1	BCAF	
CN(C)c1ncnc2c1ccn2COCCO	1578390	UOIWXJLFXNFYDU-UHFFFAOYSA-N	236.275	0.464	0	1	BCAF	
Cn1nccc1[C@@H]1Cc2n[nH]c(C(=O)O)c2C1	62224399	ZAJBYTSUTBCMRM-LURJTMIESA-N	232.243	0.724	0	1	BCAF	in-vitro
CCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21	139621442	YCWUPQZAFVJPFH-UHFFFAOYSA-N	228.639	0.476	0	1	BCAF	
CO[C@@H]1C[C@](N)(c2ccccc2)[C@@H](O)[C@@H](C)O1	17257705	DQNLQXWJZHQNCA-IXOXFDKPSA-N	237.299	0.983	0	1	BCAF	
CCOc1cc(C(=O)O)c2c([n+]1[O-])CCC2	84669059	NTENRIOEKIVIJE-UHFFFAOYSA-N	223.228	0.906	0	1	BCAF	
CSCCC(NC(=O)[C@H]1CCCN1)=C(O)O	100387891	UAVLILNHRZDDRP-SSDOTTSWSA-N	246.332	0.893	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)C(NC(=O)[C@H](N)[C@H](C)O)=C(O)O	100388241	IRSAEHXOPPXTPF-LYFYHCNISA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
O=C(CC(=O)c1ccco1)c1nnn[nH]1	103136852	YDONBQYCCPJIJY-UHFFFAOYSA-N	206.161	0.248	0	1	BCAF	
Cc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1C	586886531	BBDANBZYDZFGBA-ONGXEEELSA-N	236.271	0.566	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cccnc2[nH]1	587236335	UVISMMHYKOSDPR-BQBZGAKWSA-N	216.244	0.807	0	1	BCAF	
CC(=O)OCc1ccc2c(O)nc(O)nc2n1	587555495	OVNBLAWCXNFSJP-UHFFFAOYSA-N	235.199	0.499	0	1	BCAF	
O=C(O)[C@H]1C[C@@H](C/C=C/P(=O)(O)O)CCN1	13650373	KWMQTYXPEOXMJB-QJBKVAQWSA-N	249.203	0.521	0	1	BCAF	
COc1nc(C[C@]2(C)CCCO2)cc(=O)n1C	27523024	ULDADZXCUKNDMH-LBPRGKRZSA-N	238.287	0.901	0	1	BCAF	
Cn1cc(-c2ccnc(N)n2)c2c(=O)cc[nH]c21	29135069	PYDJIICXCHAWOI-UHFFFAOYSA-N	241.254	0.906	0	1	BCAF	in-vivo
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCCO	114182689	LZZLQDMQTMMXCJ-KYXWUPHJSA-N	221.256	0.176	0	1	BCAF	
CC(C)Cc1cnc(C(C)(C)O)c(=O)n1O	238774423	BNARQUJNUSGNLD-UHFFFAOYSA-N	226.276	0.907	0	1	BCAF	
c1cc2c(-c3cn(C[C@@H]4CO4)nn3)nc[nH]c-2n1	473115346	SGBZXUCHKSJHOS-SSDOTTSWSA-N	242.242	0.567	0	1	BCAF	
O=C(O)[C@@H]1Cc2cc(O)cc(O)c2C=N1	1857606152	JOFHBYKVPZCOFI-QMMMGPOBSA-N	207.185	0.526	0	1	BCAF	
CCC[C@@H]1OC[C@H](O)[C@H]([C@@](C)(O)[C@@H](C)O)O1	2356423942	HFCHTYBDKYUYFD-QGKZMRNZSA-N	234.292	0.021	0	1	BCAF	
CO[C@H]1CC2=CC(=O)O[C@@]23C[C@H]1N1CCC[C@H]13	2356630580	WVMWAKXGCJZROF-BLFANLJRSA-N	235.283	0.864	0	1	BCAF	
COc1ccc(N)c([C@@H](O)CCNC(C)=O)c1	5832900	FSLGWVXOYYWJRH-LBPRGKRZSA-N	238.287	0.837	0	1	BCAF	
C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@@]1=O	13683886	FXAMBWMILDAFOW-NMSKTSORSA-N	203.307	0.574	0	1	BCAF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(C)=O)C[C@H]1N2C	28523923	ZBNGGJNWFWYOJK-QCNOEVLYSA-N	241.287	0.716	0	1	BCAF	
CN(N[C@@H]1CCC(=O)N1)c1ccccc1	1911572598	XELLLUZCMBCAPA-SNVBAGLBSA-N	205.261	0.864	0	1	BCAF	
CO[C@@H]1CC(C2=CCOC2=O)C[C@@H](OC)O1	2356443206	DKIHDNVPWKNNBN-UWVGGRQHSA-N	228.244	0.841	0	1	BCAF	
C[C@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21	13475229	HKISLJPSAZWGQZ-LURJTMIESA-N	219.248	0.441	0	1	BCAF	
CCCC(P(=O)(O)O)P(=O)(O)O	13539379	OWWOMIFQTFZNGK-UHFFFAOYSA-N	218.082	0.468	0	1	BCAF	
N[C@@H](C(=O)O)c1ccc(CP(=O)(O)O)o1	13650396	ZSQLAYMSERDYKG-ZCFIWIBFSA-N	235.132	0.042	0	1	BCAF	
C[C@H]1SC(=O)[C@H]2CSCN2C1=O	27874352	QTWHVXCQSZHINS-RFZPGFLSSA-N	203.288	0.550	0	1	BCAF	
CN(CCO)CCC(=O)c1cccnc1	45365721	SEEZVNQZLAQGQT-UHFFFAOYSA-N	208.261	0.579	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1[C@H](C)C(=O)O	587560965	LGNAEXCDVUSHLL-BYPYZUCNSA-N	249.226	0.933	0	1	BCAF	
CCc1cc2c(=O)[nH]c(CC(N)=O)nc2s1	13555403	KRMKXZJHJJPQRG-UHFFFAOYSA-N	237.284	0.575	0	3	BCAF	
COCCOCCOC[C@@H]1CCCN1C	6438070	XGNZBAALEWHAJV-NSHDSACASA-N	217.309	0.760	0	1	BCAF	
NS(=O)(=O)Oc1ccc2c(c1)C(=O)CC2	13544146	TYZNXMPVVFFQSK-UHFFFAOYSA-N	227.241	0.398	0	1	BCAF	
C1CC1[C@@H]1[C@H]2Cc3c(n[nH]c3-c3nnn[nH]3)[C@H]21	49126112	BUTFUADABNFVEZ-LPBLVHEISA-N	228.259	0.886	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(OC)ncc2[nH]1	587236168	UBYXSUGOGKVXKJ-BQBZGAKWSA-N	246.270	0.816	0	1	BCAF	
CCOC(=O)Cc1nc2cc(N)c(N)cc2[nH]1	587777359	HMRXEFKKTNEIPY-UHFFFAOYSA-N	234.259	0.833	0	1	BCAF	
CC1(C)[C@H](CCO)C[C@H]1n1ccc(=O)[nH]c1=O	1861966	VGTUOOXWIVLHSR-RKDXNWHRSA-N	238.287	0.506	0	1	BCAF	
O=c1cc(CO)cc2n1C[C@@H]1CNC[C@H]2C1	36079889	XEGIBXIZNONLNZ-VHSXEESVSA-N	220.272	0.047	0	1	BCAF	
CCC[C@H]1OC(=O)[C@H](O)CC/C=C/[C@H](O)[C@@H]1O	40834936	KQJGPGHQDDZVHJ-ZFOCBLLKSA-N	244.287	0.131	0	1	BCAF	biogenic
CCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1	219401013	RJCKLNSEVMJTHZ-NSHDSACASA-N	248.282	0.974	0	1	BCAF	
COC(=O)CCN1C(=O)C=C(Cl)[S@@]1=O	261164837	RRXAWLANFFUOPT-AWEZNQCLSA-N	237.664	0.136	0	1	BCAF	
O=C1CSC[C@@H](c2nc3cnccc3[nH]2)N1	587042581	MTZGLKROGOHBJF-QMMMGPOBSA-N	234.284	0.862	0	1	BCAF	
COC(=O)Cc1cccc(C[C@H](N)C(=O)O)c1	1857650938	UUYOJJYHZFAUQI-JTQLQIEISA-N	237.255	0.357	0	1	BCAF	
CCC=CCCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356380947	WISRVXNPTCBHAD-CSYMLDBXSA-N	246.303	0.187	0	1	BCAF	
O[C@H]1CN[C@H](CCNc2ccccc2)[C@H]1O	13530514	HAOLJUHRPKTQFK-GRYCIOLGSA-N	222.288	0.182	0	1	BCAF	
N[C@H](C(=O)O)[C@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1	13756336	IFLWVSHRWAIVQF-IMSYWVGJSA-N	235.239	0.513	0	1	BCAF	
COc1cc(OC)c2c(c1O)C(=O)O[C@@H]2O	28821247	YUCOUDVFFYBDLG-VIFPVBQESA-N	226.184	0.571	0	1	BCAF	
N[C@@H](C[C@H]1C[C@]1(C(=O)O)c1ccccc1)C(=O)O	40393490	IIZMXFIPOJXMDN-KWBADKCTSA-N	249.266	0.831	0	1	BCAF	
O=C(CCN(CCO)CCO)c1ccsc1	45392452	HIEVFNFFOIHZLQ-UHFFFAOYSA-N	243.328	0.608	0	1	BCAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@@H]1C(=O)C2	103010335	GMFJSXCBEQLDGL-RNFRBKRXSA-N	238.239	0.628	0	1	BCAF	
Cc1nsc(OC[C@@H](O)CNC(C)(C)C)n1	169342370	UBYAZYGAFGNOOT-QMMMGPOBSA-N	245.348	0.974	0	1	BCAF	
CC(=O)[C@@]1(CCN2CCCC2)CCOC1=O	299823872	BSTXXADMAGEWAH-GFCCVEGCSA-N	225.288	0.995	0	1	BCAF	
O=C(O)c1cn(Cc2ccncc2)cc(O)c1=O	653895777	ONNORVHEIGNBKV-UHFFFAOYSA-N	246.222	0.695	0	1	BCAF	
C[C@H](O)[C@@H](O)C=Cc1cccc(O)c1C=O	2356687755	ZZWHWGZFHPVYFV-KWQFWETISA-N	222.240	0.960	0	1	BCAF	
CCOC(=O)C1=CC[C@@H]2C(=O)N(CC)C(=O)[C@@H]12	169340410	BGUYAIUOFIANID-IONNQARKSA-N	237.255	0.501	0	3	BCAF	
C/C(=C\[C@@H](C)Nc1nc(O)nc2[nH]cnc12)CO	14593979	RFVXRLWAWHTENF-XUTFHDRNSA-N	249.274	0.798	0	1	BCAF	
Fc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	27988086	BDQWWTCUOLPXDQ-JTQLQIEISA-N	222.219	0.967	0	1	BCAF	
O=c1cc(CCc2ccccc2F)[nH][nH]c1=O	95588128	MRTSKJFBZYCZPQ-UHFFFAOYSA-N	234.230	0.988	0	1	BCAF	
Cc1ccc(NNc2cc(=O)[nH]c(=O)[nH]2)cc1	169343197	WCFYEFISQOXTRC-UHFFFAOYSA-N	232.243	0.811	0	1	BCAF	
CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCC	299872083	ZXJUXRHGDCJTCU-WYUUTHIRSA-N	231.336	0.354	0	1	BCAF	
OCCc1nc2cc3nc(O)[nH]c3cc2[nH]1	586894747	SVQJJZPUZZSHTB-UHFFFAOYSA-N	218.216	0.680	0	1	BCAF	
COc1cccc(NC(=O)[C@H](N)N=O)c1	957756884	YCRDMHLDXPJXND-MRVPVSSYSA-N	209.205	0.685	0	1	BCAF	
CCc1nn(C)c(-c2nn(C)c(=O)o2)c1Cl	6450216	CIJXCAOTDJNUBC-UHFFFAOYSA-N	242.666	0.990	0	1	BCAF	
O=C(O)COc1c(C(=O)O)oc2ncccc12	14954940	FBUJHSFBQJGTCQ-UHFFFAOYSA-N	237.167	0.989	0	1	BCAF	
NC(=O)c1nc(-c2ccc(CO)o2)oc1N	26726918	RLRHJILNCKCECF-UHFFFAOYSA-N	223.188	0.108	0	1	BCAF	
[O-][n+]1cccc(Oc2ccc[n+]([O-])c2)c1	27104673	KNKFZQHFSHHHGA-UHFFFAOYSA-N	204.185	0.746	0	1	BCAF	
C[C@@H]1C(=O)N2CCSC2=[N+](CC2CC2)C1=O	28755213	ZBYLXKXESKYZIO-SSDOTTSWSA-N	239.320	0.517	0	1	BCAF	
O=C(NCc1cccc(F)c1)S(=O)(=O)O	28759640	ZEVJWYAMQGLUSK-UHFFFAOYSA-N	233.220	0.923	0	1	BCAF	
O=C(O)[C@H]1NCCC[C@H]1CCP(=O)(O)O	29313686	BXHSRBVKVNKLFZ-BQBZGAKWSA-N	237.192	0.007	0	1	BCAF	
COc1cc2nc(O)c(O)nc2c(O)c1OC	100789623	MWRWKWKTMAFBCU-UHFFFAOYSA-N	238.199	0.764	0	1	BCAF	
CS[C@H](C[PH](O)(O)C(C)=N)C(=O)O	169726911	OZIBTBMCPSCGSX-RXMQYKEDSA-N	227.222	0.364	0	1	BCAF	
COc1nc(N2CCCC2)nc(OC)c1O	220590922	HLKFOMVYLMESOY-UHFFFAOYSA-N	225.248	0.800	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2cc(F)cc(F)c2[nH]1	586887088	DNSHJIUJQUSKIK-VXNVDRBHSA-N	244.197	0.228	0	1	BCAF	
COc1cc(C=C[C@@H](O)[C@@H](C)O)oc(=O)c1	2356563177	RYVWLCXNTHEJGR-GMSGAONNSA-N	226.228	0.403	0	1	BCAF	
CC1(C)[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1CCO	1861965	VGTUOOXWIVLHSR-IUCAKERBSA-N	238.287	0.506	0	1	BCAF	
Nc1nc(O)c(N=O)c(NC[C@H]2C[C@@H]2CO)n1	5851022	PCBOCROAPBASPD-RFZPGFLSSA-N	239.235	0.203	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@@H]1CCC[C@H]1CO	26144577	VUTZTYWHHOKOPI-IUCAKERBSA-N	248.286	0.528	0	1	BCAF	
CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)C[C@@H](C1)N2C	38255311	ZBNGGJNWFWYOJK-WISYIIOYSA-N	241.287	0.716	0	1	BCAF	
CCN1CN(CC(=O)O)CSC1=S	38997597	LWPSHVSZCPZNSZ-UHFFFAOYSA-N	220.319	0.642	0	1	BCAF	
CC/C=C1\OC(=O)C2=C1C=C[C@@H](O)[C@H]2O	40430744	FZLIWDKLKWDLAD-ZTFKFGBDSA-N	208.213	0.425	0	1	BCAF	
Cc1ccc(-n2sc(=O)n(C)c2=O)cc1	84670066	SRQDFJWUQYCRNM-UHFFFAOYSA-N	222.269	0.906	0	1	BCAF	
CNC(=O)O[C@H]1OC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21	100660208	ZMXUEEVRCMPQPF-UFNQKSLJSA-N	223.228	0.664	0	1	BCAF	
CCN1C(=O)[C@H]2O[C@]3(C)C=C(C)C=N[C@@H]3[C@@H]2C1=O	169350474	PPUOSUXYEXGLRT-BSTOTGJRSA-N	248.282	0.548	0	1	BCAF	
CO[C@@H]1C[C@](N)(c2ccccc2)[C@H](O)[C@H](C)O1	299815357	DQNLQXWJZHQNCA-SYEHKZFSSA-N	237.299	0.983	0	1	BCAF	
COc1nccc2nc(C[C@@H]3COCCO3)[nH]c12	586910449	PPORWTFHZLIKJJ-MRVPVSSYSA-N	249.270	0.924	0	1	BCAF	
Nc1cc2nc(C3(O)CCOCC3)[nH]c2cc1N	586913175	JARYEOYWOKMXNX-UHFFFAOYSA-N	248.286	0.725	0	1	BCAF	
CCCC(=O)[C@@H](C)NC(=O)CC[C@@H](N)C(=O)O	2356625558	PYSJONOJEKCVCZ-HTQZYQBOSA-N	244.291	0.052	0	1	BCAF	
CCCC[C@H](O)[C@@H](O)[C@H](O)[C@H]1CC=CC(=O)O1	34485711	VNWNEIVQZJXANY-LUTQBAROSA-N	244.287	0.131	0	1	BCAF	
Cc1cn([C@@H]2C=C(F)[C@@H](CO)C2)c(=O)[nH]c1=O	40822601	PJXQNYATEYPQCU-SFYZADRCSA-N	240.234	0.252	0	1	BCAF	
C[S@@](=O)c1cccc(N[C@H](CO)C(=O)O)c1	40953548	VDJUGFUIQHVTGD-ABKXIKBNSA-N	243.284	0.281	0	1	BCAF	
O=C(O)c1cccc(OCCCO)c1C(=O)O	96911033	VHFZZCCKXZDYQR-UHFFFAOYSA-N	240.211	0.844	0	1	BCAF	
O=C1CCCC(=O)N1c1ncc(O)cn1	221294174	VOEJFIBHOJQKSE-UHFFFAOYSA-N	207.189	0.226	0	1	BCAF	
C[C@@H](O)CCc1cnc2nc(O)nc(O)c2c1	587560221	DJMSKWLCRONHPX-ZCFIWIBFSA-N	235.243	0.749	0	1	BCAF	
C[C@H](O)CCCCC(=C=O)NCC(=O)O	1561528273	ZWSYNMIHTCQVON-QMMMGPOBSA-N	215.249	0.317	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H]1CO	26156080	SKHQGPMILDEHMB-YUMQZZPRSA-N	233.275	0.742	0	1	BCAF	
C[C@H]1N=C(N)N=C(N)N1OCc1ccccc1	45228974	WWTNGMCEVXYMLA-QMMMGPOBSA-N	233.275	0.409	0	1	BCAF	
CC(C)CC(NC(=O)[C@H](N)CC(=O)O)=C(O)O	69486539	GMYBZUWMXHPFTB-ZCFIWIBFSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
N=C(NCCN1CCOCC1)c1ccccn1	95595194	PRXMDTGJONABAZ-UHFFFAOYSA-N	234.303	0.329	0	1	BCAF	
O=C(c1ccno1)N1C[C@@H]2CNC[C@H](C2)C1	114151702	OMWRNDBURDSUMI-IUCAKERBSA-N	221.260	0.356	0	1	BCAF	
C/C(=C\C[C@H]1C=C(CO)C=COC1=O)CO	1772654032	QFVFHHAIWPKYPM-GXQKKRFUSA-N	224.256	0.921	0	1	BCAF	
C[C@@H]1CC[C@@H](O)/C=C/[C@@H](O)CC(=O)O1	14958698	XHUGXCVNAGWNCV-VARVQHAUSA-N	200.234	0.380	0	1	BCAF	biogenic,in-vitro
CCS(=O)(=O)CCN1C=CN(C)/C1=C/N=O	148143000	DVNAWOTWGXXNEM-HJWRWDBZSA-N	245.304	0.705	0	1	BCAF	
N=C(N)c1ccc2nc(CCO)[nH]c2c1	586894620	PCDHLAKTDGTCKY-UHFFFAOYSA-N	204.233	0.382	0	1	BCAF	
COC(=O)[C@@H](C)c1ccc2c(O)nc(O)nc2n1	587559686	LBYASDQFCBQXRC-YFKPBYRVSA-N	249.226	0.713	0	1	BCAF	
O=C(O)[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)O	2356283802	BPMBJHGRMIYIMZ-CBAPKCEASA-N	235.195	0.575	0	1	BCAF	
CC[C@@H](O)C[C@@H](O)c1cc(OC)cc(=O)o1	2356639029	AWQOSUDFARWYOX-VXNVDRBHSA-N	228.244	0.843	0	1	BCAF	
COC(=O)[C@H]1C[C@@H](O)CN1C[C@H]1CC=CCC1	5092561	XTBWRCRIBJSYLR-QJPTWQEYSA-N	239.315	0.951	0	1	BCAF	
COc1ccc2c(c1)OC[C@H](C1=NCCN1)O2	27895982	ZKRIKTGLMRSFTD-LLVKDONJSA-N	234.255	0.837	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1\C[C@@]1(F)CO	28639271	DEWVDXMTCPEVBN-GCEAOBNSSA-N	235.222	0.354	0	1	BCAF	
CC(C)C(NC(=O)CCC(=O)O)=C(O)O	69488841	YIULLQLJBHBBDS-UHFFFAOYSA-N	217.221	0.909	0	1	BCAF	endogenous,in-vitro
O=C(O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1	587560376	GVXMKTZPFRAZBN-YFKPBYRVSA-N	247.210	0.235	0	1	BCAF	
Oc1nc(O)c2ccc([C@H]3CO3)nc2n1	587564147	ZSFIQXKOFHJELP-ZCFIWIBFSA-N	205.173	0.507	0	1	BCAF	
CC(=O)OCc1nnn2c1[C@H](OC(C)=O)CC2	1618340	KVLUVSJVKPRQIV-SECBINFHSA-N	239.231	0.349	0	1	BCAF	
C[C@]12CC[C@H](O)C[C@]1(O)[C@@H](O)C=C1CC[C@H]12	27559601	NFUPFSNXXJIMLH-OFTGVCEQSA-N	224.300	0.980	0	1	BCAF	
NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O	73219172	UUKWKSJYJTXOOA-UHFFFAOYSA-N	243.266	0.874	0	1	BCAF	
CCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	100837804	VAVSUFCIZJQGPX-FNOROQBZSA-N	237.255	0.263	0	1	BCAF	
C[C@H]1CC[C@H]([C@](O)(CO)C(=O)O)CC1	238785196	GNVDNGIFOJAXNN-KHQFGBGNSA-N	202.250	0.621	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cnns3)nc2n1	587563528	IXPWKXQGBPYSFE-UHFFFAOYSA-N	247.239	0.955	0	1	BCAF	
CC=CCC[S@@](=O)C[C@@H](N)C(=O)O	2356615410	DQSWMMDCLPVZJS-FUXBKTLASA-N	205.279	0.113	0	1	BCAF	
CCC[C@@H]1C[C@@H](O)C(=O)C[C@@H](O)CCC(=O)O1	2356720696	GTJXRQBMYCQFDB-IQJOONFLSA-N	244.287	0.563	0	1	BCAF	
COC[C@@H]1CCCC[C@H]1OS(N)(=O)=O	12473255	QJWLNBMIFURHSR-JGVFFNPUSA-N	223.294	0.412	0	3	BCAF	
C=CC(=O)N[C@H]1CCCCN(CC)C1=O	199719540	MUXYXRBCDLYRJM-VIFPVBQESA-N	210.277	0.690	0	3	BCAF	
Nc1n[nH]c2cc(CC3CCNCC3)[nH]c(=O)c12	72113003	SNZUPQVEOODGTH-UHFFFAOYSA-N	247.302	0.376	0	1	BCAF	
C[C@H]1C(=O)C(=O)N(c2ccccc2)N1C	104855515	SPKAAVODBUNOOV-QMMMGPOBSA-N	204.229	0.838	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCO1	195222624	FBJLQFSVTYAZJY-GCHJQGSQSA-N	247.294	0.973	0	1	BCAF	
COC(=O)[C@@H]1[C@@H]2[C@@H]3[C@@H]2C[C@@H]1[C@H]3C(=O)OC	263602184	LZKJOUBNIXSMEH-ZKMHSNTISA-N	210.229	0.461	0	1	BCAF	
C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32	299824601	LLVCUQIVCLXJTM-ZDEQEGDKSA-N	249.266	0.978	0	1	BCAF	
CCOCCOCc1nc2cncnc2[nH]1	587779187	VQPLNSFSNIEPDH-UHFFFAOYSA-N	222.248	0.906	0	1	BCAF	
NC(=O)c1ccc(-c2nc(C(N)=O)c(N)o2)cc1	13686760	VCPNMLBEDFGMHM-UHFFFAOYSA-N	246.226	0.122	0	1	BCAF	
CC(C)CC(=O)N/C(=C\CCC(=O)O)C(=O)O	26024123	GGSPAUHFZIYFNI-YWEYNIOJSA-N	243.259	0.982	0	1	BCAF	
NNc1ncnc2c1ncn2[C@H]1C=CC[C@H]1CO	29132236	JPNLQCJVUAYCDS-YUMQZZPRSA-N	246.274	0.221	0	1	BCAF	
CSCC[C@@H](N)C(=O)N1CCCC1=C(O)O	69487585	UYOBMDFRFXAYFR-SSDOTTSWSA-N	246.332	0.974	0	1	BCAF	endogenous,in-vitro
CCN1C(=O)[C@@H]2[C@@H](O[C@@]3(C)C=C(C)C=N[C@H]23)C1=O	100059905	PPUOSUXYEXGLRT-PRFIWBCESA-N	248.282	0.548	0	1	BCAF	
C[C@@H](N)C(=O)NC(Cc1ccccc1)=C(O)O	100385831	PSJROFVYGMIALZ-MRVPVSSYSA-N	236.271	0.978	0	1	BCAF	endogenous,in-vitro
O=C(O)c1cc2nc3ccc(O)cc3c(O)n2n1	100973942	QWEVLKCJRRCTKN-UHFFFAOYSA-N	245.194	0.992	0	1	BCAF	
C/C=C(\C)C(=O)O[C@H]1CCN2CC[C@H](CO)[C@@H]12	238763323	JVBOUYIVPAHNGB-NXGKZPOUSA-N	239.315	0.951	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@H]1CC[C@@H](C3)N1	587554191	FPWKHKCHNZVUNH-POYBYMJQSA-N	244.254	0.785	0	1	BCAF	
CC1(C)OC[C@H]([C@]2(C)CC[C@@H](O)[C@H](CO)O2)O1	2356696985	BYOQUJGOCUJQGN-KLBPJQLPSA-N	246.303	0.429	0	1	BCAF	
O=c1oc(CO)cc2cc(O)c(CO)c(O)c12	2356719260	SQMRHUJCVRSXIU-UHFFFAOYSA-N	238.195	0.189	0	1	BCAF	
Cc1ccc2c(c1)C(=O)N(C)[C@@]21CC(=O)NC1=O	13651402	YFMPWAABRUHMPV-ZDUSSCGKSA-N	244.250	0.322	0	1	BCAF	
CCCCCCN[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	28476070	GFQKBOCHLORJPB-WRWGMCAJSA-N	229.320	0.177	0	1	BCAF	
O=C(O)CCc1cccc2c1CCN[C@@H]2C(=O)O	28768214	RGITUQBYOAMNFM-LBPRGKRZSA-N	249.266	0.975	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@H]1CC(OC)=C2C(=O)O	38674227	PYSYMYSZJUFVOS-RQJHMYQMSA-N	225.244	0.817	0	1	BCAF	
CN[C@@H](C)C(=O)Nc1ccc2c(n1)CNC(=O)N2	143209692	GEXHABWGXHXMBI-LURJTMIESA-N	249.274	0.263	0	1	BCAF	
Cc1ccnc2[nH]c(-c3cnc(N)nc3O)nc12	587254237	XKCMIWXWHVJAAN-UHFFFAOYSA-N	242.242	1.011	0	1	BCAF	
Cc1nc(C2CC2)cc([C@@H](O)CO)c1C(=O)O	1857591611	JZPIGALUWNZQSI-JTQLQIEISA-N	237.255	0.991	0	1	BCAF	
CC(=O)O[C@@H]1CN2CCCC[C@@H]2[C@H]1OC(C)=O	2356560309	VAWLYESBWKGRCQ-IJLUTSLNSA-N	241.287	0.718	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@]2(C)C[C@@H](O)C[C@]1(C)CO2	2356681179	KCLMUIFNZXEZFL-IEECTRCBSA-N	242.315	0.604	0	1	BCAF	
O=C(O)c1ncccc1/C=C/P(=O)(O)O	13516418	KJGDWXBIOZTVCW-HWKANZROSA-N	229.128	0.928	0	1	BCAF	
COc1ccc(C[C@H]2CN=C(N)N=C2N)cc1	13757759	YEWYWWJKFYYMNO-VIFPVBQESA-N	232.287	0.539	0	1	BCAF	
C[C@H]1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1	34546940	BHDDGGCFVFXSGM-LURJTMIESA-N	243.270	0.728	0	1	BCAF	
CC(C)=CCNC(=N)NCCCNCCCN	42963491	GMFVMHAXKJJQKE-UHFFFAOYSA-N	241.383	0.395	0	1	BCAF	
CCN(C)c1c2c(nc3ccnn13)CCNCC2	66111714	RARQMZVTBUEGEQ-UHFFFAOYSA-N	245.330	0.874	0	1	BCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(F)cc2[nH]1	586887106	HEBIDFQIFMLYAY-YUMQZZPRSA-N	240.190	0.181	0	1	BCAF	
C[C@@H](O)Cc1nc2ccc(-n3cnnn3)cc2[nH]1	586893348	VQBPEKUYKOZNQX-SSDOTTSWSA-N	244.258	0.462	0	1	BCAF	
CN(C)c1ccccc1S(=O)(=O)N[N+](=O)[O-]	1857595284	CLSGQYSUOJERJG-UHFFFAOYSA-N	245.260	0.223	0	1	BCAF	
O=C1OC(=CC=CCO)C=C1C=CCO	2356388954	ZYNGLDJNLYFSIV-UHFFFAOYSA-N	208.213	0.451	0	1	BCAF	
C[C@@H](O)[C@@H](O)CCc1cccc(O)c1CO	2356790295	FKPVVCZHWAPZIE-KCJUWKMLSA-N	226.272	0.559	0	1	BCAF	
COC(=O)/C=C(C)/C=C/[C@H]1O[C@@H](C)OC[C@@H]1O	1625597	QNWYWFYUOBOJIF-NXSWMVKCSA-N	242.271	0.784	0	1	BCAF	
CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O1	28539418	IQBNPOCCTRIDCK-XKNYDFJKSA-N	216.277	0.850	0	1	BCAF	
CN1C(=O)[C@@H]2Nc3cnccc3[C@H]2N(C)C1=O	29135743	FLMROXMSJMMNTH-RKDXNWHRSA-N	232.243	0.441	0	1	BCAF	
CC(C)C[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	69487371	RXEZGYNSRRXKTR-RQJHMYQMSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
C[C@H]1C[C@H](CN2CCCN/C2=C\[N+](=O)[O-])CO1	103291997	OTRBCIZNKLIWFO-BASITXKASA-N	241.291	0.782	0	1	BCAF	
C/C=C/C1=C([C@@H](O)[C@@H](O)CC)COC1=O	238784542	OSXQNTNIPHVDFK-AETUYUCGSA-N	212.245	0.548	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(F)cnc2[nH]1	587234351	FJDCZHHZCJZFON-NKWVEPMBSA-N	234.234	0.947	0	1	BCAF	
COCC(=O)Cc1nc2cc(N)ncc2[nH]1	587563879	YEHAMJDXVLZISK-UHFFFAOYSA-N	220.232	0.298	0	1	BCAF	
CCOC(O)=C(C(C)=N)[C@H]1CC(=O)NC1=O	1857741997	FVDPRFBYEPTAKA-ZCFIWIBFSA-N	226.232	0.495	0	1	BCAF	
C[C@H]1OC(=O)c2ccc(O)c(C(=O)O)c2[C@@H]1O	2356737256	GRDZRGXHJIYWOU-ALFREKQPSA-N	238.195	0.683	0	1	BCAF	
COC(=O)C1=CC[C@H](O)[C@@H]2C(CO)=CC[C@@H]12	2356761366	CGCRMVKOKHYOOX-INTQDDNPSA-N	224.256	0.405	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C=C[C@H](CO)C1	1612614	COZAZKCWQGBJDE-YUMQZZPRSA-N	231.259	0.518	0	1	BCAF	
CCCN[C@@H]1NCC[C@@H](C(=O)OCC)C1=O	19333207	IWCMJCXRSLEHME-PSASIEDQSA-N	228.292	0.054	0	1	BCAF	
COc1c(O)ccc2c(CO)cc(=O)oc12	27871940	OXJQTCKNVSEQEW-UHFFFAOYSA-N	222.196	1.000	0	1	BCAF	
CSCCN1CCN/C1=C\[N+](=O)[O-]	33753962	MDEZYMCFWAWAPT-VOTSOKGWSA-N	203.267	0.330	0	1	BCAF	
COc1ccc(C(=O)[C@H](O)CO)cc1OC	145331154	JPBXWMPAUUZPQK-MRVPVSSYSA-N	226.228	0.240	0	1	BCAF	
O=C1C=C2C[C@@H]3[C@H](O)C[C@@]2(O1)[C@@H]1CCCN13	169569213	LXHGRIAYJAHNHR-SVDPJWKOSA-N	221.256	0.210	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2cnncc2[nH]1	586927719	VTTTUEKJKPUILA-IHWYPQMZSA-N	224.245	0.368	0	1	BCAF	
CCNC(=O)CCc1nc2c(O)ncnc2[nH]1	587231125	SHWSRWOTPVIYDP-UHFFFAOYSA-N	235.247	0.127	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cnncc2[nH]1	587234699	ICOLEQHXCJSHEZ-NTSWFWBYSA-N	217.232	0.202	0	1	BCAF	
Nc1nccc2c1ncn2[C@H]1CC[C@@H](CO)O1	27521003	DDDORMSWHUXEPZ-IONNQARKSA-N	234.259	0.683	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/C[C@]1(CO)CF	29123969	RVJJMCCKPKGPMS-IGVIJBNESA-N	249.249	0.601	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@H](N)CC(=O)O)=C(O)O	69486532	XDUJGXNBOBGRHF-PHDIDXHHSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
O[C@@H](c1nc2cnncc2[nH]1)C1CCOCC1	586917531	SWANHRWLRBEQFB-SNVBAGLBSA-N	234.259	0.813	0	1	BCAF	
O=C1CC[C@@]2(C[C@@H](O)C(=O)O2)c2cccc(O)c21	2356323836	FGBCTHWFZGPKDZ-ZWNOBZJWSA-N	248.234	0.872	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@H](C=CC)[C@H](O)[C@H]2O	2356405657	ZVRUDYNVKYYNCW-YEPSODPASA-N	224.212	0.008	0	1	BCAF	
Cc1nc2[nH]c(=O)[nH]c2cc1-c1cc[nH]c(=O)c1	13733733	OQMXIIGFPHNJQL-UHFFFAOYSA-N	242.238	0.915	0	1	BCAF	
Nc1nc2c(C[C@@H]3CCCNC3)c[nH]c2c(=O)[nH]1	13831886	IWUYDPBODHDBML-ZETCQYMHSA-N	247.302	0.376	0	1	BCAF	
CC1=C2C(=O)N[C@@H](N)N=C2N(CCC(C)C)C=C1	27424391	NAWLBWMUPRTSGE-ZDUSSCGKSA-N	248.330	0.949	0	1	BCAF	
O=c1cccccc1N1CCN(CCO)CC1	28002599	YWXFARDTFRALFT-UHFFFAOYSA-N	234.299	0.161	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O1	40461416	NSMUZJFVLPCEBO-SAVGLBRCSA-N	242.319	0.261	0	1	BCAF	
N[C@@H]1CC[C@H](c2nc3cnnc(O)c3[nH]2)C1	587247466	SGDOMTHTKVDTOU-NTSWFWBYSA-N	219.248	0.653	0	1	BCAF	
COC(=O)C[C@H]1CNC(=O)c2cccn21	653786532	OMZCJJHENKCUQK-ZETCQYMHSA-N	208.217	0.336	0	1	BCAF	
Nc1ncnc2c1NCN2[C@@H]1CCCO1	1857572227	ABYLTYDWLLCSBK-LURJTMIESA-N	207.237	0.385	0	1	BCAF	
O=Cc1ccc(Cn2cc(CCO)nn2)cc1	2178317130	DYLUMQZRSQEPTH-UHFFFAOYSA-N	231.255	0.674	0	1	BCAF	
CC(=O)OC[C@H]1Cc2nccnc2CO1	2356481598	VKWAZWHXIDFFQT-MRVPVSSYSA-N	208.217	0.481	0	1	BCAF	
C[C@@H]1C[C@@H]2C[C@H](O)C[C@@H](O)[C@H]2C(=O)O1	2356535339	VUWNQHJCILYZPN-ZEBDFXRSSA-N	200.234	0.070	0	1	BCAF	
CC=C[C@@H]1O[C@H]([C@@H](C)O)C(C(=O)OC)=C[C@H]1O	2356843528	NMTOFKIWJCYAER-CZULRBLNSA-N	242.271	0.171	0	1	BCAF	
O=c1cc(NNc2ccccc2F)[nH]c(=O)[nH]1	1646785	OHNOGQIAPVRWHB-UHFFFAOYSA-N	236.206	0.641	0	1	BCAF	
C[C@H](O)[C@@H](O)C[C@H]1OC(=O)c2c(O)cccc21	13380533	OZCHPBNVKNAWHM-JMOVZRAMSA-N	238.239	0.736	0	1	BCAF	
CC1(C)C[C@@H](O)C[C@]2(C)OC(=O)C[C@@]12O	15274247	XSZPDSCYNQJNEM-PPKCKEKNSA-N	214.261	0.604	0	1	BCAF	
CCN[C@@H](NC(C)=O)C(=O)NCc1ccccc1	26494184	DOECPIYLTPSZTA-LBPRGKRZSA-N	249.314	0.375	0	1	BCAF	
CC(=O)NCCN1CCc2cccnc21	27520518	YMSYCUDIEJSKHY-UHFFFAOYSA-N	205.261	0.580	0	1	BCAF	
C/C=C/c1cc2c(c(=O)o1)[C@@H](O)[C@@H](O)[C@H](C)O2	85817048	RMDHRYWEFJLSJF-DUKVTVORSA-N	238.239	0.848	0	1	BCAF	
CN(C)C(=O)Cc1nc2cnccc2[nH]1	587198120	YOXVENDBWKCZKI-UHFFFAOYSA-N	204.233	0.589	0	1	BCAF	
Nc1cnc(-c2nc3ncncc3[nH]2)nc1	587252991	WTGFIECSAIFPDU-UHFFFAOYSA-N	213.204	0.392	0	1	BCAF	
CC(=O)[C@@H](N=O)c1ccc2c(O)nc(O)nc2n1	587369615	LZFGSSBHSMLCJL-SSDOTTSWSA-N	248.198	0.833	0	1	BCAF	
COc1cc(OC)c2c(c1O)C(=O)O[C@H]2O	28821248	YUCOUDVFFYBDLG-SECBINFHSA-N	226.184	0.571	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2c(N)ncnc2[nH]1	587125553	SGUJKMCPSYXRBD-DMTCNVIQSA-N	210.216	0.293	0	1	BCAF	
Cc1cc(OCC(C)(C)CO)nc(N)n1	653741216	RNWYBHUEWRCDOX-UHFFFAOYSA-N	211.265	0.765	0	1	BCAF	
CN1C(=S)NN/C1=C\c1csc(N)n1	958038254	KSVHSIMHVFCGRH-GORDUTHDSA-N	227.318	0.348	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C(OC)[C@H]1O)C(=O)O[C@H]2C	2356396480	MALLXYWJMJGPQU-YIKMNZTOSA-N	240.255	0.537	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@H]2C	2356520639	UNUOWDGIBRAPFZ-NORCUCSASA-N	210.229	0.563	0	1	BCAF	
COC[C@@H](O)Cn1c(C(N)=O)nc2ccccc21	28765476	XWIOLLBLJNWKNN-QMMMGPOBSA-N	249.270	0.143	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@@H](N)CC(=O)O)=C(O)O	69486538	XDUJGXNBOBGRHF-WDSKDSINSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
O=C1c2ncccc2C(=O)[C@H]2NCCS[C@H]12	102026064	VMAGNVGODYEGIN-KCJUWKMLSA-N	234.280	0.534	0	1	BCAF	
Cc1cc(=O)n(-c2ccc(C(=O)O)c(N)c2)[nH]1	169688886	GIXALJLCIIMCPS-UHFFFAOYSA-N	233.227	0.754	0	1	BCAF	
C[C@H](N)COC[C@H](C)OC[C@H](C)OC[C@H](C)N	253693460	WTFAGPBUAGFMQX-BJDJZHNGSA-N	248.367	0.508	0	1	BCAF	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2N=O	299813551	JKMBIVPNXHVCBT-WCTZXXKLSA-N	242.231	0.093	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2ccc(O)cc2[nH]1	586891508	QTISAMVDWWFHIY-ZETCQYMHSA-N	236.227	0.647	0	1	BCAF	
CC(=O)Cc1cc2c(O)nc(O)nc2nc1C	587562092	YBQRYWCBPDKXKM-UHFFFAOYSA-N	233.227	0.876	0	1	BCAF	
C[C@H]1CC[C@]2(N[C@H]3Cc4c2ccnc4C3=O)C1=O	963290745	YERHJYDNGYVAHQ-MRCLBUSBSA-N	242.278	0.987	0	1	BCAF	
C[C@H](O)C[C@H](O)C[C@@H]1CCCC(=O)O1	2356325075	MRFXFWDDKXBNOQ-CIUDSAMLSA-N	202.250	0.604	0	1	BCAF	
CC(C)N1CNc2ccncc2S1(=O)=O	13555647	INLHMXTXGDWPNG-UHFFFAOYSA-N	227.289	0.864	0	1	BCAF	
N=C1NC[C@H](Cc2cccc(CO)c2)C(=N)N1	13757680	JGFFSKUMUVJYBC-JTQLQIEISA-N	232.287	0.442	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCCCN1C[C@H]1CCOC1	103291830	XTTYWOGMETVPPF-MXBGMFSPSA-N	241.291	0.784	0	1	BCAF	
CC(=O)O[C@]12CCC[C@@H]1[C@@]1(O)[C@@H]2CCC[C@H]1O	299815455	GKYOQJWWFQBXEP-FHUSYTEZSA-N	240.299	0.994	0	1	BCAF	
OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1cccs1	473180292	ISAOYVIHYXORAH-GMTAPVOTSA-N	243.328	0.037	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2cnnc(O)c2[nH]1	586901029	MQSFLBZHRCVSBC-ZETCQYMHSA-N	238.247	0.110	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2cc(N)ncc2[nH]1	587124422	OJKGLHDOVMYJHH-SPGJFGJESA-N	209.228	0.898	0	1	BCAF	
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](O)C(C)C	2356696055	HCJPXSNTTTZCOR-GUBZILKMSA-N	245.319	0.961	0	1	BCAF	
O=C(O)[C@@H](CC[C@H]1CCNC1)c1c[nH]cn1	26267706	JCLSZUPFUNWOHZ-IUCAKERBSA-N	223.276	0.968	0	1	BCAF	
Nc1n[nH]c(N)c1Cc1ccc2c(c1)OCO2	29322062	HIZRLSVFOGIWPQ-UHFFFAOYSA-N	232.243	0.894	0	1	BCAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	169296512	ZLJHYEBMWQWJFY-SRQGCSHVSA-N	223.272	0.947	0	1	BCAF	
Cc1cc(C)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1	586887004	DAWRUNBAUBSUDQ-MWLCHTKSSA-N	236.271	0.566	0	1	BCAF	
C=C(NC(C)=O)c1nc2c(N)ccnc2[nH]1	587202255	CRJKNUIJHNTPOM-UHFFFAOYSA-N	217.232	0.647	0	1	BCAF	
CN(C)c1ccc(S(=O)(=O)N[N+](=O)[O-])cc1	653912184	MFSGHOZRLKMKMG-UHFFFAOYSA-N	245.260	0.223	0	1	BCAF	
O=C(O)[C@H]1C[C@H]2C[C@@](C(=O)O)(C=C[C@H]2O)C1	1772580640	UOORZYWAOXATAL-SDCKUUTBSA-N	226.228	0.489	0	1	BCAF	
COc1cc(O)cc2c1C(=O)O[C@@H](CO)C2	2356326162	VAKHZMSIZBDNJR-MRVPVSSYSA-N	224.212	0.475	0	1	BCAF	
CC(=CC[C@H]1C=C(CO)C=COC1=O)CO	2356382866	QFVFHHAIWPKYPM-NSHDSACASA-N	224.256	0.921	0	1	BCAF	
O=C(O)[C@@]1(O)CCCC[C@]1(Cl)C(=O)O	2356632215	HQSXBKZUMWMOMT-YUMQZZPRSA-N	222.624	0.438	0	1	BCAF	
COP(=O)(OC)[C@](C)(O)[P@@](=O)(O)OC	34396932	XEXHBXHVYROGJB-RXMQYKEDSA-N	248.108	0.970	0	1	BCAF	
O=P(O)(O)c1ccc(-c2cc(O)on2)o1	66114329	BRLJHMCTDKAUAY-UHFFFAOYSA-N	231.100	0.443	0	1	BCAF	in-vitro
C[C@H](O)C1=Nc2c(O)nc(N)nc2N[C@H]1C	535386018	GHRBCDHNYSUFRN-IMJSIDKUSA-N	223.236	0.032	0	1	BCAF	biogenic,in-vitro
COCC(=O)Cc1nc2nc(Cl)c[nH]c-2n1	587562861	HXFSSQPIWQNSBC-UHFFFAOYSA-N	240.650	0.716	0	1	BCAF	
C[C@@H](NC(=O)OC(C)(C)C)[C@H](N)N=O	958527414	VKMXVTLNUZXRBP-PHDIDXHHSA-N	203.242	0.951	0	1	BCAF	
OCCNc1nc2ccccc2n2cnnc12	1857767614	HNRUGECLEMYWJJ-UHFFFAOYSA-N	229.243	0.682	0	1	BCAF	
CCOP(=O)(OCC)[C@@H]1C[C@H](O)C(=O)N1	5840834	CQOYTNXTYHLLHW-NKWVEPMBSA-N	237.192	0.459	0	1	BCAF	
CCCN[C@H]1CCn2ncc(C(=O)OC)c2C1	13672672	YTVZWXSONDLPSZ-VIFPVBQESA-N	237.303	0.984	0	1	BCAF	
COc1nc(C[C@@]2(C)CCCO2)cc(=O)n1C	27523022	ULDADZXCUKNDMH-GFCCVEGCSA-N	238.287	0.901	0	1	BCAF	
COCCNc1cc(-c2n[nH]c(N)n2)ccn1	29393465	MXNXMBPQGYOJBJ-UHFFFAOYSA-N	234.263	0.507	0	1	BCAF	
O=c1ccc(CO)nn1Cc1ccccc1	64527645	JWBAWICCENYGJA-UHFFFAOYSA-N	216.240	0.784	0	1	BCAF	
C[C@H]1COc2cccc(F)c2S(=O)(=O)N1	72139937	HSPGLAGKFCAEDZ-LURJTMIESA-N	231.248	0.885	0	1	BCAF	
Cc1cc2nc3c(nc2cc1C)=C(O)C=3O	101475053	PURXKBCCQCOVPH-UHFFFAOYSA-N	214.224	0.593	0	1	BCAF	
CC(=O)Oc1ccc2c(=O)cc(C(N)=O)oc2c1	169314562	VOLYMTFZLOQTMQ-UHFFFAOYSA-N	247.206	0.817	0	1	BCAF	
CCCC1(CCC)NC[C@H](O)[C@@H](O)[C@@H]1CO	169692528	GZJQITPDATVFSD-DCAQKATOSA-N	231.336	0.259	0	1	BCAF	
O=[S@](Cc1nc2ncc[nH]c-2n1)CC1CC1	586960214	VENPNNUAKQFJNG-INIZCTEOSA-N	236.300	0.963	0	1	BCAF	
CCNC(=O)CCc1nc2c(N)ncnc2[nH]1	587230004	DIXFKFFARLTFSP-UHFFFAOYSA-N	234.263	0.004	0	1	BCAF	
N=c1cc[nH]cc1-c1nc2ccnc(N)c2[nH]1	587249939	TXSKNLKRIKXGJS-UHFFFAOYSA-N	226.243	1.015	0	1	BCAF	
O=N/C=C1/C=CC(C(=O)NC[C@H]2CCCO2)=CN1	104007445	JEAWJOAWWCISHO-ZJRUKIMVSA-N	249.270	0.933	0	3	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@@]1(O)[C@H](O)CCC[C@@H]21	5712165	GKYOQJWWFQBXEP-CKIKVBCHSA-N	240.299	0.994	0	1	BCAF	
CC[C@@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1	13475226	SRWDCZFXABRQMR-SSDOTTSWSA-N	233.275	0.831	0	1	BCAF	
CO[C@@H]1O[C@H](C)C[C@]2([C@@H](C)O)OC(=O)O[C@@H]12	2356438105	RVHKNUCXGMWYPR-HPFNVAMJSA-N	232.232	0.423	0	1	BCAF	
CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N	6507	UDQJOWCVSMIZJP-UHFFFAOYSA-N	236.231	0.649	0	1	BCAF	
C[C@H](O)[C@H](O)C[C@H]1OC(=O)c2c(O)cccc21	13380531	OZCHPBNVKNAWHM-WQGWLQIFSA-N	238.239	0.736	0	1	BCAF	
C[C@@H](NC[C@@H]1NC[C@@H](O)[C@@H]1O)c1ccccc1	26502831	WMPOZDRIYMQHEX-GWNIPJSYSA-N	236.315	0.031	0	1	BCAF	
Cn1ccnc1[C@@H](O)[C@H]1CC2CCN1CC2	29485751	IVIINKCQNPEJHK-MNOVXSKESA-N	221.304	0.938	0	1	BCAF	
Nc1nc(O)c2nc(/C=C/C=C\C(=O)O)[nH]c2n1	587968342	MYSWMEMSLLVJEF-TZFCGSKZSA-N	247.214	0.295	0	1	BCAF	
O=C1c2c(O)cc(O)cc2[C@H](O)C[C@@H]1O	2356332747	IKONTZWWNICXCP-SVRRBLITSA-N	210.185	0.079	0	1	BCAF	
CC1=CC(O)(O)CC(C)(C)[C@H]1C=CC(C)(O)O	2356759260	XBFYXUXQJGIFHA-JTQLQIEISA-N	242.315	0.917	0	1	BCAF	
Cc1c(C=NNc2ccccc2)[nH]c(=O)[nH]c1=O	4963174	JLGUCMKZHSTXEL-UHFFFAOYSA-N	244.254	0.818	0	3	BCAF	
CCO/C(O)=C/c1nc2nonc2nc1O	13302512	CLBOJFVOEQYSIF-HWKANZROSA-N	224.176	0.611	0	1	BCAF	
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc(C)cc1	27524486	WIURSNMJWPVDNV-RDBSUJKOSA-N	249.310	0.802	0	1	BCAF	
CC(C)CN1CCN(C)[C@H](C2=NCCN2)C1	40724447	CVLPMDVCEHFRPT-NSHDSACASA-N	224.352	0.260	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cc[nH]n3)nc2n1	587553208	AJWVDHIWWLGFKF-UHFFFAOYSA-N	229.199	0.826	0	1	BCAF	
COC1=CC(=O)O[C@H]([C@@H](O)CC[C@H](C)O)C1	2356523187	JNGSJLQFQBDUEC-HGNGGELXSA-N	230.260	0.354	0	1	BCAF	
C[C@@H]1[C@@H]2[C@H](C[C@]1(C)O)OC(=O)[C@@]2(C)O	2356846850	ORCDXOHZCRZPRS-RCAZJZEASA-N	200.234	0.070	0	1	BCAF	
COC1(OC)[C@@H]2C=C[C@H]1[C@@H]([C@](C)(N)CO)C2	1635333	JYSJAEKVNNAEAN-VPOLOUISSA-N	227.304	0.507	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/[C@@H](F)[C@H]1CO	34947153	WYSBZIQYOIAWBJ-NOCGQDKXSA-N	235.222	0.210	0	1	BCAF	
CCCCCCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323490	NBKWLHXOEANVKP-NWBUJAPZSA-N	245.363	0.647	0	1	BCAF	
C[C@H]1COC[C@H]1CN1CCCN/C1=C\[N+](=O)[O-]	103291984	ZYCANBPHYXSTKJ-GAOAYCLHSA-N	241.291	0.640	0	1	BCAF	
NC(=O)c1ccc2nc(CCO)[nH]c2c1	139559016	VEMFJMHUGYYZIM-UHFFFAOYSA-N	205.217	0.197	0	1	BCAF	
O=C(O)c1ccc2nc3c(nc2c1)[C@@H](O)C3=O	958080114	XFTDUPFUSLDXIN-SNVBAGLBSA-N	230.179	0.558	0	1	BCAF	
CN1C=CN(CCN2CCOCC2)C1=CN=O	1857535452	MLWHAMVGHIPIOQ-UHFFFAOYSA-N	238.291	0.603	0	1	BCAF	
CC[C@@H](O)[C@@H](O)c1c(OC)cc(=O)oc1C	2356437749	GNJCYJKKXOQBEI-RDDDGLTNSA-N	228.244	0.761	0	1	BCAF	
CO[C@H]1CC[C@@H](O)[C@@H](/C=C/[N+](=O)[O-])C1	17159415	QYXZOFLIRWHLBP-VSXNJVAHSA-N	201.222	0.953	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@H]1CCC[C@@H]1CO	26157601	XKKKDGVKVHEOQI-RKDXNWHRSA-N	247.302	0.817	0	1	BCAF	
N[C@@H](C(=O)O)c1cc(O)cc(O)c1Cl	26579638	DFGDRLKNGUTURO-SSDOTTSWSA-N	217.608	0.836	0	1	BCAF	
NC(=O)[C@@H](N)Cc1c[nH]c2ccc(F)cc12	59206602	AUPFIPWHFGWJCT-VIFPVBQESA-N	221.235	0.662	0	1	BCAF	
CC(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O	69487616	DZYVHTRXWXUNOS-SNVBAGLBSA-N	236.271	0.978	0	1	BCAF	endogenous,in-vitro
O=c1[nH]ccc2c(N[C@@H]3CCC[C@H]3O)ncnc12	96285223	SKAIRGYGYSGPOG-RKDXNWHRSA-N	246.270	0.643	0	1	BCAF	
C[C@@H](Cc1nc2cnncc2[nH]1)N(C)C	587192526	VDPLKRMKTMELDP-ZETCQYMHSA-N	205.265	0.846	0	1	BCAF	
C=C(NC(C)=O)c1nc2cncnc2[nH]1	587203351	MBVUABVPRCOBJE-UHFFFAOYSA-N	203.205	0.460	0	1	BCAF	
N[C@@H](Cn1c(=O)oc2ccccc21)N=O	957698413	CIWIKBSRWAAZPC-MRVPVSSYSA-N	207.189	0.646	0	1	BCAF	
C[C@@H](O)CC[C@H](O)C=CCCC(=O)O	2356324139	GWMRDCNMZJBGOG-RKDXNWHRSA-N	202.250	0.929	0	1	BCAF	
CO[C@@]1(C)[C@H](O)[C@@H](O)[C@@]2(C(C)C)C[C@H]21	14766692	VFNPFBQSMLCPPF-VPJKUYQRSA-N	200.278	0.789	0	1	BCAF	
CN(C)CCOc1ccc(CCN)cc1O	209737038	ZRIZXPHSVJRHAR-UHFFFAOYSA-N	224.304	0.834	0	1	BCAF	
CN(C)C(=O)c1ccc2nc(CCO)[nH]c2c1	586894367	BJBDLZDPJXXGPI-UHFFFAOYSA-N	233.271	0.800	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cnccc2[nH]1	587236599	YGBJDLCBZJBMSC-BQBZGAKWSA-N	216.244	0.807	0	1	BCAF	
O=C(O)[C@@H]1C=C(c2ccccc2O)NO1	958575149	XQBVDHFPTOUTTP-VIFPVBQESA-N	207.185	0.721	0	1	BCAF	
COC(=O)CC1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@@H]12	7992193	ICIOAHOYTJFSFV-MVWJERBFSA-N	240.255	0.337	0	1	BCAF	
CCN1CNS(=O)(=O)c2cc(F)cnc21	40847567	CYUUOEJKFMKYRM-UHFFFAOYSA-N	231.252	0.296	0	1	BCAF	
CCNc1nc(C)nc(C(=O)OCC)n1	103197355	JUWJVXFJKZLRCB-UHFFFAOYSA-N	210.237	0.789	0	1	BCAF	
CCOC(=O)C(=O)Nc1ccccc(O)c1=O	169316483	JHJNZBLJIGRVDT-UHFFFAOYSA-N	237.211	0.254	0	1	BCAF	
CCOCCOCc1nc2cnncc2[nH]1	587777611	BGKUPULPTBMMNA-UHFFFAOYSA-N	222.248	0.906	0	1	BCAF	
CC(C)c1ncc(CCCNC(=N)N)[nH]c1=O	1755835	JFWUBUQYKZHEIA-UHFFFAOYSA-N	237.307	0.309	0	1	BCAF	biogenic,in-vitro
O=C1CN=C(Nc2ccc(-n3ccnc3)cc2)N1	26271100	WHPHEZFXZWAIBT-UHFFFAOYSA-N	241.254	0.770	0	1	BCAF	
Cc1c(O)c(=O)ccn1[C@H]1CS[C@@H](CO)O1	27441420	NKJAPWNODJCMMP-BDAKNGLRSA-N	243.284	0.443	0	1	BCAF	
Nc1nc(N2CCN(Cc3ccco3)CC2)n[nH]1	27638769	BJUVFLQIYDOCNY-UHFFFAOYSA-N	248.290	0.302	0	1	BCAF	
CC(C)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	27741786	GKPNOMCWTSNSEE-NSHDSACASA-N	238.287	0.523	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@@H]1CCO[C@H]1C	103291936	PBPIOANNQZKCIL-YCZQLVKWSA-N	215.253	0.296	0	1	BCAF	
COc1cc(C(=O)CCO)cc2c1OCO2	200787086	NIQTXYHOBXGIAF-UHFFFAOYSA-N	224.212	0.989	0	1	BCAF	
Cc1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12	586890361	NUCZNWPQFBNRQS-WPRPVWTQSA-N	222.244	0.258	0	1	BCAF	
CO[C@@H]1C[C@H]2[C@H]([C@@H](OC)O1)[C@@](C)(O)C[C@H]2OC	2356386238	AFKZZDROSIVIDQ-ZSOJELSESA-N	246.303	0.754	0	1	BCAF	
C[C@@H]1OC(=O)CC[C@@H](O)CC=C[C@@H]1O	2356730334	YTPQADMIIIZGDS-CIUDSAMLSA-N	200.234	0.380	0	1	BCAF	
CCCOC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	100766045	NTZUGGMOGMTBFK-LURQLKTLSA-N	228.244	0.818	0	3	BCAF	
CC1(C)OC(=O)C[C@H]1c1nc2cnnc(O)c2[nH]1	586912302	VSXLIHKWJFKOAE-YFKPBYRVSA-N	248.242	0.868	0	1	BCAF	
COc1c(O)ccc2c1C(=O)[C@](C)(O)OC2	2356417351	YWFBTEHDLKFDCW-LLVKDONJSA-N	224.212	0.822	0	1	BCAF	
CCC[C@@H]1O[C@H](C)[C@](C)([C@@H](O)[C@@H](O)CO)O1	2356469295	HRHYAMADCQVJKC-NZHYYXIDSA-N	234.292	0.021	0	1	BCAF	
CC(C)C(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C	2356675530	ZCDAAJWACVZEQQ-DBIOUOCHSA-N	227.304	0.782	0	1	BCAF	
C[C@@H]1OC(=O)c2ccc(O)c(C(=O)O)c2[C@H]1O	2356737257	GRDZRGXHJIYWOU-IGJIYHIXSA-N	238.195	0.683	0	1	BCAF	
COc1ccc2c(c1)N(C)C(=O)[C@@]2(O)CC(C)=O	2356809892	ATYFEMXIDJHYMB-CYBMUJFWSA-N	249.266	0.838	0	1	BCAF	
C[C@]1(O)C[C@H]2C[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O	263591133	DCZRSTLRLDUBSX-OCHAIDQKSA-N	214.217	0.179	0	3	BCAF	
Cc1ccc(Cc2nn(C)c(=O)n2N)cc1	1650269	BRMWIDLRDKDPLF-UHFFFAOYSA-N	218.260	0.195	0	1	BCAF	
CN1CN(C)S(=O)(=O)c2cnccc21	13555638	JSICUZOPAYMKIL-UHFFFAOYSA-N	213.262	0.109	0	1	BCAF	
N[C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)O	40379681	VDRLEVBGTHZLMQ-IUCAKERBSA-N	241.218	0.481	0	1	BCAF	
CCCCCC1(C)[N+]([O-])=c2ccccc2=[N+]1[O-]	45254834	IAXZFNFKGOMTSE-UHFFFAOYSA-N	234.299	0.975	0	1	BCAF	
CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccncc1	45302427	YXOCDTACUVQZFA-SNVBAGLBSA-N	246.270	0.456	0	1	BCAF	
O[C@H](c1nc2ncc[nH]c-2n1)C1CCOCC1	586915644	GIWHPYUIUHWVAU-QMMMGPOBSA-N	234.259	0.765	0	1	BCAF	
Cc1[nH]c2cccc(F)c2c1C[C@H](N)C(N)=O	587636053	PJPNOBKBZQSTNI-VIFPVBQESA-N	235.262	0.971	0	1	BCAF	
O=C(NO)n1ncc2ccc(Cl)cc2c1=O	587652904	NMEJWTRJYFSVKZ-UHFFFAOYSA-N	239.618	0.997	0	1	BCAF	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@](C)(O)CC[C@H]12	2356413640	HEPIMNSIVYQQNN-PLAGJLMLSA-N	200.234	0.070	0	1	BCAF	
N[C@@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1	13756329	IFLWVSHRWAIVQF-ZYUZMQFOSA-N	235.239	0.513	0	1	BCAF	
CC(C)NC(=O)c1ccc(CNN)cc1	71789530	BMKGHLRYSVRTGW-UHFFFAOYSA-N	207.277	0.788	0	1	BCAF	
O=C1c2cccnc2C(=O)[C@@H]2SCCN[C@H]12	102026069	VMAGNVGODYEGIN-LDYMZIIASA-N	234.280	0.534	0	1	BCAF	
COC1=N[C@@](C)(Cl)CC=C1NC1=NCCN1	103274254	AQMRXKMJHQAHSM-SNVBAGLBSA-N	242.710	0.823	0	1	BCAF	
N[C@]1(c2nc3cnc(Cl)[nH]c-3n2)CCOC1	587246255	FGNXRAARJRFPCO-SECBINFHSA-N	239.666	0.532	0	1	BCAF	
O=c1c2c(nc(O)n1O)S[C@@H]1CCC[C@H]21	1857633101	HRMQTAAOXHNQAX-CRCLSJGQSA-N	226.257	0.928	0	1	BCAF	
C[C@@H]1O[C@H](OCCCCC(=O)O)[C@H](O)C[C@@H]1O	2356345449	RGLRYSHQCRBEIV-CKEKPRIKSA-N	248.275	0.115	0	1	BCAF	
Cc1ccc2c(c1O)C(=O)O[C@H](C)[C@]2(O)CO	2356537985	NFQNYKCPTRUPNO-JMCQJSRRSA-N	238.239	0.439	0	1	BCAF	
NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1	13366699	FGTZCVGIFPOOSE-SNVBAGLBSA-N	229.239	0.951	0	1	BCAF	
CN(CCO)CCC(=O)c1nccs1	45356071	QITBLYRHHDIWLO-UHFFFAOYSA-N	214.290	0.640	0	1	BCAF	
CN(C(=O)C1CC1)[C@@H]1[C@@H]2CN3CC[C@@H](O2)[C@H]13	103128963	FXYHMIWPEOUVQP-LMLFDSFASA-N	222.288	0.079	0	1	BCAF	
CC(=O)NCCCC[C@H](N)C(=O)N1CCCC1	196934579	IUYHTSIHYRNPTR-NSHDSACASA-N	241.335	0.243	0	1	BCAF	
Cc1cc(C)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1	586887000	DAWRUNBAUBSUDQ-GXSJLCMTSA-N	236.271	0.566	0	1	BCAF	
CC(=O)S[C@@]12CCC=C1C(=O)NC2=O	1772655115	HAVCWJHZTSHRIS-VIFPVBQESA-N	211.242	0.382	0	1	BCAF	
CCC(=O)[C@H](C)[C@H](O)C=C[C@@](C)(O)[C@@H](C)O	2356809640	ARSRADVFWDFHKN-LUTQBAROSA-N	230.304	0.651	0	1	BCAF	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC=C12	13416030	KBPUGNXNHVLBIY-NSHDSACASA-N	242.278	0.844	0	1	BCAF	
COc1cccc(N2C[C@H](C)NC(=O)N2)n1	13759103	NKNBJFAZVZMEBJ-ZETCQYMHSA-N	222.248	0.513	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@H](c2ccco2)CC1=O	34027962	IKTSRKOWAPDXDL-RKDXNWHRSA-N	236.271	0.859	0	1	BCAF	
NCCCCC(NC(=O)[C@@H]1CCCN1)=C(O)O	69487801	RXEUOUNFLYSHKR-QMMMGPOBSA-N	243.307	0.269	0	1	BCAF	endogenous,in-vitro
Cc1cc(N2C[C@@H]3C[C@@H]2CN3)nnc1Cl	101137843	LPMRSAKXONQJPJ-JGVFFNPUSA-N	224.695	0.989	0	1	BCAF	
N[C@H](Cc1ccccc1)[C@@H](O)P(=O)(O)O	103194158	IPVUODADXZPVCG-BDAKNGLRSA-N	231.188	0.053	0	1	BCAF	
CCC[C@@H]1OC[C@H](O)[C@H]([C@@](C)(O)[C@H](C)O)O1	2356423939	HFCHTYBDKYUYFD-DAWVFNFOSA-N	234.292	0.021	0	1	BCAF	
CO[C@]12C[C@]3(C)O[C@H]4O[C@@]3(O)C[C@H]1[C@H]4CO2	2356684140	KCAAGBCFVTYDEV-UPLHKLGHSA-N	228.244	0.219	0	1	BCAF	
Nc1ncc([S@@](=O)c2ncccn2)s1	26499706	YTYDLVCHNWUPHO-AWEZNQCLSA-N	226.286	0.682	0	1	BCAF	
COc1ccc(C(=O)C[C@H](O)C(=O)O)cc1	26733026	KGGBJTHSCVDSIK-JTQLQIEISA-N	224.212	0.714	0	1	BCAF	
O=C(O)C1=C[C@@H](C(C(=O)O)C(=O)O)CCC1	29223295	PJXWMTXYURMHJD-YFKPBYRVSA-N	228.200	0.583	0	1	BCAF	
N=CN[C@H](Cc1ccc(O)cc1)C(=O)O	69488540	FSEDODDRZPFDCM-SECBINFHSA-N	208.217	0.585	0	1	BCAF	endogenous,in-vitro
O=C(O)C1=C[C@H](O)CN(Cc2ccccc2)C1	96910946	ZUDPJRVJFMAKTQ-LBPRGKRZSA-N	233.267	0.874	0	1	BCAF	
CCS(=O)(=O)CCN1C=CN(C)/C1=C\N=O	209140635	DVNAWOTWGXXNEM-CMDGGOBGSA-N	245.304	0.705	0	1	BCAF	
COC(=O)C[C@H](C)Cc1nc2c[nH]c(=N)[nH]c-2n1	587784061	DPEHZIBPRIRQEM-ZCFIWIBFSA-N	249.274	0.459	0	1	BCAF	
CC(C)(O)[C@@H](O)COc1ccc(CCO)cc1	1857584898	DVQILWHZKPHYTH-LBPRGKRZSA-N	240.299	0.732	0	1	BCAF	
COc1ccc(C(=O)[C@H](C)C(=O)CO)cc1O	2356388135	SUCRLBSUKUROHH-SSDOTTSWSA-N	238.239	0.781	0	1	BCAF	
C[C@H](O)C=C[C@@]1(O)[C@]2(C)C[C@@H](O)C[C@]1(C)CO2	2356681181	KCLMUIFNZXEZFL-WJTVCTBASA-N	242.315	0.604	0	1	BCAF	
C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCNC1	40424191	JSGRLNJKTKDILH-ZDUSSCGKSA-N	244.298	0.913	0	1	BCAF	
CCCCCCSC[C@H]1N[C@H](O)[C@H](O)[C@@H]1O	72114457	UCMKAWHOZFFTMF-GWOFURMSSA-N	249.376	0.312	0	1	BCAF	
NC(=O)[C@H]1CCc2c(sc3ncnc(N)c23)C1	72126210	UWMCRKLQIMNHGN-YFKPBYRVSA-N	248.311	0.864	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@@H](N)[C@H](C)O)=C(O)O	100388260	IRSAEHXOPPXTPF-ACZMJKKPSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
Nc1nc(CCCNC(=O)c2ccc[nH]2)c[nH]1	116417161	QBTRWRPYIMOBSH-UHFFFAOYSA-N	233.275	0.683	0	1	BCAF	
O=S(=O)(Cc1noc2ccccc12)NO	169334996	FTJFJLKUVIRYCX-UHFFFAOYSA-N	228.229	0.636	0	1	BCAF	
Cc1ccc(NC(=O)[C@H]2CN(C)C(=O)C2=O)cc1	169344672	UQFUCJDFSFXNKQ-JTQLQIEISA-N	246.266	0.591	0	1	BCAF	
C[C@]1(O/C=C2\CCOC2=O)C=CC(=O)O1	6442075	MCKWNOIQEHHUHH-VQCYPWCPSA-N	210.185	0.663	0	1	BCAF	
CSCc1noc([C@H]2CN=CNC2)n1	13761769	CWNXCRZJZQAFDR-UHFFFAOYSA-N	212.278	0.648	0	1	BCAF	
CC(=O)S[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	27876616	LHSACYGUUZJMEW-XPUUQOCRSA-N	245.300	0.730	0	1	BCAF	
CCOC(=O)/C=C\n1nnnc1SC	49583016	RSYWRIWMINUNRB-PLNGDYQASA-N	214.250	0.429	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1	586894120	XUVGSQYEIVAGAF-IUCAKERBSA-N	242.662	0.603	0	1	BCAF	
Nc1nc(O)c2nc([C@H]3CC[C@@H](O)CC3)[nH]c2n1	586895976	DNEGDQFBNZPKOP-IZLXSQMJSA-N	249.274	0.659	0	1	BCAF	
CC(C)N1C(=O)CC[C@H]1C(=O)N1CCOCC1	218356	VSRQJVFPXJCRFZ-JTQLQIEISA-N	240.303	0.245	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2c(O)ncnc2[nH]1	586926897	QMZRNMXBLFXHME-IHWYPQMZSA-N	240.244	0.074	0	1	BCAF	
CC(C)CNC1CN(c2cc[nH]c(=N)n2)C1	1857615071	QUKXDJSUGCIRDP-UHFFFAOYSA-N	221.308	0.323	0	1	BCAF	
CNCCN1CC(NCc2cccc(F)c2)C1	1857628151	GJSRTOARMZMCJN-UHFFFAOYSA-N	237.322	0.819	0	1	BCAF	
N=C1NC[C@@H](Cc2ccc(O)cc2)C(=N)N1	13757830	MSWFGUWKPUQAJI-MRVPVSSYSA-N	218.260	0.656	0	1	BCAF	
COc1cc2c(cc1O)C(=O)C[C@@H](C(=O)O)O2	28470453	ZXVFVKVHSMECEA-JTQLQIEISA-N	238.195	0.819	0	1	BCAF	
Nc1ccccc1C(=O)SC[C@H](N)C(=O)O	58638350	BYVARANRNFXKPH-QMMMGPOBSA-N	240.284	0.554	0	1	BCAF	in-vitro
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O	136313538	OEHPDRUJDIEYEF-ZXZZCXTASA-N	235.239	0.268	0	1	BCAF	
Cc1cccc(N2N=C(C(=O)O)C(=O)CC2=O)c1	957741119	ASAUNRIUOIATLS-UHFFFAOYSA-N	246.222	0.741	0	1	BCAF	
CCC1=C(C)N[C@H]2C(=O)CCCN2C1=O	957743209	JILZQVGJGMIDFM-SNVBAGLBSA-N	208.261	0.791	0	1	BCAF	
O=S1(=O)N[C@@H]2c3ccccc3C[C@@H]2O1	13109225	RAKVELNBJSGEJZ-DTWKUNHWSA-N	211.242	0.517	0	3	BCAF	
C[C@H]1CCC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O	15962573	ZNKRNBMMTYREOQ-MTVMDMGHSA-N	246.303	0.165	0	3	BCAF	
C/C=C(\CO)C(CC(=O)O)CC(=O)O	15217519	FUMUSIMACHNZQF-QHHAFSJGSA-N	202.206	0.491	0	1	BCAF	endogenous,in-man
O=C(O)[C@H](CCC1CNC1)c1cnc[nH]1	26267726	UQXHMWXXCVCNPW-MRVPVSSYSA-N	209.249	0.578	0	1	BCAF	
CNC(=O)NC(=O)Cc1ccc2c(c1)OCO2	27517871	YFASCMCWBCRLFT-UHFFFAOYSA-N	236.227	0.413	0	1	BCAF	
COc1ccc2c(c1)[C@]1(O)CCN(C(C)=O)[C@H]1N2	95626167	VADOSKJWFKUPQF-CHWSQXEVSA-N	248.282	0.887	0	1	BCAF	in-man
CC[C@H](C)[C@@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	100387178	AMRJKKZGVMUTAE-RRKCRQDMSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CC[C@@H](O)[C@H](C)Oc1ccc2c(c1)B(O)OC2	195365605	GKOARHAQMVSIEY-QPUJVOFHSA-N	236.076	0.443	0	1	BCAF	
Oc1nc(O)c2ccc([C@@H]3CCCNC3)nc2n1	587554312	HYTYGICKAGPFJO-SSDOTTSWSA-N	246.270	0.903	0	1	BCAF	
C/C(N)=C\c1ccc2c(O)nc(O)nc2n1	587555821	SSTYPLJWAJLMEI-SNAWJCMRSA-N	218.216	0.756	0	1	BCAF	
C[C@@H]1OC[C@@H](C(=O)CCC(=O)O)C1=O	2356308681	OEOUITPKFZUTEX-WDSKDSINSA-N	200.190	0.024	0	1	BCAF	
C[C@H](O)[C@H]1OC(=O)c2c(O)ccc(C(=O)O)c21	2356739175	GYJYLNKUFQPNEA-AJAUBTJJSA-N	238.195	0.683	0	1	BCAF	
Cc1c(C)n(COCCO)c2ncnc(N)c12	1633045	FZFBXJAPMOVMEH-UHFFFAOYSA-N	236.275	0.597	0	1	BCAF	
NC1=N[C@H](Cc2ccccc2)CC(=O)N1	6817735	BCOIQAHGFQHDCM-SECBINFHSA-N	203.245	0.432	0	1	BCAF	
NN(CCC(=O)O)c1nc2ccccc2o1	29409982	PHIGJCQXRQPBRB-UHFFFAOYSA-N	221.216	0.983	0	1	BCAF	
C[C@H]1C[C@H](O)N(Cc2ccncc2)C(=S)N1	103201926	LCMYAOOBRFCNTN-WPRPVWTQSA-N	237.328	0.869	0	1	BCAF	
C/C(=C/[C@H](O)C(=O)O)[C@H]1CC(=O)OC1(C)C	238786310	XQALVQCXPIUNIE-VMMSMWDISA-N	228.244	0.720	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2ccnc(N)c2[nH]1	586902106	YJHXHYSZGWZCLN-QMMMGPOBSA-N	236.275	0.592	0	1	BCAF	
N[C@H](Cc1ccc(C[C@@H](N)N=O)cc1)N=O	957756718	KCQGNQKYQLEJAM-UWVGGRQHSA-N	222.248	0.874	0	1	BCAF	
CC1(C)[N+]([O-])=c2cc(Cl)c(Cl)cc2=[N+]1[O-]	45300361	LLUDRWXBOFCGAX-UHFFFAOYSA-N	247.081	0.721	0	1	BCAF	
O=C(O)CNc1ccccc1CP(=O)(O)O	53045209	OTWZGZBLGHZMGP-UHFFFAOYSA-N	245.171	0.861	0	1	BCAF	
N[C@H]1Cc2ccccc2C[C@H]1P(=O)(O)O	62154023	GVPWIQYBKYBWJG-VHSXEESVSA-N	227.200	0.659	0	1	BCAF	
CC(CO)(CO)NCc1nc2ccccc2[nH]1	103277860	ABXSYRUREXINDQ-UHFFFAOYSA-N	235.287	0.396	0	1	BCAF	
COC(=O)/C=C\COC[C@@H]1[C@H]2CCC(=O)[C@H]21	299816236	VLNKEZYMKJSLPJ-SASXRJDTSA-N	224.256	0.957	0	1	BCAF	
Cn1cc(-c2cc(C(=O)O)ccn2)nn1	473124142	WHNUAGDJIRFVOY-UHFFFAOYSA-N	204.189	0.575	0	1	BCAF	
CN(C)C(=O)Cc1ccc2c(O)nc(O)nc2n1	587369822	PINVSEPBLSCSJF-UHFFFAOYSA-N	248.242	0.067	0	1	BCAF	
CCOCCOCc1nc2c(N)ncnc2[nH]1	587778850	RACCRJQIFPJGIK-UHFFFAOYSA-N	237.263	0.488	0	1	BCAF	
CN1C(=S)NN/C1=C/c1csc(N)n1	958038253	KSVHSIMHVFCGRH-DJWKRKHSSA-N	227.318	0.348	0	1	BCAF	
CC[C@H](C)[C@@H](O)C1=C(C)[C@@H](O)OC1=O	14455200	VRTCJUXPNAIHPP-NGESMGFYSA-N	200.234	0.585	0	1	BCAF	
O=C1CC[C@]2(CO[C@@]3(CCC(=O)O3)CO2)O1	14765076	QMZLOTGXGVKFKV-NXEZZACHSA-N	228.200	0.100	0	1	BCAF	biogenic,in-vitro
CCCN1C=CC(C)=C2C(=O)N[C@H](N)N=C21	27421538	YWSKAQWSPONVPP-LLVKDONJSA-N	220.276	0.313	0	1	BCAF	
CC[C@@H](C)n1c(=O)[nH]c2cc(C)nn2c1=O	103213487	RQIQFYMKZROAMW-SSDOTTSWSA-N	222.248	0.464	0	1	BCAF	
COC(=O)[C@@H]1CCC(=O)N1c1ccncc1	216175584	QZUBANJUBNWATR-VIFPVBQESA-N	220.228	0.750	0	1	BCAF	
CC1(C)Cc2nc3c(cc2CO1)=NC(=O)N=3	2356825007	HAUQREIIXGYZTO-UHFFFAOYSA-N	217.228	0.306	0	1	BCAF	
CO[C@H](C(=O)O)C1=C(SC)N(C)CN1C	2356843716	NONHEYXDRHKLTD-ZETCQYMHSA-N	232.305	0.453	0	1	BCAF	
O=S1(=O)C[C@@H](O)c2ccc(O)cc2O1	96914366	XHZPEFRRQPBHBC-SSDOTTSWSA-N	216.214	0.148	0	1	BCAF	
Cc1cc2n(c(=O)c1)C[C@@H]1CNC[C@@H]2C1	101085498	BMELFMSHGRMUAH-UWVGGRQHSA-N	204.273	0.863	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CSC)CC1=O	114340864	ROVQPIFUAQOYIS-YUMQZZPRSA-N	230.333	0.462	0	1	BCAF	
C[C@@H](O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O)[C@@H]2O	195911852	OSIJBLWRVJSSLF-PNYOQAKHSA-N	242.315	0.460	0	1	BCAF	
CO[C@H]1O[C@H](C)C[C@]2([C@H](C)O)OC(=O)O[C@H]12	238755536	RVHKNUCXGMWYPR-IPOBJWQNSA-N	232.232	0.423	0	1	BCAF	
CC(C)(O)[C@@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1	2356857360	SHQPMLDXEVZSHP-IUCAKERBSA-N	240.255	0.562	0	1	BCAF	
COc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1	1750584	NOFPXZXTKXPRDN-UHFFFAOYSA-N	232.239	0.663	0	1	BCAF	
CCN1C[C@@]2(CN3CCC2CC3)OC1=O	13834392	KQUSRPOLKRCLQB-LLVKDONJSA-N	210.277	0.923	0	1	BCAF	
O=c1cccccc1N1CCN(CCCO)CC1	27982874	PWEJUIYMZHWWBG-UHFFFAOYSA-N	248.326	0.551	0	1	BCAF	
CCN1C(=O)OC[C@@H]1Cc1cn(C)cn1	28760306	GFVJAKKTPKAXSV-VIFPVBQESA-N	209.249	0.803	0	1	BCAF	
CC(=O)c1cc([C@@H]2OC[C@@H](O)[C@@H]2O)oc1C	28895738	SAMNDVCMVHHDJR-MIMYLULJSA-N	226.228	0.584	0	1	BCAF	
COCc1ncc2cnnc(SC)n12	29416994	BIMNCOYOXCAQEQ-UHFFFAOYSA-N	210.262	0.993	0	1	BCAF	
O=C(c1cnccn1)N1C[C@@H]2CNC[C@@H](C2)C1	103244616	GURUOSFBLASNSI-AOOOYVTPSA-N	232.287	0.158	0	1	BCAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O)O[C@H]2C)CC[C@@H]1O	238776171	RUVWFOPNZAGOAV-KUYXLPFXSA-N	246.303	0.775	0	1	BCAF	
COC(=O)Cc1cnc2nc(O)nc(O)c2c1	587560231	YKULKNDUFCYPTK-UHFFFAOYSA-N	235.199	0.152	0	1	BCAF	
CC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]2C(=O)N1	618011963	LLDPFZTZAKNNQW-AEJSXWLSSA-N	210.277	0.775	0	1	BCAF	
CO[C@@H](C(=O)O)C1=C(SC)N(C)CN1C	2356843715	NONHEYXDRHKLTD-SSDOTTSWSA-N	232.305	0.453	0	1	BCAF	
Cc1cc2[nH]c(=O)c(=O)n(CC(=O)O)c2cc1C	15211	KZFIZNJSPIBCFN-UHFFFAOYSA-N	248.238	0.391	0	1	BCAF	
CCCN1C=C(C)C=C2C(=O)N[C@@H](N)N=C21	27428525	AHWADGOGVAPUSM-NSHDSACASA-N	220.276	0.313	0	1	BCAF	
O[C@@H]1C=CC=C2Oc3ccccc3O[C@@]21O	59065238	IYMGVVSBFUUUDL-ZYHUDNBSSA-N	218.208	0.961	0	1	BCAF	in-vitro
C=C/C=C\C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O	64746711	NEXZFPQXALQHRJ-YVAZZEHLSA-N	213.277	0.788	0	1	BCAF	in-vitro
CC(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O	69487618	DZYVHTRXWXUNOS-JTQLQIEISA-N	236.271	0.978	0	1	BCAF	endogenous,in-vitro
O=C(C1CCCC1)N1C[C@@H]2CCNC[C@@H]21	96083162	NHYGAQHRJACXAR-QWRGUYRKSA-N	208.305	0.997	0	1	BCAF	
NCCNC(=O)c1cc2ccccc2[nH]c1=O	103269419	LUCIUQZPZMYKNI-UHFFFAOYSA-N	231.255	0.217	0	1	BCAF	
C/C=C\C1=C([C@@H](O)[C@@H](O)CC)COC1=O	238784540	OSXQNTNIPHVDFK-NFXDQBBPSA-N	212.245	0.548	0	1	BCAF	
OCCc1nc2cc3cn[nH]c3cc2[nH]1	586894359	AVMIYXBZNBEIKB-UHFFFAOYSA-N	202.217	0.974	0	1	BCAF	
CC(=O)NCc1ccc2c(O)nc(O)nc2n1	587553315	GLOQGZJSPAMTEH-UHFFFAOYSA-N	234.215	0.072	0	1	BCAF	
CC(C)n1c(O)nc(O)c1CC(=O)O	957965178	UBGBOQHVFBEHNO-UHFFFAOYSA-N	200.194	0.502	0	1	BCAF	
O=C1C[C@@H]2O[C@]3(CC[C@H](CCO)O3)C[C@H]2O1	2356325336	OFTGDDQXCKMIBF-PKIKSRDPSA-N	228.244	0.349	0	1	BCAF	
CN1C(=O)c2c(c(O)c3nccnc3c2O)C1=O	13612236	SCVLGTRIPGGNPV-UHFFFAOYSA-N	245.194	0.267	0	1	BCAF	
NC(=O)COc1ccc2c(c1)C[C@@H]1CNC[C@H]2C1	28474662	PBCHRHOZYJERLA-GXSJLCMTSA-N	246.310	0.800	0	1	BCAF	
C[C@@H](CCOC(=O)N(C)CCO)N(C)C	40935124	XYOJAHNPJDEZIR-VIFPVBQESA-N	218.297	0.387	0	1	BCAF	
CC(C)=CCC[C@@H](C(=O)O)[C@@H]1CNC(=N)N1	96915254	WVCALCYXKSQZFA-BDAKNGLRSA-N	225.292	0.930	0	1	BCAF	
Cc1ccccc1N1CCn2c1n[nH]c(=O)c2=O	101108519	FEUFIBGFJGPUKD-UHFFFAOYSA-N	244.254	0.392	0	1	BCAF	
CC(=O)O[C@@H]1C=C[C@@H](O)C=CC(=O)O[C@H](C)C1	2356327627	FOGLINAQDGTJSF-FBIMIBRVSA-N	240.255	0.727	0	1	BCAF	
CC[C@H](C)[C@H]1NC(=O)C(=Cc2c[nH]cn2)NC1=O	2356416998	NDEACPULNGPFLX-OIBJUYFYSA-N	248.286	0.411	0	1	BCAF	
C[C@@H]1CC[C@]2(C[C@H](O)[C@@H](CC(=O)O)O2)O1	2356616340	TZUFEMKJENBYIQ-JIOCBJNQSA-N	216.233	0.506	0	1	BCAF	
CN1C(=O)CO[C@@H]2CN(Cc3ccccn3)C[C@H]21	2356744738	GEDWVNBEFWMEHK-VXGBXAGGSA-N	247.298	0.123	0	1	BCAF	
O=c1[nH]c(Cl)c(-c2cccnc2)c(=O)[nH]1	14972773	ZQUCTGXWUUIFQF-UHFFFAOYSA-N	223.619	0.779	0	1	BCAF	
NCCCCN1CCCN(CCCCN)CC1	22938130	PHLWKPSLVBKLAC-UHFFFAOYSA-N	242.411	0.472	0	1	BCAF	
N[C@@H](CCC(=O)O)C(=O)N1CCCC1=C(O)O	69486867	QVARBQAIQPIFEP-LURJTMIESA-N	244.247	0.086	0	1	BCAF	endogenous,in-vitro
CN(C)C(=O)Cc1nc2cc3c(cc2[nH]1)OCO3	587196929	CWTBYOFYLCNARH-UHFFFAOYSA-N	247.254	0.922	0	1	BCAF	
CCNC(=O)CCc1nc2c(N)ccnc2[nH]1	587231402	WVDXVKXVDAAUCC-UHFFFAOYSA-N	233.275	0.609	0	1	BCAF	
O=C(O)/C=C/C=C/c1nc2c(O)nncc2[nH]1	587967725	IYXTZZVKBUPGIJ-ZPUQHVIOSA-N	232.199	0.713	0	1	BCAF	
CC(=O)O[C@H](C)C[C@H](O)[C@H]1C=CC(=O)O1	2356516012	ITCOWOVATIICJS-BWVDBABLSA-N	214.217	0.171	0	1	BCAF	
CC(=O)N1CC=C[C@@]1(C)C(=O)NCC1CC1	7992742	PZZZOEHAFRBCAO-LBPRGKRZSA-N	222.288	0.690	0	1	BCAF	
CCCN(CCC)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	28473410	XWDNYDMLSMQFJE-NNYUYHANSA-N	229.320	0.130	0	1	BCAF	
O=C(O)[C@H](Cc1ccccc1)NP(=O)(O)O	29337787	VAZDOLJKYLURLC-QMMMGPOBSA-N	245.171	0.365	0	1	BCAF	
CC[C@@H](C)[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	100387183	AMRJKKZGVMUTAE-QYNIQEEDSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
O=[n+]1[nH]c(N2CCOCC2)nc2ccccc21	377840003	BUOKVOKZCQVMAI-UHFFFAOYSA-N	233.251	0.314	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(OC)ncc2[nH]1	587236170	UBYXSUGOGKVXKJ-RNFRBKRXSA-N	246.270	0.816	0	1	BCAF	
COC(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc21	587559477	ITSVXZRHZALRSB-YFKPBYRVSA-N	247.210	0.249	0	1	BCAF	
Cc1ccccc1N1N=C(C(=O)O)C(=O)CC1=O	957741160	YGTNCQXNWPTVEQ-UHFFFAOYSA-N	246.222	0.741	0	1	BCAF	
CO[C@H](O)/C=C(\C)O[PH](O)(OC)OC	1144940053	ZORLPBUXCRYBTR-XPPMVYLVSA-N	228.181	0.567	0	1	BCAF	
C[C@]12C[C@]13C(=O)OCC3=C[C@]1(O)[C@@H](O)CC[C@@H]12	2356720878	MFKNNUJZDWQTMD-XUEURGHRSA-N	236.267	0.382	0	1	BCAF	
O=C1C=C2C[C@H]3[C@@H](O)C[C@]2(O1)[C@H]1CCCCN31	14695363	SVHWKXNNRMAUAN-MEWQQHAOSA-N	235.283	0.600	0	1	BCAF	
C[C@]12C(=O)N(n3cnnc3)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1	101055333	LAMGAFNICYTMLQ-KZFFXBSXSA-N	244.254	0.111	0	1	BCAF	
O=C1N[C@@H](c2ccc(O)cc2)C(=O)N2CCC[C@@H]12	238739104	YRAFZFCIBRUNBN-QWRGUYRKSA-N	246.266	0.554	0	1	BCAF	
CC(=O)N[C@H]1CCCN(C(=S)S)C1	299844638	MNKMFBQKGBVJMO-ZETCQYMHSA-N	218.347	0.802	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2cc(N)ncc2[nH]1	587124421	OJKGLHDOVMYJHH-RNHFCUEFSA-N	209.228	0.898	0	1	BCAF	
Nc1ncccc1Cc1nc2c(N)ncnc2[nH]1	587254275	QOZKKTSQWISYET-UHFFFAOYSA-N	241.258	0.503	0	1	BCAF	
CC(C)=C1NN(C(=O)NC(C)(C)C)C(=O)N1N	957698181	BSJRFZWFIZSJQQ-UHFFFAOYSA-N	241.295	0.862	0	1	BCAF	
O=C1NC(N2CCOCC2)=N/C1=C\c1ccco1	1649765	GIRLTLLUUVVRRH-NTMALXAHSA-N	247.254	0.439	0	1	BCAF	
NC(=O)c1ncccc1OC(=O)c1ccco1	40431094	XNXRWUGHCDRACC-UHFFFAOYSA-N	232.195	0.993	0	1	BCAF	
CC1=C[C@H](c2ccccc2)N[C@@H](NN)N1	101879588	YRZUEJBQVDVCOU-MNOVXSKESA-N	204.277	0.571	0	1	BCAF	
COC(=O)C1=CO[C@@H](OC)[C@H]2[C@@H]1CC(=O)[C@@H]2C	238780269	FMNHMHWTXQBGKO-XKJOSPHBSA-N	240.255	0.887	0	1	BCAF	
OCCc1nc2cc3c(cc2[nH]1)OCO3	586894865	WXPCMUJTXMHGQE-UHFFFAOYSA-N	206.201	0.826	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cnnc(O)c2[nH]1	586924572	CCJFZQOFARFQFN-NSCUHMNNSA-N	240.244	0.074	0	1	BCAF	
OC[C@H]1Cc2nc3nc(O)nc(O)c3cc21	587561827	WMBGXOZKWHGGAX-SCSAIBSYSA-N	219.200	0.068	0	1	BCAF	
CNC(=O)[C@@H]1Cn2c(cc3ccccc32)C(=O)N1	1772599998	DCTRVVQXQZYZRU-VIFPVBQESA-N	243.266	0.499	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@H]2C[C@@H]1O	2356442156	QGKZFNGVBYTSSI-BQHMLIOBSA-N	212.245	0.642	0	1	BCAF	
CN(C)c1nccc(-c2c[nH][nH]c2=O)n1	299850235	SGBHVZQSXDRVOD-UHFFFAOYSA-N	205.221	0.226	0	1	BCAF	
CN(C)C(=O)Cc1nc2cc(N)ncc2[nH]1	587196719	BAFHBKXYCWTLKR-UHFFFAOYSA-N	219.248	0.171	0	1	BCAF	
COC(=O)C1=C[C@H](C)C[C@@H]2CC[C@@H](O)[C@@]12O	2356442766	ORSSYGLEOAUGLC-CCCLYZFWSA-N	226.272	0.628	0	1	BCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@H](O)[C@@H]2O	2356793138	HBWGWYUAYZISMX-IMTBSYHQSA-N	240.211	0.087	0	1	BCAF	
O=C(CO)C[C@@H](Cc1ccccc1)C(=O)O	58631260	HHXVRTWUQBYAFG-SNVBAGLBSA-N	222.240	0.881	0	1	BCAF	in-vitro
Cc1c(F)ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12	586892674	UZOUKOJUCPOHJU-WPRPVWTQSA-N	240.234	0.397	0	1	BCAF	
COC(=O)[C@H](CCSC)[N@]1C[C@@H]1C(=O)OC	1857621958	ZIPXNNMYQJPRQH-RNSXUZJQSA-N	247.316	0.138	0	1	BCAF	
CC(=O)OCc1c(C)oc(CO)cc1=O	2356876319	ZJOQNLIZCPEDQF-UHFFFAOYSA-N	212.201	0.504	0	1	BCAF	
C[C@]1(C(=O)NCCO)CON=C1c1ccccc1	2500675	RXQGWAIDKPIKDK-ZDUSSCGKSA-N	248.282	0.536	0	1	BCAF	
CC1=[N+]([O-])[C@]2(O)CCCC[C@@]2(C)[N+]([O-])=C1C	3667824	XGWUMAMUFQMZKC-MNOVXSKESA-N	226.276	0.964	0	1	BCAF	
CC(C)CC(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	5706900	YVBVGQNSEZBESK-DGCLKSJQSA-N	239.315	0.951	0	1	BCAF	
NC1=NC[C@H](Cc2ccc(F)cc2)C(N)=N1	13757637	DNBQLUIAJYMPNG-QMMMGPOBSA-N	220.251	0.670	0	1	BCAF	
CCOC(=O)C(=O)C[C@@H](C)C(=O)OCC	14592709	PXFLJRAETMITAK-SSDOTTSWSA-N	216.233	0.708	0	1	BCAF	
CCOC(=O)Cc1nc(C(=O)OCC)c(N)[nH]1	45322702	XLYPKJYOJDAZFI-UHFFFAOYSA-N	241.247	0.274	0	1	BCAF	
Nc1n[nH]c2cc(C3CCNCC3)[nH]c(=O)c12	72113004	NDXIDHWITPSVNG-UHFFFAOYSA-N	233.275	0.300	0	1	BCAF	
CN1[C@H]2CC[C@@H]1C[C@]1(CC(CO)=NO1)C2	103040807	MTLBRADWMRBWRX-JGPRNRPPSA-N	210.277	0.750	0	1	BCAF	
C[C@@H](O)C=C[C@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2	2356534847	KENVUEOHDFOVNA-FOUMNBMASA-N	240.299	0.813	0	1	BCAF	
O=S1(=O)N[C@H]2c3ccccc3C[C@H]2O1	13109220	RAKVELNBJSGEJZ-BDAKNGLRSA-N	211.242	0.517	0	3	BCAF	
CCCC(=O)n1nc(O)n(C(C)(C)C)c1=O	1648827	YUQDBUAHIJJIOQ-UHFFFAOYSA-N	227.264	0.946	0	1	BCAF	
CCOC(=O)n1nc(O)n(-c2ccccc2)c1=O	1648828	UPLUTGKGPUCJTB-UHFFFAOYSA-N	249.226	0.744	0	1	BCAF	
CN1C(=O)[C@@H]2Nc3cccnc3[C@H]2N(C)C1=O	29135800	FISGPZSJKWVZJC-RKDXNWHRSA-N	232.243	0.441	0	1	BCAF	
C[C@@H](O)[C@H](N)C(=O)CCCCCC(=O)O	34528857	XXWZLCHMFVGCBH-XCBNKYQSSA-N	217.265	0.299	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1COC(C)(C)C1	103291977	KXZWGOQCPBGOQO-CYXIBPNKSA-N	229.280	0.686	0	1	BCAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1O	2356480806	RTPJTLADTXRGCF-AYDPQTPUSA-N	248.278	0.975	0	1	BCAF	
O=C1CSc2cc(CCO)cc(O)c2N1	2356791686	IWEKZEVSQBHYNG-UHFFFAOYSA-N	225.269	0.971	0	1	BCAF	
CCCS(=O)(=O)N1CCCN(C(C)=O)C1	45349378	IHHYYKCEKWGEIR-UHFFFAOYSA-N	234.321	0.238	0	1	BCAF	
OC[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21	587560094	AMBLWQPFIUHLAS-LURJTMIESA-N	247.254	0.848	0	1	BCAF	
CCCC=C1OC(=O)[C@@H]2[C@@H]1CC[C@@H](O)[C@H]2O	2356450997	QRVHUUNKDBVOOC-YJFSRANCSA-N	226.272	0.975	0	1	BCAF	
COC(=O)C(C)=CC=C[C@@](C)(O)[C@H](C)O	2356654053	VRPFJYGFBAJGLE-GXSJLCMTSA-N	214.261	0.794	0	1	BCAF	
CCCCNC(=O)OCCNC(=O)NC	3162400	RUILNTBSGCCSEH-UHFFFAOYSA-N	217.269	0.442	0	3	BCAF	
CC(C)N1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C	526474	YUUKQCUBWIBWJV-JGVFFNPUSA-N	226.280	0.412	0	1	BCAF	
NC1=NC[C@@H](Cc2cccc(O)c2)C(N)=N1	13757687	LZPWIAMCHOARHU-MRVPVSSYSA-N	218.260	0.236	0	1	BCAF	
COc1nsc([C@H]2CN3CC[C@H]2C3)n1	95554546	FNILSNTUQFNQFK-BQBZGAKWSA-N	211.290	0.966	0	1	BCAF	
N[C@H](CCC(=O)C1CC1)C[C@@H]1CCNC1=O	98208290	HBVSUDZBPRBVRU-VHSXEESVSA-N	224.304	0.599	0	1	BCAF	in-vitro
CSCC[C@H](N)C(=O)NC=C(O)O	100387588	BYWKBQCELLGCBT-YFKPBYRVSA-N	206.267	0.098	0	1	BCAF	endogenous,in-vitro
C[C@@]12C(=O)N(CCC(=O)O)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1	169295462	ZVAJFORRABLTFP-QKBQYUARSA-N	249.266	0.658	0	1	BCAF	
O=C1CC[C@@]2(C[C@H](O)C(=O)O2)c2cccc(O)c21	2356323835	FGBCTHWFZGPKDZ-GXFFZTMASA-N	248.234	0.872	0	1	BCAF	
CC=C1COC(=O)C2=C1OC(=O)C[C@@H]2OC	2356544678	YGMCLLBEQOVTOF-ZETCQYMHSA-N	224.212	0.706	0	1	BCAF	
C[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	85562780	WMPOZDRIYMQHEX-ZBAXXZLZSA-N	236.315	0.031	0	1	BCAF	
Cc1cc(O)oc2nnc(CC(=O)O)c1-2	100933923	IEIDRHWIBSGECV-UHFFFAOYSA-N	208.173	0.816	0	1	BCAF	
NCCOCc1nc2cc3nc(O)[nH]c3cc2[nH]1	587245967	ISQNQODXZJJHMW-UHFFFAOYSA-N	247.258	0.620	0	1	BCAF	
C[C@H](CCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O	2356345334	NZMXMOQNHSVRAJ-LSQHKTNHSA-N	248.275	0.113	0	1	BCAF	
Cc1ccc(C)c(C(=O)OC[C@@H](O)CO)c1O	2356803185	WUPQQSPWBWLPND-VIFPVBQESA-N	240.255	0.519	0	1	BCAF	
C[C@@H](O)CC[C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O	36386608	IIHKPFPJXRXZQS-PAUJSFGCSA-N	248.319	0.409	0	3	BCAF	
CCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021728	ZVMZNHYKVZOANX-OJOKCITNSA-N	209.245	0.559	0	1	BCAF	
C=C(O[C@@H]1C=C(C(=O)O)C=C2O[C@@H]21)C(=O)O	28002179	PVKRFHQZGCUVAE-HTRCEHHLSA-N	224.168	0.277	0	1	BCAF	
C=C(NC(=O)[C@@H](N)CC(C)C)P(=O)(O)O	95635696	SYMOEISBFNBXFQ-ZETCQYMHSA-N	236.208	0.125	0	1	BCAF	in-vitro
O=c1[nH]c(=O)n(CC2CC2)c2nc(Cl)[nH]c12	165919821	MRYQDAPYAMJCFC-UHFFFAOYSA-N	240.650	0.476	0	1	BCAF	
Cc1nccc2[nH]c(COCCN)nc12	587246660	UFFOMFWYMWLYDT-UHFFFAOYSA-N	206.249	0.742	0	1	BCAF	
OCC1(CNCC2CCCC2)C[C@@H](O)[C@H](O)C1	2356301536	KWMRFDVSMVGRLI-VXGBXAGGSA-N	243.347	0.261	0	1	BCAF	
Cc1cc2c(c(O)c1C)C(=O)C[C@H](O)[C@H]2O	2356466152	VRGDKEJODCLSBA-CABZTGNLSA-N	222.240	0.990	0	1	BCAF	
O=C(O)c1nn(Cc2ccccc2)nc1O	14980390	XNPUYGWQMFHYMH-UHFFFAOYSA-N	219.200	0.730	0	1	BCAF	
C[C@H](CO)N1CCN(c2cccccc2=O)CC1	27992590	PTAWEAVMAPVCPV-GFCCVEGCSA-N	248.326	0.550	0	1	BCAF	
CCCCS(=O)(=O)N[C@@H]1CCOC1=O	28388069	GSTUTQUVYFZLFS-SSDOTTSWSA-N	221.278	0.021	0	1	BCAF	
O=C1c2ccccc2C(=O)N1CCO[N+](=O)[O-]	34130252	ZRJKVZGEPHXMRJ-UHFFFAOYSA-N	236.183	0.491	0	1	BCAF	
NCCC(=O)NC[C@H](N)Cc1ccccc1	40828553	NLBBUNXLZBVJIF-LLVKDONJSA-N	221.304	0.021	0	1	BCAF	
O=C(NC[P@](=O)(O)CO)c1ccccc1	58574964	CRIMXWXVEFBYRB-UHFFFAOYSA-N	229.172	0.594	0	1	BCAF	
O=c1cc(CO)cc2n1C[C@H]1CNC[C@H]2C1	101044492	XEGIBXIZNONLNZ-NXEZZACHSA-N	220.272	0.047	0	1	BCAF	
C[C@]12C(=O)N(CCC(=O)O)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1	169295467	ZVAJFORRABLTFP-ISDYYCSASA-N	249.266	0.658	0	1	BCAF	
Cc1cc(F)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1	586889363	KVRYSDLAKCFVGP-SCZZXKLOSA-N	240.234	0.397	0	1	BCAF	
OCCc1nc2cnc(C(F)(F)F)[nH]c-2n1	586894491	IGCUZZZOZCDSGE-UHFFFAOYSA-N	232.165	0.858	0	1	BCAF	
Nc1ccnc2[nH]c([C@H]3CC[C@@H]3N)nc12	587246139	DQMWDWQPKHAWFG-WDSKDSINSA-N	203.249	0.745	0	1	BCAF	
COCC(=O)Cc1nc2c(N)ccnc2[nH]1	587562938	JQRXOESZKIFYDJ-UHFFFAOYSA-N	220.232	0.298	0	1	BCAF	
CCC(=O)N[C@@H](CSC)C(=O)OC	1857766039	POUOVVNJSWYGRT-LURJTMIESA-N	205.279	0.417	0	1	BCAF	
C=CC=C1CO[C@]2(OC)CC[C@H](O)[C@@H](O)[C@H]12	2356337277	WWUDJTFAAXAXAE-NNYUYHANSA-N	226.272	0.604	0	1	BCAF	
COC(=O)C1=C[C@H](C)C[C@@H]2CC[C@H](O)[C@@]12O	2356442767	ORSSYGLEOAUGLC-SZDPWXCGSA-N	226.272	0.628	0	1	BCAF	
Cn1c(=O)n(C[C@H]2CNCCO2)c2ccccc21	6072371	BIIVCNBUYOAYOC-SNVBAGLBSA-N	247.298	0.328	0	1	BCAF	
CCCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)OC	28341635	AWFIFANCIVATPW-BQBZGAKWSA-N	214.217	0.460	0	1	BCAF	
CN1C(=O)[C@@H]2[C@H](c3ncccc3N2C)N(C)C1=O	29135734	LFUCBZCFKRZWDB-UWVGGRQHSA-N	246.270	0.465	0	1	BCAF	
COC(=O)C1=C[C@H](O)CN(Cc2ccccn2)C1	96910937	TZUKBKZVHYDLPA-LBPRGKRZSA-N	248.282	0.358	0	1	BCAF	
CS[C@@]12CCCO[C@H](C(=O)N1C)N(C)C2=O	100965310	FZSFMHXUAYOSDU-PSASIEDQSA-N	244.316	0.113	0	1	BCAF	
CC(C)(O)[C@H](O)[C@@H](N)Cc1ccccc1	584905247	YCMFJEDEBDIJGE-WDEREUQCSA-N	209.289	0.688	0	1	BCAF	in-vitro
Cc1cncc2nc(C[C@H](O)CC(=O)O)[nH]c12	586892129	STCIDPGCDZWDBD-ZETCQYMHSA-N	235.243	0.644	0	1	BCAF	
CO[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1	587561390	PHWAODMBPUXZAQ-SSDOTTSWSA-N	247.254	0.940	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C(OC)[C@@H]1O)C(=O)O[C@H]2C	2356396479	MALLXYWJMJGPQU-MFDQJXRNSA-N	240.255	0.537	0	1	BCAF	
CCN1C(=O)OC2(CCN(C)CC2)C1=O	4323	JVCUVZJRDGGVJT-UHFFFAOYSA-N	212.249	0.450	0	1	BCAF	
CCNc1c2c(nc3ccnn13)CCNCC2	66111715	XEJGTSRXQHSTCR-UHFFFAOYSA-N	231.303	0.849	0	1	BCAF	
COc1ccc(/C=C2/NC(=S)NC2=O)cn1	474609968	YGZHADOZATUZPS-QPJJXVBHSA-N	235.268	0.435	0	1	BCAF	
Cc1cn2nc(N)nc2nc1OC(C)C	584905203	FTYINYVODPUDCY-UHFFFAOYSA-N	207.237	0.802	0	1	BCAF	in-vitro
Cc1cc(C[C@H](N)C(=O)O)cc(C(=O)O)c1	1857650815	JTTSRFMRGIBHGA-VIFPVBQESA-N	223.228	0.648	0	1	BCAF	
CC=C(CO)c1oc(=O)cc(OC)c1CO	2356344736	DGBMMVBFYMZWHX-UHFFFAOYSA-N	226.228	0.536	0	1	BCAF	
C[C@@H]1O[C@H](OCCCCC(=O)O)[C@H](O)C[C@H]1O	2356345452	RGLRYSHQCRBEIV-SJQPAMGKSA-N	248.275	0.115	0	1	BCAF	
CN1CC(=O)NC(=O)C12C1CC3CC(C1)CC2C3	72109844	IVAMREQWUJAYQD-UHFFFAOYSA-N	248.326	0.770	0	1	BCAF	
N[C@@H](CP(=O)(O)O)c1nc2cccnc2[nH]1	586920743	XAGFPZKCYQRPNU-YFKPBYRVSA-N	242.175	0.135	0	1	BCAF	
C=C(NC(C)=O)c1nc2ncc[nH]c-2n1	587202252	CMMPTANMTLFHDP-UHFFFAOYSA-N	203.205	0.411	0	1	BCAF	
N[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)C1COC1	587255383	GCXKAGQWPAIXMO-LLVKDONJSA-N	247.254	0.938	0	1	BCAF	
C[C@@H](O)[C@H](O)CCc1cccc(O)c1C=O	2356329302	AVCULLXNARTUHA-LDYMZIIASA-N	224.256	0.879	0	1	BCAF	
CN1C(=O)c2ccccc2[C@H](CC(N)=O)C1=O	13601385	DLJMOAMEQDXHHB-VIFPVBQESA-N	232.239	0.258	0	1	BCAF	
CS(=O)(=O)C1=CC[C@@H](C(=O)O)C=C1	26261214	PXLAXQODFKXPLH-LURJTMIESA-N	202.231	0.576	0	1	BCAF	
COc1nc(C[C@@H]2CCCO2)cc(=O)n1C	27521023	CBDMAEXODJLIMR-VIFPVBQESA-N	224.260	0.510	0	1	BCAF	
CN1C(=O)[C@@H]2[C@H](c3ccncc3N2C)N(C)C1=O	29135686	REAWCTOZHAQDRA-UWVGGRQHSA-N	246.270	0.465	0	1	BCAF	
O=C1COc2cc(NC3=NCCN3)ccc2N1	29388721	KIIACMKHSOGXAJ-UHFFFAOYSA-N	232.243	0.389	0	1	BCAF	
C=C(NC(C)=O)c1nc2cccc(C(N)=O)c2[nH]1	587203854	OVYSVVMKZSABDI-UHFFFAOYSA-N	244.254	0.769	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H]([C@H](C)O)C2	2356695687	QXXDPFSWPOEYTB-RCOVLWMOSA-N	238.239	0.869	0	1	BCAF	
Cc1nn(CCO)c(C)c1[C@H]1C=C[C@H](N)C1	2356850066	PNZSIYGCURZFIB-QWRGUYRKSA-N	221.304	0.863	0	1	BCAF	
CCN1CCC(CN2CCNC2=S)CC1	61936166	IGUJHFKYAQRQCL-UHFFFAOYSA-N	227.377	0.908	0	3	BCAF	
NS(=O)(=O)c1ccc2c(c1)C=CS2(=O)=O	26296	AHLFFQHMSPCBHJ-UHFFFAOYSA-N	245.281	0.092	0	1	BCAF	
Brc1nnn([C@H]2CN3CC[C@H]2C3)n1	3791733	MBQZCJVGJIXGKX-WDSKDSINSA-N	244.096	0.312	0	1	BCAF	
N[C@@H](Cc1ccccc1)[C@H](O)/C=C/C(=O)O	13559520	DZRJNQFWWIUBDI-FQLSZKSXSA-N	221.256	0.558	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21	13686277	ASHKGQSWULXZOV-VDDIYKPWSA-N	248.282	0.269	0	1	BCAF	
O=Cc1ccc(CO)n1[C@@H]1CC(O)=NC1=O	15217487	QKRKWPNZCIURPD-MRVPVSSYSA-N	222.200	0.221	0	1	BCAF	
CCOC(=O)N1C(=O)[C@H](CC)[C@H]1OCC(=O)O	27633209	OMUXCKSOEVJWBW-IMTBSYHQSA-N	245.231	0.439	0	1	BCAF	
C[C@H]1O[C@@H](n2cnc3c(N)nccc32)C[C@@H]1O	29215952	QNALDDKSDOJILC-BWVDBABLSA-N	234.259	0.682	0	1	BCAF	
O=C([C@H]1CCCN1)N1CCCC1=C(O)O	69487819	GTWJXHHHWDWQMK-SSDOTTSWSA-N	212.249	0.646	0	1	BCAF	endogenous,in-vitro
CC1(C)CN(CCO)C(=O)C(C)(C)N1Cl	71333033	SIXKMUTXKVBKPB-UHFFFAOYSA-N	234.727	0.834	0	1	BCAF	
C/C=C(/C(=O)O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	103167392	SEXZEPKPKXZKJS-CCERLFKGSA-N	235.239	0.926	0	1	BCAF	
O=c1cc(NCCOc2ccccc2)[nH]c(=O)[nH]1	1746409	SWALQHRHHIWTDM-UHFFFAOYSA-N	247.254	0.554	0	1	BCAF	
COc1ccc([P@](=O)(O)CC(=O)O)cc1	3626066	ZNKVKEWSMWAQTM-UHFFFAOYSA-N	230.156	0.676	0	1	BCAF	
COc1c(CO)c(/C=C/CO)oc(=O)c1C	13398450	IULDMOXKVBKTBV-ONEGZZNKSA-N	226.228	0.455	0	1	BCAF	
O=C(CCc1c[nH]cn1)NCCc1c[nH]cn1	14516348	JXMSGYYKVRNTSG-UHFFFAOYSA-N	233.275	0.424	0	1	BCAF	
CN(C)c1ccc2c(=O)[nH]c(N)nc2c1	89455651	MHSPFGZZHAHKHP-UHFFFAOYSA-N	204.233	0.571	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(F)c(F)c2[nH]1	586887581	FXVVGZOQNYNYGL-MUWHJKNJSA-N	244.197	0.228	0	1	BCAF	
CC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CC(C)(C)C	2356705075	SLZKLSIMWSBYPK-JXUBOQSCSA-N	220.309	0.276	0	1	BCAF	
CC(=O)N[C@@H]1CC[C@H]2[C@H](OC(C)=O)CCN2C1	896069	UQNSGOYQGBXKSN-GRYCIOLGSA-N	240.303	0.291	0	1	BCAF	biogenic
CN1C(=O)c2ccc(F)cc2[C@@]12CC(=O)NC2=O	13651397	IEQUZAZJWZNJOM-GFCCVEGCSA-N	248.213	0.153	0	1	BCAF	
CC(C)N1CCN(C(C)C)[C@@H](C2=NCCN2)C1	58482474	UBLHYKNVKKEDSV-GFCCVEGCSA-N	238.379	0.791	0	1	BCAF	
COc1ccc2nc(C(=O)NCC(=O)O)[nH]c2c1	66113611	BDMNOZPSEFOSLQ-UHFFFAOYSA-N	249.226	0.386	0	1	BCAF	
N=CN[C@@H](Cc1ccc(O)cc1)C(=O)O	69488544	FSEDODDRZPFDCM-VIFPVBQESA-N	208.217	0.585	0	1	BCAF	endogenous,in-vitro
COc1ccc(-n2cnc(OCC(=O)O)n2)cc1	101046620	ISHZFQZZAIVEBA-UHFFFAOYSA-N	249.226	0.739	0	1	BCAF	
COC(=O)C1=C[C@@H]2O[C@]1(C)C1(CC1)C2=O	102940282	WPIVZURZDRJALN-XVKPBYJWSA-N	208.213	0.606	0	1	BCAF	
N[C@H](CNC1CCCCCC1)P(=O)(O)O	653871699	PTRBOGHDUIAFRB-VIFPVBQESA-N	236.252	0.761	0	1	BCAF	
CC[C@H](O)[C@]1(C)C=C(CC(C)=O)C(=O)N1	2356702416	CEEWYMUGZHCIKV-ONGXEEELSA-N	211.261	0.551	0	1	BCAF	
CN1C(=O)CO[C@@H]2CN(Cc3ccccn3)C[C@@H]21	2356744737	GEDWVNBEFWMEHK-NWDGAFQWSA-N	247.298	0.123	0	1	BCAF	
CCCc1nn2c(O)cc(=O)nc2s1	100640229	PXRBFKIRMBCEIL-UHFFFAOYSA-N	211.246	0.809	0	3	BCAF	
CCOC(=O)[C@@H]1C(=O)Oc2ccccc2C1=O	2497006	ATTCXCFCKRUYMX-SECBINFHSA-N	234.207	0.968	0	1	BCAF	
CC[C@@H](C)CC[C@H](O)[C@H]1C(=O)OC[C@H]1CO	5922139	LOMGRMLVVBQVNJ-ZNSHCXBVSA-N	230.304	0.955	0	1	BCAF	in-vitro
O=c1[nH]cnc2c1ncn2C[C@@H]1CCC[C@@H]1CO	26144582	VUTZTYWHHOKOPI-DTWKUNHWSA-N	248.286	0.528	0	1	BCAF	
CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1	263620372	DSEPZXYWTJIYER-FSPLSTOPSA-N	212.274	0.798	0	1	BCAF	in-vitro
N=c1[nH]c2nc([C@H]3CCOC3)nc-2c(Cl)[nH]1	586910861	CDEIAHZOBZNJDB-BYPYZUCNSA-N	239.666	0.874	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccnc(OC)c2[nH]1	587235014	KOOZQKXIDIJURR-NKWVEPMBSA-N	246.270	0.816	0	1	BCAF	
CCC/C=C/C[C@@H](NCC(=O)O)C(=O)O	1561528213	NHTJQMRHLKEXAJ-WTSVBCDHSA-N	215.249	0.860	0	1	BCAF	
CC(=O)Nc1cccc2c1C(=O)C(=O)NC2=O	13683191	UUOFVKZXCNHWQA-UHFFFAOYSA-N	232.195	0.098	0	1	BCAF	
CC/C=C1/N=C2C(=O)N(C)C(=O)N=C2N(C)N1	13831563	YNVGDSXGLRHSNP-WAYWQWQTSA-N	235.247	0.119	0	1	BCAF	
O=C(O)Cc1c(C(=O)O)[nH]c2ccccc2c1=O	27901441	VVGZKEZZXQSMDR-UHFFFAOYSA-N	247.206	0.853	0	1	BCAF	
C/C(=C\Cn1cnc(C(=O)O)n1)CCC(=O)O	27996330	QVGSUGYDNUCFPA-QPJJXVBHSA-N	239.231	0.787	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2C=C[C@@H](S2)[C@H]1C(=O)OC	27306989	XCYJCLXYWBLXAD-KVFPUHGPSA-N	228.269	0.619	0	1	BCAF	
COc1cccc2c1O[C@H](C1=NCCN1)CO2	27895994	KTUZKFVOBDSBCG-JTQLQIEISA-N	234.255	0.837	0	1	BCAF	
C/C=C/[C@@H]1O[C@H]2[C@H](C[C@H]1O)C(=O)O[C@@H]2C	238769624	QGKZFNGVBYTSSI-QSGCAMEDSA-N	212.245	0.642	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccnc(OC)c2[nH]1	587235017	KOOZQKXIDIJURR-RQJHMYQMSA-N	246.270	0.816	0	1	BCAF	
CC(C)[C@@H](C(=O)O)N1NC2=COCCN2C1=O	957743223	KVVZNPWKWUFKMO-QMMMGPOBSA-N	241.247	0.167	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@H](C)[C@H](O)C[C@@H](O)[C@]1(C)CO	2356540091	LSSSDBQTAUBGLM-LSUSWQKBSA-N	244.331	0.300	0	1	BCAF	
C[C@H](O)[C@H](O)C=Cc1cccc(O)c1C=O	2356687753	ZZWHWGZFHPVYFV-GZMMTYOYSA-N	222.240	0.960	0	1	BCAF	
O=C(O)C[C@@H]1OC(=O)c2c(O)cc(O)cc21	13460070	YIQRZXRYUUYARN-ZETCQYMHSA-N	224.168	0.784	0	1	BCAF	
CC(=O)NCCc1cnc2nc(O)nc(O)c2c1	587555741	RMULTYFZDITUAM-UHFFFAOYSA-N	248.242	0.115	0	1	BCAF	
CO[C@@H]1O[C@H]([C@H](C)O)[C@H]2OC(C)(C)O[C@@H]12	1611090	GSNRIRGBWBCNKC-XDQCBXAXSA-N	218.249	0.259	0	1	BCAF	
CNc1ccc(N)cc1C(=O)N1CCC[C@H]1CO	5543963	LPDGLYDQXBTKFD-JTQLQIEISA-N	249.314	0.907	0	1	BCAF	
C[C@@H](O)[C@@H](O)C[C@@H]1OC(=O)c2c(O)cccc21	14917040	OZCHPBNVKNAWHM-UASFKTIASA-N	238.239	0.736	0	1	BCAF	
Cn1cccc1-c1nc2nonc2nc1O	26838604	DTRKZPJMKRUCNP-UHFFFAOYSA-N	217.188	0.724	0	1	BCAF	
Nc1nc2c(c(=O)[nH]1)[S@@H](O)C=CN2	169713633	FHQGCOJMKDKKOM-UHFFFAOYSA-N	200.223	0.082	0	1	BCAF	
CC(C)[C@@](C)(O)c1nc2c(O)nc(N)nc2[nH]1	586885893	DJBZZQOSIQJZSB-SNVBAGLBSA-N	237.263	0.504	0	1	BCAF	
CC(C)[C@](C)(O)c1nc2c(O)ncnc2[nH]1	586889335	MPMCHSYEXOXTFI-JTQLQIEISA-N	222.248	0.922	0	1	BCAF	
Nc1nc(O)c2nc(CCOCC3CC3)[nH]c2n1	587783298	MUDQJYCZNSWFQV-UHFFFAOYSA-N	249.274	0.610	0	1	BCAF	
Cc1ccnc2c1CCN[C@]21CCN(C)C(=O)C1	963073679	XRQXIBXTUQYLDK-AWEZNQCLSA-N	245.326	0.983	0	1	BCAF	
O=C(CC(=O)c1nnn[nH]1)c1ccccc1	103139908	SNKHSWJIQRVAJX-UHFFFAOYSA-N	216.200	0.655	0	1	BCAF	
CC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](F)[C@@H]1O	148932218	YZPPDCIIXVTPFY-FMDGEEDCSA-N	234.296	0.511	0	1	BCAF	
Nc1cc2nc(C3(O)CCOCC3)[nH]c2cn1	586913827	QAKMVPZMBXJYDN-UHFFFAOYSA-N	234.259	0.538	0	1	BCAF	
CC(C)[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)N(C)C	587199157	XSYNEMMPRGITRB-QMMMGPOBSA-N	234.307	0.976	0	1	BCAF	
CN(C[C@H](N)N=O)C(=O)OC(C)(C)C	957675215	XIRWNIBPEUEYNR-ZCFIWIBFSA-N	203.242	0.905	0	1	BCAF	
C=CC(=O)NCCn1ccc(=O)c(O)c1C	13651598	KTNWAVIGQMOHAH-UHFFFAOYSA-N	222.244	0.165	0	1	BCAF	
O=S1(=O)NCN(CCF)c2ccc(F)cc21	45373746	NVCXTOZCYARIAF-UHFFFAOYSA-N	248.254	0.851	0	1	BCAF	
CCCCN=c1[nH]c(=N)[nH]c(C)c1CCCN	1857575146	OBLMWECWQHGHBR-UHFFFAOYSA-N	237.351	0.723	0	1	BCAF	
CCCC[C@@]1(O)OC(=O)C2=C1CC[C@@H](O)[C@@H]2O	13380591	ZZFPYEQIYOWDGH-UBHAPETDSA-N	242.271	0.234	0	1	BCAF	biogenic,in-vitro
COc1ccc2c(c1)O[C@@H](C1=NCCN1)CO2	27900281	MLQFGSJKIXCFMZ-LLVKDONJSA-N	234.255	0.837	0	1	BCAF	
C[C@H](NC[C@@H](N)Cc1ccccc1)C(=O)O	95588335	RCHLGSUKIQQLHI-ONGXEEELSA-N	222.288	0.619	0	1	BCAF	
O=C(c1ccc(Cl)nc1)N1C[C@@H]2C[C@@H]1CN2	100068401	QRXLENOESNQKNV-DTWKUNHWSA-N	237.690	0.921	0	1	BCAF	
Oc1nc(O)c2ccc(-c3ccncn3)nc2n1	587555891	SANXJANDESWNSR-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
CCS[C@H]1CCN2C(=O)C(C)(C)NC(=O)[C@H]12	3839602	ZIELFYCJCHJFHF-YUMQZZPRSA-N	242.344	0.617	0	1	BCAF	biogenic
N[C@H](C(=O)O)[C@H]1[C@@H](C(=O)O)[C@H]1c1ccccc1	13756325	IFLWVSHRWAIVQF-JXUBOQSCSA-N	235.239	0.513	0	1	BCAF	
O=C(O)CC[C@@H]1C(=O)NC(=O)c2cccn21	13781488	FWCGFZPCMXIJLO-SSDOTTSWSA-N	222.200	0.164	0	1	BCAF	
Nc1nccc2c1ncn2[C@@H](CO)CCCO	27524361	OZHFDRYCUYADRI-MRVPVSSYSA-N	236.275	0.319	0	1	BCAF	
NC(=O)c1ccc2nc3c(c(=O)n2c1)SCC3	27561600	QXBZDUODSQBQQE-UHFFFAOYSA-N	247.279	0.442	0	1	BCAF	
CCN(CC(=O)O)C(=O)[C@@H]1CCC[C@@H]1C(=O)O	27842471	BRZINYFFEHACFG-SFYZADRCSA-N	243.259	0.420	0	1	BCAF	
CCO[C@H](c1ccc(O)c(OC)c1)[C@H](O)CO	28635749	AAOACSSPCZAJCZ-ZYHUDNBSSA-N	242.271	0.832	0	1	BCAF	
CCc1nc(C)c2cnn(CC)c(=O)n12	29461965	QMYCANDOCDNUMG-UHFFFAOYSA-N	206.249	0.782	0	1	BCAF	
O=C1[C@H]2C[C@@H](CN2)N1c1ccc(Cl)nc1	100068419	TVCNOQBUBFLZMX-JGVFFNPUSA-N	223.663	0.812	0	1	BCAF	
Oc1nc2nc3n(c(O)c-2n1)CCS3	100771658	OYRPSPLYSQSVSW-UHFFFAOYSA-N	210.218	0.295	0	1	BCAF	
Cc1cc2ncc(=O)n(C[C@H](O)CO)c2cc1C	140789071	PAFYWOXRWDORMF-JTQLQIEISA-N	248.282	0.367	0	1	BCAF	
COC(=O)[C@]12[C@@H](C)C=C[C@H]3O[C@](C)(O[C@H]31)[C@@H]2O	142198149	CMKNRAGJXTXODZ-UEIKMCHMSA-N	240.255	0.226	0	1	BCAF	
NC(=O)c1cccc2nc([C@H]3CC[C@@H]3N)[nH]c12	587246826	OYTOYIXITIVJBY-XPUUQOCRSA-N	230.271	0.867	0	1	BCAF	
CCc1cc2c(O)nc(O)nc2nc1C(=O)O	587561225	FWIFFDAMDGDLNU-UHFFFAOYSA-N	235.199	0.697	0	1	BCAF	
O=C(O)/C=C/c1cc(CO)ccc1CO	29057116	VZNOANOBLUQMFL-ONEGZZNKSA-N	208.213	0.769	0	1	BCAF	
COC(=O)[C@H]1C[C@@H]2N[C@H]1CC[C@@H]2OC(C)=O	95554192	OQEZCRILFQEXNM-XKNYDFJKSA-N	227.260	0.232	0	1	BCAF	
CCC[C@H]1OC(=O)[C@H](O)CC/C=C\[C@H](O)[C@@H]1O	169368798	KQJGPGHQDDZVHJ-CJXQFTKGSA-N	244.287	0.131	0	1	BCAF	
Nc1ccnc2[nH]c([C@@H]3CSCC(=O)N3)nc12	587043992	XBQBYFNSOUGXAA-LURJTMIESA-N	249.299	0.444	0	1	BCAF	
CN(C)C(=O)c1ccc2c(O)nc(O)nc2n1	587369664	MZFIDULWFDZRAO-UHFFFAOYSA-N	234.215	0.138	0	1	BCAF	
O=C1OC[C@H]2CCCC[C@@H](CO)ON12	61943189	CGKUNBMKMJIMRW-SFYZADRCSA-N	201.222	0.674	0	3	BCAF	
COC(=O)C[C@]1(O)C(=O)Nc2ccc(O)cc21	13460056	YPPHXVJCTQPTBV-LLVKDONJSA-N	237.211	0.095	0	1	BCAF	endogenous,in-man
COC(=O)[C@H](O)Cc1ccc(C(=O)O)cc1O	14765979	BNHYSUNYEYGEFH-SECBINFHSA-N	240.211	0.167	0	1	BCAF	
COCCOC[C@@H](C)COC[C@H](C)N	58632447	ZLTQYKCRSAAZMB-ZJUUUORDSA-N	205.298	0.649	0	1	BCAF	in-vitro
CC1(C)OC(=O)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1	586906148	CEEOHMQYAGWHIQ-YFKPBYRVSA-N	247.258	0.526	0	1	BCAF	
Nc1cc2nc([C@H](N)C3COC3)[nH]c2cc1N	587255949	WALWAXILVMASCK-SNVBAGLBSA-N	233.275	0.374	0	1	BCAF	
C[C@@H]1C(=O)Cc2cc3c(O)nc(O)nc3nc21	587561248	GKBSWBQNBQMHFT-SCSAIBSYSA-N	231.211	0.665	0	1	BCAF	
CN1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1	2356287919	RZKZLUGRYPGMEX-LBPRGKRZSA-N	246.314	0.633	0	1	BCAF	
O=C(O)C=Cc1ccc(OS(=O)(=O)O)cc1	2356638739	OYDCCWNLILCHDJ-UHFFFAOYSA-N	244.224	0.966	0	1	BCAF	
NC1=N[C@@H](Cc2ccccc2)CC(=O)N1	6817736	BCOIQAHGFQHDCM-VIFPVBQESA-N	203.245	0.432	0	1	BCAF	
CC[C@@H]1NS(=O)(=O)c2cnccc2N1C	13555633	IRKRZZQQHAXITC-SECBINFHSA-N	227.289	0.546	0	1	BCAF	
O=C(O)[C@H](C[C@H]1CCNC1)c1cnc[nH]1	26249092	INVOTOQAZAYERD-HTQZYQBOSA-N	209.249	0.578	0	1	BCAF	
CC(=O)N1CCC[C@H]1c1cccc(C(N)=O)n1	72187515	VQKUABFLJOCPLD-NSHDSACASA-N	233.271	0.864	0	1	BCAF	
COc1cnc(N)nc1OCC(C)(C)CO	653741261	WWEUKGWJCJDQOC-UHFFFAOYSA-N	227.264	0.465	0	1	BCAF	
O=C(/C=C/c1ccccc1)N[C@@H]1CC(=O)NC1=O	1857581187	NSEUGMATEWSNTO-VQCYPWCPSA-N	244.250	0.231	0	1	BCAF	
O[C@]12N[C@@H](c3ccccc3)CN1CCS2	1857582897	JBYSGMHTZLJSKQ-MNOVXSKESA-N	222.313	0.983	0	1	BCAF	
O=NC1=C2NON=C2CC2(C1)OCCO2	104031451	YYVRSADJOUZMAU-UHFFFAOYSA-N	211.177	0.392	0	3	BCAF	
CCOC(=O)[C@H]1C(=O)Oc2ccccc2C1=O	2497008	ATTCXCFCKRUYMX-VIFPVBQESA-N	234.207	0.968	0	1	BCAF	
O=c1[nH]c(N2CCCC2)c(Cl)c(=O)[nH]1	14972670	IGXJZOOBQTVQDS-UHFFFAOYSA-N	215.640	0.317	0	1	BCAF	
C[C@@H]1NC(=O)N[C@@H]2Cc3ccccc3CN2C1=O	40766948	XWCIZSAKULYVKW-KWQFWETISA-N	245.282	0.599	0	1	BCAF	
C=CC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1	114096755	XVTZQJRVBKEYAB-BDAKNGLRSA-N	210.277	0.675	0	1	BCAF	
Cc1cccc(CNc2cc(=O)[nH]c(=O)[nH]2)c1	169343219	GWAZIFHGTWWXCM-UHFFFAOYSA-N	231.255	0.984	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1CC(=O)O	587561758	VPQBJNUYMDSAEV-UHFFFAOYSA-N	235.199	0.372	0	1	BCAF	
CO[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587562143	ZQJVNCIOUFZCLJ-ZCFIWIBFSA-N	219.200	0.680	0	1	BCAF	
COc1cc2c(c(O)c1CO)C(=O)OC[C@@H]2O	2356786778	BBMBHHACIBLLTO-ZETCQYMHSA-N	240.211	0.097	0	1	BCAF	
Nc1ncnc2c1ncn2Cc1ccc(O)cn1	14638245	YPADSUHHVCZCNM-UHFFFAOYSA-N	242.242	0.557	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@H]1CCC[C@H]1CO	26157615	XKKKDGVKVHEOQI-BDAKNGLRSA-N	247.302	0.817	0	1	BCAF	
N=C(N)N1C[C@H]2[C@H]3C=C[C@H]([C@H]2C1)[C@@H]1C[C@@H]31	261089894	DJFDUCUZYFGEFE-LSGFFFPISA-N	203.289	0.880	0	1	BCAF	
N=c1[nH]cc2nc(C3CC4(COC4)C3)nc-2[nH]1	586915240	JWNDTVJPBKXOKB-UHFFFAOYSA-N	231.259	0.611	0	1	BCAF	
N=C(N)c1ccc2nc(COCCN)[nH]c2c1	587246966	ZYUJZTBNEHTQAD-UHFFFAOYSA-N	233.275	0.322	0	1	BCAF	
Oc1nc(O)c2ccc([C@H]3CCCN3)nc2n1	587555069	MVBYKBRRZSQSOC-SSDOTTSWSA-N	232.243	0.861	0	1	BCAF	
NC(=O)c1c(N)[nH]c(Cc2ccccc2)c1O	957942123	VRMOGTSWQHQCMR-UHFFFAOYSA-N	231.255	0.992	0	1	BCAF	
CO[C@@H]1C[C@@H]2[C@H](OC)C[C@](C)(O)[C@@H]2[C@@H](OC)O1	2356386237	AFKZZDROSIVIDQ-HAVMIZHYSA-N	246.303	0.754	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@H]2C[C@H]1O	2356442158	QGKZFNGVBYTSSI-GENCIFFESA-N	212.245	0.642	0	1	BCAF	
CC(=CC[C@]12C=C(CO)C[C@@H]1OC2=O)CO	2356597130	VGNVWIDTLMLHBU-JQWIXIFHSA-N	224.256	0.549	0	1	BCAF	
COC(=O)[C@@H](C)n1c(C=O)ccc1CO	2356720669	GDPVGSOBUOFHQM-SSDOTTSWSA-N	211.217	0.527	0	1	BCAF	
O=CNc1ccccc1C(=O)Nc1nnn[nH]1	26472531	MCOJOKVPKGIYCE-UHFFFAOYSA-N	232.203	0.020	0	1	BCAF	
COC(=O)C1=C[C@H](O)CN(Cc2cccnc2)C1	96910939	CXJRNKMVOAGCRL-LBPRGKRZSA-N	248.282	0.358	0	1	BCAF	
CCO/C(O)=C(/C(C)=N)[C@@H]1CC(=O)NC1=O	103055745	FVDPRFBYEPTAKA-HRGTVOJKSA-N	226.232	0.495	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2cnccc2[nH]1	586889322	KNDNOOVPLNFLPQ-LURJTMIESA-N	221.216	0.336	0	1	BCAF	
Oc1nc(O)c2ccc(-c3ccnnc3)nc2n1	587554851	KOJXWOMZPWKXGV-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
CCOC(=O)Cc1nc2cnncc2[nH]1	587777508	OBXCSJUCYJENJD-UHFFFAOYSA-N	206.205	0.459	0	1	BCAF	
c1cnc2nnn(C3CCNCC3)c2c1	206495270	HAJHRDFYWAWTAY-UHFFFAOYSA-N	203.249	0.751	0	3	BCAF	
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1	13557249	FMPWSCRNEYTIKH-HTRCEHHLSA-N	240.225	0.120	0	1	BCAF	
COc1c(C)cc(C=O)c2c1C(=O)O[C@@H]2O	15043108	UYXKUSPCILKTKF-JTQLQIEISA-N	222.196	0.977	0	1	BCAF	
COC(/C=C/CO)=C/C(=O)N1C(=O)C=C[C@@H]1C	71281060	VHHVNQCXHWHJGF-VVQVOPMGSA-N	237.255	0.379	0	1	BCAF	
C=C(NC(C)=O)C(=O)NCc1ccccc1OC	103217324	PYIUYXOOFHQOQW-UHFFFAOYSA-N	248.282	0.961	0	1	BCAF	
CC(C)=CC(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12	238754832	LBTHKJFPFBXYHC-GMXVVIOVSA-N	239.315	0.951	0	1	BCAF	
CC(C)(Cl)c1nc2c(O)nc(N)nc2[nH]1	587008294	NGDOGZUNAIKWJE-UHFFFAOYSA-N	227.655	1.115	0	1	BCAF	
CCC(=O)[C@@H](O)c1c(OC)cc(=O)oc1C	2356723920	XFUASGOQVURFSC-LLVKDONJSA-N	226.228	0.969	0	1	BCAF	
O=C1c2ccccc2[C@@H]2C[C@H](O)[C@H](O)CCN12	61959026	LWTPUEUGMKENFV-TUAOUCFPSA-N	233.267	0.699	0	3	BCAF	
O=C1C=C[C@H]2O[C@H](c3ccccc3)[C@H](O)[C@@H]2O1	6575644	ZKIRVBNLJKGIEM-GWNIPJSYSA-N	232.235	0.969	0	1	BCAF	
Cc1cc2c(nc(-n3nccn3)n2C)c(N)n1	13674878	HQJPRTMRYHJULG-UHFFFAOYSA-N	229.247	0.440	0	1	BCAF	
O=C(O)[C@@H](Cc1ccccc1)OP(=O)(O)O	29390254	KYDCJVVMRIDYML-MRVPVSSYSA-N	246.155	0.792	0	1	BCAF	
CSN1C(=O)[C@H]([C@@H](C)O)[C@H]1SC(C)=O	95594579	JNHSSIHRWRCTCH-GZDOIFTASA-N	235.330	0.709	0	1	BCAF	
O=C([C@@H]1C[C@@H]1F)N1C[C@@H]2CNC[C@H](C2)C1	101688918	FAEVMLINNNVLLK-QEYWKRMJSA-N	212.268	0.412	0	1	BCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@@H]1C	138742892	SPKNARKFCOPTSY-KUBHLMPHSA-N	212.201	0.187	0	1	BCAF	in-man
CC1(C)OB(O)c2c(CCC(=O)O)cccc21	195352052	QVZSIIYQZSGTAI-UHFFFAOYSA-N	234.060	0.657	0	1	BCAF	
Nc1ncc(Cl)nc1-c1nc2ncc[nH]c-2n1	587086090	DIIIMUYJHYLEDF-UHFFFAOYSA-N	247.649	0.997	0	1	BCAF	
COc1ccc(CCO)c(O)c1C(=O)O	1911574359	VMIVMRWJEAVRQC-UHFFFAOYSA-N	212.201	0.634	0	1	BCAF	
COc1cccc([C@@H]2[C@H](O)[C@H](O)[C@H](C)N2C)c1	2356498822	KEXOKWCAAZNETD-KKBFJBPOSA-N	237.299	0.792	0	1	BCAF	
O=C1C=C(CO)C(=Cc2ccc(CO)o2)O1	2356517729	RTTHKBLJLSXUPX-UHFFFAOYSA-N	222.196	0.588	0	1	BCAF	
COc1ccc2c(c1)NC=C1[C]2NCCNC1=O	2356834904	KWYFQHDTNXEFOC-UHFFFAOYSA-N	244.274	0.604	0	1	BCAF	
CCc1nnc(CC)n1NCCCC(=O)O	1650842	PFRUWDLGGTZQSH-UHFFFAOYSA-N	226.280	0.811	0	1	BCAF	
COc1c(O)cc2cc(CO)oc(=O)c2c1O	14811274	FKMUGUKLCQUICL-UHFFFAOYSA-N	238.195	0.705	0	1	BCAF	
COc1nn2nnnc2c2ccccc12	20178189	MBTAYFPTVTULNV-UHFFFAOYSA-N	201.189	0.681	0	1	BCAF	
O=c1ccc2c(-n3cnc(CO)c3)nccc2[nH]1	27526390	RUTLVKZLOLDCRT-UHFFFAOYSA-N	242.238	0.601	0	1	BCAF	
CN1C[C@H](Nc2cccnc2)C(=O)N(C)C1=O	29151297	TYYYQAIITLOGKT-VIFPVBQESA-N	234.259	0.386	0	1	BCAF	
O=C(O)CC/C=C\[C@@H]1OC(=O)[C@H]2CC[C@@H](O)[C@@H]12	38327769	MBJGXBXSSPCMDR-XBCXFSRYSA-N	240.255	0.720	0	1	BCAF	
CC(C)C[C@@H](N[P@@](=O)(O)[C@H](C)N)C(=O)O	73156713	OFMYRIJQCHEXJJ-RNFRBKRXSA-N	238.224	0.565	0	1	BCAF	
COc1cccc(NC(=O)CP(=O)(O)O)c1	96907985	HTUBPXGPFCOQTD-UHFFFAOYSA-N	245.171	0.811	0	1	BCAF	
CC(C)(O)[C@H](O)Cc1ccc2c(c1)NC(=O)C2	238785341	BBFKDLYQOLPHTQ-LLVKDONJSA-N	235.283	0.856	0	1	BCAF	
C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@@H]1CO	261496280	HQARVRYBUBTANR-BQUAOGAQSA-N	239.315	0.951	0	1	BCAF	endogenous,in-man
CC(=O)Nc1ccc2nc(O)n(O)c(=O)c2c1	473089556	RWNWCNOAQDDIML-UHFFFAOYSA-N	235.199	0.298	0	1	BCAF	
N=c1[nH]cc2nc(-c3cnc(Cl)nc3)nc-2[nH]1	587086227	XUJSTJDLYIBODA-UHFFFAOYSA-N	247.649	0.827	0	1	BCAF	
CCCS(=O)(=O)c1cnc(CN)s1	1857566581	OZYJJMNLSHTWAP-UHFFFAOYSA-N	220.319	0.786	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H]([C@H](O)C[C@@H]2C[C@H]2O)O1	2356612121	UWAPUEALJOJXHQ-KICZLOJDSA-N	230.304	0.437	0	1	BCAF	
C[C@]12C(=O)N(n3cnnc3)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1	466048	LAMGAFNICYTMLQ-JXVAYASWSA-N	244.254	0.111	0	1	BCAF	
CC(C)CN1C=CC=C2C(=O)N[C@@H](N)N=C21	27424826	UTLUAUJSXNWJNN-NSHDSACASA-N	220.276	0.169	0	1	BCAF	
CC(=O)NC[C@@H](N)C(=O)c1ccc(C)cc1	38143002	UMYYDQQBYIAHEF-LLVKDONJSA-N	220.272	0.641	0	1	BCAF	
CC1(C)COC(N2CCC[C@H]2C(=O)O)OC1	40979212	IIOYDWOEZIXDRU-QMMMGPOBSA-N	229.276	0.892	0	1	BCAF	
CC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)O	98208091	BYQBKCJRZDGCMJ-ZNSHCXBVSA-N	243.303	0.401	0	1	BCAF	in-vitro
Cc1cncc2nc(CC(=O)N(C)C)[nH]c12	587196812	CDJOPQYBYOTDCJ-UHFFFAOYSA-N	218.260	0.897	0	1	BCAF	
C[C@H](CCC(=O)O)Cc1nc2c[nH]c(=N)[nH]c-2n1	587963468	XJVCIIAMKRPXPU-ZCFIWIBFSA-N	249.274	0.760	0	1	BCAF	
O=C1CNC(=O)C(=Cc2c[nH]c3ccccc23)N1	2356432935	QHMQUIKWOVYDKF-UHFFFAOYSA-N	241.250	0.755	0	1	BCAF	
C[C@@H](CN(C(N)=O)c1ccccc1O)C(=O)O	386552	QNDGOTHLKZYEGN-ZETCQYMHSA-N	238.243	0.998	0	3	BCAF	
Brc1ncn([C@H]2CN3CC[C@H]2C3)n1	13725104	OAQABNCXDWOTCB-BQBZGAKWSA-N	243.108	0.917	0	1	BCAF	
Cn1c2c(c(=O)c3ccccc31)C(=O)NC2=O	14508090	VMRNXWXXUDWZEX-UHFFFAOYSA-N	228.207	0.422	0	1	BCAF	biogenic
N[C@H](C(=O)O)c1cnn(O)c1Cc1ccccc1	28713718	MAOWNPZLUJRPGD-NSHDSACASA-N	247.254	0.796	0	1	BCAF	
C[C@@]1(CS(=O)(=O)O)COC(=O)N1Cl	68206580	VSECHTCQTFNRNW-YFKPBYRVSA-N	229.641	0.239	0	1	BCAF	
COC(=O)c1cc(O)c(C(=O)O)cc1C=O	85597884	BNWXOMALAKQUQZ-UHFFFAOYSA-N	224.168	0.690	0	1	BCAF	
CCCN/C(=C\[N+](=O)[O-])NC[C@H]1CCOC1	103157597	CDZALENVMLKIBR-YIXGCBLDSA-N	229.280	0.688	0	1	BCAF	
COC(=O)[C@H]1Cc2cccc(O)c2C(=O)O1	238777492	VCSMMUCEOFWNPR-MRVPVSSYSA-N	222.196	0.647	0	1	BCAF	
N=C(N)NCCc1cn(Cc2ccccc2)nn1	1772609097	ZUKJUJFMCFLYIW-UHFFFAOYSA-N	244.302	0.352	0	1	BCAF	
CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)CC	26954340	LMKBKBZKCHJCQA-VIFPVBQESA-N	241.287	0.910	0	1	BCAF	
NC(=O)CCN(N)c1nc2ccccc2o1	29412053	ZYKWAZCAVMCCMA-UHFFFAOYSA-N	220.232	0.383	0	1	BCAF	
CCc1nncc(-c2cnnc(CC)n2)n1	64541204	ZHCBQONXFWZVIC-UHFFFAOYSA-N	216.248	0.848	0	1	BCAF	
O=S1(=O)NCN(C2CC2)c2cccnc21	299835717	MMUKUKSKUYKHNM-UHFFFAOYSA-N	225.273	0.300	0	1	BCAF	
Oc1nncc2nc(C3=COCC3)[nH]c12	586912518	FSTKCFHXAQJACN-UHFFFAOYSA-N	204.189	0.820	0	1	BCAF	
O=C(O)CCC=C[C@@H]1OC(=O)[C@@H]2CC[C@@H](O)[C@H]12	2356377799	MBJGXBXSSPCMDR-SDNRWEOFSA-N	240.255	0.720	0	1	BCAF	
COc1nsc([C@H]2CN3CC[C@@H]2C3)n1	26167724	FNILSNTUQFNQFK-RQJHMYQMSA-N	211.290	0.966	0	1	BCAF	
CCCCN1C[C@@H](CO)O[C@H](OC)C1	72180142	TWVWDPDWEOLLJL-UWVGGRQHSA-N	203.282	0.452	0	1	BCAF	
CCC(=O)[C@@H](C)Oc1ccc2c(c1)B(O)OC2	195364711	FHUPYCPRFSBNHB-MRVPVSSYSA-N	234.060	0.651	0	1	BCAF	
CCOc1cc(OC)cc([C@@H](O)[C@H](O)CO)c1	200979632	DISDTEPDCUQVCZ-VXGBXAGGSA-N	242.271	0.481	0	1	BCAF	
CCCC[C@@H](O)CC(=C=O)NCC(=O)O	1561528263	YQRGVXZKJVDOIW-SECBINFHSA-N	215.249	0.317	0	1	BCAF	
Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CO2	1857606645	HDQVTWXXANYCIU-MWLCHTKSSA-N	207.229	0.814	0	1	BCAF	
O=C(O)C=CC=CCC[C@@H](O)C[C@H](O)CCO	2356463670	ILXMCVVGRWTBIT-GHMZBOCLSA-N	244.287	0.458	0	1	BCAF	
CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1	15935156	HTELZKKAOIXXAU-CYBMUJFWSA-N	248.326	0.884	0	3	BCAF	
CS(=O)(=O)C1=CC=C[C@H](C(=O)O)C1	26259519	KRPHKYHXDICOND-LURJTMIESA-N	202.231	0.576	0	1	BCAF	
CNC(=O)OCn1oc(=O)c2ccccc21	28226485	KTTFWSDABDURHY-UHFFFAOYSA-N	222.200	0.908	0	1	BCAF	
CCN(C[C@H]1CCOC1)/C(=C/[N+](=O)[O-])NC	34515505	PUSVVOZJZNYOPO-YIXGCBLDSA-N	229.280	0.640	0	1	BCAF	
CC1=C[C@@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1	195133413	WONHXFFEUTVEGY-MFYTUXHUSA-N	234.255	0.158	0	1	BCAF	
CC[C@H](C)C1(CC(C)=O)C(=O)NC(=O)NC1=O	238761991	KWPXXNRWOPECRS-LURJTMIESA-N	240.259	0.364	0	1	BCAF	
Nc1ccc(Cc2nc3c(N)ncnc3[nH]2)cn1	587254178	IWEDKGNCYXBINZ-UHFFFAOYSA-N	241.258	0.503	0	1	BCAF	
Cn1ccnc1CNC[C@@H]1Cn2ccnc2CO1	2356299540	KMPUYHSQZJNMQL-SNVBAGLBSA-N	247.302	0.305	0	1	BCAF	
NS(=O)(=O)Nc1nnc(C(F)(F)F)s1	40975068	OACDKBCLUXHEPC-UHFFFAOYSA-N	248.211	0.172	0	1	BCAF	
NC1=NC=N[C@H]2[C@@H]1C=NN2CCc1ccccc1	169350012	OEQDOGWOKIILDM-DGCLKSJQSA-N	241.298	0.872	0	1	BCAF	
N=c1[nH]cc2nc(C3CCC(N)CC3)nc-2[nH]1	587256245	CNXJEIMSCRAYHR-UHFFFAOYSA-N	232.291	0.702	0	1	BCAF	
C[C@H](O)[C@@H](C)OC(=O)[C@@H](O)Cc1ccccc1	2356658491	UHCVHIWAANFGCC-UMNHJUIQSA-N	238.283	0.903	0	1	BCAF	
CCC[C@@H]1O[C@@H]2CCCC(=O)[C@@H]2C(=O)[C@@H]1O	2356814539	CINUSHZZDRNYMQ-VPOLOUISSA-N	226.272	0.853	0	1	BCAF	
NCCCS(=O)(=O)N(O)Cc1ccccc1	29417386	JQRAZCWRFZLKNP-UHFFFAOYSA-N	244.316	0.556	0	1	BCAF	
COC(=O)/C=C/COC[C@H]1[C@@H]2CCC(=O)[C@@H]21	31872522	VLNKEZYMKJSLPJ-BWWZLPBDSA-N	224.256	0.957	0	1	BCAF	
C[C@H]1CO[C@@]2(O)C[C@](C)(O)C(=O)C[C@H]12	38672720	UTUUCMFGYWLRKQ-MBLNEYKQSA-N	200.234	0.071	0	1	BCAF	biogenic,in-vitro
CCCCNc1c(NCCN(C)C)c(=O)c1=O	103244120	WJRVPSWFZNKKCU-UHFFFAOYSA-N	239.319	0.468	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2c(N)ccnc2[nH]1	586925767	IWFWJDUQEKBQKI-HWKANZROSA-N	238.272	0.555	0	1	BCAF	
N=c1[nH]cc2nc(-c3cncc(F)c3)nc-2[nH]1	587177012	LFZAGYSSDWHSOZ-UHFFFAOYSA-N	230.206	0.918	0	1	BCAF	
O=S1(=O)CC(O)(CCc2ccccc2)C1	1857645573	DSDPAWSJWSVXCP-UHFFFAOYSA-N	226.297	0.779	0	1	BCAF	
O=c1cc(NNCc2ccccc2)[nH]c(=O)[nH]1	1646779	PYDBSZDGYZQQII-UHFFFAOYSA-N	232.243	0.180	0	1	BCAF	
O=C(O)C[C@H]1OC(=O)c2c(O)cc(O)cc21	13460072	YIQRZXRYUUYARN-SSDOTTSWSA-N	224.168	0.784	0	1	BCAF	
COC(=O)C(OC)(C(=O)OC)c1ccccc1	14504425	GGNMNDPDNSTYID-UHFFFAOYSA-N	238.239	0.874	0	1	BCAF	
CO[C@@H](C(=O)O)[C@@H](O)[C@H](O)/C=C/C(C)C	82047608	DLQUWMOLRJDIMJ-UNISNWAASA-N	218.249	0.020	0	1	BCAF	
O=C(O)[C@@H]1CCc2ccc3c(c2C1)B(O)OC3	195494332	KQAZSQLVVLCVPW-MRVPVSSYSA-N	232.044	0.094	0	1	BCAF	
COC[C@@H]1CCC[C@@H]1OS(N)(=O)=O	12473133	BTSJTIFVRAJBJV-BQBZGAKWSA-N	209.267	0.022	0	3	BCAF	
O=[N+]([O-])/C=C1\NCCN1C[C@H]1CCCO1	103211451	OEAJXMDJPBVQDZ-KGOFQHAKSA-N	213.237	0.146	0	1	BCAF	
C[C@@H]1C(=O)N2C[C@@H](SCCN)C[C@@H]12	263614624	PCWOYVVHARUQFV-FXQIFTODSA-N	200.307	0.298	0	1	BCAF	in-vitro
COC(=O)Cc1nc2nc(O)nc(O)c2cc1C	587559731	MLDOJTZCIJTLKW-UHFFFAOYSA-N	249.226	0.460	0	1	BCAF	
COC(=O)/C=C1\Nc2ccccc2O[C@H]1O	1857535733	YSJLLBZUISGYOK-BPOWMSRESA-N	221.212	0.866	0	1	BCAF	
CC(=O)OC/C(C)=C1\CN(C(C)=O)C1=O	26296242	DNNGUVDMGMSEDB-RMKNXTFCSA-N	211.217	0.255	0	1	BCAF	
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C21OCCO1	26669736	FQHRWMZILALAJG-YWIQKCBGSA-N	242.227	0.171	0	1	BCAF	
COC(=O)/C=C/c1ccc2c(c1)no[n+]2[O-]	28648447	RITVJCCQDUPWNN-HWKANZROSA-N	220.184	0.647	0	1	BCAF	
c1cc2nc3c(c(N4CCC4)n2n1)CCNCC3	66100973	OXSBNXICTJBRGD-UHFFFAOYSA-N	243.314	0.628	0	1	BCAF	
O=C(O)C(NNc1ccc(F)cc1)C(=O)O	103194311	WZOLTRCGPCLMFG-UHFFFAOYSA-N	228.179	0.280	0	1	BCAF	
NS(=O)(=O)Oc1cccc2c1CCC2=O	13544144	OVABMWBBAYJUQR-UHFFFAOYSA-N	227.241	0.398	0	1	BCAF	
CN(C)c1cccc2c1CN1CC(=O)NC1=N2	29206423	ZKQDZAFUATZRPD-UHFFFAOYSA-N	230.271	0.686	0	1	BCAF	
O=C(O)C1=C[C@@H](CP(=O)(O)O)CCC1	29225517	VTXMZVZHJAPTLZ-LURJTMIESA-N	220.161	0.975	0	1	BCAF	
CC[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1	38339065	SECXDPVXDUGTCU-YFKPBYRVSA-N	204.237	0.715	0	1	BCAF	
Cc1cc(=O)oc2nc([S@@](C)=O)nc(O)c12	73224514	VWVUONSHUYXACP-INIZCTEOSA-N	240.240	0.334	0	1	BCAF	
O=c1[nH]c2nccc(C(F)(F)F)c2[nH]c1=O	653857003	IDXBHNQDVPIOIA-UHFFFAOYSA-N	231.133	0.630	0	1	BCAF	
COC(=O)/C=C/c1cnc2c(c1)oc(=O)n2C	1654759	NBNIUZXUPZNTET-ONEGZZNKSA-N	234.211	0.713	0	1	BCAF	
CSCC[C@H](N)C(O)(O)c1ccccn1	5929297	JPZQHIBHGCCNKS-QMMMGPOBSA-N	228.317	0.299	0	1	BCAF	in-vivo
CCCCCCS(=O)(=O)N[C@H]1CCOC1=O	28386352	AKSMNFISRCQYKN-VIFPVBQESA-N	249.332	0.802	0	1	BCAF	
CC(=O)N1CCC(O)(CCC(C)(C)O)CC1	169344277	OZEFTLKPQOMZET-UHFFFAOYSA-N	229.320	0.911	0	1	BCAF	
C[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1O	2356642963	APTILXZOKTWIKG-AJAUBTJJSA-N	210.185	0.690	0	1	BCAF	
O=C(O)CNC(=O)C(=O)c1c[nH]c2ccccc12	4746683	BXENFFOVSLXZQX-UHFFFAOYSA-N	246.222	0.551	0	1	BCAF	
O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O	13491451	NKHDPHJFMYZNMI-UHFFFAOYSA-N	248.194	0.889	0	1	BCAF	
O=C(O)CC[C@@H](CCP(=O)(O)O)C(=O)O	13519106	NKKKETAADLKALP-YFKPBYRVSA-N	240.148	0.120	0	1	BCAF	in-vivo
CC/C=c1\[nH]c(=O)/c(=C/CCCCC)[nH]c1=O	28007686	DSNUOJJXHXXNOU-WGEIWTTOSA-N	236.315	0.615	0	1	BCAF	
N[C@H](Cc1ccccc1CCC(=O)O)C(=O)O	72126056	HSCGHCLQBODYBD-SNVBAGLBSA-N	237.255	0.658	0	1	BCAF	
CNCC(=O)N[C@H](CC(C)C)C(C)=O	143876694	CJLHIHMQNZZPSH-SECBINFHSA-N	200.282	0.326	0	1	BCAF	
C[C@H]1CO[C@H](C)CN1C(=O)C[C@@H](N)N=O	957691071	FUBYZJPWFGWRGI-RNJXMRFFSA-N	215.253	0.064	0	1	BCAF	
CN(C=O)C1=C2SCSC=C2NC1=O	1911579497	HGDYHOGWEAAXCS-UHFFFAOYSA-N	228.298	0.695	0	1	BCAF	
C[C@@](O)(CCCP(=O)(O)O)CC(=O)O	78937569	XRCIRZGXKWCWNQ-SSDOTTSWSA-N	226.165	0.170	0	1	BCAF	in-vitro
COc1ccc(N2C[C@@H]3C[C@@H]2CN3)cn1	101111177	HNRIHCBMMRMJDG-WCBMZHEXSA-N	205.261	0.641	0	1	BCAF	
CCOc1nc(N)cnc1/C=C/C(=O)O	299871375	YHJQLECHFCSVHQ-ONEGZZNKSA-N	209.205	0.555	0	1	BCAF	
Nc1ncccc1Cc1nc2c(O)ncnc2[nH]1	587253168	BOZOFJMPEWRPMO-UHFFFAOYSA-N	242.242	0.627	0	1	BCAF	
O=C(O)[C@H]1C(c2nc3cnccc3[nH]2)[C@@H]1C(=O)O	587970870	NROSKMRHOZMPPT-YUMQZZPRSA-N	247.210	0.457	0	1	BCAF	
COc1ccc2c(c1)=C1CCCC(NN)=C1N=2	13125755	YAVCQAQMBZRBPN-UHFFFAOYSA-N	229.283	0.338	0	3	BCAF	
COC(=O)CC(=O)NCC1=CCC(=O)CC1	5810110	HLLXAMATACITDC-UHFFFAOYSA-N	225.244	0.345	0	1	BCAF	
CCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021697	BJQVSFGGONZLMC-FIRGSJFUSA-N	223.272	0.949	0	1	BCAF	
Cc1nn(C)c2c1NC[C@@H]1CCCN1C2=O	26503912	NXFVLROQFWEKOA-QMMMGPOBSA-N	220.276	0.759	0	1	BCAF	
C[C@@H](N)Cc1c2c(c(CO)c3c1OCC3)OCC2	28821717	AMGLAEZGLRXYHT-MRVPVSSYSA-N	249.310	0.938	0	1	BCAF	
COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)CN1	28867435	CQWIRSGYZOTBEV-VIFPVBQESA-N	231.255	0.750	0	1	BCAF	
Nc1n[nH]c2cc(-c3cccnc3)[nH]c(=O)c12	72108575	QCULELDGBILSCQ-UHFFFAOYSA-N	227.227	0.895	0	1	BCAF	
OCCSc1cncc(SCCO)n1	84154664	YRHPLWFBISIPSD-UHFFFAOYSA-N	232.330	0.645	0	1	BCAF	biogenic,in-vitro
CC[C@H](C)[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	100387190	AMRJKKZGVMUTAE-XVMARJQXSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
Oc1ncnc2[nH]c([C@H]3CCOC3)nc12	586912656	JLOQTMFBPVMZLK-YFKPBYRVSA-N	206.205	0.562	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@@H](O)[C@@H](C)O2	1857623431	SDKXGAICTNHFCN-LDWIPMOCSA-N	236.223	0.997	0	1	BCAF	
CC=CC[C@H](C)[C@H](O)[C@@H](NC(C)=O)C(=O)O	2356552320	LSCJVLCJZLTGSD-SFGNSQDASA-N	229.276	0.539	0	1	BCAF	
CC(C)N1CNS(=O)(=O)c2cnccc21	19119	CRPJHHLQZSXIPL-UHFFFAOYSA-N	227.289	0.546	0	1	BCAF	
COCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	4140977	SUEBFWQGCXCPLS-VLEAKVRGSA-N	235.283	0.830	0	1	BCAF	
C[C@H](Oc1cccn2ncnc12)C1=NCCN1	27713574	BESOKFXDLLERIJ-QMMMGPOBSA-N	231.259	0.498	0	1	BCAF	
CCCCCCSC[C@H]1N[C@@H](O)[C@H](O)[C@@H]1O	72114456	UCMKAWHOZFFTMF-DBIOUOCHSA-N	249.376	0.312	0	1	BCAF	
CC(=CC[C@@]1(O)C[C@H](C)OC1=O)CO	2356494256	XAOIFHGRVSLGQX-WCBMZHEXSA-N	200.234	0.382	0	1	BCAF	
CCC/C=C(\OP(=O)(O)O)C(=O)O	13526277	LBHRVXNJFHUZKK-PLNGDYQASA-N	210.122	0.864	0	1	BCAF	in-vitro
NC1=NC[C@H](Cc2ccccc2)C(N)=N1	13757743	QQDUOWXAVYFFOJ-VIFPVBQESA-N	202.261	0.531	0	1	BCAF	
CO/C(O)=C/C1=N[C@H]2CCCC[C@@H]2NC1=O	103529336	WLEMZKATWGOGEM-WOHCZSAUSA-N	224.260	0.914	0	1	BCAF	
Cn1cnc([C@H](Cc2ccc(N)nc2)C(=O)O)c1	13529892	LWFBPJVVEKHBIQ-VIFPVBQESA-N	246.270	0.808	0	1	BCAF	
CC(C)NOC[C@@H](O)CNC(C)(C)C	27705275	OVHQHBOOSRWWJG-VIFPVBQESA-N	204.314	0.665	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccccc2)N2CCC[C@@H]12	73140538	HBBMDAQPPJMYRZ-QWRGUYRKSA-N	230.267	0.849	0	1	BCAF	
C[C@@H]1CSc2nc3nc(O)nc-3c(O)n2C1	100771722	KBWBOXIKGICOJC-BYPYZUCNSA-N	238.272	0.931	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2c(O)nc(S)nc2[nH]1	587124696	OSPKNXLBOSRUHR-GBXIJSLDSA-N	243.267	0.705	0	1	BCAF	
COCC(=O)Cc1nc2ccc(C(=N)N)cc2[nH]1	587563886	YKDUZJZEMRHRPL-UHFFFAOYSA-N	246.270	0.605	0	1	BCAF	
C[C@@H](CN)CNCCCCNC[C@@H](C)CN	1857602441	PMVOXPLLFQZKIE-RYUDHWBXSA-N	230.400	0.135	0	1	BCAF	
CCC(CC)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1	28224462	QUNRCMDAJDSMHO-BDAKNGLRSA-N	228.292	0.293	0	1	BCAF	
C[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O1	28539369	FZPDDULMNZBINH-JBDRJPRFSA-N	202.250	0.460	0	1	BCAF	
N=c1[nH]cc2nc(C3=COCC3)nc-2[nH]1	586911888	ANHUJEGQIWGPBM-UHFFFAOYSA-N	203.205	0.478	0	1	BCAF	
CC(=O)OC1=C(F)[C@H](C(C)=O)[C@@H]2CO[C@H]1O2	1857638514	BSVPVGKLYJGTTQ-PJKMHFRUSA-N	230.191	0.691	0	1	BCAF	
C[C@H]1OC2(CCN(C)CC2)[C@H]2OCCO[C@H]21	29340869	FROBDHKDEHWHJI-VWYCJHECSA-N	227.304	0.654	0	1	BCAF	
CCCCNc1nc(NN)nc(N(C)O)n1	45353952	RMWJMCDFUICQNP-UHFFFAOYSA-N	227.272	0.195	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nc[nH]n1	195416397	ZGSGWCQMQQXMAI-NGJRWZKOSA-N	230.227	0.116	0	1	BCAF	
COC(=O)/C=C/COC[C@@H]1[C@@H]2CCC(=O)[C@H]21	299814878	VLNKEZYMKJSLPJ-BYMVJSJZSA-N	224.256	0.957	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1C1COC1	587562494	CGOIGCOCUMLQCT-UHFFFAOYSA-N	233.227	0.858	0	1	BCAF	
CNC(=O)Cc1ccc([C@H](N)N=O)cc1	957673068	NEUWBYFUFFJVLK-SNVBAGLBSA-N	207.233	0.699	0	1	BCAF	
CN(C)C(=O)c1c(O)nc2cnccc2c1O	1857565254	KEASMJFUOKUMEO-UHFFFAOYSA-N	233.227	0.743	0	1	BCAF	
CC=Cc1oc2c(c(=O)c1O)C(=O)N[C@H]2O	2356460897	OALBJWDVDNROSF-JTQLQIEISA-N	223.184	0.113	0	1	BCAF	
CCOC(=O)/C=C/C(=O)O/C=C/[N+](=O)[O-]	6002014	ZVPAYRLMKLPZST-VNKDHWASSA-N	215.161	0.397	0	1	BCAF	
CCOC(=O)[C@H](C)C(=O)c1cnccn1	34064914	OZAKNQDWDCGXHG-SSDOTTSWSA-N	208.217	0.859	0	1	BCAF	
NCCCCC(NC(=O)CCC(=O)O)=C(O)O	69488814	WQRUJLNKFLRCHP-UHFFFAOYSA-N	246.263	0.382	0	1	BCAF	endogenous,in-vitro
O=C1C=C2C[C@@H]3[C@H](O)C[C@@]2(O1)[C@@H]1CCCCN13	140075941	SVHWKXNNRMAUAN-DCQANWLSSA-N	235.283	0.600	0	1	BCAF	
C[C@H]1C=CCc2[nH]c(=O)c3c(c21)OC[C@@H](O)C3	238773258	JEJQLQJGIJMVJI-YUMQZZPRSA-N	233.267	0.887	0	1	BCAF	
CN1C[C@H](CO)C[C@@H](c2cccc(=O)[nH]2)C1	238777692	CUHBAHMWNDOHGZ-NXEZZACHSA-N	222.288	0.403	0	1	BCAF	
Oc1nc(O)c2nc(C3=COCC3)[nH]c2n1	586913971	XZGPQVJOLQPQIL-UHFFFAOYSA-N	220.188	0.525	0	1	BCAF	
CC1(C)OC(=O)C(c2nc3cnccc3[nH]2)=C1N	587255229	JVCIRAHJCVHQDE-UHFFFAOYSA-N	244.254	0.963	0	1	BCAF	
COCC(=O)Cc1nc2cccnc2[nH]1	587563690	WOVRODROTUXVRI-UHFFFAOYSA-N	205.217	0.716	0	1	BCAF	
CC(C)Cc1cc(O)nc(CCC(N)=O)n1	2356808080	YKZOVRRLWLNQJF-UHFFFAOYSA-N	223.276	0.799	0	1	BCAF	
CCN(CC)c1c(N(CC)CC)c(=O)c1=O	5924527	YFAGDBJCYIUVGA-UHFFFAOYSA-N	224.304	0.975	0	1	BCAF	
[O-][n+]1nc(NC2CC2)[n+]([O-])c2ccc(F)cc21	103064899	DNZZCVMJGUWGNC-UHFFFAOYSA-N	236.206	0.215	0	1	BCAF	
O=C1C[C@H]2C[C@@H]1c1cc3c(O)nc(O)nc3nc12	587560911	BLVPZKIOJPMMFU-RFZPGFLSSA-N	243.222	0.980	0	1	BCAF	
CC(=O)[C@@H]1C=C(C(=O)O)NN1c1ccccc1	957741129	ILYYRTCONLWPAV-NSHDSACASA-N	232.239	0.937	0	1	BCAF	
Cc1c(N)cccc1O[C@@H](CCO)C1=NCCN1	27712346	GUAVHPIOLUVSLW-LBPRGKRZSA-N	249.314	0.709	0	1	BCAF	
Cn1nc2nc3c(c(N)c2c1C(N)=O)CCCC3	84652102	ASCKNMABNCOUMH-UHFFFAOYSA-N	245.286	0.528	0	1	BCAF	
NCc1cn(O)nc1CCc1ccncc1	95596419	JPJRDJCEZDYSMT-UHFFFAOYSA-N	218.260	0.759	0	1	BCAF	
COC(=O)/C=C/COC[C@@H]1[C@H]2C(=O)CC[C@H]12	102945930	VLNKEZYMKJSLPJ-MMQGJSHOSA-N	224.256	0.957	0	1	BCAF	
COP(=O)(OC)[C@](C)(O)P(=O)(O)O	143984003	JJQBGFUZRWYZGF-SCSAIBSYSA-N	234.081	0.316	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587121915	AMDAGQXNPKMNTD-STHAYSLISA-N	244.661	0.728	0	1	BCAF	
CCC[C@@H]1O[C@H](C)[C@](C)([C@@H](O)[C@H](O)CO)O1	2356469294	HRHYAMADCQVJKC-MVCUBJFGSA-N	234.292	0.021	0	1	BCAF	
CCCN1CNS(=O)(=O)c2cnccc21	13555628	BOZCWNNBVGPZGB-UHFFFAOYSA-N	227.289	0.547	0	1	BCAF	
Cc1nc2ncnn2c2c1CCN2C[C@H](C)O	28019498	UMDUCNFTLXWYAA-ZETCQYMHSA-N	233.275	0.176	0	1	BCAF	
COC(=O)C1=CC[C@@H](O)[C@H]2C(CO)=CC[C@@H]12	59586523	CGCRMVKOKHYOOX-GDPRMGEGSA-N	224.256	0.405	0	1	BCAF	biogenic,in-vitro
NC(=O)C[C@H]1C(=O)Nc2cccc(O)c21	84710067	HQYXWMMNGCCJDD-RXMQYKEDSA-N	206.201	0.303	0	1	BCAF	
O=C(O)C1=C[C@@H](O)CN(Cc2ccccc2)C1	96910945	ZUDPJRVJFMAKTQ-GFCCVEGCSA-N	233.267	0.874	0	1	BCAF	
OCCc1ccc2nc(CCO)[nH]c2c1	586894456	GJXZGJPALRPWQJ-UHFFFAOYSA-N	206.245	0.633	0	1	BCAF	
N[C@@H](c1nc2nc(Cl)c[nH]c-2n1)C1COC1	587255576	LIMAZVKZJRYXFL-ZCFIWIBFSA-N	239.666	0.604	0	1	BCAF	
CC/C=C/[C@H](O)CCC(=O)NCC(=O)O	1561528167	FYYCCHHVRMUMMW-RTMURIBGSA-N	215.249	0.295	0	1	BCAF	
NC(=O)c1ccc(Nc2ccncn2)c(O)n1	1772598212	ALLRCBLFDBXAEH-UHFFFAOYSA-N	231.215	0.420	0	1	BCAF	
C=C1NC(=O)C2=C1O[C@H](C=CC=CC)[C@@H](O)[C@@H]2O	2356421075	YLNPAYTZVSONSH-FBIMIBRVSA-N	249.266	0.137	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@H]12	2356641241	JVBOUYIVPAHNGB-QJPTWQEYSA-N	239.315	0.951	0	1	BCAF	
Nc1nc(N)nc(Cc2ccccc2O)n1	36387985	FKEXLYKEJWUWHF-UHFFFAOYSA-N	217.232	0.332	0	3	BCAF	
C[C@@H]1Cc2[nH]c(=O)c(O)cc(=O)c2C[C@H]1C	168755667	FZAGXZARXIDXHA-RNFRBKRXSA-N	221.256	0.812	0	1	BCAF	
CC=C[C@@H]1O[C@H](CCC)[C@H](O)[C@]1(O)CO	2356827617	INOITUDKSXYOFJ-RCWTZXSCSA-N	216.277	0.214	0	1	BCAF	
Nc1nccc2c1ncn2[C@H]1CO[C@H](CO)C1	27107921	IORDAJRHIKCQBH-SFYZADRCSA-N	234.259	0.336	0	1	BCAF	
CCCn1cnc2c(N3CCNCC3)ncnc21	45340271	BWJIAIMMFVYUQA-UHFFFAOYSA-N	246.318	0.646	0	1	BCAF	in-vivo
CC[C@H](O)[C@@H](C)Oc1ccc2c(c1)B(O)OC2	195365599	GKOARHAQMVSIEY-PELKAZGASA-N	236.076	0.443	0	1	BCAF	
OC[C@@H]1CCCC2(CCC[C@H](CO)O2)O1	26167080	PXKFLKCUAWOFSE-ZACCUICWSA-N	216.277	0.806	0	1	BCAF	
Nc1n[n+](=O)c2cc(C(F)(F)F)ccc2n1O	29482333	MKGXNNPEBRHSRI-UHFFFAOYSA-N	247.156	0.789	0	1	BCAF	
COc1nsc([C@@H]2CN3CC[C@H]2C3)n1	95542241	FNILSNTUQFNQFK-NKWVEPMBSA-N	211.290	0.966	0	1	BCAF	
CO[P@](=O)(O)C(C)(O)[P@@](=O)(O)OC	143298819	OGDDPYHABUNGGJ-UHFFFAOYSA-N	234.081	0.316	0	1	BCAF	
Nc1ncccc1Cc1nc2cnnc(O)c2[nH]1	587253283	GAHUMQFRMFHKKQ-UHFFFAOYSA-N	242.242	0.627	0	1	BCAF	
COC(=O)/C=C\COC[C@@H]1[C@@H]2CCC(=O)[C@@H]21	5842095	VLNKEZYMKJSLPJ-XDSPVBKASA-N	224.256	0.957	0	1	BCAF	
COc1cc(C(=N)N)c(OC)cc1C[C@@H](C)N	25981199	YOQFMMMXNWVHDS-SSDOTTSWSA-N	237.303	0.878	0	1	BCAF	
C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	26970752	MPTLCUDUQPXSPL-FZGKIIIMSA-N	245.300	0.130	0	1	BCAF	
O=c1[nH]c2cc(F)c(-n3ccnc3)cc2[nH]c1=O	27525809	DMBXJBJDRVDUCE-UHFFFAOYSA-N	246.201	0.541	0	1	BCAF	
N[C@H](C(=O)O)c1cnn(O)c1-c1ccccc1	28713716	ZVXKNMJHGQMQTH-VIFPVBQESA-N	233.227	0.872	0	1	BCAF	
O=C(O)c1cccc(N[C@@H](CO)C(=O)O)c1	40430629	IKURGJFKQAUHCM-QMMMGPOBSA-N	225.200	0.242	0	1	BCAF	
O=C(O)[C@H]1C=C(c2ccccc2[N+](=O)[O-])NO1	81968597	RQLRUAHRFQNRLP-SECBINFHSA-N	236.183	0.924	0	1	BCAF	
CCC[C@@]1(C(=O)O)/C(=C/CO)O[C@@H]2CC(=O)N21	116196225	FPJUOUJTKUOLCV-KZDOPERGSA-N	241.243	0.075	0	1	BCAF	
O=CNc1ccc(C(=O)N2C[C@@H]3CNC[C@@H]3C2)o1	142001735	QQWMRABLJQZBIC-DTORHVGOSA-N	249.270	0.139	0	1	BCAF	
O=[N+](NO)N1CCN(c2ccccc2)CC1	377813289	CLDIJGQLTJSJKG-UHFFFAOYSA-N	223.256	0.396	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2c(O)nc(S)nc2[nH]1	587124706	OSPKNXLBOSRUHR-HRFVKAFMSA-N	243.267	0.705	0	1	BCAF	
N[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N=O	957654759	ITSHQRSYYPPAHL-VIFPVBQESA-N	246.263	0.792	0	1	BCAF	
COCC(C)(C)[C@@H](OC)C(=O)NCCC(=O)O	1857655819	BXLZLQKTGFESNC-VIFPVBQESA-N	247.291	0.265	0	1	BCAF	
C[C@H]1CCC[C@@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O	15962563	ZNKRNBMMTYREOQ-HHHUOAJASA-N	246.303	0.165	0	3	BCAF	
CCOC(=O)NC=CNC(=O)OCC	3846689	WFIOSXFOWQWKGH-UHFFFAOYSA-N	202.210	0.950	0	1	BCAF	biogenic
COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12	14638805	GDUXCCYSAFZLAH-NEPJANSGSA-N	228.244	0.025	0	1	BCAF	biogenic,in-vitro
O=c1[nH]cnc2c1ncn2C[C@@H]1CC[C@@H](CO)C1	28635120	MGKJAPCDVKRLEI-RKDXNWHRSA-N	248.286	0.528	0	1	BCAF	
Cn1c(=O)c2[nH]c3cnccc3c2n(C)c1=O	43066375	RMTZWBNOVKUCRQ-UHFFFAOYSA-N	230.227	0.114	0	1	BCAF	
O=C(O)CNCCNCc1nc2ccccc2[nH]1	140739456	VOFXAMWRBOKEBH-UHFFFAOYSA-N	248.286	0.327	0	1	BCAF	
Oc1nncc2nc(C3CC4(COC4)C3)[nH]c12	586915747	REFVGAXGCNCDND-UHFFFAOYSA-N	232.243	0.953	0	1	BCAF	
COCC(=O)Cc1nc2ccnc(O)c2[nH]1	587563150	NFFJZEBYYBARJD-UHFFFAOYSA-N	221.216	0.422	0	1	BCAF	
Oc1nc(O)c2cc([C@H]3CCOC3)cnc2n1	587563254	QNEQYZVXKCWDEA-LURJTMIESA-N	233.227	0.940	0	1	BCAF	
O=C(O)C1=NN(c2ccccc2)C(=O)CC1=O	957741141	NQNMITVIAITJPN-UHFFFAOYSA-N	232.195	0.433	0	1	BCAF	
CC(C)[C@H](OC(=O)[C@H](O)C(C)C)C(N)=O	2356327433	AFQXBFSUWNVPRZ-SFYZADRCSA-N	217.265	0.056	0	1	BCAF	
C[C@@H]1[C@@H]2[C@H](C[C@@]1(C)O)OC(=O)[C@@]2(C)O	2356846851	ORCDXOHZCRZPRS-RFCKSZSTSA-N	200.234	0.070	0	1	BCAF	
CC(=O)N1CC=C[C@]1(C)C(=O)NCC1CC1	7992743	PZZZOEHAFRBCAO-GFCCVEGCSA-N	222.288	0.690	0	1	BCAF	
Cc1cccnc1NCP(=O)(O)O	78937560	YNMAAJNSXOJLMJ-UHFFFAOYSA-N	202.150	0.937	0	1	BCAF	in-vitro
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(N)c(N)cc2[nH]1	587234204	CUKRYLUMZXPBQL-WDSKDSINSA-N	245.286	0.577	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ncc[nH]c-2n1	587234976	KHYJOZFLCJWFQJ-RITPCOANSA-N	217.232	0.154	0	1	BCAF	
O=C1NC(=O)[C@H](c2cccs2)N2CCC[C@@H]12	96939104	FSYZESVNKFHPKZ-CBAPKCEASA-N	236.296	0.910	0	1	BCAF	
N=c1c(=O)[nH]nc2n1CCN2c1ccccc1	101435286	NGRIHJOEBQEXFF-UHFFFAOYSA-N	229.243	0.203	0	1	BCAF	
CCO[C@H](O)NC(=O)C(=O)c1cccs1	169693217	YMFQUEMUIGYBPS-VIFPVBQESA-N	229.257	0.359	0	1	BCAF	
O=C(O)COCc1nc2nc(Cl)c[nH]c-2n1	587562953	KDNMZISBPFVMJN-UHFFFAOYSA-N	242.622	0.559	0	1	BCAF	
CC(=CC[C@@]12C=C(CO)C[C@H]1OC2=O)CO	2356597132	VGNVWIDTLMLHBU-ZYHUDNBSSA-N	224.256	0.549	0	1	BCAF	
CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	13683237	JMNSLJOYNJARAF-UHFFFAOYSA-N	246.222	0.488	0	1	BCAF	
COC(=O)Cc1cc(=O)[nH]c2c1C(=O)CCC2	17193352	YEGRPPXXLNIGRK-UHFFFAOYSA-N	235.239	0.609	0	1	BCAF	
Nc1ccc(Cl)n[n+]1CCCC(=O)O	26502994	SIEZPKFLAYBFED-UHFFFAOYSA-O	216.648	0.470	0	1	BCAF	
CN(C)c1cncc([C@@H]2CN3CC[C@@H]2C3)n1	26825329	XOMBRYIGESEHHV-NXEZZACHSA-N	218.304	0.962	0	1	BCAF	
C[C@H]1O[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28564449	OYDIWJLZEXIHJY-DVVUODLYSA-N	249.266	0.586	0	1	BCAF	
CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@@H](C)N	95635629	YVNOSMHDDYFOEO-BDAKNGLRSA-N	230.308	0.729	0	1	BCAF	in-vitro
On1cc(C2CCNCC2)c(-c2cnc[nH]2)n1	96910959	FDERZHYNJLKECH-UHFFFAOYSA-N	233.275	0.978	0	1	BCAF	
NCC(=O)C[PH](O)(O)Cc1ccccc1	169713854	LRYIUMMJGZGCKI-UHFFFAOYSA-N	229.216	0.279	0	1	BCAF	
O=c1[nH]c(N2CCNCC2)nc2ccc(O)cc12	238732330	PQFJDASMYWTWCV-UHFFFAOYSA-N	246.270	0.038	0	1	BCAF	
CC(=O)OC[C@@H]1Cc2nccnc2CO1	238775662	VKWAZWHXIDFFQT-QMMMGPOBSA-N	208.217	0.481	0	1	BCAF	
C[C@@H]1C(=O)N2C[C@@H](SCCN)C[C@H]12	263614623	PCWOYVVHARUQFV-BIIVOSGPSA-N	200.307	0.298	0	1	BCAF	in-vitro
C[C@@H](O)Cc1nc2nc(Cl)c[nH]c-2n1	586893865	XHOBHYUKCUPLOI-SCSAIBSYSA-N	212.640	0.881	0	1	BCAF	
C[C@H](Cc1nc2cc(N)ncc2[nH]1)N(C)C	587191359	LLBSICMDJPGZTA-SSDOTTSWSA-N	219.292	1.033	0	1	BCAF	
CC1(C)O[C@H]2O[C@H]3CCC(=O)C[C@@]3(O)[C@H]2O1	1618212	CIZJVNWLOIYUJC-CKEKPRIKSA-N	228.244	0.347	0	1	BCAF	
CC[C@@H](CO)OCn1cnc2c(N)ncnc21	3648318	QJXCNFGHYLBSTA-ZETCQYMHSA-N	237.263	0.154	0	1	BCAF	
O=CN(O)C[C@H](Cc1ccccc1)C(=O)O	13530341	JLLYWHVRZCWYOH-JTQLQIEISA-N	223.228	0.778	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccc3c(c2)OCO3)O1	27872857	TZYLURNGAZGSOL-QMMMGPOBSA-N	221.168	0.723	0	1	BCAF	
CCOC(=O)[C@H]1C=C(Br)NO1	225795190	COGGSWRTKUTWCM-SCSAIBSYSA-N	222.038	0.689	0	1	BCAF	
COC(=CC(=O)O)[C@@H]1CO[C@@H](OC)[C@H]1C	2356478813	UCBPFDCJZXYAMS-NYNCVSEMSA-N	216.233	0.856	0	1	BCAF	
Nc1ccnc2c1ncn2[C@H]1CC[C@@H](CO)O1	5975137	XBERBBHLXKDBNU-IONNQARKSA-N	234.259	0.683	0	1	BCAF	
COc1cccc(C[C@@H]2CN=C(N)N=C2N)c1	13757713	FXSZBFQPEMALCX-SECBINFHSA-N	232.287	0.539	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2ccnc(N)c2[nH]1	587124841	PHBDDOYGELWSEK-XINAWCOVSA-N	209.228	0.898	0	1	BCAF	
Cc1cnc(N)nc1OCC(C)(C)CO	653741176	KSDLEEOLOILXMG-UHFFFAOYSA-N	211.265	0.765	0	1	BCAF	
CC=CC[C@H](C)[C@H](O)[C@@H](NC)C(=O)O	2356447689	AHQFCPOIMVMDEZ-YIZRAAEISA-N	201.266	0.622	0	1	BCAF	
CC[C@H](C)NC(P(=O)(O)O)P(=O)(O)O	13643262	YYRQOECREFNIAG-BYPYZUCNSA-N	247.124	0.014	0	1	BCAF	
CC[C@H]1C(=O)N2C=CN(C)C2=[N+](CC)C1=O	28265613	QZWJJYCHEBXDHC-MRVPVSSYSA-N	222.268	0.186	0	1	BCAF	
Cc1ccc2c(c1)S(=O)(=O)NCN2C	28656101	ZHFVESDBKCGUIB-UHFFFAOYSA-N	212.274	0.681	0	1	BCAF	
Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2	38305240	YYGBLBKESVVWBU-LLVKDONJSA-N	216.284	0.965	0	1	BCAF	
C/C=C(\CO)C(CC(=O)OC)CC(=O)OC	238779503	DWGRKRAQEDSHBP-XBXARRHUSA-N	230.260	0.667	0	1	BCAF	
O=C1CN=C2NC(Nc3ccccc3)=NC=C2N1	1772602657	RGDDYQDDKXQZSR-UHFFFAOYSA-N	241.254	0.427	0	1	BCAF	
CC1(C)C[C@@H]2CC[C@H](O)[C@H]2[C@H](CCO)N1	254129588	UPTXXERURBCTHP-XWLWVQCSSA-N	213.321	0.896	0	3	BCAF	
CNC(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1	1658316	RWBCUIZZTZMLLP-SKDRFNHKSA-N	234.255	0.926	0	1	BCAF	
COc1nc(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1C	26947545	HVGFZXHXFFJSCJ-IUCAKERBSA-N	238.243	0.006	0	1	BCAF	
O=C1C[C@@H](CC(=O)[C@@H]2CCCCC2=O)C(=O)N1	100933343	ZJDBFZOBSJODLA-HTQZYQBOSA-N	237.255	0.368	0	1	BCAF	
C[C@@H](O)C=C[C@@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2	2356534849	KENVUEOHDFOVNA-XEZLXBQYSA-N	240.299	0.813	0	1	BCAF	
O=C1O[C@@H](CO)Cc2c(O)ccc(O)c21	2356805765	ZWUDMMSALBLKBH-RXMQYKEDSA-N	210.185	0.172	0	1	BCAF	
CC[C@@H](O)/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2O	14723023	XJGANEFDEDYAJS-QPICXUTDSA-N	240.255	0.010	0	1	BCAF	
CN1C(=O)[C@H]2[C@H](c3ccncc3N2C)N(C)C1=O	29135682	REAWCTOZHAQDRA-VHSXEESVSA-N	246.270	0.465	0	1	BCAF	
COc1ccc(NC2=N[C@@H](CCN)CN2)cc1	66167069	HKWPIUWXNIFZLF-JTQLQIEISA-N	234.303	0.784	0	1	BCAF	
c1cc(N2CCOCC2)c2c[nH]nc2n1	66259416	PQNSEPUCIJQTJL-UHFFFAOYSA-N	204.233	0.795	0	1	BCAF	
Cc1cccnc1-c1nc(C(=O)O)c(O)c(=O)[nH]1	84704481	JWIHAEWYLOKBGZ-UHFFFAOYSA-N	247.210	0.544	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2cccnc2[nH]1	587260131	QWQICJRRSQMSCM-ZETCQYMHSA-N	234.259	0.911	0	1	BCAF	
O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@@H](O)CCN12	61959031	LWTPUEUGMKENFV-SDDRHHMPSA-N	233.267	0.699	0	3	BCAF	
CC[C@@H]1C(=O)N2C=CN(C)C2=[N+](CC)C1=O	28265617	QZWJJYCHEBXDHC-QMMMGPOBSA-N	222.268	0.186	0	1	BCAF	
O=C(NCCN1CCCCC1)P(=O)(O)O	72109712	RYOLSHSTDAURSO-UHFFFAOYSA-N	236.208	0.360	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(N)c(N)cc2[nH]1	587234201	CUKRYLUMZXPBQL-PHDIDXHHSA-N	245.286	0.577	0	1	BCAF	
O=C(O)C1=CN/C(=C/Cc2ccccc2)NC1=O	957723663	JHNVSRFNFVBIRO-XFFZJAGNSA-N	244.250	0.758	0	1	BCAF	
CO[C@@H]1O[C@H](C)C[C@]2([C@H](C)O)OC(=O)O[C@H]12	2356438106	RVHKNUCXGMWYPR-MGPZHUSASA-N	232.232	0.423	0	1	BCAF	
COc1c(C=O)c(CC(C)=O)cc(O)c1CO	2356872278	YQZQRPNWRDMVFU-UHFFFAOYSA-N	238.239	0.837	0	1	BCAF	
Cc1cc2nc(C(F)(F)F)nc(=O)n2[nH]1	104368625	RPZHMEJQODPOBH-UHFFFAOYSA-N	218.138	0.745	0	3	BCAF	
C/C=C/c1cc2c(c(=O)o1)C(=O)[C@H](O)[C@@H](C)O2	116449208	SDKXGAICTNHFCN-USOFOCCVSA-N	236.223	0.997	0	3	BCAF	
N[C@@H](CCCNC(=O)c1ccccc1)C(=O)O	13438247	NBIWOOWOUIOVBE-JTQLQIEISA-N	236.271	0.609	0	1	BCAF	
CC(=N)NC[C@@H](F)CC[C@@H](N)C(=O)O	13559428	JCNDIEMMUWNKKT-NKWVEPMBSA-N	205.233	0.103	0	1	BCAF	
CCCCNC1=N[C@H]2C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O1	26717188	NSMUZJFVLPCEBO-RCZSTQMZSA-N	242.319	0.261	0	1	BCAF	
CCCCCCNC(=O)OC[C@H](N)C(=O)O	58650987	XOZLSURLRCSCTN-QMMMGPOBSA-N	232.280	0.705	0	1	BCAF	in-vitro
COCCOC(=O)Cc1nc(O)cs1	169689931	QHMJNKOOEYITIT-UHFFFAOYSA-N	217.246	0.581	0	1	BCAF	
CC1(C)[C@H]2C[C@@](C)(O)[C@]1(C)[C@@H](O)[C@H]2O	200552260	GRLGJKOBRSOQMC-MZFCOBPBSA-N	200.278	0.525	0	1	BCAF	
C[C@@H]1C/C=C/[C@H](O)C/C=C/[C@@H](O)CC(=O)O1	205794855	WIRADFMHKYOZSJ-JSPNUBDVSA-N	226.272	0.936	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587122242	CBOMRNCOEWHLKD-UCORVYFPSA-N	210.216	0.075	0	1	BCAF	
NCCOCc1nc2ccnc(O)c2[nH]1	587246344	PSWRGGUFAADQRE-UHFFFAOYSA-N	208.221	0.139	0	1	BCAF	
CC[C@H](O)[C@@](C)(O)c1ccc(C)c(=O)o1	2356680612	NZUBKBRDWGWBNG-GZMMTYOYSA-N	212.245	0.927	0	1	BCAF	
CN(C)Cc1nc2cccc3c2n1CCNC3=O	13858429	QRQMULXVGGGLGB-UHFFFAOYSA-N	244.298	0.841	0	1	BCAF	in-vitro
CCN[C@H](NC(C)=O)C(=O)NCc1ccccc1	26494188	DOECPIYLTPSZTA-GFCCVEGCSA-N	249.314	0.375	0	1	BCAF	
C[C@@H]1SC(=O)[C@H]2CSCN2C1=O	27874347	QTWHVXCQSZHINS-CRCLSJGQSA-N	203.288	0.550	0	1	BCAF	
Oc1nc(S)nc2[nH]c([C@H]3CCOC3)nc12	586912557	HAAVJLLKVJQCHK-BYPYZUCNSA-N	238.272	0.851	0	1	BCAF	
C[C@@H]1C[C@@H]2C[C@H](O)C[C@H](O)[C@@H]2C(=O)O1	2356535338	VUWNQHJCILYZPN-XGQMLPDNSA-N	200.234	0.070	0	1	BCAF	
CCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@H]1O	2356658011	BFIDNRPVSXOGQW-FYLLDIAZSA-N	244.287	0.131	0	1	BCAF	
Nc1ccn([C@@H]2C[C@@H]3CCCN3O2)c(=O)n1	28338934	PHVHFYPJIAIFOW-CBAPKCEASA-N	222.248	0.124	0	1	BCAF	
CCOC(=O)[C@H](N)Cc1c(OCC)noc1C	40466540	IZOAXVQAWZRCGX-SECBINFHSA-N	242.275	0.815	0	1	BCAF	
CC(C)(C)OC(=O)N[C@@H](CCOCN)C(=O)O	95535195	JSXUDLNGIKKESM-ZETCQYMHSA-N	248.279	0.287	0	1	BCAF	
CCOC(=O)[C@]1(C(F)(F)F)N=C(NC)O1	4320622	FOCZKBWSSQNRCZ-LURJTMIESA-N	226.154	0.414	0	1	BCAF	
OC[C@H]1O[C@@H](n2ncc3cccnc32)C[C@@H]1O	28020307	WTWHNMXETYIAQS-IVZWLZJFSA-N	235.243	0.072	0	1	BCAF	
CCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	64513241	BJQVSFGGONZLMC-UTINFBMNSA-N	223.272	0.949	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@@H](N)[C@@H](C)O)=C(O)O	100388250	IRSAEHXOPPXTPF-XVMARJQXSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
COCC(=O)Cc1nc2cc(F)cnc2[nH]1	587563532	SXHXFZFIYIHHDC-UHFFFAOYSA-N	223.207	0.855	0	1	BCAF	
COC(=O)C(C)=CC=C[C@@](C)(O)[C@@H](C)O	2356654055	VRPFJYGFBAJGLE-MWLCHTKSSA-N	214.261	0.794	0	1	BCAF	
C[C@]12C[C@]13C(=O)OCC3=C[C@@]1(O)[C@H]2CC[C@H]1O	2356720876	MFKNNUJZDWQTMD-NELYUFSOSA-N	236.267	0.382	0	1	BCAF	
CNc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1	6481948	ODPGJSIBNBRBDT-JGVFFNPUSA-N	249.274	0.538	0	1	BCAF	
CNC(=S)NCCCn1nc(C)ccc1=O	27211377	PIBJUUVNOGKSLC-UHFFFAOYSA-N	240.332	0.036	0	1	BCAF	
O=C(O)CCc1cccc2c1CCN[C@H]2C(=O)O	28768216	RGITUQBYOAMNFM-GFCCVEGCSA-N	249.266	0.975	0	1	BCAF	
Nc1ncnc2c1ccn2[C@@H]1CC[C@H](O)[C@H]1O	253714187	ZBLFXLSZACFGJX-VGMNWLOBSA-N	234.259	0.070	0	1	BCAF	
N=c1[nH]cc2nc(-c3c(N)cccc3O)nc-2[nH]1	587249136	CKJMCVPEDQLRJY-UHFFFAOYSA-N	242.242	0.672	0	1	BCAF	
CCOC(=O)CCCNC=C(F)C(N)=O	2356598448	QAAAEDJZCPQXBB-UHFFFAOYSA-N	218.228	0.216	0	1	BCAF	
C[C@H]1CCC[C@@H]2N(C)C=C(C(N)=O)C(=O)N12	6037584	PDYZVPFJLHCRGG-IONNQARKSA-N	223.276	0.028	0	1	BCAF	
Nc1ncc(C[C@H](C(=O)O)c2cnc[nH]2)cn1	26259418	NJGUDXAPBJKTEW-ZETCQYMHSA-N	233.231	0.193	0	1	BCAF	
CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)CC	26954349	LMKBKBZKCHJCQA-SECBINFHSA-N	241.287	0.910	0	1	BCAF	
CCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323485	NBKWLHXOEANVKP-OFTGVCEQSA-N	245.363	0.647	0	1	BCAF	
CCOc1c(N2CCCC2)cnn(C)c1=O	169336454	KOMQBHBPQNLNNX-UHFFFAOYSA-N	223.276	0.779	0	1	BCAF	
O=C(O)c1nccc2c1OB(O)[C@H]1C[C@@H]21	1911576122	OFEUFMROXAQZOS-WDSKDSINSA-N	204.978	0.510	0	1	BCAF	
CO[C@H]1O[C@@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@@H]12	14963373	GSNRIRGBWBCNKC-NXRLNHOXSA-N	218.249	0.259	0	1	BCAF	
N=C(NO)NC[C@@H]1COC2(CCCCC2)O1	26402848	LTEBGXRFSARGHV-MRVPVSSYSA-N	229.280	0.565	0	1	BCAF	
O=C1c2nccnc2C(=O)N1Cc1ccccn1	40866247	YRUVGRFDWACWBV-UHFFFAOYSA-N	240.222	0.668	0	1	BCAF	
O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O	84655122	PVHBFZWAZPGILL-UHFFFAOYSA-N	246.144	0.946	0	1	BCAF	
NC(=O)COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2	101821196	ZGTMXUXEOQORGF-IWSPIJDZSA-N	211.261	0.841	0	1	BCAF	
N[C@@H](Cc1ccc(O)c(CC[18F])c1)C(=O)O	102206486	CZMWTWQTHUOMAN-UDDBGVOXSA-N	226.238	0.859	0	1	BCAF	
CS[C@@]12CCCO[C@@H](C(=O)N1C)N(C)C2=O	27855221	FZSFMHXUAYOSDU-WCBMZHEXSA-N	244.316	0.113	0	1	BCAF	
CC(=O)c1ccc(O)c(C[C@H](O)CO)c1	45168129	KJTSDPZGNRUWSP-JTQLQIEISA-N	210.229	0.491	0	1	BCAF	
CN(CCP(=O)(O)O)C(=S)S	95566017	XLJFHJYVHSIMDA-UHFFFAOYSA-N	215.236	0.311	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCCN1C[C@H]1CCOC1	103291825	OTZKTSPXBSGPRQ-YIXGCBLDSA-N	227.264	0.394	0	1	BCAF	
OC[C@@H]1CCC[C@@]2(CCC[C@H](CO)O2)O1	253665653	PXKFLKCUAWOFSE-OUAUKWLOSA-N	216.277	0.806	0	1	BCAF	
NC(=O)NCCC[C@H](N)c1nc2cccnc2[nH]1	587260229	UQGXHFOPGTUINR-ZETCQYMHSA-N	248.290	0.406	0	1	BCAF	
CCCC1=C/C(=C/[C@H](O)[C@@H](C)O)OC1=O	13482609	UBKACRCUIDSXLA-WGZKGSKHSA-N	212.245	0.895	0	1	BCAF	
CNC(=N)Nc1ccccc1C[C@@H](N)C(=O)O	13906212	DTVHKIMEQFHCIA-MRVPVSSYSA-N	236.275	0.207	0	1	BCAF	
CCOC(=O)/C(Cl)=C\c1cc(=O)[nH]c(=O)[nH]1	27524409	FBTVGKXKVNLZTO-ZZXKWVIFSA-N	244.634	0.206	0	1	BCAF	
CCC/N=c1\c(O)c(O)\c1=N/c1cccnc1	28223485	BWNOOXSDRGIVLD-TYPNBTCFSA-N	231.255	0.912	0	1	BCAF	
C[C@@]1(c2cccc(O)c2)NNC(=O)CO1	98084846	TUITUIWAVUZKLG-SNVBAGLBSA-N	208.217	0.216	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@H](N)[C@H](C)O)=C(O)O	100388237	IRSAEHXOPPXTPF-DSYKOEDSSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)[C@H](O)C(C)C	2356696056	HCJPXSNTTTZCOR-LPEHRKFASA-N	245.319	0.961	0	1	BCAF	
O=C(NCn1cnccc1=O)c1ccccc1	3358957	UJMDZFIVKVALIP-UHFFFAOYSA-N	229.239	0.631	0	3	BCAF	
COC(=O)C[C@@]1(O)C(=O)Nc2ccc(O)cc21	13460054	YPPHXVJCTQPTBV-NSHDSACASA-N	237.211	0.095	0	1	BCAF	endogenous,in-man
CC(=O)N[C@@H](O)C(=O)c1c[nH]c2ccccc12	14517534	KMUJHMYCVVYGRM-LBPRGKRZSA-N	232.239	0.805	0	1	BCAF	
COc1ncnc2c1ccn2COCCO	26184183	MYXLXOVCSVHVDO-UHFFFAOYSA-N	223.232	0.406	0	1	BCAF	
C[C@H](Nc1ccc(P(=O)(O)O)cc1)C(=O)O	53259884	LPUGVABXBRTZLJ-LURJTMIESA-N	245.171	0.375	0	1	BCAF	in-vitro
O=c1[nH]c(=O)c2c(C(F)(F)F)cc(=O)oc2[nH]1	84733703	NQKYKZWAKRTULC-UHFFFAOYSA-N	248.116	0.188	0	1	BCAF	
N=C(CC[P@@](=O)(O)CCC(=O)O)C(=O)O	169723278	QOVGSZPMPTXZHL-UHFFFAOYSA-N	237.148	0.226	0	1	BCAF	
O[C@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@]3(OCCCN31)[C@H]1[C@H]5[C@@H]4[C@H]12	299811356	LYKRXSOAZPJOIH-PJPLMLIWSA-N	231.295	0.495	0	1	BCAF	
S=C(S)N[C@@H]1CN2CCC1CC2	299844496	ANRSSEBRVAHJMI-SSDOTTSWSA-N	202.348	0.885	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(C(=N)N)cc2[nH]1	587197173	KTUYATHSAILABY-UHFFFAOYSA-N	245.286	0.478	0	1	BCAF	
COC(=O)[C@@H]1C[N@]1[C@H](C(=O)OC)C(C)C	1857546862	BCTWIURBSTWDKB-LAEOZQHASA-N	215.249	0.041	0	1	BCAF	
CC(C)(C)[C@@H](N)C1=NC(=C2N=CN=N2)NO1	1857620533	IYVLTNOUIJHPBZ-YFKPBYRVSA-N	222.252	0.914	0	1	BCAF	
O[C@H]1C2CN3CN(C2)CC1(c1ccccc1)C3	19325437	JOSZBXZBTFMEPS-QRMWWUJWSA-N	230.311	0.504	0	3	BCAF	
O=C1[C@@H]2C[C@@H](CN2)N1c1ccc(Cl)nc1	28708986	TVCNOQBUBFLZMX-YUMQZZPRSA-N	223.663	0.812	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1CC(O)=NN1Cc1ccccc1	103265532	VXVABNPSPHUZHX-ONGXEEELSA-N	249.270	0.544	0	1	BCAF	
CC(=O)N1N=C(c2cccnc2)O[C@@H]1C	103295362	CXYLHKYADOJKRR-MRVPVSSYSA-N	205.217	0.968	0	1	BCAF	
CCCCNC1CN(c2cc[nH]c(=N)n2)C1	1857604196	RIADRHAEWOJFOQ-UHFFFAOYSA-N	221.308	0.467	0	1	BCAF	
COC(=O)c1cnn2c1n[n+]([O-])c1ccccc12	1649385	ASGFAWZELWBIOH-UHFFFAOYSA-N	244.210	0.303	0	1	BCAF	
CN1C[C@H](C2=NCCN2)Oc2ccc(CO)cc21	13518801	NHUFNBSQNJEASQ-GFCCVEGCSA-N	247.298	0.378	0	1	BCAF	
NCCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1	14972802	BVRMCKUFYXTZJR-UHFFFAOYSA-N	246.270	0.101	0	1	BCAF	
C[C@]1(CO)C[C@@]1(F)n1cnc2c(N)ncnc21	28707929	DOYGGDVUCWUNAW-NXEZZACHSA-N	237.238	0.433	0	1	BCAF	
COC(=O)[C@H]1COC(=O)C2=C(C)C[C@@H](O)[C@@H]21	1857595289	DWVPHQXOFWUBOQ-OOZYFLPDSA-N	226.228	0.030	0	1	BCAF	
O=C1C[C@@H]2O[C@]3(CC[C@H](CCO)O3)C[C@@H]2O1	2356325337	OFTGDDQXCKMIBF-UYAYMFIHSA-N	228.244	0.349	0	1	BCAF	
COc1cccc2c1C[C@@H]1C(=O)N(C)CC(=O)N21	13553905	ZJOTVAYTCJHWQQ-SNVBAGLBSA-N	246.266	0.425	0	1	BCAF	
CC(=O)N[C@H]1CC2(CCN(C)CC2)O[C@H]1C	13741198	PLBXTZUSCKEVEQ-ONGXEEELSA-N	226.320	0.764	0	1	BCAF	
OC[C@H]1CCCC2(CCC[C@H](CO)O2)O1	26167087	PXKFLKCUAWOFSE-DIOIDXFWSA-N	216.277	0.806	0	1	BCAF	
COc1ccc(C(=O)O)c(CCO)c1CO	40918189	HEGWSFZSDYSBCC-UHFFFAOYSA-N	226.228	0.421	0	1	BCAF	
CS(=O)(=O)CCCCCNCCCN	96282268	MZTHCZWYSRFFNK-UHFFFAOYSA-N	222.354	0.140	0	1	BCAF	
C/C=C(/C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@H]1CO	257437883	HQARVRYBUBTANR-YHTXKQJMSA-N	239.315	0.951	0	1	BCAF	endogenous,in-man
CCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@@H](O)[C@@H]1O	2356658013	BFIDNRPVSXOGQW-SVDPJWKOSA-N	244.287	0.131	0	1	BCAF	
C[C@H](O)C[C@@H](O)CC=C[C@@H](O)CC=CC(=O)O	2356792898	GYCNQRMRQBSBDH-AXFHLTTASA-N	244.287	0.456	0	1	BCAF	
CC(C)=CCNC1=NC=NC2=NC=N[C@H]21	5854235	XVVUABVHOSCDJP-QMMMGPOBSA-N	203.249	0.792	0	1	BCAF	biogenic
CC1(C)N=C(N)N=C(N)N1c1ccccc1N	28253026	XBDYUJWBTZEGOU-UHFFFAOYSA-N	232.291	0.454	0	1	BCAF	
C[C@H]1C[C@H](O)N(CCN2CCCC2)C(=S)N1	103200671	SZDLUXOKTJTNCV-UWVGGRQHSA-N	243.376	0.369	0	1	BCAF	
CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O	299857206	DWVKVUXOQWIDLK-UHFFFAOYSA-N	244.250	0.995	0	1	BCAF	
COc1nccc2nc(CC3OCCO3)[nH]c12	586908855	SWNHGXCTNCPBCY-UHFFFAOYSA-N	235.243	0.882	0	1	BCAF	
Nc1nccc2nc([C@H](N)C3CC3)[nH]c12	587255767	QNKJXWLVOSNKAG-SSDOTTSWSA-N	203.249	0.950	0	1	BCAF	
COC(=O)/C=C1/NN(C)C(=O)c2ccccc21	957698201	JTFUOFUXDWEZFQ-JXMROGBWSA-N	232.239	0.791	0	1	BCAF	
CC(C)=Cc1nc(N2CCN(C)CC2)[nH]c(=N)n1	1857601929	SJYYBLLDALREIY-UHFFFAOYSA-N	248.334	0.459	0	1	BCAF	
C[C@@H]1C[C@@H]2C[C@H](O)C[C@H](O)[C@H]2C(=O)O1	2356535336	VUWNQHJCILYZPN-DFTQBPQZSA-N	200.234	0.070	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H]([C@@H](C)O)C2	2356695685	QXXDPFSWPOEYTB-HZGVNTEJSA-N	238.239	0.869	0	1	BCAF	
CC[C@@H](O)[C@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356722797	PQXNDMCJKYKTCM-PSASIEDQSA-N	238.239	0.950	0	1	BCAF	
Nc1nsc(-c2ccc(CO)c(CO)c2)n1	84845463	QHRKPXIKJYTEFI-UHFFFAOYSA-N	237.284	0.772	0	1	BCAF	
CC[C@H](C)[C@@H](CO)Nc1nc(N)ncc1OC	205300417	CARLDIVYSBQROQ-JGVFFNPUSA-N	240.307	0.886	0	1	BCAF	
Cc1cc(=O)ccn1CCCC[C@H](N)C(=O)O	238753161	KDGLQQMZRURUHE-NSHDSACASA-N	238.287	0.739	0	1	BCAF	
Cc1ccc2c(c1)n(O)c(CCO)n[n+]2=O	377820003	GFSDKTQTSARTSF-UHFFFAOYSA-N	222.224	0.031	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2ccnc(N)c2[nH]1	586925996	LMFUFVQOUKYTDV-HYXAFXHYSA-N	238.272	0.555	0	1	BCAF	
NCCOCc1nc2ccc(C(N)=O)cc2[nH]1	587246892	YJABACGLGCZNIY-UHFFFAOYSA-N	234.259	0.137	0	1	BCAF	
C[n+]1ccn(CCOC(=O)c2ccccc2O)c1	653716062	ZDCUKVFRAPOLSJ-UHFFFAOYSA-O	247.274	0.875	0	1	BCAF	
C[C@@H]1OC[C@@H]2[C@H](C[C@H]3C(=O)C[C@H]2N3C)[C@H]1CO	2356469975	JXWVFTVEPDABMO-FAFNCHIJSA-N	239.315	0.292	0	1	BCAF	
COc1ccc2c(c1)[C@]1(C[C@H](O)CO1)C(=O)N2C	199240785	ZKDJONAYMCZFQH-ISVAXAHUSA-N	249.266	0.648	0	3	BCAF	
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC(=O)C[C@H]2C	84154062	OBKKJIQNSYTIOB-VPZHOCMTSA-N	240.255	0.623	0	1	BCAF	biogenic,in-vitro
N[C@H](CS(=O)(=O)c1cccs1)N=O	957908094	LJDXLZIVCMBACB-YFKPBYRVSA-N	220.275	0.573	0	1	BCAF	
CNC(=O)c1ccc(C(=O)O)cc1NC(=N)N	3591737	BXEJVSHCAXSLIH-UHFFFAOYSA-N	236.231	0.050	0	1	BCAF	
O=C(O)/C=C/C=C/CC[C@@H](O)C[C@@H](O)CCO	14781133	ILXMCVVGRWTBIT-AQIOQAFDSA-N	244.287	0.458	0	1	BCAF	in-vitro
COc1ccc(/C=C2/NC(=S)N(C)C2=O)cn1	474606079	HDYAYYZYPOYSCE-VMPITWQZSA-N	249.295	0.778	0	1	BCAF	
COC(=O)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2n1	587247297	YGMMCNUFHNMLKJ-BQBZGAKWSA-N	246.270	0.949	0	1	BCAF	
C[C@H]1OC(=O)c2c(O)ccc(CO)c2[C@@H]1O	2356594716	ZHWRNRQCZZTGIO-GPXNAGAYSA-N	224.212	0.477	0	1	BCAF	
C(CNC1CCNCC1)CNC1CCNCC1	13604292	TVKIQDZXLBOEDA-UHFFFAOYSA-N	240.395	0.060	0	1	BCAF	
O=C(O)[C@H](CC1CCNCC1)c1cnc[nH]1	26256833	DLGFDVPVEWXPED-SECBINFHSA-N	223.276	0.968	0	1	BCAF	
O=Cc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	29057651	ASCNKGFNSZUSRC-UHFFFAOYSA-N	248.629	0.982	0	1	BCAF	
C[C@@]12CC[C@](C)(O1)[C@@H](C(=O)O)[C@@H]2C(=O)O	169289738	LOIACBOKCRBDOQ-ZHYWTAKUSA-N	214.217	0.729	0	1	BCAF	
NC(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2	169294877	ZGTMXUXEOQORGF-HLTSFMKQSA-N	211.261	0.841	0	1	BCAF	
C/C=C/[C@H]1C=C[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)C(C)=O	238761106	ZUVDWANJVVXNTN-HRULLVCRSA-N	226.272	0.036	0	1	BCAF	
CC(=O)Cc1nc2nc(O)nc(O)c2cc1C	587560823	HCJNGFLWLZVSDT-UHFFFAOYSA-N	233.227	0.876	0	1	BCAF	
CO[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587562142	ZQJVNCIOUFZCLJ-LURJTMIESA-N	219.200	0.680	0	1	BCAF	
CC(C)[C@H]1CC(=O)N(CN2CCOCC2)C1=O	1772579190	DRNCBBYYEDBSQE-SNVBAGLBSA-N	240.303	0.307	0	1	BCAF	
COC(=O)/C=C/C[C@H]1OCCC[C@@H]1O	28459364	SWLRXZMLHCEDKG-NKLAAFKVSA-N	200.234	0.646	0	1	BCAF	
CO[C@@H]1C[C@@H]2N(C1)[C@H]1CCC3=CC(=O)O[C@]32C1	86049233	SVYROKQERVRPBO-SRRSOLGSSA-N	235.283	0.864	0	1	BCAF	
O=Cc1ccc2occ(-c3nnn[nH]3)c(=O)c2c1	169335550	GUBDQSAJQDQTTQ-UHFFFAOYSA-N	242.194	0.786	0	1	BCAF	
N[C@]1(c2nc3ccc(CO)cc3[nH]2)CCOC1	587248250	JRGOIEDFJWGMQV-GFCCVEGCSA-N	233.271	0.630	0	1	BCAF	
O=c1ccncn1-c1cccc(-c2nn[nH]n2)c1	621485719	HNPRGDHXRCPOJT-UHFFFAOYSA-N	240.226	0.413	0	1	BCAF	
CCNC(=S)Nc1cc(-n2ccnn2)ncn1	1772584882	DREGLNZUABIHLC-UHFFFAOYSA-N	249.303	0.364	0	1	BCAF	
O=C(O)c1nonc1NCn1cccn1	1857607841	JNIKMMAQKAEOSI-UHFFFAOYSA-N	209.165	0.034	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H]([C@H](O)[C@@H](O)C=CC)[C@H]1O	2356350056	TZSUTYGFBYSHBU-QNWJLWSRSA-N	240.299	0.402	0	1	BCAF	
O=c1c(O)ccc(CCCCO)c(O)c1O	13775898	VQPDZDVXMREHOR-UHFFFAOYSA-N	226.228	0.479	0	1	BCAF	
Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O	28970441	VTAVRVCPEAWQKL-UHFFFAOYSA-N	243.270	0.350	0	1	BCAF	
CCN1CNS(=O)(=O)c2ncc(C)cc21	40874813	RWXNBCXZQQPXIU-UHFFFAOYSA-N	227.289	0.466	0	1	BCAF	
CSCC[C@H](N)C(=O)NC(C)=C(O)O	100387549	QBYJQSQFZTTYNR-LURJTMIESA-N	220.294	0.488	0	1	BCAF	endogenous,in-vitro
CNC(=O)[C@H]1C[C@H]2OCC[C@@H]2N(CC2CC2)C1	299843115	MMMVEYXHOJKYFV-SDDRHHMPSA-N	238.331	0.622	0	1	BCAF	
N[C@]1(c2nc3nc(Cl)c[nH]c-3n2)CCOC1	587247221	MJXHPSSDKDKXKF-SECBINFHSA-N	239.666	0.532	0	1	BCAF	
N[C@H](Cn1c(=O)oc2ccccc21)N=O	957698434	CIWIKBSRWAAZPC-QMMMGPOBSA-N	207.189	0.646	0	1	BCAF	
CC=C(C)C(=O)O[C@H]1C[C@@H]2C(CO)=CCN2C1	2356329990	NTPPHLOCCPNXRD-NWDGAFQWSA-N	237.299	0.871	0	1	BCAF	
CC(C)N1C(=O)N(C)[C@@H]2[C@H]1N(C)C(=O)N2C	526476	YUUKQCUBWIBWJV-SFYZADRCSA-N	226.280	0.412	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/C[C@@]1(F)CO	28638834	DEWVDXMTCPEVBN-LGIFSFGNSA-N	235.222	0.354	0	1	BCAF	
O=C(O)C1=C[C@@H](OC(C(=O)O)C(=O)O)CCC1	29229862	GDCNICQVNHOHQI-LURJTMIESA-N	244.199	0.104	0	1	BCAF	
C/C(=C\C[C@@]12C=C(CO)C[C@@H]1OC2=O)CO	145371553	VGNVWIDTLMLHBU-MJRMITDOSA-N	224.256	0.549	0	1	BCAF	
CC(C)(C)NC[C@@H](O)COc1ncns1	169342366	UVZLDUJLNXPYJK-SSDOTTSWSA-N	231.321	0.666	0	1	BCAF	
COc1ccc(/C=C2/NC(=O)NC2=O)cn1	474608007	LIAACNJALSXRCE-QPJJXVBHSA-N	219.200	0.271	0	1	BCAF	
Nc1ccc(Cc2nc3cnnc(O)c3[nH]2)cn1	587255083	XNCIBCDBOWQCLW-UHFFFAOYSA-N	242.242	0.627	0	1	BCAF	
COC(=O)c1ccc2c(c1)O[C@@H](O)C(=O)N2	1857598386	VAICOHVOKRVSDI-SNVBAGLBSA-N	223.184	0.123	0	1	BCAF	
CC(=O)N[C@@H]1CCCCN(C(C)C)C1=O	199719386	CKZUWIQSTGMUGL-SNVBAGLBSA-N	212.293	0.912	0	3	BCAF	
Nc1ccc2nc(N3CCNCC3)cnc2c1	25967852	SRSFLPMRIQTMOV-UHFFFAOYSA-N	229.287	0.622	0	1	BCAF	
CCCC(=O)N1C[C@H]([C@H](C)COC(C)=O)C1=O	26377172	ZRQMYUXMKJRPSF-PSASIEDQSA-N	241.287	0.971	0	1	BCAF	
Nc1nc2c(=O)[nH]cnc2n1Cc1ccccc1	26500524	UKSFYWIMCRRBDH-UHFFFAOYSA-N	241.254	0.750	0	1	BCAF	
CCCCCCNC[C@@H](N)P(=O)(O)O	653916378	JREUTUCRLBCPNH-QMMMGPOBSA-N	224.241	0.619	0	1	BCAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1[C@@H]1OC(=O)C=C[C@H]1O	2356480807	RTPJTLADTXRGCF-DHXUVTFWSA-N	248.278	0.975	0	1	BCAF	
NC(=O)CSc1nnc(-c2ccoc2)o1	1378730	CFIBFLNHNYTZDW-UHFFFAOYSA-N	225.229	0.907	0	3	BCAF	
COc1cc2c(cc1O)C(=O)C[C@H](C(N)=O)O2	28468820	HDSCPJICFVTWEW-SNVBAGLBSA-N	237.211	0.220	0	1	BCAF	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CC[C@H]1N2N=O	71318802	JKMBIVPNXHVCBT-KVFPUHGPSA-N	242.231	0.093	0	1	BCAF	
CCNc1n[n+](=O)c2cc(OC)ccc2n1O	90460117	QVEGVTDWVFBTQA-UHFFFAOYSA-N	237.239	0.629	0	1	BCAF	
COC(=O)C12C([C@@H]3C=C[C@H]1O3)[C@H]1C=C[C@H]2O1	105483692	FZOLXPHPIQXHQV-HTMQMQGDSA-N	220.224	0.436	0	1	BCAF	
CCSCC[C@H](NC(=O)[C@H](C)N)C(=O)O	145381449	AISCZALZKQQQKX-BQBZGAKWSA-N	234.321	0.046	0	1	BCAF	in-vitro
CC[C@H](O)C[C@H](O)CC[C@H]1OC(=O)[C@@H]1C	238784373	VPQIWJPLJXTRDO-UTINFBMNSA-N	216.277	0.850	0	1	BCAF	
CCO/C(O)=C(\C(C)=N)[C@H]1CC(=O)NC1=O	254095640	FVDPRFBYEPTAKA-VMQAIQDGSA-N	226.232	0.495	0	1	BCAF	
CC(C)n1cc2c(C(N)=O)nc(N)nc2n1	299868164	RAVXYIJUKCPXFE-UHFFFAOYSA-N	220.236	0.088	0	1	BCAF	
CNC(=O)c1c(O)nc2cnccc2c1O	1857569856	JDFLZZCQYRAWON-UHFFFAOYSA-N	219.200	0.401	0	1	BCAF	
O=C(C=Cc1ccc(O)cc1)OC(CO)CO	2356514408	FFUFAQREPMLRLE-UHFFFAOYSA-N	238.239	0.302	0	1	BCAF	
COc1ncc2nc(C)c(=O)n(C3CC3)c2n1	4238809	SAYDZQKTAFAYBQ-UHFFFAOYSA-N	232.243	0.838	0	1	BCAF	
NC1=NC(=O)C[C@H](c2ccc(F)cc2)N1	20134730	WDWGKCXMGPQXJD-MRVPVSSYSA-N	207.208	0.701	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@H](OCc2ccncc2)N1	27562888	BQMMFNPBAHKKRR-JTQLQIEISA-N	244.258	0.570	0	1	BCAF	
Cc1ccnc(-n2[nH]cc(-n3ccnn3)c2=O)c1	43195430	OCFRILXPXYIVOK-UHFFFAOYSA-N	242.242	0.450	0	1	BCAF	
COC(=O)[C@@H](N)Cn1ccn(C)c1=S	169332529	VTWKHHXMQAFARY-LURJTMIESA-N	215.278	0.056	0	1	BCAF	
OC[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1	587560796	KUAUMWHCKADRTH-LURJTMIESA-N	247.254	0.533	0	1	BCAF	
CN1C(=O)CO[C@@H]2CN(Cc3cccnc3)C[C@H]21	2356286271	FUAVICRODUMZEO-VXGBXAGGSA-N	247.298	0.123	0	1	BCAF	
O=C(O)C=C[C@H](O)CCCCCCO	2356581187	OAKQXDBQNMCTKD-SECBINFHSA-N	202.250	0.931	0	1	BCAF	
COC[C@@H]1CCCC[C@@H]1OS(N)(=O)=O	12473243	QJWLNBMIFURHSR-YUMQZZPRSA-N	223.294	0.412	0	3	BCAF	
COC1=CC(=O)O[C@@H](/C=C/C(=O)O)[C@@H]1C	40861783	GJUNORWHWDKCEM-FWDZIHJBSA-N	212.201	0.719	0	1	BCAF	
CN(C)C(=O)Cc1nc2c(Cl)ncnc2[nH]1	587197142	KEGHGXSBGIMMQN-UHFFFAOYSA-N	239.666	0.637	0	1	BCAF	
N[C@@]1(c2nc3cnc(Cl)[nH]c-3n2)CCOC1	587246257	FGNXRAARJRFPCO-VIFPVBQESA-N	239.666	0.532	0	1	BCAF	
CCNC(=O)[C@H](C(N)=O)c1ccccc1	299853452	KKQYKAJVNLLLGM-VIFPVBQESA-N	206.245	0.392	0	1	BCAF	
OC[C@H]1CCc2cc3c(O)nc(O)nc3nc21	587560117	BKOGZRFQSCZUTN-ZCFIWIBFSA-N	233.227	0.458	0	1	BCAF	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O	958527415	VKMXVTLNUZXRBP-RITPCOANSA-N	203.242	0.951	0	1	BCAF	
COC(=O)[C@@H]1C[N@@]1[C@H](C(=O)OC)C(C)C	1857546860	BCTWIURBSTWDKB-DKCNOQQISA-N	215.249	0.041	0	1	BCAF	
OC[C@H]1C[C@@H](F)[C@@H](n2cnc3cncnc32)O1	1842563	FDVQUYZZLFRUIS-XSSZXYGBSA-N	238.222	0.444	0	1	BCAF	
O=c1[nH]c2nc[nH]c2c(=O)n1C1CCCC1	13473613	IBCDFVYWAHQNAA-UHFFFAOYSA-N	220.232	0.528	0	1	BCAF	in-vivo
C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@]1=O	13683890	FXAMBWMILDAFOW-YDEXJTGXSA-N	203.307	0.574	0	1	BCAF	
Cc1nc2c(N)ncnc2n1[C@@H]1CC[C@@H](CO)O1	26742656	LIAOFCWIQKHVLG-YUMQZZPRSA-N	249.274	0.387	0	1	BCAF	
O=C1[C@H]2C[C@@H]3CC[C@]2(O3)[C@@H]2OCCCN12	36386573	QIZJFSJXVDBGGC-GISOBZBCSA-N	209.245	0.513	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OC)nc2[nH]1	587233832	AWSKZKQGBVHFQR-NKWVEPMBSA-N	246.270	0.816	0	1	BCAF	
O=C1CC[C@H]2Cc3cc(CO)c(CO)cc3CN12	1857545568	AKEFIEHUIVCTTD-ZDUSSCGKSA-N	247.294	0.718	0	1	BCAF	
CCCCN1C[C@@H](N2CCCC2)CS1(=O)=O	96021063	IQJPXMNBPCLIHP-LLVKDONJSA-N	246.376	0.896	0	3	BCAF	
Cc1nc2[nH]c(=O)c(=O)[nH]c2c(C)c1Cl	26659270	CRQJSZDHUTZIPP-UHFFFAOYSA-N	225.635	0.882	0	1	BCAF	
COc1nc(C[C@H]2CCCO2)cc(=O)n1C	27521025	CBDMAEXODJLIMR-SECBINFHSA-N	224.260	0.510	0	1	BCAF	
CN(CCO)CCC(=O)c1ccncc1	45335786	LJNQQPPTOUGCBY-UHFFFAOYSA-N	208.261	0.579	0	1	BCAF	
Nc1ncc2[nH]c(-c3ccc(CO)cc3)nc2n1	586895583	NZBGLRMUMODNTH-UHFFFAOYSA-N	241.254	1.094	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2c(N)ccnc2[nH]1	586900633	IANNHEYOKOAPFG-QMMMGPOBSA-N	236.275	0.592	0	1	BCAF	
Cc1cc(=O)n2ncc([C@@H](N)N=O)c2[nH]1	958004512	IDQTZYNIGMDLKM-ZETCQYMHSA-N	207.193	0.055	0	1	BCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H](C)C[C@@H](O)C=C1	2356327786	IGZKYXHLVMUBGS-LSJOCFKGSA-N	240.255	0.727	0	1	BCAF	
CN1C[C@H](N)C[C@H]1c1nc(-c2ccncc2)no1	2356862020	UWBQXFGDMKZXGC-ZJUUUORDSA-N	245.286	0.836	0	1	BCAF	
O=C1CCN(Cc2ccccc2)CCN1CCO	12466718	CUWNKIIILFKDLN-UHFFFAOYSA-N	248.326	0.713	0	3	BCAF	
O=C(NC1CC1)c1c(O)[nH]c(=S)[nH]c1=O	17214001	DHSICKBMNGDWFI-UHFFFAOYSA-N	227.245	0.030	0	1	BCAF	
C[C@H](c1cccc(C(=N)N)n1)C1OCCO1	26272388	TZPKYHIINBXJOW-SSDOTTSWSA-N	221.260	0.842	0	1	BCAF	
Cc1nc2c(N3CCC(N)CC3)ncnc2[nH]1	29051080	VNNDRKUYJKCTAU-UHFFFAOYSA-N	232.291	0.589	0	1	BCAF	
CN1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21	95894675	MIKIZKWFQLOEBP-SDDRHHMPSA-N	204.273	0.871	0	1	BCAF	
C=C(NC(C)=O)c1nc2ccc(C(=N)N)cc2[nH]1	587203867	PDASLUIAELTCRG-UHFFFAOYSA-N	243.270	0.954	0	1	BCAF	
O=C1OCC[C@H]1c1ccc2c(O)nc(O)nc2n1	587564077	YQRIZSSEBFEYLW-YFKPBYRVSA-N	247.210	0.467	0	1	BCAF	
N[C@@H](CS(=O)(=O)Cc1ccc(F)cc1)N=O	957654758	ITSHQRSYYPPAHL-SECBINFHSA-N	246.263	0.792	0	1	BCAF	
CC(=O)N1CCC=C2C([C@H](C)O)=C[C@H](O)[C@H]21	2356747010	IYMNSGJJJFXKDP-QILRFPOHSA-N	223.272	0.215	0	1	BCAF	
Cc1nn(CCO)c(C)c1[C@H]1C=C[C@@H](N)C1	2356850067	PNZSIYGCURZFIB-WDEREUQCSA-N	221.304	0.863	0	1	BCAF	
COC[C@@H]1CCC[C@H]1OS(N)(=O)=O	12473144	BTSJTIFVRAJBJV-NKWVEPMBSA-N	209.267	0.022	0	3	BCAF	
CC(C)=CC(=O)OC[C@@H]1[C@H](O)CN2CCC[C@@H]12	14455349	BZRLPHQZAKGEOT-SDDRHHMPSA-N	239.315	0.951	0	1	BCAF	
CS(=O)(=O)CCc1ccc(C(=N)N)cc1	28391579	LHWOWMGXVMMZJY-UHFFFAOYSA-N	226.301	0.558	0	1	BCAF	
COC1=C(O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	29405345	IRFTYLPNPVDEBK-FSPLSTOPSA-N	230.216	0.479	0	1	BCAF	
C[C@@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2	34458281	KCLMUIFNZXEZFL-QSTVBVQNSA-N	242.315	0.604	0	1	BCAF	
CC(=O)NCCCC[C@@H](N)C(=O)N1CCCC1	207278376	IUYHTSIHYRNPTR-LLVKDONJSA-N	241.335	0.243	0	1	BCAF	
C/C(=C/C[C@@]1(O)C[C@H](C)OC1=O)CO	238770354	XAOIFHGRVSLGQX-NPELTSOQSA-N	200.234	0.382	0	1	BCAF	
CC(C)c1nnc2nnc(N3CCCC3)nn12	1772573004	BQZOMKCAVHLWBE-UHFFFAOYSA-N	233.279	0.638	0	1	BCAF	
CCOC(=O)C1=CC[C@@H]2C(=O)N(CC)C(=O)[C@H]12	169340413	BGUYAIUOFIANID-CBAPKCEASA-N	237.255	0.501	0	3	BCAF	
CCc1n[nH]c(=O)n1-n1c(C)ccc1C	1649674	IAEPBIXACNQAEC-UHFFFAOYSA-N	206.249	0.864	0	1	BCAF	
CCCN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	101479083	VAVSUFCIZJQGPX-HNBLOZHYSA-N	237.255	0.263	0	1	BCAF	
COc1cncc2nc(C[C@@H]3COCCO3)[nH]c12	586910275	OCGJNRJMXFILIU-MRVPVSSYSA-N	249.270	0.924	0	1	BCAF	
CC(=CC[C@]12C=C(CO)C[C@H]1OC2=O)CO	2356597131	VGNVWIDTLMLHBU-PWSUYJOCSA-N	224.256	0.549	0	1	BCAF	
C[C@H]1Cn2c(O)nc3cccc(c32)CN1CCO	6495354	CYAOZECYIGUAMM-VIFPVBQESA-N	247.298	0.938	0	1	BCAF	
COc1cc(N2CCCNCC2)cnc1OC	13703980	LUAQATCGUQIPIE-UHFFFAOYSA-N	237.303	0.899	0	1	BCAF	
Clc1nnn([C@@]23CCCN(CC2)C3)n1	13725058	IYZLGYYQGSTAMQ-QMMMGPOBSA-N	213.672	0.521	0	1	BCAF	
CC(=O)OC[C@@H](C)[C@H]1CN(C(C)=O)C1=O	26375709	TWPALAPCKZMGFE-HZGVNTEJSA-N	213.233	0.191	0	1	BCAF	
COc1cc2c(cc1OC)-c1n[nH]c(=O)n1CC2	84617088	WHOBJOLPCYTFIX-UHFFFAOYSA-N	247.254	0.812	0	1	BCAF	
Cc1ccccc1NNc1cc(=O)[nH]c(=O)[nH]1	169343208	KSJYOGAKGMQZOR-UHFFFAOYSA-N	232.243	0.811	0	1	BCAF	
CC(=O)SCC(=O)N1CCCC[C@H]1C(=O)O	653733692	KBIYMYNHZRTYHN-QMMMGPOBSA-N	245.300	0.732	0	1	BCAF	
O=c1cc(O)c2ccc(F)cc2[nH]c1=O	16463	ZAZQJJXYILGMQL-UHFFFAOYSA-N	207.160	0.733	0	1	BCAF	in-vivo
C[C@@H]1O[C@H](n2cnc3c(N)nccc32)C[C@@H]1O	29215957	QNALDDKSDOJILC-XVYDVKMFSA-N	234.259	0.682	0	1	BCAF	
NCCCCC(NC(=O)[C@H]1CCCN1)=C(O)O	69487799	RXEUOUNFLYSHKR-MRVPVSSYSA-N	243.307	0.269	0	1	BCAF	endogenous,in-vitro
N[C@@H](c1nc2ccc(CO)cc2[nH]1)C1COC1	587255953	WFPVFZHBWISNSC-LLVKDONJSA-N	233.271	0.701	0	1	BCAF	
N[C@@H](CN1C(=O)COc2ccccc21)N=O	957698447	RMNCJMKTWNWTJZ-SECBINFHSA-N	221.216	0.463	0	1	BCAF	
Cn1c2ncccc2n2c(=O)cc(O)cc12	5932641	BDQBPXMWPHGVGH-UHFFFAOYSA-N	215.212	0.892	0	1	BCAF	
O[C@H]1CN[C@H](CCNc2ccccc2)[C@@H]1O	26500913	HAOLJUHRPKTQFK-WOPDTQHZSA-N	222.288	0.182	0	1	BCAF	
COc1cc(C[C@](C)(O)CF)nc(OC)n1	28655534	JWTLARHBZXWLKK-JTQLQIEISA-N	230.239	0.757	0	1	BCAF	
COc1c(CO)c(O)cc2c1C(=O)CC[C@H]2O	31161304	DICVWFCLSXLYKU-MRVPVSSYSA-N	238.239	0.903	0	1	BCAF	
O=C1CCCN1[C@@H]1CC(CN2CCCC2)=NO1	36427433	XHVBOXISNREGDV-LBPRGKRZSA-N	237.303	0.807	0	1	BCAF	
CCS[C@H]1NN=C(c2ccncc2)N1N	45260222	FFUGWQHZZVNHDW-VIFPVBQESA-N	223.305	0.559	0	1	BCAF	
CCCC1(CCC)NC[C@@H](O)[C@@H](O)[C@H]1CO	89456069	GZJQITPDATVFSD-MXWKQRLJSA-N	231.336	0.259	0	1	BCAF	
Cc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1	143825500	RRZQDCABUJVEJJ-UHFFFAOYSA-N	247.254	0.188	0	1	BCAF	
[O-][n+]1nc(N2CCCC2)[n+]([O-])c2ccccc21	169294433	FZKHFYLSBOGBAW-UHFFFAOYSA-N	232.243	0.102	0	1	BCAF	
CCc1cc(=NC(=O)c2nccnc2N)cc[nH]1	1857580472	JTVHFDMEUPVGOW-UHFFFAOYSA-N	243.270	0.690	0	1	BCAF	
O=C1C=C[C@@H](O)N1C(=O)CCc1ccccc1	2356424490	PXEVZSYBBRKIJW-GFCCVEGCSA-N	231.251	0.863	0	1	BCAF	
COCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	4140976	SUEBFWQGCXCPLS-DTIDVZRVSA-N	235.283	0.830	0	1	BCAF	
O=C(O)c1nc(-c2nccs2)nc(O)c1O	13683432	NEMMZANCTYVVNM-UHFFFAOYSA-N	239.212	0.710	0	1	BCAF	
Nc1cc(-c2ccccc2)nn(CC(=O)O)c1=O	29553947	GESBVJCJZQKZGS-UHFFFAOYSA-N	245.238	0.577	0	1	BCAF	
O=C(O)CO/C=C1\NC(=O)c2ccccc2N1	957725140	CWQVMUCTEVTFLY-UITAMQMPSA-N	234.211	0.742	0	1	BCAF	
CC(C)(O)C=CC1=C[C@H](O)[C@@](C)(O)C[C@@H]1O	2356495919	KLZSJMCXTDLPSF-NHCYSSNCSA-N	228.288	0.116	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H]([C@H](O)C[C@H]2C[C@@H]2O)O1	2356612122	UWAPUEALJOJXHQ-ZSOJELSESA-N	230.304	0.437	0	1	BCAF	
OCCOCn1cnc2c(S)nc(F)nc21	28635943	UPUUVYPBGSVLJC-UHFFFAOYSA-N	244.251	0.221	0	1	BCAF	
C[C@H]1[C@@H](c2cccc(O)c2)[C@@]1(N)C(=O)O	29215544	DSHSYRJOPQVLHN-DQBIJJQNSA-N	207.229	0.908	0	1	BCAF	
C[C@H](N)COCCO[C@@H](C)COC[C@@H](C)N	87528317	RDSVPKGMYHANML-AXFHLTTASA-N	234.340	0.119	0	1	BCAF	in-vitro
CC(C)CN1C(=O)C2=NC=NC2=NC1=S	95557775	OPNWLAHHKIDKHQ-UHFFFAOYSA-N	222.273	0.651	0	1	BCAF	
O=C1NS(=O)(=O)c2cccc3c2N1CC3	196687191	MIKKSTQXSZURNV-UHFFFAOYSA-N	224.241	0.461	0	1	BCAF	
N[C@@H](CC(=O)NCc1ccccc1)N=O	957680130	CJWZERGGCIKXIN-SECBINFHSA-N	207.233	0.744	0	1	BCAF	
N=C1NC(=O)C(=Cc2ccc(O)cc2)N1	2356422556	PZMLZQIKCWTTJV-UHFFFAOYSA-N	203.201	0.387	0	1	BCAF	
O=C1NCC[C@]12C(=O)Nc1ccccc12	12726358	JLTRIORYVIOIIR-LLVKDONJSA-N	202.213	0.396	0	3	BCAF	
CC(=O)OCCN[C@@H]1CCCc2o[nH]c(=O)c21	13803358	YQMGUDBTCMLBJG-MRVPVSSYSA-N	240.259	0.498	0	1	BCAF	
CCC[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@H](O)[C@@H]1O	29042249	BFIDNRPVSXOGQW-AZIMCRLHSA-N	244.287	0.131	0	1	BCAF	
O=C1CCC(c2ccc3c(c2)CC(=O)N3)=NN1	29545191	WXQSPVFHVLTAFJ-UHFFFAOYSA-N	229.239	0.795	0	1	BCAF	
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC1=O	38869033	CWFHBXSYJWIDIY-UWVGGRQHSA-N	241.335	0.145	0	1	BCAF	
CNC(=S)NCc1cnc2ccccn12	45316381	VLOLIFDXVNITOH-UHFFFAOYSA-N	220.301	0.928	0	1	BCAF	
CCN1C(=O)C[C@H](c2cccc(C(N)=O)c2)C1=O	263621215	XGUUYQHDALENIF-SNVBAGLBSA-N	246.266	0.648	0	1	BCAF	in-vitro
COCC(=O)Cc1nc2ncc[nH]c-2n1	587562897	IQUXOZTWTOGDBP-UHFFFAOYSA-N	206.205	0.063	0	1	BCAF	
C[C@H]1CO[C@H](C)CN1C(=O)C[C@H](N)N=O	957691072	FUBYZJPWFGWRGI-XLPZGREQSA-N	215.253	0.064	0	1	BCAF	
C[C@H]1OC(=O)c2cc(O)cc(O)c2[C@H]1O	2356642966	APTILXZOKTWIKG-MOFOKWOHSA-N	210.185	0.690	0	1	BCAF	
COC(=O)c1ccc(OP(=O)(O)O)cc1	13441021	QXDAHMLCXRMHBX-UHFFFAOYSA-N	232.128	0.945	0	1	BCAF	
CCOCCc1noc([C@H]2CN=CNC2)n1	13761767	JDDYKFQIIBEOOL-UHFFFAOYSA-N	224.264	0.364	0	1	BCAF	
CC(C)(C)C(=O)OCOC(=O)C1=CCNCC1	26742585	YVIHCEXQAJNSKX-UHFFFAOYSA-N	241.287	0.996	0	1	BCAF	
CCc1nc(C(=O)N(C)CC(N)=O)cs1	82073919	ROCGHTYHUXGNSM-UHFFFAOYSA-N	227.289	0.263	0	1	BCAF	
COC(=O)Cc1c[nH]c(=O)c2cccn12	653784935	YRUAPFBYYMMWBK-UHFFFAOYSA-N	206.201	0.343	0	1	BCAF	
C[C@@H]1O[C@@H](O[C@H](C)CC[C@@H](C)O)[C@@H](O)C[C@H]1O	36386607	IIHKPFPJXRXZQS-XZPZHEHLSA-N	248.319	0.409	0	3	BCAF	
CCCn1[nH]cc(SC)c(=O)c1=O	8680822	QNHMUKSKRPFYNI-UHFFFAOYSA-N	200.263	0.669	0	1	BCAF	
NC(=O)c1c2n(c3ccccc13)CCNCC2	13535397	DMNQQBQWVGBRRM-UHFFFAOYSA-N	229.283	0.886	0	1	BCAF	
C[C@@H]1Nc2ncc(Cl)cc2S(=O)(=O)N1	45390961	JDUOVBWJFUJHPO-SCSAIBSYSA-N	233.680	0.785	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H]([C@@H](C)O)C2	238788163	QXXDPFSWPOEYTB-MUWHJKNJSA-N	238.239	0.869	0	1	BCAF	
CC(=O)N[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587556613	XZNMCRHAJOXWDH-SSDOTTSWSA-N	246.226	0.169	0	1	BCAF	
Nc1ccnc2[nH]c(COCC(=O)O)nc12	587563611	VMSGERQRDUPRNR-UHFFFAOYSA-N	222.204	0.141	0	1	BCAF	
CCNC(=S)Nc1nccc(-n2ccnc2)n1	1772617196	XPGNAWTZNKWNPP-UHFFFAOYSA-N	248.315	0.969	0	1	BCAF	
CN1C(=N)NC(=Cc2ccc3c(c2)OCO3)C1=O	2356333287	PKEDBIGNILOTHW-UHFFFAOYSA-N	245.238	0.753	0	1	BCAF	
CC(=O)S[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	3974496	BXZDULYKEZVEEK-ULAWRXDQSA-N	249.244	0.009	0	1	BCAF	investigational
O=C(O)CCCCNC(=O)/C=C/c1c[nH]cn1	14516339	SHSMVDHCOXDVDR-SNAWJCMRSA-N	237.259	0.794	0	1	BCAF	
NC(=O)c1cc2ccccc2o/c1=N/O	101437889	UOBXYGAKWAHOFH-ZRDIBKRKSA-N	204.185	0.822	0	1	BCAF	
O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1	101570297	JYUTVPNZUICOSN-DTWKUNHWSA-N	206.245	0.714	0	1	BCAF	
N[C@@H]1CC[C@H](c2nc3c(O)ncnc3[nH]2)C1	587247378	QNDFYOYGQJFDDO-NTSWFWBYSA-N	219.248	0.653	0	1	BCAF	
COc1cc(C=CC(N)=O)cc(OC)c1O	2356645814	GFDHKVZSFFTEST-UHFFFAOYSA-N	223.228	0.908	0	1	BCAF	
CC=CC1=CC(=C[C@@H](O)[C@@H](C)O)OC1=O	2356742850	GHAQSPHOVQZZBH-GMSGAONNSA-N	210.229	0.671	0	1	BCAF	
CC(C)Nc1nc(NC(C)C)nc(N(C)N)n1	477505	PSTAMZMBSQUCPU-UHFFFAOYSA-N	239.327	0.822	0	3	BCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1O[C@@H]1C	11677409	SPKNARKFCOPTSY-NXZMPTJDSA-N	212.201	0.187	0	1	BCAF	in-man
CN1CN(C)S(=O)(=O)c2ncccc21	13555672	BIEUWAKZMBRDGP-UHFFFAOYSA-N	213.262	0.109	0	1	BCAF	
CC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1	26662697	NNJMNNJYXQFQMM-AHYBDNRGSA-N	235.283	0.558	0	1	BCAF	
CCOC(=O)N1C(=O)[C@H](CC)[C@@H]1OCC(=O)O	27634198	OMUXCKSOEVJWBW-RCOVLWMOSA-N	245.231	0.439	0	1	BCAF	
CC1(C)[C@@H](CS(=O)(=O)O)OC(=O)N1Cl	71341488	SYUZMDCVNAWBEH-SCSAIBSYSA-N	243.668	0.627	0	1	BCAF	
C[C@@H](O)Cc1nc2cc(N)c(N)cc2[nH]1	586892591	RZINZNSAPGWTNT-RXMQYKEDSA-N	206.249	0.651	0	1	BCAF	
Nc1cc2nc(C[C@@H]3COCCO3)[nH]c2cn1	586910915	TZTAHNXTTHJQST-SSDOTTSWSA-N	234.259	0.498	0	1	BCAF	
O=C1CCN2C(=O)c3ccccc3N[C@H]12	957743263	OSEUOLZAODDSSO-JTQLQIEISA-N	202.213	0.853	0	1	BCAF	
C/C=C/[C@@H](O)CCCC(=O)NCC(=O)O	1561528186	KBXQZANBYPQWLX-BYDTYLDUSA-N	215.249	0.295	0	1	BCAF	
COC(=O)C1=CO[C@H](OC)[C@@H]2[C@H](C)C(=O)C[C@H]12	2356451406	FMNHMHWTXQBGKO-JHNVEQIOSA-N	240.255	0.887	0	1	BCAF	
CC[C@H]1C(=O)OC[C@@H]1C=C1C(=O)NC(=O)N1C	2356517509	MIIPHTPXCTWLLA-NKWVEPMBSA-N	238.243	0.251	0	1	BCAF	
C[C@@H]1CC=C[C@@H](O)CC=C[C@H](O)CC(=O)O1	2356593782	WIRADFMHKYOZSJ-MXWKQRLJSA-N	226.272	0.936	0	1	BCAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	28826404	ZLJHYEBMWQWJFY-OEZYJKACSA-N	223.272	0.947	0	1	BCAF	
CS(=O)(=O)N1CCNc2ccccc2C1	34858119	SHDQXBOSUJDQDB-UHFFFAOYSA-N	226.301	0.874	0	1	BCAF	
CCCCCCN[C@H]1C=C[C@H](O)[C@H](O)[C@@H]1O	40743368	GFQKBOCHLORJPB-YFKTTZPYSA-N	229.320	0.177	0	1	BCAF	
N[C@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1	40836627	CBRFIYYAVQBBMO-NEPJUHHUSA-N	231.299	0.218	0	1	BCAF	
COc1cc(C(=O)O)cc(O)c(OC)c1=O	473101522	JVJOQVSQKJEIFF-UHFFFAOYSA-N	226.184	0.468	0	1	BCAF	
C[C@H](O)Cc1nc2cc(N)c(N)cc2[nH]1	586892592	RZINZNSAPGWTNT-YFKPBYRVSA-N	206.249	0.651	0	1	BCAF	
CN1C[C@@H]2C[C@H](O)[C@H]1CN2Cc1ccccc1	653865374	WYLWIGGYRROFHU-MJBXVCDLSA-N	232.327	0.936	0	1	BCAF	
CC(C)(C)[C@H](N)C1=NC(=C2N=CN=N2)NO1	1857620532	IYVLTNOUIJHPBZ-RXMQYKEDSA-N	222.252	0.914	0	1	BCAF	
CC(=O)N[C@H](C(=O)NCc1ccccc1)N(C)C	26489621	ZCZMNZXYYPTYJM-LBPRGKRZSA-N	249.314	0.327	0	1	BCAF	
CCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@]2(C)O	39042513	FJESLRIHRJETRJ-SREGZZRCSA-N	242.271	0.500	0	1	BCAF	
NC(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1	587248321	MTOIRYQIPJDKCW-LBPRGKRZSA-N	246.270	0.236	0	1	BCAF	
CCC[C@H](O)C/C=C/C(=O)NCC(=O)O	1561528271	ZRSVXMIWKPRFQW-HFSLJOEWSA-N	215.249	0.295	0	1	BCAF	
C[C@@H](O)CCCCC(=C=O)NCC(=O)O	1561528272	ZWSYNMIHTCQVON-MRVPVSSYSA-N	215.249	0.317	0	1	BCAF	
COC1=CC(=O)O[C@H]([C@H](O)CC[C@@H](C)O)C1	2356523189	JNGSJLQFQBDUEC-QNSHHTMESA-N	230.260	0.354	0	1	BCAF	
CCC[C@H](O)[C@H](O)C=CC(=O)NCC(C)C	2356574550	DVFBBRGYRFXMCJ-WDEREUQCSA-N	229.320	0.837	0	1	BCAF	
COc1ccc(C=CC(=O)NCCN)cc1	2356682609	OEKQOOXZEPCVGM-UHFFFAOYSA-N	220.272	0.783	0	1	BCAF	
CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O	73312502	QXMWYSKIURBMJB-IUCAKERBSA-N	244.360	0.769	0	1	BCAF	in-vitro
Nc1n[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	100804198	SUVOILPTBXHTOK-UHFFFAOYSA-N	246.148	0.103	0	1	BCAF	
NC/C=C\Cn1cnc2c(Cl)nc(N)nc21	103294106	UHSMQZGEPOZTPE-UPHRSURJSA-N	238.682	0.577	0	1	BCAF	
CN1C(=O)/C(=C\c2ccncc2)NC1=S	137632674	JDACHDZDQXSNEZ-SOFGYWHQSA-N	219.269	0.769	0	1	BCAF	
Cc1nccc2[nH]c(C[C@H](O)CC(=O)O)nc12	586890150	NBDQVKUNOIFPIZ-ZETCQYMHSA-N	235.243	0.644	0	1	BCAF	
CCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1O	1857576838	VVSJXRAJHKIKMQ-NGWVKSOJSA-N	226.272	0.936	0	1	BCAF	
O=C1NCC[C@@H](O)c2cc(Br)[nH]c21	2356853792	RJBUUAPHWOFATA-RXMQYKEDSA-N	245.076	0.944	0	1	BCAF	
C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cccnc2O1	29489006	JHSRNEOFJDWUIU-KBUNVGBDSA-N	233.227	0.287	0	1	BCAF	
NC1=NC=NC2=N[C@H](c3ccc(Cl)cc3)NN12	34446202	FZPHKECYCDNIIP-QMMMGPOBSA-N	248.677	0.871	0	1	BCAF	
C[C@]12CCCC(=O)C1=Nc1c(nc(N)[nH]c1=O)N2	98209588	FFUUFCSJQNSUEJ-NSHDSACASA-N	247.258	0.362	0	1	BCAF	in-vitro
CC(=O)C[C@]1(O)C(=O)Nc2ccc(O)cc21	103256337	JNXRZVNFMRLPEZ-LLVKDONJSA-N	221.212	0.511	0	1	BCAF	
CC[C@H]1COC[C@@H]1CN/C(=C/[N+](=O)[O-])NC	103291961	QHEYTIZEWKNEBW-YZSFECFPSA-N	229.280	0.544	0	1	BCAF	
Cc1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2n1	586890903	PORNOPZIOXXVOT-ZETCQYMHSA-N	235.243	0.644	0	1	BCAF	
N=c1[nH]cc2nc(-c3c[nH]ccc3=N)nc-2[nH]1	587248732	CNMTWQIGFYCOFL-UHFFFAOYSA-N	227.231	0.192	0	1	BCAF	
COC(=O)c1ccc(N(O)NC#N)cc1	2356823387	GMDHCMAOCPIINE-UHFFFAOYSA-N	207.189	0.654	0	1	BCAF	
COc1cc(C(=N)N)c(OC)cc1C[C@H](C)N	25981206	YOQFMMMXNWVHDS-ZETCQYMHSA-N	237.303	0.878	0	1	BCAF	
COC(=O)c1ccc(OC)c(CO)c1CCO	40847480	BWXDJZGITKPCLY-UHFFFAOYSA-N	240.255	0.509	0	1	BCAF	
O=C(O)c1cccc(OCCO)c1C(=O)O	96911032	NJCXYFWDKLMERT-UHFFFAOYSA-N	226.184	0.454	0	1	BCAF	
COC(=O)c1noc2c1CN(C(C)=O)CC2	169310165	VWHBHHJDGTZJAK-UHFFFAOYSA-N	224.216	0.366	0	1	BCAF	
CC=CC[C@H](C)[C@@H](O)[C@H](NC)C(=O)O	2356447688	AHQFCPOIMVMDEZ-XHNCKOQMSA-N	201.266	0.622	0	1	BCAF	
NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2	3244523	ZGTMXUXEOQORGF-DJLDLDEBSA-N	211.261	0.841	0	1	BCAF	
CCN1C(=O)/C(=C\c2ccc(O)nc2)NC1=S	474610078	ZXPJEHMDNZQIJH-VMPITWQZSA-N	249.295	0.865	0	1	BCAF	
O=C(O)C1(c2ccc3c(O)nc(O)nc3n2)CC1	587561804	WHKSIZHBVHILQS-UHFFFAOYSA-N	247.210	0.552	0	1	BCAF	
O=C1OCC[C@@H]1c1ccc2c(O)nc(O)nc2n1	587564076	YQRIZSSEBFEYLW-RXMQYKEDSA-N	247.210	0.467	0	1	BCAF	
CC(=O)Nc1ccc(C(=O)O)cc1CC(N)=O	3591754	RLMZPGZZIDPRAX-UHFFFAOYSA-N	236.227	0.371	0	1	BCAF	
O=C1CNC(=O)/C(=C/c2c[nH]c3ccccc23)N1	6020229	QHMQUIKWOVYDKF-WZUFQYTHSA-N	241.250	0.755	0	1	BCAF	
Cc1cn2ccnc2c(N2CCNCC2)n1	11422382	IRBSSAXKBQBWNC-UHFFFAOYSA-N	217.276	0.447	0	1	BCAF	
O=C(OCc1ccccc1)[C@H]1CN=CNC1	27871809	JMMSIYKMDNGODL-UHFFFAOYSA-N	218.256	0.978	0	1	BCAF	
C/C=C/C=C/C1=C(C(C)(O)O)COC1=O	39018819	QDTFECJFZJEECZ-VNKDHWASSA-N	210.229	0.673	0	1	BCAF	
COc1ccc2c(c1C=O)C[C@H](O)OC2	40914717	INJWUWJSNSDWTL-LLVKDONJSA-N	208.213	0.899	0	1	BCAF	
NC[C@H](O)COc1ccc(O)c2c1CCCC2	169319517	OWOFOKYBMMGGRU-VIFPVBQESA-N	237.299	0.969	0	1	BCAF	
CC[C@@H](C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12	222392160	NSBSOFPYQQNEGC-ADEWGFFLSA-N	239.315	0.951	0	1	BCAF	
CO[C@@]12C[C@]3(C)O[C@H]4O[C@]3(O)C[C@@H]1[C@H]4CO2	238784020	KCAAGBCFVTYDEV-VFZPANTDSA-N	228.244	0.219	0	1	BCAF	
Cc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C	299866247	VNQPCKMVGJKTJH-ZJUUUORDSA-N	234.255	0.495	0	1	BCAF	
O=C1CC[C@@H]2Cc3cc(CO)c(CO)cc3CN12	1857545567	AKEFIEHUIVCTTD-CYBMUJFWSA-N	247.294	0.718	0	1	BCAF	
CC(=CC=C[C@@](C)(O)[C@@H](C)O)C(=O)O	2356699446	TYYVOCXVAZZZSN-PSASIEDQSA-N	200.234	0.705	0	1	BCAF	
CCNc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-]	103068090	QVMSVONROPAWFZ-UHFFFAOYSA-N	224.195	0.073	0	1	BCAF	
C[C@@H]1[C@H]2C=CC=C[C@H](O2)[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1O	238773626	RTPJTLADTXRGCF-PNQJMIKCSA-N	248.278	0.975	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(OC)ncc2[nH]1	587236171	UBYXSUGOGKVXKJ-RQJHMYQMSA-N	246.270	0.816	0	1	BCAF	
Cc1cc(N)c2c(c1)C(=O)CC(CO)(CO)O2	587404140	ODBPZMVMMFDDMJ-UHFFFAOYSA-N	237.255	0.266	0	1	BCAF	
COC1(OC)C(N=O)=C(NO)CC[C@@H]1O	103975988	ZLFMBNPLWXDEHZ-LURJTMIESA-N	218.209	0.087	0	3	BCAF	
Nc1nc(N)c2ncn([C@H]3CCC[C@H]3CO)c2n1	5975223	ZJDARMHFLVJVAY-BQBZGAKWSA-N	248.290	0.324	0	1	BCAF	
C[C@H]1SC(=O)[C@@H]2CSCN2C1=O	27874344	QTWHVXCQSZHINS-UHNVWZDZSA-N	203.288	0.550	0	1	BCAF	
O=c1oc(CO)c(CO)c2cc(O)cc(O)c12	95589495	BMXXWGOJVOYVJX-UHFFFAOYSA-N	238.195	0.189	0	1	BCAF	
CCOC(=O)/C=C(/CC(=O)O)C(=O)O	95620587	ANIDMCPGEUWERH-PLNGDYQASA-N	202.162	0.035	0	1	BCAF	endogenous,in-man
Cc1nncc([C@H]2CN3CCC2CC3)n1	13894289	BYZBXCQUWZLYHZ-JTQLQIEISA-N	204.277	0.989	0	1	BCAF	
NC(=O)CC[C@@H](Nc1ccc(O)cc1)C(=O)O	15261253	SKLQABVRGGRTIT-SECBINFHSA-N	238.243	0.523	0	1	BCAF	endogenous,in-man
CC(C)[C@@H](O[P@](=O)(O)[C@H](C)N)C(=O)O	82158371	OZBNANISNMSURR-PHDIDXHHSA-N	225.181	0.602	0	1	BCAF	
O=COCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	238755404	STQOBYHJCGFHLC-MNOVXSKESA-N	248.282	0.398	0	1	BCAF	
Cc1ccc(C)c2[nH]c([C@@H](O)[C@@H](O)CO)nc12	586886884	CHYRBIZWQMDILL-KWQFWETISA-N	236.271	0.566	0	1	BCAF	
N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O	1857633571	KQMWEHCJOIORDW-BQBZGAKWSA-N	245.256	0.130	0	1	BCAF	
COC(=O)C1=C[C@@H](O)[C@H](OC(C)=O)CC1	2356658644	ZEQHTIZCTRWTEP-RKDXNWHRSA-N	214.217	0.172	0	1	BCAF	
CC[C@@H](O)[C@@]1(C)C=C(CC(C)=O)C(=O)N1	2356702415	CEEWYMUGZHCIKV-MWLCHTKSSA-N	211.261	0.551	0	1	BCAF	
C[C@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O	13879081	ZNKRNBMMTYREOQ-SVNGYHJRSA-N	246.303	0.165	0	3	BCAF	
C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1	14636792	LSLSZASQWJAEHT-GUBZILKMSA-N	244.287	0.563	0	1	BCAF	in-vitro
CCOC(=O)/C(C)=C/c1cnn(C)c(=O)c1	28825789	WCXQFOUKVIHWGV-VMPITWQZSA-N	222.244	0.747	0	1	BCAF	
CC(=O)c1ccc(O)c(C[C@@H](O)CO)c1	45168131	KJTSDPZGNRUWSP-SNVBAGLBSA-N	210.229	0.491	0	1	BCAF	
COc1cccc2c1C[C@@H]1CNCCN1C2=O	96908050	YCDSZCGMPUCYDQ-SECBINFHSA-N	232.283	0.665	0	1	BCAF	
CC[C@@H](C)[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O	100386992	IYCTVLIARMANPW-SVGQVSJJSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
Oc1nc(O)c2cc3c(nc2n1)[C@H]1O[C@H]1CC3	587562894	MKKOZJXZIGCCNU-XPUUQOCRSA-N	231.211	0.822	0	1	BCAF	
COCCc1noc(C2=CCCN(C)C2)n1	13820177	MFLXHEWDNHGBIH-UHFFFAOYSA-N	223.276	0.977	0	1	BCAF	
C[C@@H](CNC[C@H](C)O[N+](=O)[O-])CO[N+](=O)[O-]	45498372	QFGCXMYREPTWNE-BQBZGAKWSA-N	237.212	0.017	0	1	BCAF	
Cn1nnnc1Sc1ncnc2[nH]cnc12	98084879	KVQLKZQDOWBYQZ-UHFFFAOYSA-N	234.248	0.028	0	1	BCAF	
CN1C=c2[nH]c3c(O)cccc3c2=CC1	2356839704	LXFDGARQYZUFAC-UHFFFAOYSA-N	200.241	0.337	0	1	BCAF	
CO[C@@H](C)CO[C@H](C)CO[C@@H](C)CO	31703624	WAEVWDZKMBQDEJ-LPEHRKFASA-N	206.282	0.824	0	1	BCAF	
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C	5116023	JGULMIZILIGJNC-UHFFFAOYSA-N	236.275	0.388	0	1	BCAF	
CC1(C)O[C@H]2[C@H](O)CN3CCS[C@H]3[C@@H]2O1	5923129	YMPIJENZXNREPV-XAVMHZPKSA-N	231.317	0.256	0	1	BCAF	
CN(C)CCOc1no[n+]([O-])c1-c1ccccc1	27523624	AKJPCYYHGRWHRX-UHFFFAOYSA-N	249.270	0.915	0	1	BCAF	
COCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	40846855	VLVLJEGJXYYEAL-SSDOTTSWSA-N	238.196	0.588	0	1	BCAF	
CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1N	218996363	PKEDBIGNILOTHW-XBXARRHUSA-N	245.238	0.543	0	1	BCAF	
CCNC(=O)CCc1nc2ccnc(N)c2[nH]1	587229674	BBWRFRJNXNDLEB-UHFFFAOYSA-N	233.275	0.609	0	1	BCAF	
N[C@]1(c2nc3cc(F)cnc3[nH]2)CCOC1	587248132	DZJNMGQOXMNHNR-SNVBAGLBSA-N	222.223	0.671	0	1	BCAF	
O=c1nc2[nH]c(=S)[nH]c2c2n1CCS2	13756650	FKSKBFFPDBVMOE-UHFFFAOYSA-N	226.286	0.888	0	1	BCAF	
COc1ccc2nc3n(c(=O)c2c1)CC[C@H]3O	146832004	MLGIKNSFMKMAAB-SNVBAGLBSA-N	232.239	0.842	0	1	BCAF	
CN(Cc1ccc(F)cc1)c1cc(=O)c(=O)[nH][nH]1	205766919	YAVXFJCVIMSMCC-UHFFFAOYSA-N	249.245	0.839	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cccnc2[nH]1	587236338	UVISMMHYKOSDPR-RQJHMYQMSA-N	216.244	0.807	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@@H]1O[C@@H]1CC3	587562891	MKKOZJXZIGCCNU-HTRCEHHLSA-N	231.211	0.822	0	1	BCAF	
CC=CC1=C([C@@H](O)[C@@H](O)CC)COC1=O	2356541133	OSXQNTNIPHVDFK-VHSXEESVSA-N	212.245	0.548	0	1	BCAF	
O=C(O)CCCCC[C@@](O)(CC(=O)O)C(=O)O	85588225	WYDMQWDFTNHRRF-SNVBAGLBSA-N	248.231	0.312	0	1	BCAF	in-vitro
CN(O)c1c(NCCc2ccccc2)c(=O)c1=O	101514419	DENRHHWOGNSPJQ-UHFFFAOYSA-N	246.266	0.763	0	1	BCAF	
CN1C=CN(CCS(C)(=O)=O)C1=CN=O	1857562451	UYJGLIBVYSAUJF-UHFFFAOYSA-N	231.277	0.315	0	1	BCAF	
CCCCN=c1[nH]c(=N)[nH]c2c1CN(C)CC2	1857771015	WQXDGXIFONOSOZ-UHFFFAOYSA-N	235.335	0.511	0	1	BCAF	
CC(=O)N[C@@H](C(=O)NCc1ccccc1)N(C)C	26489617	ZCZMNZXYYPTYJM-GFCCVEGCSA-N	249.314	0.327	0	1	BCAF	
Cc1nc2ncnn2c2c1CCN2C[C@@H](C)O	28019493	UMDUCNFTLXWYAA-SSDOTTSWSA-N	233.275	0.176	0	1	BCAF	
Cc1ccc2ccc(C(=O)NCCO)c(O)c2n1	40880751	YZIHFFJVHFKJDV-UHFFFAOYSA-N	246.266	0.971	0	1	BCAF	
NS(=O)(=O)NCc1c[nH]c2ccccc12	49111405	UOAMWNADOJFQOW-UHFFFAOYSA-N	225.273	0.461	0	1	BCAF	
COc1cncc2nc(COCC(=O)O)[nH]c12	587563196	PGNSTSKMNYAOHO-UHFFFAOYSA-N	237.215	0.568	0	1	BCAF	
C[C@@H]1C[C@H](O)C=C[C@H](O)CCC(=O)O1	2356427537	DKWZZACTRIWLJJ-HRDYMLBCSA-N	200.234	0.380	0	1	BCAF	
CC[C@H](C)C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12	2356473685	NSBSOFPYQQNEGC-WCQGTBRESA-N	239.315	0.951	0	1	BCAF	
COC(=O)Cc1cc(=O)oc2c1C(=O)CCC2	1620514	XBVPBYSDEREVKC-UHFFFAOYSA-N	236.223	0.874	0	1	BCAF	
C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	25980150	XIUCRMDWTGSKBJ-HOCYRETQSA-N	200.190	0.339	0	1	BCAF	
CC[C@@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1	28539406	IQBNPOCCTRIDCK-IMSYWVGJSA-N	216.277	0.850	0	1	BCAF	
COC(=O)[C@H]1[C@H]2CNC[C@H](C2)c2cccc(=O)n21	36079894	ASHKGQSWULXZOV-YGOYTEALSA-N	248.282	0.269	0	1	BCAF	
CCO[P@@](C)(=O)OC[C@H](N)C(=O)O	58649429	SCPXXJJSRSCUSM-VPROBKIXSA-N	211.154	0.274	0	1	BCAF	in-vitro
CC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	102675508	WCRIKJOQMRFVPX-GHMZBOCLSA-N	232.283	0.814	0	1	BCAF	
CC[C@@H](O)C/C=C/CC(=O)NCC(=O)O	1561528256	YJAKETZIMWSAQN-MPJRPATESA-N	215.249	0.295	0	1	BCAF	
O=C1NC(=O)/C(=C/c2cnccn2)S1	1857606925	BJNWVNOGIZUTLR-UTCJRWHESA-N	207.214	0.801	0	1	BCAF	
O=C(O)C1=C[C@@H](O)CN(Cc2ccncc2)C1	96910951	JXEDKBDVORYXJR-LLVKDONJSA-N	234.255	0.269	0	1	BCAF	
O=c1cccc2n1C[C@@H]1C[C@H]2C[N+](=O)C1	238742293	LMAYKAKDOYDPIY-BDAKNGLRSA-N	205.237	0.744	0	1	BCAF	
C[C@@H]1C(=O)N2C[C@H](SCCN)C[C@@H]12	263614625	PCWOYVVHARUQFV-RNJXMRFFSA-N	200.307	0.298	0	1	BCAF	in-vitro
O=C(O)[C@H]1[C@H](c2nc3cccnc3[nH]2)[C@H]1C(=O)O	587969862	AUKXNPQTITXFGX-POBXSPIYSA-N	247.210	0.457	0	1	BCAF	
CC(C)C[C@H](N)C(=O)NC(=C(O)O)[C@H](C)O	69487373	RXEZGYNSRRXKTR-BQBZGAKWSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
NC(=O)N1CC[C@@H](O)[C@@H]1Cc1cccnc1	299841865	ANSYAMCQUHSKNP-VHSXEESVSA-N	221.260	0.138	0	1	BCAF	
COCC(=O)Cc1nc2cnccc2[nH]1	587563801	XJVWGAFDDXDXQY-UHFFFAOYSA-N	205.217	0.716	0	1	BCAF	
C[C@H](O)[C@@H](O)CCc1cccc(O)c1C=O	2356329301	AVCULLXNARTUHA-KWQFWETISA-N	224.256	0.879	0	1	BCAF	
C=CC=C1CO[C@]2(OC)CC[C@H](O)[C@H](O)[C@@H]12	2356337278	WWUDJTFAAXAXAE-WHOHXGKFSA-N	226.272	0.604	0	1	BCAF	
O=C([C@@H](CO)NCc1ccccc1)N1CCCC1	35931757	KCSXMDMRJLPBGK-CYBMUJFWSA-N	248.326	0.760	0	1	BCAF	
O=[N+]([O-])/C=C1\NCCN1C[C@@H]1CCCO1	103211455	OEAJXMDJPBVQDZ-INTFFVIUSA-N	213.237	0.146	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(N)ncc2[nH]1	587236566	YBSIUWATJHWCDW-NTSWFWBYSA-N	231.259	0.390	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@@H]1CCC[C@H]1CO	26157607	XKKKDGVKVHEOQI-IUCAKERBSA-N	247.302	0.817	0	1	BCAF	
COC(=O)[C@@H]1CN1[C@H](C(=O)OC)C(C)C	28530158	BCTWIURBSTWDKB-KHSUWTBESA-N	215.249	0.041	0	1	BCAF	
C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@@H]12	32303232	FOWFFDPFIJUTGG-UBVZEVQESA-N	239.315	0.951	0	1	BCAF	
CC(=O)N[C@@H]1C(=O)N(C)N=C1c1ccccc1	100313220	VVSITOIBHVKLKO-NSHDSACASA-N	231.255	0.367	0	1	BCAF	
NC[C@@H]1C=C(c2ccc3c(c2)CCO3)NO1	958575130	UHHJWSQDDTWSGV-JTQLQIEISA-N	218.256	0.825	0	1	BCAF	
CCCCC[C@H](NCC(=O)O)C(O)=C=O	1561528248	WIJZSYSJSHFAQF-QMMMGPOBSA-N	215.249	0.883	0	1	BCAF	
O=S1(=O)N[C@@H]2c3ccccc3C[C@H]2O1	13109221	RAKVELNBJSGEJZ-RKDXNWHRSA-N	211.242	0.517	0	3	BCAF	
CC(=O)OC12C3C4C1C1C2C3C41OC(C)=O	1651037	LGAGKIUQEAZNQB-UHFFFAOYSA-N	220.224	0.355	0	1	BCAF	
COC(=O)CC1=CO[C@H](O)[C@H]2C(CO)=CC[C@@H]12	7992190	ICIOAHOYTJFSFV-DLOVCJGASA-N	240.255	0.337	0	1	BCAF	
CC[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CO)CO2)OC1	14719715	VDWRKBZMQNPUOB-YFKTTZPYSA-N	230.304	0.909	0	1	BCAF	endogenous,in-man
CCCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21	143340833	VBNQBWMZPDZNCI-UHFFFAOYSA-N	242.666	0.487	0	1	BCAF	
N=c1cc[nH]cc1-c1nc2cnncc2[nH]1	587248771	DPUNXHVPWMZLEJ-UHFFFAOYSA-N	212.216	0.827	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CCOCC3	587563408	SMWRRPNZHALPPI-UHFFFAOYSA-N	233.227	0.551	0	1	BCAF	
CCOC(=O)Cc1nc2ccnc(N)c2[nH]1	587777639	VIMKDNBEEGAYKO-UHFFFAOYSA-N	220.232	0.646	0	1	BCAF	
O=C1OCC[C@]12CC[C@@H](CO)C[C@H]2O	2356430708	ZLQFOZOXFCXESK-MRTMQBJTSA-N	200.234	0.073	0	1	BCAF	
COC(=O)C1=C(C(=O)OC)[C@H]2C[C@H]1[C@@H]1O[C@@H]12	169347865	OTBZXTBACQGRLH-YEYCUWODSA-N	224.212	0.046	0	1	BCAF	
COc1c(O)c2c(c(O)c1CO)C(=O)OCC2	2356791262	GNLCKQBTBXVADH-UHFFFAOYSA-N	240.211	0.312	0	1	BCAF	
Nc1nc2c(C[C@H]3CCCO3)c[nH]c2c(=O)[nH]1	13831884	FFFFDFWPELSFCP-SSDOTTSWSA-N	234.259	0.555	0	1	BCAF	
CC(C)CCn1nc2c(cc1=O)CCNCC2	45261507	PLXLHFSJSTWGRG-UHFFFAOYSA-N	235.331	0.978	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587122243	CBOMRNCOEWHLKD-WUJLRWPWSA-N	210.216	0.075	0	1	BCAF	
CC(=O)O[C@H](C)C[C@@H](O)[C@H]1C=CC(=O)O1	2356516013	ITCOWOVATIICJS-FTLITQJKSA-N	214.217	0.171	0	1	BCAF	
CN(C)C(=O)c1ccc2c(c1)C(=O)C(=O)N2C	3590609	KHDHIFIZCUGHBQ-UHFFFAOYSA-N	232.239	0.548	0	1	BCAF	
CC([C@H](C)OC(N)=O)[C@@H](C)OC(N)=O	11681856	XAIVVICFVUFHEP-GOHHTPAQSA-N	204.226	0.590	0	1	BCAF	in-man
CC(C)[C@@H](N[P@@](=O)(O)[C@H](C)N)C(=O)O	73169793	FMTZPNJOUGASNT-PHDIDXHHSA-N	224.197	0.175	0	1	BCAF	
CC1(C)COC2(CC[C@H]3[C@@H]2C[C@@H](O)[C@@H]3O)OC1	169352492	LFNXPHMQCKXINB-UKKRHICBSA-N	242.315	0.907	0	1	BCAF	
CCOc1ccc2[nH]c(=O)c(=O)[nH]c2n1	653888089	XMNZBIYXLMBZDC-UHFFFAOYSA-N	207.189	0.010	0	1	BCAF	
C=C1C=C(C(=O)O)N2NC(C(F)(F)F)=NC2=N1	957627726	GUYFLWZANWALSS-UHFFFAOYSA-N	246.148	0.619	0	1	BCAF	
CCOC(=O)/C=C/NC(=O)c1cccnc1	1857758665	DZTVDSZBNBCLDV-FNORWQNLSA-N	220.228	0.888	0	1	BCAF	
O=c1cc(C=NNc2ccccc2)[nH]c(=O)[nH]1	4946625	NCVGVHHCANFQMT-UHFFFAOYSA-N	230.227	0.509	0	3	BCAF	
C[C@]12CCCC[C@@H]1NS(=O)(=O)OC2	15974639	VKWQOBHCSKKATR-JGVFFNPUSA-N	205.279	0.800	0	3	BCAF	
O=C(O)C(=O)[C@H]1COc2ccccc2C1=O	165941486	MNWVDTJPVHFYLY-ZETCQYMHSA-N	220.180	0.532	0	1	BCAF	
COc1ccoc1C(=O)N1C[C@@H]2CNC[C@@H]2C1	169711210	MKFVMQOFGNUCLF-DTORHVGOSA-N	236.271	0.580	0	1	BCAF	
Nc1ncnc2[nH]c(COC(F)(F)F)nc12	587122750	DGJUVGNJRJQUBP-UHFFFAOYSA-N	233.153	0.972	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(N)ncc2[nH]1	587236570	YBSIUWATJHWCDW-RITPCOANSA-N	231.259	0.390	0	1	BCAF	
OC[C@@H]1C=C[C@H](Cn2cnc3c(O)ncnc32)C1	653830209	HXVDPLVVPNIFFC-DTWKUNHWSA-N	246.270	0.717	0	1	BCAF	
CN=c1[nH]c2cc3c(cc2[nH]1)NC(=N)NC3	1911583621	WOZSIFRDDMKMGG-UHFFFAOYSA-N	216.248	0.476	0	1	BCAF	
COc1c(CO)c(C=CCO)oc(=O)c1C	2356469952	IULDMOXKVBKTBV-UHFFFAOYSA-N	226.228	0.455	0	1	BCAF	
CC=CC1=CC(=C[C@@H](O)[C@H](C)O)OC1=O	2356742851	GHAQSPHOVQZZBH-OIBJUYFYSA-N	210.229	0.671	0	1	BCAF	
CC(=O)NC1=N[C@@H](c2ccccc2)CN1	27714962	OMRPSBQAZDZKIO-SNVBAGLBSA-N	203.245	0.823	0	1	BCAF	
NCc1cn(O)nc1I	95595000	TUHOWSFYISVYNX-UHFFFAOYSA-N	239.016	0.184	0	1	BCAF	
CC[C@H](C)[C@@H](N)C(=O)NC(C)=C(O)O	100386959	LIAIKPXYKFUKSD-CAHLUQPWSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)B(F)F	195229993	UWHKXLIHPFMDHV-ACZMJKKPSA-N	206.045	0.831	0	1	BCAF	
O=C(O)CCC(=O)CCC(=O)CCC(=O)O	3870974	DUAWJQCMZICMIK-UHFFFAOYSA-N	230.216	0.634	0	1	BCAF	in-vivo
CCCN1C(C)=CC=C2C(=O)N[C@@H](N)N=C21	27427514	AAAKPBKWFMPTSQ-NSHDSACASA-N	220.276	0.313	0	1	BCAF	
CCN1C(=O)[C@H](C)C(=O)N2N=CS[C@H]12	28767599	XBNJQXHPCYHVNB-YLWLKBPMSA-N	213.262	0.287	0	1	BCAF	
Cc1cccc(C[C@@H](C(=O)O)[C@H](N)C(=O)O)c1	40847937	SPXVWKTUSSMSCD-ZJUUUORDSA-N	237.255	0.650	0	1	BCAF	
CC[C@H](O)[C@H](C)Oc1ccc2c(c1)B(O)OC2	195365614	GKOARHAQMVSIEY-UFBFGSQYSA-N	236.076	0.443	0	1	BCAF	
Cc1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	586890750	OTWCPWALGWNROT-ZJUUUORDSA-N	222.244	0.258	0	1	BCAF	
COCC(=O)Cc1nc2ccnc(N)c2[nH]1	587563092	LMMFOMDUUJEXFZ-UHFFFAOYSA-N	220.232	0.298	0	1	BCAF	
O=C1CCN2C(=O)c3ccccc3N[C@@H]12	957743264	OSEUOLZAODDSSO-SNVBAGLBSA-N	202.213	0.853	0	1	BCAF	
CNCCCC[C@H](N)C(=O)N1CCCC1	1857760190	SYIUMZANTBVPEG-JTQLQIEISA-N	213.325	0.326	0	1	BCAF	
CCOC(=O)c1ccc(OS(N)(=O)=O)cc1	13589221	FQDUPVULDGWSLO-UHFFFAOYSA-N	245.256	0.446	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1\C[C@]1(F)CO	28639274	DEWVDXMTCPEVBN-LFKJVQOCSA-N	235.222	0.354	0	1	BCAF	
COc1nc(N(C)C)nc2c1ncn2C	197305232	RBDIFFRZCRBOLT-UHFFFAOYSA-N	207.237	0.438	0	1	BCAF	
O=C1C=C[C@H](O)N1C(=O)CCc1ccccc1	238786988	PXEVZSYBBRKIJW-LBPRGKRZSA-N	231.251	0.863	0	1	BCAF	
Cc1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	586890744	OTWCPWALGWNROT-UWVGGRQHSA-N	222.244	0.258	0	1	BCAF	
Oc1nc(O)c2ccc(Cn3cccn3)nc2n1	587556400	ATYCIPXJMFXFJG-UHFFFAOYSA-N	243.226	0.681	0	1	BCAF	
CCCCCC[C@H]1CC(=O)N[C@H](CO)C(=O)O1	2356452517	STXCXCAUQNUQQP-VHSXEESVSA-N	243.303	0.749	0	1	BCAF	
N[C@H](C(=O)O)[C@@H](Cc1cccc(F)c1)C(=O)O	40379965	VDRLEVBGTHZLMQ-BDAKNGLRSA-N	241.218	0.481	0	1	BCAF	
NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1	73224899	LZHRODNGEZPNSC-UHFFFAOYSA-N	203.205	0.153	0	1	BCAF	
NC[C@@H](O)c1cccc(OCCC(=O)O)c1O	299853900	RQRQDBIDTKEZAW-MRVPVSSYSA-N	241.243	0.238	0	1	BCAF	
COc1ccc2nc(CC(=O)N(C)C)[nH]c2n1	587197393	OCKHQFAMOCSACI-UHFFFAOYSA-N	234.259	0.597	0	1	BCAF	
C[C@@H]1OC(=O)CC[C@H](O)CC=C[C@H]1O	2356730335	YTPQADMIIIZGDS-DJLDLDEBSA-N	200.234	0.380	0	1	BCAF	
C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@]1=O	13683861	FXAMBWMILDAFOW-SKNMHBRKSA-N	203.307	0.574	0	1	BCAF	
CC(C)C[C@@H](N)C(=O)NC(=C(O)O)[C@@H](C)O	69487366	RXEZGYNSRRXKTR-RNFRBKRXSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
CC[C@H](C)[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O	100386994	IYCTVLIARMANPW-YLWLKBPMSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
C[C@@H]1CC[C@@H](O)/C=C\[C@@H](O)CC(=O)O1	145600988	XHUGXCVNAGWNCV-LBCMHUIZSA-N	200.234	0.380	0	1	BCAF	
CN1C(=O)/C(=C\c2ccc(=O)n(C)c2)NC1=S	474609879	WNQMSHUJDMVUOD-VMPITWQZSA-N	249.295	0.073	0	1	BCAF	
COc1nc(N(C)C)nc2c1N(C)[CH]N2C	2356855612	AGJLFNPTPOLZBT-UHFFFAOYSA-N	222.272	0.556	0	1	BCAF	
COC(=O)c1ccc2c(c1)S(=O)(=O)N[C@@H]2C	199225550	XRBHQEBQHMGMTM-ZCFIWIBFSA-N	241.268	0.826	0	3	BCAF	
OC[C@H]1O[C@@H](n2ccc3cnccc32)C[C@@H]1O	17193975	YEWRIVWHPQXYGF-QJPTWQEYSA-N	234.255	0.677	0	1	BCAF	
CN1C[C@@H](CCCN)Oc2ncccc2C1=O	26278271	YWNFNHUTYHWVRS-SECBINFHSA-N	235.287	0.654	0	1	BCAF	
C[C@H]1C[C@@H](CP(=O)(O)O)C[C@@H](C(=O)O)N1	29313806	BYXPJIAFWROAPG-XVMARJQXSA-N	237.192	0.005	0	1	BCAF	
Nc1ncnc2c1nc(-c1ccco1)n2CCO	103272051	MSXARAZRKUHRJO-UHFFFAOYSA-N	245.242	0.661	0	1	BCAF	
C[C@@H](O)Cc1nc2ccc(CO)cc2[nH]1	586891254	NRGKEDCIUOVWAG-SSDOTTSWSA-N	206.245	0.979	0	1	BCAF	
O=C1CSC[C@H](c2nc3cncnc3[nH]2)N1	587042563	MELCFYSIESQHOQ-ZCFIWIBFSA-N	235.272	0.257	0	1	BCAF	
N[C@@H](c1nc2ccnc(O)c2[nH]1)C1COC1	587255659	LTFSHVRRKXCOPH-SSDOTTSWSA-N	220.232	0.310	0	1	BCAF	
CCC[C@H]1OC(=O)[C@@H](O)CCC=C[C@H](O)[C@@H]1O	1857742508	KQJGPGHQDDZVHJ-MMWGEVLESA-N	244.287	0.131	0	1	BCAF	
Cn1nc(-c2ccccc2)nc2n(C)c(=O)nc1-2	1911577413	BILFTHRSIGROKL-UHFFFAOYSA-N	241.254	0.681	0	1	BCAF	
Cc1ccc2c(c1)=C1CCC3=CNNC3=C1N=2	100436575	SZEHQATZZDBDHM-UHFFFAOYSA-N	223.279	0.776	0	3	BCAF	
O=S1(=O)CCNC=C1c1ccc(O)cc1	13462508	GUVLNFNFGNJCPX-UHFFFAOYSA-N	225.269	0.709	0	1	BCAF	
NC(=O)c1cncc2[nH]c([C@@H]3CCCNC3)nc12	95602560	FHTSWAXKQUIXMH-SSDOTTSWSA-N	245.286	0.524	0	1	BCAF	
COC(=O)C1=C[C@H]2O[C@@]1(C)C1(CC1)C2=O	102940281	WPIVZURZDRJALN-GMSGAONNSA-N	208.213	0.606	0	1	BCAF	
Nc1cc2nc(CC3OCCO3)[nH]c2cc1N	586909450	ZCVMMTIYPRNYES-UHFFFAOYSA-N	234.259	0.643	0	1	BCAF	
CCCCCCNC[C@H](N)P(=O)(O)O	653916377	JREUTUCRLBCPNH-MRVPVSSYSA-N	224.241	0.619	0	1	BCAF	
CNC(=S)Nc1cc(-n2cccn2)ncn1	1772616184	ACBMRNBKVQOCKO-UHFFFAOYSA-N	234.288	0.579	0	1	BCAF	
C[C@@H]1C[C@@H](O)C=C[C@H](O)CCC(=O)O1	2356427538	DKWZZACTRIWLJJ-VGMNWLOBSA-N	200.234	0.380	0	1	BCAF	
CCCCNS(=O)(=O)[C@H]1CCOC1=O	73313358	QMKCMRGNRYNMAU-ZETCQYMHSA-N	221.278	0.021	0	1	BCAF	
C[C@H](O)C=C[C@@H]1C(C)(C)[C@H](O)C[C@H](O)[C@@]1(C)O	2356578457	SLETUNZSOAVNDN-YHMTXAQFSA-N	244.331	0.442	0	1	BCAF	
CC(C)CN1CCC(=O)N(CCO)CC1	12474617	BMGOYHDABGWXIF-UHFFFAOYSA-N	214.309	0.169	0	3	BCAF	
CC(C)(O)[C@H]1CN(c2ccccc2)NC1=O	13821610	ZXGGHEPDTMHLPM-JTQLQIEISA-N	220.272	0.925	0	1	BCAF	
Cc1cc(N2C[C@H]3C[C@@H]2CN3)nnc1Cl	28708943	LPMRSAKXONQJPJ-HTQZYQBOSA-N	224.695	0.989	0	1	BCAF	
C[C@@H]1CCCn2nncc2COCCNC1=O	95663601	LVSOCWXOMDNYMU-SECBINFHSA-N	238.291	0.341	0	1	BCAF	
Cc1cc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)no1	169711253	FQJXHZVBTSEHCO-UWVGGRQHSA-N	235.287	0.665	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2c(N)ncnc2[nH]1	587125554	SGUJKMCPSYXRBD-IMJSIDKUSA-N	210.216	0.293	0	1	BCAF	
CCC[C@@H](O)/C=C/CC(=O)NCC(=O)O	1561528216	NNNUTXBVDQGRDM-RYEJSQLPSA-N	215.249	0.295	0	1	BCAF	
O=C(/C=C/c1ccsc1)N1C[C@@H](O)[C@H](O)C1	1772583370	IUUJHCNIYVEOMB-UFLMBTITSA-N	239.296	0.325	0	1	BCAF	
CC[C@H](C)[C@H](CO)NC(=O)C[C@@H](O)CC(C)=O	2356459255	FCGLCOKPOTZYII-LSJOCFKGSA-N	245.319	0.240	0	1	BCAF	
Cc1cc2c(cc1C)n(C)c(=O)c(=O)n2C	13821241	ULYODVJBZANZDF-UHFFFAOYSA-N	218.256	0.854	0	1	BCAF	
O=c1[nH]c(N2CCCCC2)c(Cl)c(=O)[nH]1	14972666	GAUOSAPGBARSDS-UHFFFAOYSA-N	229.667	0.707	0	1	BCAF	
O=C(O)[C@H](C[C@@H]1CCNC1)c1cnc[nH]1	26249077	INVOTOQAZAYERD-JGVFFNPUSA-N	209.249	0.578	0	1	BCAF	
C[C@H]1[C@H](c2cccc(O)c2)[C@@]1(N)C(=O)O	29215549	DSHSYRJOPQVLHN-PTHKFVFGSA-N	207.229	0.908	0	1	BCAF	
O=C(O)C1=C[C@H](OC(C(=O)O)C(=O)O)CCC1	29229856	GDCNICQVNHOHQI-ZCFIWIBFSA-N	244.199	0.104	0	1	BCAF	
Nc1n[nH]c2cc(-c3ccccn3)[nH]c(=O)c12	72113227	JMMDGNCPOJCTCM-UHFFFAOYSA-N	227.227	0.895	0	1	BCAF	
CCCC(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)O	238735517	PYSJONOJEKCVCZ-YUMQZZPRSA-N	244.291	0.052	0	1	BCAF	
CC(C)=CC(=O)O[C@@H]1CN2CCC[C@H]2[C@@H]1CO	238752578	UHKCBOUTGLEVSZ-SDDRHHMPSA-N	239.315	0.951	0	1	BCAF	
COC(=O)[C@@]12[C@H]3CC[C@H]1[C@]2(C(=O)OC)C(=O)C3	299816562	GEVGDEQNKZETAZ-DOGNXLDXSA-N	238.239	0.318	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2cnccc2[nH]1	586928177	YSNBFBPHXXWPGE-HYXAFXHYSA-N	223.257	0.973	0	1	BCAF	
CCN1CC2=C(C1=O)[C@H](c1ccco1)NC(=O)N2	653745127	JTJZCCGCRDHTTP-JTQLQIEISA-N	247.254	0.750	0	1	BCAF	
N=C1NC[C@H](CO)N1CCc1cccc(F)c1	1772632190	SUOHRWNJZKVKNK-LLVKDONJSA-N	237.278	0.569	0	1	BCAF	
C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@@]1=O	13683857	FXAMBWMILDAFOW-RVBSWOSCSA-N	203.307	0.574	0	1	BCAF	
O=c1ccc(CCO)nn1Cc1ccccc1	64512012	VCGUFOHALLUUGH-UHFFFAOYSA-N	230.267	0.826	0	1	BCAF	
O[C@@H](CCc1ccccc1)Cn1ncnn1	87722473	UXSIWOLCCTUKPH-NSHDSACASA-N	218.260	0.667	0	1	BCAF	
COC(=O)C1=CO[C@@H]2O[C@H]3O[C@@H](C)C[C@@H]2[C@@H]13	238778492	VWHJPIGTANFGGX-SIHVRFLKSA-N	226.228	0.797	0	1	BCAF	
CCCC(=O)O[C@@H](C)OC(=O)CCC(=O)CN	45484450	WZZFNFVECQBAMT-MRVPVSSYSA-N	245.275	0.527	0	1	BCAF	
N=C(N)c1ccc([C@@H](N)P(=O)(O)O)cc1	96927716	FMFJDMQBKYAGQW-QMMMGPOBSA-N	229.176	0.106	0	1	BCAF	
Cc1oncc1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	169711295	YTJAVLYUPYDVDD-UWVGGRQHSA-N	235.287	0.665	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2C[C@@H]1O	2356442157	QGKZFNGVBYTSSI-CVPUBMOQSA-N	212.245	0.642	0	1	BCAF	
CCNC(=S)Nc1[nH]ncc1C(=O)OCC	103213263	FTHMNIPYEAKRCW-UHFFFAOYSA-N	242.304	0.893	0	1	BCAF	
C/C=C1/NNC(=O)C(C(N)=S)=C1CC	957877270	FUUDGKMMEQXWCZ-GQCTYLIASA-N	211.290	0.517	0	1	BCAF	
CC(C)[C@H](N)[N+](=O)C[C@@H]1CC[C@@]1(O)CC(=O)O	2356813384	CGGJXAZVVKJVEO-JMJZKYOTSA-O	245.299	0.322	0	1	BCAF	
CCOC(=O)C1=CC[C@H]2C(=O)N(CC)C(=O)[C@@H]12	34131219	BGUYAIUOFIANID-VXNVDRBHSA-N	237.255	0.501	0	3	BCAF	
CC(=O)N[C@@H]1CC2(CCN(C)CC2)O[C@H]1C	4631856	PLBXTZUSCKEVEQ-GXSJLCMTSA-N	226.320	0.764	0	1	BCAF	
CCN1C(=O)[C@H](C)C(=O)N2N=CS[C@@H]12	28767597	XBNJQXHPCYHVNB-XNCJUZBTSA-N	213.262	0.287	0	1	BCAF	
COc1nccnc1NC[C@H]1CCC(=O)N1C	32550987	WPLOZFMPRLWAOI-MRVPVSSYSA-N	236.275	0.518	0	1	BCAF	
CC1=C(C)C[C@@H]([C@H](N)C(=O)O)[C@H](C(=O)O)C1	13649094	XONVITQKJGIHRU-HLTSFMKQSA-N	227.260	0.846	0	1	BCAF	
COCc1nc(C)c2c(C)nnc(O)n12	29462350	HMQNFNKJRZILBK-UHFFFAOYSA-N	208.221	0.593	0	1	BCAF	
O=C(O)C1=C[C@H](O)[C@@](O)(Cl)C(Cl)=C1	62234504	PJTLPFXCDNXXNB-CAHLUQPWSA-N	225.027	0.422	0	1	BCAF	in-vitro
NC(=O)COc1ccc2c(c1)C[C@H]1CNC[C@H]2C1	101040435	PBCHRHOZYJERLA-MWLCHTKSSA-N	246.310	0.800	0	1	BCAF	
CO/C(O)=C/C1=N[C@H]2CCCC[C@H]2NC1=O	103529350	WLEMZKATWGOGEM-XXGPSONHSA-N	224.260	0.914	0	1	BCAF	
CC(C)NC[C@@H](O)c1ccc2c(c1)=NC(=O)N=2	169347097	BPSZEXVHPCWODK-LLVKDONJSA-N	233.271	0.091	0	1	BCAF	
CC[C@H]1CC[C@@]2(C[C@H](O)[C@@H](CO)CO2)OC1	238746572	VDWRKBZMQNPUOB-FIQHERPVSA-N	230.304	0.909	0	1	BCAF	
Cc1cc(=O)n2ncc([C@H](N)N=O)c2[nH]1	958004511	IDQTZYNIGMDLKM-SSDOTTSWSA-N	207.193	0.055	0	1	BCAF	
Cc1nnc(SCCOC(N)=O)n1C	4411479	GTOVHVMXUFTNBJ-UHFFFAOYSA-N	216.266	0.311	0	3	BCAF	
C[C@@H]1[C@H]2N=C[C@@H]3CCCN3C(=O)C2=NN1C	27434324	DTNGFGSDFFJMEB-HRDYMLBCSA-N	220.276	0.120	0	1	BCAF	
C[C@H]1CCCn2nncc2COCCNC1=O	95662656	LVSOCWXOMDNYMU-VIFPVBQESA-N	238.291	0.341	0	1	BCAF	
COc1c(C)ccc2c1C[C@@H]1CNCCN1C2=O	96908055	ZYDTYBMBYADEAB-SNVBAGLBSA-N	246.310	0.974	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@H](SCCN)C[C@H]12	263614487	LFNFBQLWCFOSII-HRDYMLBCSA-N	214.334	0.688	0	1	BCAF	in-vitro
CCn1cc(C2=C[C@H](C(=O)O)ON2)c(C)n1	957970403	UAGCTKGNBNRXOE-SECBINFHSA-N	223.232	0.540	0	1	BCAF	
CCc1nnc(CC)n1N1C(=O)CCC1=O	1650841	MQWXTPULLBLOIF-UHFFFAOYSA-N	222.248	0.188	0	1	BCAF	
CCCCC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO	5821019	ONFPUQOPHZOEKF-BBBLOLIVSA-N	216.277	0.709	0	1	BCAF	in-vitro
COCc1cccc(C[C@@H]2CN=C(N)N=C2N)c1	13757703	ZZPQXWUFUDPLIE-LLVKDONJSA-N	246.314	0.677	0	1	BCAF	
CC(C)Cc1noc([C@H]2CN=CNC2)n1	13761754	UCWZXVWJRLSOFO-UHFFFAOYSA-N	208.265	0.983	0	1	BCAF	
COC(=O)C[C@@H]1CC[C@H](CC(=O)OC)O1	14723487	OLUGMZBFJLOFCR-OCAPTIKFSA-N	216.233	0.660	0	1	BCAF	
C=C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O	64746709	NEXZFPQXALQHRJ-RNWMEYJFSA-N	213.277	0.788	0	1	BCAF	in-vitro
CC(C)(C)NC(=O)COC(=O)c1ccno1	66262684	ZWUQDIREZAJIJA-UHFFFAOYSA-N	226.232	0.746	0	1	BCAF	
O=C(O)CCCCS[C@H]1CN[C@H](C(=O)O)C1	96928974	XMSNLNUJADQXKD-SFYZADRCSA-N	247.316	0.790	0	1	BCAF	
N=c1[nH]cc2nc([C@H]3CC[C@@H](N)C3)nc-2[nH]1	587246163	DAWWEURBJXEWAA-NTSWFWBYSA-N	218.264	0.312	0	1	BCAF	
N[C@@H](c1nc2cnc(Cl)[nH]c-2n1)C1COC1	587256079	YBZZQWFESFWMOI-ZCFIWIBFSA-N	239.666	0.604	0	1	BCAF	
N[C@H](C(=O)O)[C@H](OCc1cccs1)C(=O)O	1857634891	JMKFNKYDQCSAJT-BQBZGAKWSA-N	245.256	0.130	0	1	BCAF	
CN1C(=O)c2cccn2[C@H](CC(=O)O)C1=O	13781484	HMYCWKYXWDFWQM-SSDOTTSWSA-N	222.200	0.116	0	1	BCAF	
CCCN[C@H]1NCC[C@@H](C(=O)OCC)C1=O	19333215	IWCMJCXRSLEHME-SCZZXKLOSA-N	228.292	0.054	0	1	BCAF	
NS(=O)(=O)c1cn2ccnc2s1	28225250	OZFLLJHCBFTUFW-UHFFFAOYSA-N	203.248	0.043	0	1	BCAF	
CN1C=N[C@@H]2C(NC3CCCC3)=NC=N[C@H]21	38372159	QIXIBVNYHPVTHM-KOLCDFICSA-N	219.292	0.627	0	1	BCAF	
CC(=O)C(C)(C)Oc1ccc2c(c1)B(O)OC2	195378735	HTSBXZGMXWNQDE-UHFFFAOYSA-N	234.060	0.651	0	1	BCAF	
Nc1nonc1-c1nc2ccc3nonc3c2[nH]1	299863497	PERDMICHPMBHRV-UHFFFAOYSA-N	243.186	0.731	0	1	BCAF	
C[C@H](O)[C@@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	523042080	GCQCPDARGFUABN-ASTMQECPSA-N	244.331	0.586	0	1	BCAF	biogenic
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(N)c(N)cc2[nH]1	587234194	CUKRYLUMZXPBQL-NTSWFWBYSA-N	245.286	0.577	0	1	BCAF	
Nc1nccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12	587247661	WOQFTJCSGQQUJG-NKWVEPMBSA-N	217.276	1.135	0	1	BCAF	
Oc1nc(O)c2ccc([C@@H]3CCCN3)nc2n1	587555070	MVBYKBRRZSQSOC-ZETCQYMHSA-N	232.243	0.861	0	1	BCAF	
CCC/C=C/C[C@H](NCC(=O)O)C(=O)O	1561528214	NHTJQMRHLKEXAJ-ZJELKQJVSA-N	215.249	0.860	0	1	BCAF	
O=C1C[C@@H]2O[C@]3(CC[C@@H](CCO)O3)C[C@@H]2O1	2356325333	OFTGDDQXCKMIBF-FTYOSLGDSA-N	228.244	0.349	0	1	BCAF	
O=C1O[C@H](CCc2ccccc2)C[C@@H](O)[C@H]1O	2356461518	JOLFMBNXTZRJJJ-IJLUTSLNSA-N	236.267	0.657	0	1	BCAF	
CCC[C@@H]1O[C@H](C)[C@](C)([C@H](O)[C@H](O)CO)O1	2356469293	HRHYAMADCQVJKC-ISUQUUIWSA-N	234.292	0.021	0	1	BCAF	
CC=C(C)C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@H]12	2356557204	FOWFFDPFIJUTGG-SRVKXCTJSA-N	239.315	0.951	0	1	BCAF	
CC[C@]1(O)C(=O)c2c(O)cccc2C[C@@H]1O	2356641286	KWQMFOOHNYPCHI-JOYOIKCWSA-N	222.240	0.633	0	1	BCAF	
Cc1[nH]cc([C@@H](F)P(=O)(O)O)c(=O)c1O	27200148	RZGUCRDJLPXBAU-ZETCQYMHSA-N	237.123	0.535	0	1	BCAF	
CC(=O)[C@H]1c2cc(O)cc(O)c2OC[C@@]1(C)O	238738721	ADXNIJXMFVSXDQ-CMPLNLGQSA-N	238.239	0.914	0	1	BCAF	
Cc1ccc(C)c2[nH]c([C@@H](O)[C@H](O)CO)nc12	586886882	CHYRBIZWQMDILL-KCJUWKMLSA-N	236.271	0.566	0	1	BCAF	
NC1CC(Cc2nc3cnncc3[nH]2)C1	587254972	ASDXMEJRVOUQTO-UHFFFAOYSA-N	203.249	0.633	0	1	BCAF	
COCC(=O)Cc1nc2ccc(C(N)=O)cc2[nH]1	587563149	NBSUUJOBWDUAJU-UHFFFAOYSA-N	247.254	0.420	0	1	BCAF	
COc1cccc(NC(=O)[C@@H](N)N=O)c1	957756885	YCRDMHLDXPJXND-QMMMGPOBSA-N	209.205	0.685	0	1	BCAF	
CN(C(=O)C[C@@H](N)N=O)[C@@H]1CCSC1	957871432	UBHCZJDCPLGNQQ-RQJHMYQMSA-N	217.294	0.392	0	1	BCAF	
C[C@H](O)C=C[C@]1(O)[C@H](C)CC(=O)C[C@]1(C)CO	2356427188	RLKZNMMKYFJAPM-DNIRFERGSA-N	242.315	0.652	0	1	BCAF	
CC1=C2NC(=N)N=C2[C@H]2C(=NC(=N)N2C)C=C1	2356471473	XTWSTGXEQJLJBS-SECBINFHSA-N	228.259	0.499	0	1	BCAF	
Cc1nc(C)c(N2CCNCC2)c(O)n1	5503738	GJVNXGXWCKVSPF-UHFFFAOYSA-N	208.265	0.209	0	1	BCAF	
Nc1nc(N2CCCC2)cc(N2CC[C@@H](N)C2)n1	71341847	UQIYRRQVNCKGGE-SECBINFHSA-N	248.334	0.196	0	1	BCAF	
CNC(=O)[C@@H](N)CCSCCCCC(=O)O	96928960	WMYWYSUOFDZKQT-QMMMGPOBSA-N	248.348	0.438	0	1	BCAF	
CNC1=N[C@@H]2C[C@H](O)[C@@H](C(F)F)O[C@@H]2S1	203688781	INFUQWHUNQRCMN-UELCQGJWSA-N	238.259	0.418	0	1	BCAF	
CCNC(=O)c1cc(OC)nc(N(C)C)n1	473134377	HQXJLJQEFSEPEJ-UHFFFAOYSA-N	224.264	0.301	0	1	BCAF	
O=C(O)C[C@@H](O)Cc1nc2cccnc2[nH]1	586893279	XDDJPKCHNUDWDK-LURJTMIESA-N	221.216	0.336	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cncnc3)nc2n1	587556609	WVYHRZZUJONXEW-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
Cn1ccnc1-c1ccc2c(O)nc(O)nc2n1	587558049	OJKCYWNPAKOTMF-UHFFFAOYSA-N	243.226	0.837	0	1	BCAF	
CCOC(=O)Cc1nc2cc(N)ncc2[nH]1	587777387	KFHTZGAZZIZXOH-UHFFFAOYSA-N	220.232	0.646	0	1	BCAF	
O=C(O)c1c(F)ccc2c1OB(O)CC2	1911585146	MQLRRPZCHOPZAG-UHFFFAOYSA-N	209.969	0.939	0	1	BCAF	
CN(C)CC[C@H]1CN(C)C(=O)c2cccnc2O1	26278368	OHGAIBSIEJHPIF-JTQLQIEISA-N	249.314	0.866	0	1	BCAF	
Cc1cn([C@H]2C[C@H]3CCCN3O2)c(=O)[nH]c1=O	28344253	NVURBPXEJCFSMU-RKDXNWHRSA-N	237.259	0.143	0	1	BCAF	
COCC(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1	96066474	OQCOJAYQIKEXGL-LPEHRKFASA-N	213.277	0.659	0	1	BCAF	
Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O	96907551	IKMJAJWWCYQNSA-LLVKDONJSA-N	216.284	0.965	0	1	BCAF	
CC[C@H](O)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586901684	XKXZDBGIFOVXQB-VKHMYHEASA-N	227.655	0.814	0	1	BCAF	
CN(C)CCCc1ccc2c(O)nc(O)nc2n1	587369202	FFUKFSPSZBWKAF-UHFFFAOYSA-N	248.286	0.930	0	1	BCAF	
Oc1nc(O)c2ccc(-c3ncccn3)nc2n1	587556660	XLEVPITXFDTJHO-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
O=C(O)c1nccc2c1OB(O)[C@@H]1C[C@H]21	1911571685	OFEUFMROXAQZOS-PHDIDXHHSA-N	204.978	0.510	0	1	BCAF	
CC=CC=C[C@@H]1CO[C@H](C=C[C@@H](O)CO)[C@H]1O	2356832623	JVSQQABVJDYESD-LPWJVIDDSA-N	240.299	0.404	0	1	BCAF	
COCCCN1CCN/C1=C\[N+](=O)[O-]	90367177	GJARZTFLRVAIEM-BQYQJAHWSA-N	201.226	0.004	0	1	BCAF	
O=C(c1ncco1)N1C[C@@H]2CNC[C@H](C2)C1	114155233	CFTLPIKSWDCMKR-IUCAKERBSA-N	221.260	0.356	0	1	BCAF	
CCCC[C@H](O)/C=C/C(=O)NCC(=O)O	1561528209	NAROFAISKZEFHU-GJIOHYHPSA-N	215.249	0.295	0	1	BCAF	
COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1OC	481008	VNMOFKAMZFOUMC-UHFFFAOYSA-N	248.238	0.747	0	3	BCAF	
COC1=C(OC)[C@@H]([C@H]2COC(C)(C)O2)OC1=O	29463317	WYLJAFOQULODLP-RNFRBKRXSA-N	244.243	0.568	0	1	BCAF	
C[C@@H]1O[C@@H](n2cnc3c(N)nccc32)C[C@H]1O	40641599	QNALDDKSDOJILC-NBEYISGCSA-N	234.259	0.682	0	1	BCAF	
OC[C@H](O)[C@H](O)[C@H]1C=Nc2ccccc21	2356726859	YJIGBYVZIGKYNR-INTQDDNPSA-N	207.229	0.200	0	1	BCAF	
O=C(CO[N+](=O)[O-])OCC(=O)c1ccccc1	1617967	ZDPSRNFCTWOVGN-UHFFFAOYSA-N	239.183	0.621	0	1	BCAF	
C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2	6003135	MKACOZKGXOEJCF-DFAYQTQMSA-N	246.266	0.500	0	1	BCAF	
COc1ccc(C(=O)CC(=O)c2nnn[nH]2)cc1	103139670	PTFAXEKKIZOLBN-UHFFFAOYSA-N	246.226	0.664	0	1	BCAF	
C[C@@H]1C[C@H](O)/C=C\[C@@H](O)CCC(=O)O1	169364217	DKWZZACTRIWLJJ-VWAQZPJRSA-N	200.234	0.380	0	1	BCAF	
CC(C)(O)Nc1ccc(S(N)(=O)=O)cc1	473132456	STIDSHIDSPWVTH-UHFFFAOYSA-N	230.289	0.474	0	1	BCAF	
COC(=O)c1ccc2nc(C[C@@H](C)O)[nH]c2n1	586893847	XABVZNIXCKDZGO-ZCFIWIBFSA-N	235.243	0.668	0	1	BCAF	
C[C@H](Cc1nc2c(O)ncnc2[nH]1)N(C)C	587192691	ZIIRCURGDUUYAR-ZCFIWIBFSA-N	221.264	0.551	0	1	BCAF	
CC(=O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O	2356415499	NCWNPMLWLHPEHL-MWLCHTKSSA-N	224.212	0.351	0	1	BCAF	
COc1cc(C[C@@](C)(O)CF)nc(OC)n1	28655532	JWTLARHBZXWLKK-SNVBAGLBSA-N	230.239	0.757	0	1	BCAF	
CCCc1cn([C@H]2C[C@H](CO)N(C)O2)nn1	103235512	HDJRRYNVYKWBOL-NXEZZACHSA-N	226.280	0.357	0	1	BCAF	
CCNc1ccc(NC2=NCCN2)cn1	299853020	DFZXRUBHUWNVAN-UHFFFAOYSA-N	205.265	0.885	0	1	BCAF	
Nc1nccn2c(CCCCO)cnc12	1857566311	NRURBKJYWZGQPT-UHFFFAOYSA-N	206.249	0.627	0	1	BCAF	
N[C@H](Cc1ccccc1OCC(=O)O)C(=O)O	25990035	KSJSIZOKPWUWAD-MRVPVSSYSA-N	239.227	0.104	0	1	BCAF	
O=c1nc(Cc2cccnc2)sc(=O)[nH]1	27548255	OREGPVDUZIESDA-UHFFFAOYSA-N	221.241	0.177	0	1	BCAF	
N[C@@H](C(=O)O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	169343356	WNZRZDOZYWFTOC-OFPUPOEVSA-N	225.244	0.311	0	1	BCAF	
Cn1cc(C(N)=O)c2c1-c1nc(N)ncc1CC2	203793582	UXWNPSLXAXDXKK-UHFFFAOYSA-N	243.270	0.262	0	1	BCAF	
O=C(O)C1=CC(=C2CC2)N=C2N=CNN12	958006912	HGCRDZQICUAUOH-UHFFFAOYSA-N	204.189	0.221	0	1	BCAF	
O=C(O)c1nc(CO)c2cc[nH]c2c1O	1857603733	VGGYAIKSKIKULN-UHFFFAOYSA-N	208.173	0.459	0	1	BCAF	
O=c1c2c(nc(O)n1O)S[C@H]1CCC[C@H]21	1857633104	HRMQTAAOXHNQAX-WHFBIAKZSA-N	226.257	0.928	0	1	BCAF	
CC=CC[C@H](C)[C@H](O)[C@H](NC)C(=O)O	2356447686	AHQFCPOIMVMDEZ-CIUDSAMLSA-N	201.266	0.622	0	1	BCAF	
O=C(NCCO)c1nnc(-c2ccccc2)o1	6821959	HCGBYBLDDKQKNS-UHFFFAOYSA-N	233.227	0.459	0	1	BCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1C	11677401	SPKNARKFCOPTSY-XWPZMVOTSA-N	212.201	0.187	0	1	BCAF	
COC(=O)/C=C/c1ccc2no[n+]([O-])c2c1	66251383	DSCOUBGLUVDIRH-HWKANZROSA-N	220.184	0.647	0	1	BCAF	
C[C@@H](O)[C@@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	523042086	GCQCPDARGFUABN-WERCEGLISA-N	244.331	0.586	0	1	BCAF	biogenic
N[C@H](CN1CCN(c2ccccc2)CC1)N=O	957695402	SSLHEPYSCKXJBX-LBPRGKRZSA-N	234.303	0.860	0	1	BCAF	
CCc1nnc2nnc(-n3nc(C)cc3C)nn12	1772649117	TVYGXFXBKQUQFI-UHFFFAOYSA-N	244.262	0.279	0	1	BCAF	
CNC(=O)N[C@]1(C(=O)O)C[C@H]1c1ccccc1	1658315	RWBCUIZZTZMLLP-JOYOIKCWSA-N	234.255	0.926	0	1	BCAF	
O=C1CC(Cc2n[nH]c3c2CCCC3)CC(=O)N1	4878439	UBBPYSBRGBQMLR-UHFFFAOYSA-N	247.298	0.884	0	1	BCAF	
COc1cccc2c1O[C@@H](C1=NCCN1)CO2	27896001	KTUZKFVOBDSBCG-SNVBAGLBSA-N	234.255	0.837	0	1	BCAF	
O=C(O)[C@@H]1C=C(c2ccccc2[N+](=O)[O-])NO1	81968599	RQLRUAHRFQNRLP-VIFPVBQESA-N	236.183	0.924	0	1	BCAF	
O=S1(=O)NCN(C2CC2)c2ccncc21	299821257	CALMZWXJAMUEQO-UHFFFAOYSA-N	225.273	0.300	0	1	BCAF	
N[C@@H](c1nc2c(O)ncnc2[nH]1)C1CC1	587255899	TVGPLWWOHOUCND-RXMQYKEDSA-N	205.221	0.468	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@@H](O)C=CC=CC(=O)O1	1857750621	KSWHPGQTYZAFGO-VWYCJHECSA-N	226.272	0.936	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12	2356644182	VYUQPLFRNDQDHW-NEPJUHHUSA-N	237.299	0.871	0	1	BCAF	
CN1C(=O)CCS(=O)(=O)c2ccccc21	8931785	SNIAOLNULKIOCH-UHFFFAOYSA-N	225.269	0.827	0	1	BCAF	
O=C1CC(O)=NN1c1nc2ccccc2[nH]c1=O	96932639	NWRNOSXXOQTKPE-UHFFFAOYSA-N	244.210	0.531	0	1	BCAF	
CN[C@@H]1CCN(c2cc(CF)nc(N)n2)C1	299832700	KFSBKZFMLITCCA-SSDOTTSWSA-N	225.271	0.326	0	1	BCAF	
CC(C)(C)N(O)C=c1ccc2c(c1)[N+](=O)ON=2	377811764	ZSLBAJBPQRCYSU-UHFFFAOYSA-N	236.251	0.805	0	1	BCAF	
Oc1nncc2nc([C@@H]3CCOC3)[nH]c12	586912361	QWMHLYQIEZLBEU-RXMQYKEDSA-N	206.205	0.562	0	1	BCAF	
C[C@@H](c1cccc(C(=N)N)n1)C1OCCO1	26272395	TZPKYHIINBXJOW-ZETCQYMHSA-N	221.260	0.842	0	1	BCAF	
CCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)CO	28635746	AAOACSSPCZAJCZ-JQWIXIFHSA-N	242.271	0.832	0	1	BCAF	
C[C@H](N)COCCO[C@H](C)COC[C@@H](C)N	87528324	RDSVPKGMYHANML-HBNTYKKESA-N	234.340	0.119	0	1	BCAF	in-vitro
COC(=O)[C@@H](N)Cc1nc(Cl)[nH]c1Cl	299824610	BNEDQJWTLVHRMT-VKHMYHEASA-N	238.074	0.759	0	1	BCAF	
O=c1nc(O)c(O)cn1CCc1ccccc1	473121650	QLECPKDOBXXLQR-UHFFFAOYSA-N	232.239	0.897	0	1	BCAF	
N[C@@H](c1nc2cccc(C(=O)O)c2[nH]1)C1COC1	587255392	GJWUUSWSSOUQOS-SECBINFHSA-N	247.254	0.907	0	1	BCAF	
CC(=O)NCCCCCOC(=O)[C@H](C)O	2356720050	OWGSCFXHUSTPCK-QMMMGPOBSA-N	217.265	0.217	0	1	BCAF	
CCN1C(=O)OC[C@@H]1Cc1cncn1C	3793059	OJXBNCYNASEZSC-VIFPVBQESA-N	209.249	0.803	0	1	BCAF	
NC[P@](=O)(O)[C@H](N)Cc1ccccc1	28702263	QEMKJGOUWFPQOR-VIFPVBQESA-N	214.205	0.701	0	1	BCAF	
C[C@H](O)[C@H](N)C(=O)CCCCCC(=O)O	34528856	XXWZLCHMFVGCBH-XVKPBYJWSA-N	217.265	0.299	0	1	BCAF	
COc1cc([C@@H](OC)[C@H](O)CO)ccc1O	225403660	QHRSPEDWEZQVJQ-MWLCHTKSSA-N	228.244	0.442	0	1	BCAF	
N[C@]1(c2nc3cccc(O)c3[nH]2)CCOC1	587248522	SBXQDSPLNXRFTD-LLVKDONJSA-N	219.244	0.843	0	1	BCAF	
CO[C@H]1CC2=CC(=O)O[C@@]23C[C@H]1N1CCC[C@@H]13	2356630583	WVMWAKXGCJZROF-XZUYRWCXSA-N	235.283	0.864	0	1	BCAF	
CCOC(=O)C=C(CC(=O)O)C(=O)O	2356657282	ANIDMCPGEUWERH-UHFFFAOYSA-N	202.162	0.035	0	1	BCAF	
COc1ccc2c(c1)[C]1NCCNC(=O)C1=CN2	2356822702	JAEYFUCMQIINCY-UHFFFAOYSA-N	244.274	0.604	0	1	BCAF	
Nc1nc(N)c2ncn([C@@H]3CC[C@@H](CO)C3)c2n1	13220005	KYRWUVXJWUCGCC-RNFRBKRXSA-N	248.290	0.324	0	1	BCAF	
COc1ccc([C@@H](O)CN(C)C=O)cc1OC	14584734	NXXDQJNZPLEMAI-JTQLQIEISA-N	239.271	0.825	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@@H](OCc2ccncc2)N1	27562890	BQMMFNPBAHKKRR-SNVBAGLBSA-N	244.258	0.570	0	1	BCAF	
CC(=O)Cc1nsc(N2CCOCC2)n1	82051944	FRNOVRHVDFZEHF-UHFFFAOYSA-N	227.289	0.506	0	1	BCAF	
COC1=Cc2nc3nc(O)nc(O)c3cc2C1	587560531	DGYRYGBKRHYBEP-UHFFFAOYSA-N	231.211	0.979	0	1	BCAF	
CC=CC1=C([C@@H](O)[C@H](O)CC)COC1=O	2356541131	OSXQNTNIPHVDFK-NXEZZACHSA-N	212.245	0.548	0	1	BCAF	
C[C@@H](O)C[C@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356805220	ZQEPHXRTYHLRFV-MUWHJKNJSA-N	238.239	0.950	0	1	BCAF	
CO[C@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@H](C)O1	13357915	ZLKWMOWLCYLBCC-ZQNVIIHSSA-N	217.265	0.287	0	1	BCAF	
Cn1c(=O)c2c3nc[nH]c3ccc2n(C)c1=O	26376028	XRYLKEOUTJWYLU-UHFFFAOYSA-N	230.227	0.114	0	1	BCAF	
O=C(c1ncco1)N1C[C@H]2CNC[C@@H](C2)C1	114155230	CFTLPIKSWDCMKR-RKDXNWHRSA-N	221.260	0.356	0	1	BCAF	
Cc1cccc2nc([C@H](O)[C@@H](O)CO)[nH]c12	586890360	NUCZNWPQFBNRQS-WCBMZHEXSA-N	222.244	0.258	0	1	BCAF	
N[C@H](Cc1cccc(C[C@H](N)N=O)c1)N=O	957756620	DOJMUHQEIGUKRI-AOOOYVTPSA-N	222.248	0.874	0	1	BCAF	
CC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(C)(C)C	2356705074	SLZKLSIMWSBYPK-AATLWQCWSA-N	220.309	0.276	0	1	BCAF	
CO[C@@H]1C=C(c2ccccc2N)C(=O)N1	2356799314	UHOSDVKGUPVFLL-SNVBAGLBSA-N	204.229	0.755	0	1	BCAF	
CC1(C)O[C@H]2O[C@@H]3CCC(=O)C[C@@]3(O)[C@H]2O1	5742100	CIZJVNWLOIYUJC-LOKLDPHHSA-N	228.244	0.347	0	1	BCAF	
CN1CCN(C)C12C=c1ccccc1=CC21CC1	19319220	GEBLDEVRXJPBQL-UHFFFAOYSA-N	240.350	0.615	0	1	BCAF	
O=CN1CCOc2cc(NC3=NCCN3)ccc21	29396210	CZZSULFOQONWHL-UHFFFAOYSA-N	246.270	0.413	0	1	BCAF	
COc1cc(CC(=O)CO)cc(OC)c1O	114353250	CJSXFEKGRAQPTL-UHFFFAOYSA-N	226.228	0.513	0	1	BCAF	
CO[C@@H]1C[C@@H](OC)[C@H](N(C)C(C)=O)[C@@H](C)O1	238768847	DEOXZKRLUAPGRF-CZULRBLNSA-N	231.292	0.630	0	1	BCAF	
O=C(O)CC/C=C(\NC(=O)C1CC1)C(=O)O	26024116	LVNFBZHUWSSGPC-UQCOIBPSSA-N	227.216	0.346	0	1	BCAF	
O=C(O)c1cc(O)cc(CP(=O)(O)O)c1	26578229	ICZCMRIPXFXNTE-UHFFFAOYSA-N	232.128	0.768	0	1	BCAF	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCO1	6303414	FBJLQFSVTYAZJY-KZZRWZIVSA-N	247.294	0.973	0	1	BCAF	
CC[C@@H](C)NC(=O)Cn1ncn2cccc2c1=O	6799478	WHAXNNAAWGEFJY-SECBINFHSA-N	248.286	0.411	0	1	BCAF	
O=C(O)CCC(=O)C[C@@H](CCC(=O)O)C(=O)O	13529718	NDCLEZFANCSZHL-ZCFIWIBFSA-N	246.215	0.376	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2C=C[C@@H](S2)[C@@H]1C(=O)OC	27306977	XCYJCLXYWBLXAD-YWIQKCBGSA-N	228.269	0.619	0	1	BCAF	
CC1(C)C(C(=O)NCCS(=O)(=O)O)C1(C)C	28459029	XHSVMARBHPKFDH-UHFFFAOYSA-N	249.332	0.673	0	1	BCAF	
O=c1cc(-c2ccccc2)nc(O)n1O	473087647	LHUAXJKEEHEXBJ-UHFFFAOYSA-N	204.185	0.853	0	1	BCAF	
OC[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587561967	YSWJUVDJCLKHMN-ZCFIWIBFSA-N	247.254	0.533	0	1	BCAF	
O=C1C(=O)N(n2cnnc2)C2=CCCC[C@H]12	958006909	DHSORZUEAFVKLV-ZETCQYMHSA-N	218.216	0.009	0	1	BCAF	
C/C=C/CCC[C@H](O)C(=O)NCC(=O)O	1561528170	GTHOEZJKKOHAFW-SGJFDWMWSA-N	215.249	0.295	0	1	BCAF	
CCCC1=CC(=C[C@H](O)[C@H](C)O)OC1=O	2356378044	UBKACRCUIDSXLA-XVKPBYJWSA-N	212.245	0.895	0	1	BCAF	
CCCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)O1	2356452515	STXCXCAUQNUQQP-NXEZZACHSA-N	243.303	0.749	0	1	BCAF	
CCOC(=O)CC[C@@]1(O)OC(=O)C(C)=C1C	2356459485	NMIZFAKMLYNAST-LLVKDONJSA-N	228.244	0.912	0	1	BCAF	
CC=Cc1oc2c(c(=O)c1O)N[C@H](O)C2=O	2356639251	JHRSKIPBFMBFDI-SNVBAGLBSA-N	223.184	0.305	0	1	BCAF	
O=N/C=C1/C=CC(C(=O)NC[C@@H]2CCCO2)=CN1	104007449	JEAWJOAWWCISHO-BRNRAETOSA-N	249.270	0.933	0	3	BCAF	
CN1C(=O)N2CCCN=C2c2c1ncn2C	13475238	HFXBSHMCMHGASQ-UHFFFAOYSA-N	219.248	0.442	0	1	BCAF	
O=c1cc(Nc2ccc(CO)cc2)[nH]c(=O)[nH]1	29487683	QKDORVFCBPFVTD-UHFFFAOYSA-N	233.227	0.299	0	1	BCAF	
O=C1NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H]12	73141020	HBBMDAQPPJMYRZ-WDEREUQCSA-N	230.267	0.849	0	1	BCAF	
CO[C@@H]1C[C@H]2[C@H](OC)C[C@](C)(O)[C@@H]2[C@@H](OC)O1	85530868	AFKZZDROSIVIDQ-XFVKVHEMSA-N	246.303	0.754	0	1	BCAF	biogenic,in-vitro
CCOC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O	98208738	BLWBKGMLORNBPP-DTWKUNHWSA-N	228.292	0.183	0	1	BCAF	in-vitro
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cnccc2[nH]1	587970867	NROSKMRHOZMPPT-RNLVFQAGSA-N	247.210	0.457	0	1	BCAF	
CC(C)[C@@H](O)C(=O)O[C@@H](C(N)=O)C(C)C	2356327431	AFQXBFSUWNVPRZ-HTQZYQBOSA-N	217.265	0.056	0	1	BCAF	
COC(=O)C1=C(C(=O)OC)[C@H]2CC[C@@H]1CC2=O	5842068	GMFJSXCBEQLDGL-RQJHMYQMSA-N	238.239	0.628	0	1	BCAF	
Cc1c(CP(=O)(O)O)ccnc1C(=O)O	13650415	LZVMCZINVNAIJI-UHFFFAOYSA-N	231.144	0.766	0	1	BCAF	
Cc1ccc2c(c1)=[N+]([O-])C1(CCCC1)[N+]=2[O-]	45257604	OYOLWWYBHFJUPE-UHFFFAOYSA-N	218.256	0.257	0	1	BCAF	
O=C(O)c1nc2n(c(=O)c1O)Cc1cccnc1-2	84704404	AQNHQZINJQKYMR-UHFFFAOYSA-N	245.194	0.071	0	1	BCAF	
CN(C)C(=O)Cc1nc2cccc(O)c2[nH]1	587197197	LQIMQMUFLWVLGV-UHFFFAOYSA-N	219.244	0.899	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccnc(O)c2[nH]1	587235303	MZOYNEJHETZOMX-WDSKDSINSA-N	232.243	0.513	0	1	BCAF	
COCC(=O)Cc1nc2c(Cl)ncnc2[nH]1	587562789	FWWOKCCWRIGGBU-UHFFFAOYSA-N	240.650	0.764	0	1	BCAF	
COCC(=O)Cc1nc2cncc(OC)c2[nH]1	587562873	IJGDVWNIVVYTIW-UHFFFAOYSA-N	235.243	0.725	0	1	BCAF	
O=C(O)C1=CN/C(=C\c2ccccc2)NC1=O	957723655	AKBFHRYEBBFYKT-UXBLZVDNSA-N	230.223	0.673	0	1	BCAF	
CO[C@@H]1c2c(O)cccc2[C@@H](O)C[C@@H]1O	2356720180	SKOOUDDDHRCSDZ-QXEWZRGKSA-N	210.229	0.878	0	1	BCAF	
CN1C(=O)[C@](C)(C2=NCCN2)Oc2ccccc21	13806020	MORACZYBZBHBFR-ZDUSSCGKSA-N	245.282	0.802	0	1	BCAF	
Cc1csc2c1c(=O)n(O)c(=O)n2C	28332416	XCPVQVUXTBVVBF-UHFFFAOYSA-N	212.230	0.307	0	1	BCAF	
COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	38589132	XWOHZIIPBYAMJX-VXTVJQJOSA-N	228.244	0.025	0	1	BCAF	biogenic,in-vitro
CCn1ccc(N2C[C@H](CO)OC2=O)c1	82158286	UXJWVVONZXRBQC-SECBINFHSA-N	210.233	0.826	0	1	BCAF	
COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2	96907549	JXMPAYPDNCDBDU-SNVBAGLBSA-N	232.283	0.665	0	1	BCAF	
COC(=O)C[C@@]1(O)OC(=O)C(C)=C1C	2356723770	TXDSFGRWSIVPDN-SECBINFHSA-N	200.190	0.131	0	1	BCAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1CC2=O	5842072	GMFJSXCBEQLDGL-NKWVEPMBSA-N	238.239	0.628	0	1	BCAF	
CN1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1	13743346	IAVZWYIFCWJIEK-UHFFFAOYSA-N	231.255	0.204	0	1	BCAF	
CCn1c(NN)nc2ccc(OC)cc2c1=O	26189469	SZIKLYAOVJLCEH-UHFFFAOYSA-N	234.259	0.711	0	1	BCAF	
CCc1nc2c(=O)nc(O)n(C)c2nc1CC	28010096	QRBZQCZFHKTERZ-UHFFFAOYSA-N	234.259	0.554	0	1	BCAF	
O=C(c1occc1F)N1C[C@H]2CNC[C@@H]2C1	95579684	WXFJHDPNAFRAND-HTQZYQBOSA-N	224.235	0.710	0	1	BCAF	
COC(=O)[C@@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21	238773198	PVRAUNLTOQAVPR-XQXXSGGOSA-N	232.232	0.051	0	1	BCAF	
O=C(O)/C=C/C=C/c1nc2c(O)nc(O)nc2[nH]1	587967322	GZJLKYSUNKWWBJ-ZPUQHVIOSA-N	248.198	0.418	0	1	BCAF	
NC(=O)c1c(O)c2n(c1N)Cc1ccccc1C2	957999545	NUQQZCMKHQJWNL-UHFFFAOYSA-N	243.266	0.827	0	1	BCAF	
C[C@]1(O)C[C@H]2C[C@H]1[C@H](C(=O)O)[C@@H]2C(=O)O	263591132	DCZRSTLRLDUBSX-MOJLSERCSA-N	214.217	0.179	0	3	BCAF	
C[C@@]1([C@@H](N)NO)NCCc2ccc(O)cc21	963350909	DYXQXJFMXGJEGR-WDEREUQCSA-N	223.276	0.017	0	1	BCAF	
C[C@H](O)[C@H](O)CCc1cccc(O)c1C=O	2356329299	AVCULLXNARTUHA-GZMMTYOYSA-N	224.256	0.879	0	1	BCAF	
C[C@H]1C[C@H](C(F)(F)F)N2NC=C(C(=O)O)C2=N1	13124530	SZSHWGGRXRTHKV-UJURSFKZSA-N	249.192	0.897	0	3	BCAF	
COc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1C	6521467	HVGFZXHXFFJSCJ-DTWKUNHWSA-N	238.243	0.006	0	1	BCAF	
CC[C@@H](C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13783289	YRASDMUWFUDPGT-VEVYYDQMSA-N	229.276	0.796	0	1	BCAF	
CC(C)C[C@H](CC(=O)O)NC(=O)C[C@H](C)N	95635631	YVNOSMHDDYFOEO-DTWKUNHWSA-N	230.308	0.729	0	1	BCAF	in-vitro
Cc1cc2cncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	96902881	WVMWRYGUFBVQSK-HBNTYKKESA-N	249.270	0.380	0	1	BCAF	
CC[C@H]1C(=O)N2N=CSC2=[N+](CC)C1=O	101195703	KSQLNFRGSBRFHO-ZCFIWIBFSA-N	226.281	0.460	0	1	BCAF	
N[C@]1(C(=O)O)C[C@@H](CCCP(=O)(O)O)C1	101570541	RUHPRSCJALEDCA-WRXNHJIOSA-N	237.192	0.136	0	1	BCAF	
C[C@@H]1COC[C@@H]1CN1CCCN/C1=C\[N+](=O)[O-]	103291979	ZYCANBPHYXSTKJ-CZHASVRMSA-N	241.291	0.640	0	1	BCAF	
COCC(=O)Cc1nc2ccc(OC)nc2[nH]1	587563548	UBGVBEOSJMXGES-UHFFFAOYSA-N	235.243	0.725	0	1	BCAF	
Nc1cccc(N2C(=O)[C@@H](O)N(C3CC3)C2=O)c1	957725184	WGQNHUZZXCDBDR-SNVBAGLBSA-N	247.254	0.518	0	1	BCAF	
CC[C@H](C)CC[C@@H](O)[C@H]1C(=O)OC[C@H]1CO	5924748	LOMGRMLVVBQVNJ-ZDCRXTMVSA-N	230.304	0.955	0	1	BCAF	in-vitro
O=C(OC[C@@H](O)CO)c1ccc(Cl)cc1	6092730	WUFCRWUDJPHBRT-VIFPVBQESA-N	230.647	0.850	0	1	BCAF	biogenic
CCN1CNS(=O)(=O)c2cc(Cl)cnc21	40847002	IZQBALPMHRIRHP-UHFFFAOYSA-N	247.707	0.811	0	1	BCAF	
CCCN1C(=O)C(C)(C)OS1(=O)=O	95583623	WDZBLDUZOFZSIY-UHFFFAOYSA-N	207.251	0.279	0	1	BCAF	
COC(=O)C1=CC[C@H](O)[C@H]2C(CO)=CC[C@@H]12	2356761367	CGCRMVKOKHYOOX-LSJOCFKGSA-N	224.256	0.405	0	1	BCAF	
C[C@H]1CCC[C@H]2N(C)C=C(C(N)=O)C(=O)N12	6037562	PDYZVPFJLHCRGG-CBAPKCEASA-N	223.276	0.028	0	1	BCAF	
O=CN(O)C[C@@H](Cc1ccccc1)C(=O)O	13530338	JLLYWHVRZCWYOH-SNVBAGLBSA-N	223.228	0.778	0	1	BCAF	
CN1CC[C@]2(NC(=O)NC2=O)c2ccccc21	26492122	UTZSUGAXSPSXPA-LBPRGKRZSA-N	231.255	0.561	0	1	BCAF	
COCOC(=O)C1=CS[C@H]2CC(=O)N12	27519753	CSSGYJKGNQBGES-ZETCQYMHSA-N	215.230	0.280	0	1	BCAF	
Cc1cccc(C[C@H](C(=O)O)[C@H](N)C(=O)O)c1	40847935	SPXVWKTUSSMSCD-UWVGGRQHSA-N	237.255	0.650	0	1	BCAF	
NC(=O)c1cccc2c1C(=O)N([C@H]1CCNC1)C2	45367150	JQZSJDHTHHCKLG-VIFPVBQESA-N	245.282	0.103	0	1	BCAF	
Nc1nccc2nc([C@H](O)C3CCOCC3)[nH]c12	586915334	CWMRZNFMPNMAPF-SNVBAGLBSA-N	248.286	1.000	0	1	BCAF	
CC(C)(C)c1nnc2nnc(N3CCCC3)nn12	1772585507	RFGLKLZBSLWEEV-UHFFFAOYSA-N	247.306	0.812	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@@H]1CCC[C@@H]1CO	3581836	XKKKDGVKVHEOQI-DTWKUNHWSA-N	247.302	0.817	0	1	BCAF	
CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O	7998466	PUPQCYXVESPHOD-IFFSRLJSSA-N	216.277	0.970	0	1	BCAF	
CCn1cnnc1CN(C)c1cc(CN)ncn1	39421007	ZUUBBBBXTLXWIL-UHFFFAOYSA-N	247.306	0.183	0	1	BCAF	
C[C@]1([C@@H](N)NO)NCCc2ccc(O)cc21	963350908	DYXQXJFMXGJEGR-QWRGUYRKSA-N	223.276	0.017	0	1	BCAF	
CC[C@H](O)/C=C/CCC(=O)NCC(=O)O	1561528156	CZJHTBIDGHMPJQ-WGAJWPLOSA-N	215.249	0.295	0	1	BCAF	
O=C([C@H]1C[C@@H]1F)N1C[C@@H]2CNC[C@@H](C2)C1	96273344	FAEVMLINNNVLLK-JXUBOQSCSA-N	212.268	0.412	0	1	BCAF	
Nc1coc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)c1	142052448	WYQZCYKTGAIARY-IUCAKERBSA-N	235.287	0.543	0	1	BCAF	
Cc1ccc2nc(CC(=O)N(C)C)[nH]c2n1	587196723	BAHJCCHSVBFRPC-UHFFFAOYSA-N	218.260	0.897	0	1	BCAF	
COC(=O)c1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cn1	587246455	LEWHVDZNPXSWPM-BQBZGAKWSA-N	246.270	0.949	0	1	BCAF	
NC(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1	587248320	MTOIRYQIPJDKCW-GFCCVEGCSA-N	246.270	0.236	0	1	BCAF	
Nc1cnc(-c2nc3c(O)ncnc3[nH]2)nc1	587252710	KHIVILRHMCCKJO-UHFFFAOYSA-N	229.203	0.098	0	1	BCAF	
CC(=O)c1ccc2c(O)nc(O)nc2n1	587560999	JOPXFVZNXBSSMK-UHFFFAOYSA-N	205.173	0.639	0	1	BCAF	
Cc1ccc(N2C(=O)N[C@@H]3CCN[C@@H]3C2=O)cc1	4236378	RRTWYMMGHRBELT-MNOVXSKESA-N	245.282	0.782	0	1	BCAF	biogenic
CN(C)c1ncc2ncc(=O)n(C3CC3)c2n1	4238745	XXGDWOOMPYLCJO-UHFFFAOYSA-N	231.259	0.587	0	1	BCAF	
CCOC(=O)C[C@H](C(=O)OCC)n1ccnc1	29412219	KIWTYXNPDAOSOB-SECBINFHSA-N	240.259	0.941	0	1	BCAF	
C[C@@H](C[N+]1=C[CH-]N(C)/C1=C/N=O)N(C)C	64281538	AJTJFQZNQCFBRH-CBFJXKFUSA-N	210.281	0.692	0	1	BCAF	
Nc1nc2nc(C3=CCCC3)[nH]c2c(=O)[nH]1	164833898	YXTFCKJXDHJEDV-UHFFFAOYSA-N	217.232	0.796	0	1	BCAF	
CN(C)C(=O)Cc1nc2ccc(C(N)=O)cc2[nH]1	587197881	WQNCUPZJDUOSPK-UHFFFAOYSA-N	246.270	0.293	0	1	BCAF	
Oc1ccc(N2CCNCC2)c2c1OCCO2	1772605078	WEYXUHPIPVELRK-UHFFFAOYSA-N	236.271	0.573	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C[C@@H]1O)C(=O)O[C@H]2C	2356520638	UNUOWDGIBRAPFZ-LKEDHPFLSA-N	210.229	0.563	0	1	BCAF	
O=C(O)CNC(=O)c1nc2ccccc2cc1O	6432	JMVWZMFXDTXDFI-UHFFFAOYSA-N	246.222	0.755	0	1	BCAF	
COc1ccccc1[C@H](O)P(=O)(O)O	13441042	KTPRMXXHCZTHQH-MRVPVSSYSA-N	218.145	0.864	0	1	BCAF	
CCC[C@@H]1C[C@H]2C[C@@H]1[C@](N)(C(=O)O)[C@H]2C(=O)O	64540057	YGBCZZSVHLXRCR-IPPQBIQMSA-N	241.287	0.925	0	1	BCAF	
CC(C)(CN)C(C)(C)C[C@H](N)C(=O)O	584879813	RBTIFYFWDOUGNO-ZETCQYMHSA-N	202.298	0.800	0	1	BCAF	in-vitro
C[C@H](NC[C@H](N)P(=O)(O)O)c1ccccc1	653866718	LRYVOWVFITYCIO-WCBMZHEXSA-N	244.231	0.800	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)[C@H](O)[C@H](O)[C@H](C)O2	2356517721	RMDHRYWEFJLSJF-FZYJTZEISA-N	238.239	0.848	0	1	BCAF	
C[C@H](O)C=C[C@@]1(O)[C@]2(C)C[C@H](O)C[C@]1(C)CO2	2356681180	KCLMUIFNZXEZFL-QWQWKMKNSA-N	242.315	0.604	0	1	BCAF	
Nc1ncc(C=O)c(NCC2(CO)CCC2)n1	1645711	PGIGEODLWGCJKC-UHFFFAOYSA-N	236.275	0.446	0	1	BCAF	
Nc1cccc(Cn2cnc3nc[nH]c(=O)c32)c1	27188296	DAUNZGDCWYXZIK-UHFFFAOYSA-N	241.254	0.750	0	1	BCAF	
CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O	40639258	ARZSFUWKKPPDAB-VIFPVBQESA-N	227.260	0.423	0	1	BCAF	
NC1=CC(N)=N[C@@H]2SC(c3ccccc3)=NN12	82152329	QFUIRIHSWCWKLL-NSHDSACASA-N	245.311	0.852	0	1	BCAF	
CNc1nc2cc3c(=O)[nH]c(N)nc3cc2[nH]1	87722341	MRAWGMPHZYODAJ-UHFFFAOYSA-N	230.231	0.423	0	1	BCAF	in-vitro
N[C@@]1(c2nc3ccc(CCO)cc3[nH]2)CCOC1	587248291	LSGZDGXPEHCKMW-ZDUSSCGKSA-N	247.298	0.672	0	1	BCAF	
Nc1ccc(Cc2nc3c(N)ccnc3[nH]2)cn1	587254154	HQEJYBVAHSKNPU-UHFFFAOYSA-N	240.270	1.108	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2cnccc2[nH]1	587260478	XGGHBHZOMIOIHY-ZETCQYMHSA-N	234.259	0.911	0	1	BCAF	
COc1ccc2c(c1)C(=O)O[C@@H](CO)C2	653711350	CACHFBDTEQDONX-SECBINFHSA-N	208.213	0.769	0	1	BCAF	
C=CC(=O)N1C(=O)C=C[C@@]12CCCC21OCCO1	653766931	HXCDLPFSLMUXNN-GFCCVEGCSA-N	249.266	0.763	0	1	BCAF	
CC=CC1=CC(=C[C@H](O)[C@@H](C)O)OC1=O	2356742852	GHAQSPHOVQZZBH-XCBNKYQSSA-N	210.229	0.671	0	1	BCAF	
CC1=CC(O)(O)CC(C)(C)[C@@H]1C=CC(C)(O)O	2356759261	XBFYXUXQJGIFHA-SNVBAGLBSA-N	242.315	0.917	0	1	BCAF	
CCOP(=O)(OCC)OC[C@H](N)C(=O)O	6595392	MOFCKRBDMJNCOC-LURJTMIESA-N	241.180	0.596	0	1	BCAF	in-vivo
N=c1[nH]cc2nc([C@H]3CC[C@@H](O)CC3)nc-2[nH]1	586895884	AXQIDVLWMGRXKW-KNVOCYPGSA-N	233.275	0.736	0	1	BCAF	
CC(C)C[C@H](O)c1nc2c(O)nc(O)nc2[nH]1	586900937	LIOWSBVSHVTDIN-YFKPBYRVSA-N	238.247	0.844	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cncc(OC)c2[nH]1	587236459	WMPIXFJUYPTRIQ-RNFRBKRXSA-N	246.270	0.816	0	1	BCAF	
CNC(=O)[C@@H]1C(=O)N=NN1CCC(C)C	1772588996	SSNMLIWMLTVUOO-SSDOTTSWSA-N	212.253	0.357	0	1	BCAF	
C[C@@H]1c2c(c(C=O)cn2C)[C@@H](O)C[C@@H]1O	2356799567	UOUNAWWCBHCAFG-XVYDVKMFSA-N	209.245	0.739	0	1	BCAF	
CCCCn1c(=O)c2[nH]cnc2n(CC)c1=O	13473619	YYHGXLQGUIQFST-UHFFFAOYSA-N	236.275	0.706	0	1	BCAF	
Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12	28222965	ARPIRHYHUOOCNG-SFYZADRCSA-N	245.286	0.901	0	1	BCAF	
O=C(Cc1ccccc1)N[C@@H](CO)CCO	28826365	PYKFVVHWFVMOMS-LLVKDONJSA-N	223.272	0.089	0	1	BCAF	
CC[C@@H](CO)N1C(=O)[C@H]2CSC[C@H]2C1=O	49052435	DEHNZRNSQCVHEO-BIIVOSGPSA-N	229.301	0.105	0	1	BCAF	
C[C@H]1C[C@H]1C(=O)N1C[C@@H]2CNC[C@H](C2)C1	101689061	KPHRNXIFUJLFNL-XWLWVQCSSA-N	208.305	0.710	0	1	BCAF	
C[C@@H](O)/C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O	238788140	CTCKPFXFWVNGLG-DHPVEMQPSA-N	244.331	0.586	0	1	BCAF	
C[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)N(C)C	587189932	FKAJQRBYNPYMDT-LURJTMIESA-N	220.280	0.210	0	1	BCAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2c[nH]c(=N)[nH]c-2n1	587963938	WKWSVJQAYRDMBE-BQBZGAKWSA-N	245.286	0.875	0	1	BCAF	
CN(/C=C1\NC(=O)c2ccccc2N1)CC(=O)O	957725157	JSPFIJRIRQQPRC-POHAHGRESA-N	247.254	0.657	0	1	BCAF	
C[C@H](CN)CNCCCCNC[C@H](C)CN	1857602443	PMVOXPLLFQZKIE-VXGBXAGGSA-N	230.400	0.135	0	1	BCAF	
C[C@H](O)C=C[C@@H]1C(C)(C)[C@H](O)C[C@H](O)[C@]1(C)O	2356578455	SLETUNZSOAVNDN-FTEPDLOASA-N	244.331	0.442	0	1	BCAF	
CCOCc1nc(O)c2ncc(O)nc2n1	13889976	GPTKOEVRJWAAMW-UHFFFAOYSA-N	222.204	0.368	0	1	BCAF	
O=C(O)[C@H]1[C@@H]2CC[C@H]([C@H]1C(=O)O)C21OCCO1	26669731	FQHRWMZILALAJG-KVFPUHGPSA-N	242.227	0.171	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)COCC3	587562442	ALWXYBIJDMVKJK-UHFFFAOYSA-N	219.200	0.509	0	1	BCAF	
O=C(O)[C@H]1C[C@H](C/C=C/P(=O)(O)O)CCN1	13650374	KWMQTYXPEOXMJB-TXBDQOJXSA-N	249.203	0.521	0	1	BCAF	
NC/C=C(/F)COc1ccc(C(N)=O)cc1	84654873	YVXSKOJVHAUISZ-WEVVVXLNSA-N	224.235	0.976	0	1	BCAF	
COC(=O)C1=CNC=C2[C@H](C)NC(=O)C[C@@H]12	85951362	IKCNLFVLSHDTRC-NKWVEPMBSA-N	222.244	0.055	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587121906	AMDAGQXNPKMNTD-GBXIJSLDSA-N	244.661	0.728	0	1	BCAF	
NCC(=O)NCc1nnc(-c2ccccc2)o1	1772592726	UMXYXILAIFJACO-UHFFFAOYSA-N	232.243	0.312	0	1	BCAF	
CC=C1COC(=O)C2=C1OC(=O)C[C@H]2OC	2356544677	YGMCLLBEQOVTOF-SSDOTTSWSA-N	224.212	0.706	0	1	BCAF	
CC=CC1=CC(=C[C@H](O)[C@H](C)O)OC1=O	2356742853	GHAQSPHOVQZZBH-XVKPBYJWSA-N	210.229	0.671	0	1	BCAF	
COC(=O)[C@@H](CC(C)C)CN(O)C=O	27105544	XDMGHAHHZVJBBJ-QMMMGPOBSA-N	203.238	0.669	0	1	BCAF	
CCCN1CCO[C@@H]2Cc3n[nH]cc3C[C@H]21	27648945	MMWBZHVPEPJHJM-VXGBXAGGSA-N	221.304	0.988	0	1	BCAF	
CC(C)=CCNC(=N)NCCCCNC(=N)N	43017470	CQWDNBZZMTWKGD-UHFFFAOYSA-N	240.355	0.330	0	1	BCAF	
CC(C)CC(NC(=O)[C@@H](C)N)=C(O)O	69486221	UQNOZFPHQKHBCN-ZCFIWIBFSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
COC(=O)C1=C[C@@H](O)CN(Cc2ccccn2)C1	96910938	TZUKBKZVHYDLPA-GFCCVEGCSA-N	248.282	0.358	0	1	BCAF	
O=C1NCCN[C@]12C[C@@H]2c1ccccc1	299864079	LVXPDEKXSOOWLC-PWSUYJOCSA-N	202.257	0.632	0	1	BCAF	
C/C(N)=C\[C@@]1(C)c2nn(C)cc2CCN1C	963953795	DGPQHTBIYCMQPN-CRALRDPISA-N	220.320	0.986	0	1	BCAF	
Nc1cccc(C[C@@H](C(=O)O)c2cnc[nH]2)n1	26253649	PAWOJNNZSAZPFM-MRVPVSSYSA-N	232.243	0.798	0	1	BCAF	
O=C(C[C@@H]1COCCO1)C[C@@H]1COCCO1	28473670	XAENNORSVWWVNF-GHMZBOCLSA-N	230.260	0.167	0	1	BCAF	
CN1CCNC[C@@H](Cc2ccccn2)C1=O	72187510	BNIAFWGGLMXYOJ-SNVBAGLBSA-N	219.288	0.302	0	1	BCAF	
CCOC(=O)COC(=O)C1=CCNCC1	95539908	SFHUJZZSEBCMQD-UHFFFAOYSA-N	213.233	0.012	0	1	BCAF	
CC[C@@H](C)[C@@H](N)C(=O)NC(C)=C(O)O	100386955	LIAIKPXYKFUKSD-IYSWYEEDSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CC[C@@H](C(N)=O)N1C[C@H](c2cccnc2)CC1=O	114097748	WCFSNOUAIPGJNH-MNOVXSKESA-N	247.298	0.661	0	1	BCAF	
COP(=O)(OC)[C@@](C)(O)[P@@](=O)(O)OC	136393306	XEXHBXHVYROGJB-YFKPBYRVSA-N	248.108	0.970	0	1	BCAF	
NC(=O)c1cccc2nc([C@]3(N)CCOC3)[nH]c12	587248156	FYWKEAUVEBNHMB-LBPRGKRZSA-N	246.270	0.236	0	1	BCAF	
Oc1nc(O)c2ccc([C@H]3CCOC3)nc2n1	587563732	WMGPTVJSPRWBGZ-LURJTMIESA-N	233.227	0.940	0	1	BCAF	
Nc1nc(O)c2nc(/C=C/C=C/C(=O)O)[nH]c2n1	587968345	MYSWMEMSLLVJEF-ZPUQHVIOSA-N	247.214	0.295	0	1	BCAF	
COc1cc([C@@H](O)CCCCO)oc(=O)c1	2356381159	BLPGDHPHQAVVJJ-VIFPVBQESA-N	228.244	0.844	0	1	BCAF	
C[C@]12C[C@]13C(=O)OCC3=C[C@]1(O)[C@H](O)CC[C@@H]12	2356720875	MFKNNUJZDWQTMD-AOBWVBKOSA-N	236.267	0.382	0	1	BCAF	
O=C(O)CCCNC(=O)C1=CC(O)=CN[CH]1	2356873978	JGHATBZMOMSBEM-UHFFFAOYSA-N	225.224	0.058	0	1	BCAF	
N[C@@H](Cc1c(-c2ccco2)o[nH]c1=O)C(=O)O	13780071	SHYSPQUXUHGBAK-LURJTMIESA-N	238.199	0.182	0	1	BCAF	
CN1C[C@@H](Nc2cccnc2)C(=O)N(C)C1=O	29151294	TYYYQAIITLOGKT-SECBINFHSA-N	234.259	0.386	0	1	BCAF	
O=C(c1cnco1)N1C[C@@H]2CNC[C@H](C2)C1	114151854	HVYPEWIFRMKLAK-IUCAKERBSA-N	221.260	0.356	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(F)cnc2[nH]1	587234352	FJDCZHHZCJZFON-RNFRBKRXSA-N	234.234	0.947	0	1	BCAF	
Cc1cncc2nc(-c3cnc(N)nc3O)[nH]c12	587253310	GTYSYEISWOULTD-UHFFFAOYSA-N	242.242	1.011	0	1	BCAF	
CC[C@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@@H]21	49110476	SYZZVQFBZIIAPM-XAHCXIQSSA-N	216.248	0.886	0	1	BCAF	
COc1nccc2nc([C@]3(N)CCOC3)[nH]c12	587248868	YGCPQFJXUIFJTD-NSHDSACASA-N	234.259	0.541	0	1	BCAF	
Cn1ncnc1-c1ccc2c(O)nc(O)nc2n1	587556749	DSOQCHKSOKBUEY-UHFFFAOYSA-N	244.214	0.232	0	1	BCAF	
COC(=O)Cc1ccc2c(O)nc(O)nc2n1	587559019	DWVPXPCHUUMEHL-UHFFFAOYSA-N	235.199	0.152	0	1	BCAF	
CC/C=C/C[C@@H](O)CC(=O)NCC(=O)O	1561528224	QPITYGLJBWJERK-MPJRPATESA-N	215.249	0.295	0	1	BCAF	
OC[C@@H](O)c1cc2ccc(O)cc2cn1	1857609277	OBOLRMAJLIMIGK-LLVKDONJSA-N	205.213	0.966	0	1	BCAF	
COc1cccc2c1[C@H](O)[C@H](O)C[C@@H]2O	2356720233	UKFNTIAARGWWOP-VAOFZXAKSA-N	210.229	0.527	0	1	BCAF	
CC(C)C[C@@H](CO)N1CCNCCC1=O	15935027	XUCNOFLQDQGSAG-JTQLQIEISA-N	214.309	0.215	0	3	BCAF	
COC(=O)c1c[nH]n2c(=O)c(Cl)c(C)nc12	104089129	JBQALDIGFZUGCW-UHFFFAOYSA-N	241.634	0.771	0	3	BCAF	
COC(=O)[C@H](C)NC(=S)Nc1ccccn1	26575121	IMEYGNNTAOVHPM-ZETCQYMHSA-N	239.300	0.930	0	1	BCAF	
CCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1	26971147	MEUFIPDIZUSGJE-UHFFFAOYSA-N	228.156	0.220	0	1	BCAF	
COC1=CC(=O)O[C@H](/C=C/C(=O)O)[C@H]1C	40861785	GJUNORWHWDKCEM-KYNVUQBWSA-N	212.201	0.719	0	1	BCAF	
CC(C)[C@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587259732	ZTVAROVPOWGYJG-LURJTMIESA-N	206.253	0.373	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@@H]1O[C@H]1CC3	587562892	MKKOZJXZIGCCNU-POYBYMJQSA-N	231.211	0.822	0	1	BCAF	
CC[C@H](O)C[C@@H](O)c1cc(OC)cc(=O)o1	2356639028	AWQOSUDFARWYOX-IONNQARKSA-N	228.244	0.843	0	1	BCAF	
CCOc1cccc2c1=NCC=2OC(=O)OC	2356863652	VHLJKKHZEGTGAM-UHFFFAOYSA-N	235.239	0.610	0	1	BCAF	
CC(=O)N[C@H]1CCCCN(C(C)C)C1=O	199719371	CKZUWIQSTGMUGL-JTQLQIEISA-N	212.293	0.912	0	3	BCAF	
N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12	8296564	JYCBVFPWQJPJJN-WPRPVWTQSA-N	231.255	0.181	0	1	BCAF	biogenic
O=S(=O)(NO)C(Cl)(Cl)Cl	10450202	ACUCWGGAKLORQX-UHFFFAOYSA-N	214.457	0.623	0	1	BCAF	
CC(=O)N1N=C(c2ccncc2)O[C@H]1C	103293943	ZTWNGRYPABXQGK-QMMMGPOBSA-N	205.217	0.968	0	1	BCAF	
C[C@@H]1C/C=C/[C@@H](O)C/C=C\[C@@H](O)CC(=O)O1	238788763	WIRADFMHKYOZSJ-HMRGLHPMSA-N	226.272	0.936	0	1	BCAF	
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C21OCCO1	299809562	FQHRWMZILALAJG-NGJRWZKOSA-N	242.227	0.171	0	1	BCAF	
CCC/C=C/C[C@H](O)C(=O)NCC(=O)O	1561528267	ZLCNSSXZYLNMRU-ZJELKQJVSA-N	215.249	0.295	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H](O)C=C[C@H](O)CC(=O)O1	2356328158	PTCQELNOCBFIRX-ZDCRXTMVSA-N	244.287	0.131	0	1	BCAF	
C[C@@H]1[C@@H]2[C@H](C[C@]1(C)O)OC(=O)[C@]2(C)O	2356846848	ORCDXOHZCRZPRS-GKVHRYEBSA-N	200.234	0.070	0	1	BCAF	
CCCn1cnc2c1c(=O)[nH]c(=O)n2CCC	12405453	PAFAWJVFVCLETB-UHFFFAOYSA-N	236.275	0.706	0	1	BCAF	
NC(=O)c1cn([C@@H](CO)c2ccccc2)cn1	13488358	VZRIWPRGGIRLSD-NSHDSACASA-N	231.255	0.564	0	1	BCAF	
COc1ccc2c(c1C=O)C[C@@H](O)OC2	40914719	INJWUWJSNSDWTL-NSHDSACASA-N	208.213	0.899	0	1	BCAF	
COc1cc(C(=O)[C@H](C)O)cc(OC)c1O	114353247	HBOJXVDFLHJNLK-LURJTMIESA-N	226.228	0.973	0	1	BCAF	
COc1cc(/C=C2/NC(=S)N(C)C2=O)ccn1	474604954	FOAMOVZERQGUCL-VMPITWQZSA-N	249.295	0.778	0	1	BCAF	
C[C@H]1Cc2nc3nc(O)nc(O)c3cc2C[C@@H]1O	587561788	VUVHBEWFBKICCM-CDUCUWFYSA-N	247.254	0.532	0	1	BCAF	
C[C@@H](O)/C=C/[C@@]1(O)[C@]2(C)CO[C@@]1(C)C[C@@H](O)C2	238781093	KCLMUIFNZXEZFL-SPYANFIISA-N	242.315	0.604	0	1	BCAF	
OC[C@H](O)[C@@H](O)[C@H]1C=Nc2ccccc21	2356726860	YJIGBYVZIGKYNR-LSJOCFKGSA-N	207.229	0.200	0	1	BCAF	
Cc1ccnc2nc(NC(=O)[C@@H]3CCCO3)nn12	6746254	JCOGBYCHFDMTSI-QMMMGPOBSA-N	247.258	0.550	0	1	BCAF	
O=C1COc2ccc(NC3=NCCN3)cc2N1	29347557	FKEPEYQVIVKVEZ-UHFFFAOYSA-N	232.243	0.389	0	1	BCAF	
Cc1cccc2c1C(=O)N[C@H]1CCNCCN21	45338747	IDTOIAGIXRXDMI-LLVKDONJSA-N	231.299	0.864	0	1	BCAF	
CC(C)NC[C@H](O)c1ccc2c(c1)=NC(=O)N=2	169347098	BPSZEXVHPCWODK-NSHDSACASA-N	233.271	0.091	0	1	BCAF	
COc1cc([C@H](O)[C@H](C)O)cc(OC)c1O	223179034	NOLSWZJTRRHKTQ-QUBYGPBYSA-N	228.244	0.824	0	1	BCAF	
COc1cncc2nc(CC3OCCO3)[nH]c12	586907734	JSCREODHOTZWHU-UHFFFAOYSA-N	235.243	0.882	0	1	BCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2C[C@@H]1O	587561784	VUVHBEWFBKICCM-ANLVUFKYSA-N	247.254	0.532	0	1	BCAF	
CCOC(=O)Cc1nc2c(N)ccnc2[nH]1	587777335	FILOHFQDQALSMV-UHFFFAOYSA-N	220.232	0.646	0	1	BCAF	
COC(=O)[C@H]1CC2=C(CN1C)N(C(C)C)[CH]N2	2356309552	QVOUHNOESKPDLP-SNVBAGLBSA-N	238.311	0.508	0	1	BCAF	
COC(=O)C1=CO[C@H]2O[C@H]3O[C@H](C)C[C@H]2[C@@H]13	2356578539	VWHJPIGTANFGGX-ZHKVNHSDSA-N	226.228	0.797	0	1	BCAF	
O=C1c2ccccc2S(=O)c2n[nH]nc21	26377479	PMAXVWPIGCDYJQ-UHFFFAOYSA-N	219.225	0.516	0	1	BCAF	
C[C@@H](NC[C@@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	26502837	WMPOZDRIYMQHEX-LPTSXCQYSA-N	236.315	0.031	0	1	BCAF	
C[C@H]1CCn2cc(nn2)COC[C@@H](C)NC1=O	95661872	MRNKZGPGHCJHTA-DTWKUNHWSA-N	238.291	0.339	0	1	BCAF	
C[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@H]1O	2356642965	APTILXZOKTWIKG-IGJIYHIXSA-N	210.185	0.690	0	1	BCAF	
CC(=O)SC[C@@H]1CCN(CC(=O)O)C1=O	26026676	ATGPLQUGVLBPLW-ZETCQYMHSA-N	231.273	0.199	0	1	BCAF	
CC1=C2C(=O)N[C@H](N)N=C2N(CC(C)C)C=C1	27424405	JFHPIYDRBRORCK-GFCCVEGCSA-N	234.303	0.559	0	1	BCAF	
Cc1nc2ncnn2c2c1CCN2C(C)(C)CO	28013301	QOSNQSCWGBQGFB-UHFFFAOYSA-N	247.302	0.566	0	1	BCAF	
CSc1nc(CCO)cc(N2CCC2)n1	28653409	NOEUIEUNVMGDCV-UHFFFAOYSA-N	225.317	0.943	0	1	BCAF	
N[C@H](C(=O)O)c1cnn(O)c1CC1CC1	28713712	MOTBOCIBPUKRGT-QMMMGPOBSA-N	211.221	0.157	0	1	BCAF	
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C(N)=O	28948105	RKPJMNDWLLIELL-LBPRGKRZSA-N	245.282	0.849	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/[C@@H](F)[C@@H]1CO	34947155	WYSBZIQYOIAWBJ-NJTNZHIYSA-N	235.222	0.210	0	1	BCAF	
Nc1cnc(-c2nc3cc(N)c(N)cc3[nH]2)nc1	587252641	GPRFYRDTDQUMTQ-UHFFFAOYSA-N	241.258	0.767	0	1	BCAF	
CC(=CCO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H]1C	2356326645	YWPKCZZSHZEQGJ-UTLUCORTSA-N	228.288	0.874	0	1	BCAF	
CO[C@@H]1O[C@H](C)C[C@]2([C@@H](C)O)OC(=O)O[C@H]12	2356438107	RVHKNUCXGMWYPR-VRRGKTLJSA-N	232.232	0.423	0	1	BCAF	
O=C1NC(=O)C(CCCc2ccccc2)C(=O)N1	103235097	RMBAKVGJCGZYDS-UHFFFAOYSA-N	246.266	0.992	0	1	BCAF	
CC(=O)Cc1ccc2c(O)nc(O)nc2n1	587561304	NRMKGTDTBHISQE-UHFFFAOYSA-N	219.200	0.568	0	1	BCAF	
CC(=O)N[C@@H]1C[C@H]2CCCC[C@@H]2C(=O)N1	618011974	LLDPFZTZAKNNQW-UTLUCORTSA-N	210.277	0.775	0	1	BCAF	
CO[C@H]1C=C(c2ccccc2N)C(=O)N1	2356799313	UHOSDVKGUPVFLL-JTQLQIEISA-N	204.229	0.755	0	1	BCAF	
Cc1cc(=O)c(O)c(CNC(=O)C(C)C)n1C	13558683	BOMJNMNLLPJGQR-UHFFFAOYSA-N	238.287	0.672	0	1	BCAF	
N[C@@](Cc1ccccc1)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O	27106689	XQZXVWQHFHFIIL-OPQQBVKSSA-N	249.266	0.732	0	1	BCAF	
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1C[C@@H](O)CCN31	28972940	XBTUEUZQDYSZCE-XZUYRWCXSA-N	233.267	0.376	0	1	BCAF	
O=c1[nH]ccc2c(N[C@H]3CCC[C@@H]3O)ncnc12	96285222	SKAIRGYGYSGPOG-IUCAKERBSA-N	246.270	0.643	0	1	BCAF	
Cn1cnc2c(N)[n+](Cc3ccccc3)cnc21	101089524	UHYTVPSSWHICTD-UHFFFAOYSA-O	240.290	0.886	0	1	BCAF	
CC(=O)c1ccc(NS(C)(=O)=O)c(O)c1	103275883	PBEIRZIBJDQPAN-UHFFFAOYSA-N	229.257	0.966	0	1	BCAF	
Cc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O	299860296	IZYWDHWSSJLIAL-PLNGDYQASA-N	248.238	0.673	0	1	BCAF	
COc1cccc(Nc2nc(N)nc(N)c2N)c1	1651355	OUBICDONMHNYPR-UHFFFAOYSA-N	246.274	0.975	0	1	BCAF	
CN(C)CC/N=c1/c(-c2ccccc2)c(O)c1=O	6749117	GMXNAIRJSYPGMH-QINSGFPZSA-N	244.294	0.757	0	1	BCAF	
Cc1ccc2nc(N)nc-2c2c1nc(N)n2C	14682232	WZOZTRVQIMGXAL-UHFFFAOYSA-N	228.259	0.941	0	1	BCAF	
COc1nc(C)c(CCOC(C)=O)c(OC)n1	49073311	NBDFBDZOMPGTQD-UHFFFAOYSA-N	240.259	0.908	0	1	BCAF	
COCC1=NNC(=O)[C@H]1Oc1ccccc1	101851768	OZWFTNVTJCKBSO-JTQLQIEISA-N	220.228	0.566	0	1	BCAF	
Nc1c2ncnc-2ncn1/C=C1\C[C@@H]1CO	102407493	CLBCBJLMNIVBFS-XBNAYDIESA-N	217.232	0.213	0	1	BCAF	
OC1(c2nc3cnncc3[nH]2)CCOCC1	586913787	OONFTKLVUBCEFZ-UHFFFAOYSA-N	220.232	0.351	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(CO)cc2[nH]1	587234615	HIOJDWSIHLCTQW-BDAKNGLRSA-N	245.282	0.905	0	1	BCAF	
CC(=O)N[C@@H]1CC[C@@H]2[C@@H](OC(C)=O)CCN2C1	4097044	UQNSGOYQGBXKSN-UTUOFQBUSA-N	240.303	0.291	0	1	BCAF	biogenic
O=C1NC(=O)[C@@H]([C@@H]2CCc3ccccc3C2)N1	5776464	FMBABMLMIJOJTN-GHMZBOCLSA-N	230.267	1.000	0	1	BCAF	
[O-][n+]1cc(N2CCNCC2)nc2ccccc21	25968084	KZTXTPUFEZUBHX-UHFFFAOYSA-N	230.271	0.278	0	1	BCAF	
CC(=O)Nc1ccc(OC[C@H](O)[C@H](C)N)cc1	28768876	KVOJJQCIKSYBTG-UFBFGSQYSA-N	238.287	0.732	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@H](C)[C@H](O)[C@H](O)[C@@H]2O1	40461414	NSMUZJFVLPCEBO-HPENLJRUSA-N	242.319	0.261	0	1	BCAF	
O=C1N=C2OC(c3ccc(Cl)cc3)=NN2C1=O	82151369	HYUITQPTTIFFGH-UHFFFAOYSA-N	249.613	0.757	0	1	BCAF	
CO[C@H]1COCCN(C(=O)c2ccno2)C1	96296482	HSPWOCIPXYTISF-MRVPVSSYSA-N	226.232	0.162	0	1	BCAF	
CC(=O)N[C@@H](CC(C)C)C(=O)SCC(=O)O	169322902	FEEBBURAWDHMKA-QMMMGPOBSA-N	247.316	0.882	0	1	BCAF	
NCCOCc1nc2cnc(Cl)[nH]c-2n1	587245180	PHSSTUWWHIDVFD-UHFFFAOYSA-N	227.655	0.433	0	1	BCAF	
Nc1cc2nc([C@]3(N)CCOC3)[nH]c2cc1N	587248107	CZBRXIUEVPCUEQ-NSHDSACASA-N	233.275	0.302	0	1	BCAF	
Cc1cc2c(c(O)c1C)C(=O)C[C@@H](O)[C@@H]2O	2356466151	VRGDKEJODCLSBA-BXKDBHETSA-N	222.240	0.990	0	1	BCAF	
COc1cc([C@H](O)C(=O)CO)cc(OC)c1O	2356623886	NHUYEAZIRXDYBS-JTQLQIEISA-N	242.227	0.004	0	1	BCAF	
COc1cc(=O)oc(C)c1CC(=O)[C@@H](C)O	2356722923	UCSDPATZVVSYMY-ZCFIWIBFSA-N	226.228	0.449	0	1	BCAF	
CCNc1nc(NCC)nc(OCC(=O)O)n1	5008225	CRVCOAFXHZMSTF-UHFFFAOYSA-N	241.251	0.199	0	3	BCAF	
CCOC(=O)C1C2C1C1C(C(=O)OCC)C21	1659569	GPNXEVNTZANIMK-UHFFFAOYSA-N	224.256	0.851	0	1	BCAF	
COCC[C@@H]1CN(c2ccc(O)cc2)NC1=O	13821677	FWYBLFKATYULQX-SECBINFHSA-N	236.271	0.896	0	1	BCAF	
[O-][n+]1nn(-c2ccccc2)c(CO)c1Cl	84690239	JESTWMQEZRDMBQ-UHFFFAOYSA-N	225.635	0.651	0	1	BCAF	
CCCC[C@]1(O)OC(=O)C2=C1CC[C@H](O)[C@H]2O	238773660	ZZFPYEQIYOWDGH-XRNSZHNASA-N	242.271	0.234	0	1	BCAF	
Cn1nc(-c2nc3ccnc(N)c3[nH]2)c(F)c1O	587156149	WQQIIIDTCMHONY-UHFFFAOYSA-N	248.221	0.785	0	1	BCAF	
COC(=O)N(O)C/C=C/P(=O)(O)O	1857538567	VKPFUXZHJQCXIS-DUXPYHPUSA-N	211.110	0.135	0	1	BCAF	
CNC(=O)C1=C(C)NC(=O)N[C@H]1c1ccncc1	45302426	YXOCDTACUVQZFA-JTQLQIEISA-N	246.270	0.456	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1COC[C@@H]1C	103291953	RTLFKTIEKKMTAV-JMJMLWOWSA-N	215.253	0.154	0	1	BCAF	
CCC[C@]1(N)C[C@H](OC)O[C@H](C)[C@H]1O	105526705	ISURZKXDHYVLDF-KYXWUPHJSA-N	203.282	0.626	0	1	BCAF	
O=C(O)/C=C/C=C\c1nc2c(O)nc(O)nc2[nH]1	587967320	GZJLKYSUNKWWBJ-HSFFGMMNSA-N	248.198	0.418	0	1	BCAF	
CO[C@@H](O)/C=C(\C)O[PH](O)(OC)OC	1144940052	ZORLPBUXCRYBTR-WEWAHIQMSA-N	228.181	0.567	0	1	BCAF	
CC[C@@H]1COC[C@@H]1CN/C(=C/[N+](=O)[O-])NC	103291958	QHEYTIZEWKNEBW-BUDQVDAVSA-N	229.280	0.544	0	1	BCAF	
O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1	101083576	KGFHTAYAXQMJGU-UHFFFAOYSA-N	234.207	0.872	0	1	BCAF	
Clc1cc(N2C[C@H]3C[C@@H]2CN3)ncn1	28708949	BIWZTDZVOSCHFX-RNFRBKRXSA-N	210.668	0.681	0	1	BCAF	
CC[C@H](O)[C@]1(C)OC(=O)[C@H](C)[C@H]1OCOC	2356696380	WVGBUXOISHDVKR-LOKLDPHHSA-N	232.276	0.698	0	1	BCAF	
CC1(C)[C@H](CS(=O)(=O)O)OC(=O)N1Cl	71341487	SYUZMDCVNAWBEH-BYPYZUCNSA-N	243.668	0.627	0	1	BCAF	
Cc1cc(N2C[C@H]3C[C@H]2CN3)nnc1Cl	253676009	LPMRSAKXONQJPJ-SFYZADRCSA-N	224.695	0.989	0	1	BCAF	
C[C@@H]1O[C@H]1c1nc2c(O)nc(S)nc2[nH]1	586916805	DXGKJWJERMIOFP-ZAFYKAAXSA-N	224.245	0.807	0	1	BCAF	
COCC(=O)Cc1nc2cnncc2[nH]1	587562671	CKFDMVHGBVTUNG-UHFFFAOYSA-N	206.205	0.111	0	1	BCAF	
CN1C=CN(CCCS(C)(=O)=O)C1=CN=O	1857562078	ITNKROCVYZUUDK-UHFFFAOYSA-N	245.304	0.705	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](C(F)(F)F)CC1=O	13559041	YIXBPAQLYOOJEI-WDSKDSINSA-N	238.209	0.661	0	1	BCAF	
CN1C(=O)c2cccn2[C@@H](CCC(=O)O)C1=O	13781491	XYSGESXASWFULF-QMMMGPOBSA-N	236.227	0.506	0	1	BCAF	
COc1c(C)cc(CO)c2c1C(=O)O[C@@H]2O	15217477	CJGNVGGNKORTNX-JTQLQIEISA-N	224.212	0.657	0	1	BCAF	
O=C1C/C(=C\c2ccccc2O)C(=O)N1	169329439	UCZKZZFMEDFZCD-VMPITWQZSA-N	203.197	0.822	0	1	BCAF	
Cc1cc2c(cc1F)[C@](C)([C@@H](N)NO)NCC2	962374538	LCGRLAWCTWAVKX-NWDGAFQWSA-N	239.294	0.759	0	1	BCAF	
CN(C)C(=O)c1ccc2oc(CN)cc(=O)c2c1	1857599547	VAXQXKKNZLBUTJ-UHFFFAOYSA-N	246.266	0.954	0	1	BCAF	
CC=C1C(=O)O[C@H]2C[C@H]1C(C(=O)O)=CO2	2356571068	HRQTURYIXBOKDA-SVRRBLITSA-N	210.185	0.821	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](CC2CC2)CC1=O	13559088	IHYNOEHNHISISC-ZJUUUORDSA-N	224.304	0.899	0	1	BCAF	
NS(=O)(=O)OCC1Oc2ccccc2O1	13612347	UAXDMVNWVLYKAY-UHFFFAOYSA-N	231.229	0.004	0	1	BCAF	in-vivo
N=C(N)NC(=O)c1cc(O)c2cc(F)ccc2n1	29479647	BXXJKUWYBGWGAQ-UHFFFAOYSA-N	248.217	0.703	0	1	BCAF	
C[C@H]1C[C@@H](O)N(Cc2ccncc2)C(=S)N1	103201929	LCMYAOOBRFCNTN-WCBMZHEXSA-N	237.328	0.869	0	1	BCAF	
COCCCNc1nccc(-c2c[nH][nH]c2=O)n1	299849410	JJUBUJGKALVGNR-UHFFFAOYSA-N	249.274	0.608	0	1	BCAF	
CC(C)[C@](C)(O)c1nc2c(N)ncnc2[nH]1	586893455	ZGWSHAQSDNJNQB-JTQLQIEISA-N	221.264	0.799	0	1	BCAF	
COC(=O)c1cc2nc(CCO)[nH]c2cn1	586894455	GJWIJTWPZCPEQZ-UHFFFAOYSA-N	221.216	0.279	0	1	BCAF	
Oc1nncc2nc([C@H]3CCOC3)[nH]c12	586912362	QWMHLYQIEZLBEU-YFKPBYRVSA-N	206.205	0.562	0	1	BCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)CO)O2	587403103	FNGJENIPGTYCRJ-GHMZBOCLSA-N	237.255	0.264	0	1	BCAF	
CN1N/C(=C\C(=O)O)c2ccccc2C1=O	957698209	MXZULGOOHWYDMZ-TWGQIWQCSA-N	218.212	0.702	0	1	BCAF	
CC(C)=CCN[C@@H](CCC(=O)O)C(=O)O	1857597377	GTTRMHDYNCRQPY-QMMMGPOBSA-N	215.249	0.860	0	1	BCAF	
COCCOCCOC[C@H]1CCCN1C	6438059	XGNZBAALEWHAJV-LLVKDONJSA-N	217.309	0.760	0	1	BCAF	
Cc1ccc2nc(N)n(C)c2c2nc(N)nc1-2	14682233	CIZDFGUXENJDIE-UHFFFAOYSA-N	228.259	0.941	0	1	BCAF	
C[C@@H]1[C@H](c2cccc(O)c2)[C@]1(N)C(=O)O	29215941	DSHSYRJOPQVLHN-CGYDSVCVSA-N	207.229	0.908	0	1	BCAF	
O=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2	34400549	PACLTKCARBDZGA-SDDRHHMPSA-N	249.266	0.697	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@H](C)N)=C(O)O	69486217	KKNSFNYPKNFVJM-WDSKDSINSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
O=C(/C=C(\O)C(=O)O)NCc1ccccc1	102205815	CFGODPRWTIFZAC-TWGQIWQCSA-N	221.212	0.829	0	1	BCAF	
CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]2N=C1	253640173	WONHXFFEUTVEGY-UOKLYIGXSA-N	234.255	0.158	0	1	BCAF	
Cc1cc2c(cc1F)[C@](C)([C@H](N)NO)NCC2	962374541	LCGRLAWCTWAVKX-VXGBXAGGSA-N	239.294	0.759	0	1	BCAF	
Cc1ccc(C(=O)c2cc(=O)n(O)c(O)n2)cc1	1857609915	CYJYFZRECPWHBL-UHFFFAOYSA-N	246.222	0.726	0	1	BCAF	
C[C@@H](O)CC[C@@H](O)C=CCCC(=O)O	2356324136	GWMRDCNMZJBGOG-BDAKNGLRSA-N	202.250	0.929	0	1	BCAF	
C[C@H](O)C[C@H](O)CC[C@H]1OC(=O)[C@H]1C	2356400760	JJZVXCYJOAIQSX-RBXMUDONSA-N	202.250	0.460	0	1	BCAF	
CCCC[C@H](O)[C@@H]1OC(=O)C=C(OC)[C@@H]1O	2356855396	RCXLTHIZMBFOFN-SWPVVBRQSA-N	230.260	0.354	0	1	BCAF	
CNc1nc(SC)nc2c1c(N)nn2C	1860114	VXBFVNYTYBWSSN-UHFFFAOYSA-N	224.293	0.709	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCO1	13116459	FBJLQFSVTYAZJY-OSUNSFLBSA-N	247.294	0.973	0	1	BCAF	
Cc1ccc2c(c1)C(=O)c1n[nH]nc1S2(=O)=O	26377516	VAXGNKAWMYAPOX-UHFFFAOYSA-N	249.251	0.490	0	1	BCAF	
Cc1cn([C@@H]2C[C@H]3CCCN3O2)c(=O)[nH]c1=O	28344247	NVURBPXEJCFSMU-BDAKNGLRSA-N	237.259	0.143	0	1	BCAF	
CCSc1nnc(NS(N)(=O)=O)s1	40835999	CHUOTDNKSODBJL-UHFFFAOYSA-N	240.335	0.266	0	1	BCAF	in-vivo
C[C@@H](NC[C@@H]1NC[C@H](O)[C@H]1O)c1ccccc1	253930069	WMPOZDRIYMQHEX-IXOXFDKPSA-N	236.315	0.031	0	1	BCAF	
NC[C@@H](O)c1cccc(OCCCO)c1O	299853630	NKPQLPDLYGBNBS-SECBINFHSA-N	227.260	0.146	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2cnnc(O)c2[nH]1	587123931	LLPZAAQXIIEGNY-NQXXGFSBSA-N	211.200	0.416	0	1	BCAF	
COC[C@H]1CCCC[C@@H]1OS(N)(=O)=O	12473249	QJWLNBMIFURHSR-SFYZADRCSA-N	223.294	0.412	0	3	BCAF	
CC(=O)NC[C@H]1CN(c2cccc(N)c2)C(=O)O1	11524881	WLAWSKMWTREJMA-NSHDSACASA-N	249.270	0.730	0	1	BCAF	
CC[C@@]1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O	26169791	XIXLNDFPQZJDDN-LBPRGKRZSA-N	234.255	0.404	0	1	BCAF	
O=C(O)CNC(=O)C[C@@H](O)c1ccccc1	1561528241	VYBVJMVAEFUFQW-SECBINFHSA-N	223.228	0.311	0	1	BCAF	
CO[C@@H]1c2c(O)cccc2[C@H](O)C[C@H]1O	2356720178	SKOOUDDDHRCSDZ-KKZNHRDASA-N	210.229	0.878	0	1	BCAF	
O=C(NO)N[C@H](Cc1ccccc1)C(=O)O	3872182	IOFPEOPOAMOMBE-MRVPVSSYSA-N	224.216	0.371	0	1	BCAF	in-vivo
O=C(O)c1cc(O)cc(OP(=O)(O)O)c1	26579802	BTPYGTUIGWLHQN-UHFFFAOYSA-N	234.100	0.562	0	1	BCAF	
COc1cccc2c1OC[C@H](C1=NCCN1)O2	27900284	RCSJODGTLFJSDV-SNVBAGLBSA-N	234.255	0.837	0	1	BCAF	
C=CS(=O)(=O)Cc1ccc2c(c1)no[n+]2[O-]	28867974	RTXMBDYANUQNRW-UHFFFAOYSA-N	240.240	0.520	0	1	BCAF	
Cc1cc(=O)n(-c2ccc3nnc(C)n3n2)[nH]1	62716023	WEVMRTYXAXFTLC-UHFFFAOYSA-N	230.231	0.220	0	1	BCAF	
O=C(O)C1=C[C@H](O)CN(Cc2cccnc2)C1	96910950	KGZGVDUOSKDTRW-NSHDSACASA-N	234.255	0.269	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2cncnc2[nH]1	586901478	QEASJQHRTXPIEX-ZETCQYMHSA-N	222.248	0.405	0	1	BCAF	
C=C1Nc2ccccc2N(CCN)C1=O	958527433	LRPFTHIBZRZBST-UHFFFAOYSA-N	203.245	0.918	0	1	BCAF	
O=C1NC(=O)/C(=C/c2cncnc2)S1	1857544286	VMFIXAMUQTYOKA-BHQIHCQQSA-N	207.214	0.801	0	1	BCAF	
OC[C@H](O)[C@@H](O)[C@@H]1C=Nc2ccccc21	2356726861	YJIGBYVZIGKYNR-MIMYLULJSA-N	207.229	0.200	0	1	BCAF	
CCC=CC=C(CO)[C@H](O)[C@@H]1CC[C@H](CO)O1	2356834837	KFBPVJSAIYMEDN-AGIUHOORSA-N	242.315	0.772	0	1	BCAF	
Nc1cc2c3c(ccn2CCCO)cnc3c1=O	2356848016	PBQSFZCULFSPMJ-UHFFFAOYSA-N	243.266	0.952	0	1	BCAF	
Nc1cc2cccc(N3CCNCC3)c2oc1=O	19902	AHWHLBJKIFHNIV-UHFFFAOYSA-N	245.282	0.785	0	1	BCAF	investigational
O=C(O)c1cccc(OS(=O)(=O)O)c1	13542289	MZYPOJMKJHCOQG-UHFFFAOYSA-N	218.186	0.566	0	1	BCAF	in-man
COC(=O)[C@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)OC)N2N=O	71318803	JKMBIVPNXHVCBT-YWIQKCBGSA-N	242.231	0.093	0	1	BCAF	
C[C@@H](O)/C=C/[C@@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2	238775007	KENVUEOHDFOVNA-GAIZREDOSA-N	240.299	0.813	0	1	BCAF	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2N=O	299813552	JKMBIVPNXHVCBT-XUTVFYLZSA-N	242.231	0.093	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2ccnc(N)c2[nH]1	587124840	PHBDDOYGELWSEK-UJURSFKZSA-N	209.228	0.898	0	1	BCAF	
CCC[C@@H](O)[C@H](O)C=CC(=O)NCC(C)C	2356574547	DVFBBRGYRFXMCJ-GHMZBOCLSA-N	229.320	0.837	0	1	BCAF	
CC(C)[C@H](N)[N+](=O)C[C@H]1CC[C@]1(O)CC(=O)O	2356813383	CGGJXAZVVKJVEO-IEBDPFPHSA-O	245.299	0.322	0	1	BCAF	
CCO[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OC	17198687	UCXFKRJNIWNODK-BWVDBABLSA-N	226.228	0.436	0	1	BCAF	
CC(C)CN1C=CC=C2C(=O)N[C@H](N)N=C21	27424830	UTLUAUJSXNWJNN-LLVKDONJSA-N	220.276	0.169	0	1	BCAF	
COC1(OC)[C@@H]2C=C[C@H]1[C@H]([C@](C)(N)CO)C2	34172473	JYSJAEKVNNAEAN-LMLFDSFASA-N	227.304	0.507	0	1	BCAF	
CN(C)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3	169294444	JSOBPETVCSFHQD-UHFFFAOYSA-N	246.270	0.056	0	1	BCAF	
CC(=O)OCON[N+](=O)NC1CCCCC1	377839553	VNHUTTFYDGJZQC-UHFFFAOYSA-N	232.260	0.559	0	1	BCAF	
Cc1ccc(C)c2c1=NC1=C3NON=C3CCC=21	104027313	CRASPRWHFPBUHE-UHFFFAOYSA-N	239.278	0.984	0	3	BCAF	
Oc1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	27978300	DINCZIVSTAUVEO-JTQLQIEISA-N	220.228	0.534	0	1	BCAF	
CCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O	261141010	NBKWLHXOEANVKP-PPCPHDFISA-N	245.363	0.647	0	1	BCAF	
C/C(=C\O[P@](=O)(O)OP(=O)(O)O)CN	299837037	ODVQUCHMXZPPTJ-ONEGZZNKSA-N	247.080	0.075	0	1	BCAF	
C=C/C=C1/CO[C@]2(OC)CC[C@@H](O)[C@@H](O)[C@@H]12	299859308	WWUDJTFAAXAXAE-ITMYLUJXSA-N	226.272	0.604	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2ccnc(N)c2[nH]1	586925995	LMFUFVQOUKYTDV-HWKANZROSA-N	238.272	0.555	0	1	BCAF	
CCC(=O)Cc1c(OC)cc(=O)oc1CO	1857589091	LVJPFLXDJBAQNB-UHFFFAOYSA-N	226.228	0.662	0	1	BCAF	
C[C@@]1(C(=O)NCCO)CON=C1c1ccccc1	2500673	RXQGWAIDKPIKDK-CYBMUJFWSA-N	248.282	0.536	0	1	BCAF	
Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1	35080272	SCEWNIGESQCCGF-YUMQZZPRSA-N	224.695	0.928	0	1	BCAF	
CCCC1(CCC)NC[C@@H](O)[C@H](O)[C@H]1CO	89456072	GZJQITPDATVFSD-GMTAPVOTSA-N	231.336	0.259	0	1	BCAF	
Cc1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12	586890354	NUCZNWPQFBNRQS-PSASIEDQSA-N	222.244	0.258	0	1	BCAF	
O=C(O)[C@@H](CCC1CNC1)c1cnc[nH]1	26267719	UQXHMWXXCVCNPW-QMMMGPOBSA-N	209.249	0.578	0	1	BCAF	
Nc1nc2c(c(=O)[nH]1)N=C(c1cccnc1)C2	27752513	WDULBUVDCUGXQU-UHFFFAOYSA-N	227.227	0.424	0	1	BCAF	
CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C	35803837	ZBNGGJNWFWYOJK-YFKTTZPYSA-N	241.287	0.716	0	1	BCAF	
CO[C@@H]1C[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@@H](C)O1	105163528	SBJRRLJCQHFWCN-ZAVXEINISA-N	245.275	0.204	0	1	BCAF	
O=C1NC[C@H](O)Cn2c1cc1ccccc12	169352564	VHYVVIDYDAGJDI-VIFPVBQESA-N	216.240	0.746	0	1	BCAF	
CC(C)(C)[C@H](N)c1nc2c[nH]c(=N)[nH]c-2n1	587259553	VLQKJFDIEKNVID-ZCFIWIBFSA-N	220.280	0.763	0	1	BCAF	
O=C1CC[C@@H](C(=O)Oc2ccccc2)N1	1857768890	JJEYGVJFVNMGGK-VIFPVBQESA-N	205.213	0.871	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2C[C@@H](O)C[C@H]12	2356476700	INLNQFFMTZLCNW-NWDGAFQWSA-N	237.299	0.871	0	1	BCAF	
C[C@H](CO)[C@H](O)[C@@H](N)Cc1ccccc1	98207758	QCUSFENRXRYWFV-USWWRNFRSA-N	209.289	0.546	0	1	BCAF	in-vitro
CSCCC(NC(=O)[C@@H]1CCCN1)=C(O)O	100387893	UAVLILNHRZDDRP-ZETCQYMHSA-N	246.332	0.893	0	1	BCAF	endogenous,in-vitro
Cc1cc2c(cc1F)[C@@](C)([C@@H](N)NO)NCC2	962374539	LCGRLAWCTWAVKX-RYUDHWBXSA-N	239.294	0.759	0	1	BCAF	
CC[C@H](O)[C@@H](O)c1c(OC)cc(=O)oc1C	2356437750	GNJCYJKKXOQBEI-WRWORJQWSA-N	228.244	0.761	0	1	BCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@H](O)[C@H]2O	2356793234	HBWGWYUAYZISMX-RCOVLWMOSA-N	240.211	0.087	0	1	BCAF	
CN1C[C@H](CCCN)Oc2ncccc2C1=O	26278278	YWNFNHUTYHWVRS-VIFPVBQESA-N	235.287	0.654	0	1	BCAF	
CN1Cc2ccccc2NC(=O)[C@@]12CCNC2	299850567	BJMMKCOGSSQQAT-ZDUSSCGKSA-N	231.299	0.803	0	1	BCAF	
COc1cc2nc(CC3OCCO3)[nH]c2cn1	586906847	ARDOPBKPFCGALG-UHFFFAOYSA-N	235.243	0.882	0	1	BCAF	
CCn1cc(C2=C[C@@H](C(=O)O)ON2)c(C)n1	957970404	UAGCTKGNBNRXOE-VIFPVBQESA-N	223.232	0.540	0	1	BCAF	
CC[C@@H](O[P@](=O)(O)[C@@H](C)N)C(=O)O	200551262	YNXVBVPFPFRPPQ-CRCLSJGQSA-N	211.154	0.356	0	3	BCAF	
On1ncc(C2CCNCC2)c1-c1cnc[nH]1	96910964	KRDHFGZLPZPEEW-UHFFFAOYSA-N	233.275	0.978	0	1	BCAF	
NC(=S)NN/C=C1/C=NN=C1c1ccccc1	100559933	UWBSSUDQCXMCKO-CLFYSBASSA-N	245.311	0.697	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2ccc(O)cc2[nH]1	586891505	QTISAMVDWWFHIY-SSDOTTSWSA-N	236.227	0.647	0	1	BCAF	
COc1nccc2nc([C@H](N)C3COC3)[nH]c12	587256166	ZLANDPRRZOYSJH-MRVPVSSYSA-N	234.259	0.613	0	1	BCAF	
CCCC/C=C/[C@H](O)C(=O)NCC(=O)O	1561528243	WCOGENFGIGURPE-GJIOHYHPSA-N	215.249	0.295	0	1	BCAF	
COc1cc(O)c(CCO)c(O)c1C(C)=O	2356322745	ANCNXFYJWODNDX-UHFFFAOYSA-N	226.228	0.844	0	1	BCAF	
CC(=O)NCCC(=O)c1cccc(O)c1N	13346533	TZANYFSKGHCQMQ-UHFFFAOYSA-N	222.244	0.683	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1C=C[C@]2(CO)C[C@H]12	72175179	JFGJSNSOHGYFIE-RGNHYFCHSA-N	243.270	0.518	0	1	BCAF	
CC(C)(O)[C@@H]1Oc2ccc(C(=O)O)cc2[C@H]1O	167861392	BKQRTTBOEMTMAD-NXEZZACHSA-N	238.239	0.950	0	1	BCAF	
O=C(O)C[C@H](O)Cc1nc2cccnc2[nH]1	586893280	XDDJPKCHNUDWDK-ZCFIWIBFSA-N	221.216	0.336	0	1	BCAF	
C[C@@H](CCN)NCCCCN[C@@H](C)CCN	1857547441	CUYBGHCEXIPBFW-RYUDHWBXSA-N	230.400	0.420	0	1	BCAF	
CC(=N)NC[C@H](F)CC[C@@H](N)C(=O)O	13559429	JCNDIEMMUWNKKT-RNFRBKRXSA-N	205.233	0.103	0	1	BCAF	
C[C@@H](NC[C@@H]1NC[C@@H](O)[C@H]1O)c1ccccc1	40684874	WMPOZDRIYMQHEX-MGAJPHDKSA-N	236.315	0.031	0	1	BCAF	
Nc1nc(N)nc(OCCOc2ccccc2)n1	53683076	LRQXUZUFSOQMGU-UHFFFAOYSA-N	247.258	0.494	0	1	BCAF	in-vivo
CN/C(=C\[N+](=O)[O-])NC[C@@H]1CO[C@@H](C)C1	103291969	FPDWRJKIGTWVPD-NLHCUKTESA-N	215.253	0.296	0	1	BCAF	
COc1cncc2nc(C[C@H]3COCCO3)[nH]c12	586910276	OCGJNRJMXFILIU-QMMMGPOBSA-N	249.270	0.924	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ncc[nH]c-2n1	587234978	KHYJOZFLCJWFQJ-WDSKDSINSA-N	217.232	0.154	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccnc(O)c2[nH]1	587235301	MZOYNEJHETZOMX-PHDIDXHHSA-N	232.243	0.513	0	1	BCAF	
C[C@@]1(C(=O)O)ON=C(c2ccccc2)[C@H]1C(=O)O	2356283766	ATHUMIFMCBNWTQ-QPUJVOFHSA-N	249.222	0.965	0	1	BCAF	
CN(C)C(N(C)C)N1NN([O])c2ccccc21	2356320056	CGJSPAFGPLRLTD-UHFFFAOYSA-N	236.299	0.485	0	1	BCAF	
COC(=O)[C@H](O)C=C(C)[C@@H]1CC(=O)OC1(C)C	2356498094	IRUXDHBVSOQBPN-DTWKUNHWSA-N	242.271	0.808	0	1	BCAF	
C[C@@H]1C[C@H](O)/C=C/[C@@H](O)CCC(=O)O1	9307980	DKWZZACTRIWLJJ-BKTAMIDGSA-N	200.234	0.380	0	1	BCAF	
CNC(=S)n1nc(Cc2ccccc2)nc1N	26819374	HBWVEOBGPVPWMJ-UHFFFAOYSA-N	247.327	0.804	0	1	BCAF	
OC[C@H]1O[C@@H](n2cnc3cccnc32)C[C@@H]1O	31870722	CFUZUDJNRCIKSC-IVZWLZJFSA-N	235.243	0.072	0	1	BCAF	
CC(C)=CC(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	85924616	ILQKJOOWZFSMTN-DGCLKSJQSA-N	237.299	0.871	0	1	BCAF	
Oc1ncnc2[nH]c(C3CC4(COC4)C3)nc12	586914767	BPHNRKOKIVKAGL-UHFFFAOYSA-N	232.243	0.953	0	1	BCAF	
C=C(NC(C)=O)c1nc2c(N)ncnc2[nH]1	587204550	WPYQPYDCIHYONA-UHFFFAOYSA-N	218.220	0.042	0	1	BCAF	
N[C@]1(c2nc3cccc(C(=O)O)c3[nH]2)CCOC1	587248082	CBSMDUBEXBHDJU-GFCCVEGCSA-N	247.254	0.835	0	1	BCAF	
CC=CC1=C([C@H](O)[C@@H](O)CC)COC1=O	2356541132	OSXQNTNIPHVDFK-UWVGGRQHSA-N	212.245	0.548	0	1	BCAF	
Cc1ccc(N2CN=C(N)N=C2N)cc1	28128606	YRPVORXGCRKKRO-UHFFFAOYSA-N	203.249	0.402	0	1	BCAF	
CC(C)(C)OCOCN1CCN[C@H](C(=O)O)C1	72283891	SKJVPOGEMLNCKA-VIFPVBQESA-N	246.307	0.092	0	1	BCAF	
CC[C@@H]1C(=O)S[C@@H]2N(C)C=CN2C1=O	169303346	ZLSDMBVNBSATKF-IMTBSYHQSA-N	212.274	0.815	0	1	BCAF	
Cc1ccc(N)c(C2=C(N)C(=O)OC2)c1	957759748	SNBYZLMJPPGCMY-UHFFFAOYSA-N	204.229	0.804	0	1	BCAF	
Cc1nc(-c2csc(S(N)(=O)=O)c2)no1	1857553086	WSYKOUVIKYOXFB-UHFFFAOYSA-N	245.285	0.754	0	1	BCAF	
CN1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2	1857588010	UHYMYTGXFFONFD-SRVKXCTJSA-N	247.298	0.739	0	1	BCAF	
COC(=O)C[C@]1(O)OC(=O)C(C)=C1C	1857591151	TXDSFGRWSIVPDN-VIFPVBQESA-N	200.190	0.131	0	1	BCAF	
C[C@H](O)[C@H](C)OC(=O)[C@@H](O)Cc1ccccc1	2356658490	UHCVHIWAANFGCC-NHCYSSNCSA-N	238.283	0.903	0	1	BCAF	
COC(=O)[C@@H]1CCC[C@H](C(=O)OC)N1N=O	26383362	RGVQTLZCZAVILP-KNVOCYPGSA-N	230.220	0.237	0	1	BCAF	
O=C(NN1CC=CCC1)c1cccc[n+]1[O-]	29564025	WPADJRZCLMQFCL-UHFFFAOYSA-N	219.244	0.227	0	1	BCAF	
Nc1ncnc2c1ncn2/C=C1/[C@@H](CO)[C@H]1F	35001051	WYSBZIQYOIAWBJ-GRWSFPBGSA-N	235.222	0.210	0	1	BCAF	
CC(=O)Nc1ccc(-c2cc(=O)[nH]c(N)n2)cc1	103254758	UKZUJUCRMXXVRQ-UHFFFAOYSA-N	244.254	0.978	0	1	BCAF	
C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@H]2[C@@H]1CO	238740203	HQARVRYBUBTANR-VVSRBRMASA-N	239.315	0.951	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2cncnc2[nH]1	586925346	HBNSGJUIBXDNKF-IHWYPQMZSA-N	224.245	0.368	0	1	BCAF	
Nc1nc(Cl)nc2[nH]c(SCCO)nc12	958561037	OFAMXPIVESSRLK-UHFFFAOYSA-N	245.695	0.673	0	1	BCAF	
CCC/C=C/[C@@H](O)CC(=O)NCC(=O)O	1561528177	IOCPAKRBLOJWOF-WTSVBCDHSA-N	215.249	0.295	0	1	BCAF	
C[C@@H]1C[C@@H](O)C=C[C@@H](O)CCC(=O)O1	2356427536	DKWZZACTRIWLJJ-HLTSFMKQSA-N	200.234	0.380	0	1	BCAF	
CS[C@H]1NC(=O)[C@@](C)(SC)N(C)C1=O	2356442966	WCPLIKLNRAJXLF-SVGQVSJJSA-N	234.346	0.343	0	1	BCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@@H](O)[C@@H]2O	2356793137	HBWGWYUAYZISMX-HZGVNTEJSA-N	240.211	0.087	0	1	BCAF	
C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1	15962577	ZNKRNBMMTYREOQ-IIRVCBMXSA-N	246.303	0.165	0	3	BCAF	
CO[C@@H]1C[C@@](N)(c2ccccc2)[C@@H](O)[C@@H](C)O1	17257701	DQNLQXWJZHQNCA-LPTSXCQYSA-N	237.299	0.983	0	1	BCAF	
C[C@@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	26965994	MPTLCUDUQPXSPL-MNCSTQPFSA-N	245.300	0.130	0	1	BCAF	
O=Nc1c(O)c2ccccc2[nH]c(=O)c1=O	27524228	DDPDUNMSAMFUQO-UHFFFAOYSA-N	218.168	0.992	0	1	BCAF	
CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	64512311	KZNITJZWUZAUID-BZNPZCIMSA-N	227.260	0.391	0	1	BCAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	64513853	ZLJHYEBMWQWJFY-CIQUZCHMSA-N	223.272	0.947	0	1	BCAF	
C/C(=C\[C@H](O)C(=O)O)[C@H]1CC(=O)OC1(C)C	238786308	XQALVQCXPIUNIE-SLQBNDFVSA-N	228.244	0.720	0	1	BCAF	
C[C@@H]1CN(C(=O)C[C@@H](N)N=O)[C@H](C)CO1	957691070	FUBYZJPWFGWRGI-PRJMDXOYSA-N	215.253	0.064	0	1	BCAF	
COc1cccc([C@@H]2[C@H](O)[C@@H](O)[C@@H](C)N2C)c1	2356498823	KEXOKWCAAZNETD-KMLBCRHOSA-N	237.299	0.792	0	1	BCAF	
N[C@H](Cc1ccc(O)c(CCF)c1)C(=O)O	28889232	CZMWTWQTHUOMAN-SECBINFHSA-N	227.235	0.859	0	1	BCAF	
O=C1C=C[C@H](O)N1CCc1ccccc1	38251897	XIOTXDOIWZEAJW-NSHDSACASA-N	203.241	0.946	0	1	BCAF	
CS(=O)(=O)Nc1ccc2[nH]c(=N)ncc2c1	1857555788	WZEPYDJEDKPNDS-UHFFFAOYSA-N	238.272	0.414	0	1	BCAF	
CC(=CC[C@@]1(O)C[C@@H](C)OC1=O)CO	2356494254	XAOIFHGRVSLGQX-PSASIEDQSA-N	200.234	0.382	0	1	BCAF	
C[C@H](CN(C(N)=O)c1ccccc1O)C(=O)O	386553	QNDGOTHLKZYEGN-SSDOTTSWSA-N	238.243	0.998	0	3	BCAF	
COc1nnc(-c2ccncc2)cc1C(N)=O	25966828	HCAPDUFVMMSBRM-UHFFFAOYSA-N	230.227	0.646	0	1	BCAF	
N[C@H](CC1=CCCCc2c1o[nH]c2=O)C(=O)O	27654939	GXLUJVZFSFRNAN-MRVPVSSYSA-N	238.243	0.490	0	1	BCAF	
CN(C)c1noc([C@H]2CN3CCC2CC3)n1	40466666	VCFKLODMDFHOCW-VIFPVBQESA-N	222.292	0.945	0	1	BCAF	
CC(C)C[C@H](N)[C@@H](O)CN[C@H](C(=O)O)C(C)C	98208939	OWNBKWSEIUHSQG-DCAQKATOSA-N	246.351	0.420	0	1	BCAF	in-vitro
CCCc1cn([C@@H]2C[C@H](CO)N(C)O2)nn1	103235514	HDJRRYNVYKWBOL-ZJUUUORDSA-N	226.280	0.357	0	1	BCAF	
COC(=O)C1=CO[C@@H]2O[C@H]3C[C@@H]1[C@@H]2[C@@H](C)O3	169529503	QGBCGMGBGAHJIT-GLDAIYHGSA-N	226.228	0.797	0	1	BCAF	
O=C1C=C[C@@H](OC2CCCC2)O[C@@H]1CO	215986005	AGHHPVGCCUUELM-MNOVXSKESA-N	212.245	0.788	0	1	BCAF	
OCC(Br)=C(Br)CO	1857626899	MELXIJRBKWTTJH-UHFFFAOYSA-N	245.898	0.972	0	1	BCAF	
CNC(=O)O[C@@H]1OC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12	4213905	ZMXUEEVRCMPQPF-BFYXEUSTSA-N	223.228	0.664	0	1	BCAF	in-man
CCOC(=O)C1(C(=O)OCC)C[C@H](O)[C@H](C)C1	5828552	CHXWXMWYUNAFCI-BDAKNGLRSA-N	244.287	0.890	0	1	BCAF	
C[n+]1cccc(C(=O)NCCCC(=O)O)c1	13554009	LBURPTOXKRXGBS-UHFFFAOYSA-O	223.252	0.106	0	1	BCAF	
NC1=Nc2[nH]cnc2[C@@H](OCc2ccccn2)N1	27561894	AMOZOIRFKGXFJK-SNVBAGLBSA-N	244.258	0.570	0	1	BCAF	
O=C(O)[C@@H](Cc1ccccc1)NP(=O)(O)O	29337784	VAZDOLJKYLURLC-MRVPVSSYSA-N	245.171	0.365	0	1	BCAF	
CN(C)CCCOc1nonc1-c1c[nH]cn1	40897874	LUHKWFXJHMGBGT-UHFFFAOYSA-N	237.263	0.790	0	1	BCAF	
NC(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1	587255701	NSNDDJRMUQNEJW-SNVBAGLBSA-N	246.270	0.308	0	1	BCAF	
CS(=O)(=O)Nc1ccc([C@H](N)N=O)cc1	958568702	WAFKAQKZYBGXEM-MRVPVSSYSA-N	229.261	0.782	0	1	BCAF	
O=c1[nH]c(Cl)ccc1CN1CCOCC1	15776362	RDJMECNUJKFYPG-UHFFFAOYSA-N	228.679	0.861	0	3	BCAF	
O=c1cc(CCc2ccccc2)[nH][nH]c1=O	95590337	LQVOQKJUHJKVFE-UHFFFAOYSA-N	216.240	0.848	0	1	BCAF	in-vitro
O=C(O)[C@H]1[C@@H]2CC[C@@H]([C@H]1C(=O)O)C21OCCO1	169371687	FQHRWMZILALAJG-DKXJUACHSA-N	242.227	0.171	0	1	BCAF	
CC1=C[C@@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2N=C1	195133424	WONHXFFEUTVEGY-JXVAYASWSA-N	234.255	0.158	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2cncnc2[nH]1	587259154	HHTULOUITCLYTA-LURJTMIESA-N	235.247	0.306	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@@H](c2ccoc2)N1	653740627	HIROXQGNVOZVEG-MRVPVSSYSA-N	220.184	0.444	0	1	BCAF	
C[C@@H](O)[C@H](O)CCc1cccc(O)c1CO	2356790297	FKPVVCZHWAPZIE-LDYMZIIASA-N	226.272	0.559	0	1	BCAF	
O[C@@H]1CO[C@H]2C[C@@H](Nc3ccccn3)O[C@H]21	1643635	BOLBUQFPGMKCEV-IFFSRLJSSA-N	222.244	0.368	0	1	BCAF	
CN(C)c1ccc(Nc2c(O)c(=O)c2=O)cc1	103244135	BXKDWQRPPARBSD-UHFFFAOYSA-N	232.239	0.798	0	1	BCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@H]1[C@@H]1O[C@@H]1C	169292556	SPKNARKFCOPTSY-SVARNEQVSA-N	212.201	0.187	0	1	BCAF	in-man
CCN1CC2=C(C1=O)[C@@H](c1ccoc1)NC(=O)N2	653745162	VVSKCUGDSKZIKV-SNVBAGLBSA-N	247.254	0.750	0	1	BCAF	
COC(=O)[C@H]1CCCN1CC[C@H](N)N=O	957689027	NXYJWQFHMIIZDY-HTQZYQBOSA-N	215.253	0.065	0	1	BCAF	
O=C(O)c1c[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	13386501	OREKRDMCWBYLFR-UHFFFAOYSA-N	240.602	0.458	0	1	BCAF	
C[C@@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21	13475228	HKISLJPSAZWGQZ-ZCFIWIBFSA-N	219.248	0.441	0	1	BCAF	
O=c1c(-n2nn[nH]c2=O)coc2ccccc12	169318358	CJTRSUBMGOXIQG-UHFFFAOYSA-N	230.183	0.062	0	1	BCAF	
Nc1cc2nc([C@H]3CCOC3)[nH]c2cn1	586910815	BMKIMSHEYHCBLB-LURJTMIESA-N	204.233	1.044	0	1	BCAF	
COC(=O)C1=C[C@@H]2O[C@@]1(C)C1(CC1)C2=O	5812519	WPIVZURZDRJALN-OIBJUYFYSA-N	208.213	0.606	0	1	BCAF	
Cn1c(=O)c2cc3nc[nH]c3cc2n(C)c1=O	26377689	DGDXWJSONJENNS-UHFFFAOYSA-N	230.227	0.114	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](CC2CC2)CC1=O	33966557	IHYNOEHNHISISC-VHSXEESVSA-N	224.304	0.899	0	1	BCAF	
COC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1CC2=O	103010337	GMFJSXCBEQLDGL-BQBZGAKWSA-N	238.239	0.628	0	1	BCAF	
CO[C@H]1C[C@@H]2[C@H]([C@H](OC)O1)[C@@](C)(O)C[C@H]2OC	238770997	AFKZZDROSIVIDQ-OJEYFTNHSA-N	246.303	0.754	0	1	BCAF	
O=C(O)C[C@H](O)CCc1ccccc1CO	299825582	MSZKITDBSCMEQE-LLVKDONJSA-N	224.256	0.947	0	1	BCAF	
CN1CCc2cc3c(O)nc(O)nc3nc2CC1	587557498	ITPYIUHKIBNVRS-UHFFFAOYSA-N	246.270	0.466	0	1	BCAF	
CCCN1C=C(C)C=C2C(=O)N[C@H](N)N=C21	27428530	AHWADGOGVAPUSM-LLVKDONJSA-N	220.276	0.313	0	1	BCAF	
CC(=O)c1ccc(O)cc1OS(=O)(=O)O	31706719	COXWPCPYWFBNJH-UHFFFAOYSA-N	232.213	0.776	0	1	BCAF	endogenous,in-man
C[C@@H]1Cc2[nH]c(-c3ccnc(N)n3)cc2C(=O)N1	34546939	BHDDGGCFVFXSGM-ZCFIWIBFSA-N	243.270	0.728	0	1	BCAF	
O=C(O)/C=C1/NNC(=O)c2ccccc21	36636132	RXUMDWAGEQKZJD-VMPITWQZSA-N	204.185	0.360	0	1	BCAF	
CC1(C)N(O)C(C(=O)O)=[N+]([O-])C1(C)C	40957835	NHQMLRLSGGBREF-UHFFFAOYSA-N	202.210	0.242	0	1	BCAF	
CC[C@H]1C(=O)N2C[C@@H]1CC(OC)=C2C(=O)O	45290765	PYSYMYSZJUFVOS-NKWVEPMBSA-N	225.244	0.817	0	1	BCAF	
Nc1nccc2ccc(C[C@H](N)C(=O)O)cc12	80316092	IFFBNDWTLOCJIQ-JTQLQIEISA-N	231.255	0.771	0	1	BCAF	
CC1=C[C@@H](c2ccccc2)N[C@H](NN)N1	101879584	YRZUEJBQVDVCOU-WDEREUQCSA-N	204.277	0.571	0	1	BCAF	
COc1ccc2nc(C3(O)CCOCC3)[nH]c2n1	586914050	SISXKYQRDXHJSW-UHFFFAOYSA-N	249.270	0.965	0	1	BCAF	
C[C@@H](F)[C@H](N)c1nc2cnnc(O)c2[nH]1	587123933	LLPZAAQXIIEGNY-WUJLRWPWSA-N	211.200	0.416	0	1	BCAF	
C/C=C/C[C@H](O)CCC(=O)NCC(=O)O	1561528201	LPTHRKXTNHJJTJ-SGJFDWMWSA-N	215.249	0.295	0	1	BCAF	
CC[C@@H](O)CCCC(=C=O)NCC(=O)O	1561528211	NGDWNTKKOJUUGD-SECBINFHSA-N	215.249	0.317	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H](C=C[C@H](O)[C@H](C)O)[C@H]1O	2356557231	GRRMTYVEANIPCO-PJSNJIKXSA-N	240.299	0.402	0	1	BCAF	
Nc1nc2c(C[C@@H]3CCCO3)c[nH]c2c(=O)[nH]1	13831883	FFFFDFWPELSFCP-ZETCQYMHSA-N	234.259	0.555	0	1	BCAF	
CCC[C@]1(N)C[C@H](OC)O[C@@H](C)[C@@H]1O	17257698	ISURZKXDHYVLDF-JXUBOQSCSA-N	203.282	0.626	0	1	BCAF	
O=C1CCCc2cc3c(O)nc(O)nc3nc21	587560914	BMYABIYHCPYPJD-UHFFFAOYSA-N	231.211	0.955	0	1	BCAF	
CC/C=C/CC[C@@H](O)C(=O)NCC(=O)O	1561528152	CMKVIWLIXJZNLA-MPJRPATESA-N	215.249	0.295	0	1	BCAF	
CCC[C@@H]1O[C@H](C)[C@](C)([C@H](O)[C@@H](O)CO)O1	2356469296	HRHYAMADCQVJKC-RCZSTQMZSA-N	234.292	0.021	0	1	BCAF	
COC(=O)C1=CC[C@H](O)[C@H]2C(CO)=CC[C@H]12	2356761368	CGCRMVKOKHYOOX-MIMYLULJSA-N	224.256	0.405	0	1	BCAF	
CCCOC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	1690173	NTZUGGMOGMTBFK-JQCXWYLXSA-N	228.244	0.818	0	1	BCAF	
O=C1C=C[C@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1	6575655	ZKIRVBNLJKGIEM-OJAKKHQRSA-N	232.235	0.969	0	1	BCAF	
CC(C)C[C@@H](CCCO)OS(=O)(=O)O	14591940	JXNMVOQLLXBSOP-MRVPVSSYSA-N	226.294	0.993	0	1	BCAF	
CCN1CC(=O)N(CC)c2ncn(C)c2C1=O	26721030	BMTITVZMOZMEAU-UHFFFAOYSA-N	236.275	0.249	0	1	BCAF	
CO[C@H]1O[C@@H](OC)C[C@@H]2[C@H]1[C@@](C)(O)C[C@H]2O	33832085	YBCFURRNWBFVNX-VDNGDJRNSA-N	232.276	0.100	0	1	BCAF	
O=S(=O)(O)CCOCCN(Cl)Cl	40846115	JVBUYSDLIBTEQZ-UHFFFAOYSA-N	238.092	0.500	0	1	BCAF	
CC1(C)[N+]([O-])=c2ccc(Cl)cc2=[N+]1[O-]	45244955	MDUYHZLOSHWJKY-UHFFFAOYSA-N	212.636	0.068	0	1	BCAF	
CCCCCCNC(=O)NC1=NC(=O)CN1C	49600018	XEZKKDWYZZCWQF-UHFFFAOYSA-N	240.307	0.694	0	1	BCAF	
Cc1c(-c2ccccc2)[nH]n(C2=NCCN2)c1=O	100245387	XSEXQMKNKLIOHQ-UHFFFAOYSA-N	242.282	0.959	0	1	BCAF	
C[C@@H]1C[C@H](O)N(CCN2CCCC2)C(=S)N1	103200669	SZDLUXOKTJTNCV-ZJUUUORDSA-N	243.376	0.369	0	1	BCAF	
COC1=N[C@](C)(Cl)CC=C1NC1=NCCN1	103274255	AQMRXKMJHQAHSM-JTQLQIEISA-N	242.710	0.823	0	1	BCAF	
Oc1c2c(c(O)n1-c1nnc[nH]1)CCCC2	169688151	JGFYJKKOLYJUOT-UHFFFAOYSA-N	220.232	0.885	0	1	BCAF	
NC(=S)c1ccc2c(O)nc(O)nc2n1	587563761	XBCDIJFMRLBNQZ-UHFFFAOYSA-N	222.229	0.070	0	1	BCAF	
COc1c(O)cc(O)c2c(=O)oc(CO)cc12	2356424040	OPHMCULGJJSHKH-UHFFFAOYSA-N	238.195	0.705	0	1	BCAF	
CC[C@H](O)[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356722800	PQXNDMCJKYKTCM-WPRPVWTQSA-N	238.239	0.950	0	1	BCAF	
COc1ccc(O[C@H]2C(=O)NN=C2C)cc1	101860787	GUCRTJFYJXQLJD-SNVBAGLBSA-N	220.228	0.948	0	1	BCAF	
C[C@H](O)[C@H](O)CCc1cccc(O)c1CO	2356790294	FKPVVCZHWAPZIE-GZMMTYOYSA-N	226.272	0.559	0	1	BCAF	
CCC(=O)[C@H](C)[C@H](O)C=C[C@](C)(O)[C@H](C)O	2356809642	ARSRADVFWDFHKN-XPXLGCRWSA-N	230.304	0.651	0	1	BCAF	
CC(=O)N1CCN(C(=O)c2ccccc2)C(=O)C1	29126911	DGGNACLJPFFFLS-UHFFFAOYSA-N	246.266	0.518	0	1	BCAF	
N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](N)CC1	103227280	DINOMQDPAGVPEM-AEJSXWLSSA-N	243.376	0.364	0	1	BCAF	
CC(C)[C@](C)(O)c1nc2c[nH]c(=N)[nH]c-2n1	586885137	AABAMVODGKZZGW-JTQLQIEISA-N	221.264	0.581	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2cc(F)c(F)cc2[nH]1	586887593	FZJXKPBEZASTET-RKDXNWHRSA-N	244.197	0.228	0	1	BCAF	
CC(=CC[C@@H]1C=C(CO)C=COC1=O)CO	2356382865	QFVFHHAIWPKYPM-LLVKDONJSA-N	224.256	0.921	0	1	BCAF	
CC(=O)[C@@H]1c2cc(O)cc(O)c2OC[C@]1(C)O	2356589104	ADXNIJXMFVSXDQ-PWSUYJOCSA-N	238.239	0.914	0	1	BCAF	
C[C@H]1CSc2nc3nnnc-3c(O)n21	101072511	KOIWVFDTYCBKFB-VKHMYHEASA-N	209.234	0.545	0	1	BCAF	
N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](N)CC1	261089850	DINOMQDPAGVPEM-GUBZILKMSA-N	243.376	0.364	0	1	BCAF	
C=C1C=C(C(F)(F)F)N2NC(=N)NC2=N1	957615346	SFOGSEIUIBWTBU-UHFFFAOYSA-N	217.154	0.660	0	1	BCAF	
CC[C@H](O)[C@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356722799	PQXNDMCJKYKTCM-WCBMZHEXSA-N	238.239	0.950	0	1	BCAF	
C[C@H](O)[C@@H](O)CCC(=O)c1ccc(O)cc1O	2356804903	ZMNGSXUKJPQMSL-XVKPBYJWSA-N	240.255	0.802	0	1	BCAF	
O=C(NN1CC=C(CO)CC1)c1ccccc1	26018267	FQLIPZQXYWPNSA-UHFFFAOYSA-N	232.283	0.956	0	1	BCAF	
Cc1cc2[nH]nc(N)c2c(N2CCOCC2)n1	72113833	OQXWVOKSKFTGRB-UHFFFAOYSA-N	233.275	0.685	0	1	BCAF	
CC(C)[C@@H]1N[C@@H](c2ccccc2)C(=O)NC1=O	96934479	MQWZJLHIZPZXEF-QWRGUYRKSA-N	232.283	0.998	0	1	BCAF	
C[C@@H](O)/C=C\[C@@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2	238781204	KENVUEOHDFOVNA-QIZIYZDGSA-N	240.299	0.813	0	1	BCAF	
O=C(C=Cc1ccccc1)NC[C@H](O)CCO	2356699073	ATZHDBJCZRXKLC-GFCCVEGCSA-N	235.283	0.559	0	1	BCAF	
C[C@H](O)[C@@H]1OC(=O)c2c(O)ccc(C(=O)O)c21	2356739177	GYJYLNKUFQPNEA-IGJIYHIXSA-N	238.195	0.683	0	1	BCAF	
c1cc2c3c(c1)O[C@H](C1=NCCN1)CN3CC2	13518958	CRDZGGCGDUSBFI-NSHDSACASA-N	229.283	0.812	0	1	BCAF	
COc1nsc([C@@H]2CN3CC[C@@H]2C3)n1	26167720	FNILSNTUQFNQFK-RNFRBKRXSA-N	211.290	0.966	0	1	BCAF	
O[PH](O)(O)C(=S)c1ccc(F)cc1	169723809	DTMYTDPTMHBBFW-UHFFFAOYSA-N	222.177	0.973	0	1	BCAF	
CN(C)C(=S)[C@@H]1CSCN1N=O	473112587	FKNYVECPXRLQCC-YFKPBYRVSA-N	205.308	0.932	0	1	BCAF	
Nc1nccc2nc(C[C@@H]3COCCO3)[nH]c12	586908935	CXNSJKIHGTYWCG-SSDOTTSWSA-N	234.259	0.498	0	1	BCAF	
C=C(NC(C)=O)c1nc2cc(N)ncc2[nH]1	587203948	QYBBJEQNWJKMDR-UHFFFAOYSA-N	217.232	0.647	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cncnc2[nH]1	587236398	WADQAUQGKMLXEH-RITPCOANSA-N	217.232	0.202	0	1	BCAF	
CC(=O)O[C@H](C(=O)O)[C@H]1CCC2=C1[C@@H](O)OC2	2356366344	GEWMGBJPZDGMSS-ARENWVFISA-N	242.227	0.058	0	1	BCAF	
C/C=C/c1oc(=O)c(CO)c(OC)c1C=O	19886	GWOSIAKMGPKVAC-ONEGZZNKSA-N	224.212	0.986	0	1	BCAF	
CN1C(=O)[C@H]2Nc3cccnc3[C@H]2N(C)C1=O	29135803	FISGPZSJKWVZJC-DTWKUNHWSA-N	232.243	0.441	0	1	BCAF	
CC(=O)OC[C@@](O)(CO)c1ccc(C)cc1O	34316869	FKACTIKLTVZJSM-LBPRGKRZSA-N	240.255	0.444	0	1	BCAF	
CCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O	213736492	YLAJZSYMTLQYDO-VWYCJHECSA-N	217.309	0.277	0	1	BCAF	
O=C1c2ccccc2[S@@](=O)c2[nH]nnc21	253704568	PMAXVWPIGCDYJQ-OAHLLOKOSA-N	219.225	0.516	0	1	BCAF	
C=C1N=C2N=NNN2C(C)=C1CC(=O)O	958006929	OMAMZGXWXXPMIF-UHFFFAOYSA-N	207.193	0.806	0	1	BCAF	
C[C@H](O)C=C[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O	2356578458	SLETUNZSOAVNDN-ZZZDWPBISA-N	244.331	0.442	0	1	BCAF	
Nc1nc(NNc2ccccc2F)cc(=O)[nH]1	17259658	VSSRDQIVVWLEBJ-UHFFFAOYSA-N	235.222	0.930	0	1	BCAF	
CCN1CNS(=O)(=O)c2cc(N)ccc21	28656226	KUHNUMRTHRNAGT-UHFFFAOYSA-N	227.289	0.345	0	1	BCAF	
Cc1ncc(OP(=O)(O)O)c(C)c1O	64574058	UQILZOYLWDDSEG-UHFFFAOYSA-N	219.133	0.876	0	1	BCAF	
CCC[C@@H]1OC[C@@H](O)[C@H]([C@](C)(O)[C@H](C)O)O1	238760157	HFCHTYBDKYUYFD-VPJKUYQRSA-N	234.292	0.021	0	1	BCAF	
C[C@@H](O)Cc1nc2ccc(C(N)=O)cc2[nH]1	586893374	VUPVPJKONWYEFE-ZCFIWIBFSA-N	219.244	0.585	0	1	BCAF	
Oc1nc(O)c2ccc([C@@H]3CO3)nc2n1	587564146	ZSFIQXKOFHJELP-LURJTMIESA-N	205.173	0.507	0	1	BCAF	
CCN1C(=O)N(C)[C@H](N(O)C(=O)NC)C1(C)C	4295814	PPNMBHZXDJFKNX-SSDOTTSWSA-N	244.295	0.509	0	3	BCAF	
OCSc1nn(CO)c(=S)s1	1659700	VSARGXBKGOHAQT-UHFFFAOYSA-N	210.305	0.666	0	1	BCAF	
COC1=C2C[C@H](O)[C@H](C)C[C@@]2(OC)OC1=O	6409762	RJIHWRNCWUHMDN-CDOJRTKCSA-N	228.244	0.577	0	1	BCAF	
OCCCOCc1c[nH]c2c(O)ncnc12	17216445	JWDOOSPBDDZILJ-UHFFFAOYSA-N	223.232	0.563	0	1	BCAF	
C[S@](=O)c1nnnn1-c1ccccc1	169392852	DGAWWZXLIAUVPO-AWEZNQCLSA-N	208.246	0.400	0	1	BCAF	
CC(=O)[C@@]1(CCCN(C)C)CCOC1=O	299823795	ACQGFDKIQYWHQG-LLVKDONJSA-N	213.277	0.851	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1[C@@H](C)C(=O)O	587560966	LGNAEXCDVUSHLL-SCSAIBSYSA-N	249.226	0.933	0	1	BCAF	
COC(=O)c1cc(=O)c(O)c(O)cc1C	1772640477	CXZVFDDTFFPMDS-UHFFFAOYSA-N	210.185	0.553	0	1	BCAF	
O=C(CCc1ccsc1)N1C[C@@H](O)[C@H](O)C1	1772640631	PEMNCRBGNRMJSZ-NXEZZACHSA-N	241.312	0.245	0	1	BCAF	
C[C@@H]1OC[C@H](C(=O)CCC(=O)O)C1=O	2356308678	OEOUITPKFZUTEX-NTSWFWBYSA-N	200.190	0.024	0	1	BCAF	
CC=Cc1oc(=O)c(CO)c(OC)c1CO	2356527822	OGXXOFURFAHPLQ-UHFFFAOYSA-N	226.228	0.666	0	1	BCAF	
CCC[C@@H](CCN(O)C=O)P(=O)(O)O	13644214	PTRYLLOUYRUORZ-ZETCQYMHSA-N	225.181	0.571	0	1	BCAF	
O=C1CN2Cc3c(sc4c3CNCC4)NC2=N1	27209777	NWVQDQWEZBLSOA-UHFFFAOYSA-N	248.311	0.518	0	1	BCAF	
CC[C@H]1C(=O)N(CC)[C@@H]2SC=NN2C1=O	28767592	ATWIUZYTABTZBN-RCOVLWMOSA-N	227.289	0.677	0	1	BCAF	
O=S1(=O)NCCN1Cc1cccc(Cl)c1	72124324	VADONXJXLHQBSD-UHFFFAOYSA-N	246.719	0.990	0	1	BCAF	
Cc1nc(N)c2nnn(C[C@H]3CCCCO3)c2n1	84688735	PRTSTGFHQAZRGD-MRVPVSSYSA-N	248.290	0.681	0	1	BCAF	
CC(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12	100692254	WIDNPNFLUCYNMB-VXGBXAGGSA-N	239.271	0.496	0	1	BCAF	
CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12	238377727	TVKKWQAJQZHTDN-BGKGJTHRSA-N	218.249	0.259	0	1	BCAF	
C[C@H](CCC(=O)O)Cc1nc2c(N)ncnc2[nH]1	587962924	KXSDGJDHZVOLRN-ZCFIWIBFSA-N	249.274	0.979	0	1	BCAF	
CS(=O)(=O)c1ccc([C@@H](N)N=O)cc1	957904921	LRQFXUUYMLRFCE-QMMMGPOBSA-N	214.246	0.814	0	1	BCAF	
CC(C)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@H]2C1	2356386306	CTRVIHQZLPAKIO-RYUDHWBXSA-N	238.331	0.716	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CN2CCC[C@H]2[C@H]1CO	2356469289	HQARVRYBUBTANR-GRYCIOLGSA-N	239.315	0.951	0	1	BCAF	
CC(NC(=O)[C@@H](N)CC(C)C)=C(O)O	69487276	CDMGJDKMMRMFAU-ZETCQYMHSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
OC[C@@H](O)[C@H](O)c1nc2cccc(F)c2[nH]1	586889187	JVLOZUYHALVTAQ-APPZFPTMSA-N	226.207	0.089	0	1	BCAF	
Oc1nc(O)c2ccc(C3=COCCO3)nc2n1	587563710	WAQSNVWDCQKZEB-UHFFFAOYSA-N	247.210	0.781	0	1	BCAF	
Cc1nc(N2CCC2)nc(N2CCC2)c1O	1772573793	LJWAJPFBVHOEHO-UHFFFAOYSA-N	220.276	0.911	0	1	BCAF	
CN1CCO[C@@H](OC(=O)C(C)(C)C)C1	2356284061	MBPYFIQHWIYYEW-QMMMGPOBSA-N	201.266	0.864	0	1	BCAF	
O=C1NC(=O)[C@H]([C@H]2CCc3ccccc3C2)N1	5776458	FMBABMLMIJOJTN-QWRGUYRKSA-N	230.267	1.000	0	1	BCAF	
O=P(O)(O)CCCC[C@@H](O)c1ncn[nH]1	27635239	ORICYQXKOPSDGK-ZCFIWIBFSA-N	235.180	0.186	0	1	BCAF	
CCCN(CCC)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	28473401	XWDNYDMLSMQFJE-DDHJBXDOSA-N	229.320	0.130	0	1	BCAF	
Cc1nc2nc(N(C)CCO)ccc2[nH]c1=O	82231284	DJDPWHUDOSROJH-UHFFFAOYSA-N	234.259	0.055	0	1	BCAF	
C[C@H](N)COC[C@H](C)OC[C@@H](C)OC[C@H](C)N	253693467	WTFAGPBUAGFMQX-FIQHERPVSA-N	248.367	0.508	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cncnc2[nH]1	586925350	HBNSGJUIBXDNKF-NSCUHMNNSA-N	224.245	0.368	0	1	BCAF	
COc1nccc2nc(COCCN)[nH]c12	587245576	BBBPPOLCLVLYOK-UHFFFAOYSA-N	222.248	0.442	0	1	BCAF	
O=C(O)[C@@H]1CCc2nc3nc(O)nc(O)c3cc21	587560157	CRHMCYIXHPMFEG-SCSAIBSYSA-N	247.210	0.550	0	1	BCAF	
C[C@H]1CC[C@@]2(N[C@H]3Cc4c2ccnc4C3=O)C1=O	963290742	YERHJYDNGYVAHQ-BNOYYICYSA-N	242.278	0.987	0	1	BCAF	
O=C(O)[C@@H]1C[C@H]2C[C@@](C(=O)O)(C=C[C@H]2O)C1	1772580639	UOORZYWAOXATAL-RFOGZPIASA-N	226.228	0.489	0	1	BCAF	
CC(C)CC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO	13461784	XFLPHFRVXZHTDQ-KXUCPTDWSA-N	216.277	0.565	0	1	BCAF	
O=C1C=C2C[C@H](O)[C@@H]3C[C@@]2(O1)[C@H]1CCCN31	14615513	WZQDMBYSKYYFPZ-GUDRVLHUSA-N	221.256	0.210	0	1	BCAF	
CC1=CN(C(C)C)C2=N[C@@H](N)NC(=O)C2=C1	27427527	CTFGANGSIIDBSJ-LLVKDONJSA-N	220.276	0.311	0	1	BCAF	
C/C=C(/CO)c1oc(=O)cc(OC)c1CO	198510150	DGBMMVBFYMZWHX-CLTKARDFSA-N	226.228	0.536	0	1	BCAF	in-vitro
NCC(=O)N[C@H]1CO[C@@H](c2ccccc2)OC1	299806320	CLQUQVJTVGTXRN-KLPPZKSPSA-N	236.271	0.176	0	1	BCAF	
Nc1nccc2nc(C[C@H]3COCCO3)[nH]c12	586908936	CXNSJKIHGTYWCG-ZETCQYMHSA-N	234.259	0.498	0	1	BCAF	
COCCc1cc2c(O)nc(O)nc2nc1C	587559690	LGGTVFPZNIBICE-UHFFFAOYSA-N	235.243	0.933	0	1	BCAF	
COc1ccc(-n2cc3[nH]nc(O)n3c2=O)cc1	1857599218	HZQUUMCGBPNZQI-UHFFFAOYSA-N	246.226	0.528	0	1	BCAF	
O=C1OCC[C@]12CC[C@H](CO)C[C@@H]2O	2356430709	ZLQFOZOXFCXESK-NRPADANISA-N	200.234	0.073	0	1	BCAF	
Cc1cc(=O)ccn1CCCC[C@@H](N)C(=O)O	2356563594	KDGLQQMZRURUHE-LLVKDONJSA-N	238.287	0.739	0	1	BCAF	
NS(=O)(=O)Oc1cccc(-n2ccnc2)c1	1537105	MEZDGHUSBIIOPO-UHFFFAOYSA-N	239.256	0.455	0	1	BCAF	
NC(=O)N(O)C[C@@H]1COc2ccccc2O1	13740099	BJZNTAFUSGPYSB-SSDOTTSWSA-N	224.216	0.596	0	1	BCAF	
O=C(CN1CCOCC1)N[C@H]1C[C@H]2CC[C@@H]1C2	20500036	BPHJLOHQZJTDNP-TUAOUCFPSA-N	238.331	0.623	0	1	BCAF	
Nc1cccc(C[C@H](C(=O)O)c2cnc[nH]2)n1	26253656	PAWOJNNZSAZPFM-QMMMGPOBSA-N	232.243	0.798	0	1	BCAF	
CNC1=N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2F)S1	200876243	XFEVUYIVNQYKSO-NYMZXIIRSA-N	238.259	0.071	0	1	BCAF	
COC(=O)[C@@H]1C2CC3[C@H]1[C@H]3[C@@H]2C(=O)OC	263602182	LZKJOUBNIXSMEH-DWFHAUFYSA-N	210.229	0.461	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2c(O)ncnc2[nH]1	587125108	QXZWJGYTBROGBZ-IUYQGCFVSA-N	211.200	0.416	0	1	BCAF	
Nc1ncc(-c2nc3cccc(O)c3[nH]2)c(O)n1	587253770	PHASDCRBAUTJED-UHFFFAOYSA-N	243.226	1.013	0	1	BCAF	
C=C1N=C2NC(=S)NN2C(C)=C1CC(=O)O	957884700	FERWDINSKYQDIW-UHFFFAOYSA-N	238.272	0.313	0	1	BCAF	
CO[C@H](O)/C=C(/C)O[PH](O)(OC)OC	1144940051	ZORLPBUXCRYBTR-RBSILHGTSA-N	228.181	0.567	0	1	BCAF	
CN1CCC(n2cc3[nH]c(=N)[nH]cc-3c2=O)CC1	1857612110	GSOUWDXJFDDSOM-UHFFFAOYSA-N	247.302	0.355	0	1	BCAF	
C[C@H]1C[C@@H](C(F)(F)F)N2NC=C(C(=O)O)C2=N1	13124528	SZSHWGGRXRTHKV-NJGYIYPDSA-N	249.192	0.897	0	3	BCAF	
CC(C)Cn1c(=O)[nH]c(=O)c2c1ncn2C	28088615	TUACLWFWRMSSML-UHFFFAOYSA-N	222.248	0.079	0	1	BCAF	
O[C@H]1CCCOC12CCN(c1ncccn1)CC2	95378361	HXSSDZAKAFRBPG-NSHDSACASA-N	249.314	0.987	0	1	BCAF	
OC[C@H]1CCCc2nc3nc(O)nc(O)c3cc21	587560095	AMBLWQPFIUHLAS-ZCFIWIBFSA-N	247.254	0.848	0	1	BCAF	
Cc1c(C2=C[C@@H](C(=O)O)ON2)cnn1C	957981202	ROWAYCDYHQOUMT-QMMMGPOBSA-N	209.205	0.057	0	1	BCAF	
CCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	966604	VAVSUFCIZJQGPX-HAYRHPOISA-N	237.255	0.263	0	1	BCAF	
CCC1(CC)C(=O)N(C(=O)NC)[C@@H]1OC(C)=O	5964888	RNFWBGVLHISBDV-SECBINFHSA-N	242.275	0.864	0	1	BCAF	
CN1C(=O)N2CCCCN=C2c2c1ncn2C	13475240	RSKJUOZKJYRXHD-UHFFFAOYSA-N	233.275	0.832	0	1	BCAF	
CC(C)NC[C@H](O)COc1cc(O)cc(O)c1	26971194	HWYLYQUNJKKAEW-NSHDSACASA-N	241.287	0.836	0	1	BCAF	
C[C@H]1C(=O)N2CCSC2=[N+](CC2CC2)C1=O	28755215	ZBYLXKXESKYZIO-ZETCQYMHSA-N	239.320	0.517	0	1	BCAF	
CCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1O	40743366	GFQKBOCHLORJPB-KXNHARMFSA-N	229.320	0.177	0	1	BCAF	
O=C(CCc1ccccc1)N[C@H](O)C(=O)O	1561528197	LGQPWAWSLIEESE-SNVBAGLBSA-N	223.228	0.138	0	1	BCAF	
CN1C(=O)[C@@H]2CCCC(=O)N2c2cccnc21	1647102	BNONFRNSFDUJHB-VIFPVBQESA-N	231.255	0.944	0	1	BCAF	
Cc1nc2ccccc2c(=O)n1-c1nnn[nH]1	3160386	NIJNZBARSNFQBN-UHFFFAOYSA-N	228.215	0.207	0	1	BCAF	
OC[C@H]1O[C@@H](n2cnc3ccccc32)C[C@@H]1O	13152278	NBYVJYKXKSDSFB-QJPTWQEYSA-N	234.255	0.677	0	1	BCAF	
CC(=O)Nc1ccccc1[C@H]1OC(=O)NC1=O	27878037	NQRAFAJRALBNII-SECBINFHSA-N	234.211	0.953	0	1	BCAF	
CC(C)C[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O	69487288	DHPJVZGXLJLTIL-ZCFIWIBFSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
CCCCn1c(=O)[nH]c2cc(C)nn2c1=O	103210242	TVXWTROIVJKTSR-UHFFFAOYSA-N	222.248	0.293	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cncc(OC)c2[nH]1	587236460	WMPIXFJUYPTRIQ-RQJHMYQMSA-N	246.270	0.816	0	1	BCAF	
CN(C)CCc1ccc2c(O)nc(O)nc2n1	587369903	RGPZRKWFSMRBTE-UHFFFAOYSA-N	234.259	0.540	0	1	BCAF	
CC1=C(C(=O)O)C(C)(C)C[C@H](O)[C@@H]1O	1911583962	PATFKHPVQLTOPB-POYBYMJQSA-N	200.234	0.539	0	1	BCAF	
CC(=C[C@@H](C)N=c1[nH]c(O)nc2[nH]cnc12)CO	2356491861	RFVXRLWAWHTENF-SSDOTTSWSA-N	249.274	0.219	0	1	BCAF	
Cc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1	103257350	HYMPREVQXXQOEJ-PHIMTYICSA-N	249.314	0.593	0	1	BCAF	
NCCCC[C@@H](N)C(=O)N1Cc2ccccc2C1	207863002	NRUIYKIBILMTRY-CYBMUJFWSA-N	247.342	0.985	0	1	BCAF	
COCCc1n[n+](=O)c2ccc(C)cc2n1O	377804134	OYZWVZRSZAAUIG-UHFFFAOYSA-N	236.251	0.685	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2ccc(Cl)cc2[nH]1	586894121	XUVGSQYEIVAGAF-RKDXNWHRSA-N	242.662	0.603	0	1	BCAF	
N[C@H]1CC[C@@H]1c1nc2ccnc(O)c2[nH]1	587247326	YXHUHMBAOLQEDH-WDSKDSINSA-N	204.233	0.868	0	1	BCAF	
NCCSc1nc2ccccc2c2nnnn12	1857603231	USIQIGBDSVRJJS-UHFFFAOYSA-N	246.299	0.723	0	1	BCAF	
C[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O	26169023	HFEMSXUDDXCQCC-SFYZADRCSA-N	243.259	0.563	0	1	BCAF	
C[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1	40849043	UOIHWOBJIFVAIQ-GXSJLCMTSA-N	221.304	0.020	0	1	BCAF	
CCSC(=S)N[C@H]1CCOC1=O	96929098	XLCTVWZWNGOXLF-YFKPBYRVSA-N	205.304	0.930	0	1	BCAF	
C[C@H]1Cc2[nH]c(=O)c(O)cc(=O)c2C[C@H]1C	168755763	FZAGXZARXIDXHA-RQJHMYQMSA-N	221.256	0.812	0	1	BCAF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C	253640517	ZBNGGJNWFWYOJK-NNYUYHANSA-N	241.287	0.716	0	1	BCAF	
N=C(N)N1C[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1	261089897	DJFDUCUZYFGEFE-XSOQRLTHSA-N	203.289	0.880	0	1	BCAF	
CN(C)C(=O)N[C@H](c1ccccc1)n1cnnn1	1857580038	JJRBMUWXQABZHC-JTQLQIEISA-N	246.274	0.491	0	1	BCAF	
C[C@@H]1C[C@H](O)CC(=O)CC=C[C@H](O)CC(=O)O1	2356587628	RJASZLOHRFNJHC-MIMYLULJSA-N	242.271	0.339	0	1	BCAF	
CC(C)C[C@@H](O)[P@](=O)(O)NCC(=O)O	13522063	PHSVSFCWOZZVPM-ZETCQYMHSA-N	225.181	0.211	0	1	BCAF	
C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O	14712164	ZZWHWGZFHPVYFV-PHTUBKJSSA-N	222.240	0.960	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1CCO[C@H]1C	103291941	PBPIOANNQZKCIL-HNEQRXQUSA-N	215.253	0.296	0	1	BCAF	
Oc1nncc2nc(C[C@@H]3COCCO3)[nH]c12	586910073	LGHMZUOHFAVOAM-ZCFIWIBFSA-N	236.231	0.016	0	1	BCAF	
O=C(O)c1cnc2c3cc[nH]c3ncn12	958003396	HABZYIALRXBDND-UHFFFAOYSA-N	202.173	0.909	0	1	BCAF	
CCC[C@@H](O)Cc1oc(=O)cc(OC)c1CO	1772629819	OCWLWZCNHFJPEG-MRVPVSSYSA-N	242.271	0.844	0	1	BCAF	
O=C(O)[C@@]12CC3C[C@@](C(=O)O)(C1)C2C[C@H]3O	1772634752	VNHOLXVNKJJPKN-HVSVDQAISA-N	226.228	0.323	0	1	BCAF	
CO/C=C(\NC(=O)c1ccccc1)C(=O)O	26025280	KUQYKCUWFLDKSB-CLFYSBASSA-N	221.212	0.989	0	1	BCAF	
Nc1ccc2c(=O)n3nc(C(=O)O)cc3[nH]c2c1	87721954	AUGNOWQKVBVXTL-UHFFFAOYSA-N	244.210	0.456	0	1	BCAF	
O=S1(=O)NCN(C2CC2)c2ccc(O)cc21	118234308	OMEAYSCNDLQLNC-UHFFFAOYSA-N	240.284	0.610	0	1	BCAF	in-vitro
CCOCCOCc1nc2c(O)ncnc2[nH]1	587777808	CROQNLJVPGUUPF-UHFFFAOYSA-N	238.247	0.612	0	1	BCAF	
CC(C)=CC(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12	2356455228	LFJYQVVBWCZSNX-LOWVWBTDSA-N	239.315	0.951	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2C[C@@H](O)C[C@@H]12	2356476701	INLNQFFMTZLCNW-RYUDHWBXSA-N	237.299	0.871	0	1	BCAF	
C[C@H](O)C[C@@H](O)CC=C[C@H](O)CC=CC(=O)O	2356792899	GYCNQRMRQBSBDH-DCAQKATOSA-N	244.287	0.456	0	1	BCAF	
Cn1c(-n2nccn2)nc2c(N)nccc21	13674876	ZKJVBCHQRNYBLS-UHFFFAOYSA-N	215.220	0.131	0	1	BCAF	
Nc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	40685533	ZACYDWMFQXJUKF-UHFFFAOYSA-N	235.634	0.752	0	1	BCAF	
N#CN1CCN(c2cccc3ncnn23)CC1	1153628639	BTGQGTQMHPRCBE-UHFFFAOYSA-N	228.259	0.332	0	1	BCAF	
C[C@]1(O)Cc2ccc(O)c(O)c(=O)c2O1	2356325585	YQCYXAQZWILYDX-SNVBAGLBSA-N	210.185	0.101	0	1	BCAF	
CC(C)C[C@H]1NC(=O)CCCCNC1=O	2356794960	LPEJYDOQHAUJGY-SECBINFHSA-N	212.293	0.817	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2c(N)ccnc2[nH]1	587234272	DKHCKEBWPBOWMK-RITPCOANSA-N	231.259	0.390	0	1	BCAF	
Nc1nccc2nc([C@H]3CC[C@@H]3N)[nH]c12	587246663	LGMSKSJJYLQHBZ-WDSKDSINSA-N	203.249	0.745	0	1	BCAF	
Nc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cn1	587247601	UQGNTCDZQKFHJU-NKWVEPMBSA-N	217.276	1.135	0	1	BCAF	
CC(C)N(Cc1no[n+]([O-])c1C(N)=O)C(C)C	1772581237	RVUSAMXUWFMAEX-UHFFFAOYSA-N	242.279	0.026	0	1	BCAF	
CCCCN=c1[nH]c(=N)[nH]c2c1CCNC2	1857764713	FSUAHCQIUQNRIE-UHFFFAOYSA-N	221.308	0.169	0	1	BCAF	
C[C@H](O)C[C@H](O)CC[C@@H]1OC(=O)[C@H]1C	2356400759	JJZVXCYJOAIQSX-MAUMQABQSA-N	202.250	0.460	0	1	BCAF	
CC(=O)[C@](O)(Cc1ccccc1)[C@H](C)O	2356824436	GUVZCVVVWLKTCD-CABZTGNLSA-N	208.257	0.930	0	1	BCAF	
O=S1(=O)CCOCCN1Cc1ccccc1	15934988	FARTVQRGKMXOFM-UHFFFAOYSA-N	241.312	0.849	0	3	BCAF	
COC(=O)c1cncc2c1[C@@H](O)C[C@]2(C)O	14659990	GNAUPFKGYHLREZ-KWQFWETISA-N	223.228	0.513	0	1	BCAF	
Cc1cc2c(N3CCNCC3)ncnc2o1	45356155	MNCCXFCOQHVIEX-UHFFFAOYSA-N	218.260	0.941	0	1	BCAF	in-vivo
C[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O	49560919	YSNMFFYDVUEGJH-AZEWMMITSA-N	200.190	0.195	0	1	BCAF	in-vitro
Cc1oncc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	169711293	YTJAVLYUPYDVDD-AOOOYVTPSA-N	235.287	0.665	0	1	BCAF	
C[C@@H]1CC[C@@H](O)C=C[C@@H](O)CC(=O)O1	253723857	XHUGXCVNAGWNCV-IWSPIJDZSA-N	200.234	0.380	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@@H]1O	2356459060	ZZOSPUNVWHXYII-IMHINIOTSA-N	242.271	0.003	0	1	BCAF	
CNc1ncc(Br)nc1N	6737392	FSWIGOZXJKLHHJ-UHFFFAOYSA-N	203.043	0.863	0	1	BCAF	
OCc1cn([C@@H](CO)c2ccccc2)cn1	13488364	UDSFQNUEBVICJU-LBPRGKRZSA-N	218.256	0.957	0	1	BCAF	
CNC(SC)=C1C(=O)OC(C)(C)OC1=O	31841009	DQRSPADAUYRQAI-UHFFFAOYSA-N	231.273	0.617	0	1	BCAF	
O=c1[nH]c(O)nc2cc(-c3ccc(F)cc3)nn12	96928216	BASKMWVDXZBJBY-UHFFFAOYSA-N	246.201	0.929	0	1	BCAF	
O=C1CSC[C@H](c2nc3ncc[nH]c-3n2)N1	587042552	LWDAAFIHMWTGJU-RXMQYKEDSA-N	235.272	0.209	0	1	BCAF	
N=c1[nH]cc2nc([C@H](N)C3CC3)nc-2[nH]1	587255287	BXBZVXKUDSVFGH-ZCFIWIBFSA-N	204.237	0.127	0	1	BCAF	
Cc1ccc(N2N=C(C(N)=O)C(=O)CC2=O)cc1	957741123	DXCREEVKMUJEQP-UHFFFAOYSA-N	245.238	0.142	0	1	BCAF	
CC=CC[C@H](C)[C@@H](O)[C@@H](NC)C(=O)O	2356447687	AHQFCPOIMVMDEZ-DJLDLDEBSA-N	201.266	0.622	0	1	BCAF	
CN1C(=O)[C@@H]2CCC(=O)N2c2cccnc21	1647101	YREUNLNRDCUJNM-QMMMGPOBSA-N	217.228	0.553	0	1	BCAF	
Nc1nc2c(Cc3ccncc3)c[nH]c2c(=O)[nH]1	13798513	MABQSTXKBLIFAR-UHFFFAOYSA-N	241.254	0.819	0	1	BCAF	
CCCCC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1	26570805	PJNMEDPAAGEGLE-UHFFFAOYSA-N	235.247	0.775	0	1	BCAF	
O=C1C=C2C[C@@H](O)[C@H]3C[C@]2(O1)[C@H]1CCCCN31	33833677	OHLFUILALUNTGR-PRULPYPASA-N	235.283	0.600	0	1	BCAF	
CN1C(=c2cccnc2=CN=O)OCC1(C)C	377840783	GRBNYNBONJMYOR-UHFFFAOYSA-N	233.271	0.392	0	1	BCAF	
CC=Cc1oc2c(c(=O)c1O)C(=O)NC2	2356431080	CBJUACYAKSDFBO-UHFFFAOYSA-N	207.185	0.622	0	1	BCAF	
C[C@@H]1C[C@@H](C(F)(F)F)N2NC=C(C(=O)O)C2=N1	13124527	SZSHWGGRXRTHKV-XINAWCOVSA-N	249.192	0.897	0	3	BCAF	
CN(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	181470	SZBYGOAKJVWDOK-CKIJPRSSSA-N	234.299	0.355	0	1	BCAF	
CN(C/C=C/CO)c1ncnc2nc[nH]c12	28648176	IXUKDFFJZORAPW-NSCUHMNNSA-N	219.248	0.338	0	1	BCAF	
O=C(c1ccno1)N1C[C@@H]2CNC[C@@H](C2)C1	114151698	OMWRNDBURDSUMI-DTORHVGOSA-N	221.260	0.356	0	1	BCAF	
CC(C)CC1=N/C(=C\S)C(=O)NC1=O	263620685	LANOUHHLDBRRIB-DAXSKMNVSA-N	212.274	0.901	0	1	BCAF	in-vitro
N[C@@H](CP(=O)(O)O)c1nc2cnccc2[nH]1	586919802	HTYSEIQEQJNDHY-YFKPBYRVSA-N	242.175	0.135	0	1	BCAF	
C[C@@H](COC[C@@H](C)N)OCCOC[C@@H](C)N	87528320	RDSVPKGMYHANML-MXWKQRLJSA-N	234.340	0.119	0	1	BCAF	in-vitro
CCOC(=O)c1nc(N)nc2nn(C)cc12	299865630	NZZYUVRHXWKSFB-UHFFFAOYSA-N	221.220	0.122	0	1	BCAF	
NS(=O)(=O)Oc1ccc2ccc(=O)oc2c1	13544691	YZYRJNQGKAWBDO-UHFFFAOYSA-N	241.224	0.375	0	1	BCAF	
O=c1[nH]cc(Cc2cc(F)cc(F)c2)c(=O)[nH]1	13743522	BHDDNVOOBICCPP-UHFFFAOYSA-N	238.193	0.932	0	1	BCAF	
C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@@H]2[C@@H]1CO	14455360	HQARVRYBUBTANR-ATPRRMBESA-N	239.315	0.951	0	1	BCAF	endogenous,in-man
C[C@]12CC[C@H](O)C[C@]1(O)[C@@H](O)C=C1CC[C@@H]12	27559599	NFUPFSNXXJIMLH-NWBUJAPZSA-N	224.300	0.980	0	1	BCAF	
COC[C@]12CC[C@H]([C@@H](C(=O)OC)C1)N2N=O	169354006	ZNTCTLMHACCBJR-XKSSXDPKSA-N	228.248	0.710	0	1	BCAF	
Cc1cc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1	169711260	KOYCSOIOHQVBIN-AOOOYVTPSA-N	235.287	0.665	0	1	BCAF	
COc1ncccc1/C=C1/NC(=S)N(C)C1=O	474608426	LQULAGXBYUNOLB-SOFGYWHQSA-N	249.295	0.778	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@H](O)[C@H](C)O2	1857623433	SDKXGAICTNHFCN-QUBYGPBYSA-N	236.223	0.997	0	1	BCAF	
COC[C@@H](CC(=O)OC)C(OC)OC	2356549451	BPPWPGFBKWYFDS-SSDOTTSWSA-N	206.238	0.431	0	1	BCAF	
Nc1cccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)c1	26250637	ABKYZYXLNHHYIM-LBPRGKRZSA-N	244.298	0.674	0	1	BCAF	
O=c1cc(O)c2c([nH]c1=O)[C@H]1CC[C@@H]2C1	26484499	FOFRQQIYUKOGLN-RITPCOANSA-N	205.213	0.805	0	1	BCAF	
OCCCCNCc1c[nH]c2c(O)ncnc12	40833698	MSCWSDJZNTUVBG-UHFFFAOYSA-N	236.275	0.526	0	1	BCAF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H](O)CC2=O	206197742	DMURDVUFGONEOC-ONGXEEELSA-N	224.212	0.382	0	1	BCAF	
OCC1(CNCC2CCCC2)C[C@H](O)[C@@H](O)C1	2356301533	KWMRFDVSMVGRLI-RYUDHWBXSA-N	243.347	0.261	0	1	BCAF	
CCOC(=O)C1=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]12	199357603	IOSZVPBMJIVLEU-POYBYMJQSA-N	223.228	0.111	0	3	BCAF	
O=Cc1cccc(C=O)c1OP(=O)(O)O	13441034	KQDAMSNIGJHWIY-UHFFFAOYSA-N	230.112	0.783	0	1	BCAF	
Cc1ccc2c(c1)C(=O)N(C)[C@]21CC(=O)NC1=O	13651401	YFMPWAABRUHMPV-CYBMUJFWSA-N	244.250	0.322	0	1	BCAF	
N=C(NO)NC[C@H]1COC2(CCCCC2)O1	26402850	LTEBGXRFSARGHV-QMMMGPOBSA-N	229.280	0.565	0	1	BCAF	
CCCCNC1=N[C@H]2C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O1	26717198	NSMUZJFVLPCEBO-FBDQPXRJSA-N	242.319	0.261	0	1	BCAF	
C[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O	27769493	PSFVZNPOAGFUFH-RQJHMYQMSA-N	229.232	0.173	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](c2ccco2)CC1=O	34027963	IKTSRKOWAPDXDL-IUCAKERBSA-N	236.271	0.859	0	1	BCAF	
CN1CCC[C@H]1c1nc2c(C(N)=O)cncc2[nH]1	95604793	GOSOUIMLPYNXHR-VIFPVBQESA-N	245.286	0.824	0	1	BCAF	
NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	148998205	XPGLUSZNAPXKRA-JTQLQIEISA-N	235.287	0.009	0	1	BCAF	
COC(=O)[C@@]12C(=O)C[C@H]3CC[C@H]1[C@]32C(=O)OC	195508575	GEVGDEQNKZETAZ-PFSXBIFSSA-N	238.239	0.318	0	1	BCAF	
CO[C@@H]1O[C@H]2CO[C@@]1(OC)[C@H]1OC(C)(C)O[C@H]21	254193960	VBOFPGLFXWCGQY-WNIYITNYSA-N	246.259	0.251	0	1	BCAF	
c1nncc2[nH]c(C[C@@H]3COCCO3)nc12	586909970	KXZHCKRNQJEPAS-SSDOTTSWSA-N	220.232	0.311	0	1	BCAF	
Nc1cc2nc(COCC(=O)O)[nH]c2cc1N	587562699	CRWDIQDQQAUCDP-UHFFFAOYSA-N	236.231	0.329	0	1	BCAF	
CNc1nc(N)n2nc(-c3ccco3)nc2n1	653766396	WUGXJMXVHUVBQK-UHFFFAOYSA-N	231.219	0.403	0	1	BCAF	
COC(=O)[C@H](CC(=O)c1cccnc1)N=O	958080159	YZHFOSAGTFJJSF-QMMMGPOBSA-N	222.200	0.962	0	1	BCAF	
CC(C)(C)OC(=O)C1=C[C@@H](C(=O)O)ON1	958575043	RJOAGAGDOHCOLZ-LURJTMIESA-N	215.205	0.200	0	1	BCAF	
NC(=O)[C@H]1CCC(=O)c2cccc(O)c2N1	1857639787	ODYJVCFMZLLCPT-SSDOTTSWSA-N	220.228	0.635	0	1	BCAF	
O=c1cc[nH]c2c(Cl)c3[nH][nH][n+](=O)c3cc12	206395819	DTFQHJJTAYZXSN-UHFFFAOYSA-O	237.626	0.905	0	1	BCAF	
Cc1cncc2nc(COCCN)[nH]c12	587246872	XVXQHHOQYUHXEN-UHFFFAOYSA-N	206.249	0.742	0	1	BCAF	
CN1CC(=O)N(CCN2CCCCC2)C1=S	27748271	KPDOFIFCDJSKHL-UHFFFAOYSA-N	241.360	0.531	0	1	BCAF	
CCCCNS(=O)(=O)[C@@H]1CCOC1=O	73313357	QMKCMRGNRYNMAU-SSDOTTSWSA-N	221.278	0.021	0	1	BCAF	
C[C@]12C(=O)N(n3cnnc3)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1	101055329	LAMGAFNICYTMLQ-MFYTUXHUSA-N	244.254	0.111	0	1	BCAF	
CN(C)C(=O)Cc1nc2cccc(C(=O)O)c2[nH]1	587197096	IQHWCPBKANCEAX-UHFFFAOYSA-N	247.254	0.892	0	1	BCAF	
CCC[C@H](O)CCC(=C=O)NCC(=O)O	1561528194	LBCKGYHWCVLTLE-VIFPVBQESA-N	215.249	0.317	0	1	BCAF	
COc1ccccc1Nc1nc(N)nc(N)c1N	1651354	GYPPUNPCXFGRNB-UHFFFAOYSA-N	246.274	0.975	0	1	BCAF	
CCn1nc(-n2cncn2)c2ccccc2c1=O	13600596	IDIAARGUUHSUBZ-UHFFFAOYSA-N	241.254	0.997	0	1	BCAF	
O=C(O)[C@H]1C[C@H](/C=C/CP(=O)(O)O)CCN1	13650375	QKEPBMYNLCWSMA-XLNBVVSQSA-N	249.203	0.173	0	1	BCAF	
CC(C)(C)OC(=O)NCC1[C@H]2CNC[C@@H]12	34724724	JXWGBEYMMHSBFU-JVHMLUBASA-N	212.293	0.977	0	1	BCAF	
CC[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1	38339063	SECXDPVXDUGTCU-RXMQYKEDSA-N	204.237	0.715	0	1	BCAF	
CN1C=CN(CCN2CCOCC2)/C1=C/N=O	196516301	MLWHAMVGHIPIOQ-ZHACJKMWSA-N	238.291	0.603	0	1	BCAF	
Nc1nccc2nc([C@@H](O)C3CCOCC3)[nH]c12	586915333	CWMRZNFMPNMAPF-JTQLQIEISA-N	248.286	1.000	0	1	BCAF	
O=C(O)[C@H]1Cc2nc3nc(O)nc(O)c3cc21	587561288	PFZNZACZSMZZGH-BYPYZUCNSA-N	233.183	0.160	0	1	BCAF	
O=c1oc(-n2cnnn2)cc2ccccc12	653782702	AVKXMVXMVHHOBA-UHFFFAOYSA-N	214.184	0.769	0	1	BCAF	
CC(=O)N=c1cccc2n(O)c(C)c(C)[n+]([O-])c1-2	4328669	KREFWJLBUCPQNF-UHFFFAOYSA-N	247.254	0.528	0	3	BCAF	
O=C(Cn1ncn2cccc2c1=O)N1CCCC1	6799467	SAVLQRINKAMZBQ-UHFFFAOYSA-N	246.270	0.118	0	1	BCAF	
CC[C@@H]1[C@@H](O)OC[C@@H]1Cc1cncn1C	13447169	ZBJCAOLDEOJYGM-LSJOCFKGSA-N	210.277	0.954	0	1	BCAF	
O=C1[C@H]2C[C@H](CN2)N1c1ccc(Cl)nc1	28708988	TVCNOQBUBFLZMX-HTQZYQBOSA-N	223.663	0.812	0	1	BCAF	
CS(=O)(=O)CC1=CSC2=NCCN12	49916602	FNPFJGAPIXECLM-UHFFFAOYSA-N	218.303	0.291	0	1	BCAF	
C[C@](N)(/C=C/[123I])C(=O)O	101099274	QJFSGMSZILNNTB-BLKYGMSLSA-N	237.030	0.737	0	1	BCAF	
CCC[C@H]1OC(=O)CC[C@@H](O)/C=C\[C@H](O)[C@@H]1O	169363873	BFIDNRPVSXOGQW-VKXWLZIFSA-N	244.287	0.131	0	1	BCAF	
O=C(Cn1nc2ccccc2n1)N1CCOCC1	584634481	HEYUXNYCTBJXKU-UHFFFAOYSA-N	246.270	0.290	0	1	BCAF	
N[C@@]1(c2nc3ccc(CO)cc3[nH]2)CCOC1	587248251	JRGOIEDFJWGMQV-LBPRGKRZSA-N	233.271	0.630	0	1	BCAF	
C[C@H](NC(=O)OC(C)(C)C)[C@H](N)N=O	958527413	VKMXVTLNUZXRBP-NTSWFWBYSA-N	203.242	0.951	0	1	BCAF	
N=c1nc(Oc2ccccc2)c2nn[nH]c2[nH]1	1857773660	LUZPXNUSKKFJNB-UHFFFAOYSA-N	228.215	0.953	0	1	BCAF	
COc1cc2c(c(O)c1CO)C(=O)OC[C@H]2O	2356786777	BBMBHHACIBLLTO-SSDOTTSWSA-N	240.211	0.097	0	1	BCAF	
C/C=C\c1cc2c(c(=O)o1)C(=O)[C@H](O)[C@@H](C)O2	17430999	SDKXGAICTNHFCN-KNLIYWJKSA-N	236.223	0.997	0	3	BCAF	
CCn1c(=O)c(C(N)=O)c(N)c2ccc(C)nc21	26377866	YNBNDDKIQZNEOO-UHFFFAOYSA-N	246.270	0.406	0	1	BCAF	
C/C(=C\c1ccccc1)C(=O)OC[C@@H](O)CO	27648040	MQHMWKSAAHWSNZ-PMDBQALLSA-N	236.267	0.986	0	1	BCAF	
C[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](O)[C@@H]2C(=O)O1	146141630	VUWNQHJCILYZPN-GOFVFXDOSA-N	200.234	0.070	0	1	BCAF	
C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12	197411445	FOWFFDPFIJUTGG-JTPMTOLCSA-N	239.315	0.951	0	1	BCAF	
Cc1cc(F)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1	586889364	KVRYSDLAKCFVGP-WCBMZHEXSA-N	240.234	0.397	0	1	BCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cnncc2[nH]1	587234702	ICOLEQHXCJSHEZ-RITPCOANSA-N	217.232	0.202	0	1	BCAF	
CCCC(=O)OCOC(=O)C1=CCNCC1	26733436	KTTYCCHHKLNNMY-UHFFFAOYSA-N	227.260	0.750	0	1	BCAF	
C[C@@H](O)[C@@H](O)CCC(=O)c1ccc(O)cc1O	2356804902	ZMNGSXUKJPQMSL-XCBNKYQSSA-N	240.255	0.802	0	1	BCAF	
C[C@@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCNC1	40424192	JSGRLNJKTKDILH-CYBMUJFWSA-N	244.298	0.913	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2ncc[nH]c-2n1	586901018	MOYSKWJWQPJVKG-LURJTMIESA-N	222.248	0.356	0	1	BCAF	
C[C@@H](Cc1nc2cncnc2[nH]1)N(C)C	587192671	YXBHJOBDLAGRQA-ZETCQYMHSA-N	205.265	0.846	0	1	BCAF	
OC[C@@H]1CCc2cc3c(O)nc(O)nc3nc21	587560116	BKOGZRFQSCZUTN-LURJTMIESA-N	233.227	0.458	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccnc(N)c2[nH]1	587233835	AYNUWFLMYOUOEQ-NTSWFWBYSA-N	231.259	0.390	0	1	BCAF	
C=C1Nc2ccc(C(=O)O)cc2S(=O)(=O)N1	957936833	MZOPYHZVZCNFEY-UHFFFAOYSA-N	240.240	0.560	0	1	BCAF	
N[C@@H](Cn1cc(Cc2ccccc2)nn1)C(=O)O	98193445	HATDIRBZXIRBDX-NSHDSACASA-N	246.270	0.281	0	1	BCAF	
O=C(O)/C=C\C(O)=C/C(=O)CC(=O)O	207323154	XBRPTASPFXQXPJ-REDYYMJGSA-N	200.146	0.113	0	1	BCAF	in-vitro
CC(=O)c1c(O)cc(OCC(=O)O)cc1O	27428396	LGQBCRKTOIJLFV-UHFFFAOYSA-N	226.184	0.764	0	1	BCAF	
C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C(=O)C[C@H]2N3C)[C@H]1CO	2356469978	JXWVFTVEPDABMO-WUFAPUTGSA-N	239.315	0.292	0	1	BCAF	
COC(=CC(=O)O)[C@@H]1CO[C@H](OC)[C@@H]1C	2356478815	UCBPFDCJZXYAMS-XSSZXYGBSA-N	216.233	0.856	0	1	BCAF	
COc1c(O)ccc2c1C(=O)[C@@](C)(O)OC2	238755153	YWFBTEHDLKFDCW-NSHDSACASA-N	224.212	0.822	0	1	BCAF	
O=C(c1cc(F)co1)N1C[C@@H]2CNC[C@@H]2C1	95580243	PLQXXAVXCSTSDP-OCAPTIKFSA-N	224.235	0.710	0	1	BCAF	
COc1cccc([C@@H]2[C@@H](O)[C@H](O)[C@H](C)N2C)c1	238738047	KEXOKWCAAZNETD-BXGBBSSXSA-N	237.299	0.792	0	1	BCAF	
Nc1nc(S)c2ncn(/C=C3/C[C@@H]3CO)c2n1	29323187	YEZFMPNXDNOUST-HYIMLASBSA-N	249.299	0.550	0	1	BCAF	
Cn1c[n+](C)c2cc3c(cc21)[n+](C)cn3C	62260270	BLQCVWBSTNLUAH-UHFFFAOYSA-N	216.288	0.319	0	1	BCAF	
Cn1nc(N)c2c(=O)[nH]c(C3CCNCC3)cc21	72112358	QOTRZDIFOKHKRI-UHFFFAOYSA-N	247.302	0.311	0	1	BCAF	
COc1ccc(/C=C2\CC(=O)NC2=O)cc1O	169329448	NXKPYDPDZWALNH-XBXARRHUSA-N	233.223	0.831	0	1	BCAF	
CCCCO[C@@H]1C[C@H]2OC[C@@H](O)[C@H]2O1	238786134	XQPKKOVRRXCFKK-DOLQZWNJSA-N	202.250	0.678	0	1	BCAF	
OCCNc1cc(-c2ccncc2)ncn1	299850295	YZPARGDWTCXWIK-UHFFFAOYSA-N	216.244	0.943	0	1	BCAF	
COC(C=CCO)=CC(=O)N1C(=O)C=C[C@H]1C	2356390255	VHHVNQCXHWHJGF-SECBINFHSA-N	237.255	0.379	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2C[C@H]1O	2356442159	QGKZFNGVBYTSSI-LOLPMWEVSA-N	212.245	0.642	0	1	BCAF	
OC[C@H](O)[C@H](O)[C@@H]1C=Nc2ccccc21	2356726858	YJIGBYVZIGKYNR-DVVUODLYSA-N	207.229	0.200	0	1	BCAF	
COc1cc(=O)oc(C=CC(=O)O)c1CO	2356799823	UWXZCFNDKDYEFN-UHFFFAOYSA-N	226.184	0.239	0	1	BCAF	
C[C@H]1CCC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O	13110987	ZNKRNBMMTYREOQ-MJDLHHQISA-N	246.303	0.165	0	3	BCAF	
CC(C)[C@@H](CC[C@@H](C)O)OS(=O)(=O)O	14591946	RPESHUOYYLJEQJ-HTQZYQBOSA-N	226.294	0.991	0	1	BCAF	
Cn1s/c(=N\C(=O)c2ccccc2)n(C)c1=O	29124371	TYNAQNOSABFCFB-BENRWUELSA-N	249.295	0.526	0	1	BCAF	
COc1ccc([C@](C)(O)CN(C)N)cc1	64499070	NQHNXPQVCNUHIY-LLVKDONJSA-N	210.277	0.708	0	1	BCAF	
CC[C@H](C)C(NC(=O)[C@@H](C)N)=C(O)O	69486213	KKNSFNYPKNFVJM-NTSWFWBYSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CCO/C(O)=C/C1=Nc2nonc2NC(=O)C1	101631807	JNDQGKCIABSTFJ-QPJJXVBHSA-N	238.203	0.920	0	1	BCAF	
CN1C(=O)[C@@H](C(N)=O)C[C@@H]1c1cccnc1	103254436	LREWMLUALLPRJQ-RKDXNWHRSA-N	219.244	0.086	0	1	BCAF	
N[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O	169321669	BRXSYVHOSGZWDT-MRVPVSSYSA-N	248.238	0.002	0	1	BCAF	
O=c1cc(Cc2ccccc2F)[nH][nH]c1=O	205765102	ZVHYXSBGOWCHME-UHFFFAOYSA-N	220.203	0.793	0	1	BCAF	
CC(=O)[C@H](N=O)c1ccc2c(O)nc(O)nc2n1	587369616	LZFGSSBHSMLCJL-ZETCQYMHSA-N	248.198	0.833	0	1	BCAF	
COc1ccc(-n2cc3nc(O)[nH]n3c2=O)cc1	1857599130	RAJKVWDFBRTIFE-UHFFFAOYSA-N	246.226	0.528	0	1	BCAF	
CC(C)(C)CNc1nccc(=NCCN)[nH]1	1857617509	QYSFXLSGUKKIAT-UHFFFAOYSA-N	223.324	0.727	0	1	BCAF	
Cc1ccc2c(c1O)C(=O)O[C@@H](C)[C@]2(O)CO	2356537986	NFQNYKCPTRUPNO-JVXZTZIISA-N	238.239	0.439	0	1	BCAF	
NS(=O)(=O)c1ccc2c(c1)CNCCC2	27552444	BDWPFGZRNGJWHT-UHFFFAOYSA-N	226.301	0.370	0	1	BCAF	
Nc1ncnc2c1nnn2C[C@@H]1CCCCO1	84910619	ARCWKHZOVNMAAR-ZETCQYMHSA-N	234.263	0.373	0	1	BCAF	
NCC(=O)N[C@H]1CO[C@@H](c2ccccc2)OC1	101148224	CLQUQVJTVGTXRN-UMSPYCQHSA-N	236.271	0.176	0	1	BCAF	
CCNC(=O)C[C@H]1C(=O)OC(C)(C)CN1CC	117778418	KDSQUINICUYYSZ-VIFPVBQESA-N	242.319	0.539	0	1	BCAF	
COC(=O)c1ccnc2[nH]c(C[C@H](C)O)nc12	586889787	HBHQSRUZPVZXLC-LURJTMIESA-N	235.243	0.668	0	1	BCAF	
CC[C@H](O)c1nc2ccc(-n3cnnn3)cc2[nH]1	586900091	CHAKXCPOFGDCOA-JTQLQIEISA-N	244.258	0.982	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(N)ncc2[nH]1	587236572	YBSIUWATJHWCDW-WDSKDSINSA-N	231.259	0.390	0	1	BCAF	
N[C@@H](c1nc2cc(F)cnc2[nH]1)C1COC1	587255952	WEXPLRNRLSGBNY-MRVPVSSYSA-N	222.223	0.743	0	1	BCAF	
COCCn1c(=O)c(C)nc2cncnc21	4238769	APDLEHURVVFDOK-UHFFFAOYSA-N	220.232	0.141	0	1	BCAF	
Cn1nc(-c2ccccc2F)n(C)c1=O	26669974	LEQSEAZYHFDOER-UHFFFAOYSA-N	207.208	0.925	0	1	BCAF	
C/C(=C\Cn1cnc(C(N)=O)n1)CCC(=O)O	27996334	NMSOFRUVMWBLEB-QPJJXVBHSA-N	238.247	0.188	0	1	BCAF	
CC(=O)N[C@H](CCOC(=O)C(C)(C)C)C(=O)O	95535313	OPMJRQSPUOAPPY-MRVPVSSYSA-N	245.275	0.555	0	1	BCAF	
N[C@H](Cn1ccc(C(F)(F)F)n1)N=O	957627722	FRFJXBNDPDZZRT-YFKPBYRVSA-N	208.143	0.953	0	1	BCAF	
CCCCO[C@@H]1C[C@@H]2OC[C@H](O)[C@H]2O1	2356508982	XQPKKOVRRXCFKK-AATLWQCWSA-N	202.250	0.678	0	1	BCAF	
CC1=[N+]([O-])[C@@]2(C)CCCC[C@]2(O)[N+]([O-])=C1C	3667823	XGWUMAMUFQMZKC-WDEREUQCSA-N	226.276	0.964	0	1	BCAF	
Cn1cnc([C@@H](Cc2ccc(N)nc2)C(=O)O)c1	13529889	LWFBPJVVEKHBIQ-SECBINFHSA-N	246.270	0.808	0	1	BCAF	
CO[C@]1(CNC(=O)c2ccccc2)C=CC(=O)O1	26572700	BUNTVWCFYVSPIB-CYBMUJFWSA-N	247.250	0.872	0	1	BCAF	
CCC[C@H]1OC(=O)[C@@H](O)CC/C=C\[C@@H](O)[C@@H]1O	102968212	KQJGPGHQDDZVHJ-WGEJGHALSA-N	244.287	0.131	0	1	BCAF	
CCc1cc(C[C@H](N)C(=O)O)ccc1O	115657217	OXENBAZVGYOXAH-VIFPVBQESA-N	209.245	0.909	0	1	BCAF	
COC1(OC)[C@@H](O)CC[C@@H](N=O)[C@@H]1N=O	169687986	QXBVYNGTBFFQET-VQVTYTSYSA-N	218.209	0.400	0	1	BCAF	
Nc1nccc2nc(CC3OCCO3)[nH]c12	586909231	VFCXUQFGMWQXLQ-UHFFFAOYSA-N	220.232	0.456	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cncc(OC)c2[nH]1	587236456	WMPIXFJUYPTRIQ-BQBZGAKWSA-N	246.270	0.816	0	1	BCAF	
C[C@H](O)[C@H](C)CC[C@H](O)[C@H](O)[C@@H](C)CO	2356465067	ZGFJGRZPUGTTQY-ORMBPQIASA-N	220.309	0.134	0	1	BCAF	
C[C@](O)(CO)[C@H]1Cc2cc(C(=O)O)ccc2O1	2356790254	FJADDADWSOQZDZ-PWSUYJOCSA-N	238.239	0.432	0	1	BCAF	
C/C=C/c1cc2c(c(=O)o1)C(=O)[C@@H](O)[C@@H](C)O2	403585	SDKXGAICTNHFCN-GSELZFMMSA-N	236.223	0.997	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](CSC)CC1=O	13559079	ROVQPIFUAQOYIS-SFYZADRCSA-N	230.333	0.462	0	1	BCAF	
O=C1NC(=O)[C@]2(CCc3cc4c(cc32)OCO4)N1	26493194	VRWLKAXHAFPEHR-GFCCVEGCSA-N	246.222	0.396	0	1	BCAF	
Cc1cn2cc(S(N)(=O)=O)sc2n1	28225817	NMJIXJIJAHRTGA-UHFFFAOYSA-N	217.275	0.352	0	1	BCAF	
CCN1Cc2cc3c(cc2C1)[n+](=O)nc(N)n3O	40379920	VJCHWNKOAMNJSA-UHFFFAOYSA-N	248.266	0.106	0	1	BCAF	
Cc1ccccc1CCn1nc(O)c(=O)[nH]c1=O	143798190	HJYQKYBNZIVPKM-UHFFFAOYSA-N	247.254	0.188	0	1	BCAF	
C[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O)C[C@@H]21	238769156	WMRLNPAAXAUOIO-BGJNVIQHSA-N	200.234	0.070	0	1	BCAF	in-vitro
CNC(=O)[C@@H]1C[C@H]1c1nc2cnncc2[nH]1	587234701	ICOLEQHXCJSHEZ-PHDIDXHHSA-N	217.232	0.202	0	1	BCAF	
COc1cc2nc(COCCN)[nH]c2cn1	587246767	VZNHKQUMMCHRSV-UHFFFAOYSA-N	222.248	0.442	0	1	BCAF	
CC1(C)OC(=O)C(c2nc3cccnc3[nH]2)=C1N	587255262	KUOLJRAVNRNQGJ-UHFFFAOYSA-N	244.254	0.963	0	1	BCAF	
OCCN=c1nc(O)c2c(ccc3n[nH]cc32)[nH]1	1857769290	DONONTOQROPVOB-UHFFFAOYSA-N	245.242	0.038	0	1	BCAF	
CCC1(CC)C(=O)NC(=O)N=C1NCCCO	3158902	FHBBSEFCFQTGFK-UHFFFAOYSA-N	241.291	0.413	0	1	BCAF	biogenic
CCCN1C=CC(C)=C2C(=O)N[C@@H](N)N=C21	27421533	YWSKAQWSPONVPP-NSHDSACASA-N	220.276	0.313	0	1	BCAF	
C[C@@H](CC(C)(C)O)NCCCC[C@H](N)C(=O)O	66157029	DFHXLOGIWRRFER-UWVGGRQHSA-N	246.351	0.708	0	1	BCAF	in-vitro
C[C@@H](O)/C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O	238788654	CTCKPFXFWVNGLG-BLPWEHNPSA-N	244.331	0.586	0	1	BCAF	
NCCOCc1nc2cccc(C(N)=O)c2[nH]1	587245738	DUQBSSPYUGXHDV-UHFFFAOYSA-N	234.259	0.137	0	1	BCAF	
Cc1cncc2nc([C@H](N)C3COC3)[nH]c12	587255530	JSYCUXLETFJTSL-SECBINFHSA-N	218.260	0.913	0	1	BCAF	
OC[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1	587560798	KUAUMWHCKADRTH-ZCFIWIBFSA-N	247.254	0.533	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@H]1O	2356459059	ZZOSPUNVWHXYII-CQZONYGUSA-N	242.271	0.003	0	1	BCAF	
CC=C(C)C(=O)O[C@@H]1CCN2CC[C@@H](CO)[C@@H]12	2356641242	JVBOUYIVPAHNGB-TUAOUCFPSA-N	239.315	0.951	0	1	BCAF	
CCC[C@@H]1O[C@@H]2CCCC(=O)[C@H]2C(=O)[C@H]1O	2356814540	CINUSHZZDRNYMQ-YTWAJWBKSA-N	226.272	0.853	0	1	BCAF	
C[C@@H]1CCC[C@H]2N(C)C=C(C(N)=O)C(=O)N21	6030904	PDYZVPFJLHCRGG-APPZFPTMSA-N	223.276	0.028	0	1	BCAF	
C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@]1=O	13683869	FXAMBWMILDAFOW-QARKVSRYSA-N	203.307	0.574	0	1	BCAF	
COc1ccc2nc(CC3OCCO3)[nH]c2n1	586906954	BOUFSZUIMBQNTC-UHFFFAOYSA-N	235.243	0.882	0	1	BCAF	
C=C(NC(C)=O)c1nc2c(O)ncnc2[nH]1	587202256	CSLJXMBCDUCIFH-UHFFFAOYSA-N	219.204	0.165	0	1	BCAF	
N[C@@]1(c2nc3cccc(O)c3[nH]2)CCOC1	587248524	SBXQDSPLNXRFTD-NSHDSACASA-N	219.244	0.843	0	1	BCAF	
COCc1ccc2c(O)nc(O)nc2n1	587554542	IYNNVKNGWQHOCT-UHFFFAOYSA-N	207.189	0.582	0	1	BCAF	
O=c1[nH]c2nonc2[nH]c1=Nc1ccc(F)cc1	1911585963	FAESVVADASYVAX-UHFFFAOYSA-N	247.189	0.611	0	1	BCAF	
Nc1cc(C[C@H](C(=O)O)c2cnc[nH]2)ccn1	26255358	HYHAXVLPBRMADO-QMMMGPOBSA-N	232.243	0.798	0	1	BCAF	
COc1cc(OC)c2c(c1N)C(=O)O[C@@H]2O	28821243	SWDKNUWRHGICLR-VIFPVBQESA-N	225.200	0.447	0	1	BCAF	
CCCc1nc(C)c2cnn(C)c(=O)n12	29415215	DEYJFGVMSCQYLH-UHFFFAOYSA-N	206.249	0.689	0	1	BCAF	
O=c1cc(CCc2ccc(F)cc2)[nH][nH]c1=O	95590331	VXMITFXRZIEUCJ-UHFFFAOYSA-N	234.230	0.988	0	1	BCAF	
COC1=C(OC)[C@H](O)C([C@@H](C)C(C)=O)=C[C@@H]1O	2356721953	UJZDFPDTYYDIPI-JMOVZRAMSA-N	242.271	0.378	0	1	BCAF	
C=C(O[C@@H]1C=C(C(=O)O)CC[C@@H]1O)C(=O)O	28006666	PHVHDUXTKOMLIZ-JGVFFNPUSA-N	228.200	0.136	0	1	BCAF	
c1ccc([C@@H]2CNCCNCCNCCN2)cc1	29126371	BDGODZSIIUFSSF-AWEZNQCLSA-N	248.374	0.100	0	1	BCAF	
CC(=O)[C@@H](Oc1ccc2c(c1)B(O)OC2)C(C)C	195379761	SAYMIACEMDSMNS-ZDUSSCGKSA-N	248.087	0.897	0	1	BCAF	
CCCCC[C@@H](NCC(=O)O)C(O)=C=O	1561528247	WIJZSYSJSHFAQF-MRVPVSSYSA-N	215.249	0.883	0	1	BCAF	
CN(N[C@H]1CCC(=O)N1)c1ccccc1	1911572597	XELLLUZCMBCAPA-JTQLQIEISA-N	205.261	0.864	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@H](C)[C@H](O)C[C@H](O)[C@@]1(C)CO	2356540094	LSSSDBQTAUBGLM-ZJJIEKDWSA-N	244.331	0.300	0	1	BCAF	
CC(=N)NCC(F)(F)CC[C@H](N)C(=O)O	13559433	JHORPELCGUCENR-LURJTMIESA-N	223.223	0.401	0	1	BCAF	
O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@]41OCCCN12	299811357	LYKRXSOAZPJOIH-ROKMGWLKSA-N	231.295	0.495	0	1	BCAF	
C[C@@H](O)Cc1nc2c(O)nc(S)nc2[nH]1	586893833	WXIJALZRHYHFCM-GSVOUGTGSA-N	226.261	0.271	0	1	BCAF	
CC(=O)N[C@H](C)c1ccc2c(O)nc(O)nc2n1	587369842	PWUFJOBWSBIFTJ-RXMQYKEDSA-N	248.242	0.633	0	1	BCAF	
COCC(=O)Cc1nc2cccc(C(N)=O)c2[nH]1	587562634	AJGCEFWGWBCERI-UHFFFAOYSA-N	247.254	0.420	0	1	BCAF	
NC(=O)c1ccc2nc3c(c(=O)n2c1)CSC3	27561596	LLCSAYPBWVSFBE-UHFFFAOYSA-N	247.279	0.540	0	1	BCAF	
CN(C)c1ccc(NC(=N)NCCO)cc1	169326605	KYGBZQRLZPDFOS-UHFFFAOYSA-N	222.292	0.681	0	1	BCAF	
C[C@H]1C[C@@H]2O[C@H](C)C[C@@H]3N[C@@H](C)C[C@@H](N1)N23	238756094	IXIQTQFOCLLWCP-ZXZMWMBJSA-N	225.336	0.839	0	1	BCAF	
O=C1CCCc2cc3c(O)nc(O)nc3nc2C1	587561176	DYXBREWWZAYSQZ-UHFFFAOYSA-N	245.238	0.884	0	1	BCAF	
C[C@@H](O)CC[C@@H](O)C=CC=CC(=O)O	2356522722	QMMVXQIBLWLVGD-BDAKNGLRSA-N	200.234	0.705	0	1	BCAF	
C1=NC(NCc2ccco2)=C2N=CN3CCN1[C]23	2356852415	JZFICSAPSXCEHT-UHFFFAOYSA-N	242.262	0.729	0	1	BCAF	
O=C1C[C@H](CC(=O)[C@@H]2CCCCC2=O)C(=O)N1	1616389	ZJDBFZOBSJODLA-JGVFFNPUSA-N	237.255	0.368	0	1	BCAF	
O=C(O)c1ccc(C[C@H](O)C(=O)O)c(O)c1	14765973	DVGSVWDDKYECJC-QMMMGPOBSA-N	226.184	0.078	0	1	BCAF	
CC(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12	28565111	ALIXTVBPMHJTAF-UHFFFAOYSA-N	238.272	0.990	0	1	BCAF	
CC(=O)N1CC[C@H](c2ccnc(N(C)C)n2)C1	72187783	WMOJUMMIPACAAI-JTQLQIEISA-N	234.303	0.878	0	1	BCAF	
C/C=C/CCC[C@@H](NCC(=O)O)C(=O)O	1561528233	TXWVUJLZINCLCH-UFUPEUMYSA-N	215.249	0.860	0	1	BCAF	
N[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1	2529305	IFLWVSHRWAIVQF-DOLQZWNJSA-N	235.239	0.513	0	1	BCAF	
C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@]1=O	13683898	FXAMBWMILDAFOW-LWIGBJQBSA-N	203.307	0.574	0	1	BCAF	
COC[C@@H]1CNCCN1c1ccc2[nH]ncc2c1	53298083	XRHNNEJZJBTDKD-LBPRGKRZSA-N	246.314	0.988	0	1	BCAF	
C[C@H]1N[C@H](C(=O)NN)Cc2c1[nH]c1ccccc21	214029006	JBWBBKSDBPQCII-HQJQHLMTSA-N	244.298	0.733	0	1	BCAF	
CCN1C(=O)C=C(c2cccc(CN)c2)C1=O	299866921	WYYRTSOWSTXVCT-UHFFFAOYSA-N	230.267	0.917	0	1	BCAF	
C[C@@H]1OC(=O)c2c(O)ccc(CO)c2[C@@H]1O	2356594720	ZHWRNRQCZZTGIO-XUOSJQGZSA-N	224.212	0.477	0	1	BCAF	
C[C@H](N)COC[C@@H](C)OC[C@@H](C)OC[C@@H](C)N	34475878	WTFAGPBUAGFMQX-IRCOFANPSA-N	248.367	0.508	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@H]1CC[C@H](CO)C1	40584451	XHOHQNKDKDZWHE-IUCAKERBSA-N	247.302	0.817	0	1	BCAF	
CC(NC(=O)[C@H](N)CC(C)C)=C(O)O	69487275	CDMGJDKMMRMFAU-SSDOTTSWSA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
NC1=NC=N[C@@H]2[C@@H]1C=NN2CCc1ccccc1	169350010	OEQDOGWOKIILDM-YPMHNXCESA-N	241.298	0.872	0	1	BCAF	
C[C@H](O)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3	586890404	JCMVQNFYZYEWAC-LURJTMIESA-N	247.254	0.817	0	1	BCAF	
C/C(N)=C/c1ccc2c(O)nc(O)nc2n1	587555817	SSTYPLJWAJLMEI-PLNGDYQASA-N	218.216	0.756	0	1	BCAF	
CC(=O)N1C(=O)NC(=O)[C@]1(C)c1ccco1	1702076	IIVIMVJGBKYBGD-JTQLQIEISA-N	222.200	0.593	0	1	BCAF	
NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2	12620794	ZGTMXUXEOQORGF-YIZRAAEISA-N	211.261	0.841	0	1	BCAF	
NC1=NC[C@@H](Cc2cccc(F)c2)C(N)=N1	13757739	XOJSBWRVAWZFDY-MRVPVSSYSA-N	220.251	0.670	0	1	BCAF	
O=C(O)[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)CN1	71331320	NYCKNPUQIJKUCR-QWRGUYRKSA-N	249.266	0.815	0	1	BCAF	
CN1CCC[C@@H]1c1nc2c(C(N)=O)cncc2[nH]1	95604792	GOSOUIMLPYNXHR-SECBINFHSA-N	245.286	0.824	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(F)cc(F)c2[nH]1	586887085	DNSHJIUJQUSKIK-APPZFPTMSA-N	244.197	0.228	0	1	BCAF	
CC(C)(O)c1ccc2c(O)nc(O)nc2n1	587560690	IMQQJQGHKMXLFL-UHFFFAOYSA-N	221.216	0.663	0	1	BCAF	
CO[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1	587561396	PHWAODMBPUXZAQ-ZETCQYMHSA-N	247.254	0.940	0	1	BCAF	
Oc1cncc([C@@H]2CN3CCC2CC3)n1	13448202	MPWGWNYERKOKFI-SECBINFHSA-N	205.261	0.991	0	1	BCAF	
O=C1c2nc[nH]c2C(=O)N1Cc1ccccn1	40393131	MGVDJMGYBUICPX-UHFFFAOYSA-N	228.211	0.601	0	1	BCAF	
C/C=C\CON1C(=N)N=C(N)NC1(C)C	64256523	KXAYRWLRLANBHP-PLNGDYQASA-N	211.269	0.385	0	1	BCAF	
NC12C[C@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	100296477	GDMMQDDARRYBLP-NKVNRFPTSA-N	219.292	0.680	0	1	BCAF	
CCCN(CCC)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	299807353	XWDNYDMLSMQFJE-RHYQMDGZSA-N	229.320	0.130	0	1	BCAF	
CN1C[C@@H]2CN(C3CCOCC3)CCN2C1=O	2356287328	GXPUFYQOVREDFK-LLVKDONJSA-N	239.319	0.217	0	1	BCAF	
CC[C@@H](O)[C@H](O)c1c(OC)cc(=O)oc1C	2356437748	GNJCYJKKXOQBEI-HQJQHLMTSA-N	228.244	0.761	0	1	BCAF	
CN1CCN2C(=O)N(c3ccccn3)C[C@@H]2C1	2356674071	SYLRPWSYTHOSEI-JTQLQIEISA-N	232.287	0.638	0	1	BCAF	
Cc1c(N(C)C)c(=O)[nH]c(=O)n1-c1ccccc1	3624397	XAMZAUGUBOIFKY-UHFFFAOYSA-N	245.282	0.900	0	1	BCAF	
CCNc1nc(NC(C)C)nc([S@@](C)=O)n1	5853898	LKFFHIOAQPRPCO-INIZCTEOSA-N	243.336	0.861	0	1	BCAF	in-vitro
C[C@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@@H]1O	17378246	FFHPXOJTVQDVMO-VQVTYTSYSA-N	235.247	0.077	0	1	BCAF	
O=C(O)[C@@H](CC[C@@H]1CCNC1)c1c[nH]cn1	26267694	JCLSZUPFUNWOHZ-BDAKNGLRSA-N	223.276	0.968	0	1	BCAF	
NC1=NC(=O)CN1C(=O)OCc1ccccc1	29546303	SCVMCFNJVXZGKM-UHFFFAOYSA-N	233.227	0.480	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H](O)C=C[C@@H](O)CC(=O)O1	2356328156	PTCQELNOCBFIRX-DBIOUOCHSA-N	244.287	0.131	0	1	BCAF	
CCC=CCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356380950	WISRVXNPTCBHAD-YBXAARCKSA-N	246.303	0.187	0	1	BCAF	
COC(=O)c1c(C(=O)NC2CC2)nn(C)c1C	34483426	ATSRSVRYXDHLLQ-UHFFFAOYSA-N	237.259	0.407	0	1	BCAF	
CCC[C@H]1OC(=O)CC[C@@H](O)C=C[C@H](O)[C@@H]1O	253664348	BFIDNRPVSXOGQW-GUDRVLHUSA-N	244.287	0.131	0	1	BCAF	
COc1cc2nc(C[C@@H](C)O)[nH]c2cn1	586887903	AOMAVZOJSCVPMD-ZCFIWIBFSA-N	207.233	0.890	0	1	BCAF	
Nc1ncc(-c2nc3cccnc3[nH]2)c(O)n1	587253959	UEBQENYVXBNCRP-UHFFFAOYSA-N	228.215	0.703	0	1	BCAF	
O=C(O)[C@H]1CCc2nc3nc(O)nc(O)c3cc21	587560153	CRHMCYIXHPMFEG-BYPYZUCNSA-N	247.210	0.550	0	1	BCAF	
CCC[C@@H]1C[C@H](O)C(=O)C[C@H](O)CCC(=O)O1	2356720697	GTJXRQBMYCQFDB-KKZNHRDASA-N	244.287	0.563	0	1	BCAF	
O=C1[C@H](O)Oc2cc([N+](=O)[O-])ccc2N1O	34406050	MEZJTHMCTIOSQT-MRVPVSSYSA-N	226.144	0.028	0	1	BCAF	
O=C([C@H]1C[C@H]1F)N1C[C@@H]2CNC[C@@H](C2)C1	96273333	FAEVMLINNNVLLK-QCLAVDOMSA-N	212.268	0.412	0	1	BCAF	
O=C1[C@H]2C[C@@H]3C=C[C@@]2(O3)[C@@H]2OCCCN12	102431976	CCYRUHJYRXIXPO-OEIWMXHLSA-N	207.229	0.289	0	1	BCAF	
CC(C)(C)C(=O)N[C@@H](CCCC(=O)O)C(=O)O	170312325	JWWASCCJVQZJTI-ZETCQYMHSA-N	245.275	0.857	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(F)cc2[nH]1	586887923	GXAQKNRRTJHNBJ-IUCAKERBSA-N	226.207	0.089	0	1	BCAF	
CCOC(=O)c1nnc(N)nc1C(F)(F)F	1772581125	JYPPVOSMEUAYLU-UHFFFAOYSA-N	236.153	0.649	0	1	BCAF	
CC1CCC([C@@](O)(CO)C(=O)O)CC1	2356397616	GNVDNGIFOJAXNN-KTOWXAHTSA-N	202.250	0.621	0	1	BCAF	
CCCO[P@@](=O)(O)OP(=O)(O)O	12500996	JCWMAIAFQQTSAX-UHFFFAOYSA-N	220.054	0.623	0	1	BCAF	in-vivo
COc1cccc2c3c([nH]c12)C(=O)NC(=O)C3=O	13383335	VELKHFGMMALQQU-UHFFFAOYSA-N	244.206	0.629	0	1	BCAF	
O=c1[nH][nH]c(=O)c2c(=O)c3sccc3[nH]c12	13493864	RGYZJVTVTALEJJ-UHFFFAOYSA-N	235.224	0.119	0	1	BCAF	
O=C1CC[C@@]2(CO[C@@]3(CCC(=O)O3)CO2)O1	18084830	QMZLOTGXGVKFKV-AOOOYVTPSA-N	228.200	0.100	0	1	BCAF	
CC(C)(O)[C@@](O)(Cn1cncn1)c1ccccc1	26010314	LFBOIMWHYNZQRM-CYBMUJFWSA-N	247.298	0.937	0	1	BCAF	
ClC1=CN2CCN=C2C(N2CCNCC2)=N1	27190625	BIOSQXFYKXUAST-UHFFFAOYSA-N	239.710	0.056	0	1	BCAF	
C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1	40430262	YVKBOZCWSWAIOC-GFCCVEGCSA-N	230.271	0.870	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccoc2)N2CCC[C@@H]12	96939103	UYKYBOUWWBCWCM-IUCAKERBSA-N	220.228	0.442	0	1	BCAF	
O=C(Cc1ccccc1)Nc1nonc1CO	169323241	GXRLMWYFHNZNKR-UHFFFAOYSA-N	233.227	0.743	0	1	BCAF	
COCCOCN1C=CN(C)/C1=C\N=O	209127171	JYNAYMUAFBXBOA-VQHVLOKHSA-N	213.237	0.891	0	1	BCAF	
Nc1ccnc2[nH]c([C@@]3(N)CCOC3)nc12	587248188	HNKVIKPMWQFOGH-SNVBAGLBSA-N	219.248	0.114	0	1	BCAF	
O=C(O)[C@@]1(O)CCCC[C@@]1(Cl)C(=O)O	2356632213	HQSXBKZUMWMOMT-SFYZADRCSA-N	222.624	0.438	0	1	BCAF	
N=C(N)c1ccnc(-c2cc(C(=N)N)ccn2)c1	11921	WWBZFGAIRFFISN-UHFFFAOYSA-N	240.270	0.712	0	1	BCAF	
CC(=O)OCc1nnn2c1[C@@H](OC(C)=O)CC2	5664355	KVLUVSJVKPRQIV-VIFPVBQESA-N	239.231	0.349	0	1	BCAF	
CCOC(=O)CCS[C@H]1CCC(=O)N1	27556549	XJYDYKCSCCQTBM-QMMMGPOBSA-N	217.290	0.909	0	1	BCAF	
CNC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	29554689	GIYUEBOTOXYJAD-GFCCVEGCSA-N	249.314	0.027	0	1	BCAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H]2[C@H](C)O	40379284	GRSVIXWYIHCOGF-RRAGMBSWSA-N	224.212	0.999	0	1	BCAF	
C[C@H](CNC[C@@H](C)O[N+](=O)[O-])CO[N+](=O)[O-]	45498370	QFGCXMYREPTWNE-RNFRBKRXSA-N	237.212	0.017	0	1	BCAF	
Oc1cc(N2C[C@H]3C[C@@H]2CN3)cnc1Cl	52634798	ATZCFKPMQXDUNL-RNFRBKRXSA-N	225.679	0.991	0	1	BCAF	
C=C1N=C2N=CNN2C(C)=C1CC(=O)O	958006947	ZWNYNHFQLVXZDU-UHFFFAOYSA-N	206.205	0.467	0	1	BCAF	
COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1CC(=O)C[C@H]2C	2356316234	OBKKJIQNSYTIOB-RMFKLUOESA-N	240.255	0.623	0	1	BCAF	
COc1cccc(C=O)c1OP(=O)(O)O	12503432	CGEZBCISRKFHLZ-UHFFFAOYSA-N	232.128	0.979	0	1	BCAF	in-vivo
C[C@H]1Cc2[nH]c(=O)c(=O)cc(O)c2C[C@@H]1C	13605947	OMKQPWYZQMJAGE-BQBZGAKWSA-N	221.256	0.812	0	1	BCAF	
COC[C@@H]1CN(c2ccccc2)NC1=O	13821576	FTUMALFXPIWCTM-VIFPVBQESA-N	206.245	0.800	0	1	BCAF	
CN1CCC=C(c2nsnc2OCCO)C1	29132052	WHAQMRQEGQYTPV-UHFFFAOYSA-N	241.316	0.628	0	1	BCAF	
CC=CC=C1C=C[C@@H]2NCC[C@H](O)[C@@]12O	2356786452	ARZACIBPCRSMMK-SDDRHHMPSA-N	207.273	0.513	0	1	BCAF	
Nc1nc(O)c2ccn([C@@H]3C=C[C@@H](CO)C3)c2n1	17214866	GZBVBVJXVXIGST-HTQZYQBOSA-N	246.270	0.829	0	1	BCAF	
NS(=O)(=O)c1cc2cc3c(cc2[nH]1)OCO3	27853115	DZNHFNWDWYBKBL-UHFFFAOYSA-N	240.240	0.544	0	1	BCAF	
C[C@@H]1OC2(CCN(C)CC2)[C@@H]2OCCO[C@@H]12	29340862	FROBDHKDEHWHJI-GARJFASQSA-N	227.304	0.654	0	1	BCAF	
COc1cncc2nc([C@H](N)C3COC3)[nH]c12	587255752	PYJMTWKVJFHOSK-SECBINFHSA-N	234.259	0.613	0	1	BCAF	
COCCOCN1C=CN(C)C1=CN=O	1857535712	JYNAYMUAFBXBOA-UHFFFAOYSA-N	213.237	0.891	0	1	BCAF	
COC(=O)[C@H](C(C)C)[N@]1C[C@@H]1C(=O)OC	1857546863	BCTWIURBSTWDKB-VHSKPIJISA-N	215.249	0.041	0	1	BCAF	
CC=CC=C1C=C[C@@H]2NCC[C@H](O)[C@]12O	2356786453	ARZACIBPCRSMMK-SRVKXCTJSA-N	207.273	0.513	0	1	BCAF	
C[C@H]1C(=O)Cc2cc3c(O)nc(O)nc3nc21	587561247	GKBSWBQNBQMHFT-BYPYZUCNSA-N	231.211	0.665	0	1	BCAF	
N[C@H](CNCCc1ccccc1)P(=O)(O)O	653874486	DRHNMARMYWMTKK-JTQLQIEISA-N	244.231	0.281	0	1	BCAF	
CC=C1C(=O)O[C@H]2C[C@H]1C(C(=O)OC)=CO2	2356421618	OZAAZKVZLIUCSD-APPZFPTMSA-N	224.212	0.909	0	1	BCAF	
C[C@H]1C[C@H]2N[C@@H](C)C[C@H]3N[C@@H](C)C[C@@H](N1)N32	19319688	MZEWYVRDJISVSS-ZNSCXOEOSA-N	224.352	0.412	0	1	BCAF	
Nc1ncnc2c1ncn2[C@H]1CCC[C@@H]1CO	26156067	SKHQGPMILDEHMB-SFYZADRCSA-N	233.275	0.742	0	1	BCAF	
O=C(O)C1=C[C@H](C(C(=O)O)C(=O)O)CCC1	29223291	PJXWMTXYURMHJD-RXMQYKEDSA-N	228.200	0.583	0	1	BCAF	
CN1CCN(c2ccccc2)[C@@H](C2=NCCN2)C1	29392092	VVASLRLWCLWNCC-CYBMUJFWSA-N	244.342	0.809	0	1	BCAF	
C[C@@H](C[N+]1=C[CH-]N(C)/C1=C\N=O)N(C)C	64281184	AJTJFQZNQCFBRH-HZAKCSEPSA-N	210.281	0.692	0	1	BCAF	
CC[C@H](C[PH](O)(O)C(C)=N)C(=O)O	81924866	CXMKTLBDHJBNSF-ZCFIWIBFSA-N	209.182	0.659	0	1	BCAF	
N[C@H](C(=O)O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	100871033	WNZRZDOZYWFTOC-ABXGFROZSA-N	225.244	0.311	0	1	BCAF	
C/C=C1\C(=O)O[C@H]2C[C@@H]1C(C(=O)OC)=CO2	145108064	OZAAZKVZLIUCSD-NKUNFKNKSA-N	224.212	0.909	0	1	BCAF	
Nc1cccc(-c2nnn(CCC(=O)O)n2)c1	169318037	KDDGILYMWREMHO-UHFFFAOYSA-N	233.231	0.397	0	1	BCAF	
CCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	204279288	DZOWZIPXYRXFPS-UHFFFAOYSA-N	240.259	0.800	0	1	BCAF	
CC(C)CN1CCN(C)C[C@H]1C1=NCCN1	253634009	MGDJCMYVTJLDJQ-NSHDSACASA-N	224.352	0.260	0	1	BCAF	
CCOC(=O)c1nn(Cc2ccccc2)[nH]c1=O	653798494	ZZUBTRFPVLJBAT-UHFFFAOYSA-N	247.254	0.796	0	1	BCAF	
C=C1C=C(C)N2NC(CC(=O)O)=NC2=N1	958004564	YAWFNMOJQNMPRU-UHFFFAOYSA-N	206.205	0.467	0	1	BCAF	
CC1=NNC(=O)[C@H](n2nnc3ccccc32)C1	1857634833	QUCHTWCEDKQMRW-SNVBAGLBSA-N	229.243	0.868	0	1	BCAF	
C[C@H]1OC[C@@H](C(=O)CCC(=O)O)C1=O	2356308680	OEOUITPKFZUTEX-RITPCOANSA-N	200.190	0.024	0	1	BCAF	
CC[C@]1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O	26169792	XIXLNDFPQZJDDN-GFCCVEGCSA-N	234.255	0.404	0	1	BCAF	
COC1=C(OC)[C@H]([C@@H]2COC(C)(C)O2)OC1=O	29463313	WYLJAFOQULODLP-BQBZGAKWSA-N	244.243	0.568	0	1	BCAF	
CCO/C(O)=C(\C(C)=N)[C@@H]1CC(=O)NC1=O	103055749	FVDPRFBYEPTAKA-BTKBHZEFSA-N	226.232	0.495	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1COC[C@H]1C	103291950	RTLFKTIEKKMTAV-QPTPAPJBSA-N	215.253	0.154	0	1	BCAF	
Nn1c(=S)[nH]c2ccc(F)cc2c1=O	207151126	QZGJZKXUCAOZAA-UHFFFAOYSA-N	211.221	0.912	0	1	BCAF	
N[C@@H](c1nc2ccc(CCO)cc2[nH]1)C1COC1	587255868	RJFVQKBFLQUWKG-GFCCVEGCSA-N	247.298	0.744	0	1	BCAF	
CC=Cc1cc2c(c(=O)o1)[C@H](O)[C@@H](O)[C@@H](C)O2	2356517720	RMDHRYWEFJLSJF-DADVEIPYSA-N	238.239	0.848	0	1	BCAF	
CC[C@@H]1C(=O)N2CCSC2=[N+](CC)C1=O	28265205	QKCLCYKGVSPHKN-ZETCQYMHSA-N	227.309	0.517	0	1	BCAF	
CC[C@H]1C(=O)N(CC)[C@H]2SC=NN2C1=O	28767596	ATWIUZYTABTZBN-IMTBSYHQSA-N	227.289	0.677	0	1	BCAF	
CC[C@H](CO)N1C(=O)N[C@@]2(CC2(C)C)C1=O	40900865	ATEUZLHKEOQZKB-HQJQHLMTSA-N	226.276	0.478	0	1	BCAF	
CN1CCNC[C@H](Cc2ccccn2)C1=O	72187509	BNIAFWGGLMXYOJ-JTQLQIEISA-N	219.288	0.302	0	1	BCAF	
CC=C[C@@H]1O[C@H]([C@H](C)O)C(C(=O)OC)=C[C@@H]1O	2356843529	NMTOFKIWJCYAER-DMLMCSCLSA-N	242.271	0.171	0	1	BCAF	
CCSc1n/c(=C\c2ccco2)c2nnnn12	5847730	IUIOFMGSZAWCEO-VURMDHGXSA-N	247.283	0.772	0	1	BCAF	
Cc1ccc(C[C@H]2CN=C(N)N=C2N)cc1	13757812	VFZAHIZMEQZSOQ-JTQLQIEISA-N	216.288	0.839	0	1	BCAF	
C=CC[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1	114096753	XVTZQJRVBKEYAB-IUCAKERBSA-N	210.277	0.675	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2ccnc(N)c2[nH]1	587124837	PHBDDOYGELWSEK-INEUFUBQSA-N	209.228	0.898	0	1	BCAF	
CC[C@H](O)C/C=C/CC(=O)NCC(=O)O	1561528257	YJAKETZIMWSAQN-RTMURIBGSA-N	215.249	0.295	0	1	BCAF	
O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O	2047295	AHWMERGBWWROMM-UHFFFAOYSA-N	248.194	0.889	0	1	BCAF	in-vivo
C[C@@H]1CSC(=O)[C@@H]2CSCN2C1=O	27886739	ORZHASRWVCKXBQ-RITPCOANSA-N	217.315	0.797	0	1	BCAF	
CCCCCCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323498	NBKWLHXOEANVKP-SJHCENCUSA-N	245.363	0.647	0	1	BCAF	
NC[C@H](O)c1cccc(OCCC(=O)O)c1O	299853901	RQRQDBIDTKEZAW-QMMMGPOBSA-N	241.243	0.238	0	1	BCAF	
CS(=O)(=O)/C=C\c1nc2ccnc(O)c2[nH]1	586927096	SQPUMAGIEXXXSG-HYXAFXHYSA-N	239.256	0.679	0	1	BCAF	
Cn1cc(-c2ccc(C(=N)NO)cc2)[n+](C)c1	387340	LGVXSQCHOSEREG-UHFFFAOYSA-N	231.279	0.821	0	1	BCAF	aggregator
CCCCC(O)(P(=O)(O)O)P(=O)(O)O	5972950	QGLGFSYSGKZIMF-UHFFFAOYSA-N	248.108	0.178	0	1	BCAF	
Nc1ccc2c(=O)n3[nH]c(C(=O)O)cc3nc2c1	169692164	XZEIPQNJZQSWBR-UHFFFAOYSA-N	244.210	0.456	0	1	BCAF	
Cc1cc(C)n(-c2nc(O)cc(=O)[nH]2)n1	15990000	MFVARYZQJVVKBQ-UHFFFAOYSA-N	206.205	0.278	0	3	BCAF	
COc1cc([C@@H](O)C(CO)CO)ccc1O	45286664	SKRUGJGVXQATKU-LLVKDONJSA-N	228.244	0.035	0	1	BCAF	
O=c1cc(N[C@@H]2CC=CC=C2Cl)[nH]c(=O)[nH]1	49073358	NDECNOBEVZZQOH-SSDOTTSWSA-N	239.662	0.926	0	1	BCAF	
N[C@@](Cc1ccccc1)(Cc1cnc[nH]1)C(=O)O	218135734	RTJUSSNFHQVIHQ-ZDUSSCGKSA-N	245.282	0.977	0	1	BCAF	
CCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	253683372	GFQKBOCHLORJPB-RHYQMDGZSA-N	229.320	0.177	0	1	BCAF	
CCOC(=O)C1=C[C@H](C(C)=O)C(=O)N(C)C1=N	957689756	WLSQGJCTMZUOCZ-SSDOTTSWSA-N	238.243	0.130	0	1	BCAF	
CC(=O)Nc1noc([C@@H]2CN3CCC2CC3)n1	3788771	QYOOVWQHMHAUID-SECBINFHSA-N	236.275	0.837	0	1	BCAF	
CC[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	8300740	KQAKSNMAERXYBA-GARJFASQSA-N	246.376	0.656	0	1	BCAF	biogenic
C[C@H]1C[C@@]2(O)c3nonc3CC[C@H]2N1O	13116484	PBAFDZIDMOFPGN-KWPFTWCOSA-N	211.221	0.055	0	1	BCAF	
COC(=O)Cc1ccc(CC(=O)OC)o1	15219930	NGPMJNXSTRHDBA-UHFFFAOYSA-N	212.201	0.711	0	1	BCAF	
CCc1nc(C(=O)OCCN)cs1	82074881	FJPBILSZLKPANE-UHFFFAOYSA-N	200.263	0.821	0	1	BCAF	
Nc1nnc(-c2cnc3ccccn3c2=O)o1	103186645	OIODQTKVJAKVHT-UHFFFAOYSA-N	229.199	0.327	0	1	BCAF	
NC(=O)c1c(N)oc2ccc(F)cc2c1=O	103194596	FGJFMEHJQPCJMD-UHFFFAOYSA-N	222.175	0.613	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2cccc(Cl)c2[nH]1	586886378	FLFMVCZNMFPEEA-APPZFPTMSA-N	242.662	0.603	0	1	BCAF	
C=CC=C[C@@H]1OC[C@H]([C@H](O)[C@@H](O)C=CC)[C@@H]1O	2356350054	TZSUTYGFBYSHBU-MOLYVOAJSA-N	240.299	0.402	0	1	BCAF	
C[C@H](O)C[C@H](O)CC[C@@H]1OC(=O)[C@@H]1C	2356400758	JJZVXCYJOAIQSX-KDXUFGMBSA-N	202.250	0.460	0	1	BCAF	
CC1(C)O[C@@H]2[C@@H](O)CN3CCS[C@H]3[C@@H]2O1	5923134	YMPIJENZXNREPV-KDXUFGMBSA-N	231.317	0.256	0	1	BCAF	
CC1(C)N=C(N)N=C(N)N1c1ccccc1O	28247996	MCBTUUFBOPOYDC-UHFFFAOYSA-N	233.275	0.578	0	1	BCAF	
CC(C)[C@@H](N)C(=O)NC(CCCCN)=C(O)O	100388839	VFOAJYFWBPRYJC-SECBINFHSA-N	245.323	0.500	0	1	BCAF	endogenous,in-vitro
N[C@@H](Cc1ccccc1)[C@H](O)P(=O)(O)O	103194156	IPVUODADXZPVCG-DTWKUNHWSA-N	231.188	0.053	0	1	BCAF	
CON1C(=O)[C@@H]2CC#CC=CC#C[C@H](C)[C@H]21	299809183	HREFJDPJJRALIB-QJPTWQEYSA-N	215.252	0.978	0	1	BCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(F)c(F)cc2[nH]1	586887591	FZJXKPBEZASTET-DTWKUNHWSA-N	244.197	0.228	0	1	BCAF	
COc1cc2nc([C@]3(N)CCOC3)[nH]c2cn1	587248128	DUSYHYBNRQWHBW-NSHDSACASA-N	234.259	0.541	0	1	BCAF	
O=C1C[C@@H]2C[C@H]1c1cc3c(O)nc(O)nc3nc12	587560913	BLVPZKIOJPMMFU-WHFBIAKZSA-N	243.222	0.980	0	1	BCAF	
Cc1cc2c(cc1F)[C@@](C)([C@H](N)NO)NCC2	962374533	LCGRLAWCTWAVKX-NEPJUHHUSA-N	239.294	0.759	0	1	BCAF	
COc1cc(=O)oc(CO)c1[C@H](C)O	1857558673	WYEQGMZAUXGEPR-YFKPBYRVSA-N	200.190	0.194	0	1	BCAF	
CC(=O)OC[C@H](C)[C@H]1CN(C(C)=O)C1=O	26375620	TWPALAPCKZMGFE-IMTBSYHQSA-N	213.233	0.191	0	1	BCAF	
C[C@@H](O)n1cnc2c(S)nc(F)nc21	27652006	NIIPXDPDNFCAQH-GSVOUGTGSA-N	214.225	0.765	0	1	BCAF	
CC1(C)OC[C@]2(OC[C@@H](O)C=C2O)O1	238763658	VKPMGKZSBZUATP-RCOVLWMOSA-N	202.206	0.299	0	1	BCAF	
COc1cncc2nc(COCCN)[nH]c12	587245687	CUAQDPYQVQWJRY-UHFFFAOYSA-N	222.248	0.442	0	1	BCAF	
COCC1=CC(=O)N2CC[C@H](OC)[C@@]12OC	2356421875	XYBQMIIKSZQHMT-ONGXEEELSA-N	227.260	0.163	0	1	BCAF	
CN1C[C@H](N)C[C@H]1c1nc(-c2cccnc2)no1	2356837038	LGDRUAKDYUZVPM-ZJUUUORDSA-N	245.286	0.836	0	1	BCAF	
CN1CCCC[C@H](NC(=O)c2ccccn2)C1=O	199262059	YFBIYTAWXWKSRX-NSHDSACASA-N	247.298	0.822	0	3	BCAF	
CC(=O)NC[C@@H]1CN(c2cccc(N)c2)C(=O)O1	11524882	WLAWSKMWTREJMA-LLVKDONJSA-N	249.270	0.730	0	1	BCAF	
CC1=C[C@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1	101457855	WONHXFFEUTVEGY-PEFMBERDSA-N	234.255	0.158	0	1	BCAF	
C[C@H](O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2	140978503	KENVUEOHDFOVNA-UFQMABFXSA-N	240.299	0.813	0	1	BCAF	
NC(=O)c1ccc(F)cc1OCC(=O)O	230838520	PCNZVPHJJYWUKQ-UHFFFAOYSA-N	213.164	0.388	0	1	BCAF	in-vitro
Nc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cc1N	587247260	XFONMLSHVNAFHT-WDSKDSINSA-N	217.276	0.932	0	1	BCAF	
NC1=Cc2nc3nc(O)nc(O)c3cc2CC1	587552615	AJBFXXAVMUJROQ-UHFFFAOYSA-N	230.227	0.682	0	1	BCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(F)cc2[nH]1	586887104	HEBIDFQIFMLYAY-JGVFFNPUSA-N	240.190	0.181	0	1	BCAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CNC1)O2	587402323	XHWZJWCOVCOIBN-UHFFFAOYSA-N	218.256	0.884	0	1	BCAF	
CC(C)NC1CN(c2cc[nH]c(=N)n2)C1	1857574659	RKHVZSUHMGLPIO-UHFFFAOYSA-N	207.281	0.076	0	1	BCAF	
C[C@H](O)n1cnc2c(S)nc(F)nc21	27652010	NIIPXDPDNFCAQH-VKHMYHEASA-N	214.225	0.765	0	1	BCAF	
COc1cccc2c1C(=O)N1CCNC[C@H]1C2	96908039	SMHSRODEABPMTJ-SNVBAGLBSA-N	232.283	0.665	0	1	BCAF	
COc1ccc2c3ncn(N)c(O)c-3nc2c1	101641883	OWUDIYGCDFKCBN-UHFFFAOYSA-N	230.227	0.964	0	1	BCAF	
C[C@H](N)COCCO[C@H](C)COC[C@H](C)N	263614690	RDSVPKGMYHANML-GARJFASQSA-N	234.340	0.119	0	1	BCAF	in-vitro
Oc1ncnc2[nH]c(C[C@@H]3COCCO3)nc12	586910981	UOLUVGKFOWELGW-ZCFIWIBFSA-N	236.231	0.016	0	1	BCAF	
CN(C)C(=O)Cc1nc2cccc(C(N)=O)c2[nH]1	587198100	YKRLBEVCPWWFRC-UHFFFAOYSA-N	246.270	0.293	0	1	BCAF	
CN1C[C@@H]2C[C@@H](O)[C@H]1CN2Cc1ccccc1	653886015	WYLWIGGYRROFHU-BFHYXJOUSA-N	232.327	0.936	0	1	BCAF	
Cc1ccc(-c2nnc(CNC(=O)CN)o2)cc1	1772588322	DMQSLXSJWPEUEQ-UHFFFAOYSA-N	246.270	0.620	0	1	BCAF	
O=C(c1ccc(NO)cc1)N1CCOCC1	1857543111	IOBQVSDXOMJAJQ-UHFFFAOYSA-N	222.244	0.960	0	1	BCAF	
CC(=O)N[C@@H]1COc2cc3c(cc2C1)OCCO3	13781835	SRFXVRNFHNICRI-JTQLQIEISA-N	249.266	0.897	0	1	BCAF	
CC(=O)c1ccc2c(c1)C[C@@H]([C@@](C)(O)CO)O2	14587612	ZKFODOHWZZQYEH-STQMWFEESA-N	236.267	0.936	0	1	BCAF	
CN1C(=O)[C@H]2[C@@H](c3ccncc3N2C)N(C)C1=O	29135684	REAWCTOZHAQDRA-NXEZZACHSA-N	246.270	0.465	0	1	BCAF	
CC1(C)O[C@H]2[C@@H](O)CN3CCS[C@H]3[C@@H]2O1	73417347	YMPIJENZXNREPV-MAUMQABQSA-N	231.317	0.256	0	1	BCAF	
CCCCCCN[C@@H]1C[C@@H]2CO[C@@H]([C@H]1O)[C@@H]2O	103031087	BJJOOOFSTBHNIL-NJMOYASZSA-N	243.347	0.665	0	1	BCAF	
CC(C)=CCC[C@H](C(=O)O)[C@H]1CN=C(N)N1	198437036	WVCALCYXKSQZFA-DTWKUNHWSA-N	225.292	0.720	0	1	BCAF	
Cc1cc(C)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1	586887002	DAWRUNBAUBSUDQ-KOLCDFICSA-N	236.271	0.566	0	1	BCAF	
c1nncc2[nH]c(C[C@H]3COCCO3)nc12	586909971	KXZHCKRNQJEPAS-ZETCQYMHSA-N	220.232	0.311	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cncnc2[nH]1	587236396	WADQAUQGKMLXEH-NTSWFWBYSA-N	217.232	0.202	0	1	BCAF	
Cc1[nH]c2cc(F)ccc2c1C[C@H](N)C(N)=O	587635798	MZUZWDRLUVRDJV-JTQLQIEISA-N	235.262	0.971	0	1	BCAF	
CC=CCON1C(=N)NC(=N)NC1(C)C	1857588347	KXAYRWLRLANBHP-UHFFFAOYSA-N	211.269	0.595	0	1	BCAF	
O=S1N=C(N2CCNCC2)c2ccccc21	13650153	MOBIZCKXBZKGFC-UHFFFAOYSA-N	235.312	0.375	0	1	BCAF	
O=c1[nH]c2ccc(-n3ccnc3)nc2nc1O	28763099	ONBNRNAPWUOESH-UHFFFAOYSA-N	229.199	0.209	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](c2ccco2)CC1=O	34027961	IKTSRKOWAPDXDL-BDAKNGLRSA-N	236.271	0.859	0	1	BCAF	
C[C@@H]1[C@@H]2c3n[nH]c(-c4nnn[nH]4)c3C[C@H]12	49089310	SOPWSSMPKDHAFO-RPDRRWSUSA-N	202.221	0.495	0	1	BCAF	
Cc1cc(-c2nnc3ncccn23)[nH]n1	82060381	PTWKOYZDUXYWOE-UHFFFAOYSA-N	200.205	0.823	0	1	BCAF	
CC1=C[C@@]2(C)O[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1	169350868	WONHXFFEUTVEGY-PHGLEFOZSA-N	234.255	0.158	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@H](O)CC3	587561767	VRDWDOKLVSDWKQ-ZCFIWIBFSA-N	219.200	0.416	0	1	BCAF	
N[C@@H](CS(=O)(=O)c1cccs1)N=O	957908092	LJDXLZIVCMBACB-RXMQYKEDSA-N	220.275	0.573	0	1	BCAF	
NC[C@H]1C=C(c2ccc3c(c2)CCO3)NO1	958575131	UHHJWSQDDTWSGV-SNVBAGLBSA-N	218.256	0.825	0	1	BCAF	
O=C1CC2(CCNCC2)C(=O)N1N1CCCC1	1641822	GJOJOYHOPZRSLE-UHFFFAOYSA-N	237.303	0.126	0	1	BCAF	
CC(C)CC[C@](N)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O	27102454	VHGGHOFIGCZQTI-VAOFZXAKSA-N	229.276	0.925	0	1	BCAF	
CN(N)C[C@H](O)c1ccc2c(c1)OCCO2	64479777	FOEZTHRTTURWLX-VIFPVBQESA-N	224.260	0.297	0	1	BCAF	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2C1	105338047	REFMTLIXGKZVDF-HXLXBVJFSA-N	237.255	0.491	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1	586887590	FZJXKPBEZASTET-BDAKNGLRSA-N	244.197	0.228	0	1	BCAF	
CCNC(=S)Nc1cc(-n2cncn2)ncn1	1772581588	RWCHLXLGKLGTND-UHFFFAOYSA-N	249.303	0.364	0	1	BCAF	
O=C(O)CCC=C[C@@H]1OC(=O)[C@@H]2CC[C@H](O)[C@H]12	2356377800	MBJGXBXSSPCMDR-UYAYMFIHSA-N	240.255	0.720	0	1	BCAF	
CC(=O)OCCCC(=O)CCOC(C)=O	2356722451	HJFQRIQFIKSCOI-UHFFFAOYSA-N	216.233	0.852	0	1	BCAF	
CC=C[C@@H]1O[C@H]([C@@H](C)O)C(C(=O)OC)=C[C@@H]1O	2356843530	NMTOFKIWJCYAER-GRLWKWRFSA-N	242.271	0.171	0	1	BCAF	
COC[C@H]1CCC[C@@H]1OS(N)(=O)=O	12473138	BTSJTIFVRAJBJV-RQJHMYQMSA-N	209.267	0.022	0	3	BCAF	
O=C1[C@H]2C[C@H]3C=C[C@@]2(O3)[C@@H]2OCCCN12	36386576	CCYRUHJYRXIXPO-HZQMYPQZSA-N	207.229	0.289	0	3	BCAF	
O=C(O)c1nc(-c2cccc(O)c2)[nH]c(=O)c1O	3583713	IUNIIGJVJCSRMN-UHFFFAOYSA-N	248.194	0.546	0	1	BCAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O)cc21	13460042	BSACCBRVBZORKX-SNVBAGLBSA-N	223.184	0.007	0	1	BCAF	endogenous,in-man
C[C@H]1CCC[C@@H](O)/C=C/[C@H](O)/C=C\C(=O)O1	169290501	HUZUQWCSNJQLCI-CBQUGBRYSA-N	226.272	0.936	0	1	BCAF	
CC(=O)CC[C@H](C)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O	2356734373	KDIFLHQRDPSWHT-RNWYCLNJSA-N	246.303	0.617	0	1	BCAF	
CC(=O)O[C@]12CCC[C@H]1[C@]1(O)[C@H](O)CCC[C@@H]21	5712171	GKYOQJWWFQBXEP-QWQWKMKNSA-N	240.299	0.994	0	1	BCAF	
CC(CCCO)(COC(=N)O)COC(=N)O	473235331	YBVFLXCJNNIRES-UHFFFAOYSA-N	234.252	0.784	0	1	BCAF	
COc1nccc2nc(C3(O)CCOCC3)[nH]c12	586912303	BUIJGJPTFIVXMB-UHFFFAOYSA-N	249.270	0.965	0	1	BCAF	
COC(=O)c1ccnc2[nH]c([C@H]3CC[C@@H]3N)nc12	587246126	DFJYOFIKBXGOSD-XPUUQOCRSA-N	246.270	0.949	0	1	BCAF	
Nc1ccc(Cc2nc3ncc[nH]c-3n2)cn1	587254565	NHOGHRODVSBYCP-UHFFFAOYSA-N	226.243	0.873	0	1	BCAF	
N[C@@H](c1nc2cccc(O)c2[nH]1)C1COC1	587255890	SQPDGCVAIAHIJK-SECBINFHSA-N	219.244	0.915	0	1	BCAF	
CCS(=O)(=O)CCN1C=CN(C)C1=CN=O	1857561625	DVNAWOTWGXXNEM-UHFFFAOYSA-N	245.304	0.705	0	1	BCAF	
C[C@]1(O)C[C@H]2C[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O	263591131	DCZRSTLRLDUBSX-LJBZBAAHSA-N	214.217	0.179	0	3	BCAF	
O=C(CCP(=O)(O)O)Nc1ccccn1	96907998	JAGQDRZASHYROX-UHFFFAOYSA-N	230.160	0.588	0	1	BCAF	
C[C@@H]1OC[C@@H]2[C@H](C[C@H]3C(=O)C[C@H]2N3C)[C@@H]1CO	2356469976	JXWVFTVEPDABMO-OJEYFTNHSA-N	239.315	0.292	0	1	BCAF	
COC(=O)C[C@@]1(OC)OC(=O)C(C)=C1C	2356794744	LJCCXBHKRHAZGR-SNVBAGLBSA-N	214.217	0.785	0	1	BCAF	
O=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O	13863427	NQMLWHIMTXGXOC-YUMQZZPRSA-N	235.195	0.370	0	1	BCAF	
OC[C@H]1O[C@@H](n2cnc3cnccc32)C[C@@H]1O	29219546	ICRFUVHKFMKEIV-HBNTYKKESA-N	235.243	0.072	0	1	BCAF	
COC1=C(OC)[C@H]([C@H]2COC(C)(C)O2)OC1=O	29463321	WYLJAFOQULODLP-RQJHMYQMSA-N	244.243	0.568	0	1	BCAF	
CCOc1nonc1-c1nonc1OCC	82053282	DVJYARJXGWUZAS-UHFFFAOYSA-N	226.192	0.917	0	1	BCAF	
CC(C)(C)NC[C@H](O)COc1ncns1	169342368	UVZLDUJLNXPYJK-ZETCQYMHSA-N	231.321	0.666	0	1	BCAF	
N=C(NCCC[C@H](N)C(=O)O)c1ccccc1	261120013	JKCJUPOKVADFSE-JTQLQIEISA-N	235.287	0.794	0	1	BCAF	
C[C@@H]1C[C@@H](O)N(C[C@H]2CCCO2)C(=S)N1	299846370	MABCWCGKKBSCQC-IWSPIJDZSA-N	230.333	0.453	0	1	BCAF	
Cn1cc(CCCc2cn(C)nn2)nn1	584905142	NXBVOKRBXODKCH-UHFFFAOYSA-N	206.253	0.119	0	1	BCAF	in-vitro
COC(=O)C[C@]1(OC)OC(=O)C(C)=C1C	2356794743	LJCCXBHKRHAZGR-JTQLQIEISA-N	214.217	0.785	0	1	BCAF	
O=c1[nH]cnc2c1ncn2[C@H]1CCC[C@@H]1CO	26144163	MURBYUURYLXTDD-SFYZADRCSA-N	234.259	0.453	0	1	BCAF	
CC(=O)S[C@H](C)C(=O)N1CCC[C@H]1C(=O)O	27876611	LHSACYGUUZJMEW-SVRRBLITSA-N	245.300	0.730	0	1	BCAF	
CC[C@@H](C)C(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O	100388228	IRSAEHXOPPXTPF-FSDSQADBSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
O=C(O)c1ccc(NCN2CCNCC2)cc1	1857540900	AKSZFYOKTACQJH-UHFFFAOYSA-N	235.287	0.659	0	1	BCAF	
O=C1CC[C@H](C(=O)OCCc2ccc(O)cc2)N1	2356636415	HWKORUHXNINCAJ-LLVKDONJSA-N	249.266	0.757	0	1	BCAF	
c1cc2c3c(c1)O[C@@H](C1=NCCN1)CN3CC2	13518965	CRDZGGCGDUSBFI-LLVKDONJSA-N	229.283	0.812	0	1	BCAF	
O=c1[nH]nc2cc(O)c3ccccc3n12	103258406	NHKUKSTVJZJQQE-UHFFFAOYSA-N	201.185	0.881	0	1	BCAF	
NCC(=O)C[PH](O)(O)CC1CCCCC1	169713845	PWTNNLRRUTUDJL-UHFFFAOYSA-N	235.264	0.659	0	1	BCAF	
OC[C@H](O)[C@@H](O)c1nc2cccc(Cl)c2[nH]1	586886387	FLFMVCZNMFPEEA-IONNQARKSA-N	242.662	0.603	0	1	BCAF	
O=C(O)C1=Cc2nc3nc(O)nc(O)c3cc2C1	587560818	LAKNICGPZFOSOM-UHFFFAOYSA-N	245.194	0.460	0	1	BCAF	
CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21	4257312	HRECINZTPLTEQH-UHFFFAOYSA-N	249.273	0.769	0	3	BCAF	
COc1cc(O)c2c(=O)cc(CO)oc2c1	16460	LDNAYBDXSSEORD-UHFFFAOYSA-N	222.196	1.000	0	1	BCAF	biogenic,in-vitro
CCOP(=O)(OCC)OC[C@@H](N)C(=O)O	6595395	MOFCKRBDMJNCOC-ZCFIWIBFSA-N	241.180	0.596	0	1	BCAF	in-vivo
COC(=O)[C@H]1Cc2c([nH]c3ncccc23)CN1	28867437	CQWIRSGYZOTBEV-SECBINFHSA-N	231.255	0.750	0	1	BCAF	
COC(=O)CC(=O)[C@H](N)Cc1ccccc1	96282503	ZTVRYIAJRPPIPG-SNVBAGLBSA-N	221.256	0.689	0	1	BCAF	
Nn1cnc2c3ccccc3nc-2c1O	101488034	BOMMJBOMRZVTHL-UHFFFAOYSA-N	200.201	0.956	0	1	BCAF	
CN1C(=O)[C@@H]2CC[C@H]1[C@@H]1C=C[C@@H]2N(C)C1=O	102960018	GGGJQKQBVMSMKP-KATARQTJSA-N	220.272	0.250	0	1	BCAF	
Nn1c(=S)[nH]nc(/C=C/c2ccco2)c1=O	103161285	ZZQXRSAGFKAKIT-ONEGZZNKSA-N	236.256	0.778	0	1	BCAF	
Cc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1	143778164	LDUUJPGOLSYLJZ-UHFFFAOYSA-N	247.254	0.188	0	1	BCAF	
CCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	653747681	KKFFEPJZGNPRRN-RHYQMDGZSA-N	229.320	0.033	0	1	BCAF	
C[C@@]1(O/C=C2\CCOC2=O)C=CC(=O)O1	6482119	MCKWNOIQEHHUHH-FGEFZZPRSA-N	210.185	0.663	0	1	BCAF	
O=c1c2nn[nH]c2nc2n1CCCS2	13678103	YBWXMTALJYDFFF-UHFFFAOYSA-N	209.234	0.010	0	1	BCAF	
O=c1[nH]cnc2c1ncn2[C@H]1CCC[C@H]1CO	26144158	MURBYUURYLXTDD-YUMQZZPRSA-N	234.259	0.453	0	1	BCAF	
NC(=O)[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)O	29389738	UNXNFDCCDVPEQO-HTQZYQBOSA-N	240.646	0.788	0	1	BCAF	
O=C(O)CCC(=O)CNC(=O)CC(F)(F)F	71342054	SHOJEWDVCQWKCS-UHFFFAOYSA-N	241.165	0.489	0	1	BCAF	
CCO[P@@](=O)(O)C1=NN[C@@](C)(C(=O)O)C1	169336171	JRVAOJZOEZCXHD-SSDOTTSWSA-N	236.164	0.358	0	1	BCAF	
C[PH](O)(O)C1=C[C@@](N)(C(=O)O)CCC1	169692563	YBPKXVFJDPGKAA-MRVPVSSYSA-N	221.193	0.031	0	1	BCAF	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O	195377626	OEHPDRUJDIEYEF-XFFJFQIUSA-N	235.239	0.268	0	1	BCAF	
CCC[C@@H]1OC[C@H](O)[C@H]([C@](C)(O)[C@@H](C)O)O1	2356423944	HFCHTYBDKYUYFD-RCZSTQMZSA-N	234.292	0.021	0	1	BCAF	
Cc1cn([C@H]2C=C(CO)CS2)c(=O)[nH]c1=O	6521227	HBMCKEAJMLDEKW-MRVPVSSYSA-N	240.284	0.009	0	1	BCAF	
C[C@@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1	13475224	XPAQWNJHTYDQRI-ZCFIWIBFSA-N	219.248	0.441	0	1	BCAF	
CC(=O)Nc1noc([C@H]2CN3CCC2CC3)n1	13885956	QYOOVWQHMHAUID-VIFPVBQESA-N	236.275	0.837	0	1	BCAF	
CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C	28347618	YSVSKYIRKWJVNF-NSHDSACASA-N	222.288	0.625	0	1	BCAF	
N=c1[nH]c2nc([C@H](N)C3CC3)nc-2c(Cl)[nH]1	587256047	XMHMKKFJCQHQBT-SCSAIBSYSA-N	238.682	0.780	0	1	BCAF	
COc1cc2c(c(O)c1CCO)COC2=O	2356326773	ZLAMAOMFIPAMPZ-UHFFFAOYSA-N	224.212	0.606	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@H]([C@H](O)C[C@H]2C[C@H]2O)O1	2356612120	UWAPUEALJOJXHQ-JKCCIXDMSA-N	230.304	0.437	0	1	BCAF	
O=C1NC(=O)[C@H]([C@@H]2CCc3ccccc3C2)N1	5776465	FMBABMLMIJOJTN-MNOVXSKESA-N	230.267	1.000	0	1	BCAF	
COC(=O)c1ccc(N2C(=O)C=CC2=O)cc1O	29059966	XNDKLJZOQKGKNP-UHFFFAOYSA-N	247.206	0.608	0	1	BCAF	
CN(C)c1ccc([C@H](O)P(=O)(O)O)cc1	82052608	JWGUZAYFVRODRS-SECBINFHSA-N	231.188	0.921	0	1	BCAF	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O	105338042	REFMTLIXGKZVDF-JGKVKWKGSA-N	237.255	0.491	0	1	BCAF	
NC1=NC=N[C@@H]2[C@@H]1C=NN2Cc1ccccc1	169349615	ISAQPRABHCIIIX-PWSUYJOCSA-N	227.271	0.829	0	1	BCAF	
CN(C)C(=O)Cn1nc2ccccc2n1	584624827	WPKFCCLINBKHBJ-UHFFFAOYSA-N	204.233	0.520	0	1	BCAF	
CCc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	586890226	NGDDBEGVJXGBEZ-GHMZBOCLSA-N	236.271	0.512	0	1	BCAF	
OC[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1	587561966	YSWJUVDJCLKHMN-LURJTMIESA-N	247.254	0.533	0	1	BCAF	
C[C@@H]1CC[C@]2(N[C@H]3Cc4c2ccnc4C3=O)C1=O	963290744	YERHJYDNGYVAHQ-LJXOEOAUSA-N	242.278	0.987	0	1	BCAF	
O=C1OCC[C@]12CC[C@@H](CO)C[C@@H]2O	2356430710	ZLQFOZOXFCXESK-WEDXCCLWSA-N	200.234	0.073	0	1	BCAF	
CC(C)(O)C=CC1=C[C@H](O)[C@@](C)(O)C[C@H]1O	2356495920	KLZSJMCXTDLPSF-SCVCMEIPSA-N	228.288	0.116	0	1	BCAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356835250	KQAKSNMAERXYBA-DCAQKATOSA-N	246.376	0.656	0	1	BCAF	
O=C1N[C@H]2CCC(=O)N2[C@H]1Cc1ccccc1	3798448	OBRJNCVNOYGTEH-WDEREUQCSA-N	230.267	0.676	0	1	BCAF	
CN1CCc2nc(CO)c(CO)cc2C1	7991996	WRONOWOPUONGII-UHFFFAOYSA-N	208.261	0.054	0	1	BCAF	
C[C@H](CCOC(=O)N(C)CCO)N(C)C	40935126	XYOJAHNPJDEZIR-SECBINFHSA-N	218.297	0.387	0	1	BCAF	
N=c1[nH]cc2nc([C@@H](O)C3CCOCC3)nc-2[nH]1	586916792	OVRTUNZICCFNDP-QMMMGPOBSA-N	249.274	0.177	0	1	BCAF	
COc1cc2c3c(c1)OC1(CNC1)[C@@H](C2)C3=O	587441916	VHADUIHPTLVIRP-VIFPVBQESA-N	231.251	0.785	0	1	BCAF	
CC[C@@]1(O)C(=O)c2c(O)cccc2C[C@H]1O	2356641287	KWQMFOOHNYPCHI-SKDRFNHKSA-N	222.240	0.633	0	1	BCAF	
O=C(OC[C@H](O)CO)c1ccc(Cl)cc1	6092729	WUFCRWUDJPHBRT-SECBINFHSA-N	230.647	0.850	0	1	BCAF	biogenic
COc1ccc(C[C@H]2CNC(=N)NC2=N)cc1O	13757840	QMRQJLSSCUTEQZ-QMMMGPOBSA-N	248.286	0.664	0	1	BCAF	
O=C1C=CC[C@@H]([C@H](O)[C@@H](O)c2ccccc2)O1	15262670	RTNQVKQMVIXUPZ-DRZSPHRISA-N	234.251	0.953	0	1	BCAF	
CCOC(=O)[C@@H](N)Cc1c(OCC)noc1C	40466538	IZOAXVQAWZRCGX-VIFPVBQESA-N	242.275	0.815	0	1	BCAF	
O=C1N[C@H]2[C@@H]3NC(=O)c4cccn4[C@@H]3C[C@H]2O1	103301493	NRIORDURFSZUFS-FNCVBFRFSA-N	233.227	0.022	0	1	BCAF	
COc1ccccc1C(=O)[PH](O)(O)O	169717355	OCHBLLYVETVGJO-UHFFFAOYSA-N	218.145	0.307	0	1	BCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1	586894118	XUVGSQYEIVAGAF-BDAKNGLRSA-N	242.662	0.603	0	1	BCAF	
C=C1NC(=O)C=C(c2ccc(N)cc2)N1	958527432	DGSYOXDHKUOHHO-UHFFFAOYSA-N	201.229	0.800	0	1	BCAF	
O=C(O)/C=C/c1cccc(OS(=O)(=O)O)c1	6092504	YPXHXDXMTWPQTO-SNAWJCMRSA-N	244.224	0.966	0	1	BCAF	biogenic,in-vitro
CO[C@@H]1O[C@@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@H]21	14963369	GSNRIRGBWBCNKC-QMGXLNLGSA-N	218.249	0.259	0	1	BCAF	
CC=CC=C[C@@H]1CO[C@H](C=C[C@@H](O)CO)[C@@H]1O	2356832622	JVSQQABVJDYESD-FDYHWXHSSA-N	240.299	0.404	0	1	BCAF	
COC[C@H]1CCC[C@H]1OS(N)(=O)=O	12473149	BTSJTIFVRAJBJV-RNFRBKRXSA-N	209.267	0.022	0	3	BCAF	
C[C@@H]1CC(=O)NN=C1c1ccc(C(N)=O)cc1	29462094	PAPSXQCELLJMJN-SSDOTTSWSA-N	231.255	0.646	0	1	BCAF	
CC(=O)NC1=C2SCSC=C2NC1=O	2356795092	IHLOTEGLUWJKLK-UHFFFAOYSA-N	228.298	0.743	0	1	BCAF	
N[C@@H](CC12CC(CP(=O)(O)O)(C1)C2)C(=O)O	40829095	RTCJYOUKEOFKFL-GVWIPJJGSA-N	249.203	0.136	0	1	BCAF	
CCOC(=O)/C=C/[C@@H]1C[C@H](O)[C@H](O)C1	102827794	FXSSBUMAZONDGC-ROAHUNSDSA-N	200.234	0.238	0	1	BCAF	
CN1C(=O)[C@H]2C=C[C@H]1[C@H]1CC[C@H]2N(C)C1=O	102960016	GGGJQKQBVMSMKP-XFWSIPNHSA-N	220.272	0.250	0	1	BCAF	
COC(=O)C1=CO[C@@H]2O[C@@H]3C[C@@H]1[C@@H]2[C@@H](C)O3	169529489	QGBCGMGBGAHJIT-UTEZTHENSA-N	226.228	0.797	0	1	BCAF	
O=C(O)/C=C/c1ccc(F)c2c1B(O)OC2	195451760	LQBWOLSTCPSLQB-DUXPYHPUSA-N	221.980	0.141	0	1	BCAF	
COc1nccc2nc(C[C@H](C)O)[nH]c12	586891108	MWGVYGPVTJZBDP-LURJTMIESA-N	207.233	0.890	0	1	BCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cnccc2[nH]1	587236601	YGBJDLCBZJBMSC-RNFRBKRXSA-N	216.244	0.807	0	1	BCAF	
COc1cc(O)c2c(c1)[C@@H](O)[C@@H](CO)CC2=O	2356697738	NRAJSFHOTNRJER-INWYIAFRSA-N	238.239	0.629	0	1	BCAF	
C[C@](O)(CO)[C@@H]1Cc2cc(C(=O)O)ccc2O1	2356790253	FJADDADWSOQZDZ-JQWIXIFHSA-N	238.239	0.432	0	1	BCAF	
CSc1ccc([C@@H](O)[C@H](O)CO)cc1	72122755	HRAAKAVULPZMNE-NXEZZACHSA-N	214.286	0.795	0	1	BCAF	
O=C1[C@H]2C[C@H]3C=C[C@]2(O3)[C@@H]2OCCCN12	102431975	CCYRUHJYRXIXPO-DEKFOEGESA-N	207.229	0.289	0	1	BCAF	
C/C=C/[C@H]1C=C[C@H](O)[C@@H](O)[C@H]1[C@@H](O)C(C)=O	238776408	ZUVDWANJVVXNTN-MTSQNZSLSA-N	226.272	0.036	0	1	BCAF	
Cn1cnc2c1C1=NCCN1C(Cl)=N2	205703297	ZLDDXTMFFXLOCE-UHFFFAOYSA-N	209.640	0.722	0	3	BCAF	
CO[C@@H]1OC(=O)c2cc(O)c(C=O)c(O)c21	14816974	OUYBFPKTBLSVBF-SNVBAGLBSA-N	224.168	0.726	0	1	BCAF	
O=C1N[C@@H](c2ccc(O)cc2)C(=O)N2CCC[C@H]12	2356411765	YRAFZFCIBRUNBN-MNOVXSKESA-N	246.266	0.554	0	1	BCAF	
CCCCNC(=O)N1C(=O)C[C@H]1OC(C)=O	5973495	ZAPQRWXWQSGTSJ-SECBINFHSA-N	228.248	0.618	0	1	BCAF	
CC(=O)N[C@@H]1CC2(CCN(C)CC2)O[C@@H]1C	13741199	PLBXTZUSCKEVEQ-MWLCHTKSSA-N	226.320	0.764	0	1	BCAF	
Cn1c2ccccc2n2c(=O)cnnc12	13861557	KFTUWDYYYNGPTF-UHFFFAOYSA-N	200.201	0.581	0	1	BCAF	
CC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)N)cc1	28768874	KVOJJQCIKSYBTG-PELKAZGASA-N	238.287	0.732	0	1	BCAF	
O=C1C=C2C[C@H](O)[C@H]3C[C@]2(O1)[C@H]1CCCCN31	33833679	OHLFUILALUNTGR-LSCVPOLPSA-N	235.283	0.600	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@H](CC(C)=O)CC1=O	33966577	VMXHHIUMVBUSJA-BDAKNGLRSA-N	226.276	0.078	0	1	BCAF	
N=C(N)Nc1ccc([C@@H](N)P(=O)(O)O)cc1	96927712	BSLYPYFABFFNHY-ZETCQYMHSA-N	244.191	0.127	0	1	BCAF	
COCC(=O)Cc1nc2cncnc2[nH]1	587563695	WSBVSUIQDCBCTE-UHFFFAOYSA-N	206.205	0.111	0	1	BCAF	
Cc1nc2nccnc2cc1NC(=O)CN(C)C	1772605396	BVEUAOBDFZQZEY-UHFFFAOYSA-N	245.286	0.833	0	1	BCAF	
Cc1ccc2c(c1)N(C)CNS2(=O)=O	1857646229	SRAKAVGHDQXMIS-UHFFFAOYSA-N	212.274	0.681	0	1	BCAF	
CCCC(=O)[C@@H](C)NC(=O)CC[C@H](N)C(=O)O	2356625560	PYSJONOJEKCVCZ-SFYZADRCSA-N	244.291	0.052	0	1	BCAF	
CC(=O)N1CCC=C2C([C@H](C)O)=C[C@@H](O)[C@H]21	2356747008	IYMNSGJJJFXKDP-BPTDKIDVSA-N	223.272	0.215	0	1	BCAF	
CNCc1cc2cc(S(N)(=O)=O)oc2s1	9404	NKWBMPSIBZQQFI-UHFFFAOYSA-N	246.313	0.861	0	1	BCAF	
COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)CO	3965068	GKFXDYKSKBKXTA-KHTCFXRASA-N	229.276	0.239	0	1	BCAF	
CCNC(=S)NCc1nc(Cl)cnc1N	71295469	KIONMZPJMGJNGE-UHFFFAOYSA-N	245.739	0.696	0	1	BCAF	
CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1	95784052	RXSZQBBHQDHRTI-GHMZBOCLSA-N	230.235	0.962	0	1	BCAF	
CCNC(=O)C[C@@H]1C(=O)OC(C)(C)CN1CC	117778421	KDSQUINICUYYSZ-SECBINFHSA-N	242.319	0.539	0	1	BCAF	
CC(C)[C@@H]1NC(=O)/C(=C\c2c[nH]cn2)NC1=O	169594482	VFDJEJCELMPUBS-IPQKIJNHSA-N	234.259	0.021	0	1	BCAF	
N[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)[C@H]1c1ccccc1	13756320	IFLWVSHRWAIVQF-QCLAVDOMSA-N	235.239	0.513	0	1	BCAF	
O=C(c1ccc(F)o1)N1C[C@@H]2C[C@H](CN2)C1	101570627	SCQZRFDFSKEVKQ-SFYZADRCSA-N	224.235	0.853	0	1	BCAF	
O=C1C[C@H](O)[C@@H](O)c2cc3c(c(O)c21)COC3	169472504	KVULUBRLURDGGV-ONGXEEELSA-N	236.223	0.403	0	1	BCAF	
N=C(N)N1C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1	261089895	DJFDUCUZYFGEFE-XBJGVBRDSA-N	203.289	0.880	0	1	BCAF	
CCOC(=O)[C@]12[C@@H](C(=O)[C@@H]3O[C@H]31)[C@H]1C=C[C@H]2C1	299816092	QUZKKHIVDFVQBQ-ZTAHSOQXSA-N	234.251	0.708	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2cccnc2[nH]1	586927783	WGZRWNAMGPGUAH-GQCTYLIASA-N	223.257	0.973	0	1	BCAF	
C[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1O	2356642964	APTILXZOKTWIKG-ALFREKQPSA-N	210.185	0.690	0	1	BCAF	
CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2	103243621	ONDDMIQCYQALKD-AXFHLTTASA-N	208.305	0.949	0	1	BCAF	
COc1cccc([C@@H]2[C@H](O)[C@@H](O)[C@H](C)N2C)c1	2356498824	KEXOKWCAAZNETD-MHNYQROPSA-N	237.299	0.792	0	1	BCAF	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	135726576	REFMTLIXGKZVDF-OFPUPOEVSA-N	237.255	0.491	0	1	BCAF	
CC[C@H](C)NC1CN(c2cc[nH]c(=N)n2)C1	1857578382	ATASEFWDXSXEGJ-QMMMGPOBSA-N	221.308	0.466	0	1	BCAF	
CC(=O)N=c1cccc(NC(C)=O)n1O	263592249	DRQQINGEOKOQSR-UHFFFAOYSA-N	209.205	0.131	0	3	BCAF	
Nc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cn1	587043933	VBRZZUYTXVULQD-ZETCQYMHSA-N	249.299	0.444	0	1	BCAF	
Cc1cncc2nc([C@@]3(N)CCOC3)[nH]c12	587248493	REAXATYWKQKYFS-LLVKDONJSA-N	218.260	0.841	0	1	BCAF	
Clc1ccc(N2C[C@H]3C[C@H](C2)N3)nn1	101227579	GGFYYCGAEIOYTF-RNFRBKRXSA-N	210.668	0.681	0	1	BCAF	
CC(=O)N[C@H]1C(=O)N(C)N=C1c1ccccc1	5185669	VVSITOIBHVKLKO-LLVKDONJSA-N	231.255	0.367	0	1	BCAF	
CCCOC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	5978765	NTZUGGMOGMTBFK-XGEHTFHBSA-N	228.244	0.818	0	1	BCAF	
O[C@@]12ON[C@@H](c3ccccn3)[C@@H]1N1CCC2CC1	8556952	KLTSQZBRJBGNKN-AVGNSLFASA-N	247.298	0.440	0	1	BCAF	
OC[C@H](O)[C@H](O)Cc1c[nH]c2ccccc12	14517358	HGOGRPFWQNMKHP-NEPJUHHUSA-N	221.256	0.425	0	1	BCAF	
COc1cc(OC)c2c(c1N)C(=O)O[C@H]2O	28821244	SWDKNUWRHGICLR-SECBINFHSA-N	225.200	0.447	0	1	BCAF	
N[C@@H](CNC1CCCCC1)P(=O)(O)O	98208401	FCNVXOHFLIBILW-MRVPVSSYSA-N	222.225	0.371	0	1	BCAF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](O)CO)O2	587403105	FNGJENIPGTYCRJ-QWRGUYRKSA-N	237.255	0.264	0	1	BCAF	
CC(=CC(=O)O)CC[C@H](O)C(C)(C)O	2356592855	MUEMUGYSVXBBRL-QMMMGPOBSA-N	202.250	0.929	0	1	BCAF	
CC=C(CO)[C@H](CCO)CC(=O)OC	2356713817	SQTYTHDMMRNHEH-SECBINFHSA-N	202.250	0.487	0	1	BCAF	
COC[C@H]1CCCC[C@H]1OS(N)(=O)=O	12473258	QJWLNBMIFURHSR-HTQZYQBOSA-N	223.294	0.412	0	3	BCAF	
C[C@H]1CC(=O)NN=C1c1ccc(C(N)=O)cc1	29462097	PAPSXQCELLJMJN-ZETCQYMHSA-N	231.255	0.646	0	1	BCAF	
COC(=O)[C@H](N)Cn1ccn(C)c1=S	169332530	VTWKHHXMQAFARY-ZCFIWIBFSA-N	215.278	0.056	0	1	BCAF	
c1ccc([B@-]2(c3cccnc3)NCCO2)cc1	299845528	CYMBZIHBKJXMAY-AWEZNQCLSA-N	225.080	0.258	0	1	BCAF	
Clc1c[nH]c2nc(CC3OCCO3)nc-2n1	586906921	BHVUEUZNXBWADH-UHFFFAOYSA-N	240.650	0.873	0	1	BCAF	
CCCC1=CC(=C[C@@H](O)[C@@H](C)O)OC1=O	2356378041	UBKACRCUIDSXLA-GMSGAONNSA-N	212.245	0.895	0	1	BCAF	
COC(=O)[C@@H]1Cc2cccc(O)c2C(=O)O1	2356494184	VCSMMUCEOFWNPR-QMMMGPOBSA-N	222.196	0.647	0	1	BCAF	
Cc1ccc(C)c(C(=O)OC[C@H](O)CO)c1O	2356803184	WUPQQSPWBWLPND-SECBINFHSA-N	240.255	0.519	0	1	BCAF	
COc1ccc2c(c1)N(C)C[C@H](C1=NCCN1)O2	13518763	TZTTVGMGHGDZRY-GFCCVEGCSA-N	247.298	0.894	0	1	BCAF	
Cc1[nH]cc(CP(=O)(O)O)c(=O)c1O	27197487	DLOSKVZCDDMONX-UHFFFAOYSA-N	219.133	0.067	0	1	BCAF	
COc1ccc2c(c1)O[C@H](C1=NCCN1)CO2	27900276	MLQFGSJKIXCFMZ-NSHDSACASA-N	234.255	0.837	0	1	BCAF	
CCc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]	28868053	OKCLRVWVQJBSAY-UHFFFAOYSA-N	205.217	0.372	0	1	BCAF	
O=C([C@H]1C[C@H]1F)N1C[C@@H]2CNC[C@H](C2)C1	101688847	FAEVMLINNNVLLK-AATLWQCWSA-N	212.268	0.412	0	1	BCAF	
COC(=O)C(C)=CC=C[C@](C)(O)[C@H](C)O	2356654056	VRPFJYGFBAJGLE-ONGXEEELSA-N	214.261	0.794	0	1	BCAF	
CC(=O)CC[C@H](C)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O	2356734374	KDIFLHQRDPSWHT-VSSNEEPJSA-N	246.303	0.617	0	1	BCAF	
C[C@H]1CCC[C@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O	13110992	ZNKRNBMMTYREOQ-NGDQXYMTSA-N	246.303	0.165	0	3	BCAF	
O=c1[nH]c(=O)n(C2=COCCS2)cc1F	27564606	VRKRLPBXTYMPDU-UHFFFAOYSA-N	230.220	0.195	0	1	BCAF	
CCO[C@@H](c1ccc(O)c(OC)c1)[C@H](O)CO	28635751	AAOACSSPCZAJCZ-PWSUYJOCSA-N	242.271	0.832	0	1	BCAF	
COCc1nc(C)c2cnnc(S)n12	29410653	BLZFLKPOYPNNQY-UHFFFAOYSA-N	210.262	0.868	0	1	BCAF	
C[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	85562786	WMPOZDRIYMQHEX-FOUMNBMASA-N	236.315	0.031	0	1	BCAF	
C[C@@H]1C(=O)C(=O)N(c2ccccc2)N1C	104855513	SPKAAVODBUNOOV-MRVPVSSYSA-N	204.229	0.838	0	1	BCAF	
CC(=O)[PH](O)(O)[C@@H](N)Cc1ccccc1	169719867	AMXZDVBQBAZUEX-SNVBAGLBSA-N	229.216	0.625	0	1	BCAF	
CC(=O)CCc1cccc2c1B(O)OC2	195350089	ZOOJQYCVAVDDQO-UHFFFAOYSA-N	204.034	0.426	0	1	BCAF	
CC=C(C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]12	2356644184	VYUQPLFRNDQDHW-RYUDHWBXSA-N	237.299	0.871	0	1	BCAF	
O=C(O)C1=C[C@@H](O)c2c(O)ccc(O)c2N1	2356805480	ACIYGMUQJSWKRR-SSDOTTSWSA-N	223.184	0.525	0	1	BCAF	
Oc1ccc(Cc2nnc3nccnn23)cc1	6745211	ZTXKTJKIPYJLES-UHFFFAOYSA-N	227.227	0.816	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@@H]1CC[C@H](CO)C1	28635123	MGKJAPCDVKRLEI-BDAKNGLRSA-N	248.286	0.528	0	1	BCAF	
CN1CCOc2cc(NC3=NCCN3)ccc21	29388740	PDKKOTIJBZQTIJ-UHFFFAOYSA-N	232.287	0.886	0	1	BCAF	
Cc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2[nH]1	45357511	GTASLRSNNYVTHT-VHSXEESVSA-N	249.270	0.703	0	1	BCAF	
CCC[C@@H](O)C1=CC=C(C(=O)O)CN1C	2356863385	VFZQYBYENWCTFM-SNVBAGLBSA-N	211.261	0.988	0	1	BCAF	
Cc1cccc(C)c1C(=O)OCC(=O)CN	28634871	ZXVDDVGOGLZFDE-UHFFFAOYSA-N	221.256	0.988	0	1	BCAF	
CN1CNC(=O)N[C@H](Cc2ccccc2)C1=O	35070561	XLZWRUMLTNSITN-SNVBAGLBSA-N	233.271	0.326	0	1	BCAF	
C[C@@H]1C[C@H](O)CCCC(=O)CC(=O)O1	13433680	CFFWJDRYTUTBMI-HTQZYQBOSA-N	200.234	0.812	0	1	BCAF	
Nc1ccccc1C(=O)C[C@H](NC=O)C(=O)O	13508239	HIRMAYRDONPZSJ-VIFPVBQESA-N	236.227	0.041	0	1	BCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CC(F)F)CC1=O	33966698	ZVVCDKBYFFNGMS-BQBZGAKWSA-N	234.246	0.754	0	1	BCAF	
O=c1[nH]c(O)nc2cn(-c3ccccc3)nc12	45315699	KFZIPDBORAJIAS-UHFFFAOYSA-N	228.211	0.814	0	1	BCAF	
O=S1(=O)NCCN1Cc1cccc(O)c1	72127830	AMVHIRPLWDSRBN-UHFFFAOYSA-N	228.273	0.042	0	1	BCAF	
COc1nn(-c2ccc(F)cc2)c(=O)o1	212873725	HMXNKQYIZKJTOG-UHFFFAOYSA-N	210.164	0.973	0	1	BCAF	
Clc1ncc2nc(CC3OCCO3)nc-2[nH]1	586909417	YRDQKAALQHWBPI-UHFFFAOYSA-N	240.650	0.873	0	1	BCAF	
C[C@@H]1O[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1	586916581	ANGYBSMUKPJTFA-QUBYGPBYSA-N	242.242	0.998	0	1	BCAF	
CO[C@H]1CC[C@@H](OC)[C@H]2NC(=O)C[C@@H](C)[C@@H]12	618011936	CMEAAEUWPVSQDP-YSBPJYLOSA-N	227.304	0.951	0	1	BCAF	
CCC/C=C/C[C@@H](O)C(=O)NCC(=O)O	1561528266	ZLCNSSXZYLNMRU-WTSVBCDHSA-N	215.249	0.295	0	1	BCAF	
CN1C=C(Cl)C(=C2N=c3ccccc3=N2)N1	13126671	BOVAJNVXECCYTO-UHFFFAOYSA-N	232.674	0.639	0	3	BCAF	
O=C(O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	5851627	AINAXQHKYSZESH-HAFWLYHUSA-N	230.289	0.407	0	1	BCAF	in-vivo
CCCn1nnc(C2=CCCN(C)C2)n1	13739813	ZUOJITGNHKHJJI-UHFFFAOYSA-N	207.281	0.802	0	1	BCAF	
OC[C@@H]1OC(c2ccccc2)O[C@@H]1CO	14766573	AEJRVTSEJAYBNR-ZACCUICWSA-N	210.229	0.454	0	1	BCAF	
Oc1cc(CC2CCOCC2)nc2ncnn12	23368417	IPBFNRRCPDMKHU-UHFFFAOYSA-N	234.259	0.799	0	1	BCAF	
O=C(O)CC1=C(c2ccoc2)CN[C@@H]1C(=O)O	27868988	CYGKRVDKAMYWOD-JTQLQIEISA-N	237.211	0.564	0	1	BCAF	
Cc1c(C(=O)O)c(C(=O)NC2CC2)nn1C	34482605	CJPZICZJPFDSHB-UHFFFAOYSA-N	223.232	0.319	0	1	BCAF	
CSCCCC(=N)NCCC[C@H](N)C(=O)O	44713549	BHXCYHGJTSQWOB-QMMMGPOBSA-N	247.364	0.889	0	1	BCAF	in-vitro
O=C1C=C2C[C@@H]3[C@@H](O)C[C@@]2(O1)[C@H]1CCCCN31	238735870	SVHWKXNNRMAUAN-XZUYRWCXSA-N	235.283	0.600	0	1	BCAF	
O[C@@H](c1nc2ncc[nH]c-2n1)C1CCOCC1	586915642	GIWHPYUIUHWVAU-MRVPVSSYSA-N	234.259	0.765	0	1	BCAF	
Oc1nc(O)c2ccc(-c3nc[nH]n3)nc2n1	587554492	IWLGYCLCBWNJLS-UHFFFAOYSA-N	230.187	0.221	0	1	BCAF	
Cc1ccnc2c1CCN[C@@]21CCN(C)C(=O)C1	963073682	XRQXIBXTUQYLDK-CQSZACIVSA-N	245.326	0.983	0	1	BCAF	
CC[C@H](O)CC/C=C/C(=O)NCC(=O)O	1561528141	AAMIEIRENMGSFA-JQTRYQTASA-N	215.249	0.295	0	1	BCAF	
O[C@H](CCc1ccccc1)Cn1ncnn1	87722476	UXSIWOLCCTUKPH-LLVKDONJSA-N	218.260	0.667	0	1	BCAF	
CCc1c(C)n(C)c2c(C#N)cnn2c1=O	224241347	SLEOACXKTVIFEP-UHFFFAOYSA-N	216.244	0.776	0	1	BCAF	
CN(C)C(=S)[C@H]1CSCN1N=O	473112585	FKNYVECPXRLQCC-RXMQYKEDSA-N	205.308	0.932	0	1	BCAF	
CC[C@@H](C)NC1CN(c2cc[nH]c(=N)n2)C1	1857578381	ATASEFWDXSXEGJ-MRVPVSSYSA-N	221.308	0.466	0	1	BCAF	
[O-][n+]1nc2ccnn2c2cc(O)ccc21	38916926	XPMDZFKXRUHEEU-UHFFFAOYSA-N	202.173	0.222	0	1	BCAF	
CC(C)[C@@H](N)C(=O)N1CCCC1=C(O)O	69488439	OKVMDXQTTOXOHF-MRVPVSSYSA-N	214.265	0.877	0	1	BCAF	endogenous,in-vitro
CC[C@@H]1C[C@](C)([C@](C)(O)C(=O)OC)OC1=O	85756699	PAZKVHTZNPAXBQ-AVPPRXQKSA-N	230.260	0.642	0	1	BCAF	
C[C@H](CC(=N)C(=O)O)CP(=O)(O)O	169718896	JETAHKJVENGXLE-SCSAIBSYSA-N	209.138	0.295	0	1	BCAF	
CC(C)[C@@](C)(O)c1nc2c(O)nc(O)nc2[nH]1	586885754	CVPYRLRNTZTGAE-SNVBAGLBSA-N	238.247	0.628	0	1	BCAF	
O=C1c2c(O)cc(O)cc2[C@H](O)C[C@H]1O	2356332744	IKONTZWWNICXCP-HTRCEHHLSA-N	210.185	0.079	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@H](O)CC(=O)O1	2356328157	PTCQELNOCBFIRX-VLEAKVRGSA-N	244.287	0.131	0	1	BCAF	
Cc1ccc(O)c(OS(=O)(=O)O)c1	2356674287	CMEBXVIUEVCAFK-UHFFFAOYSA-N	204.203	0.882	0	1	BCAF	
C[C@@H]1CCC[C@@H](O)C=C[C@H](O)C=CC(=O)O1	2356681850	HUZUQWCSNJQLCI-MXWKQRLJSA-N	226.272	0.936	0	1	BCAF	
COC(=O)[C@@]12[C@H]3CC[C@@H]1[C@]2(C(=O)OC)C(=O)C3	1651504	GEVGDEQNKZETAZ-JTNSGFRCSA-N	238.239	0.318	0	1	BCAF	
COC(=O)CCN1C(=O)C=C(Cl)S1=O	40845462	RRXAWLANFFUOPT-UHFFFAOYSA-N	237.664	0.136	0	1	BCAF	
C[S@@](=O)c1cccc(N[C@@H](CO)C(=O)O)c1	40953642	VDJUGFUIQHVTGD-FVMDXXJSSA-N	243.284	0.281	0	1	BCAF	
CC1(C)Oc2ccc(C(=O)O)cc2[C@@H](O)[C@@H]1O	85597900	ZZKTVVTWOFEGLU-ZJUUUORDSA-N	238.239	0.950	0	1	BCAF	
COc1ccc2c(c1)OS(=O)(=O)CC2	96914370	XDDWGQLYYBIFHH-UHFFFAOYSA-N	214.242	0.960	0	1	BCAF	
COCCOCN1C=CN(C)/C1=C/N=O	148106240	JYNAYMUAFBXBOA-CLFYSBASSA-N	213.237	0.891	0	1	BCAF	
On1ncc2cc(NCc3nn[nH]n3)ccc21	148145343	ZFVZZHFDFFZYPO-UHFFFAOYSA-N	231.219	0.399	0	1	BCAF	
CO[C@@H]1O[C@@H](COC(C)=O)C[C@H]1OC(C)=O	238731984	GNHDYADECXWURV-OPRDCNLKSA-N	232.232	0.243	0	1	BCAF	
C[C@H](O)Cc1nc2ccc(CO)cc2[nH]1	586891258	NRGKEDCIUOVWAG-ZETCQYMHSA-N	206.245	0.979	0	1	BCAF	
N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)O	1246064601	VGEDBFQNCPCCIK-VIFPVBQESA-N	232.243	0.357	0	1	BCAF	
C=CC=C1CO[C@]2(OC)CC[C@H](O)[C@H](O)[C@H]12	2356337275	WWUDJTFAAXAXAE-FIQHERPVSA-N	226.272	0.604	0	1	BCAF	
CC[C@H](C)[C@@H](CO)NC(=O)C[C@@H](O)CC(C)=O	2356459253	FCGLCOKPOTZYII-INTQDDNPSA-N	245.319	0.240	0	1	BCAF	
Oc1nccc2nc(CC3OCCO3)[nH]c12	586907718	JGCQRGIIXJWRRJ-UHFFFAOYSA-N	221.216	0.579	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cccnc2[nH]1	587236336	UVISMMHYKOSDPR-NKWVEPMBSA-N	216.244	0.807	0	1	BCAF	
Oc1nc(O)c2ccc(CC3COC3)nc2n1	587564129	ZOYBDIRIILBOIZ-UHFFFAOYSA-N	233.227	0.625	0	1	BCAF	
COc1cc(C=C[C@H](O)[C@H](C)O)oc(=O)c1	2356563180	RYVWLCXNTHEJGR-XVKPBYJWSA-N	226.228	0.403	0	1	BCAF	
CCOC(=O)C(C(=O)OCC)n1ccnc1	29411289	KOUPTMJUMXNUNQ-UHFFFAOYSA-N	226.232	0.550	0	1	BCAF	
CC(C)C(NC(=O)[C@H](N)CCCCN)=C(O)O	69487498	QEPHALCKGLOMDC-MRVPVSSYSA-N	245.323	0.500	0	1	BCAF	endogenous,in-vitro
CN(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O	141685466	SZBYGOAKJVWDOK-ZNSHCXBVSA-N	234.299	0.355	0	1	BCAF	
O=c1[nH]c(=O)n(CCCc2ccccc2)nc1O	143758834	AFZTWLMBURQCEB-UHFFFAOYSA-N	247.254	0.270	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2cc(N)ncc2[nH]1	587124419	OJKGLHDOVMYJHH-NVNXEXLPSA-N	209.228	0.898	0	1	BCAF	
O=c1[nH]cnc2c1ncn2[C@@H]1C=C[C@H](CO)C1	17176093	OSYFEPUFNZOGQX-JGVFFNPUSA-N	232.243	0.229	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@@H]1CC(OC)=C2C(=O)O	26508445	PYSYMYSZJUFVOS-BQBZGAKWSA-N	225.244	0.817	0	1	BCAF	
Cn1nnc2c3ncc(C(=O)O)c(O)c3ccc21	28710021	UVJOSJDORLPPLQ-UHFFFAOYSA-N	244.210	0.920	0	1	BCAF	
CSC(=S)NCCCP(=O)(O)O	95577388	QMFTYOYFQVCUOU-UHFFFAOYSA-N	229.263	0.792	0	1	BCAF	
Cn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=N	100854201	WFOAYUUQDQEGBX-UHFFFAOYSA-N	241.254	0.532	0	1	BCAF	
CC(C)(C)CCn1nc(O)c(=O)[nH]c1=O	143807563	DXXZTSQGZURJJN-UHFFFAOYSA-N	213.237	0.073	0	1	BCAF	
OC[C@H](O)[C@H](O)c1nc2cccc(Cl)c2[nH]1	586886385	FLFMVCZNMFPEEA-CBAPKCEASA-N	242.662	0.603	0	1	BCAF	
Cc1ccnc2[nH]c(C[C@@H](O)CC(=O)O)nc12	586893111	WETQCMKHEPECEJ-SSDOTTSWSA-N	235.243	0.644	0	1	BCAF	
NCCOCc1nc2cccc(O)c2[nH]1	587246519	RSHCLHGBTUYCJP-UHFFFAOYSA-N	207.233	0.744	0	1	BCAF	
O=C1NCC[C@H](O)c2cc(Br)[nH]c21	2356853793	RJBUUAPHWOFATA-YFKPBYRVSA-N	245.076	0.944	0	1	BCAF	
N=C1Cc2nnc(NC(=O)c3ccccc3)n2N1	73219932	SOYYIFXSFKVQRA-UHFFFAOYSA-N	242.242	0.607	0	1	BCAF	
CC(C)C(=O)OCOC(=O)C1=CCNCC1	84512049	NJPPWBLCPTZCOL-UHFFFAOYSA-N	227.260	0.606	0	1	BCAF	
CC(C)=CC(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12	85924606	JWVMHVYNWULPCC-DGCLKSJQSA-N	237.299	0.871	0	1	BCAF	
CN1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2	103243624	ONDDMIQCYQALKD-HBNTYKKESA-N	208.305	0.949	0	1	BCAF	
Nc1coc(C(=O)N2C[C@@H]3CNC[C@H]3C2)c1	141989616	YMTSIWYNURBYAS-YUMQZZPRSA-N	221.260	0.153	0	1	BCAF	
COc1ccc(Cl)c2c1B(O)O[C@@H]2CN	1772639587	PLMNLZUDNWRXDS-SSDOTTSWSA-N	227.456	0.066	0	1	BCAF	
COC(=O)[C@@]12[C@@H]3O[C@](C)(O[C@H]3C=C[C@H]1C)[C@@H]2O	2356489584	CMKNRAGJXTXODZ-YIIOAFFUSA-N	240.255	0.226	0	1	BCAF	
OCCCCCn1cnc2c1NC=NC[C@H]2O	13807453	HVFGWNIPZLNGQT-SECBINFHSA-N	238.291	0.533	0	1	BCAF	
Cn1c(CN(O)C(N)=O)nc2ccccc21	29568466	DJHSKRGOADBAQC-UHFFFAOYSA-N	220.232	0.843	0	1	BCAF	
N[C@@H](Cc1ccccc1)C(=O)NC=C(O)O	69487656	XKWTVALPLKAQOC-VIFPVBQESA-N	222.244	0.588	0	1	BCAF	endogenous,in-vitro
CN1CCN(C(=O)c2cn3ccncc3n2)CC1	82157937	DSJVFHQHWWBQAX-UHFFFAOYSA-N	245.286	0.117	0	1	BCAF	
C[C@H](O)Cc1nc2c(S)nc(S)nc2[nH]1	586888147	BIYLBTIYYAXMGU-VKHMYHEASA-N	242.329	0.854	0	1	BCAF	
CC(C)(C)OC(=O)C1=C[C@H](C(=O)O)ON1	958575086	RJOAGAGDOHCOLZ-ZCFIWIBFSA-N	215.205	0.200	0	1	BCAF	
C[C@H](O)C=C[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@@]1(C)O	2356578456	SLETUNZSOAVNDN-KSLZLVKMSA-N	244.331	0.442	0	1	BCAF	
NC1=NC[C@@H](Cc2cccc(CO)c2)C(N)=N1	13757678	JGFFSKUMUVJYBC-SNVBAGLBSA-N	232.287	0.023	0	1	BCAF	
COC[C@H]1CN(c2ccccc2)NC1=O	13821578	FTUMALFXPIWCTM-SECBINFHSA-N	206.245	0.800	0	1	BCAF	
CC[C@@H]1C(=O)OC[C@@H]1/C=C1\C(=O)NC(=O)N1C	15205710	MIIPHTPXCTWLLA-PMEPWMBOSA-N	238.243	0.251	0	1	BCAF	biogenic,in-vitro
CC[C@H](C(N)=O)N1C[C@H](/C=C\F)CC1=O	34027677	YLZPTPADBPEBPI-PYWFFMSPSA-N	214.240	0.582	0	1	BCAF	
CCCCN(CCC)C(=O)CN1CCNCC1	96271342	MNZQITKTLFJANO-UHFFFAOYSA-N	241.379	0.930	0	1	BCAF	
O=C(O)[C@H]1CCCN(C(=S)S)C1	299844673	PVMORNCKYMOOTR-YFKPBYRVSA-N	205.304	0.998	0	1	BCAF	
CS(=O)(=O)/C=C/c1nc2ncc[nH]c-2n1	586924588	CLHOOSWNFQQFET-GORDUTHDSA-N	224.245	0.320	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cccnn3)nc2n1	587554381	IMUGAPLOZLMOCW-UHFFFAOYSA-N	241.210	0.893	0	1	BCAF	
CC(C)CC(NC(=O)[C@H](C)N)=C(O)O	69486225	UQNOZFPHQKHBCN-LURJTMIESA-N	202.254	0.781	0	1	BCAF	endogenous,in-vitro
CN1C(=S)NN[C@]12Nc1ccccc1NC2=O	96932635	QPABDIQFIWGJQR-JTQLQIEISA-N	249.299	0.029	0	1	BCAF	
O=C(c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1	103244614	CBWLUFBNUDQAHL-PHIMTYICSA-N	231.299	0.763	0	1	BCAF	
C[C@@H](O)[C@H]1OC(=O)c2c(O)ccc(C(=O)O)c21	2356739176	GYJYLNKUFQPNEA-ALFREKQPSA-N	238.195	0.683	0	1	BCAF	
CC(=O)NC(=Cc1ccccc1)C(N)=O	2356774736	CGSKTFVSAVYFAX-UHFFFAOYSA-N	204.229	0.649	0	1	BCAF	
CCN1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1	13743347	LTYPUAYPCJMPED-UHFFFAOYSA-N	245.282	0.594	0	1	BCAF	
CCN(CC(=O)O)C(=O)[C@H]1CCC[C@H]1C(=O)O	13826108	BRZINYFFEHACFG-JGVFFNPUSA-N	243.259	0.420	0	1	BCAF	
O=C1CSC[C@H](c2nc3cccnc3[nH]2)N1	587042201	JNYAYVIILMMGPL-SSDOTTSWSA-N	234.284	0.862	0	1	BCAF	
COC(=O)CC[C@H](N)c1nc2ncc[nH]c-2n1	587259914	PAQDCBNJQJIWGO-LURJTMIESA-N	235.247	0.258	0	1	BCAF	
CC(C)CCN1NC(C(=O)O)=CCC1=O	958527451	MCYFNQMWFSJTOH-UHFFFAOYSA-N	212.249	0.738	0	1	BCAF	
C[C@@H]1CC[C@@H](O)C=C[C@H](O)CC(=O)O1	2356531388	XHUGXCVNAGWNCV-HLTSFMKQSA-N	200.234	0.380	0	1	BCAF	
COc1ccc([C@H](O)c2no[n+]([O-])c2C)cc1	6520630	BUWLLWFNWMQUMX-NSHDSACASA-N	236.227	0.707	0	1	BCAF	
O=C1COc2cccnc2N1CCCCO	13223180	RPHCZQOXIZCPOO-UHFFFAOYSA-N	222.244	0.580	0	1	BCAF	
C[C@@]1(O)OC(=O)c2c(O)cc(O)cc2[C@@H]1O	13480355	GQRRJOCFFMMORD-WCBMZHEXSA-N	226.184	0.010	0	1	BCAF	
CS(=O)(=O)[C@H]1C=CC=C([C@H]2CCNC2)C1	26499342	FEEJEBGFGNLNQH-QWRGUYRKSA-N	227.329	0.895	0	1	BCAF	
O=C(O)c1csc2c1NCCNC2=O	63539568	XUWWMFMANNCOKB-UHFFFAOYSA-N	212.230	0.602	0	1	BCAF	
COc1ccc(OC)c2c1NC=C(C(=O)O)[C]2N	2356826652	RDWVJBGVUXMGLF-UHFFFAOYSA-N	249.246	0.937	0	1	BCAF	
CC(C)(C)C(=O)N1CCN(C=O)C1=S	1655236	FZNYCIJKBKPCSY-UHFFFAOYSA-N	214.290	0.618	0	1	BCAF	
C[C@@H]1CCC[C@@H]2N(C)C=C(C(N)=O)C(=O)N12	6030921	PDYZVPFJLHCRGG-VXNVDRBHSA-N	223.276	0.028	0	1	BCAF	
O=C(O)CCC[C@@H](CP(=O)(O)O)C(=O)O	13470228	DAPJWNDJASACPZ-YFKPBYRVSA-N	240.148	0.120	0	1	BCAF	
CC(C)(C)C(=O)SCCNC(=O)CN	26280856	BFGHLKSFTWXETE-UHFFFAOYSA-N	218.322	0.367	0	1	BCAF	
CC(=O)N[C@@H]1c2cnccc2OC(C)(C)[C@H]1O	26819512	OGBITTHGJFKWFJ-MNOVXSKESA-N	236.271	0.791	0	1	BCAF	
CC1=CN2[C@H](NC1=O)OC[C@@H]1CC[C@H]2O1	29557671	HXUJNQZSSBTBRV-XKSSXDPKSA-N	210.233	0.141	0	1	BCAF	
CC[C@H](CO)N1C(=O)N[C@]2(CC2(C)C)C1=O	40900860	ATEUZLHKEOQZKB-RDDDGLTNSA-N	226.276	0.478	0	1	BCAF	
CO[C@H]1O[C@H]2CO[C@@]1(OC)[C@@H]1OC(C)(C)O[C@@H]21	195431714	VBOFPGLFXWCGQY-UBVHSMIISA-N	246.259	0.251	0	1	BCAF	
C[C@@H]1C[C@@H](O)CC(=O)C/C=C\[C@@H](O)CC(=O)O1	238773287	RJASZLOHRFNJHC-OGLVXIAESA-N	242.271	0.339	0	1	BCAF	
Nc1ncc(-c2nc3ccnc(O)c3[nH]2)c(O)n1	587254234	XIPBBZQANZISBP-UHFFFAOYSA-N	244.214	0.408	0	1	BCAF	
C[C@@H](O)/C=C/CCCC(=O)NCC(=O)O	1561528226	QQPYXKJHQDQBDI-RYEJSQLPSA-N	215.249	0.295	0	1	BCAF	
CCc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1	171087	ZDRWDZPPLMJWDF-UHFFFAOYSA-N	246.266	0.922	0	1	BCAF	
COC(=O)N1CC=C[C@@]1(C)C(=O)NCC1CC1	7992755	IIDDORVEWPNVGX-LBPRGKRZSA-N	238.287	0.910	0	1	BCAF	
COc1cc(=O)oc2c1CO[C@@](C)(O)[C@H]2C	13385750	HHOYYCAQWHQFFV-UPONEAKYSA-N	226.228	0.991	0	1	BCAF	
Cn1nc(-c2ccc(F)cc2)n(C)c1=O	26669957	RUJCPPGLVRBNRL-UHFFFAOYSA-N	207.208	0.925	0	1	BCAF	
CCNc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	100328069	DIBMHOLEAVSRLF-UHFFFAOYSA-N	240.650	0.587	0	1	BCAF	
C[C@]12CC[C@@](C)(O1)[C@@H](C(=O)O)[C@@H]2C(=O)O	169289737	LOIACBOKCRBDOQ-SXILTZBTSA-N	214.217	0.729	0	1	BCAF	
O=C1NC2=C(C(=O)OC2)[C@H](c2ccco2)N1	196672572	IEMQUIXLYVERCD-QMMMGPOBSA-N	220.184	0.444	0	1	BCAF	
Cn1nc(-c2ccoc2)cc1[C@@H](O)CO	1857605801	VMMHYTHZSANUDB-JTQLQIEISA-N	208.217	0.706	0	1	BCAF	
CCNc1ncc2ncc(=O)n(C3CC3)c2n1	4239079	YHIGKRWMMAMOII-UHFFFAOYSA-N	231.259	0.953	0	1	BCAF	
CN1CCN(c2ccc3c(c2)C(=O)C(=O)N3)CC1	169697452	FXLKEKQTAQLTJB-UHFFFAOYSA-N	245.282	0.573	0	1	BCAF	
CC(C)CC(=N)NCCC[C@H](N)C(=O)O	261159875	QQKIEAGFWPWSRQ-QMMMGPOBSA-N	215.297	0.791	0	1	BCAF	
Nc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cn1	586918592	ZDYNMNYGORCKNB-LLVKDONJSA-N	248.286	1.000	0	1	BCAF	
NC(=O)c1cccc2nc([C@@]3(N)CCOC3)[nH]c12	587248155	FYWKEAUVEBNHMB-GFCCVEGCSA-N	246.270	0.236	0	1	BCAF	
NC(=O)c1nc(-c2ccncc2)ccc1N	653794543	WJYRUYCPJGTZBM-UHFFFAOYSA-N	214.228	0.825	0	1	BCAF	
CC=CCC[S@](=O)C[C@H](N)C(=O)O	2356615409	DQSWMMDCLPVZJS-CPFSXVBKSA-N	205.279	0.113	0	1	BCAF	
C[C@](O)(CO)[C@@H]1Cc2cc(CO)ccc2O1	2356834468	KBIBBICNPJVQNP-RYUDHWBXSA-N	224.256	0.226	0	1	BCAF	
O=S1(=O)N[C@@H](c2ccc(O)cc2)CCO1	12473026	GGBKNTQDZLPWHD-SECBINFHSA-N	229.257	0.688	0	3	BCAF	
Cn1c(=O)cc(NNc2ccccc2)[nH]c1=O	339378	NFBSQDDMUNRPKD-UHFFFAOYSA-N	232.243	0.513	0	1	BCAF	
O=c1nc2nc(O)[nH]c2c2n1CCCS2	13756658	CHKXEIAKDOSHCB-UHFFFAOYSA-N	224.245	0.321	0	1	BCAF	
COc1cc(/C=C2\NC(N)=NC2=O)ccc1O	14676739	CWWKTGHWIFDKSB-DAXSKMNVSA-N	233.227	0.186	0	1	BCAF	
C[C@]12CC[C@H](O)C[C@]1(O)[C@H](O)C=C1CC[C@H]12	27560009	NFUPFSNXXJIMLH-CLPYTZEMSA-N	224.300	0.980	0	1	BCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(F)c2[nH]1	586885316	BTPMESNWHDNNIX-SFYZADRCSA-N	240.190	0.181	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@H]1CCC[C@H]1CO	26144564	VUTZTYWHHOKOPI-BDAKNGLRSA-N	248.286	0.528	0	1	BCAF	
CN1C=N[C@H]2C(NC3CCCC3)=NC=N[C@@H]21	38149075	QIXIBVNYHPVTHM-GXSJLCMTSA-N	219.292	0.627	0	1	BCAF	
CCCC1=C(CO)C(OC)=C[C@@H](O)O1	40849158	PNESTIDLKFVVIG-JTQLQIEISA-N	200.234	0.912	0	1	BCAF	
CC(C)C(NC(=O)[C@@H](N)CCC(=O)O)=C(O)O	69486895	OTLZBYQAEUTRKQ-LURJTMIESA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
O=C(c1ccc(F)o1)N1C[C@H]2CNC[C@@H]2C1	95578054	YRJXIUNIRVSCPU-HTQZYQBOSA-N	224.235	0.710	0	1	BCAF	
Oc1nncc2nc(C3(O)CCOCC3)[nH]c12	586914211	WTFILOGSUVOXBN-UHFFFAOYSA-N	236.231	0.057	0	1	BCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2c(N)ccnc2[nH]1	587234274	DKHCKEBWPBOWMK-WDSKDSINSA-N	231.259	0.390	0	1	BCAF	
Nc1ncc(-c2ccc3c(O)nc(O)nc3n2)o1	587554056	IQTLCCJCXHDRGZ-UHFFFAOYSA-N	245.198	0.673	0	1	BCAF	
CC(C)(CC(=O)O)Cc1nc2c[nH]c(=N)[nH]c-2n1	587955545	MZYYXVMNZWJPHC-UHFFFAOYSA-N	249.274	0.760	0	1	BCAF	
CC1(C)OC[C@]2(OC[C@H](O)C=C2O)O1	2356524224	VKPMGKZSBZUATP-MUWHJKNJSA-N	202.206	0.299	0	1	BCAF	
Cc1nc2nnc(C(C)(C)C)nn2c(=O)c1C	3595479	XEKJJWCUKFWYBU-UHFFFAOYSA-N	233.275	0.794	0	1	BCAF	
CC(=O)O[C@]12CCC[C@@H]1[C@@]1(O)[C@@H](O)CCC[C@H]21	5712156	GKYOQJWWFQBXEP-QNWJLWSRSA-N	240.299	0.994	0	1	BCAF	
CO[C@]1(CCO)CC=CC[C@]1(CCO)OC	17254711	NYEKRPWBZXTXCS-TXEJJXNPSA-N	230.304	0.872	0	1	BCAF	
C=C(NC(=O)[C@H](N)CC(C)C)P(=O)(O)O	95635697	SYMOEISBFNBXFQ-SSDOTTSWSA-N	236.208	0.125	0	1	BCAF	in-vitro
C[C@H](N)Cn1[nH]cc2ccc(=O)c(F)c1-2	136999025	VDSYFCJRTCTNBV-LURJTMIESA-N	209.224	0.768	0	1	BCAF	in-vivo
CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O	138352165	JEQYQXCHXPXREQ-NSHDSACASA-N	246.266	0.450	0	1	BCAF	
O=C(O)c1cc2cc(O)cc(O)c2c(=O)o1	205376048	GWMILDFJBMOCEW-UHFFFAOYSA-N	222.152	0.902	0	1	BCAF	
CC1=NNC(=O)[C@@H](n2nnc3ccccc32)C1	1857634832	QUCHTWCEDKQMRW-JTQLQIEISA-N	229.243	0.868	0	1	BCAF	
COC(=O)CCCn1c(C=O)ccc1CO	27885958	MVEDTIUURDNQDC-UHFFFAOYSA-N	225.244	0.746	0	1	BCAF	
CC[C@@H](C)[C@H](N)C(=O)NC(=C(O)O)[C@H](C)O	100387187	AMRJKKZGVMUTAE-VQVTYTSYSA-N	232.280	0.142	0	1	BCAF	endogenous,in-vitro
COC(=O)/C=C\COC[C@@H]1[C@@H]2CCC(=O)[C@H]21	299816237	VLNKEZYMKJSLPJ-VONJLLSWSA-N	224.256	0.957	0	1	BCAF	
C/C(=C/n1cc(C)cc(C)c1=O)c1nn[nH]n1	1857555733	OXCJJTWPUHOHPP-TWGQIWQCSA-N	231.259	0.996	0	1	BCAF	
O=C(O)[C@H](CC[C@H]1CCNC1)c1c[nH]cn1	26267712	JCLSZUPFUNWOHZ-DTWKUNHWSA-N	223.276	0.968	0	1	BCAF	
N[C@@H](c1nc2c(Cl)ncnc2[nH]1)C1COC1	587255487	HTGYBBGRUADFCN-RXMQYKEDSA-N	239.666	0.653	0	1	BCAF	
C[C@H](O)[C@H]1CN=C(N)N1CC1CCCCC1	12726841	RUVCIYWLETZVRL-GXSJLCMTSA-N	225.336	0.946	0	3	BCAF	
Cc1cccc(C=C2C(=O)NC(=S)NC2=O)n1	9886248	METOZACMNDDNJU-UHFFFAOYSA-N	247.279	0.304	0	1	BCAF	
CCC(P(=O)(O)O)P(=O)(O)O	13539377	IVFGIXMLURJXBZ-UHFFFAOYSA-N	204.055	0.078	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O1	26717193	NSMUZJFVLPCEBO-VPJKUYQRSA-N	242.319	0.261	0	1	BCAF	
NC1=NC=NC2=N[C@@H](c3ccc(Cl)cc3)NN12	34446203	FZPHKECYCDNIIP-MRVPVSSYSA-N	248.677	0.871	0	1	BCAF	
N[C@H](C(=O)O)[C@H](Cc1ccc(F)cc1)C(=O)O	40829419	SUXFGADTTAZNQQ-IUCAKERBSA-N	241.218	0.481	0	1	BCAF	
O=C(O)[C@]1(Cl)CCCC[C@@]1(O)C(=O)O	238740404	HQSXBKZUMWMOMT-HTQZYQBOSA-N	222.624	0.438	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)[C@H]1OCC[C@@H]31	587564016	XWRNESHYMWSUBB-NVNXEXLPSA-N	231.211	0.995	0	1	BCAF	
C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)N=O	958527416	VKMXVTLNUZXRBP-WDSKDSINSA-N	203.242	0.951	0	1	BCAF	
C[C@]1(C(=O)O)ON=C(c2ccccc2)[C@H]1C(=O)O	2356283767	ATHUMIFMCBNWTQ-UFBFGSQYSA-N	249.222	0.965	0	1	BCAF	
CCSCCC(=N)NCCC[C@H](N)C(=O)O	44713328	HAZXKSBWYNTCGM-QMMMGPOBSA-N	247.364	0.889	0	1	BCAF	in-vitro
O=C(c1ccon1)N1C[C@@H]2CNC[C@@H](C2)C1	114154349	KKMPKOQLJDEKSP-DTORHVGOSA-N	221.260	0.356	0	1	BCAF	
COCc1cc(O)n(-c2cc(C(=O)O)ccn2)n1	146845909	XRHOGEKRJFLZGA-UHFFFAOYSA-N	249.226	0.818	0	1	BCAF	
c1c[nH]c2nc(CC3OCCO3)nc-2n1	586909513	ZXFPGABTEYJSJX-UHFFFAOYSA-N	206.205	0.220	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cnccc2[nH]1	587236600	YGBJDLCBZJBMSC-NKWVEPMBSA-N	216.244	0.807	0	1	BCAF	
O=c1n(-c2ccccc2)cc2nc(O)[nH]n12	1857576181	TZEJYYHLBRQMMR-UHFFFAOYSA-N	216.200	0.519	0	1	BCAF	
CC(C)=C[C@@H]1C[C@H](C(=O)O)[C@@H]2CNC(=N)N12	2356507820	HTHPXYZWUCIUIR-VGMNWLOBSA-N	223.276	0.634	0	1	BCAF	
C[C@@H]1OC(=O)CC[C@@H](O)CC=C[C@H]1O	2356730336	YTPQADMIIIZGDS-XHNCKOQMSA-N	200.234	0.380	0	1	BCAF	
Cc1nc2n(Cc3ccccc3)[nH]nc-2c(=O)n1	104182994	ZLJABMWEJLPZSD-UHFFFAOYSA-N	241.254	0.823	0	3	BCAF	
CCC(=O)CO[P@@](=O)(O)OP(=O)(O)O	13491808	RGVRLDPGSDWVCN-UHFFFAOYSA-N	248.064	0.192	0	1	BCAF	
COC1=CC(=O)O[C@H]2O[C@@H](O)[C@@H](C)[C@@H]12	85546745	LJAOHLFTVVVALG-GXVAALLTSA-N	200.190	0.001	0	1	BCAF	
O=C1C[C@@H](O)[C@@H](O)c2cc3c(c(O)c21)COC3	139084491	KVULUBRLURDGGV-KOLCDFICSA-N	236.223	0.403	0	1	BCAF	
Cc1cccc(NCc2c[nH]c(=O)[nH]c2=O)c1	169335206	XPDZFSYTANXFKQ-UHFFFAOYSA-N	231.255	0.984	0	1	BCAF	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nc[nH]n1	195416387	ZGSGWCQMQQXMAI-XUTVFYLZSA-N	230.227	0.116	0	1	BCAF	
CC(C)[C@@](C)(O)c1nc2c[nH]c(=N)[nH]c-2n1	586885142	AABAMVODGKZZGW-SNVBAGLBSA-N	221.264	0.581	0	1	BCAF	
Cc1cc2c(O)nc(O)nc2nc1CC(=O)O	587560451	HYERFULVIUDYAS-UHFFFAOYSA-N	235.199	0.372	0	1	BCAF	
COC(=O)C=CCNC(=O)c1ccc[nH]1	2356790611	FTSCPAMOQAPEFU-UHFFFAOYSA-N	208.217	0.474	0	1	BCAF	
O=C(CP(=O)(O)O)Nc1nccs1	66098151	LFYOMNCPSRIJKI-UHFFFAOYSA-N	222.162	0.259	0	1	BCAF	
COC(=O)[C@@H]1[C@@H]2CC[C@@H]([C@@H]1C(=O)OC)N2N=O	102827263	JKMBIVPNXHVCBT-DKXJUACHSA-N	242.231	0.093	0	1	BCAF	
CC(C)(C)Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	103073214	HFMFDNQGGBDQES-UHFFFAOYSA-N	234.259	0.712	0	1	BCAF	
COc1nc(C)cc(OC(=O)N(C)C)n1	103197597	APJRGFLHSREXHO-UHFFFAOYSA-N	211.221	0.854	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@@H](/C=C/C)[C@H](O)[C@H]2O	238786156	ZVRUDYNVKYYNCW-JZSYEIFGSA-N	224.212	0.008	0	1	BCAF	
C[C@H](F)[C@@H](N)c1nc2cnnc(O)c2[nH]1	587123934	LLPZAAQXIIEGNY-WVZVXSGGSA-N	211.200	0.416	0	1	BCAF	
O=C(O)/C=C/C=C\c1nc2c(O)ncnc2[nH]1	587966960	FNSKZOOTAYEBRO-HSFFGMMNSA-N	232.199	0.713	0	1	BCAF	
O=C1OCC[C@]12CC[C@H](CO)C[C@H]2O	2356430711	ZLQFOZOXFCXESK-XKSSXDPKSA-N	200.234	0.073	0	1	BCAF	
COCN(C)c1nc(N(C)C)nc(N(C)C)n1	1634360	KEFZGWRGFATDGW-UHFFFAOYSA-N	240.311	0.044	0	1	BCAF	
Cc1cc2[nH]c(=O)c(=O)[nH]c2c2c1CN(C)CC2	13743342	AQXRNMKSWABMQI-UHFFFAOYSA-N	245.282	0.513	0	1	BCAF	
C[C@@H]([C@@H]1CCN[C@H](C(=O)O)C1)P(=O)(O)O	29313698	BMNHHHQYTKDVFF-XVMARJQXSA-N	237.192	0.005	0	1	BCAF	
Nc1coc(C(=O)N2C[C@H]3CNC[C@@H](C3)C2)c1	142052230	WYQZCYKTGAIARY-RKDXNWHRSA-N	235.287	0.543	0	1	BCAF	
C[C@H](NC[C@@H](N)P(=O)(O)O)c1ccccc1	653866719	LRYVOWVFITYCIO-WPRPVWTQSA-N	244.231	0.800	0	1	BCAF	
CS[C@@H]1NC(=O)[C@@](C)(SC)N(C)C1=O	2356442969	WCPLIKLNRAJXLF-YLWLKBPMSA-N	234.346	0.343	0	1	BCAF	
CC1(C)Oc2ccc(CO)cc2[C@@H](O)[C@H]1O	2356450539	ZACBNTNIKUDDES-GHMZBOCLSA-N	224.256	0.744	0	1	BCAF	
C[C@@H]1CCC[C@H](O)C=C[C@@H](O)C=CC(=O)O1	2356681851	HUZUQWCSNJQLCI-OUAUKWLOSA-N	226.272	0.936	0	1	BCAF	
CN(C)c1ccc(-c2nc(=O)[nH]c(=O)s2)cc1	1766913	QYPZHYAJLJYXIX-UHFFFAOYSA-N	249.295	0.925	0	1	BCAF	
CC1=CC[C@H](Nc2cc(=O)[nH]c(=O)[nH]2)C=C1	49110285	FGJUTFZGZRUASJ-MRVPVSSYSA-N	219.244	0.750	0	1	BCAF	
Cc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1F	586889313	KJZKUCJVTUNION-UWVGGRQHSA-N	240.234	0.397	0	1	BCAF	
C=C1NNC(=O)/C(=C\c2ccc(N)cc2)N1	958527467	WASNZGIVOSLXOI-UXBLZVDNSA-N	216.244	0.305	0	1	BCAF	
Cc1ccc([C@H]2NC(=N)CO[C@@H]2C(N)=O)cc1	1911571196	WDEZBTXJLSAHKG-MNOVXSKESA-N	233.271	0.487	0	1	BCAF	
COc1cccc(C[C@H]2CNC(=N)NC2=N)c1	13757715	FXSZBFQPEMALCX-VIFPVBQESA-N	232.287	0.959	0	1	BCAF	
CSCCC(NC(=O)CN)=C(O)O	69486929	NZDRMRLAYICQTO-UHFFFAOYSA-N	206.267	0.100	0	1	BCAF	endogenous,in-vitro
CC1(C)O[C@@H]2[C@@H]3SCCN3C[C@H](O)[C@H]2O1	254094679	YMPIJENZXNREPV-KZVJFYERSA-N	231.317	0.256	0	1	BCAF	
Cc1c(F)ccc2nc([C@H](O)[C@@H](O)CO)[nH]c12	586892673	UZOUKOJUCPOHJU-WCBMZHEXSA-N	240.234	0.397	0	1	BCAF	
COc1cncc(N)c1-c1nc2ncc[nH]c-2n1	587254075	KYHQUENIYDHKLA-UHFFFAOYSA-N	242.242	0.957	0	1	BCAF	
O=S1(=O)N[C@H](c2ccc(O)cc2)CCO1	12473020	GGBKNTQDZLPWHD-VIFPVBQESA-N	229.257	0.688	0	3	BCAF	
NCCCCNCCCN1CCOC1=O	1641917	IGKSIBGAHGEJBE-UHFFFAOYSA-N	215.297	0.157	0	1	BCAF	
CC(=N)NCC(F)(F)CC[C@@H](N)C(=O)O	13559432	JHORPELCGUCENR-ZCFIWIBFSA-N	223.223	0.401	0	1	BCAF	
O=c1cc2c(nn1-c1ccccc1)CCNCC2	45300342	UKKZYAYMENMDFZ-UHFFFAOYSA-N	241.294	0.921	0	1	BCAF	
CCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	261141008	NBKWLHXOEANVKP-OBPIAQAESA-N	245.363	0.647	0	1	BCAF	
O=C1C[C@H](n2nnc3ccccc32)[C@@H]2CO[C@@H]1O2	101092208	UTXWASRJXOSPDO-ZMLRMANQSA-N	245.238	0.687	0	1	BCAF	
O=C1CSC[C@@H](c2nc3cccnc3[nH]2)N1	587042206	JNYAYVIILMMGPL-ZETCQYMHSA-N	234.284	0.862	0	1	BCAF	
COc1cc(O)c2c(c1)[C@@H](O)[C@H](CO)CC2=O	2356697740	NRAJSFHOTNRJER-QTTZVWFDSA-N	238.239	0.629	0	1	BCAF	
C[C@]12C[C@]13C(=O)OCC3=C[C@]1(O)[C@@H](O)CC[C@H]12	2356720877	MFKNNUJZDWQTMD-UIEBZREJSA-N	236.267	0.382	0	1	BCAF	
CC=C[C@@H]1O[C@H](CCC)[C@H](O)[C@@]1(O)CO	2356827618	INOITUDKSXYOFJ-VPOLOUISSA-N	216.277	0.214	0	1	BCAF	
CCCOC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	100766047	NTZUGGMOGMTBFK-HXFLIBJXSA-N	228.244	0.818	0	3	BCAF	
O=C1c2nccnc2C(=O)N1c1nccs1	6737381	JTVILRNFIYSWPL-UHFFFAOYSA-N	232.224	0.734	0	1	BCAF	
CCC/C=C/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	13832738	RWJBIXKICDOPDQ-VOTSOKGWSA-N	248.286	0.774	0	1	BCAF	
CC(C)Cn1c(O)nc(=O)c2nccnc21	28001534	RLDUCQJMRMBIOI-UHFFFAOYSA-N	220.232	0.548	0	1	BCAF	
CCC(=O)[C@H](C)C(=O)SCCNC(C)=O	28709085	GDHGANMRDVHIRM-ZETCQYMHSA-N	231.317	0.998	0	1	BCAF	
COc1cc(/C=C/C(=O)OCCO)ccc1O	39020334	VAMUFYCYJZXXPO-HWKANZROSA-N	238.239	0.950	0	1	BCAF	
Cc1ccn2c(=O)c3cccn3c(=O)c12	299825008	UMNZUDYDIKGADO-UHFFFAOYSA-N	200.197	0.659	0	1	BCAF	
N[C@@H](N=O)c1cnc(OCC(F)F)cn1	957630175	GAFLBRCXMLXLIL-ZETCQYMHSA-N	218.163	0.844	0	1	BCAF	
CC(=O)[C@@](O)(Cc1ccccc1)[C@H](C)O	2356824437	GUVZCVVVWLKTCD-JOYOIKCWSA-N	208.257	0.930	0	1	BCAF	
O=C1NC(=O)[C@@]2(CCOc3ncc(F)cc32)N1	29545656	RCYPSXUKNDTEIM-JTQLQIEISA-N	237.190	0.038	0	1	BCAF	
CC[C@H](CO)N1C(=O)[C@H]2CSC[C@H]2C1=O	49052439	DEHNZRNSQCVHEO-PRJMDXOYSA-N	229.301	0.105	0	1	BCAF	
O=S1(=O)N=C(O)c2sccc2N1	40956226	UNAOACRYFCFFIQ-UHFFFAOYSA-N	204.232	0.723	0	1	BCAF	
N[C@H](CNC1CCCCC1)P(=O)(O)O	199159041	FCNVXOHFLIBILW-QMMMGPOBSA-N	222.225	0.371	0	1	BCAF	
CC(C)(CN)C(C)(C)C[C@@H](N)C(=O)O	584879812	RBTIFYFWDOUGNO-SSDOTTSWSA-N	202.298	0.800	0	1	BCAF	in-vitro
O[C@@]12N[C@@H](c3ccccc3)CN1CCS2	1857582896	JBYSGMHTZLJSKQ-GHMZBOCLSA-N	222.313	0.983	0	1	BCAF	
CC(=CCO)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H]1C	2356326644	YWPKCZZSHZEQGJ-LPEHRKFASA-N	228.288	0.874	0	1	BCAF	
C[C@@H](CO)[C@H](O)[C@@H](O)CC[C@@H](C)[C@H](C)O	2356465066	ZGFJGRZPUGTTQY-NMUGVGKYSA-N	220.309	0.134	0	1	BCAF	
Cc1ccc(N2C(=O)[C@H]3NN=C[C@@H]3C2=O)cc1	18166027	LNGNWDVRLUZNEK-UWVGGRQHSA-N	229.239	0.442	0	3	BCAF	
O=C(O)CNC(=O)c1ccc2cccnc2c1O	40828432	WLIOHDAQCIPKEZ-UHFFFAOYSA-N	246.222	0.755	0	1	BCAF	
C[C@@H]1C[C@H]1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	96273331	KPHRNXIFUJLFNL-CHWFTXMASA-N	208.305	0.710	0	1	BCAF	
O=C1c2cccnc2C(=O)[C@H]2SCCN[C@@H]12	102026074	VMAGNVGODYEGIN-KWQFWETISA-N	234.280	0.534	0	1	BCAF	
CC[C@@H](C)[C@]1(C)NC(=O)[C@H](C(C)=O)C1=O	103163228	CTPVTYUWAWWLOZ-HLEGCSNESA-N	211.261	0.695	0	1	BCAF	
NC1=NC(=O)/C(=C/c2ccc(O)cc2)N1	206155268	PZMLZQIKCWTTJV-YVMONPNESA-N	203.201	0.178	0	1	BCAF	
CCC[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@@H](O)[C@H]1O	238735742	BFIDNRPVSXOGQW-XGYGXWHZSA-N	244.287	0.131	0	1	BCAF	
Cc1c(F)ccc2nc([C@H](O)[C@H](O)CO)[nH]c12	586892669	UZOUKOJUCPOHJU-PSASIEDQSA-N	240.234	0.397	0	1	BCAF	
Cc1c(F)ccc2nc([C@@H](O)[C@H](O)CO)[nH]c12	586892671	UZOUKOJUCPOHJU-SCZZXKLOSA-N	240.234	0.397	0	1	BCAF	
Oc1nc(O)c2cc3c(nc2n1)CCC3	587561221	FRKZXTBYLOJYEH-UHFFFAOYSA-N	203.201	0.925	0	1	BCAF	
Cc1cncc2nc(COCC(=O)O)[nH]c12	587562779	FVEMMDHRBZUMFB-UHFFFAOYSA-N	221.216	0.868	0	1	BCAF	
C/C=C/CC[C@@H](O)CC(=O)NCC(=O)O	1561528223	PGQUGVFODSMRRP-UFUPEUMYSA-N	215.249	0.295	0	1	BCAF	
CN(C)C[C@H]1CN(n2cccc2)C(=O)O1	13472692	XYMAPCMELCHKGJ-VIFPVBQESA-N	209.249	0.507	0	1	BCAF	
N[C@@H](C(=O)O)c1cnn(O)c1-c1ccccc1	28713715	ZVXKNMJHGQMQTH-SECBINFHSA-N	233.227	0.872	0	1	BCAF	
CC(C)(O)Cc1cc(=O)c(O)c(Cl)c(=O)[nH]1	169544405	DOKRABNEIOVPKX-UHFFFAOYSA-N	245.662	0.408	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1CCC(=O)O	587560766	JXYADIKXJFLWIJ-UHFFFAOYSA-N	249.226	0.762	0	1	BCAF	
C[C@@H](O)C/C=C/CCC(=O)NCC(=O)O	1561528208	MZHCDUJLCXEEHT-UFUPEUMYSA-N	215.249	0.295	0	1	BCAF	
CCNC(=O)[C@H]1CCCN1C(C)(C)C(=O)NC	2356289924	DLMNUMUELITQMX-SECBINFHSA-N	241.335	0.112	0	1	BCAF	
Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21	150862	DFPYCCVFXMWMJM-UHFFFAOYSA-N	244.297	0.247	0	1	BCAF	in-vivo
Cc1nc2ncnn2c2c1CCN2CCCO	28014291	LNNYLMNECXRPQE-UHFFFAOYSA-N	233.275	0.178	0	1	BCAF	
OC[C@H](O)[C@@H](O)c1nc2ccc(F)c(F)c2[nH]1	586887580	FXVVGZOQNYNYGL-IMTBSYHQSA-N	244.197	0.228	0	1	BCAF	
CC1(C)[C@H](CCO)C[C@@H]1n1ccc(=O)[nH]c1=O	1861967	VGTUOOXWIVLHSR-BDAKNGLRSA-N	238.287	0.506	0	1	BCAF	
Nc1nc(N)c2ncn([C@H]3CC[C@H](CO)C3)c2n1	13220003	KYRWUVXJWUCGCC-BQBZGAKWSA-N	248.290	0.324	0	1	BCAF	
O=CN1CCOc2ccc(NC3=NCCN3)cc21	29345924	YQPQACVBEASTRB-UHFFFAOYSA-N	246.270	0.413	0	1	BCAF	
CCCC1(CCC)NC[C@@H](O)[C@H](O)[C@@H]1CO	89456074	GZJQITPDATVFSD-HBNTYKKESA-N	231.336	0.259	0	1	BCAF	
Nc1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12	377806532	RNYSNVDVTXZUTM-UHFFFAOYSA-N	236.642	0.966	0	1	BCAF	
COc1ccc2c(c1)NC=C(C(=O)O)[C]2N	2356827508	XBZAEXZJXFLCAZ-UHFFFAOYSA-N	219.220	0.928	0	1	BCAF	
Cc1[nH]cc([C@H](F)P(=O)(O)O)c(=O)c1O	27200153	RZGUCRDJLPXBAU-SSDOTTSWSA-N	237.123	0.535	0	1	BCAF	
NCC[C@H]1CNC([C@H]2COc3ccccc3O2)=N1	66167007	RNRSXUDDRUOAHJ-JOYOIKCWSA-N	247.298	0.546	0	1	BCAF	
Nc1nonc1-c1nc2cc[nH]cc-2n1	101041657	WCKMSLQUHDLTQQ-UHFFFAOYSA-N	202.177	0.542	0	1	BCAF	
C[C@@H]1CC(=O)[C@H]2C[C@]3(C)[C@H](O)C[C@@]2(O)[C@H]13	238735886	JNPHSTNWTXPSFQ-LIBSUMNQSA-N	210.273	0.733	0	1	BCAF	
CC1=C2N=C(N)N=C2[C@@H]2C(=NC(=N)N2C)C=C1	238737993	XTWSTGXEQJLJBS-VIFPVBQESA-N	228.259	0.289	0	1	BCAF	
Cc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1F	586889310	KJZKUCJVTUNION-NXEZZACHSA-N	240.234	0.397	0	1	BCAF	
N=c1ccc(Cc2nc3cc(=N)[nH]cc3[nH]2)c[nH]1	587255152	ZYMZKJWPUFUOFL-UHFFFAOYSA-N	240.270	0.769	0	1	BCAF	
NCCNC(=O)c1c(O)oc2ccccc2c1=O	2470319	ZAVMHCZCLOGPAJ-UHFFFAOYSA-N	248.238	0.187	0	1	BCAF	
C[C@H]1NCC[C@H](CC(=O)O)[C@@H]1CC(=O)O	12671739	QACOOJQHEYNJEN-BWZBUEFSSA-N	215.249	0.550	0	1	BCAF	
O=c1cc(CO)cc2n1C[C@@H]1CNC[C@@H]2C1	101044503	XEGIBXIZNONLNZ-UWVGGRQHSA-N	220.272	0.047	0	1	BCAF	
CN1C=CN(CCCS(C)(=O)=O)/C1=C\N=O	148134157	ITNKROCVYZUUDK-HJWRWDBZSA-N	245.304	0.705	0	1	BCAF	
N=c1[nH]cc2nc([C@H](N)c3ccsc3)nc-2[nH]1	587027940	USMSVHGVIUJTKR-SSDOTTSWSA-N	246.299	0.827	0	1	BCAF	
CCN1CCc2cc3c(O)nc(O)nc3nc2C1	587559412	YESZPBPCOUTCGO-UHFFFAOYSA-N	246.270	0.814	0	1	BCAF	
C=C1C=C(SCC(=O)O)N2NC=NC2=N1	957853826	VPERSAMNWYKZNF-UHFFFAOYSA-N	224.245	0.377	0	1	BCAF	
CCCC=C1OC(=O)[C@@H]2[C@@H]1CC[C@H](O)[C@H]2O	2356450994	QRVHUUNKDBVOOC-JZSSXWJLSA-N	226.272	0.975	0	1	BCAF	
CCc1nc2sc(S(N)(=O)=O)nn2c1C	28224142	NVAYAKVOONAHOV-UHFFFAOYSA-N	246.317	0.309	0	1	BCAF	
Cc1ccc2c(c1)C(=O)NCC(=O)N2C	33624697	NJTJXKLVGGVKRN-UHFFFAOYSA-N	204.229	0.701	0	1	BCAF	
CN(C)C(=O)n1nnc(CCc2ccccc2)n1	40834971	LTQAGBUYSHHPOW-UHFFFAOYSA-N	245.286	0.988	0	1	BCAF	
CC1=C[C@]2(C)O[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]2N=C1	100059887	WONHXFFEUTVEGY-NHRVJRKFSA-N	234.255	0.158	0	1	BCAF	
N[C@H](C(=O)O)[C@H]1CC(O)=NN1Cc1ccccc1	103265511	VXVABNPSPHUZHX-KOLCDFICSA-N	249.270	0.544	0	1	BCAF	
OC1(c2nc3cncnc3[nH]2)CCOCC1	586913117	IKCPISYHUYNEKE-UHFFFAOYSA-N	220.232	0.351	0	1	BCAF	
C[C@H](O)[C@@H](C)OC(=O)[C@H](O)Cc1ccccc1	2356658488	UHCVHIWAANFGCC-HOSYDEDBSA-N	238.283	0.903	0	1	BCAF	
COc1ccc(C2=CC(=O)N(CCN)C2)cc1	206061955	LZGIUCLKICQXAZ-UHFFFAOYSA-N	232.283	0.880	0	3	BCAF	
CO[C@@H]1O[C@@H](C)C[C@]2(OC(=O)O[C@H]2C)[C@@H]1O	13310217	SIPAIUPZIOADCS-JAFYTLJUSA-N	232.232	0.423	0	1	BCAF	
COc1ccccc1[C@@H](O)P(=O)(O)O	13441040	KTPRMXXHCZTHQH-QMMMGPOBSA-N	218.145	0.864	0	1	BCAF	
Nc1nc2ccnc(-c3ccc[n+]([O-])c3)n2n1	28245248	QJTLWNQOFNIVDW-UHFFFAOYSA-N	228.215	0.007	0	1	BCAF	
O=C1NCCc2[nH]c(-c3ccncn3)cc21	28970215	GTYLLXBCKBBAHV-UHFFFAOYSA-N	214.228	0.758	0	1	BCAF	
COC1=CC(=O)O[C@@H](/C=C/C(=O)O)[C@H]1C	40861781	GJUNORWHWDKCEM-OHUBKANTSA-N	212.201	0.719	0	1	BCAF	
CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccco1	45285834	BRRYVXCKMZYWOQ-SECBINFHSA-N	235.243	0.654	0	1	BCAF	
Cc1ccc2c(c1)N1CCNCC[C@@H]1NC2=O	45339406	ZNXTUFJZAOLJDS-GFCCVEGCSA-N	231.299	0.864	0	1	BCAF	
C[C@]1(c2cccc(O)c2)NNC(=O)CO1	98084845	TUITUIWAVUZKLG-JTQLQIEISA-N	208.217	0.216	0	1	BCAF	
CCCCCCNC(=O)n1cnc(N)n1	1772615956	HIKMYYYAGZBONX-UHFFFAOYSA-N	211.269	0.998	0	1	BCAF	
CN(C)C(=O)N[C@@H](c1ccccc1)n1cnnn1	1857580039	JJRBMUWXQABZHC-SNVBAGLBSA-N	246.274	0.491	0	1	BCAF	
COc1cc([C@H](O)CCCCO)oc(=O)c1	2356381158	BLPGDHPHQAVVJJ-SECBINFHSA-N	228.244	0.844	0	1	BCAF	
COC[C@H](COS(N)(=O)=O)C(C)C	12471246	GAOLMYRKNHDZRF-SSDOTTSWSA-N	211.283	0.125	0	3	BCAF	
CONC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C	28336458	LPQNEULZIYUULG-NSHDSACASA-N	238.287	0.556	0	1	BCAF	
C[C@H]1COCc2cn(nn2)CCCC(=O)N1	95662297	OLSZDZWQGOIPRP-QMMMGPOBSA-N	224.264	0.093	0	1	BCAF	
CC[C@H](C)[C@H](N)C(=O)NC(CC(=O)O)=C(O)O	100387000	IYCTVLIARMANPW-XNCJUZBTSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
C[C@@H](F)[C@@H](N)c1nc2c(N)ncnc2[nH]1	587125556	SGUJKMCPSYXRBD-QWWZWVQMSA-N	210.216	0.293	0	1	BCAF	
COCC1=CC(=O)N2CC[C@@H](OC)[C@@]12OC	2356421874	XYBQMIIKSZQHMT-KOLCDFICSA-N	227.260	0.163	0	1	BCAF	
O=C(O)C=CC=CCCC[C@@H](O)CO	2356799389	UKEJNPOKFAQIRU-SECBINFHSA-N	200.234	0.707	0	1	BCAF	
C[S@@](=O)c1ccccc1NCC1=NCCN1	13473755	ISEQCXURNCTUCR-INIZCTEOSA-N	237.328	0.838	0	1	BCAF	
C[C@H](O)[C@H](O)C[C@@H]1OC(=O)c2c(O)cccc21	14917046	OZCHPBNVKNAWHM-QUNWWBBNSA-N	238.239	0.736	0	1	BCAF	
c1ccc(-n2cc(-c3nnn[nH]3)nn2)cc1	95250237	RFUSFDHSBQIVTG-UHFFFAOYSA-N	213.204	0.447	0	1	BCAF	
CC[C@@H](C)[C@H](N)C(=O)NC(CC(=O)O)=C(O)O	100386997	IYCTVLIARMANPW-XRGYYRRGSA-N	246.263	0.236	0	1	BCAF	endogenous,in-vitro
COc1cc2c(c(O)c1OC)CCNC2=O	139014564	KUWMSOCPMNRPRI-UHFFFAOYSA-N	223.228	0.695	0	1	BCAF	
CCCCNC1=N[C@@H]2C[C@H](C)[C@H](O)[C@H](O)[C@H]2O1	261145077	NSMUZJFVLPCEBO-SSRBZLIGSA-N	242.319	0.261	0	1	BCAF	
Fc1ccc(-n2nnnc2Nn2cnnc2)cc1	1857745663	GMKOBNPFHPAJHX-UHFFFAOYSA-N	246.209	0.268	0	1	BCAF	
COc1ccc2c(c1)OC(=O)N[C@]2(C)C(N)=O	1911584939	WIAWTYOTEHUPAP-NSHDSACASA-N	236.227	0.498	0	1	BCAF	
COC(=O)C1=CC[C@H](O)[C@@H]2C(CO)=CC[C@H]12	2356761365	CGCRMVKOKHYOOX-DVVUODLYSA-N	224.256	0.405	0	1	BCAF	
Nc1ccc2c(c1)NC(=O)[C@@H]1CCCN1C2=O	5581908	RAXSZUBJYAGQTM-JTQLQIEISA-N	231.255	0.826	0	1	BCAF	
Nc1ccnc2c1ncn2[C@H]1CC[C@H](CO)O1	27328547	XBERBBHLXKDBNU-VXNVDRBHSA-N	234.259	0.683	0	1	BCAF	
CCC(=O)c1nnc2c(C(N)=O)cnn2c1CC	169347820	OCACRLWRDIOMKB-UHFFFAOYSA-N	247.258	0.378	0	1	BCAF	
CNC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1	299857988	FYQRBLGGKLIYRQ-WAYWQWQTSA-N	247.254	0.026	0	1	BCAF	
Cn1cncc1-c1ccc2c(O)nc(O)nc2n1	587556662	CEDRZDUVOOFPOE-UHFFFAOYSA-N	243.226	0.837	0	1	BCAF	
O=C(O)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21	587561295	PFZNZACZSMZZGH-SCSAIBSYSA-N	233.183	0.160	0	1	BCAF	
CC(=O)[C@@H]1Oc2cc(O)cc(O)c2C[C@H]1O	2356415498	NCWNPMLWLHPEHL-KOLCDFICSA-N	224.212	0.351	0	1	BCAF	
O=C1c2nccnc2C(=O)N1Cc1ccco1	13366887	VPDXZMCKHGADIA-UHFFFAOYSA-N	229.195	0.866	0	1	BCAF	
OCCCCn1cnc2c1NC=NC[C@@H]2O	13807446	UPNSOYIVDGMGLC-QMMMGPOBSA-N	224.264	0.143	0	1	BCAF	
CNC(=S)n1nc(-c2cccs2)nc1N	26819399	ITMFFGCMNZXSSG-UHFFFAOYSA-N	239.329	0.941	0	1	BCAF	
CCCC1=C(CO)C(OC)=C[C@H](O)O1	40849156	PNESTIDLKFVVIG-SNVBAGLBSA-N	200.234	0.912	0	1	BCAF	
Nc1nccc2ccc(C[C@@H](N)C(=O)O)cc12	80316094	IFFBNDWTLOCJIQ-SNVBAGLBSA-N	231.255	0.771	0	1	BCAF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)C[C@@H]1N2C	140305475	ZBNGGJNWFWYOJK-WYUUTHIRSA-N	241.287	0.716	0	1	BCAF	
CC[C@@H]1C(=O)N2C[C@H](SCCN)C[C@@H]12	263614488	LFNFBQLWCFOSII-VGMNWLOBSA-N	214.334	0.688	0	1	BCAF	in-vitro
COc1cc(/C=C/C(=O)NCCO)ccc1O	103206044	JECKOUMZQKJMNV-HWKANZROSA-N	237.255	0.523	0	1	BCAF	
COC1=C(OC)[C@H](O)C([C@@H](C)C(C)=O)=C[C@H]1O	2356721955	UJZDFPDTYYDIPI-WQGWLQIFSA-N	242.271	0.378	0	1	BCAF	
CC[C@H](O)C[C@H](O)[C@H]1CC(OC)=CC(=O)O1	2356722816	QPHDBTAGXJAYBS-UJNFCWOMSA-N	230.260	0.354	0	1	BCAF	
CCNC(=O)CCc1nc2cc(N)c(N)cc2[nH]1	587229796	DFAPBBRJKKFDOE-UHFFFAOYSA-N	247.302	0.796	0	1	BCAF	
Nc1cnc(-c2nc3c(O)nccc3[nH]2)nc1	587252195	AAKPGOFHXLPEMK-UHFFFAOYSA-N	228.215	0.703	0	1	BCAF	
O=C(O)/C=C1/NN(CCO)C(=O)c2ccccc21	957698189	FGLRVTPCWIPVEV-JXMROGBWSA-N	248.238	0.065	0	1	BCAF	
Cc1cc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)on1	169711262	KOYCSOIOHQVBIN-UWVGGRQHSA-N	235.287	0.665	0	1	BCAF	
CC(C)[C@H](CCN(O)C=O)P(=O)(O)O	13644225	DFKLUTJHAPCQBM-ZETCQYMHSA-N	225.181	0.426	0	1	BCAF	
CN1C(=O)c2cccn2[C@@H](CC(=O)O)C1=O	13781485	HMYCWKYXWDFWQM-ZETCQYMHSA-N	222.200	0.116	0	1	BCAF	
Cc1nn(C)c2c1N=CN1C[C@H](C)N=C21	27524174	KQZHDUGJLSEGCD-LURJTMIESA-N	203.249	0.853	0	1	BCAF	
O=C1C=C(CO)/C(=C\c2ccc(CO)o2)O1	36426824	RTTHKBLJLSXUPX-ONNFQVAWSA-N	222.196	0.588	0	1	BCAF	
Cn1nc(-c2nc3ncc[nH]c-3n2)c(F)c1O	587155492	MLKIRAMLPWFHON-UHFFFAOYSA-N	234.194	0.550	0	1	BCAF	
N[C@]1(c2nc3ccnc(O)c3[nH]2)CCOC1	587248226	IUYIFXLHBVOBOV-SNVBAGLBSA-N	220.232	0.238	0	1	BCAF	
CC(=O)CCc1cnc2nc(O)nc(O)c2c1	587561614	SSHLAUMQVDEFRA-UHFFFAOYSA-N	233.227	0.958	0	1	BCAF	
COC(=O)[C@@H](CC(=O)c1cccnc1)N=O	958080157	YZHFOSAGTFJJSF-MRVPVSSYSA-N	222.200	0.962	0	1	BCAF	
CCC(=O)CC(=O)N[C@H]1CCCCC1=O	1857582582	QQKGNWGJDKDESC-VIFPVBQESA-N	211.261	0.984	0	1	BCAF	
C[n+]1cccc(-c2nccc3nc(N)nn23)c1	28241547	DQYLTETWNVOCRS-UHFFFAOYSA-N	227.251	0.198	0	1	BCAF	
C[C@@H](COC[C@@H](C)N)OC[C@@H](C)OC[C@@H](C)N	34475881	WTFAGPBUAGFMQX-WISYIIOYSA-N	248.367	0.508	0	1	BCAF	
NC1=NC=N[C@@H]2[C@H]1C=NN2CCc1ccccc1	49933161	OEQDOGWOKIILDM-AAEUAGOBSA-N	241.298	0.872	0	1	BCAF	
NCC[C@H]1CNC(NC(C2CC2)C2CC2)=N1	66166926	VFMUCIFOFQPLDP-JTQLQIEISA-N	222.336	0.441	0	1	BCAF	
CSCCC(NC(=O)[C@H](C)N)=C(O)O	100385828	SGUOGGPCQSHBHV-YFKPBYRVSA-N	220.294	0.488	0	1	BCAF	endogenous,in-vitro
COC(=O)[C@H](O)/C=C(/C)[C@H]1CC(=O)OC1(C)C	238784521	IRUXDHBVSOQBPN-XOPPAYCJSA-N	242.271	0.808	0	1	BCAF	
CN1C(=O)/C(=C\c2ccc(O)nc2)N(C)C1=S	474609637	RRJZJNPWSWEXKX-VMPITWQZSA-N	249.295	0.817	0	1	BCAF	
N=c1cc[nH]cc1-c1nc2cnnc(O)c2[nH]1	587250321	ZZTJIGOOXFCTKW-UHFFFAOYSA-N	228.215	0.533	0	1	BCAF	
COc1ccc([C@@H](O)c2no[n+]([O-])c2C)cc1	6520625	BUWLLWFNWMQUMX-LLVKDONJSA-N	236.227	0.707	0	1	BCAF	
CNC[C@H](NC(C)=O)C(=O)NCc1ccccc1	29554692	GIYUEBOTOXYJAD-LBPRGKRZSA-N	249.314	0.027	0	1	BCAF	
CCC/C=C1\OC(=O)[C@H]2[C@@H]1CC[C@H](O)[C@H]2O	85646344	QRVHUUNKDBVOOC-QQGJAPQWSA-N	226.272	0.975	0	1	BCAF	biogenic,in-vitro
CC[C@@H]1C(=O)S[C@H]2N(C)C=CN2C1=O	100703527	ZLSDMBVNBSATKF-RCOVLWMOSA-N	212.274	0.815	0	1	BCAF	
O=C1Nc2ccc(N3CCNCC3)cc2C1=O	169697451	VPQHXHQBQSADIF-UHFFFAOYSA-N	231.255	0.231	0	1	BCAF	
Nc1ncnc2[nH]c([C@@H](O)C3CCOCC3)nc12	586916344	LLGJDFMLNQSECN-QMMMGPOBSA-N	249.274	0.395	0	1	BCAF	
COc1cc(N2N=C(C)CC2=O)nc(OC)n1	653793221	LSECYOMKRVVOEP-UHFFFAOYSA-N	236.231	0.606	0	1	BCAF	
Cc1c(-c2nc[nH]c3nccc2-3)nnn1CCN	1857541171	OWQGKCYBZSDTDO-UHFFFAOYSA-N	243.274	0.435	0	1	BCAF	
CCCCN=c1[nH]c(=N)[nH]c2c1CCN(C)C2	1857652981	JRJJSSSMNLDDOJ-UHFFFAOYSA-N	235.335	0.511	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C(=C[C@@H]1O)C(=O)O[C@@H]2C	2356520637	UNUOWDGIBRAPFZ-CUJWVEQBSA-N	210.229	0.563	0	1	BCAF	
N=C(N)n1ncc(Cl)c(Cl)c1=O	17191772	YAGCOWBYHDUDEG-UHFFFAOYSA-N	207.020	0.292	0	1	BCAF	
CC[N+]1=C2SC=NN2C(=O)[C@H](C)C1=O	100771846	YMINNZLLIBLHEL-RXMQYKEDSA-N	212.254	0.070	0	1	BCAF	
Nc1nc(-c2ccc(P(=O)(O)O)o2)co1	169321419	MTYJWXNZEDSOMC-UHFFFAOYSA-N	230.116	0.320	0	1	BCAF	
COC(=O)c1cnn2c1[nH][n+](=O)c1ccccc12	514290506	ASGFAWZELWBIOH-UHFFFAOYSA-O	245.218	0.517	0	1	BCAF	
C[C@H](F)[C@H](N)c1nc2c(O)ncnc2[nH]1	587125107	QXZWJGYTBROGBZ-IMJSIDKUSA-N	211.200	0.416	0	1	BCAF	
O=C(O)[C@H]1[C@H](c2nc3cnccc3[nH]2)[C@H]1C(=O)O	587970869	NROSKMRHOZMPPT-WHUPJOBBSA-N	247.210	0.457	0	1	BCAF	
COC(=O)c1c(C)[n+]([O-])c2ccc(C)cc2[n+]1[O-]	6034408	LIZSZYHQMOPYBG-UHFFFAOYSA-N	248.238	0.510	0	1	BCAF	
CCOC(=O)c1nc(O)c2c(C)noc2n1	21365041	CJRKNMHZSIVXCN-UHFFFAOYSA-N	223.188	0.809	0	1	BCAF	
O=C(CN1CCOCC1)N[C@H]1C[C@@H]2CC[C@@H]1C2	101011635	BPHJLOHQZJTDNP-UTUOFQBUSA-N	238.331	0.623	0	1	BCAF	
C[C@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2	102949980	MKACOZKGXOEJCF-IYYTYJHQSA-N	246.266	0.500	0	1	BCAF	
CCO[P@@](=O)(O)C1=NN[C@](C)(C(=O)O)C1	169336173	JRVAOJZOEZCXHD-ZETCQYMHSA-N	236.164	0.358	0	1	BCAF	
COC[C@@]12CC[C@@H]([C@@H](C(=O)OC)C1)N2N=O	169354001	ZNTCTLMHACCBJR-OYNCUSHFSA-N	228.248	0.710	0	1	BCAF	
CN(C)CCCCNCCCNC(=O)CN=O	169691177	HWAAFEVHHSGKAQ-UHFFFAOYSA-N	244.339	0.191	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@H]2[C@H](CCO)CO[C@H]2O1	238756448	VXIIRJCZVXPOSH-NMUGVGKYSA-N	216.277	0.517	0	1	BCAF	
CN1CCCN(C[C@H]2CCOC2)/C1=C/[N+](=O)[O-]	299847505	LDVDHOMQNLADIE-MXBGMFSPSA-N	241.291	0.736	0	1	BCAF	
Nc1cc2nc([C@@]3(N)CCOC3)[nH]c2cc1N	587248106	CZBRXIUEVPCUEQ-LLVKDONJSA-N	233.275	0.302	0	1	BCAF	
COc1cncc2nc([C@]3(N)CCOC3)[nH]c12	587248871	YHWQPIUVGIFHQT-NSHDSACASA-N	234.259	0.541	0	1	BCAF	
CC(C)N1C(=O)NC2NC(=O)N(C(C)C)C21	5732585	GIKONMCOJUDYKE-UHFFFAOYSA-N	226.280	0.506	0	3	BCAF	
C[C@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O	1095418	FFHPXOJTVQDVMO-QYNIQEEDSA-N	235.247	0.077	0	1	BCAF	
C[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O	26169018	HFEMSXUDDXCQCC-YUMQZZPRSA-N	243.259	0.563	0	1	BCAF	
O=c1[nH]cnc2c1ncn2C[C@H]1CC[C@H](CO)C1	28635128	MGKJAPCDVKRLEI-IUCAKERBSA-N	248.286	0.528	0	1	BCAF	
COc1nc(Cl)nc(C)c1CCO	49070272	ZGDFKJBLOBDGSM-UHFFFAOYSA-N	202.641	0.982	0	1	BCAF	
NC(=O)N1CC[C@H](O)[C@@H]1Cc1cccnc1	96200474	ANSYAMCQUHSKNP-UWVGGRQHSA-N	221.260	0.138	0	1	BCAF	
C[C@@]1(c2ccc(O)cc2)NNC(=O)CO1	98084848	GKJYQBFMKOVBMW-SNVBAGLBSA-N	208.217	0.216	0	1	BCAF	
CC(C)CO[P@@](C)(=O)OC[C@H](N)C(=O)O	98209381	LKLIFUVJCVCJGG-NZFNHWASSA-N	239.208	0.910	0	1	BCAF	in-vitro
CN(C)C(=O)c1c(O)c2ccccc2n(C)c1=O	100766543	ZXYXSSAQRIDPLX-UHFFFAOYSA-N	246.266	0.946	0	1	BCAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H]([C@@H]1C(=O)OC)N2N=O	102827265	JKMBIVPNXHVCBT-XAMCCFCMSA-N	242.231	0.093	0	1	BCAF	
O[C@@H]1CSc2[nH]c3ccccc3[n+]2C1	137286510	BLOJMWLHCBDQHM-ZETCQYMHSA-O	207.278	0.922	0	1	BCAF	
O=C(CN1CCOCC1)N[C@@H]1C[C@@H]2CC[C@@H]1C2	169305471	BPHJLOHQZJTDNP-IJLUTSLNSA-N	238.331	0.623	0	1	BCAF	
Cc1nccc2[nH]c(-c3cnc(N)nc3O)nc12	587253256	GBYQHVJMDOEXKW-UHFFFAOYSA-N	242.242	1.011	0	1	BCAF	
C[C@@H](Cc1ccc2c(O)nc(O)nc2n1)C(=O)O	587560130	BYGHWWXSXTVHEK-YFKPBYRVSA-N	249.226	0.699	0	1	BCAF	
C=C1OC(=O)C2=C1O[C@H](/C=C/C)[C@H](O)[C@H]2O	888075788	ZVRUDYNVKYYNCW-ARSAUOKZSA-N	224.212	0.008	0	1	BCAF	
O=C(O)CO/C=C1/NC(=O)c2ccccc2N1	957725141	CWQVMUCTEVTFLY-WEVVVXLNSA-N	234.211	0.742	0	1	BCAF	
CCn1c(=O)sn(-c2c(C)noc2C)c1=O	1911572940	HMRPIYSKWTXEHW-UHFFFAOYSA-N	241.272	0.685	0	1	BCAF	
CCCC(=O)[C@H](C)NC(=O)CC[C@@H](N)C(=O)O	2356625559	PYSJONOJEKCVCZ-JGVFFNPUSA-N	244.291	0.052	0	1	BCAF	
CC(=O)N[C@@H]1CC[C@@H]2[C@H](OC(C)=O)CCN2C1	968229	UQNSGOYQGBXKSN-IJLUTSLNSA-N	240.303	0.291	0	1	BCAF	biogenic
Nc1nc(=O)n([C@@H]2CC[C@H](CO)S2)cc1F	6524251	BAWRQSYFRBPSPK-VDTYLAMSSA-N	245.279	0.351	0	1	BCAF	
CC(=S)NCCCC[C@H](N)C(=O)O	98209453	SLVMGVMSUOULGW-ZETCQYMHSA-N	204.295	0.506	0	1	BCAF	in-vitro
COC[C@@H]1O[C@H]2O[C@H](C)O[C@H]2[C@H](OC)[C@H]1OC	238780735	CETPYLXYLWMKEZ-SKHVAJMDSA-N	248.275	0.149	0	1	BCAF	
C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O	299856557	CTKOBEGVTXMWHC-ALCCZGGFSA-N	248.238	0.755	0	1	BCAF	
CC(C)COc1cc(=O)n(C)c(=O)n1C	584904749	NBDGERYKSQRETJ-UHFFFAOYSA-N	212.249	0.119	0	1	BCAF	in-vitro
C[C@H](O)C[C@H]1OC(=O)c2c(O)cccc2[C@@H]1O	2356847801	OZPPUNAJNKTRIL-OIVXANJASA-N	238.239	0.736	0	1	BCAF	
CC(C)C(=O)COc1nc(N)nc2[nH]cnc12	3814457	BEXUQVHWMLPYKY-UHFFFAOYSA-N	235.247	0.539	0	1	BCAF	in-vivo
C[C@@H]1C[C@H](CP(=O)(O)O)C[C@H](C(=O)O)N1	13650385	BYXPJIAFWROAPG-DSYKOEDSSA-N	237.192	0.005	0	1	BCAF	
O=C([C@H]1C[C@@H]1F)N1C[C@@H]2CNC[C@H](C2)C1	101688928	FAEVMLINNNVLLK-XKNYDFJKSA-N	212.268	0.412	0	1	BCAF	
Cc1c(O)c(Br)c(CO)c[n+]1[O-]	169325124	IVNXWEPOCMJOLA-UHFFFAOYSA-N	234.049	0.589	0	1	BCAF	
C[C@@H]1C[C@@H](O)C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1	205799788	IYYITHHIGWSWAF-KIQHMAAQSA-N	244.287	0.131	0	1	BCAF	
CC(C)(C)CNc1ncc(C(N)=O)c(N)n1	584905013	PYEPYUBHFUICHO-UHFFFAOYSA-N	223.280	0.616	0	1	BCAF	in-vitro
O=C(O)COCc1nc2c(Cl)ncnc2[nH]1	587563639	VWPPPJGKPVMWMD-UHFFFAOYSA-N	242.622	0.608	0	1	BCAF	
CC(C)CC1=CN[C@@H](CCC(N)=O)C(=O)N1	2356328441	VBSSYYRKWADWMM-VIFPVBQESA-N	225.292	0.227	0	1	BCAF	
CC=C(C)C(=O)O[C@H]1C[C@H]2C(CO)=CCN2C1	2356329991	NTPPHLOCCPNXRD-RYUDHWBXSA-N	237.299	0.871	0	1	BCAF	
CC=CCC[S@](=O)C[C@@H](N)C(=O)O	2356615411	DQSWMMDCLPVZJS-UHLUBPPHSA-N	205.279	0.113	0	1	BCAF	
COC(=O)c1cccc(-n2nnnc2S)c1	6520446	BEXIVSUZVLUCJF-UHFFFAOYSA-N	236.256	0.738	0	3	BCAF	
O=C(O)c1nc(-c2ccco2)[nH]c(=O)c1O	3582036	PAQPHTZYNPKGGZ-UHFFFAOYSA-N	222.156	0.434	0	1	BCAF	
O=C1CC[C@@H]2N1CC(=O)N2c1ccccc1	29058288	DZRZZQCSSLBPTD-SNVBAGLBSA-N	216.240	0.982	0	1	BCAF	
Cc1onc(O)c1[C@@H](C(=O)O)N(C)C	89454886	LODGDZBYLCLXJT-LURJTMIESA-N	200.194	0.376	0	1	BCAF	
COC(=O)[C@@H](N)Cc1nc[nH]c1Cl	299830241	LZTFBUFUWPPOGY-BYPYZUCNSA-N	203.629	0.106	0	1	BCAF	
OC[C@@H](O)[C@@H](O)c1nc2cccc(F)c2[nH]1	586889191	JVLOZUYHALVTAQ-VXNVDRBHSA-N	226.207	0.089	0	1	BCAF	
O[C@H](c1nc2cncnc2[nH]1)C1CCOCC1	586915660	GMPAJHUGKKMUPF-VIFPVBQESA-N	234.259	0.813	0	1	BCAF	
C[C@@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)N1C	1857613811	BGOPHPXMJQZZQM-HJQYOEGKSA-N	207.273	0.783	0	1	BCAF	
CN1CCC2=C(C1)C(N)=C[C](N(C)C)N2	2356813585	CRZPWWLCLRDMKT-UHFFFAOYSA-N	207.301	0.073	0	1	BCAF	
C[C@@]12C(=O)N(n3cnnc3)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1	13153477	LAMGAFNICYTMLQ-SREGZZRCSA-N	244.254	0.111	0	1	BCAF	
C[C@@H](NC(=O)C(F)(F)F)C(=O)CCC(=O)O	71342056	HAQYCXKTMAFEDN-SCSAIBSYSA-N	241.165	0.487	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccco2)N2CCC[C@@H]12	96939102	ISBKFDONRSMRAR-CBAPKCEASA-N	220.228	0.442	0	1	BCAF	
CCOC(=O)C(=O)CCC(=O)C(=O)OCC	169712684	AOIHRPNYCKCWRZ-UHFFFAOYSA-N	230.216	0.031	0	1	BCAF	
COC(=O)[C@@]12C(=O)C[C@@H]3CC[C@H]1[C@@]32C(=O)OC	195508578	GEVGDEQNKZETAZ-LKYFNJRKSA-N	238.239	0.318	0	1	BCAF	
C[C@@H](O)/C=C\[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O	238784044	SLETUNZSOAVNDN-FZEOSKPXSA-N	244.331	0.442	0	1	BCAF	
COC(=O)[C@]1(O)CC(=O)Nc2ccccc21	238785641	OZWSOBWCHPCQBB-NSHDSACASA-N	221.212	0.389	0	1	BCAF	
COC(=O)c1ccc(OS(=O)(=O)O)cc1	535386620	IBEAHXYYSZWGED-UHFFFAOYSA-N	232.213	0.655	0	1	BCAF	in-vitro
NCCOCc1nc2ccc([C@@H](N)N=O)cc2[nH]1	587244351	CZAHYSSPJIXIHO-NSHDSACASA-N	249.274	0.762	0	1	BCAF	
Oc1nc(O)c2ccc([C@@H]3CCOC3)nc2n1	587563733	WMGPTVJSPRWBGZ-ZCFIWIBFSA-N	233.227	0.940	0	1	BCAF	
Cc1ccc(N2N=C(C(=O)O)C(=O)CC2=O)cc1	957741131	IZIWNWAHLYYBEK-UHFFFAOYSA-N	246.222	0.741	0	1	BCAF	
N[C@H](Cc1c(CCO)[nH]c2ccccc12)C(=O)O	2356785373	ACVXZUFHXRGNGB-SNVBAGLBSA-N	248.282	0.657	0	1	BCAF	
CO[C@H]1O[C@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@@H]12	14963382	GSNRIRGBWBCNKC-ZEBDFXRSSA-N	218.249	0.259	0	1	BCAF	
CCCCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	27098073	NBKWLHXOEANVKP-SYLRKERUSA-N	245.363	0.647	0	1	BCAF	
Nc1nc2[nH]c(Cc3ccco3)nc2c(=O)[nH]1	27752676	QWMAETSCDIEUHQ-UHFFFAOYSA-N	231.215	0.412	0	1	BCAF	
CNC(=O)Nc1ccccc1[C@H]1OC(=O)NC1=O	27861840	HDAZMONPDJYAMT-MRVPVSSYSA-N	249.226	0.745	0	1	BCAF	
N[C@@H](CNC(=O)C(F)F)C(=O)c1ccccc1	45498517	PTAMTUDGAOSASG-QMMMGPOBSA-N	242.225	0.578	0	1	BCAF	
CCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	64512308	KZNITJZWUZAUID-XGEHTFHBSA-N	227.260	0.391	0	1	BCAF	
CC(C)(C)OC(=O)N[C@H](CCOCN)C(=O)O	95535196	JSXUDLNGIKKESM-SSDOTTSWSA-N	248.279	0.287	0	1	BCAF	
O=C(c1cc(F)co1)N1C[C@H]2CNC[C@@H]2C1	95580244	PLQXXAVXCSTSDP-HTQZYQBOSA-N	224.235	0.710	0	1	BCAF	
CCC[C@H]1OC(=O)[C@@H](O)CCC=C[C@@H](O)[C@@H]1O	255223434	KQJGPGHQDDZVHJ-YTWAJWBKSA-N	244.287	0.131	0	1	BCAF	
Cc1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	586890747	OTWCPWALGWNROT-VHSXEESVSA-N	222.244	0.258	0	1	BCAF	
Cc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1C	586892630	URDSIOIGPARWNY-QWRGUYRKSA-N	236.271	0.566	0	1	BCAF	
Oc1nc(O)c2ccc(-c3cn[nH]c3)nc2n1	587555854	RAYIMLNSVXMMBO-UHFFFAOYSA-N	229.199	0.826	0	1	BCAF	
COc1cc2c(c(OC)c1C(=O)O)OC[C@H]2O	2356669838	OWIJLQLPOIFVQO-ZCFIWIBFSA-N	240.211	0.828	0	1	BCAF	
C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O	3965091	FNULLAUTINORCH-UHFFFAOYSA-N	237.236	0.544	0	1	BCAF	
CS(=O)(=O)[C@@H]1C=CC=C([C@H]2CCNC2)C1	26499344	FEEJEBGFGNLNQH-WDEREUQCSA-N	227.329	0.895	0	1	BCAF	
CC(=O)N1N=C(c2ccncc2)O[C@@H]1C	103293942	ZTWNGRYPABXQGK-MRVPVSSYSA-N	205.217	0.968	0	1	BCAF	
N=C1Cc2ccccc2C[C@@H]1[PH](O)(O)O	169686047	KJEFRZMPOYJMJV-JTQLQIEISA-N	227.200	0.645	0	1	BCAF	
C[C@@H](Cc1nc2ccnc(N)c2[nH]1)N(C)C	587192260	SQQCTKAHSZYBAP-ZETCQYMHSA-N	219.292	1.033	0	1	BCAF	
C=C(NC(C)=O)c1nc2ccnc(O)c2[nH]1	587204416	VBBFQLCGDDCPIX-UHFFFAOYSA-N	218.216	0.770	0	1	BCAF	
N=c1[nH]cc2nc(Cc3cccnc3N)nc-2[nH]1	587253282	FZQPLFWCPXBRNE-UHFFFAOYSA-N	241.258	0.285	0	1	BCAF	
Nc1ncccc1Cc1nc2cncnc2[nH]1	587254647	VZRTVRYRAUXKLO-UHFFFAOYSA-N	226.243	0.921	0	1	BCAF	
NC1CC(Cc2nc3cnnc(O)c3[nH]2)C1	587255058	CRCWXMCHGLSMFP-UHFFFAOYSA-N	219.248	0.338	0	1	BCAF	
N=C(CCSCc1nc[nH]n1)NC(N)=O	27982318	SMRBYDAECUUOJC-UHFFFAOYSA-N	228.281	0.074	0	1	BCAF	
N[C@H](CNC(=O)C(F)F)C(=O)c1ccccc1	45498515	PTAMTUDGAOSASG-MRVPVSSYSA-N	242.225	0.578	0	1	BCAF	
COC(=O)C[C@H]1C(=O)Nc2ccc(O)cc21	100827549	PQPVNWBNDOFPBO-MRVPVSSYSA-N	221.212	0.991	0	1	BCAF	endogenous,in-man
N[C@H](CS(=O)(=O)Cc1ccccc1)N=O	957908141	YHPKJCDZWNCSQD-VIFPVBQESA-N	228.273	0.653	0	1	BCAF	
NC(=O)Cc1ccc(OCCn2ccnc2)cc1	29219073	SHLWLBHMHOMUIY-UHFFFAOYSA-N	245.282	0.990	0	1	BCAF	
N[C@@H](c1nc2cnnc(O)c2[nH]1)C1CC1	587255889	SQHBDQSLBUADKH-ZCFIWIBFSA-N	205.221	0.468	0	1	BCAF	
CC(C)c1noc([C@@H]2C[C@H](O)CN2C)n1	2356875631	ZSHFTPZYVBOBQN-YUMQZZPRSA-N	211.265	0.931	0	1	BCAF	
COC(=O)[C@H]1C/C(=C/N(C)C)C(=S)N1	1653526	SEOGUMAXOKMHEU-KXTMECRCSA-N	214.290	0.294	0	1	BCAF	
CCCN1C(C)=CC=C2C(=O)N[C@H](N)N=C21	27427518	AAAKPBKWFMPTSQ-LLVKDONJSA-N	220.276	0.313	0	1	BCAF	
Nc1nccc2c1ncn2[C@H](CO)CCCO	27524362	OZHFDRYCUYADRI-QMMMGPOBSA-N	236.275	0.319	0	1	BCAF	
COc1c[nH]n(-c2ccccc2)c(=O)c1=O	103903750	QJIWNPPGPLFDCC-UHFFFAOYSA-N	218.212	0.534	0	1	BCAF	
CC1(C)[C@H]2C[C@](C)(O)[C@@]1(C)[C@H](O)[C@@H]2O	2356387066	GRLGJKOBRSOQMC-OKIQVVRNSA-N	200.278	0.525	0	1	BCAF	
Cc1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1N	1650297	ZLQSJHBUJSFYFF-UHFFFAOYSA-N	233.231	0.092	0	1	BCAF	
Cc1cc(CP(=O)(O)O)cc(C(=O)O)n1	13650389	HYNWZQYGQMZHNN-UHFFFAOYSA-N	231.144	0.766	0	1	BCAF	
O=C(c1occc1F)N1C[C@@H]2CNC[C@H]2C1	95579685	WXFJHDPNAFRAND-YUMQZZPRSA-N	224.235	0.710	0	1	BCAF	
O=C(CCP(=O)(O)O)NCc1ccco1	96908001	KATMLEHHXDXBPE-UHFFFAOYSA-N	233.160	0.464	0	1	BCAF	
CCn1cnc2c(Nc3nnn[nH]3)ncnc21	98084594	YTUOTMSPRZWSFZ-UHFFFAOYSA-N	231.223	0.103	0	1	BCAF	
C[C@H](O)[C@H]1COC(=O)c2c(O)cc(O)cc21	205287733	SPXGRHRWLJRRMZ-YLWLKBPMSA-N	224.212	0.733	0	1	BCAF	
CC(C)C=c1nc(O)c(=CC(C)C)nc1O	253896475	MZULNKGUJMEMFD-UHFFFAOYSA-N	222.288	0.761	0	1	BCAF	
C[C@H](Cc1nc2c(O)nc(O)nc2[nH]1)N(C)C	587189285	AZZNEUFHZWVTBH-RXMQYKEDSA-N	237.263	0.257	0	1	BCAF	
CC1(C)[C@H]2C[C@](C)(O)[C@@]1(C)[C@@H](O)[C@H]2O	2356387065	GRLGJKOBRSOQMC-KAZRGBQLSA-N	200.278	0.525	0	1	BCAF	
CCCCCn1c(=O)[nH]c(=O)c2nccnc21	28001539	KKASIXBIFOLYFB-UHFFFAOYSA-N	234.259	0.670	0	1	BCAF	
Nc1ncnc2c1ncn2-c1ccc(CO)o1	28539540	PCVSGOKFMHYKSA-UHFFFAOYSA-N	231.215	0.483	0	1	BCAF	
CC(=O)OCC/C(C)=C/C(=O)NCCC(=O)O	198729093	BTSIVTZQXXCWQD-BQYQJAHWSA-N	243.259	0.477	0	1	BCAF	
NC[C@H](O)c1cccc(OCCCO)c1O	299853631	NKPQLPDLYGBNBS-VIFPVBQESA-N	227.260	0.146	0	1	BCAF	
CC(=O)CCc1ccc2c(O)nc(O)nc2n1	587561095	LHTSWLSTVAYPBJ-UHFFFAOYSA-N	233.227	0.958	0	1	BCAF	
O=S1(=O)CC2(C1)NCCc1ccc(O)cc12	963353813	UGWXFUAQLWRFAB-UHFFFAOYSA-N	239.296	0.162	0	1	BCAF	
Cc1cccc2c1C(=O)N(C)[C@]21CC(=O)NC1=O	12730	QDVSIOCTFYAURL-CYBMUJFWSA-N	244.250	0.322	0	1	BCAF	
C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	14455365	FOWFFDPFIJUTGG-YHTXKQJMSA-N	239.315	0.951	0	1	BCAF	
O=C(CP(=O)(O)O)NCc1ccco1	66098369	LZAOYAIUPSNUCS-UHFFFAOYSA-N	219.133	0.074	0	1	BCAF	
NC(=O)[C@@H]1CCc2c(sc3ncnc(N)c23)C1	72126209	UWMCRKLQIMNHGN-RXMQYKEDSA-N	248.311	0.864	0	1	BCAF	
CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO	100048650	WAEVWDZKMBQDEJ-KXUCPTDWSA-N	206.282	0.824	0	1	BCAF	
O=C(c1ccco1)N1C[C@@H]2CNC[C@H](C2)C1	101570320	PSXPQUNJMZAIKK-UWVGGRQHSA-N	220.272	0.961	0	1	BCAF	
CC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	138352046	JEQYQXCHXPXREQ-LLVKDONJSA-N	246.266	0.450	0	1	BCAF	
COC(=O)N1CC=C[C@]1(C)C(=O)NCC1CC1	7992754	IIDDORVEWPNVGX-GFCCVEGCSA-N	238.287	0.910	0	1	BCAF	
Nc1nccc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1	29237886	LINONVNNJPVOHW-HBNTYKKESA-N	249.270	0.259	0	1	BCAF	
CN1C(=O)c2cc3c(cc2C1=O)OCO3	32236488	CZPYDQXYVRJHMO-UHFFFAOYSA-N	205.169	0.641	0	1	BCAF	
O=c1c(-c2nnn[nH]2)c[nH]c2c(F)cccc12	95236105	WJFLCTLIRLCPPJ-UHFFFAOYSA-N	231.190	0.847	0	1	BCAF	
CCOCCOCCOC(=O)[C@@H](O)CC	95571822	NZWQUALBPIGGBP-VIFPVBQESA-N	220.265	0.354	0	1	BCAF	
C[C@@H]1C/C=C\[C@@H](O)C/C=C\[C@@H](O)CC(=O)O1	238788762	WIRADFMHKYOZSJ-VUDXPQGISA-N	226.272	0.936	0	1	BCAF	
CN1C(=O)[C@H]2CCCC(=O)N2c2cccnc21	5549790	BNONFRNSFDUJHB-SECBINFHSA-N	231.255	0.944	0	1	BCAF	
COC(=O)c1cncc2c1[C@H](O)C[C@]2(C)O	14659993	GNAUPFKGYHLREZ-KCJUWKMLSA-N	223.228	0.513	0	1	BCAF	
C[C@@H](CNC[C@@H](C)O[N+](=O)[O-])CO[N+](=O)[O-]	45498368	QFGCXMYREPTWNE-NKWVEPMBSA-N	237.212	0.017	0	1	BCAF	
CC1=C[C@H](c2ccccc2)N[C@H](NN)N1	101879580	YRZUEJBQVDVCOU-GHMZBOCLSA-N	204.277	0.571	0	1	BCAF	
O=C(O)/C=C/C=C\c1nc2ncc[nH]c-2n1	587966398	CAUDQUNLVJYRMQ-HSFFGMMNSA-N	216.200	0.959	0	1	BCAF	
N[C@@H](CS(=O)(=O)Cc1ccccc1)N=O	957908140	YHPKJCDZWNCSQD-SECBINFHSA-N	228.273	0.653	0	1	BCAF	
CCC(=O)CC(=O)N[C@@H]1CCCCC1=O	1857582581	QQKGNWGJDKDESC-SECBINFHSA-N	211.261	0.984	0	1	BCAF	
COCC1=NNC(=O)[C@@H]1Oc1ccccc1	101851765	OZWFTNVTJCKBSO-SNVBAGLBSA-N	220.228	0.566	0	1	BCAF	
NCCC[PH](O)(O)C(=O)c1ccccc1	169713855	ADSQRNDXYOELLO-UHFFFAOYSA-N	229.216	0.740	0	1	BCAF	
Nc1ccnc2[nH]c(CC3OCCO3)nc12	586908225	MMTABIFVUFCKCP-UHFFFAOYSA-N	220.232	0.456	0	1	BCAF	
OB1OCc2cc(C(F)(F)F)ncc21	1772587750	UHATUECJQOPJMN-UHFFFAOYSA-N	202.928	0.318	0	1	BCAF	
CC[N+]1=C2SC=CN2C(=O)[C@H](C)C1=O	28264966	MTYSZOGFWZWERV-ZCFIWIBFSA-N	211.266	0.598	0	1	BCAF	
O=C(CCCc1c[nH]cn1)NCCc1c[nH]cn1	38436823	LZMLLTDNTHEXCT-UHFFFAOYSA-N	247.302	0.814	0	1	BCAF	
Cn1nc(N)c2c(=O)[nH]c(-c3ccccn3)cc21	72108667	PEGFWUIVFWUTDF-UHFFFAOYSA-N	241.254	0.906	0	1	BCAF	
O=c1[nH]c(NC2CCC2)nc2[nH]cnc12	95485822	ZEJUBWLQFMDRGP-UHFFFAOYSA-N	205.221	0.611	0	1	BCAF	
CO[C@@H]1O[C@H]2CO[C@@]1(OC)[C@H]1OC(C)(C)O[C@@H]21	254193958	VBOFPGLFXWCGQY-HQCZOREISA-N	246.259	0.251	0	1	BCAF	
CN1Cc2ccccc2NC(=O)[C@]12CCNC2	299850566	BJMMKCOGSSQQAT-CYBMUJFWSA-N	231.299	0.803	0	1	BCAF	
Cc1cn2nc(-n3ccc(=O)c(O)c3)ccc2n1	653853961	KMEGPWBXUHODAZ-UHFFFAOYSA-N	242.238	0.894	0	1	BCAF	
O=C(O)c1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1	1772581155	LSXDBCREJPOESQ-KOLCDFICSA-N	249.266	0.990	0	1	BCAF	
COCC1=CC(=O)N2CC[C@H](OC)[C@]12OC	2356421873	XYBQMIIKSZQHMT-GXSJLCMTSA-N	227.260	0.163	0	1	BCAF	
CO[C@H]1CC(C2=CCOC2=O)C[C@H](OC)O1	2356443205	DKIHDNVPWKNNBN-NXEZZACHSA-N	228.244	0.841	0	1	BCAF	
CCOC(=O)C1=CC[C@H]2C(=O)N(C)C(=O)[C@H]12	199357565	IOSZVPBMJIVLEU-SVRRBLITSA-N	223.228	0.111	0	3	BCAF	
Cn1[nH]c(=O)c2cccc(Cl)c2c1=O	169350348	FOIIGRCQNWDFST-UHFFFAOYSA-N	210.620	0.880	0	1	BCAF	
CCCC1=C/C(=C\[C@H](O)[C@@H](C)O)OC1=O	214971584	UBKACRCUIDSXLA-YVMCYVBKSA-N	212.245	0.895	0	1	BCAF	
O=C(O)CCC=C[C@@H]1OC(=O)[C@@H]2CC[C@@H](O)[C@@H]12	2356377798	MBJGXBXSSPCMDR-REIXXSIJSA-N	240.255	0.720	0	1	BCAF	
C[C@@H](CO)N1CCN(c2cccccc2=O)CC1	27992584	PTAWEAVMAPVCPV-LBPRGKRZSA-N	248.326	0.550	0	1	BCAF	
N[C@@H](CSC(=O)c1cccnc1)C(=O)O	58650369	TUTDPGCNTQUCOY-ZETCQYMHSA-N	226.257	0.367	0	1	BCAF	in-vitro
C[C@H](CO)C(=O)[C@@H](N)Cc1ccccc1	98208411	OVHBSFZAVHCWPL-KOLCDFICSA-N	207.273	0.754	0	1	BCAF	in-vitro
Oc1nc(S)nc2[nH]c([C@@H]3CCOC3)nc12	586912558	HAAVJLLKVJQCHK-SCSAIBSYSA-N	238.272	0.851	0	1	BCAF	
N[C@]1(c2nc3c(Cl)ncnc3[nH]2)CCOC1	587247753	YICLPLMDVHESNT-SECBINFHSA-N	239.666	0.581	0	1	BCAF	
Cc1cc(C)nc(N2NC(C(=O)O)=CCC2=O)n1	958527436	DEHQHAJDKYBYMM-UHFFFAOYSA-N	248.242	0.303	0	1	BCAF	
C[C@H](O)[C@H](O)C=C1C(C)(C)C[C@H](O)C[C@]1(C)O	2356374783	GCQCPDARGFUABN-XHSYRHOGSA-N	244.331	0.586	0	1	BCAF	
CS[C@@H]1NC(=O)[C@](C)(SC)N(C)C1=O	2356442967	WCPLIKLNRAJXLF-XNCJUZBTSA-N	234.346	0.343	0	1	BCAF	
CC[C@H](O)[C@@H]1C[C@H]2[C@@H](OC[C@@H]2CCO)O1	2356733784	VXIIRJCZVXPOSH-SSRBZLIGSA-N	216.277	0.517	0	1	BCAF	
N=C(N)c1cc(-c2ccnc(C(=N)N)c2)ccn1	11920	YYMQJGIRGGDLAL-UHFFFAOYSA-N	240.270	0.712	0	1	BCAF	
Cc1cccc(C[C@@H]2CN=C(N)N=C2N)c1	13757658	RJFKHUXSEOMHCE-SNVBAGLBSA-N	216.288	0.839	0	1	BCAF	
C[C@@H](O)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O	45259695	YDTDDBRCZDFVPE-PWSUYJOCSA-N	247.294	0.985	0	1	BCAF	
O=C1C=C2C[C@@H]3[C@@H](O)C[C@@]2(O1)[C@H]1CCCN31	105493564	LXHGRIAYJAHNHR-KLBPJQLPSA-N	221.256	0.210	0	1	BCAF	
Cc1cc(NNc2cc(=O)[nH]c(=O)[nH]2)ccc1O	169343210	YAARYRUBFIJTTC-UHFFFAOYSA-N	248.242	0.516	0	1	BCAF	
Oc1cc(N2C[C@H]3C[C@H]2CN3)cnc1Cl	253658883	ATZCFKPMQXDUNL-RQJHMYQMSA-N	225.679	0.991	0	1	BCAF	
Cc1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	586890743	OTWCPWALGWNROT-NXEZZACHSA-N	222.244	0.258	0	1	BCAF	
Nc1ncc(-c2nc3ccc(O)cc3[nH]2)c(O)n1	587253342	IIJCMFMXBAODNA-UHFFFAOYSA-N	243.226	1.013	0	1	BCAF	
CC(=O)CCO[P@@](=O)(O)OP(=O)(O)O	13491806	PAZMBTMPGMMSDC-UHFFFAOYSA-N	248.064	0.192	0	1	BCAF	
C[C@H](N)C(=O)c1nc2ccccc2c(=O)o1	27547339	GEFOJUZEHCXWSS-LURJTMIESA-N	218.212	0.718	0	1	BCAF	
O=C1Nc2ccccc2N2C(O)=CNN=C12	103150546	BUGZOPFWUFPEDC-UHFFFAOYSA-N	216.200	0.719	0	1	BCAF	
C[C@@H](F)[C@@H](N)c1nc2c(O)nc(S)nc2[nH]1	587124709	OSPKNXLBOSRUHR-PWNYCUMCSA-N	243.267	0.705	0	1	BCAF	
COC(=O)C1=CO[C@H](OC)[C@@H]2[C@H](C)C(=O)C[C@@H]12	2356451408	FMNHMHWTXQBGKO-OWMSVYEGSA-N	240.255	0.887	0	1	BCAF	
CCO[C@@H](C)COc1nc(N)nc2[nH]cnc12	27078991	AIKGAZJGVFMSAF-LURJTMIESA-N	237.263	0.739	0	1	BCAF	
Cc1nc2ncnn2c2c1NCCN2C	28018201	YUYPMXBCGROGOY-UHFFFAOYSA-N	204.237	0.294	0	1	BCAF	
NC(=O)c1cncc2[nH]c([C@H]3CCCNC3)nc12	95602561	FHTSWAXKQUIXMH-ZETCQYMHSA-N	245.286	0.524	0	1	BCAF	
CC[C@H](C(N)=O)N1C[C@@H](c2cccnc2)CC1=O	114097750	WCFSNOUAIPGJNH-WDEREUQCSA-N	247.298	0.661	0	1	BCAF	
CCOC(=O)C(=O)Nc1c(C)ccccc1=O	169316478	DIDCIPCKVXSVEP-UHFFFAOYSA-N	235.239	0.857	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)CO2	2356656917	OSIJBLWRVJSSLF-XALSLBCYSA-N	242.315	0.460	0	1	BCAF	
O=c1c2nc[nH]c2nc(O)n1Cc1ccccc1	13833535	PCBFNMPKPKBIAA-UHFFFAOYSA-N	242.238	0.874	0	1	BCAF	
COc1nncc([C@H]2CN3CC[C@H]2C3)n1	29213503	KCSYXOJVCGWJOV-YUMQZZPRSA-N	206.249	0.299	0	1	BCAF	
CC/C=C1\OC(=O)C2=C1C=C[C@@H](O)[C@@H]2O	40430746	FZLIWDKLKWDLAD-BJNZTBIGSA-N	208.213	0.425	0	1	BCAF	
CC(C)N1CCN(C(C)C)[C@H](C2=NCCN2)C1	40724434	UBLHYKNVKKEDSV-LBPRGKRZSA-N	238.379	0.791	0	1	BCAF	
C[S@](=O)c1cccc(N[C@@H](CO)C(=O)O)c1	40953644	VDJUGFUIQHVTGD-XXFAHNHDSA-N	243.284	0.281	0	1	BCAF	
CNC1CN(c2cc(N)nc(NCC3CC3)n2)C1	73157210	YXOUWCCLAZWGFC-UHFFFAOYSA-N	248.334	0.289	0	1	BCAF	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2N=O	299813550	JKMBIVPNXHVCBT-NGJRWZKOSA-N	242.231	0.093	0	1	BCAF	
Cc1ccnc2[nH]c(C[C@H](O)CC(=O)O)nc12	586893113	WETQCMKHEPECEJ-ZETCQYMHSA-N	235.243	0.644	0	1	BCAF	
C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1	13110996	ZNKRNBMMTYREOQ-LVEVGFFFSA-N	246.303	0.165	0	3	BCAF	
COc1ccc([C@@H](O)P(=O)(O)O)cc1	26292363	QXKKQXRTAGJQKZ-QMMMGPOBSA-N	218.145	0.864	0	1	BCAF	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1	29331867	ODPGJSIBNBRBDT-YUMQZZPRSA-N	249.274	0.538	0	1	BCAF	
COC1(OC)[C@@H](N=O)[C@H](N=O)CC[C@H]1O	169687987	QXBVYNGTBFFQET-QYNIQEEDSA-N	218.209	0.400	0	1	BCAF	
Cc1cn2c(=O)n(-c3ccccc3)nc2c(=O)[nH]1	1772648881	XBOASGJYBKRDNI-UHFFFAOYSA-N	242.238	0.482	0	1	BCAF	
O=c1c2c(nc(O)n1O)S[C@@H]1CCC[C@@H]21	1857633102	HRMQTAAOXHNQAX-RFZPGFLSSA-N	226.257	0.928	0	1	BCAF	
C[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	26170883	VCEONNJJOZVVIA-JGVFFNPUSA-N	243.259	0.563	0	1	BCAF	
COCc1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2	28571914	AUVNCNYPOJVIRZ-BXKDBHETSA-N	233.315	0.951	0	1	BCAF	
CO/C(O)=C/C1=N[C@@H]2CCCC[C@H]2NC1=O	103529343	WLEMZKATWGOGEM-RPUWKKFESA-N	224.260	0.914	0	1	BCAF	
Cn1c2c(c3ccccc31)C[C@@H](O)CNC2=O	169352583	YAHIJJVFNXWNIX-MRVPVSSYSA-N	230.267	0.825	0	1	BCAF	
Oc1nncc2nc(C[C@H]3COCCO3)[nH]c12	586910068	LGHMZUOHFAVOAM-LURJTMIESA-N	236.231	0.016	0	1	BCAF	
CC1(C)[C@H]2C[C@](C)(O)[C@@]1(C)[C@@H](O)[C@@H]2O	2356387064	GRLGJKOBRSOQMC-IUKAMOBKSA-N	200.278	0.525	0	1	BCAF	
CC=CC[C@H](C)[C@@H](O)[C@H](NC(C)=O)C(=O)O	2356552321	LSCJVLCJZLTGSD-UJNFCWOMSA-N	229.276	0.539	0	1	BCAF	
CSc1nn(CCO)c2nc(C)[nH]c(=O)c12	13585051	JYMMWQGOXNTSHA-UHFFFAOYSA-N	240.288	0.142	0	1	BCAF	
CCOC(=O)/C=C/n1cnc2c(N)ncnc21	28109803	ZDNFGNTVMIFLEG-ONEGZZNKSA-N	233.231	0.442	0	1	BCAF	
O=C([C@@H]1CCCN1)N1CCCC1=C(O)O	69487821	GTWJXHHHWDWQMK-ZETCQYMHSA-N	212.249	0.646	0	1	BCAF	endogenous,in-vitro
Cc1ncc(/C=C/C(=O)O)c(C(=O)O)c1O	96909130	VWBKYAVAZGYJGJ-NSCUHMNNSA-N	223.184	0.892	0	1	BCAF	
N=C(N)Nc1cccc([C@@H](N)P(=O)(O)O)c1	96927243	HFYMXJJYHWLVOY-ZETCQYMHSA-N	244.191	0.127	0	1	BCAF	
C[C@H]1COC[C@@H]1CN1CCCN/C1=C\[N+](=O)[O-]	103291981	ZYCANBPHYXSTKJ-SYOAYPNSSA-N	241.291	0.640	0	1	BCAF	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	261162804	REFMTLIXGKZVDF-OAHBRNHXSA-N	237.255	0.491	0	1	BCAF	
CC(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O	1857615331	UPJGYJRRHLQFMW-UHFFFAOYSA-N	240.240	0.077	0	1	BCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@H](C)C[C@@H](O)C=C1	2356327787	IGZKYXHLVMUBGS-MIMYLULJSA-N	240.255	0.727	0	1	BCAF	
CC=C[C@@H]1O[C@@H]2C[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@@H]1O	2356459058	ZZOSPUNVWHXYII-ALMWHKAHSA-N	242.271	0.003	0	1	BCAF	
CO[C@@H]1CC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N12	2356585224	IGUOFJDAFYIRET-OPRDCNLKSA-N	240.303	0.494	0	1	BCAF	
CC[C@H]1CC[C@@]2(C[C@@H](O)[C@@H](CO)CO2)OC1	14719713	VDWRKBZMQNPUOB-NNYUYHANSA-N	230.304	0.909	0	1	BCAF	endogenous,in-man
O=C1OC([C@@H]2CCCN2)=N/C1=C(/O)S	103528802	YYQJJGSCHHSVAN-MOZAQFHVSA-N	214.246	0.351	0	1	BCAF	in-vitro
CC[C@H](C)[C@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)O	238774355	GQRHWZJLXPDUAP-KSFAHDSMSA-N	234.292	0.226	0	1	BCAF	
Cc1ccc2nc(-c3cnc(N)nc3O)[nH]c2n1	587254200	WBPBGJJKHTWZKD-UHFFFAOYSA-N	242.242	1.011	0	1	BCAF	
Cc1nc2nc(O)nc(O)c2cc1CCCO	587560173	CWFQACQPWBBMCV-UHFFFAOYSA-N	235.243	0.669	0	1	BCAF	
N[C@H](Cc1ccc(C[C@H](N)N=O)cc1)N=O	957756716	KCQGNQKYQLEJAM-AOOOYVTPSA-N	222.248	0.874	0	1	BCAF	
CC[C@H](C)CN=c1[nH]c(=N)[nH]cc1OC	1857547711	QQGZMCSUWKUTHJ-ZETCQYMHSA-N	210.281	0.778	0	1	BCAF	
COC(=O)C1=C[C@H](C)C[C@@H]2CC[C@@H](O)[C@]12O	2356442768	ORSSYGLEOAUGLC-UJYYTQATSA-N	226.272	0.628	0	1	BCAF	
CC=CCC[S@@](=O)C[C@H](N)C(=O)O	2356615412	DQSWMMDCLPVZJS-WPPNPWJKSA-N	205.279	0.113	0	1	BCAF	
C[C@@]12CCCC[C@H]1NS(=O)(=O)OC2	15974640	VKWQOBHCSKKATR-SFYZADRCSA-N	205.279	0.800	0	3	BCAF	
CCCCC(P(=O)(O)O)P(=O)(O)O	5819936	IRYOZLKMXHUGKP-UHFFFAOYSA-N	232.109	0.858	0	1	BCAF	
Nc1ncnc2c1nnn2C[C@H]1CCC[C@H]1CO	40585143	QIPUEUAIHMZFRN-SFYZADRCSA-N	248.290	0.212	0	1	BCAF	
O=c1[nH]cnc2c1ncn2-c1cccc(CO)c1	45299415	GZLIXIKEWOWFSZ-UHFFFAOYSA-N	242.238	0.601	0	1	BCAF	
C[C@@H]1COc2cccc(F)c2S(=O)(=O)N1	72139936	HSPGLAGKFCAEDZ-ZCFIWIBFSA-N	231.248	0.885	0	1	BCAF	
CN1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO	95894674	MIKIZKWFQLOEBP-WOPDTQHZSA-N	204.273	0.871	0	1	BCAF	
CCCN/C(=C\[N+](=O)[O-])NC[C@@H]1CCOC1	103157595	CDZALENVMLKIBR-HZAKCSEPSA-N	229.280	0.688	0	1	BCAF	
O=C1NC(=O)[C@H](c2ccc(F)cc2)N2CCC[C@@H]12	299821268	CCVPRMIFHRBLCD-QWRGUYRKSA-N	248.257	0.988	0	1	BCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(OC)ncc2[nH]1	587236169	UBYXSUGOGKVXKJ-NKWVEPMBSA-N	246.270	0.816	0	1	BCAF	
O=C(O)[C@H]1C(c2ccccc2)=NO[C@H]1C(=O)O	2356283803	BPMBJHGRMIYIMZ-IONNQARKSA-N	235.195	0.575	0	1	BCAF	
O=C1CC[C@]2(C[C@H](O)C(=O)O2)c2cccc(O)c21	2356323834	FGBCTHWFZGPKDZ-GWCFXTLKSA-N	248.234	0.872	0	1	BCAF	
CCCCN1C(=O)C(=O)NC[C@@H]1CCCCN	12726845	JVCBLZICUNMBAW-JTQLQIEISA-N	241.335	0.243	0	3	BCAF	
CO[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@H](C)O1	13357921	ZLKWMOWLCYLBCC-JZKKDOLYSA-N	217.265	0.287	0	1	BCAF	
CCCC(=O)O[C@H](C)OC(=O)CCC(=O)CN	45484454	WZZFNFVECQBAMT-QMMMGPOBSA-N	245.275	0.527	0	1	BCAF	
COCC(=O)CCCCCNCCCN	96282271	BFJLWELDVRFUJA-UHFFFAOYSA-N	216.325	0.701	0	1	BCAF	
C/C=C(\CO)c1oc(=O)cc(OC)c1CO	198510136	DGBMMVBFYMZWHX-XVNBXDOJSA-N	226.228	0.536	0	1	BCAF	in-vitro
O=[n+]1[nH]n(-c2ccccc2)c(CO)c1Cl	377845644	LTFUIBSCPVFWIP-UHFFFAOYSA-N	226.643	0.866	0	1	BCAF	
Nc1cc2nc([C@@H]3CCOC3)[nH]c2cn1	586910816	BMKIMSHEYHCBLB-ZCFIWIBFSA-N	204.233	1.044	0	1	BCAF	
OCCCc1ccc2c(O)nc(O)nc2n1	587561419	QNDHAOMTSQMGHZ-UHFFFAOYSA-N	221.216	0.361	0	1	BCAF	
O=C1N[C@H](C(=O)O)Cn2c1cc1ccccc12	1772625511	UCUCWCJCUQDLNM-QMMMGPOBSA-N	230.223	0.838	0	1	BCAF	
CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1[C@H](O)C(C)=O	2356588669	ZUVDWANJVVXNTN-IIRVCBMXSA-N	226.272	0.036	0	1	BCAF	
CCC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CC(C)=O)O1	2356598617	VNJOJEJARUEZQD-LMLFDSFASA-N	216.277	0.645	0	1	BCAF	
O=C(O)C=CCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	2356758884	NZERRTYPTPRCIR-FJXKBIBVSA-N	242.300	0.573	0	1	BCAF	
O=Cc1cccc(OP(=O)(O)O)c1	13441013	VZAFOSDFUIELML-UHFFFAOYSA-N	202.102	0.971	0	1	BCAF	
CCc1nc2ccccc2c(=O)n1-c1nnn[nH]1	26479721	XZSLKRJPLSGCBB-UHFFFAOYSA-N	242.242	0.461	0	1	BCAF	
O=C1NC(=O)[C@@H](c2ccc3c(c2)OCO3)O1	27872850	TZYLURNGAZGSOL-MRVPVSSYSA-N	221.168	0.723	0	1	BCAF	
CCN(CC)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1	103243599	ZVIRIQOKYVGDHV-PHIMTYICSA-N	225.336	0.990	0	1	BCAF	
Oc1nc(-c2nc3c(O)ncnc3[nH]2)cs1	587018398	YRRSWGUNOZXSDF-UHFFFAOYSA-N	235.228	0.888	0	1	BCAF	
CC(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)C[C@H]1N2C	2356675533	ZCDAAJWACVZEQQ-YTWAJWBKSA-N	227.304	0.782	0	1	BCAF	
Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)C2)c(=O)[nH]1	1612899	PMPFSQREEWMOPZ-RQJHMYQMSA-N	249.274	0.035	0	1	BCAF	
N[C@]1(C(=O)O)C[C@@H]2C(Br)=NO[C@@H]2C1	6003956	QZQWZDJSCNFSTH-PJVAAEDRSA-N	249.064	0.286	0	1	BCAF	
Nc1ncnc2c1ccn2[C@H]1CC[C@H](O)[C@@H]1O	27722891	ZBLFXLSZACFGJX-XHNCKOQMSA-N	234.259	0.070	0	1	BCAF	
CC(C)[C@H](N)C(=O)N1CCCC1=C(O)O	69488442	OKVMDXQTTOXOHF-QMMMGPOBSA-N	214.265	0.877	0	1	BCAF	endogenous,in-vitro
COc1ccoc1C(=O)N1C[C@@H]2CNC[C@H]2C1	169711212	MKFVMQOFGNUCLF-IUCAKERBSA-N	236.271	0.580	0	1	BCAF	
Nc1cc2nc(CC3CC(N)C3)[nH]c2cn1	587255363	MDWYFLUHRJPSAU-UHFFFAOYSA-N	217.276	0.820	0	1	BCAF	
C[C@H]1OC[C@H](C(=O)CCC(=O)O)C1=O	2356308679	OEOUITPKFZUTEX-PHDIDXHHSA-N	200.190	0.024	0	1	BCAF	
C[C@H](O)C=C[C@@H]1[C@H](C)[C@H](O)C[C@H](O)[C@]1(C)CO	2356540092	LSSSDBQTAUBGLM-RQVGPUOWSA-N	244.331	0.300	0	1	BCAF	
COCOC(=O)C1=CS[C@@H]2CC(=O)N12	27519751	CSSGYJKGNQBGES-SSDOTTSWSA-N	215.230	0.280	0	1	BCAF	
O=C(O)CCc1c[nH]c(CO)c1CC(=O)O	35904859	ZQZFCNFBJDTDFY-UHFFFAOYSA-N	227.216	0.151	0	1	BCAF	in-vitro
CCO[C@H]1C[C@H]2OC(=O)[C@H]1C=C2C(=O)OC	102977131	UCXFKRJNIWNODK-CNUIFLNQSA-N	226.228	0.436	0	1	BCAF	
C[C@@H]1C[C@H](O)N(C[C@@H]2CCCO2)C(=S)N1	103200693	MABCWCGKKBSCQC-VGMNWLOBSA-N	230.333	0.453	0	1	BCAF	
CC(C)[C@H]1[C@H](C(=O)O)C[C@@H](C)[C@@H](O)[C@@H]1O	238176033	JHSRSEOMALBHGQ-HOTMZDKISA-N	216.277	0.721	0	1	BCAF	
NC(=O)N1CCc2sccc2C12COC2	962703650	DSLKAZBGTMZSKQ-UHFFFAOYSA-N	224.285	0.910	0	1	BCAF	
CC1=C(C)C[C@@H]([C@@H](N)C(=O)O)[C@H](C(=O)O)C1	13649092	XONVITQKJGIHRU-IWSPIJDZSA-N	227.260	0.846	0	1	BCAF	
Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](CO)C1	38924372	XHOHQNKDKDZWHE-DTWKUNHWSA-N	247.302	0.817	0	1	BCAF	
N[C@@H](CN1CCN(c2ccccn2)CC1)N=O	957697767	LYDNLMRDMZENKJ-SNVBAGLBSA-N	235.291	0.255	0	1	BCAF	
C[C@@]1([C@H](N)NO)NCCc2ccc(O)cc21	963350906	DYXQXJFMXGJEGR-GHMZBOCLSA-N	223.276	0.017	0	1	BCAF	
N[C@@H](Cc1ccccc1)[C@@H](O)/C=C/C(=O)O	13559521	DZRJNQFWWIUBDI-JYLGIWJRSA-N	221.256	0.558	0	1	BCAF	
C[C@@H]1Cc2[nH]c(=O)c(=O)cc(O)c2C[C@H]1C	13605949	OMKQPWYZQMJAGE-RNFRBKRXSA-N	221.256	0.812	0	1	BCAF	
Cc1nncc([C@@]23CCCN(CC2)C3)n1	13894280	SCWXWHRASJWJNF-NSHDSACASA-N	204.277	0.917	0	1	BCAF	
CC(=O)N(C(C)=O)c1n[nH]c(=O)c2ccccc12	95604412	ZBHJBIHUEATYLR-UHFFFAOYSA-N	245.238	0.823	0	1	BCAF	
CSCCC(NC(=O)[C@@H](C)N)=C(O)O	100385825	SGUOGGPCQSHBHV-RXMQYKEDSA-N	220.294	0.488	0	1	BCAF	endogenous,in-vitro
C[C@@](N)(/C=C/[131I])C(=O)O	101464171	QJFSGMSZILNNTB-BSPRMXIISA-N	245.030	0.737	0	1	BCAF	
CN/C(=C\[N+](=O)[O-])NC[C@H]1CO[C@@H](C)C1	103291973	FPDWRJKIGTWVPD-LSUQNPSCSA-N	215.253	0.296	0	1	BCAF	
CC(C)(CO)[C@@H](O)c1nc2c(O)ncnc2[nH]1	586902066	WZGWXCIGVGBIGU-LURJTMIESA-N	238.247	0.110	0	1	BCAF	
N[C@@]1(c2nc3cc(F)cnc3[nH]2)CCOC1	587248131	DZJNMGQOXMNHNR-JTQLQIEISA-N	222.223	0.671	0	1	BCAF	
CN1C(=O)C(=O)NC(=Cc2ccccc2)C1=O	2356814251	BZCDIKDSNZMXTO-UHFFFAOYSA-N	230.223	0.142	0	1	BCAF	
CC1=c2[nH]c3ccccc3c2=CCN1O	2356826440	HXHNQEBPHQGVQO-UHFFFAOYSA-N	200.241	0.781	0	1	BCAF	
C/C=C1/C2=CCCN3C(=O)O[C@@H]([C@H]1O)[C@@H]23	44491519	OJIUACOQFBQCDF-GOZMZDAYSA-N	207.229	0.827	0	1	BCAF	in-vitro
N=C(N)c1ccc([C@H](N)P(=O)(O)O)cc1	96927717	FMFJDMQBKYAGQW-MRVPVSSYSA-N	229.176	0.106	0	1	BCAF	in-vitro
CC(=O)O[C@H]1C=C([C@H]2O[C@@H]2C)C(=O)O[C@@H]1C	238783042	QJSMDRNOGWHWQO-ZHYWTAKUSA-N	226.228	0.577	0	1	BCAF	
NCc1cc(=O)c2cc(OCC(=O)O)ccc2o1	1857550404	JCDWAVCFZKTGIK-UHFFFAOYSA-N	249.222	0.715	0	1	BCAF	
COc1ccc(C(=O)O)cc1OS(=O)(=O)O	1857569119	VSFFJSSUGMYRMP-UHFFFAOYSA-N	248.212	0.575	0	1	BCAF