smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
c1ccc2c(c1)c1c3c(c4c(n32)=NCCN4)CCC1	1655161	MZQCBXPYARZBEM-UHFFFAOYSA-N	249.317	2.345	0	1	BEAF	
Cc1ccc(NN2C(=O)CC(C)(C)C2=O)cc1	40979757	FFMBBQKKTLUGSA-UHFFFAOYSA-N	232.283	2.107	0	1	BEAF	
Cc1cc2nnc(-c3ccccc3)n2c(C)n1	42989052	VTNLLQCAAHSUIQ-UHFFFAOYSA-N	224.267	2.408	0	1	BEAF	
COc1cccc2c1C(=O)O[C@H]2CC[C@@H](C)O	231394483	IMCPAQHSMNCJDT-SCZZXKLOSA-N	236.267	2.068	0	1	BEAF	
CC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587406866	WLCNLKCWVCNSJZ-MRVPVSSYSA-N	205.257	2.321	0	1	BEAF	
CCC1=C[C@](CC(=O)O)(C(=O)OC)CCC1	2356589646	MHGVHCDAKLKLEF-GFCCVEGCSA-N	226.272	2.141	0	1	BEAF	
CCSC1=NCC(=O)N1c1ccccc1	22380	OGDUIGZYDDPMTF-UHFFFAOYSA-N	220.297	2.142	0	1	BEAF	
COc1cnnc2c(C)c(-c3ccccc3)nn12	1860224	DYDICCJCIZKTSS-UHFFFAOYSA-N	240.266	2.108	0	1	BEAF	
CCNC(=O)c1noc2c1CCc1sccc1-2	21538019	PBDAAKCUOFEOLT-UHFFFAOYSA-N	248.307	2.251	0	1	BEAF	
COc1ccc2cc(S(C)(=O)=O)ccc2c1	34556864	WPJQZSOSBHCSBT-UHFFFAOYSA-N	236.292	2.252	0	1	BEAF	
C[C@@]12CCC[C@@](C)(CO)[C@H]3[C@@H]1C(CO)=CC[C@H]32	38998357	BFKIVRMCKUKWQO-SEBNEYGDSA-N	236.355	2.360	0	1	BEAF	
Cc1ccc(OCc2nc3ncc[nH]c-3n2)cc1	587565853	VSFQXIWKCWZTAJ-UHFFFAOYSA-N	240.266	2.192	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@@H]3CN4CCCC[C@H]4N1[C@@H]23	2356393037	XKOXVHSFQDMHOU-JLNYLFASSA-N	248.370	2.219	0	1	BEAF	
COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccccc1)N2	100741743	JEZUFWYDKGYUCS-CRWXNKLISA-N	245.322	2.084	0	1	BEAF	
NC(=S)N1N=C2CCCC[C@H]2[C@@H]1c1ccco1	169722511	VWBIQNFSFHCRAW-LDYMZIIASA-N	249.339	2.426	0	1	BEAF	
COc1nccc2nc(-c3cncc(F)c3)[nH]c12	587176629	BKTSFGHSCAHOJN-UHFFFAOYSA-N	244.229	2.168	0	1	BEAF	
COc1cc2nc(C[C@@H](C)N(C)C)[nH]c2cc1C	587190249	GRBPMTWNMGHIHA-SNVBAGLBSA-N	247.342	2.373	0	1	BEAF	
N=c1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c[nH]1	587967266	LYPBKTLOBQIJLE-DJLDLDEBSA-N	226.283	2.050	0	1	BEAF	
CC1(C)[C@H]2[C@H](O)[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]21	2356380481	HYHPDTCVOHRVCH-MDVDOTDZSA-N	224.344	2.191	0	1	BEAF	
Cn1ccc2nccc3cc4c(c1c32)OCO4	13223257	IRPMEKXJUOFPMF-UHFFFAOYSA-N	226.235	2.455	0	1	BEAF	
CNC[C@H](O)c1ccc(O)c(CC2CCCC2)c1	85510754	BZZZWGKTKPZXHV-HNNXBMFYSA-N	249.354	2.378	0	1	BEAF	biogenic,in-vitro
Clc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1	100056375	CYWXRIUWSBKQSY-DCAQKATOSA-N	208.692	2.343	0	1	BEAF	
FC(F)(F)c1ncc2nc(CC3CC3)nc-2[nH]1	587958911	HOYFGDWKOPCCLZ-UHFFFAOYSA-N	242.204	2.276	0	1	BEAF	
O=C1CC=CC=COC(=O)CC=CC=CO1	2356323059	HCRCKLCLQSFGHF-UHFFFAOYSA-N	220.224	2.006	0	1	BEAF	
Clc1ncc(C2=CC[C@@H]3CC[C@H]2N3)cn1	13519569	CBYHVJJDZBRRIY-PSASIEDQSA-N	221.691	2.038	0	1	BEAF	
CCCN1CCO[C@H](c2cccc(N)c2)C1	28957376	UWWNEOYAHOEACI-ZDUSSCGKSA-N	220.316	2.052	0	1	BEAF	
CCN(CC)C[C@H]1CN1Cc1ccc(OC)cc1	66075012	FZHKRMXSIWEPCK-MBIQTGHCSA-N	248.370	2.221	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(=N)[nH]cc2[nH]1	586885998	ATSISOLFGZWWLQ-MADCSZMMSA-N	216.288	2.274	0	1	BEAF	
C[C@@H]1C[C@@H]1[C@@]1(C)NCCc2c(C(=O)O)cccc21	963128444	AGJNYGRLDVYKHG-DVJZZOLTSA-N	245.322	2.402	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C=C[C@@]3(C)[C@@H]2C1	2356513201	VTWIQPRUISOYRS-BYDSVVRCSA-N	234.339	2.278	0	1	BEAF	
CCOC(=O)CN1CCCc2nc(C)c(C)cc21	199726582	OWSFWFBNDINPPV-UHFFFAOYSA-N	248.326	2.014	0	3	BEAF	
CCOc1nc2cccc(Cl)c2c(=O)o1	3625586	IKBJPGAZNDONQO-UHFFFAOYSA-N	225.631	2.240	0	1	BEAF	
C[C@@H]1O[C@]2(C)C=CCC(C)(C)C2=C[C@@H]1O	15169242	ULAJGYNCWKGREU-OUJBWJOFSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
CC[C@H](O)c1nc2c(C)cnc(Cl)c2[nH]1	586901247	ROQSDAHVSVTZCP-LURJTMIESA-N	225.679	2.363	0	1	BEAF	
CC(C)[C@H]1CCc2nc3nc(O)nc(O)c3cc21	587561245	GIXAYSMXWORJCX-SSDOTTSWSA-N	245.282	2.122	0	1	BEAF	
CC[C@@H](C)c1nc2cccc(C(N)=O)c2[nH]1	587955087	FYGLRMHPWPEDCL-SSDOTTSWSA-N	217.272	2.175	0	1	BEAF	
CC1=C(C=C[C@@H](C)O)C(C)(C)C[C@H](O)C1	2356616896	JUFKQNCQDFHWFD-GHMZBOCLSA-N	210.317	2.421	0	1	BEAF	
COc1c(C)cc(O)cc1CCC(C)=O	13335220	XJZLTDROZZMTHP-UHFFFAOYSA-N	208.257	2.231	0	1	BEAF	biogenic
C/C=C/c1cc(OC)c(OC)c(O)c1OC	14680048	LNULYVLKYVWZFB-AATRIKPKSA-N	224.256	2.451	0	1	BEAF	
Cc1[nH]c(=O)cc2c1C[C@@H](c1ccncc1)CC2	27102175	DEDDWQBSSLVMOJ-LBPRGKRZSA-N	240.306	2.351	0	1	BEAF	
Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1	63539645	URNZTLZSAVLTIZ-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
NC(=O)c1ccc(-c2c[nH]c3ncccc23)cc1	137774254	CHMUSLZWQQYODR-UHFFFAOYSA-N	237.262	2.329	0	1	BEAF	
NC1CCC(N[C@@H]2C[C@H]2c2ccc(O)cc2)CC1	149622066	OBDZEWSPDTWTEU-CXTZMWEQSA-N	246.354	2.108	0	1	BEAF	
CNc1nc(NC(C)C)nc2ccccc12	169336104	KUVHWYXTRNRFKD-UHFFFAOYSA-N	216.288	2.492	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2ccnc(Cl)c2[nH]1	586886104	DSTATSZUXONSTO-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
CN(C)C=C1C(=O)Nc2c(Cl)cccc21	1857622601	USWWIUOAUXGJSF-UHFFFAOYSA-N	222.675	2.195	0	1	BEAF	
CC1=C[C](N)N(CC(=O)c2ccc(C)cc2)C=C1	2356875167	CEFKYWBXYPUCMN-UHFFFAOYSA-N	241.314	2.402	0	1	BEAF	
CC[C@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@@H]1[C@H]23	13813613	BSRDYCVTHYSZET-PUHVVEEASA-N	235.327	2.003	0	1	BEAF	
CC(=O)O[C@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@H]21	14556862	UVHMHLNMYIOYOX-FAQVLOEFSA-N	210.273	2.472	0	1	BEAF	
Cc1c2n(ccc1=O)-c1ccccc1CC2	27211803	POEIHRYHSHOMRL-UHFFFAOYSA-N	211.264	2.245	0	1	BEAF	in-vivo
C[C@@H]1N=C(S)N(Nc2ccccc2)[C@@H]1C	29335653	UWJBLGQHQDXBCM-DTWKUNHWSA-N	221.329	2.392	0	1	BEAF	
O[C@H]1CCC[C@H]2c3cccnc3CC[C@@H]12	40676882	IREZDVNAXQWVTB-NDMJEZRESA-N	203.285	2.272	0	1	BEAF	
COc1ccc(F)c2c1CC(C)(C)[N+]([O-])=C2	40818114	QXPWYDUWJNOBMK-UHFFFAOYSA-N	223.247	2.098	0	1	BEAF	
COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1	45386833	AWSLSQGTMWLKRH-UHFFFAOYSA-N	243.266	2.437	0	1	BEAF	
CCOC(=O)Nc1cc2ccccc2oc1=O	96906391	RCMHTLFCBZRNAY-UHFFFAOYSA-N	233.223	2.361	0	1	BEAF	
C1=C2[C@H]3C[C@@H](CN2CCC1)[C@H]1CCCCN1C3	238758797	YIHBNZCJQJSZJP-KCQAQPDRSA-N	232.371	2.470	0	1	BEAF	
Cc1cc(C)c2[nH]c(C[C@@H](C)O)nc2c1	586891813	PPKQQEYPFUSXCR-SECBINFHSA-N	204.273	2.103	0	1	BEAF	
CC1=CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@H]1C[C@]2(C)O	2356589231	VDBDDFZMVUCSGG-PBOSXPJTSA-N	248.322	2.356	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@@H]3CN4CCCC[C@@H]4N1[C@H]23	2356393039	XKOXVHSFQDMHOU-SFDCQRBFSA-N	248.370	2.219	0	1	BEAF	
C=CC=CC[C@H]1C(=O)CC[C@@H]1CC(=O)O	2356697383	GZTJZQTVWWHUNH-NXEZZACHSA-N	208.257	2.189	0	1	BEAF	
CC=C(C)C(=O)OCC[C@@H](C)OC(=O)C(C)C	2356755617	BDTJNBVLLRMSAI-LLVKDONJSA-N	242.315	2.474	0	1	BEAF	
Cc1cc(C)c(C)c(O[P@](=O)(O)[C@H](C)N)c1	49111764	BVXOVSHFMPPPGO-SNVBAGLBSA-N	243.243	2.481	0	1	BEAF	
Cc1nc(NC(=O)C(C)C)c(C)c(C)c1O	221279273	ZBDOHBRNKYVQRD-UHFFFAOYSA-N	222.288	2.307	0	1	BEAF	
Cc1ccc(Cn2[nH]c3ccccc3c2=O)cn1	138046275	SFPXGACHZBKLPH-UHFFFAOYSA-N	239.278	2.081	0	1	BEAF	
CCCCOCCOC[C@@H](C)OCCCOC	95618176	PXWCUJRVSZCPHE-CYBMUJFWSA-N	248.363	2.261	0	1	BEAF	endogenous,in-man
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1	587236715	YHBWRXKCJCFKSF-UWVGGRQHSA-N	243.310	2.029	0	1	BEAF	
Nc1ncnc2[nH]c(/C=C/c3ccsc3)nc12	587026764	XRBWDPWKUZMKQM-OWOJBTEDSA-N	243.295	2.167	0	1	BEAF	
CC[C@H](C)CNC(=O)OCCCc1c[nH]cn1	13782934	IGFRVSYYVNOZIU-JTQLQIEISA-N	239.319	2.115	0	1	BEAF	
COc1cc(O)cc(C(=O)c2ccc(O)cc2)c1	26569796	LWVASFVCIHXYAK-UHFFFAOYSA-N	244.246	2.337	0	1	BEAF	
COc1cc2c(c(OC)c1C)CO[C@@H](C)C2	98085027	IJGNMTVHJAYUIH-QMMMGPOBSA-N	222.284	2.473	0	1	BEAF	
CN=[S@@](N)(=O)c1ccc(C(F)(F)F)cc1	1772616982	RLUQBOWVBCTTQX-OAHLLOKOSA-N	238.234	2.036	0	1	BEAF	
CCOC(=O)[C@H]1C[C@@H]1c1ccc(O)c(OC)c1	16052485	QZLUEKVALMNAEZ-ZJUUUORDSA-N	236.267	2.067	0	1	BEAF	in-vitro
O=C(NN1CC=CCC1)c1ccccc1Cl	27854174	WSTZFLXNNADMPE-UHFFFAOYSA-N	236.702	2.247	0	1	BEAF	
Clc1ccc([C@@H]2C[C@H]3C[C@@H]2CN3)cn1	28396084	PUMYSIXHQPYXGX-BBBLOLIVSA-N	208.692	2.200	0	1	BEAF	
COC(=O)Nc1cccc2ccc(C(=N)N)cc12	42966193	QRWVPIXNCDJOGY-UHFFFAOYSA-N	243.266	2.302	0	1	BEAF	in-vitro
Cc1cccc(-c2cnn3c(O)ccnc23)c1	101477143	MMOXBMOAPCBXPP-UHFFFAOYSA-N	225.251	2.410	0	1	BEAF	
Oc1ccc2ncn([C@@H]3CCCCC[C@H]3O)c2n1	118266805	KWLVHVJIXGNKQB-GHMZBOCLSA-N	247.298	2.003	0	1	BEAF	
Cc1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2n1	586912225	VHVPOXSKQNDMTD-QMMMGPOBSA-N	245.282	2.075	0	1	BEAF	
Cc1ccc(C(C)C)c(OC=C2NCCN2)c1	618012281	AFQQVNXTHGUXEQ-UHFFFAOYSA-N	232.327	2.489	0	1	BEAF	
Cc1cc(C)n(Cc2ccc([C@@H](N)N=O)cc2)n1	957993486	WTXRQVOBJBLJSS-ZDUSSCGKSA-N	244.298	2.272	0	1	BEAF	
C[C@H](O)C=C[C@]1(C)C=CCC(C)(C)C1=O	2356390886	MGSBKWPNOWBJCU-GWCFXTLKSA-N	208.301	2.485	0	1	BEAF	
CN1CCCCC2=C(N)c3ccccc3N[C]21	2356860441	ZHMVFXMCYLQBMA-UHFFFAOYSA-N	228.319	2.387	0	1	BEAF	
CC[C@@H](C)C(=O)c1cnc(OC)c(OC)c1O	49052862	FSOQXWGMTKOLCP-SSDOTTSWSA-N	239.271	2.033	0	1	BEAF	
CC(=O)N1CCC[C@H](Cc2ccc(C)cn2)C1	72187761	MMGLKGLMVLHBMB-CYBMUJFWSA-N	232.327	2.191	0	1	BEAF	
CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1ccco1)C2	100640547	JBTLJHIQAFDIPV-NXEZZACHSA-N	235.283	2.062	0	1	BEAF	
Cc1cc(C)nc(-n2nc3c(c2C)CCCC3)n1	103197995	DWZMFYARTYAIOT-UHFFFAOYSA-N	242.326	2.466	0	1	BEAF	
Oc1cccnc1CN[C@H]1C[C@@H]1c1ccccc1	113366617	PWFBATCZNVZOMS-OLZOCXBDSA-N	240.306	2.433	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)O[C@@H]1[C@H](O)C(C)(C)O2	138979960	RMSQWELHAFWDQP-BLFANLJRSA-N	228.332	2.324	0	1	BEAF	
C[C@H]1CO[C@]2(C)Oc3cc(O)cc(O)c3C[C@@H]12	169347787	JRVROSQSWLPQMV-LCWDIZFYSA-N	236.267	2.031	0	1	BEAF	
CC1=C[C@@]2(O)OC(=O)[C@@H](C)[C@@H]2c2cc(C)ccc21	238767800	MBTLCIPIGUKEFI-PSOPSSQASA-N	244.290	2.377	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(F)cc(F)c2[nH]1	586917838	WDKJRILUFBASHF-AJAUBTJJSA-N	210.183	2.301	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C)c(C)c2[nH]1	587235111	LCVMAYYJYTXCGH-ZJUUUORDSA-N	243.310	2.029	0	1	BEAF	
CCN1Cc2cc(OC)ccc2C[C@@H](C)C1=O	71294362	RVQZZQCFKFVYKR-SNVBAGLBSA-N	233.311	2.236	0	1	BEAF	
CCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73297109	WPCXNALFBKKRJT-AVGNSLFASA-N	224.300	2.407	0	1	BEAF	
CCOc1cc(C(=O)O)cc(OC)c1OCC	197099463	CYQOPJTYJJJBHN-UHFFFAOYSA-N	240.255	2.191	0	1	BEAF	
Cc1ccnc2[nH]c([C@H]3CC(=O)OC3(C)C)nc12	586911245	QXFRAQTXFJMPFT-MRVPVSSYSA-N	245.282	2.075	0	1	BEAF	
CCC[C@H](c1nc2c[nH]c(=N)[nH]c-2n1)C(C)C	587954992	DQPPKIIGRXOGRJ-QMMMGPOBSA-N	233.319	2.257	0	1	BEAF	
N[C@H](N=O)c1ccc(Br)s1	958032123	UOCCUAZCFZHXOX-RXMQYKEDSA-N	221.079	2.234	0	1	BEAF	
CN(C)C[C@H]1[C@H]2CC[C@@](c3ccccc3)(C2)[C@H]1O	1857639838	HGNFUCJMHJYHIN-TUUVXOQKSA-N	245.366	2.277	0	1	BEAF	
CO[C@@H]1CC(=O)O[C@H](C=Cc2ccccc2)C1	2356573751	ZPAJAUMVWJORSS-OLZOCXBDSA-N	232.279	2.420	0	1	BEAF	
CN1CCC[C@@H]1c1ccc2c(c1)OCO2	28106935	YIDSRQHYMDXMGU-SNVBAGLBSA-N	205.257	2.182	0	1	BEAF	
Clc1ncc(C2=CC[C@@H]3CC[C@@H]2N3)cn1	101484284	CBYHVJJDZBRRIY-SCZZXKLOSA-N	221.691	2.038	0	1	BEAF	
COc1ccc2c(c1)C1=C(C)C(=O)O[C@H]1CC2	169328332	SPLHNTWWYINMMJ-LBPRGKRZSA-N	230.263	2.340	0	1	BEAF	
Cc1sc(NC(=O)c2ccco2)nc1O	169687394	MZPQXPMCGCQUOA-UHFFFAOYSA-N	224.241	2.002	0	1	BEAF	
COc1cccc(CSCC(=O)O)c1OC	258528	KJJGMBIDYLZXIJ-UHFFFAOYSA-N	242.296	2.022	0	1	BEAF	
O=C(O[C@H]1C[C@@H]2CCC[C@@H]1N2)c1ccccc1	100837420	AKLGENRCHBXEKW-AVGNSLFASA-N	231.295	2.126	0	1	BEAF	
O=C(NCc1ccccc1)N1C[C@@H]2C=C[C@@H]1C2	104096106	RUEFMGHSRSCMNH-CHWSQXEVSA-N	228.295	2.157	0	1	BEAF	
CC(C)=CCOCN1C=CN(C)/C1=C/N=O	135930596	FDNXQXCQFDDYKU-FLIBITNWSA-N	223.276	2.211	0	1	BEAF	
CN1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1C2	202976374	JJGGJOXCHDPVTJ-UBHSHLNASA-N	245.322	2.326	0	1	BEAF	
[O-][n+]1ccc(C(F)(F)F)cc1-c1ccccn1	238809030	HTBVUFGQCFRCLB-UHFFFAOYSA-N	240.184	2.401	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2ccc(Cl)nc2[nH]1	586886357	FWXHCHFZZGLESJ-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
Cc1c(Cl)ccc2nc(C[C@H](C)O)[nH]c12	586892659	SYUBHUDNGZQYHX-LURJTMIESA-N	224.691	2.448	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2ncc[nH]c-2n1	586892716	VSFXOTUXIKWBEW-HQJQHLMTSA-N	202.261	2.208	0	1	BEAF	
C=C(NC(C)=O)c1nc2ccc(CC)cc2[nH]1	587202138	AKGBHJKHTVBUET-UHFFFAOYSA-N	229.283	2.232	0	1	BEAF	
CC[C@@H](C=C[C@](C)(O)CC(=O)O)C(C)C	2356544534	SZNQPFAEOXCITM-JQWIXIFHSA-N	214.305	2.451	0	1	BEAF	
N[C]1SC=CN1Cc1cccc(F)c1	2356827477	LJYGNADGEPICSU-UHFFFAOYSA-N	209.269	2.251	0	1	BEAF	
O=C(Nc1nnc(-c2cccs2)o1)C1CC1	4330390	YQHFILIMYAOWGH-UHFFFAOYSA-N	235.268	2.147	0	3	BEAF	
CC1=CCC[C@]2(C)C=C3OC(=O)C(CO)=C3C=C12	2356328087	OHGVSCLRXBJPHP-OAHLLOKOSA-N	244.290	2.402	0	1	BEAF	
C[C@@H]1CC(=O)N2CCC[C@@H]3C(=O)CC(=C3CC2)C1	2356435158	TYOYRTKTBOXLDO-GWCFXTLKSA-N	247.338	2.314	0	1	BEAF	
CCCCn1nc(C)c2c(C)cc(=O)oc21	27620581	PTDKNSKUIKBTEY-UHFFFAOYSA-N	220.272	2.406	0	1	BEAF	
Nc1cccc2c1S(=O)(=O)c1ccccc1O2	26247384	IGDZDOSMMRNDQX-UHFFFAOYSA-N	247.275	2.207	0	1	BEAF	
CCc1c(CN2CCOCC2)csc1C	20514403	IAUZSEOAWFLLNN-UHFFFAOYSA-N	225.357	2.451	0	1	BEAF	
CCC[C@@H]1CC=C[C@H](O)CCCC(=O)O1	2356616195	SQAZDQDTNRHIGZ-WDEREUQCSA-N	212.289	2.189	0	1	BEAF	
Cc1cccc2c1C1=NCCN1C(=S)S2	1857619336	LBRKPADINYILOC-UHFFFAOYSA-N	234.349	2.448	0	1	BEAF	
CC[C@H](C)c1oc(C[C@@H](C)O)cc(=O)c1C	14441981	KZLVNRCVVWMOEH-DTWKUNHWSA-N	224.300	2.385	0	1	BEAF	
COC(=O)/C=C1/CC(O)=Nc2ccccc2N1	17994720	DCPCAILLRHMNJO-FPLPWBNLSA-N	232.239	2.147	0	1	BEAF	
O=C1CC[C@]23CCN[C@H](Cc4ccccc42)[C@@H]3C1	201843229	KQSNKJUQYTZKHT-XHSDSOJGSA-N	241.334	2.212	0	1	BEAF	
COc1c(C)cc2ccc(O)c(C=O)c2c1O	14439251	SITNBMVOMZOXOP-UHFFFAOYSA-N	232.235	2.381	0	1	BEAF	biogenic,in-vitro
Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](C)O2	15118042	MDVVLGWXQJTHLW-YFKPBYRVSA-N	222.240	2.068	0	1	BEAF	biogenic,in-vitro
CC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(CO)C[C@]23C)C1	38764689	PXOZBWDPKXNHFQ-DZGBDDFRSA-N	236.355	2.360	0	1	BEAF	
COC(=O)CCCCc1ccc2c(c1)OCO2	84618467	BPTGDQHLMKVBQQ-UHFFFAOYSA-N	236.267	2.301	0	1	BEAF	
Oc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1	586898974	MCOAAYPIJCYNFE-DTORHVGOSA-N	232.283	2.287	0	1	BEAF	
C[C@H]1C[C@@H](C)Cc2cc3c(O)nc(O)nc3nc21	587562004	NJIAESPOJDEZOV-RQJHMYQMSA-N	245.282	2.122	0	1	BEAF	
N[C@H](COc1ccc2ccccc2c1)N=O	957756761	NIHKOPFQHJYGGN-LBPRGKRZSA-N	216.240	2.270	0	1	BEAF	
CN1CCc2cn(C)nc2[C@]1(C1CCC1)C1CC1	963953677	CEGYGHJAEWIQPY-HNNXBMFYSA-N	245.370	2.313	0	1	BEAF	
COC(=O)/C=C(C)/C=C\CO[C@H]1CCCCO1	5922519	PAVIZGYIHARLFQ-YWHPFHKKSA-N	240.299	2.205	0	1	BEAF	
Fc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)cnc1Cl	29544665	PKAQUVZVSSGSES-WEDXCCLWSA-N	226.682	2.482	0	1	BEAF	
O=C(O)/C=C/C(=O)OCc1cccc(Cl)c1	71341543	HACJCOCIDQKNLP-SNAWJCMRSA-N	240.642	2.024	0	1	BEAF	
C=C1OC(=O)c2c(OC)cc(OC)c(C)c21	84738830	NXGVLVFLPDSCCW-UHFFFAOYSA-N	220.224	2.153	0	1	BEAF	
Cc1nc2cc3c(cc2n1C)[C@@H]1CNC[C@@H]3C1	101032117	SOBKRFVVZYOGEO-UWVGGRQHSA-N	227.311	2.056	0	1	BEAF	
C1=C(c2ccncc2)C[C@H]2CNC[C@H]1C2	101576583	DYJPSVCASDBOSA-QWRGUYRKSA-N	200.285	2.094	0	1	BEAF	
Cc1cc2cccc(N[C@@H]3CCNC3)c2nc1O	473135654	QXGZERHYHTXDCF-LLVKDONJSA-N	243.310	2.023	0	1	BEAF	
Oc1nc(O)c2cc(CC3CCCC3)cnc2n1	587562198	RPZDDLFQVDZPID-UHFFFAOYSA-N	245.282	2.169	0	1	BEAF	
COC(=O)CC=Cc1ccc(OC)cc1	2356347989	ULQOIGCAIFTTRT-UHFFFAOYSA-N	206.241	2.272	0	1	BEAF	
Cc1ccc(CN2CCC=CS2(=O)=O)cc1	72102419	FUUVOXCJXGJGDX-UHFFFAOYSA-N	237.324	2.044	0	3	BEAF	
COc1cc(C(C)=O)cc2c1O[C@](C)(CO)C=C2	14508130	BGLSNKBXOCURCJ-AWEZNQCLSA-N	248.278	2.054	0	1	BEAF	
O=c1ccc2cccc3on4c(c1NCC4)c23	14514390	CNWOWHSRWIMIIY-UHFFFAOYSA-N	226.235	2.173	0	1	BEAF	
CC(C)Oc1ccc2c(c1)[C@H](O)[C@H](N)CCC2	26645653	SIDIHZUNMAKELI-KGLIPLIRSA-N	235.327	2.171	0	1	BEAF	
O=C(O)c1cccc(N2CCCCC2)c1C(=O)O	96911036	PAWLZNXEAFPHQK-UHFFFAOYSA-N	249.266	2.073	0	1	BEAF	
O=c1ccc2cc(N3CC=CC3)ccc2o1	102906212	RPOHFAALTUINHQ-UHFFFAOYSA-N	213.236	2.169	0	1	BEAF	
CCC(=O)[C@H]1[C@@H](CC)C[C@@H]2CC[C@@H]1N2C	169367066	PJJUIEUCPSGLBV-ZPFDUUQYSA-N	209.333	2.474	0	1	BEAF	
CC1=C2[C@@H](C=C3CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O	1857743634	XGWYTVVEGPJXCK-XHFWKOTNSA-N	248.322	2.356	0	1	BEAF	
C[C@@H]1NCCN2CC(C)(C)c3cccc1c32	1911574469	VICUMZMWGJDIHV-JTQLQIEISA-N	216.328	2.448	0	1	BEAF	
O=C(O)CCC=CCCCCC(=O)O	2356425325	CXGDCGIPEJKSCK-UHFFFAOYSA-N	200.234	2.052	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@@]21CCC[C@H]1O	2356780461	WYYLBHHFDCHFAL-FQEAEBOJSA-N	224.344	2.335	0	1	BEAF	
CCCCc1noc([C@H]2CN3CCC2CC3)n1	1547054	ISNGKKMSOUVHQA-NSHDSACASA-N	235.331	2.221	0	1	BEAF	
CCC[C@H](C)NC(=O)OCCCc1c[nH]cn1	13782932	SBNMGPFYHROSKF-JTQLQIEISA-N	239.319	2.257	0	1	BEAF	
CN[C@]12C[C@H](O)CC[C@H]1CCc1ccccc12	13831992	IBIVSJYTRPZVOL-UMVBOHGHSA-N	231.339	2.209	0	1	BEAF	
O[C@@](c1ccc(F)cc1)(c1cncnc1)C1CC1	28769106	SITVKQLSCKELFI-AWEZNQCLSA-N	244.269	2.262	0	1	BEAF	
COc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1	95579859	YSVOMDFBWJGXEL-WDEREUQCSA-N	230.311	2.103	0	1	BEAF	
Cc1nc(Cl)sc1C[S@@](C)(=N)=O	103173720	XTNVOLTXTMFOMD-LBPRGKRZSA-N	224.738	2.281	0	1	BEAF	
CC[C@@H](C[C@H]1COC(N)=N1)c1cccc(F)c1	148516849	PYKKVOQNJFGGGD-CABZTGNLSA-N	236.290	2.423	0	1	BEAF	
Cn1cc(O)c(=O)cc1/C=C/c1cccc(F)c1	1772606792	MUPCNNSIFUPPIE-AATRIKPKSA-N	245.253	2.400	0	1	BEAF	
CC(C)COc1ccc2c(=O)cc(CN)oc2c1	1857559939	OMIUHTQURJYTOX-UHFFFAOYSA-N	247.294	2.287	0	1	BEAF	
CC=CC=C[C@@H]1OCc2c(O)cccc2[C@@H]1O	2356652444	CYLYMTRKWBRVFY-KBPBESRZSA-N	232.279	2.457	0	1	BEAF	
c1ccc2cc(OCN3CCNCC3)ccc2c1	26673523	BSRPPIVTGUAYJG-UHFFFAOYSA-N	242.322	2.081	0	1	BEAF	
O=C(O)c1c(O)cc(O)cc1Cc1ccccc1	238768485	JJZORPAULBCJKE-UHFFFAOYSA-N	244.246	2.387	0	1	BEAF	
CC(=O)CSc1n[nH]c(-c2cccc(C)c2)n1	653671937	UHZARTJJNREECC-UHFFFAOYSA-N	247.323	2.461	0	1	BEAF	
Fc1ccc(-c2noc3c2CCNCC3)cc1	1857756421	ZUCQKAOSMQWPJG-UHFFFAOYSA-N	232.258	2.169	0	1	BEAF	
c1cc2c3c(c1)C1(CCC1)CN3CCNC2	1911575819	FXNYNESBWXXXTC-UHFFFAOYSA-N	214.312	2.032	0	1	BEAF	
O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1	13834196	FGVWMVPACIUGMM-HWKANZROSA-N	241.246	2.389	0	1	BEAF	
Cc1cc2c(c(CO)c1CCO)CC(C)(C)C2	14516147	BQJOEAFEARPHDH-UHFFFAOYSA-N	234.339	2.147	0	1	BEAF	
CSc1nc([C@H](O)c2ccco2)co1	40827669	ZPGIPBYUMGNMKD-QMMMGPOBSA-N	211.242	2.071	0	1	BEAF	
O=C1Nc2ccccc2[C@@]12C[C@H]2c1ccccn1	104351077	ZCZVSRKERIIHOL-XHDPSFHLSA-N	236.274	2.459	0	1	BEAF	
CC=CC=CC=C[C@@H]1C[C@H](O)C[C@H](O)[C@H]1C	2356716870	AOFKGHCPEZTWMZ-CRWXNKLISA-N	222.328	2.443	0	1	BEAF	
COC(=O)Nc1ccc(C)c2nsnc12	204475	SPCCIRLKZJJUFG-UHFFFAOYSA-N	223.257	2.178	0	3	BEAF	
O=C(O)C[C@@H]1CCCc2ccccc2[C@@H]1O	3782206	LVMKJEGBKLMTAR-GXFFZTMASA-N	220.268	2.147	0	1	BEAF	
C/C=C/C=C/[C@@H]1OCc2c(O)cccc2[C@H]1O	13480149	CYLYMTRKWBRVFY-YEBSBPBLSA-N	232.279	2.457	0	1	BEAF	
COc1cc(C(=O)C[C@@H]2CCCN2C)ccc1O	14688963	LBNRVYIIEPDWHO-NSHDSACASA-N	249.310	2.068	0	1	BEAF	
NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1	17014147	BKESXHFXVXCRRP-QNWHQSFQSA-N	213.280	2.078	0	1	BEAF	
C[C@H](Oc1ccccc1)[C@H](O)CNC(C)(C)C	28227111	YHEKOJLUDINMTM-WCQYABFASA-N	237.343	2.203	0	1	BEAF	
O[C@H](C[n+]1ccccc1Cl)c1ccccc1	38142954	NPVRSFKESQFGHJ-GFCCVEGCSA-N	234.706	2.361	0	1	BEAF	
O=C(Cc1cnccn1)c1cc2ccccc2[nH]1	66075628	HQFWDLMQGMGZKY-UHFFFAOYSA-N	237.262	2.383	0	1	BEAF	
CC1(C)C=Cc2c(ccc3c2OC[C@@H](O)C3)O1	103241710	KAZSRFGQIWPLLH-JTQLQIEISA-N	232.279	2.167	0	1	BEAF	
CC(C)C[C@H](O)c1nc2c(Cl)ncnc2[nH]1	586900260	CCJIUUVSNDGVIX-LURJTMIESA-N	240.694	2.086	0	1	BEAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccnc2[nH]1	587962362	IBLDVWZGPLECGF-RKDXNWHRSA-N	229.283	2.116	0	1	BEAF	
CC[C@@H]1C(=O)CC[C@@]12NCCc1c(C)ccnc12	963070552	OCVGAUYGFKTRLG-IUODEOHRSA-N	244.338	2.120	0	1	BEAF	
C=CC=CC[C@@H]1C(=O)CC[C@H]1CC(=O)O	2356697385	GZTJZQTVWWHUNH-UWVGGRQHSA-N	208.257	2.189	0	1	BEAF	
COP(=O)(OC)[C@H](O)/C=C/c1ccco1	31904752	NROBREGWPDWSHZ-CYNONHLPSA-N	232.172	2.097	0	1	BEAF	
CC(C)=CCNC(=N)Nc1ccc(CN)cc1	42920051	KCPKWKCQYOFATH-UHFFFAOYSA-N	232.331	2.048	0	1	BEAF	
Cc1ccc([C@H]2NC(=S)N3CCCCN23)cc1	96282418	VTGUDMRESLMOFN-LBPRGKRZSA-N	247.367	2.195	0	1	BEAF	
c1ccc(COc2cc3n(n2)CCCC3)nc1	96911197	PSEDSDZTDIECDY-UHFFFAOYSA-N	229.283	2.193	0	1	BEAF	
NCc1cccc(-c2nc3cccc(O)c3[nH]2)c1	587247069	UFDFJNASEMCSES-UHFFFAOYSA-N	239.278	2.394	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc[nH]1)O2	587396050	JCXGDTYUADSHBL-LBPRGKRZSA-N	243.266	2.007	0	1	BEAF	
CC[C@@H](C)c1nc2cc(C(=O)OC)ncc2[nH]1	587955994	NCLMEWUMAQYBPR-SSDOTTSWSA-N	233.271	2.258	0	1	BEAF	
N[C@H](N=O)c1ccc([C@H](N)N=O)c2ccccc12	957756786	PGSUSIGHXDETAS-VXGBXAGGSA-N	244.254	2.287	0	1	BEAF	
NC[C@H]1CC[C@]2(N)c3ccccc3CC[C@@H]2C1	13832006	IVGRCHWIUFCWHC-NJZAAPMLSA-N	230.355	2.162	0	1	BEAF	
CC(=O)CC[C@@H]1[C@]2(C)CC(=O)C[C@@]1(C)CO2	15169316	WFJIRKYCKBTOGT-AVGNSLFASA-N	224.300	2.130	0	1	BEAF	endogenous,in-man
O=c1cc(N2CC=CC2)c2ccccc2o1	102958593	OFUUQOVDJQZMOE-UHFFFAOYSA-N	213.236	2.169	0	1	BEAF	
COC(=O)/C=C/CCCCCCCO	197658656	UWJQRRLFMAEIOB-VQHVLOKHSA-N	200.278	2.049	0	1	BEAF	
CC(=O)Nc1ccc2c(c1)SN1CCCN=C21	299869205	UFZVYPVIAAYYKE-UHFFFAOYSA-N	247.323	2.118	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)N=O)O2	587385559	DABSWNSDEZREBV-ISVAXAHUSA-N	248.282	2.456	0	1	BEAF	
Cc1cnc2[nH]c(C[C@@H]3CCC(=O)[C@@H]3C)nc2c1	587961458	FZVGONIUROPNCM-ZJUUUORDSA-N	243.310	2.424	0	1	BEAF	
COC(=O)c1cc2nc(C=C3CCC3)[nH]c2cn1	587965679	VGCRBMDKFGDRRE-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
CCCc1oc(CCCO)c(C(=O)OC)c1C	1772626872	QZDAEGGXBNLWND-UHFFFAOYSA-N	240.299	2.252	0	1	BEAF	
O=C(c1ccc(O)c2ncccc12)N1CCCC1	1857744996	LADKQHPUKVVGHT-UHFFFAOYSA-N	242.278	2.176	0	1	BEAF	
CC1(C)C=Cc2c(cc3c(c2O)C(=O)OC3)O1	14689493	ZYOUEEMPKPNVQW-UHFFFAOYSA-N	232.235	2.247	0	1	BEAF	endogenous,in-man
COC(=O)[C@H](c1cccc(C)c1)[C@H]1CCCCN1	28227174	NRBMYZAWNJOHPY-ZIAGYGMSSA-N	247.338	2.394	0	1	BEAF	
c1ccc2c(c1)C[C@@H]1C(c3ccncc3)=NN=C21	33821386	ABXZUWDJLKDETG-CYBMUJFWSA-N	233.274	2.461	0	1	BEAF	
CC(C)NCC(=O)Nc1nsc2ccccc12	40405780	KBRZIZJPHSLRKY-UHFFFAOYSA-N	249.339	2.233	0	1	BEAF	
CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1	103245677	RINMEARBKHAZDV-UHFFFAOYSA-N	229.283	2.030	0	1	BEAF	
Nc1ccnc2[nH]c(-c3ccc(F)c(F)c3)nc12	587144856	DLZFJBLXUIIJHT-UHFFFAOYSA-N	246.220	2.485	0	1	BEAF	
CO[C@]12C=C[C@H](CC1)c1c(O)ccc(O)c12	1613644	XYSICFSWILOHCC-AMIZOPFISA-N	218.252	2.387	0	1	BEAF	
CCCC(=O)NC[C@H]1Cc2ccc(OC)cc21	26992678	QWJALEIUJNONIK-LLVKDONJSA-N	233.311	2.251	0	1	BEAF	
O=C(O)c1[nH]nc2c1CC[C@@H]2c1ccccc1	28948742	IEVZWFNMADRRQP-SECBINFHSA-N	228.251	2.186	0	1	BEAF	
Clc1cccc(Nn2cnc3c2C3)c1	42922154	DVRBTXWYUJCSKX-UHFFFAOYSA-N	205.648	2.316	0	1	BEAF	
CCOC(=O)c1nn(C(=O)CC)c2ccccc12	72176488	ABEHZLCDNBUVNB-UHFFFAOYSA-N	246.266	2.263	0	1	BEAF	
C1=C(c2ccccn2)[C@H]2CC[C@H](CC1)N2	100038275	KAFONDJFZVCZCU-GXFFZTMASA-N	200.285	2.379	0	1	BEAF	
Cc1cc2c(cc1F)[C@@H]([C@@H]1CCOC1)NCC2	962090442	IWKNXGMCBZAREI-BXUZGUMPSA-N	235.302	2.357	0	1	BEAF	
CCOP(=O)(OCC)[C@@H]1C[N@]1C(C)C	1857622863	SBGCVMMWLIQWAK-NXEZZACHSA-N	221.237	2.303	0	1	BEAF	
CCCCC[C@@H](O)c1oc(C)cc(=O)c1O	1857770658	QIOSZDUREZAJIO-SECBINFHSA-N	226.272	2.268	0	1	BEAF	
CCCCN1CCNC[C@H]1Cc1ccc(O)cc1	61688122	IZGNHJSNTXBVKU-CQSZACIVSA-N	248.370	2.009	0	3	BEAF	
CN1CC[C@@]2(CCCc3c(O)cccc32)C1	27737764	KBNGKEIWECJHLZ-AWEZNQCLSA-N	217.312	2.302	0	1	BEAF	
COc1ccc2nc(C)c3c(C)nc(C)n3c2n1	49111985	BUSWFVPKVZTMNZ-UHFFFAOYSA-N	242.282	2.211	0	1	BEAF	
COc1cc(CCO)cc2c1OC(C)(C)C=C2	103175564	XSEXJCRLMZFKQK-UHFFFAOYSA-N	234.295	2.414	0	1	BEAF	
Cc1ccc(-c2nc(=O)c3cccnc3[nH]2)cc1	146185677	IEAABOUDNZKBMW-UHFFFAOYSA-N	237.262	2.294	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@H]2[C@H]2CCC[C@@H]12	194833213	VNZKKMGMOWIIAK-DKZXUEBISA-N	214.312	2.427	0	1	BEAF	
Cc1ccccc1C[C@@H](C)C1=NCCN1	473121823	HDBLYESYOKKSIO-LLVKDONJSA-N	202.301	2.175	0	1	BEAF	
CCN(CC)C[C@H]1C[N@]1Cc1ccc(OC)cc1	1857622677	FZHKRMXSIWEPCK-YOEHRIQHSA-N	248.370	2.221	0	1	BEAF	
C[C@H]1CC=CCC[C@H](O)CCCC(=O)O1	2356848533	PFYIIATUFRENPK-QWRGUYRKSA-N	212.289	2.189	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@H]1[C@@H](C)C(=O)O[C@@H]21	898328	BXBCLQRTBGRRDB-YJKIEOBBSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
NC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)c1ccccc1	5681626	KMBYZBYRJLMRAY-XQHKEYJVSA-N	243.306	2.017	0	1	BEAF	
O=C1Sc2ccccc2C(=O)N2CCCC[C@H]12	6583005	XCOGZIRHVGSWIA-SNVBAGLBSA-N	247.319	2.314	0	1	BEAF	
CN1CCC[C@H]1COc1cc(F)cc(F)c1	26389698	RWDRKNXFPKPXKG-NSHDSACASA-N	227.254	2.438	0	1	BEAF	
CN1C(=S)[C@H](CCC(=O)O)c2ccccc21	100368884	LBALNCFWTZTSFW-SECBINFHSA-N	235.308	2.412	0	1	BEAF	
Cc1cc(/N=c2/ssnc2Cl)n[nH]1	100475688	QJQUWLCLTZUIIK-SOFGYWHQSA-N	232.721	2.122	0	1	BEAF	
CC[C@@H](C)/N=c1\c(N)c(O)oc2ccccc12	104068650	PWZBUSGGTAUEEJ-MFDJHEEKSA-N	232.283	2.420	0	1	BEAF	
Cc1cncc2nc([C@@H](N)c3ccsc3)[nH]c12	587027188	QHGOPWBSGVQNSA-JTQLQIEISA-N	244.323	2.376	0	1	BEAF	
CC(C)=CCc1ccc2c(c1)NC(=O)[C@H]2O	2356677683	VDXLXRFOBZYOIJ-LBPRGKRZSA-N	217.268	2.181	0	1	BEAF	
c1cc2[nH]snc2c2nc(C3CC3)nc12	100582186	KEKDTXLRDCPUEJ-UHFFFAOYSA-N	216.269	2.445	0	3	BEAF	
CCCN(c1ccncc1)n1ccc(C=O)c1	13746004	NVMMEAZQVGNMQV-UHFFFAOYSA-N	229.283	2.375	0	1	BEAF	
CCCC[C@]1(c2cccc(C)c2)NC(=O)NC1=O	13761052	GILINUGWAVSGLZ-CQSZACIVSA-N	246.310	2.220	0	1	BEAF	
CC(=O)Oc1cc(-c2ccccc2)oc(=O)c1	14505255	OHDPDWJWSCVXRR-UHFFFAOYSA-N	230.219	2.232	0	1	BEAF	
CCN(CC)C[C@@H]1CN1Cc1ccc(OC)cc1	66075010	FZHKRMXSIWEPCK-XPCCGILXSA-N	248.370	2.221	0	1	BEAF	
Cc1ccc2oc(=O)ccc2c1N1CC=CC1	102905843	BHMHKMWLSHLRNV-UHFFFAOYSA-N	227.263	2.478	0	1	BEAF	
Fc1ccc(-c2cn3ccnc3nn2)cc1F	584904647	XBCQPBDYPOLZBE-UHFFFAOYSA-N	232.193	2.070	0	1	BEAF	in-vitro
Cc1ccc2nc(-c3csc(O)n3)[nH]c2n1	587016358	AFHKCLAONDJDLK-UHFFFAOYSA-N	232.268	2.095	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1Cn1cncn1	587636376	ZALJGAHQOIXAJM-UHFFFAOYSA-N	230.246	2.255	0	1	BEAF	
Cc1cc2c([C@](C)(O)CO)ccc(C)c2cc1O	13381369	NUGNBKUCKSHEKS-OAHLLOKOSA-N	246.306	2.362	0	1	BEAF	biogenic,in-vitro
CSc1nncc2c(C)nc(C(C)C)n12	29414272	QWQBEAVLLKLQKE-UHFFFAOYSA-N	222.317	2.278	0	1	BEAF	
O[C@@H]1C[C@H]2C[C@@H](C3CCCCC3)O[C@H]2O1	103293562	BTOOMMSARUJSAL-RHYQMDGZSA-N	212.289	2.037	0	1	BEAF	
Oc1ccc2ncn(-c3ccsc3)c2n1	118271314	DEQNYJMZPNTAMS-UHFFFAOYSA-N	217.253	2.188	0	1	BEAF	
O=C(O)CCCC=CCC=CC=CCO	2356306505	DCPKTKYJZGSMIY-UHFFFAOYSA-N	210.273	2.292	0	1	BEAF	
CC(O)=C(O)c1cn(C)c2cccc(O)c2c1=O	2356405547	WSSVOELYOLACNP-UHFFFAOYSA-N	247.250	2.049	0	1	BEAF	
CC(C)(O)[C@H](O)CC[C@]1(C)C2C[C@@H]3C1[C@@H]3C2	2356434906	JGIGLIGZJLGKPS-GBUUTEHDSA-N	224.344	2.191	0	1	BEAF	
CCC=CC[C@H]1[C@H](CC(=O)OC)CC[C@H]1O	2356565093	OOYCGMQJIWHWHA-SDDRHHMPSA-N	226.316	2.293	0	1	BEAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]([C@H]1c1ccccc1)N2C	26493423	ODWJKBSYGHJPOP-XJFOESAGSA-N	245.322	2.036	0	1	BEAF	
CO[C@@H](CN(C)N)c1ccc2ccccc2c1	64499320	YJWVUCNSIKDYHG-AWEZNQCLSA-N	230.311	2.333	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(=N)[nH]cc2[nH]1	586885996	ATSISOLFGZWWLQ-KRTXAFLBSA-N	216.288	2.274	0	1	BEAF	
CSC=CC(=O)N(C=O)CCc1ccccc1	2356422304	LKCSCOARELCITG-UHFFFAOYSA-N	249.335	2.091	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC[C@]1(CO)CC2	2356678086	RLEICNWFZKCGKI-IGQOVBAYSA-N	224.344	2.480	0	1	BEAF	
CCCCOCCOC[C@H](C)OCCCOC	95618177	PXWCUJRVSZCPHE-ZDUSSCGKSA-N	248.363	2.261	0	1	BEAF	endogenous,in-man
O=C(O)/C=C/C=C/c1nc2cc(F)ccc2[nH]1	587967329	HASNASDUBQAPHV-ZPUQHVIOSA-N	232.214	2.356	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccn1	1857596091	YIUDIFPFHAOQNN-NSHDSACASA-N	231.299	2.387	0	1	BEAF	
COC(=O)CC=C1c2ccccc2[C@@H](O)[C@H]1C	1857622592	WXJPHQOFHTYCSW-XPTSAGLGSA-N	232.279	2.316	0	1	BEAF	
O[C@@]1(c2ccccc2)CNCCc2ccccc21	4029125	XIWKEQAHMUGEMX-MRXNPFEDSA-N	239.318	2.068	0	3	BEAF	biogenic
CCN1CCC[C@@H]1C(=O)Nc1ccccc1C	32251758	OJXQWBFZWRMVPX-CYBMUJFWSA-N	232.327	2.418	0	1	BEAF	
CC(C)c1nsc([C@@H]2CN3CC[C@H]2C3)n1	58587268	GFMPVNCSAQXQBT-DTWKUNHWSA-N	223.345	2.081	0	1	BEAF	
CC1(C)[C@@H]2CC=C(CN3CCC(O)CC3)[C@@H]1C2	100412687	NNERQESYPIHJCJ-OCCSQVGLSA-N	235.371	2.436	0	1	BEAF	
CC1=C2CC[C@](C)(O)[C@@H]2CC2=C(C)C(=O)O[C@H]2C1	207909317	MDVGVCGUQWWZSM-IPYPFGDCSA-N	248.322	2.500	0	1	BEAF	
COC(=O)CC/C=C/c1ccccc1CO	299831343	YPJSQKXQRXYJAS-QPJJXVBHSA-N	220.268	2.145	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)C[C@@]1(C)C2(C)C	2356534728	PNMNBRKTNJSELE-KZWBYHQPSA-N	240.343	2.371	0	1	BEAF	
CCn1nnc(NCc2ccc(C(C)C)cc2)n1	95665616	IPHGWKLDRUCHDQ-UHFFFAOYSA-N	245.330	2.429	0	3	BEAF	
O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1	36242113	FDCZNTRDFIFBDU-OWOJBTEDSA-N	228.251	2.295	0	1	BEAF	
COC(=O)C1(SC)[C@H]2CC[C@H]3[C@H]2CC[C@H]31	102942052	ORNIXINUVFVRML-NSGSHLJASA-N	226.341	2.327	0	1	BEAF	
COc1cc2nc(C3CCC3)[nH]c2cn1	586884210	LQBLOCPZXNKVLW-UHFFFAOYSA-N	203.245	2.234	0	1	BEAF	
Cc1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2n1	586912224	VHVPOXSKQNDMTD-MRVPVSSYSA-N	245.282	2.075	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@@H]3CCOC3)nc12	586913059	ZQTQBJAVIQNECO-SSDOTTSWSA-N	237.690	2.424	0	1	BEAF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@H](C)C2	2356580390	PWWSISOORXDCMX-FEUHOPSXSA-N	244.338	2.490	0	1	BEAF	
COc1ccc2c(c1)[C@@H](n1cccc1)C(=O)N2C	206035479	DZWCAJADCSGZGN-CYBMUJFWSA-N	242.278	2.063	0	3	BEAF	
c1nc(NC2CCC2)c2ncn(CC3CC3)c2n1	26948575	QPHLHCBOTHDRLK-UHFFFAOYSA-N	243.314	2.201	0	1	BEAF	
C/C=C/c1c(-c2ccccc2)nn(C)c(=O)c1N	28655238	CFSAPBCTWFNTRK-XVNBXDOJSA-N	241.294	2.063	0	1	BEAF	
Oc1ccc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1	101058145	SMACJRJUIUCUKX-NXEZZACHSA-N	226.279	2.115	0	1	BEAF	
COc1ccccc1-n1cnc2ccc(O)nc21	118266441	IKOBKTUNPXBJDS-UHFFFAOYSA-N	241.250	2.135	0	1	BEAF	
C[P@](=O)(O)c1ccc(C(F)(F)F)cc1	149339268	VUAJFFKVLLWGAM-UHFFFAOYSA-N	224.118	2.231	0	1	BEAF	
CC1(C)C[C@@]23[C@H]4COC(=O)[C@@H]2CC[C@H]1[C@H]3CC4=O	195516184	BBIDMUQZCCGABN-KVYUDQOQSA-N	248.322	2.191	0	1	BEAF	
C[C@H](/C=C/Oc1ccc2ccc(=O)oc2c1)CO	238767275	JAYZSRBMHBCFRV-VQCYPWCPSA-N	246.262	2.314	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@H](N)C3CC3)nc2c1	587255482	HOSVMMRKIJGVND-SNVBAGLBSA-N	219.263	2.420	0	1	BEAF	
N[C@H](Cc1cccc2ccccc12)N=O	957756806	QULQBFSRWZCQSM-LBPRGKRZSA-N	200.241	2.434	0	1	BEAF	
C[C@@H]1CC[C@H]2C(C)(C)C(=O)[C@H]3C[C@H](O)[C@@]12C3	2356348112	ZPXYQKMXCQAADS-SEKJGCFDSA-N	222.328	2.399	0	1	BEAF	
Oc1nc(=S)[nH]c2nc(-c3ccccc3)[nH]c12	13756638	SPKQQINEKCOXTJ-UHFFFAOYSA-N	244.279	2.388	0	1	BEAF	
Cc1nc(C(=O)O)cc2c3cccnc3n(C)c12	28867877	LHAZTGBHRAKJQE-UHFFFAOYSA-N	241.250	2.128	0	1	BEAF	
Cc1nnsc1-c1nnc(-c2ccco2)o1	103218593	SNJMUYGSCWGZDY-UHFFFAOYSA-N	234.240	2.157	0	1	BEAF	
CC(=O)[C@@H]1CO[C@H](OCCc2ccccc2)[C@@H]1C	238761971	MLZLTBQEUUTTTP-DFBGVHRSSA-N	248.322	2.443	0	1	BEAF	
Oc1cccc2nc(CCOCC3CC3)[nH]c12	587782981	BREGUJSYOIUDPZ-UHFFFAOYSA-N	232.283	2.238	0	1	BEAF	
O=C(c1c(O)c2ccccc2oc1=O)C1CC1	6810548	RNWLOIIIOUQVPR-UHFFFAOYSA-N	230.219	2.091	0	1	BEAF	
Cc1cc(C2=CC[C@@H]3CC[C@H]2N3C)on1	13519555	TUBSNCPTBCMIIM-MWLCHTKSSA-N	204.273	2.233	0	1	BEAF	
O=C(O)Cc1ccc(C[C@@H]2CCCC2=O)cc1	26274032	ZTILNNBAMDTFFE-LBPRGKRZSA-N	232.279	2.225	0	1	BEAF	
CC1=C(C)C(=O)N(CCCc2ccccc2)C1=O	71317919	QWRPNUCONJHYEU-UHFFFAOYSA-N	243.306	2.324	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cccc(C(=O)O)c2[nH]1	586901585	SRADRTQQYHINKN-JTQLQIEISA-N	248.282	2.341	0	1	BEAF	
Cc1ccc2nc(COC(F)(F)F)[nH]c2n1	587124824	OSJJMRVCSDNRPA-UHFFFAOYSA-N	231.177	2.303	0	1	BEAF	
Cc1cnc2[nH]c(CCOCC3CC3)nc2c1	587783680	YOQMQYSHQZNELU-UHFFFAOYSA-N	231.299	2.235	0	1	BEAF	
CC(C)[C@@H](O)CCCCC[C@@H]1C=CC(=O)O1	2356808354	YRYNLBKJVMEPQP-NEPJUHHUSA-N	226.316	2.435	0	1	BEAF	
C=C1C=C(C=Cc2ccc(O)cc2)C(=O)O1	2356840721	MTVGWSOXFKXUBB-UHFFFAOYSA-N	214.220	2.402	0	1	BEAF	
CN1C[C@@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)C2	29223102	JJGGJOXCHDPVTJ-KWCYVHTRSA-N	245.322	2.326	0	1	BEAF	
Cc1cc(/C=C2\CN3CCC[C@@H]2C3)on1	29565277	ARZOYSBDVRQNMW-VUUNSECVSA-N	204.273	2.092	0	1	BEAF	
CC(=O)CCC(=O)c1c(C)cc2n1CCC2	95620528	NLJUZIDVCBWHAK-UHFFFAOYSA-N	219.284	2.295	0	1	BEAF	endogenous,in-man
OC[C@]12N[C@@H](Cc3ccccc31)c1ccccc12	100649241	YFKAGZCIJHYSFZ-HOTGVXAUSA-N	237.302	2.123	0	1	BEAF	
Cc1nc(Cl)sc1C[S@@](C)(=O)=NC#N	103215632	ILJHIIZTMCDWIS-CQSZACIVSA-N	249.748	2.184	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2ccccc2[nH]1	587966165	AJEDLAMSEDZKGB-FCXRPNKRSA-N	214.224	2.217	0	1	BEAF	
CC(C)(C)C(=O)N1NC(=O)C[C@H]1c1ccccc1	1857545113	XQZWPPAEQPCNJL-NSHDSACASA-N	246.310	2.037	0	1	BEAF	
COc1cccc2c1C(=O)O[C@@H]2CC[C@@H](C)O	2356575952	IMCPAQHSMNCJDT-PSASIEDQSA-N	236.267	2.068	0	1	BEAF	
COc1ccc2[nH]cc(CCN(C)C)c2c1F	13835553	CTEKFOKTEGQYLO-UHFFFAOYSA-N	236.290	2.420	0	1	BEAF	
NC(=O)/C=C1\CCc2cc(Cl)c(F)cc21	27419533	PCORAZLRLDVXFI-QPJJXVBHSA-N	225.650	2.294	0	1	BEAF	
Cc1cc(C2=CC[C@H]3CC[C@H]2N3C)on1	100813900	TUBSNCPTBCMIIM-GXSJLCMTSA-N	204.273	2.233	0	1	BEAF	
Cc1ccc(-c2cnn3c(O)cc(O)nc23)cc1	169342394	IWGALOIXURQHMH-UHFFFAOYSA-N	241.250	2.116	0	1	BEAF	
O=C1N[C@@H]2CC[C@H](C2)[C@@H]1c1ccccc1	195517345	BUOOGLKBTUCHMT-UTUOFQBUSA-N	201.269	2.069	0	1	BEAF	
CC(=O)Oc1ccc(C)c2cc(C)c(=O)oc12	238748948	MKOUKJWCVRLHME-UHFFFAOYSA-N	232.235	2.335	0	1	BEAF	
CCC[C@H]1C[C@@H](O)c2ccc(O)cc2O1	299834307	LEJSWGDPLZQSNK-GXSJLCMTSA-N	208.257	2.377	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(Cl)cnc2[nH]1	586916863	HOLFTVDCFUAXMR-MHTLYPKNSA-N	209.636	2.071	0	1	BEAF	
Fc1ccc(OCc2nc3cnncc3[nH]2)cc1	587168278	DWVZVEBBTNKJCJ-UHFFFAOYSA-N	244.229	2.071	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC1=O)O2	587406094	FPXQNRDUNFWGBD-CQSZACIVSA-N	245.278	2.034	0	1	BEAF	
Cc1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2n1	587962411	IVDBVIKMZPLVPB-NXEZZACHSA-N	243.310	2.424	0	1	BEAF	
CSCCCCC[C@@](C)(CC(=O)O)C(=O)O	2356314216	SCHLBBVFIYUSPQ-NSHDSACASA-N	248.344	2.475	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C=C[C@]3(C)[C@@H]2C1	2356513200	VTWIQPRUISOYRS-AETLKFDBSA-N	234.339	2.278	0	1	BEAF	
CN1CCC2=C(N)c3cc(Cl)ccc3N[C]21	2356837427	QMUVOWURXYBLHW-UHFFFAOYSA-N	234.710	2.260	0	1	BEAF	
CN(C)C1=NCCN1CCCC1CCCC1	36386685	BTQXSMFYMOETDT-UHFFFAOYSA-N	223.364	2.190	0	3	BEAF	
COC(=O)c1coc(C2=CN3CCC2CC3)c1	13766611	KGQWSXHLBXVECT-UHFFFAOYSA-N	233.267	2.133	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(F)c(F)cc2[nH]1	586916614	BBRVBSDOSBZVGO-AJAUBTJJSA-N	210.183	2.301	0	1	BEAF	
Cc1cnc2[nH]c(C[C@H]3CCC(=O)[C@@H]3C)nc2c1	587961452	FZVGONIUROPNCM-NXEZZACHSA-N	243.310	2.424	0	1	BEAF	
CC1=C[C@H]2CC(C)(C)[C@H]1C[C@@H](O)C1=CC(=O)O[C@H]12	2356407069	OPFPNLNBWGYRAV-ZKCLLBTKSA-N	248.322	2.211	0	1	BEAF	
O=C1c2ccccc2O[C@@H]2C=CC(O)=C(O)[C@@H]12	2356725538	OJBQZHOLKAXZQY-GHMZBOCLSA-N	230.219	2.144	0	1	BEAF	
CN(C)C[P@@](=O)(Nc1ccccc1)N(C)C	3230530	KXMMOUCBNZUGFG-MRXNPFEDSA-N	241.275	2.372	0	1	BEAF	
O=P(O)(O)COc1ccc2ccccc2c1	13836397	YJTVLRKHXZCXAI-UHFFFAOYSA-N	238.179	2.354	0	1	BEAF	
C/C=C(\NC(=O)[C@@H](CC)CCCC)C(=O)O	26021976	ILYMBAQVBJAPNQ-LKJZUNMESA-N	227.304	2.307	0	1	BEAF	
C[C@@H](c1ccc(Cl)nc1)[S@@](C)(=O)=NC#N	35924012	FEXDVTRZRUHVJU-NZFNHWASSA-N	243.719	2.375	0	1	BEAF	
CN1CCN(C)[C@H](C23CC4CC(CC(C4)C2)C3)C1	40587815	MZTNGIAWUSMLEO-DQGBIZLVSA-N	248.414	2.449	0	1	BEAF	
C/C=C1\[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@H](C)C2	100650673	PWWSISOORXDCMX-HFKOUXJJSA-N	244.338	2.490	0	1	BEAF	
Cc1cncc2nc([C@@](C)(O)C(C)C)[nH]c12	586891172	TUWWJTPQGISOLZ-LBPRGKRZSA-N	219.288	2.130	0	1	BEAF	
NC(=O)c1cccc2nc(C=C3CCC3)[nH]c12	587964595	DPXQBUALTLEJEU-UHFFFAOYSA-N	227.267	2.229	0	1	BEAF	
C[C@H]1NC[C@@H](C(=O)O)c2c1[nH]c1ccccc21	2356477479	XPQOARAAVQVKOK-VXNVDRBHSA-N	230.267	2.000	0	1	BEAF	
Cc1nc(C)n2ncc(-c3ccccc3)c2n1	26499500	JPAXEAVHAXKFKT-UHFFFAOYSA-N	224.267	2.408	0	1	BEAF	
Cc1ccc2c3c1CCC[C@H]3CN(C(=N)NO)C2	27845321	FGFHFHXVPZXINJ-JTQLQIEISA-N	245.326	2.144	0	1	BEAF	
COc1cc2c3c(cn(C)c3c1OC)CCN2	29132095	GEAPABQRLPJCNZ-UHFFFAOYSA-N	232.283	2.164	0	1	BEAF	
CCc1cccc(OCc2cc(O)n[nH]2)c1	95554660	TWIIJBHVCFCLDC-UHFFFAOYSA-N	218.256	2.257	0	1	BEAF	
COc1ccc(C2=C[C@@H]3CNC[C@H](C2)C3)cn1	95572143	PMMKTOLCURGBKI-MNOVXSKESA-N	230.311	2.103	0	1	BEAF	
O=CNc1cc2c3ccccc3nc-2c[nH]1	100683008	UZPZWVRJKLJLMN-UHFFFAOYSA-N	211.224	2.236	0	1	BEAF	in-vivo
CN1CC[C@]2(C)C[C@@H]1Cc1ccc(O)cc12	101249864	SGPDQCOZBVOUMT-SMDDNHRTSA-N	217.312	2.300	0	1	BEAF	
Cc1cccc2nc([C@H](N)[C@@H](C)F)[nH]c12	587121955	AQBMISDEVZSRHQ-VXNVDRBHSA-N	207.252	2.229	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2ccc(O)cc2[nH]1	587785310	MWHSHRLYRFSJHM-MRVPVSSYSA-N	248.282	2.010	0	1	BEAF	
Cc1ccc(C2=C(O)C(=O)N3CCC[C@H]23)cc1	1857651957	JDHZEJUTOYRQSC-LLVKDONJSA-N	229.279	2.269	0	1	BEAF	
C1=NC[C@@]2(CCc3cc4c(cc3C2)CCC4)N1	13743763	MOPSRKSOGJMCIE-HNNXBMFYSA-N	226.323	2.034	0	1	BEAF	
NC(=O)c1cc(-c2ccc(F)cc2)ccc1N	28703733	DGBJOLUYPDVPFN-UHFFFAOYSA-N	230.242	2.174	0	1	BEAF	
Clc1ncc(C2=C[C@@H]3CC[C@@H](C2)N3)cn1	100814281	GZGYAPMRQQPECW-UWVGGRQHSA-N	221.691	2.038	0	1	BEAF	
Cc1ccc(-c2nnc3sc(CN)cn23)cc1	103268055	CRBCSUPNOFHLAT-UHFFFAOYSA-N	244.323	2.225	0	1	BEAF	
CCCC(=O)c1c(O)oc2ccccc2c1=O	103904865	OTGVSJUELARROX-UHFFFAOYSA-N	232.235	2.481	0	1	BEAF	
O=c1[nH]cc(SCc2ccccc2)cc1O	206398857	OSZVPJUVOVOXFN-UHFFFAOYSA-N	233.292	2.373	0	1	BEAF	
N=c1nc2nc(-c3ccc(Cl)cc3)[nH]c2c[nH]1	587070764	WSNRRHRHRKEUEY-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
COc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1F	587247604	UROVMEZEBOSSBX-JGVFFNPUSA-N	249.289	2.305	0	1	BEAF	
CC(C)[C@H](C=C[C@H](C)O)CC[C@@H](C)O	2356523850	HMZLNIZXLROVRY-QJPTWQEYSA-N	200.322	2.357	0	1	BEAF	
CC1(C)CC2=C([C](N)c3ccccc3N2)[C@@H](O)C1	2356870882	DOROYVHSJCGUDQ-LBPRGKRZSA-N	243.330	2.386	0	1	BEAF	
O[C@H]1CCCC[C@@H]1N1C=N[C@H](c2ccccc2)C1	28231281	UOSZMHCGVBXKIX-KKUMJFAQSA-N	244.338	2.375	0	1	BEAF	
N[C@H]1CCCO[C@@H](c2ccc(Cl)cc2)OC1	28877636	JMDQMZBJDXIESB-NWDGAFQWSA-N	241.718	2.493	0	1	BEAF	
C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CCCO	59778484	OXNJNKIMPIRBQC-YRRQLQLVSA-N	238.327	2.293	0	1	BEAF	
CC(C)c1cc(=O)cc(N2CCOCC2)s1	101122236	AWDQFPIPWUUVQD-UHFFFAOYSA-N	239.340	2.068	0	1	BEAF	in-vivo
OCc1ccc(-c2nc3c(O)cccc3[nH]2)cc1	586895637	QTXNDOCDKQWIGC-UHFFFAOYSA-N	240.262	2.428	0	1	BEAF	
OCc1ccc(-c2nc3ncccc3[nH]2)cc1	586895731	WGDVRXIJMREDEV-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cccnc2[nH]1	586900314	DTAGHHMPAWHSGW-VIFPVBQESA-N	205.261	2.037	0	1	BEAF	
COc1ccc2c3c([nH]c2c1)C(C)=[N+]([O-])CC3	1772646133	NLYFILGTVCXDMN-UHFFFAOYSA-N	230.267	2.052	0	1	BEAF	
CCCCCOc1cc(O)nc(S)n1	1857590950	LWOGWDSXFBKUBU-UHFFFAOYSA-N	214.290	2.040	0	1	BEAF	
C[C@@H]1O[C@H](C(C)(C)C)Cc2[nH]nc(O)c21	95603781	SXIZBRPIWZDGLC-XPUUQOCRSA-N	210.277	2.164	0	3	BEAF	
Nc1ccc2ccc(-c3ccc[nH]3)nc2n1	13223287	YRLSTYKGZVRJEF-UHFFFAOYSA-N	210.240	2.207	0	1	BEAF	
CCCCOc1ccc(O)c(CC(=O)O)c1	13339699	TUTWQVWAOIMZDH-UHFFFAOYSA-N	224.256	2.198	0	1	BEAF	biogenic
N=C(CC(=O)c1ccc(F)c(Cl)c1)C(=O)O	13803798	ABODFRBMGGHXRV-UHFFFAOYSA-N	243.621	2.156	0	1	BEAF	
C[Si](C)(C)c1cc2c([nH]1)c(N)cc1cn[nH]c12	299847342	AQCZBRALEKSEPV-UHFFFAOYSA-N	244.374	2.172	0	1	BEAF	
COc1cncc2nc(COC(F)(F)F)[nH]c12	587126149	WDUZNFFXKSUBRF-UHFFFAOYSA-N	247.176	2.003	0	1	BEAF	
CCOC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587397840	BIUJCBQCQHDIAE-AWEZNQCLSA-N	249.310	2.338	0	1	BEAF	
OC1(C2CCNCC2)C2CC3CC(C2)CC1C3	1772616027	MZHHATBECUAGMK-UHFFFAOYSA-N	235.371	2.173	0	1	BEAF	
CCC[C@H]1CC=C[C@@H](O)CCOC(=O)C1	2356339945	CASPZVOADDYHKH-WDEREUQCSA-N	212.289	2.047	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)C2=CCC(=O)O	2356853431	RGKKHMAZNHLDGM-GAFUQQFSSA-N	224.300	2.205	0	1	BEAF	
CC(=O)N1c2ccc(F)c(F)c2C[C@H]1C	36387580	BVOMYCAISOUZCN-ZCFIWIBFSA-N	211.211	2.262	0	3	BEAF	
CNc1ncncc1-c1ccccc1CN(C)C	4266758	BXFLWMOCLOJXFP-UHFFFAOYSA-N	242.326	2.247	0	1	BEAF	
Cc1ccc(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C)c1	29403856	NPZQWMBYGQRCHL-QAMKJQMISA-N	246.306	2.383	0	1	BEAF	
CCCOC(=O)c1coc2ccccc2c1=O	95596880	WICZKLSUSHVKEQ-UHFFFAOYSA-N	232.235	2.360	0	1	BEAF	
Cc1cc2oc(=O)ccc2cc1N1CC=CC1	101693805	HTLJBARWNJXSKB-UHFFFAOYSA-N	227.263	2.478	0	1	BEAF	
COc1cc2nc([C@@H](N)C(C)(C)C)[nH]c2cn1	587258663	IIKBEXNGDTULFH-SNVBAGLBSA-N	234.303	2.012	0	1	BEAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(F)cnc2[nH]1	587961926	HFUZMQAXWRFASM-YUMQZZPRSA-N	247.273	2.255	0	1	BEAF	
O=c1c(Cn2ccnc2)coc2cc(F)ccc12	653702397	CQMWKVLJUZWXNK-UHFFFAOYSA-N	244.225	2.177	0	1	BEAF	
C[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@@H]3CC(C(=O)O)=C[C@@]123	2356603019	UESKRABSNQVZLB-CZVPAOTRSA-N	248.278	2.074	0	1	BEAF	
CN1c2cccc(O)c2N=C2C=CC=C[C@H]21	2356839751	LXUPWQPQZQCBAX-SNVBAGLBSA-N	212.252	2.409	0	1	BEAF	
COC(=O)[C@H](C)C=C(C)CC(C)=CC(=O)O	2356848642	PHAUMERUFLEEJS-SNVBAGLBSA-N	226.272	2.163	0	1	BEAF	
CSC1=NCCN1CCOc1ccccc1	174717	PRVUBSGYYOKIQL-UHFFFAOYSA-N	236.340	2.100	0	3	BEAF	
COc1ccc(OC2=CCN(C)CC2)cc1	13603027	XDEZOSPTTCSOQY-UHFFFAOYSA-N	219.284	2.293	0	1	BEAF	
CN1[C@@H]2CCC[C@@H]1[C@@H](OC(=O)c1ccccc1)C2	195180624	ARWACDLWRNGONO-MCIONIFRSA-N	245.322	2.469	0	1	BEAF	
Cc1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1	586912668	FQPBRQWFVKTGBP-CYBMUJFWSA-N	246.310	2.331	0	1	BEAF	
C[C@H](CCc1nc2cnccc2[nH]1)CC(=O)O	587963065	NMXBGJLVGILZDT-MRVPVSSYSA-N	233.271	2.001	0	1	BEAF	
CCOC1=N[C@H](O)c2cccn2-c2sccc21	5850133	UWQRMWHFXYIHDQ-SNVBAGLBSA-N	248.307	2.326	0	1	BEAF	
O=C1N[C@H]2CC[C@H](C2)[C@@H]1c1ccccc1	5882690	BUOOGLKBTUCHMT-WOPDTQHZSA-N	201.269	2.069	0	1	BEAF	
Cc1c2c(cc3c1[C@H](O)C(C)(C)C3)C(=O)OCC2	13382682	NHBXPROMQJBCAH-ZDUSSCGKSA-N	246.306	2.324	0	1	BEAF	biogenic
Cc1cccc(NN2C=N[C@@H](C)[C@H]2C)c1	29328027	SEYHZXPDDSNQTF-WDEREUQCSA-N	203.289	2.443	0	1	BEAF	
Oc1c(-c2cccnc2)sc2cccc[n+]12	29407543	DZONJBWGKXDAJS-UHFFFAOYSA-O	229.284	2.254	0	1	BEAF	
CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	84707035	DKEKQYMRUAKZNR-GUBZILKMSA-N	228.361	2.122	0	1	BEAF	
CC(C)C(=O)NCCc1c[nH]c2ccc(O)cc12	198452211	ACDPMHQTIPDFKH-UHFFFAOYSA-N	246.310	2.188	0	1	BEAF	
CC1(C)[C@H]2[C@H](O)[C@@H]3CC[C@@H](O)[C@]3(C)CC[C@H]21	208937557	HYHPDTCVOHRVCH-SVALUAMDSA-N	224.344	2.191	0	1	BEAF	
O=C1CCc2c3c(cc[n+]2[O-])c2ccccc2n31	238739946	BMSXFAVRACGWDQ-UHFFFAOYSA-N	238.246	2.014	0	1	BEAF	
O=C1c2ccccc2CN1c1cccnc1	1911577022	SUAKEFHOAPROFH-UHFFFAOYSA-N	210.236	2.242	0	1	BEAF	
C[C@H]1C2=CC(=O)O[C@H]2[C@@H]2O[C@@H]3C[C@@H](C)[C@]2(C)[C@]13C	2356532157	HEEYFYOVACYTBP-IKXJIJPTSA-N	248.322	2.308	0	1	BEAF	
CCC/C=C\CCCOC(=O)[C@@H](O)CC	95575096	IWBYQFGEUBGPRO-ZADCQDASSA-N	214.305	2.437	0	1	BEAF	
S=C(OC1CCCCC1)n1ccnc1	196572549	OKNKDKPHHSNUKX-UHFFFAOYSA-N	210.302	2.365	0	1	BEAF	
COc1ccc2nc([C@H](C(C)C)N(C)C)[nH]c2n1	587199180	YPPSFDZKADLPLQ-NSHDSACASA-N	248.330	2.225	0	1	BEAF	
C[S@@](=O)C=Cc1cc(=O)c2ccccc2o1	2356335617	BKKJJPYCWUZIFF-MRXNPFEDSA-N	234.276	2.142	0	1	BEAF	
CC1=CC[C@@H](CO)C(C)=C[C@@H]2COC(=O)C2=CC1	2356639211	IEQCBKLSPIEMGL-QWHCGFSZSA-N	248.322	2.381	0	1	BEAF	
O=C1O[C@]2(c3ccccc3)CCCCCN1C2=O	3977	JHTPNSZLWPWZLV-AWEZNQCLSA-N	245.278	2.435	0	1	BEAF	
CN1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1cccnc1	4007383	CWGFVSFKWUYNCM-KFWWJZLASA-N	246.354	2.380	0	1	BEAF	
CN(C)c1nccc(Cc2ccccc2)n1	27198069	WGHLROAVYMNIGB-UHFFFAOYSA-N	213.284	2.133	0	1	BEAF	
O[C@@H]1C(Cl)=C(Cl)C=C(Cl)[C@@]1(O)Cl	59066286	YMZGFUXICVDSSV-RITPCOANSA-N	249.908	2.100	0	1	BEAF	in-vitro
O=C1CCC[C@H]1n1cc(-c2ccsc2)nn1	66262968	UMGBJRXBGWETRT-SNVBAGLBSA-N	233.296	2.301	0	1	BEAF	
COC(=O)c1coc(-c2ccccc2)cc1=O	73320934	CWDVEGRSPCUFPF-UHFFFAOYSA-N	230.219	2.093	0	1	BEAF	
CC(C)CCOCN1C=CN(C)/C1=C/N=O	135930450	OYNFMXVIEMRKDE-FLIBITNWSA-N	225.292	2.291	0	1	BEAF	
Cn1cc2nc3ccccc3c-2cc1C(=O)O	195979567	SBBAFANGKJSOIR-UHFFFAOYSA-N	226.235	2.376	0	1	BEAF	
Cc1c2c(nc3nccnc13)-c1c(N)cccc1C2	587210726	FJOVXLJCGSKHBB-UHFFFAOYSA-N	248.289	2.487	0	1	BEAF	
CC(C)CN1Cc2ccccc2-n2nncc2C1	61924088	GBNIXFFDONBTOW-UHFFFAOYSA-N	242.326	2.239	0	3	BEAF	
Cn1nc(N2CCCC2=O)cc1-c1ccccc1	206035590	QDULEBIALWGIMM-UHFFFAOYSA-N	241.294	2.214	0	3	BEAF	
CN(C)C1=NC(=O)N(c2ccc(Cl)cc2)C1	22138	BCHXOQILTSNDSJ-UHFFFAOYSA-N	237.690	2.240	0	1	BEAF	
COc1cccc2c1[C@H]1CC[C@](N)(C2)C1	100681510	CJDASYDUZUAOHZ-GWCFXTLKSA-N	203.285	2.216	0	1	BEAF	
CCn1c([C@H]2C=CC=CN2)nc2cnccc21	28456922	DCIULJIPUMQXIK-SNVBAGLBSA-N	226.283	2.165	0	1	BEAF	
CCCCOc1ccc(C2=NNC(=O)CC2)cc1	5197308	UCBSDEIESXJXND-UHFFFAOYSA-N	246.310	2.480	0	3	BEAF	
O=C1C=CC[C@H](C[C@@H](O)/C=C/c2ccccc2)O1	13411174	VKRJUPIDWSWXJZ-XACNLCELSA-N	244.290	2.323	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@@H]1N2C	169295118	ODWJKBSYGHJPOP-XUXIUFHCSA-N	245.322	2.036	0	1	BEAF	
OCc1ccc(NCc2ccc(F)cc2)cn1	29213924	ZPFRIVYVIQYSKY-UHFFFAOYSA-N	232.258	2.325	0	1	BEAF	
CSC1=CS(=O)(=O)c2ccccc21	386033	YRMQTKNWAHXLIA-UHFFFAOYSA-N	212.295	2.135	0	1	BEAF	
COC(=O)/C=C(C)/C=C\CO[C@@H]1CCCCO1	5922518	PAVIZGYIHARLFQ-CBJMDHDCSA-N	240.299	2.205	0	1	BEAF	
O=C1Sc2ccccc2C(=O)N2CCCC[C@@H]12	6583006	XCOGZIRHVGSWIA-JTQLQIEISA-N	247.319	2.314	0	1	BEAF	
c1ccc(CSc2nn3cnnc3s2)cc1	6721121	ZQRHOYHISJRZSN-UHFFFAOYSA-N	248.336	2.478	0	1	BEAF	
CN(C)C(=O)Oc1ccc2c(c1)[C@@H](N)CCC2	13492233	KNFAZGBZIYULFY-LBPRGKRZSA-N	234.299	2.083	0	1	BEAF	
CCNCCCCCNCCCCCNCC	13605752	IXQGLCRJXHAMRD-UHFFFAOYSA-N	243.439	2.136	0	1	BEAF	
CC1(C)C=C(CN2CCCC2)C(C)(C)N1O	27103513	QUIPATFYNBXWKG-UHFFFAOYSA-N	224.348	2.271	0	1	BEAF	
Cc1cnc2[nH]c([C@H]3CC[C@@H](O)CC3)nc2c1	586896540	NVHWZECXCVODMH-AOOOYVTPSA-N	231.299	2.285	0	1	BEAF	
CCC(=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403152	KGZZUHCKPUNGPQ-AWEZNQCLSA-N	247.294	2.280	0	1	BEAF	
NCc1ccc(C(N)=O)cc1-c1ccc(F)cc1	1857567816	HDMNQBKQPRISOS-UHFFFAOYSA-N	244.269	2.050	0	1	BEAF	
CC1=C/C(=C2\[C@H](C)CC[C@@H]2[C@H](C)CO)OC1=O	1911577760	CSVYJQZYIZFTCP-PNABEOTDSA-N	236.311	2.418	0	1	BEAF	
CC=C[C@@H]1Cc2cc(C(C)=O)cc(O)c2O1	2356447795	FOPGKSTYILHGIZ-LLVKDONJSA-N	218.252	2.474	0	1	BEAF	
CC=CC[C@@H]1CC(=O)C[C@H]1CC(=O)OC	2356769632	JYZHNYACTQVZBM-ZJUUUORDSA-N	210.273	2.111	0	1	BEAF	
COc1cccc(-c2cnc3cccnn23)c1	42827290	CXHQLGWTUNQICC-UHFFFAOYSA-N	225.251	2.405	0	3	BEAF	
CCCC[C@H]1CN(c2ccccc2)NC(=O)N1	13759059	FGTVXKACRZAANT-NSHDSACASA-N	233.315	2.280	0	1	BEAF	
CC(=O)NC[C@@H]1CCc2c1c1ccccc1n2C	13777842	ZGKWJSCFBLFZGX-NSHDSACASA-N	242.322	2.344	0	1	BEAF	
CN(C)CCCC[S@@](=O)c1ccccc1	96941615	JDERSRAYRIVHQN-HNNXBMFYSA-N	225.357	2.136	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2ccnc(Cl)c2[nH]1	586886102	DSTATSZUXONSTO-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1CC1)O2	587405812	NKQLIXXCTJSSMJ-LBPRGKRZSA-N	217.268	2.321	0	1	BEAF	
C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CNC1	1911585934	CNCMBXRFWBAYQO-PFYGFVOHSA-N	228.339	2.040	0	1	BEAF	
COC(=O)c1coc(-c2cc(O)ccc2OC)c1	13340641	UPFAUWUMOVGSRQ-UHFFFAOYSA-N	248.234	2.447	0	1	BEAF	biogenic
Oc1ccc(CCn2cc[nH]c2=S)cc1	26499069	QNFJTPVFEMQZNC-UHFFFAOYSA-N	220.297	2.494	0	1	BEAF	
Cc1nc2cc3c(cc2nc1C)[C@@H]1CNC[C@H]3C1	28528812	GZAHUQFGFBFMCD-PHIMTYICSA-N	239.322	2.421	0	1	BEAF	
OCc1ccc(Oc2cccc(F)n2)c(O)c1	95572835	NMWXHOPAMOMVFD-UHFFFAOYSA-N	235.214	2.211	0	1	BEAF	
CC(C)c1cccc(OCC[C@H]2COC(N)=N2)c1	117250794	XMMUUTGZESCRJU-LBPRGKRZSA-N	248.326	2.292	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3c(Cl)ccnc3[nH]2)C1	587247321	YRUJDSXHWUKZRN-NKWVEPMBSA-N	236.706	2.206	0	1	BEAF	
Cn1cnc2[nH]c(C(=O)Nc3ccccc3)cc21	1772646076	KHOHCORZUZEUFA-UHFFFAOYSA-N	240.266	2.154	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@]2(C)C(=O)O)C1	2356334948	QGAODQMXOPDFLY-AFCCXKIYSA-N	238.327	2.451	0	1	BEAF	
COC1=CC(=O)O[C@@H](c2cccc(OC)c2)C1	199228263	AYCCLPALXAEVMD-GFCCVEGCSA-N	234.251	2.214	0	3	BEAF	
CCCC[C@@]1(c2cccc(C)c2)NC(=O)NC1=O	13761051	GILINUGWAVSGLZ-AWEZNQCLSA-N	246.310	2.220	0	1	BEAF	
CC1=NN2C(=O)COc3cc(C)ccc3[C@@H]2C1	95583937	BCHOUVSVNDAKSX-NSHDSACASA-N	230.267	2.037	0	1	BEAF	
N[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	147166081	DOOAEYGCSVCQDK-YGRLFVJLSA-N	241.338	2.188	0	1	BEAF	
CC[C@H](O)c1nc2c(C)nc(C)cc2[nH]1	586900767	LZRSNKSAKQJZSA-VIFPVBQESA-N	205.261	2.018	0	1	BEAF	
Cc1cc2nc(C3(O)CCOCC3)[nH]c2cc1C	586912140	AHNHXYAPVFWBGT-UHFFFAOYSA-N	246.310	2.178	0	1	BEAF	
c1cncc(N2CC[C@@]3(CC4CCN3CC4)C2)c1	3937374	RHQJWLPJMQCJOF-OAHLLOKOSA-N	243.354	2.146	0	1	BEAF	
CC(C)(C)CC(=O)OCCCc1c[nH]cn1	13490998	FHGYXKQBKUMEMY-UHFFFAOYSA-N	224.304	2.322	0	1	BEAF	
COc1ccc2[nH]c3c[n+](C)ccc3c2c1	14684213	UXIBWQLCPYHBSH-UHFFFAOYSA-O	213.260	2.154	0	1	BEAF	in-vivo
CCCOc1cc([C@H]2CNC(=O)C2)ccc1OC	60067768	PBSUWVSCBKZZHH-LLVKDONJSA-N	249.310	2.088	0	1	BEAF	
Cc1ncc(Cc2csc(C=O)c2C)c(N)n1	98208327	NWGVSSQLYKZANM-UHFFFAOYSA-N	247.323	2.140	0	1	BEAF	in-vitro
Fc1cccc2nc(C3=COCC3)[nH]c12	586911857	AHNZYCZUNNTJQO-UHFFFAOYSA-N	204.204	2.463	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@H](COc1cncc(Cl)c1)N2	1911578477	FDTZRZALSAIXEL-MKPLZMMCSA-N	238.718	2.254	0	1	BEAF	
CC(=CC(=O)O)CC(C)=C[C@@H](C)C(=O)O	2356349188	WLVNOJMYBIEIPJ-SECBINFHSA-N	212.245	2.074	0	1	BEAF	
Cc1ccc(C)c2c1C[C@H](O)[C@@H](C(C)(C)O)C2	14687441	CHZJSQCDRSPCMD-KBPBESRZSA-N	234.339	2.150	0	1	BEAF	endogenous,in-man
CSc1nc([C@H](O)c2ccccc2)co1	40881282	QURVUJOJHXJZQE-SNVBAGLBSA-N	221.281	2.478	0	1	BEAF	
COc1ccc2c(c1)[C@H]1CC[C@](N)(C2)C1	100681540	YRCNLROYXCCGJM-GWCFXTLKSA-N	203.285	2.216	0	1	BEAF	
COC1=CC(=O)O/C1=C(\OC)c1ccccc1	111474994	CVVJKMHDDJCIGC-SEYXRHQNSA-N	232.235	2.089	0	1	BEAF	
O=C1C[C@H](O)c2c1csc2Br	6005063	YFSVFEQAOMAVIC-YFKPBYRVSA-N	233.086	2.130	0	1	BEAF	
Cc1nc2ncnn2c2c1[C@@H](C)CN2C(C)(C)C	28019241	WWWPJELEWWQLSV-QMMMGPOBSA-N	245.330	2.155	0	1	BEAF	
CC(C)C(=O)O[C@@H](C)OC(=O)C(C)(C)C	28125931	YMGMOYXTLDWAIC-MRVPVSSYSA-N	216.277	2.121	0	1	BEAF	
CC(=O)OCCN1CCC(c2ccccc2)CC1	28232469	QBDIYFWFWFIESK-UHFFFAOYSA-N	247.338	2.429	0	1	BEAF	
CCOc1nccnc1Nc1cccc(C)n1	28528754	BDJSRYXOYVCWHM-UHFFFAOYSA-N	230.271	2.322	0	1	BEAF	
C[C@@]1(c2cc(F)c(Cl)cc2F)COC(N)=N1	169698863	LUIIEOPKLNNUHH-JTQLQIEISA-N	246.644	2.178	0	1	BEAF	
C[C@]1(O)CC[C@@H]2[C@@]3(CCC[C@@]2(C)C(=O)O3)C1	238732510	YSWUFKSLDQXZNI-FTYKPCCVSA-N	224.300	2.023	0	1	BEAF	
N=c1cc[nH]cc1-c1nc2cc(Cl)ncc2[nH]1	587249477	MPEGWECWQSPIJJ-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCO[C@@H]1C)O2	587407167	AKSCVOKKLVRYAU-YMTOWFKASA-N	247.294	2.090	0	1	BEAF	
C[C@@H]1C=C2C(=O)OCC2=C[C@]2(O)CC(C)(C)C[C@H]12	2356721558	IVRYPTRDQJCUFA-BCQZVRRWSA-N	248.322	2.213	0	1	BEAF	
COc1ccc(CCn2ccc(C)n2)c(OC)c1	1642432	VXCPRTWLHNTFLU-UHFFFAOYSA-N	246.310	2.451	0	1	BEAF	
O=C1[C@@H]2CC=CC[C@@H]2N1Cc1ccccc1	28331319	DLPCTWLRLHIHDV-OLZOCXBDSA-N	213.280	2.364	0	1	BEAF	
Cc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1	29124628	IYCYBBKOARJBGP-QMMMGPOBSA-N	229.283	2.438	0	1	BEAF	
CC(=O)N1C[C@@H]2CC[C@](C)(C1)c1ccc(O)cc12	29203249	FHWCKPVCLXAMKD-XHDPSFHLSA-N	245.322	2.389	0	1	BEAF	
COc1ccc(-c2ccccc(O)c2=O)cc1	34416501	QQFALFLKEBDAGL-UHFFFAOYSA-N	228.247	2.428	0	1	BEAF	
Cc1c(F)ccc2[nH]c(-c3ncc(N)cn3)nc12	587252915	STCDKXJHPUABHX-UHFFFAOYSA-N	243.245	2.050	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCOC1)O2	587414593	WCVKCKYWJDXWBW-CQSZACIVSA-N	247.294	2.092	0	1	BEAF	
CC[C@@H](C)Cc1nc2nc(O)nc(O)c2cc1C	587561863	VRFICBTXUZOVBE-SSDOTTSWSA-N	247.298	2.333	0	1	BEAF	
O=C1NC(=O)/C(=C2\CCCc3cnccc32)S1	1857584130	QDCQYCSTFHAKCX-KTKRTIGZSA-N	246.291	2.112	0	1	BEAF	
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccccn1	5582745	ZCZVSRKERIIHOL-NHYWBVRUSA-N	236.274	2.459	0	1	BEAF	
CCN1CCC[C@@H]1CN1Cc2ccccc2C1=O	13833676	RRAIPMXLIFBOJM-CYBMUJFWSA-N	244.338	2.127	0	1	BEAF	
C[C@H](Oc1cncc2ccccc12)C1=NCCN1	27707139	RBTPSERLJCUSOO-JTQLQIEISA-N	241.294	2.004	0	1	BEAF	
CN1C(=O)CC[C@H]2c3ccc(F)cc3CC[C@H]21	40639747	YPMSVDVECSNPIS-QWHCGFSZSA-N	233.286	2.476	0	1	BEAF	
Cc1ccc(C[N+]2=CN3CCCC[C@@H]3C2)cc1	72121456	BNFMWPCYVHWJOA-OAHLLOKOSA-N	229.347	2.404	0	1	BEAF	
CCCC(=O)NCCc1c[nH]c2ccc(O)cc12	139513189	RJNBGVJXJBZVJW-UHFFFAOYSA-N	246.310	2.332	0	1	BEAF	in-vitro
Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1	169324912	GQGIZIKPIPCGCO-UHFFFAOYSA-N	249.701	2.091	0	1	BEAF	
CO[C@@H]1CCN2C1=NCC[C@@]21CCC(C)(C)C1	238773881	HAFKZVUKGWPUNX-BXUZGUMPSA-N	236.359	2.458	0	1	BEAF	
C[C@H](O)Cc1nc2cc(Cl)c(F)c(F)c2[nH]1	586891210	NMDQDBNMLAOABZ-BYPYZUCNSA-N	246.644	2.418	0	1	BEAF	
NC(=O)c1ccc2nc(C=C3CCC3)[nH]c2c1	587965482	UJISXZGTMQBBEH-UHFFFAOYSA-N	227.267	2.229	0	1	BEAF	
Oc1cc(C2CCC2)nn1-c1ccccn1	1245925493	LFDDHENEYPUCLL-UHFFFAOYSA-N	215.256	2.240	0	1	BEAF	
Cc1nc(-c2ccccc2)cc(C(=O)O)c1O	1857765180	UOUMUHFUWSKSLQ-UHFFFAOYSA-N	229.235	2.461	0	1	BEAF	
C[C@@H]1c2c[nH]c3cccc(c23)S[C@H]1C(N)=O	26938483	GMLGLVHVVDFOLB-KSBSHMNSSA-N	232.308	2.231	0	1	BEAF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C(=O)CC1	238741977	YLALMLJTDMQZFT-MJVIGCOGSA-N	246.306	2.420	0	1	BEAF	
Oc1nc(O)c2ccc(-c3cccs3)nc2n1	587564764	WKRIOLURTSQWBT-UHFFFAOYSA-N	245.263	2.165	0	1	BEAF	
CC[C@H](C)c1nc2cnc(Cl)[nH]c-2n1	587955860	LOINJCKCCPDPDC-YFKPBYRVSA-N	210.668	2.471	0	1	BEAF	
NCc1ccc(CC(=O)Oc2ccccc2)cc1	1250256483	TWLZSVOTYQAKMU-UHFFFAOYSA-N	241.290	2.293	0	1	BEAF	
O=C(O)/C(S)=C/c1c(F)ccc(F)c1F	1857751109	AFXJYTIRLSCBCG-CLTKARDFSA-N	234.198	2.459	0	1	BEAF	
CO[C@@H]1CC(=O)O[C@@H](C=Cc2ccccc2)C1	2356573753	ZPAJAUMVWJORSS-STQMWFEESA-N	232.279	2.420	0	1	BEAF	
CCOc1ccc2[nH]c(O)c(NC(C)=O)c2c1	986077	VSVYFDVPMMFQLH-UHFFFAOYSA-N	234.255	2.231	0	3	BEAF	
NC(=O)CC1=Cc2c(ccc3ccc(O)cc23)C1	1573390	ZDYLTZBERJPKKA-UHFFFAOYSA-N	239.274	2.360	0	1	BEAF	
COc1nc(C)nc(C(Cl)(Cl)Cl)n1	2034155	URPRWILECKGGKP-UHFFFAOYSA-N	242.493	2.015	0	1	BEAF	
Cc1cc(/C(F)=C2\CN3CCC2CC3)on1	13802456	RHGOGJVDHJWYCX-BENRWUELSA-N	222.263	2.389	0	1	BEAF	
CC[C@@H](C)c1ncc(C(C)C)n(O)c1=O	14485689	NAGSETJZBAMZHC-MRVPVSSYSA-N	210.277	2.118	0	1	BEAF	
Cc1nc2c(o1)C[C@H]1C=CC=CC1=C[C@@H]2O	27552294	ASJADAHIFLSWLG-MNOVXSKESA-N	215.252	2.241	0	1	BEAF	
C[C@@H](O)[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1	147558808	KDCSGTJITXKXPU-PELKAZGASA-N	247.342	2.241	0	1	BEAF	
CN1CCC[C@@H]2Cc3ccc(O)cc3[C@@H]21	299823122	DIDKRKZDPMOUPT-ZWNOBZJWSA-N	203.285	2.331	0	1	BEAF	
CN[C@H](c1cccnc1)c1nc2ccccc2[nH]1	587224980	JDLOSFZYTKBVLC-CYBMUJFWSA-N	238.294	2.267	0	1	BEAF	
CC[C@H](C)c1nc2cc(C(=O)OC)ncc2[nH]1	587955995	NCLMEWUMAQYBPR-ZETCQYMHSA-N	233.271	2.258	0	1	BEAF	
CCCc1ccc2c(c1)N1CCNC[C@H]1CC2	1772593329	CQJGIVWOEQETPN-CQSZACIVSA-N	230.355	2.364	0	1	BEAF	
CC1=C(CCCCC[C@@H](C)O)COC1=O	5497409	SPMSMOKNNWFXOX-SECBINFHSA-N	212.289	2.191	0	1	BEAF	biogenic
O=C(O)[C@H]1Cc2c(sc3ccccc23)CN1	13833829	RDDGMHSXBLTSLR-SECBINFHSA-N	233.292	2.000	0	1	BEAF	
CN(C)[C@H]1[C@@H]2CC[C@@H](C[C@@H]2O)[C@@H]1c1ccccc1	27547533	WSESHWZVUAAHCK-QRJUGERDSA-N	245.366	2.491	0	1	BEAF	
COP(=O)(OC)[N@@]1C[C@@H]1c1ccccc1	1857742186	SBSQBYQBFWTYSX-MNOVXSKESA-N	227.200	2.444	0	1	BEAF	
CC[C@H](C)C1=C(C(=O)O)[C@@H]([C@H](C)C(C)=O)CO1	2356324315	QBXZVKZUNGPRCO-QXFUBDJGSA-N	240.299	2.243	0	1	BEAF	
CO[C@@H]1CCCN1C(=O)C=Cc1ccccc1	2356642784	UJHOJFYNJYVNOZ-CQSZACIVSA-N	231.295	2.295	0	1	BEAF	
C[C@@H](Cc1nc2cncc(Cl)c2[nH]1)N(C)C	587192724	ZZOKCKQXGSGTAQ-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
c1ccc2c(c1)-c1ccccc1C2c1nnn[nH]1	13735066	YDBATHKKBPBJRL-UHFFFAOYSA-N	234.262	2.360	0	1	BEAF	
CCc1cc(/C=C2\CN3CCC2CC3)on1	13802440	UBEJCOQXBWYFFX-YRNVUSSQSA-N	218.300	2.346	0	1	BEAF	
Cc1coc2nc3oc(=O)ccc3cc12	49114236	KSCPRAHSGLBNNQ-UHFFFAOYSA-N	201.181	2.243	0	1	BEAF	
Fc1ccc(C2=C[C@H]3CNC[C@@H](C2)C3)cn1	95575083	CRPBMTGSCRKOBR-VHSXEESVSA-N	218.275	2.234	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@H]1NCCC[C@@H]1C2	299829327	JFXHPCAKMLEPSV-OQPBUACISA-N	217.268	2.012	0	1	BEAF	
Oc1cccc([C@H](O)c2nc3ccccc3[nH]2)c1	586894079	ZBISTBIYAIONNE-ZDUSSCGKSA-N	240.262	2.350	0	1	BEAF	
Cc1cncc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c12	587962076	HVGNSBUDSHCRDI-VHSXEESVSA-N	243.310	2.424	0	1	BEAF	
CC1=C/C(=C2/[C@H](C)CC[C@@H]2[C@H](C)CO)OC1=O	1911586819	CSVYJQZYIZFTCP-JYLGEYMFSA-N	236.311	2.418	0	1	BEAF	
CC1(C)[C@H]2[C@@H](O)[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]21	2356380482	HYHPDTCVOHRVCH-QOXTVGHNSA-N	224.344	2.191	0	1	BEAF	
CN1CC[C@@H]2CN[C@H](c3ccccc3)C[C@@H]21	199734599	OJKWWDKWKNZSLS-RDBSUJKOSA-N	216.328	2.041	0	3	BEAF	
Oc1cccc(C2=CN3CCC2CC3)c1	29250555	DTBOXUILMGGSEB-UHFFFAOYSA-N	201.269	2.459	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@H](c1cccs1)C2	58591585	SFQJREZXBUMOEM-LURJTMIESA-N	234.280	2.052	0	1	BEAF	
CC(=O)Nc1nc(C)c(-c2cnc(C)o2)s1	95558133	IKYDUGGIPGNLRX-UHFFFAOYSA-N	237.284	2.373	0	1	BEAF	
NCCc1cc2c(o1)c(N)nc1ccccc12	96914105	XWAAHTYMJCMWIG-UHFFFAOYSA-N	227.267	2.064	0	1	BEAF	
Cc1cnc2[nH]c([C@@](C)(O)C(C)C)nc2c1	586893052	ZARJMGFQKLNSDW-LBPRGKRZSA-N	219.288	2.130	0	1	BEAF	
COC(=O)Cc1cc2c3c(cccc3n1)CC2	587214771	UKVUXWXPSDQHGK-UHFFFAOYSA-N	227.263	2.049	0	1	BEAF	
CCCOc1ccc([C@@H](N)N=O)cc1OC	957756855	VEGIKBGFQWZEEH-NSHDSACASA-N	224.260	2.208	0	1	BEAF	
O=C1C[C@H]([C@H]2CCCO2)Nc2ccccc21	1857773340	WLGVEKLKLHGWAE-DGCLKSJQSA-N	217.268	2.233	0	1	BEAF	
CC(C)(C)C(=O)Nc1c(C=O)ccc2[nH]cnc12	5544095	LIVXKXYJBOQCSR-UHFFFAOYSA-N	245.282	2.360	0	1	BEAF	
Fc1ccccc1-c1noc(NC2CC2)n1	21922288	QQXUVAHOWIIHPD-UHFFFAOYSA-N	219.219	2.450	0	1	BEAF	
C[C@@H]1C[C@H]2CC(=O)[C@]34CCCN5C[C@H]3C[C@H]2[C@@]54C1	238751262	DUOHSCVPPHHTTP-YGNQVGSDSA-N	245.366	2.476	0	1	BEAF	
N[C@@H](c1ccsc1)c1nc2cnccc2[nH]1	587027451	QZALWMQIDJOWAC-JTQLQIEISA-N	230.296	2.068	0	1	BEAF	
COc1cccc2cc(-c3ccno3)c(=O)oc12	1857554102	GIFJSIQMZLMTKI-UHFFFAOYSA-N	243.218	2.457	0	1	BEAF	
CC[C@H](C)CCN1C(N(C)C)=NC[C@@H]1C	36386705	UOAPIZLRECMFGN-QWRGUYRKSA-N	211.353	2.044	0	3	BEAF	
NCCCC[C@H]1NCCc2c1[nH]c1ccccc21	6117802	RBYMMMUWJMTPBK-CQSZACIVSA-N	243.354	2.484	0	1	BEAF	biogenic
O=C(C1=NCCS1)c1c[nH]c2ccccc12	13480428	LLGGGPPKCGFGSG-UHFFFAOYSA-N	230.292	2.496	0	1	BEAF	biogenic
CCc1cc(-c2c(C)noc2C)nc(N(C)C)n1	19228169	VMLBAAMJUAWLJJ-UHFFFAOYSA-N	246.314	2.377	0	1	BEAF	
CCC(=O)[C@@H]1[C@@H](CC)C[C@H]2CC[C@@H]1N2C	28259880	PJJUIEUCPSGLBV-SRRSOLGSSA-N	209.333	2.474	0	1	BEAF	
C[C@@]12CC=CC[C@@H](Cc3ccc(O)cc31)[C@@H]2N	169331487	XDQPIMLXQDRNKH-TUKIKUTGSA-N	229.323	2.500	0	1	BEAF	
O=c1[nH]c(SCc2ccccc2)ccc1O	206402025	MVZPGJJQDGXORM-UHFFFAOYSA-N	233.292	2.373	0	1	BEAF	
CCCN1c2ccccc2CC[C@H]1CNC(C)=O	473119906	NNJCGZMXZHXDFT-AWEZNQCLSA-N	246.354	2.354	0	1	BEAF	
Cc1cc2nc(/C=C/C=C/C(=O)O)[nH]c2c(C)n1	587966790	DOBSXMBPGYYKAQ-GGWOSOGESA-N	243.266	2.229	0	1	BEAF	
CC(C)(O)[C@@H](O)CC[C@@]1(C)C2C[C@@H]3C1[C@@H]3C2	2356434908	JGIGLIGZJLGKPS-VFODPXHJSA-N	224.344	2.191	0	1	BEAF	
COc1ccc(C=CCOC(C)=O)cc1OC	2356691500	MVLZLHBOBVWBQS-UHFFFAOYSA-N	236.267	2.280	0	1	BEAF	
COc1cc(O)cc2c(C(C)=O)coc12	2356801960	RVSKSESUKGGQTF-UHFFFAOYSA-N	206.197	2.350	0	1	BEAF	
CCCCOc1c(C(C)=O)cnc2n[nH]cc12	13535747	GVIMAPSMLUVUQA-UHFFFAOYSA-N	233.271	2.339	0	1	BEAF	
O=C1CCCC2=C3CCCN4CCC[C@@H](CN12)[C@@H]34	33830582	CDDHEMJXKBELBO-NHYWBVRUSA-N	246.354	2.141	0	1	BEAF	biogenic,in-vitro
COC(=O)c1ccc(O)c(C(=O)CC(C)C)c1	35874747	SGCOSPKWMNXZNV-UHFFFAOYSA-N	236.267	2.408	0	1	BEAF	
O[C@H]1CCCC[C@H]1N1C=N[C@@H](c2ccccc2)C1	40646025	UOSZMHCGVBXKIX-KFWWJZLASA-N	244.338	2.375	0	1	BEAF	
CCC(=O)NCC[C@@H]1CC(CC)(CC)C(=O)O1	103286430	XFUWYJHJTFSTAR-SNVBAGLBSA-N	241.331	2.025	0	1	BEAF	
COc1c2c(cc3ccoc13)[C@@H](OC)CC(=O)O2	238748923	RNKZFOIQKCQOAQ-VIFPVBQESA-N	248.234	2.438	0	1	BEAF	
COc1cc2c(cn1)[C@@H]1[C@@H](CC2)CCN1C	299870107	MMHQNOZJLLYHKX-ZANVPECISA-N	218.300	2.029	0	1	BEAF	in-vivo
CC(C)C[C@H](O)c1nc2nc(Cl)c[nH]c-2n1	586900155	AJWXHAOSQSGELK-LURJTMIESA-N	240.694	2.037	0	1	BEAF	
C[C@H](F)[C@@H](N)c1nc2ccc3ncccc3c2[nH]1	587126235	VVVRVZMUPHQFKX-WRWORJQWSA-N	244.273	2.469	0	1	BEAF	
C=C(NC(C)=O)c1nc2cc(C)cc(C)c2[nH]1	587203963	RTKSLMCWVUAIQA-UHFFFAOYSA-N	229.283	2.287	0	1	BEAF	
CO/C=C/[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587400874	TVZUODHDTQIDBR-NNTXTVRGSA-N	247.294	2.461	0	1	BEAF	
O=C1CC[C@H](O)c2cc3ccccc3n21	1857769203	XEYJOUGXIQHOLN-NSHDSACASA-N	201.225	2.109	0	1	BEAF	
O=C(O)C[C@@H]1CCCc2ccccc2[C@H]1O	4475306	LVMKJEGBKLMTAR-GWCFXTLKSA-N	220.268	2.147	0	1	BEAF	
NCCc1c[nH]c(CCCCc2ccccc2)n1	13531745	GMNSEVXCXMPGAC-UHFFFAOYSA-N	243.354	2.476	0	1	BEAF	
NC[C@H]1CC[C@@]2(N)c3ccccc3CC[C@@H]2C1	40434754	IVGRCHWIUFCWHC-LNSITVRQSA-N	230.355	2.162	0	1	BEAF	
NC(=O)c1cccc2cc(C3CCCCC3)nn12	53314133	YQKBVCBRJDUULG-UHFFFAOYSA-N	243.310	2.481	0	1	BEAF	
CCN1CCC(=O)n2nc(-c3ccccc3)cc21	1772656807	YLBSACJRXPKSDJ-UHFFFAOYSA-N	241.294	2.420	0	1	BEAF	
Cc1ccc(C)c2c1C[C@H](O)[C@H](C(C)(C)O)C2	14687439	CHZJSQCDRSPCMD-KGLIPLIRSA-N	234.339	2.150	0	1	BEAF	endogenous,in-man
Cc1ccc([C@H](C2COCOC2)N(C)C)cc1	39215599	MQWZALZISCDWGJ-CQSZACIVSA-N	235.327	2.218	0	1	BEAF	
C1=C(c2nc3cc4cn[nH]c4cc3[nH]2)CCO1	586913909	VCSRCADNIGNLSX-UHFFFAOYSA-N	226.239	2.200	0	1	BEAF	
CCN(CC)C(=S)SC(=S)N(C)C	1857760754	DZKWXODPHXGJDI-UHFFFAOYSA-N	236.431	2.193	0	1	BEAF	
CCC(=O)N(c1ccccc1)[C@@H]1CCN(C)C1	3616605	DIYMOVTXBXIUJN-CYBMUJFWSA-N	232.327	2.134	0	1	BEAF	
CO[C@]12CC[C@]3(C)[C@@H](CCC[C@@]3(CO)O1)C2	100806524	ZPXJFNYNIFVWHG-QNWHQSFQSA-N	226.316	2.081	0	1	BEAF	
COc1ccccc1[C@H](O)C1=CN2CCC1CC2	100853149	ZTQPUWZQTBIPIH-HNNXBMFYSA-N	245.322	2.338	0	1	BEAF	
Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O	201096798	LCLRACQFTGWEPR-UHFFFAOYSA-N	237.262	2.172	0	1	BEAF	
c1cc(-c2csc(N3CCOCC3)n2)ccn1	203780355	MQCHTYOLLFJEOO-UHFFFAOYSA-N	247.323	2.042	0	1	BEAF	
O=C(O)CCCc1ccc2[nH]c(O)cc2c1	957950688	GOVIHXXHOKVRBI-UHFFFAOYSA-N	219.240	2.281	0	1	BEAF	
C=CC=CC[C@@H](O)C=CC=CC[C@@H](C)O	2356661022	QPSDEVHCBILQEK-CHWSQXEVSA-N	208.301	2.363	0	1	BEAF	
C[C@H]1C[C@@]2(c3ccccc3)C(=O)CCC[C@H]2N1	5809467	NKSXGTCOEJQFSR-LNSITVRQSA-N	229.323	2.428	0	1	BEAF	
COc1cc(OC)c([C@@H](C)OC)cc1OC	14817835	DMXNDXQJVRPBGK-MRVPVSSYSA-N	226.272	2.420	0	1	BEAF	
O=C(Nc1ncc(F)s1)c1ccccc1O	64474979	BXSJEWLZNVPXFH-UHFFFAOYSA-N	238.243	2.240	0	1	BEAF	
[O-][n+]1onc2cc(OCc3ccccc3)ccc21	95573916	COXJOBSSVDECCO-UHFFFAOYSA-N	242.234	2.040	0	1	BEAF	
Clc1nccnc1C1=C[C@@H]2CC[C@@H](C1)N2	101237588	LXLWXAOTFOBSTC-IUCAKERBSA-N	221.691	2.038	0	1	BEAF	
CO[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587403805	RGWKSHIUORKVIY-GXTWGEPZSA-N	247.294	2.090	0	1	BEAF	
Oc1nc(O)c2cc(C3CCCCC3)cnc2n1	587560871	BCHJPAZXOZWIRJ-UHFFFAOYSA-N	245.282	2.484	0	1	BEAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cccc(O)c2[nH]1	587963875	VFSWUOXLHNIQKB-IUCAKERBSA-N	244.294	2.426	0	1	BEAF	
CCCn1cc(C(=O)O)c(=O)c2ccc(C)cc21	1857550579	XVKUVKPBWYEAMF-UHFFFAOYSA-N	245.278	2.418	0	1	BEAF	
S=c1ncnc2n(-c3ccccc3)[nH]cc1-2	5731557	HUQXTSCKRPNQPZ-UHFFFAOYSA-N	228.280	2.430	0	3	BEAF	
O=c1oc(N[C@H]2CCSC2)nc2ccccc12	26005940	SKXNLHODHAYXJP-QMMMGPOBSA-N	248.307	2.105	0	1	BEAF	
CCC[C@H]1C[C@@](CN)(CC(=O)O)C[C@@H]1C	33994223	WJNOBCDMBDCMNJ-JBLDHEPKSA-N	213.321	2.252	0	1	BEAF	
CC[C@@H]1Oc2ccccc2-n2cc(C(=O)O)nc21	40465186	YRHORXXNYFFCSX-JTQLQIEISA-N	244.250	2.414	0	1	BEAF	
NC(=O)CCCc1c[nH]c2c(F)cccc12	95601449	DHVACPOMJMBVHF-UHFFFAOYSA-N	220.247	2.115	0	1	BEAF	
c1cc2c3c(c(C4COC4)cnc3c1)CC2	587215778	NCWZQHOLHIBUPL-UHFFFAOYSA-N	211.264	2.447	0	1	BEAF	
Cc1cc2nc(-c3ncc(N)cn3)[nH]c2cc1C	587252960	VLHPFJCJYONRMZ-UHFFFAOYSA-N	239.282	2.219	0	1	BEAF	
Nc1[nH]c2ccccc2c1C(=O)N1CCCCC1	1857534951	NWMUUIBDKDIAJT-UHFFFAOYSA-N	243.310	2.376	0	1	BEAF	
CCC=CC=CC=CC[C@H](O)[C@@H](C)NC	2356423867	FBZBBGIIXCYNND-OLZOCXBDSA-N	209.333	2.424	0	1	BEAF	
CC=C[C@H]1Cc2cc(C(C)=O)cc(O)c2O1	2356447796	FOPGKSTYILHGIZ-NSHDSACASA-N	218.252	2.474	0	1	BEAF	
Cc1cc(=O)nc2n(C(C)(C)C)[nH]c(C)c1-2	104302830	LJXMRHNCHXIYEV-UHFFFAOYSA-N	219.288	2.048	0	3	BEAF	
CC(C)[C@@H]1SC(Nc2ccccn2)=NC1=O	28826747	MIDMNBLLSDSGQJ-VIFPVBQESA-N	235.312	2.148	0	1	BEAF	
O[C@@H]1CCCC[C@@H]1N1CC2CCC(CC2)C1	28234912	IARIRTLONWFFST-CLRIEMFWSA-N	223.360	2.412	0	1	BEAF	
CCN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nc1	28708880	CRVWNRYOWGWTTK-GHMZBOCLSA-N	237.734	2.018	0	1	BEAF	
CC=C[C@@H](C=Cc1cccc(O)c1C=O)CO	2356588386	SJPNUSKWVFQENW-NSHDSACASA-N	232.279	2.403	0	1	BEAF	
CCOC(=O)/C=C\C=C/CCC[C@@H](C)O	211995714	LTHMZLZFQXPZHS-IVQYGULISA-N	212.289	2.213	0	1	BEAF	
CCCCNc1nc(N)nc2ccc(OC)cc12	205022155	HEXFHMYXUJINMI-UHFFFAOYSA-N	246.314	2.433	0	1	BEAF	
CNC(=O)C12CCC3C[C@@H](C[C@@H](C3)C1)C2	12341341	ZTXZYLSLWKJSFU-VOZVASTJSA-N	207.317	2.339	0	1	BEAF	
CC[C@@H](C)CNC(=O)OCCCc1c[nH]cn1	13782933	IGFRVSYYVNOZIU-SNVBAGLBSA-N	239.319	2.115	0	1	BEAF	
Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N	14968336	LOYHBAJWDJGLOK-UHFFFAOYSA-N	242.200	2.438	0	1	BEAF	
CCc1cc(/C=C2/CN3CCC2CC3)on1	13802441	UBEJCOQXBWYFFX-XFFZJAGNSA-N	218.300	2.346	0	1	BEAF	
COc1ccc2c(c1)[nH]c1c(C)[n+]([O-])ccc12	14489336	VXNXDYJSFVYJEA-UHFFFAOYSA-N	228.251	2.272	0	1	BEAF	
CCC(CC)(CC)n1cnc2c(N)ncnc21	26172873	VDEKFJARTGYNKE-UHFFFAOYSA-N	233.319	2.334	0	1	BEAF	
O=C(Cc1ccncc1)Oc1ccccc1	26820459	VTYICJGIGXCMFA-UHFFFAOYSA-N	213.236	2.230	0	1	BEAF	
C=Cc1c(C2CCCCC2)nn(C)c(=O)c1N	28710303	VVVDOQVLYKPBQR-UHFFFAOYSA-N	233.315	2.053	0	1	BEAF	
Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1	95576879	ZLLCEWCZDFPICU-VHSXEESVSA-N	218.275	2.234	0	1	BEAF	
CCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C	103214176	YQEAWEYFIQRUQU-MNOVXSKESA-N	226.316	2.435	0	1	BEAF	
COc1cnc(-c2cccnc2)nc1NC(C)C	116193918	KAOHCAUNBWBKGT-UHFFFAOYSA-N	244.298	2.368	0	1	BEAF	
COC(=O)[C@@H]1[C@@H]2CC[C@@H]([C@H]1c1ccccc1)N2C	169364228	ODWJKBSYGHJPOP-IGQOVBAYSA-N	245.322	2.036	0	1	BEAF	
O=NC=C1C=CN(CCC[n+]2ccccc2)C=C1	199496097	IPZHBZLQTNWWKW-UHFFFAOYSA-N	242.302	2.358	0	1	BEAF	
Fc1cnc(Cl)c2[nH]c([C@H]3CCOC3)nc12	586912072	PUUXITSOXGBYPQ-YFKPBYRVSA-N	241.653	2.254	0	1	BEAF	
NC1CCC(c2nc3cccc(O)c3[nH]2)CC1	587256749	QWCLWBKFEPEWEE-UHFFFAOYSA-N	231.299	2.253	0	1	BEAF	
COc1ccc(F)c(F)c1[C@H]1C[C@@H]1CN	653707688	FENDHYYWMBLNEX-RQJHMYQMSA-N	213.227	2.036	0	1	BEAF	
Oc1cc(O)c(Br)c(O)c1Cl	13379304	CQSFGMWZROFKLR-UHFFFAOYSA-N	239.452	2.219	0	1	BEAF	biogenic
CC(=O)O[C@@H]1c2ccccc2C=[N+]([O-])C1(C)C	27557114	QPOZZORBOCMGHT-GFCCVEGCSA-N	233.267	2.012	0	1	BEAF	
CCCCN1c2ccccc2C[C@@H]1C1=NCCN1	29336737	FWTMUMRNEWYLOY-CQSZACIVSA-N	243.354	2.220	0	1	BEAF	
Nc1ncc(-c2ccnc(F)c2)c(C2CC2)n1	299833141	OLDZYIUQDAUQKG-UHFFFAOYSA-N	230.246	2.137	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@H]1C)O2	587407164	AKSCVOKKLVRYAU-XPTSAGLGSA-N	247.294	2.090	0	1	BEAF	
O=c1c(Cc2cnc[nH]2)coc2ccccc12	653704639	WOBGJBMBDUMJOB-UHFFFAOYSA-N	226.235	2.107	0	1	BEAF	
Oc1nc2cccc3c2n1C[C@@H]1CCCCN1C3	6567611	XHTBLMREQXGDNH-NSHDSACASA-N	243.310	2.110	0	1	BEAF	
COC(=O)c1ccc2c(C(=O)OC)ccccc1-2	13375322	SJKWHMYKQXMFMI-UHFFFAOYSA-N	244.246	2.365	0	1	BEAF	biogenic
CC(=O)c1cc2c(cc1O)OC(=C(C)C)C(=O)O2	13382578	QVKZZEJKDSKKMC-UHFFFAOYSA-N	248.234	2.187	0	1	BEAF	biogenic
COc1ccccc1OC[C@@H]1CCCN1C	38236335	HUISIAJPYRRIIK-NSHDSACASA-N	221.300	2.168	0	1	BEAF	
Nc1cccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)n1	72134248	UVORSJYNHMQSMZ-AEJSXWLSSA-N	231.299	2.039	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@H](N)C3CC3)nc12	587256190	ZRIFXXGMUQWPAS-SSDOTTSWSA-N	236.706	2.330	0	1	BEAF	
CN1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21	1911577615	OURWEQSYKPJJJA-ATZCPNFKSA-N	238.718	2.206	0	1	BEAF	
Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1	15973901	JTTFOJWLWWQBKB-UHFFFAOYSA-N	237.266	2.033	0	3	BEAF	
COc1ccc2c(c1)CCC[C@H]1NC(=O)O[C@@H]21	26645263	DYBXVWJDMGUFSO-NEPJUHHUSA-N	233.267	2.181	0	1	BEAF	
CN1CCC2(CC1)CO[C@@H](c1ccccc1)O2	27977796	YHJZXQCAWNKDMX-CYBMUJFWSA-N	233.311	2.196	0	1	BEAF	
C[C@@H]1OC[C@H]2S[C@]3(CCO[C@@H]3C)S[C@H]12	38613542	KKEFRICKADNKCV-VAPHQMJDSA-N	232.370	2.127	0	1	BEAF	in-man
C[C@@H]1O[C@H]1c1nc2c(F)cnc(Cl)c2[nH]1	586917643	UGFLAJPUPHJYEK-CLTAVNFZSA-N	227.626	2.210	0	1	BEAF	
CC1=NN2C(=O)COc3ccc(C)cc3[C@@H]2C1	1857631232	YJDFNOMSHQVDNM-NSHDSACASA-N	230.267	2.037	0	1	BEAF	
CC(C)[C@@H]1CC[C@@H]2[C@@H](O)CCC(CO)=C[C@H]12	2356477793	HNSYUFZHUZCIEL-FQUUOJAGSA-N	224.344	2.358	0	1	BEAF	
CC(C)(C)C1C[C@H]2CC(CO)C[C@H](C1)C2O	1031277	LOIWTPLUDGDWQK-WFNKCNOUSA-N	226.360	2.438	0	1	BEAF	
CCCCCC[C@H]([C@H](C)O)n1nccn1	12405535	SZPCWFFLUKBHMF-WDEREUQCSA-N	211.309	2.170	0	1	BEAF	
COc1ccc2cccc(CCNC(N)=O)c2c1	13781768	IHVFNBGROTYVJV-UHFFFAOYSA-N	244.294	2.059	0	1	BEAF	
CN1[C@H]2CCC[C@@H]1[C@@H](OC(=O)c1ccccc1)C2	13834351	ARWACDLWRNGONO-MJBXVCDLSA-N	245.322	2.469	0	1	BEAF	
COc1ccc(-c2nnn3c2CCCC3)cc1	96907570	IQZDSAGWFCPLLX-UHFFFAOYSA-N	229.283	2.290	0	1	BEAF	
C[C@@H]1C(=O)S[C@](C)(CC2CCC2)C1=O	169719282	UELGQCGMOREKAK-WRWORJQWSA-N	212.314	2.414	0	1	BEAF	
CC(C)(O)[C@H](O)CC[C@@]1(C)[C@H]2[C@H]3C[C@@H]1C[C@H]32	238759698	JGIGLIGZJLGKPS-OZJFSBSRSA-N	224.344	2.191	0	1	BEAF	
Cc1c(C)[n+](=O)c2cc(Cl)ccc2n1O	606498919	WTSYRNCDJQXQBQ-UHFFFAOYSA-N	225.655	2.063	0	1	BEAF	
COc1cc([C@@H](N)N=O)cc(Cl)c1OC	957586064	XTWPXHKKSTUPJI-VIFPVBQESA-N	230.651	2.081	0	1	BEAF	
COc1ccc2c(c1)CC1=CCN(C)C=C1N2	2356826367	HJFVADNUDRNIQR-UHFFFAOYSA-N	228.295	2.376	0	1	BEAF	
COc1cc(OC)c2c(c1)O[C@H](C)CC2=O	13459764	GWGQJCWWKYBQJW-SSDOTTSWSA-N	222.240	2.058	0	1	BEAF	biogenic
COC(=O)NC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2	17214426	FNADVOSALLPLAC-LRSDLPTKSA-N	227.279	2.403	0	1	BEAF	
CCCN1CCO[C@@H](c2cccc(O)c2C)C1	28957391	MXNXFAHWSZKOJQ-CQSZACIVSA-N	235.327	2.484	0	1	BEAF	
CNc1c(F)cccc1-c1nc2cncnc2[nH]1	587135814	OZEGFYURCMQXFX-UHFFFAOYSA-N	243.245	2.201	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCOCC1)O2	587407884	FMNLURZUIGQSLD-UHFFFAOYSA-N	247.294	2.092	0	1	BEAF	
NCc1ccc(-c2cccc(C(N)=S)c2)cc1	1857598021	LMLPNLGIQLEEJX-UHFFFAOYSA-N	242.347	2.447	0	1	BEAF	
O=C1C=CC[C@@H](C[C@@H](O)/C=C/c2ccccc2)O1	13411168	VKRJUPIDWSWXJZ-KYXFNPKGSA-N	244.290	2.323	0	1	BEAF	
CN1C=CN(COCc2ccccc2)/C1=C\N=O	135876251	CFMRJASTZUANCF-LCYFTJDESA-N	245.282	2.445	0	1	BEAF	
CC(C)(Cl)c1nc2c(Cl)ncnc2[nH]1	587009192	WKIZBXZOGVJWPQ-UHFFFAOYSA-N	231.086	2.480	0	1	BEAF	
COc1cc2nc([C@@H](N)[C@H](C)F)[nH]c2cc1F	587126388	XJXDSPQKGPIAHC-RRAGMBSWSA-N	241.241	2.068	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@H](C=C[C@@](C)(O)[C@]2(C)C(=O)O)C1	2356334951	QGAODQMXOPDFLY-XMKDAVRRSA-N	238.327	2.451	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)C2=CCC(=O)O	2356853432	RGKKHMAZNHLDGM-NDMJEZRESA-N	224.300	2.205	0	1	BEAF	
CC(C)[C@H]1Cc2n[nH]c(O)c2[C@H](C2CC2)O1	169305462	QFBAQSMRWIKVBJ-KOLCDFICSA-N	222.288	2.164	0	3	BEAF	
CCc1c(C)sc(NC(C)=O)c1C(=O)OC	5477167	PTRKOSSTHBGPKM-UHFFFAOYSA-N	241.312	2.364	0	1	BEAF	
[CH2-]c1c2ccccc2nc2[n+]1CCCCC2	28455863	CFBDZCKTSONAGK-UHFFFAOYSA-N	212.296	2.431	0	1	BEAF	
COc1ccc2cc3c(cc2n1)[C@H]1CNC[C@@H]3C1	28528894	CAONSCPWSFMLMS-WDEREUQCSA-N	240.306	2.418	0	1	BEAF	
Cc1noc2cc3c(cc12)[C@H]1CNC[C@@H]3C1	28528985	KGPHVDWVHJLNAH-BDAKNGLRSA-N	214.268	2.310	0	1	BEAF	
CC1=C2C(=O)OC[C@@]2(C)C=C2[C@@H](O)C(C)(C)C[C@@H]21	86044147	IXWWBRCXNCIRJG-DDHOLCJHSA-N	248.322	2.213	0	1	BEAF	
CSc1ccc2nc(C[C@@H](C)O)[nH]c2c1	586888937	DNQQXFPQXIDUPE-SSDOTTSWSA-N	222.313	2.208	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc[nH]c(=N)c2[nH]1	586912734	OZZPGKQCBGIMAX-WPRPVWTQSA-N	246.314	2.043	0	1	BEAF	
C[C@@H](Cc1nc2ccc(F)cc2[nH]1)N(C)C	587191525	MEDWLDDFMOMZFV-QMMMGPOBSA-N	221.279	2.195	0	1	BEAF	
CCO[P@@]1(=O)CCCC(C(=O)OC)=C(C)O1	653758656	OMPKNKOTSKEQOH-INIZCTEOSA-N	248.215	2.473	0	1	BEAF	
C=C1C=Cn2ncc(Br)c2N1	957569333	RIPSQEVOAHYGOO-UHFFFAOYSA-N	212.050	2.056	0	1	BEAF	
Cc1ccc2[nH]cc(-c3cc[nH]c(=N)n3)c2c1	1857537895	JVHLVMMTGLVOTI-UHFFFAOYSA-N	224.267	2.346	0	1	BEAF	
CSCC(=O)N(C)C(=O)C=Cc1ccccc1	2356654609	DUAHAAQSQOKADM-UHFFFAOYSA-N	249.335	2.048	0	1	BEAF	
Oc1ccc2ncn(C3CCCC3)c2n1	118272317	HZOHLSBCUNEGSM-UHFFFAOYSA-N	203.245	2.252	0	1	BEAF	
C[C@@H]1CO[C@]2(C)Oc3cc(O)cc(O)c3C[C@@H]12	169347785	JRVROSQSWLPQMV-LIEFSGRHSA-N	236.267	2.031	0	1	BEAF	
Cc1cc(Cl)c2c(c1)/C(=C\C(N)=O)CC2	199578145	WLMWAXRIVCVCLA-VURMDHGXSA-N	221.687	2.463	0	1	BEAF	
CN(C)CCCN1CC[C@]2(C[C@H]3CC[C@H]2C3)C1	253825284	YAFDVNIMACYTHG-KKUMJFAQSA-N	236.403	2.450	0	1	BEAF	
Oc1cccc2nc(-c3cncc(F)c3)[nH]c12	587177256	SFNKAWWDUGERDE-UHFFFAOYSA-N	229.214	2.470	0	1	BEAF	
COc1ccc2c(c1)[C@H]1CCCN1CC2	1772656084	XRXHNMAIEJGUEL-CYBMUJFWSA-N	203.285	2.388	0	1	BEAF	
Cc1ccc([C@]2(C(=O)OC(C)C)C[C@H]2CN)cc1	1846958	MTEPRYDXHGSRPN-DZGCQCFKSA-N	247.338	2.163	0	1	BEAF	
COC(=O)c1ccc2c(CO)ccccc1-2	14488685	DEUFUBQEEUFSGW-UHFFFAOYSA-N	216.236	2.070	0	1	BEAF	
O=C1Nc2ccccc2Nc2nnc(Cl)cc21	43151849	AEZICWXXUCODMN-UHFFFAOYSA-N	246.657	2.439	0	1	BEAF	
Cc1ccc(-c2nc3c(O)ncnc3[nH]2)c(F)c1	587146354	JIOUNKPRPWLNLG-UHFFFAOYSA-N	244.229	2.173	0	1	BEAF	
Cc1cncc2nc(-c3cncc(F)c3)[nH]c12	587176850	GLRMPUMMBUVFKV-UHFFFAOYSA-N	228.230	2.467	0	1	BEAF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@]2(C)CC[C@H]1O	2356590465	NXIVBEINPTVKFF-GAJTVXKRSA-N	248.278	2.355	0	1	BEAF	
COc1cc2c(cc1O)[C@H](C1CC1)N(C)CC2	36376523	PJFBEFUOMRJACW-AWEZNQCLSA-N	233.311	2.340	0	1	BEAF	
Clc1cc2c(cn1)[C@@]1(CC2)C[C@@H]2CC[C@@H]1N2	100054803	KGAXYAAOVSKAEE-XHVZSJERSA-N	234.730	2.443	0	1	BEAF	
CC(=N)NC12C3[C@@H]4CC[C@H]1[C@@H]4[C@@H]1[C@@H]2CC[C@@H]31	169354229	MXFBUHQTRDNAGP-UMODPGBOSA-N	216.328	2.254	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@@]12C	195020802	PICQZWRBGKFMON-VCKSQPLLSA-N	203.329	2.132	0	1	BEAF	
O=C(O[C@H]1C[C@H]2CCC[C@H]1N2)C1CCCCC1	253634313	MITFBVJTVLMZJU-UPJWGTAASA-N	237.343	2.393	0	1	BEAF	
Nc1nc(C2CCCC2)cc(C2CCNCC2)n1	299837899	PNSHYGJLUDKQCC-UHFFFAOYSA-N	246.358	2.183	0	1	BEAF	
Cc1ccc(NC(=N)NCc2ccco2)nc1	299853499	LROGAFKJTOPROQ-UHFFFAOYSA-N	230.271	2.119	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2cnncc2[nH]1	586911924	NAJUSOAKHIBHRF-GZMMTYOYSA-N	232.287	2.026	0	1	BEAF	
Cc1cc2[nH]c(C[C@H](C)N(C)C)nc2c(C)n1	587192706	ZRRBBJYYRSQUGW-VIFPVBQESA-N	232.331	2.067	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)N=O)O2	587385555	DABSWNSDEZREBV-AMIZOPFISA-N	248.282	2.456	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2cc(F)ccc2[nH]1	587967327	HASNASDUBQAPHV-HSFFGMMNSA-N	232.214	2.356	0	1	BEAF	
COCCCCCCNC(=O)c1ccco1	1772609202	UUHWRNFHWKFICE-UHFFFAOYSA-N	225.288	2.216	0	1	BEAF	
CC(C)CNC(=O)C=CC=CCCCCO	2356487043	MOZMMOBXPYGKKK-UHFFFAOYSA-N	225.332	2.034	0	1	BEAF	
COC(=O)CCC=Cc1ccccc1CO	2356716799	YPJSQKXQRXYJAS-UHFFFAOYSA-N	220.268	2.145	0	1	BEAF	
C[C@H](O)[C@H](O)c1ccc2c(c1)C=CC(C)(C)O2	2356819272	FATQBXDVHANYCN-ZANVPECISA-N	234.295	2.285	0	1	BEAF	
CC(C)=C[C@H]1C[C@@](C)(O)c2cc(O)c(=O)ccc21	13385434	RVSUBOUBGSVZRG-ZUZCIYMTSA-N	246.306	2.413	0	1	BEAF	biogenic
CN(C)[C@H](c1ccc(F)cc1)C1COCOC1	39215595	PUAAZWMSCWBLBS-CYBMUJFWSA-N	239.290	2.049	0	1	BEAF	
CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1	40834119	RMXOOIQDPYAURR-RISCZKNCSA-N	246.354	2.211	0	1	BEAF	
O=c1[nH]nc2c3c([nH]c4cc(F)cc1c43)CCC2	150192906	YKIBUJVDRWECHV-UHFFFAOYSA-N	243.241	2.032	0	1	BEAF	
Cc1ccnc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc12	586911247	QXFRAQTXFJMPFT-QMMMGPOBSA-N	245.282	2.075	0	1	BEAF	
Clc1nccc2nc([C@H]3CCOC3)[nH]c12	586911718	LQMICGBXWHKXDB-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
COc1cc2nc([C@H]3CCOC3)[nH]c2cc1C	586912835	WUDFSJTUFNGQOR-VIFPVBQESA-N	232.283	2.384	0	1	BEAF	
Fc1cccc2c1SC(=S)N1CCN=C21	1857566443	VKRUXLIIQYTIAA-UHFFFAOYSA-N	238.312	2.279	0	1	BEAF	
O=C(NC1CCCCC1)C(=O)c1ccccc1F	206051339	XRLCNKQFEKWLPN-UHFFFAOYSA-N	249.285	2.457	0	3	BEAF	
c1ccc(-n2ncnc2-c2ccncc2)cc1	227061	WNWMEHULOHWMQP-UHFFFAOYSA-N	222.251	2.329	0	1	BEAF	
Cc1cc2nn([C@H]3CCCO3)nc2cc1C	1648757	HNXREWONHFFYJK-GFCCVEGCSA-N	217.272	2.357	0	1	BEAF	
CC1=C(C)C[C@]2(CCCCC2=O)[S@@](=O)C1	5757453	HMFUWQKBVRLNAZ-SWLSCSKDSA-N	226.341	2.357	0	1	BEAF	
CN(C)C(=O)Oc1cccc2c1CC[C@@H]2N(C)C	13492311	SPYQRYLMKRNKFD-LBPRGKRZSA-N	248.326	2.296	0	1	BEAF	
O[C@@H]1CCC[C@H]2c3cccnc3CC[C@H]12	26271199	IREZDVNAXQWVTB-XHVZSJERSA-N	203.285	2.272	0	1	BEAF	
CC(C)(C)OC(=O)CCc1ccc(O)cc1O	28645006	KWJRQCHZZPTXIX-UHFFFAOYSA-N	238.283	2.372	0	1	BEAF	
CCOc1nnc(-c2ccc(O)cc2O)s1	28712175	PZGWHUXPJPCJJH-UHFFFAOYSA-N	238.268	2.015	0	1	BEAF	
NC[C@@]1(CC(=O)O)CC[C@H](c2ccccc2)C1	33975792	RKZPSXQBIYRWAK-JSGCOSHPSA-N	233.311	2.374	0	1	BEAF	
CC1=C2C[C@@]3(C)C(=C[C@H]2OC1=O)[C@H](O)CC[C@@H]3C	38313867	YMWUFVDLAIZPKY-VFJFRJDUSA-N	248.322	2.356	0	1	BEAF	
Fc1ccc(C2=C[C@@H]3CNC[C@@H](C2)C3)cn1	101576827	CRPBMTGSCRKOBR-NXEZZACHSA-N	218.275	2.234	0	1	BEAF	
Cc1cc(CN2C=CC=C/C2=C\N=O)on1	139441390	ZOHVCZONXFYFJG-JXMROGBWSA-N	217.228	2.476	0	1	BEAF	
CN1[C@H]2CC[C@H]1[C@H](c1ccc(F)nc1)C2	253699034	SJSLUZRHHRXBGF-DCAQKATOSA-N	206.264	2.171	0	1	BEAF	
CO[C@@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402164	VMJGUJWNNVMVFE-LKFCYVNXSA-N	249.310	2.336	0	1	BEAF	
C[C@@]12CCN[C@@]1(C)N1CCCc3cccc2c31	2356739065	YTJAZEBZSYPORF-GJZGRUSLSA-N	228.339	2.420	0	1	BEAF	
COc1ccccc1OC1=CCN(C)CC1	13603032	KUGKUXUPSNLBPZ-UHFFFAOYSA-N	219.284	2.293	0	1	BEAF	
CCCC(=O)N[C@H]1CCc2cccc(OC)c2C1	13833089	IVNFMRONNXTTHN-LBPRGKRZSA-N	247.338	2.469	0	1	BEAF	
O=C(OC1CCC1)c1cccc(S)n1	28969141	OJWQIHGLXWACCZ-UHFFFAOYSA-N	209.270	2.080	0	1	BEAF	
CC(=O)OC/C=C(\C)C/C=C/C(C)(C)O	238762389	GPNYMDBKVQUQRW-FQOLVZPASA-N	212.289	2.213	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@H]4C[C@H]3[C@@]12C	299805867	PICQZWRBGKFMON-BJHUUPBHSA-N	203.329	2.132	0	1	BEAF	
C[C@H](Cc1nc2ccc(Cl)nc2[nH]1)N(C)C	587192578	WAVPACZQOAZBGX-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
Nc1ccc(/C=C\c2nc3cncnc3[nH]2)cc1	587251593	JYRAHJXNFWHHCN-UTCJRWHESA-N	237.266	2.106	0	1	BEAF	
Nc1ccc(/C=C/c2nc3cncnc3[nH]2)cc1	587251595	JYRAHJXNFWHHCN-ZZXKWVIFSA-N	237.266	2.106	0	1	BEAF	
CC(=O)[C@H]1Cc2c(c(O)c3ccccc3c2O)O1	957814886	RJLRCQKBDARJQY-LLVKDONJSA-N	244.246	2.144	0	1	BEAF	
C[C@@H](O)[C@H](O)c1ccc2c(c1)C=CC(C)(C)O2	2356819270	FATQBXDVHANYCN-RNCFNFMXSA-N	234.295	2.285	0	1	BEAF	
CCN[C@H](O)c1cc2c3ccccc3nc-2c[nH]1	100667255	VCLQSUMYNJSKQF-CQSZACIVSA-N	241.294	2.268	0	1	BEAF	
CCC(=O)O[C@@H]1C[C@H](C(C)(C)O)CC=C1C	103214173	YQEAWEYFIQRUQU-GHMZBOCLSA-N	226.316	2.435	0	1	BEAF	
Cc1nc(CF)nc(NCc2ccccc2)n1	103272817	UQIZIFLLUIGTEU-UHFFFAOYSA-N	232.262	2.262	0	1	BEAF	
C/C1=C\[C@@H](O)[C@@H]2[C@H](C/C=C/CC1)OC(=O)[C@H]2C	238767774	MOVAKQWDALUUQI-VPMLVBALSA-N	236.311	2.211	0	1	BEAF	
Cc1ccc(OCc2nc3cncnc3[nH]2)cc1	587565528	LBGWCTNKHWGXOS-UHFFFAOYSA-N	240.266	2.240	0	1	BEAF	
COc1ccc([C@H]2NN=C3CCC[C@H]32)cc1	1857545981	WSBFMKGCZLWAMM-DGCLKSJQSA-N	216.284	2.496	0	1	BEAF	
O=C(OC1C[C@@H]2CC[C@H](C1)N2)c1ccccc1	6095809	AZHSHGVBEAPALY-FUNVUKJBSA-N	231.295	2.126	0	1	BEAF	biogenic,in-vitro
COC(=O)C[C@H](c1ccccc1)[C@@H]1CCCCN1	13834835	UNZOEGHTYNNNEE-KGLIPLIRSA-N	247.338	2.475	0	1	BEAF	
Cc1ccccc1-c1nnc(N(C)N(C)C)s1	26376958	BFTODVCDGJKVSZ-UHFFFAOYSA-N	248.355	2.426	0	1	BEAF	
C[C@]12CC[C@H](O)C[C@]1(C(=O)O)CC=C1CC[C@H]12	27559597	VULPCAFHYXDSCJ-UNJBNNCHSA-N	236.311	2.349	0	1	BEAF	
COc1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1	101387196	IQNGYWRUWKYNSE-GNXNZQSNSA-N	233.311	2.357	0	1	BEAF	
CCOc1[nH]cnc2c3cc(OC)ccc3nc1-2	103900824	SGSKXNCWWZOWIM-UHFFFAOYSA-N	243.266	2.470	0	1	BEAF	
O=c1[nH]nc2c3c([nH]c4cccc1c42)CCCC3	146394082	YTZCTEISEKPJTQ-UHFFFAOYSA-N	239.278	2.283	0	1	BEAF	
C[C@H](CO)CCCc1ccc2c(c1)OCO2	238742149	XTZCUMHDZXLQOU-JTQLQIEISA-N	222.284	2.366	0	1	BEAF	
COc1cc2nc([C@H]3CCOC3)[nH]c2cc1F	586911566	IRDKFXGPEXZTPB-ZETCQYMHSA-N	236.246	2.215	0	1	BEAF	
C=CC(C)=C[C@@H]1OC(=O)C2=C[C@@H](O)CC(C)(C)[C@H]21	2356434425	QRFZVGKYQBJUGK-KGYLQXTDSA-N	248.322	2.378	0	1	BEAF	
CCc1cc2c(cc1[C@H](C)NC(C)=O)OCCO2	5175836	BLFXPWYEEANWIZ-VIFPVBQESA-N	249.310	2.217	0	1	BEAF	
O=C1N[C@]2(c3ccccc3)CCCCCN1C2=O	13797031	MNVKFVQOGNESFK-AWEZNQCLSA-N	244.294	2.008	0	1	BEAF	
CCCCc1noc(C2=CCCN(C)C2)n1	13820161	KMIVBEKWYNAAHN-UHFFFAOYSA-N	221.304	2.131	0	1	BEAF	
O=C1CS[C@H](C23CC4CC(CC(C4)C2)C3)N1	20059842	CEZSJHJOMOSJIY-KYGIRKMPSA-N	237.368	2.392	0	1	BEAF	
O=c1c2c(nc3ccccn13)CCCCCC2	29321116	SNXFGZHGSIBQMQ-UHFFFAOYSA-N	228.295	2.354	0	1	BEAF	
CCOC(=O)/C=C\Oc1cccc(F)c1	49802945	KMOUYSSNJVMOQT-SREVYHEPSA-N	210.204	2.281	0	1	BEAF	
Cc1ccc(C2=C[C@H]3CNC[C@@H](C2)C3)cn1	95576527	BEBIEORUESJWFE-NWDGAFQWSA-N	214.312	2.403	0	1	BEAF	
CC1=C2CC3=C(CO)[C@H]4C[C@H]4[C@]3(C)C=C2OC1=O	207282584	PLVKLASSLIRTSB-OSQNNJELSA-N	244.290	2.092	0	1	BEAF	
CC[C@@H](C)c1nc2ccc(C(N)=O)cc2[nH]1	587956000	NEFONROVVVXZPA-SSDOTTSWSA-N	217.272	2.175	0	1	BEAF	
Oc1cc2cc(Br)cnc2[nH]1	957581367	YFBUERZYNXDLSG-UHFFFAOYSA-N	213.034	2.031	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](CO)[C@H](C)CC	2356538293	ZOKXIFXOULCJPE-ZYHUDNBSSA-N	225.332	2.032	0	1	BEAF	
O=C1CC[C@@]23CCN[C@@H](Cc4ccccc42)[C@H]3C1	2356655701	KQSNKJUQYTZKHT-OWCLPIDISA-N	241.334	2.212	0	1	BEAF	
c1cncc(OCC2(N3CCCC3)CC2)c1	29126865	QPENRCJYPWXVLK-UHFFFAOYSA-N	218.300	2.089	0	1	BEAF	in-vitro
Nc1ccc(-c2sc3cccc[n+]3c2O)cc1	29403164	NDCIWTHBFGYXPM-UHFFFAOYSA-O	243.311	2.442	0	1	BEAF	
CC1=NNC(=O)[C@H](c2cn(C)c3ccccc23)C1	1857632495	VDLSXXOFQULZDP-NSHDSACASA-N	241.294	2.158	0	1	BEAF	
NC(=O)c1ccc2c(c1)C=CC(=CCl)CO2	2356670901	HBLXRWOEWPJYPL-UHFFFAOYSA-N	235.670	2.314	0	1	BEAF	
C[C@@H]1c2[nH]c3ccccc3c2C(=O)[C@H](O)[C@@H]1C	2356678056	QCKVUTCVXGLZQC-HHURGBBESA-N	229.279	2.465	0	1	BEAF	
N[C@@H]1CC(=O)c2c(Br)csc21	3592540	WDFKHRDUBJGGKY-SCSAIBSYSA-N	232.102	2.097	0	1	BEAF	
Clc1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1	28124912	CYWXRIUWSBKQSY-MXWKQRLJSA-N	208.692	2.343	0	1	BEAF	
CC(C)C[C@H]1[C@@H]2Cc3c(n[nH]c3C(=O)O)[C@@H]21	34638917	JQOLBGNVBHBYTN-ACLDMZEESA-N	220.272	2.040	0	1	BEAF	
Cc1noc(C)c1-c1ccc2[nH]nc(N)c2c1	40919111	VNVOFPOBSPJSAR-UHFFFAOYSA-N	228.255	2.417	0	1	BEAF	
CC/C=C\CNC(=O)OCCCc1c[nH]cn1	71296201	XKLZVGNXQNXIRV-ARJAWSKDSA-N	237.303	2.035	0	1	BEAF	
C=C/C(C)=C/[C@H]1OC(=O)C2=C[C@@H](O)CC(C)(C)[C@@H]21	207763268	QRFZVGKYQBJUGK-VTHJIKRASA-N	248.322	2.378	0	1	BEAF	
CC[C@H](C)Cc1cc(OC(=O)N(C)C)no1	299858212	DJQAKXSBFHNOFW-QMMMGPOBSA-N	226.276	2.324	0	1	BEAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1	587235818	QEUJFYZSICLDMG-VHSXEESVSA-N	243.310	2.029	0	1	BEAF	
Cn1cc(-c2ccc3[nH]c(CN)cc3c2)cn1	1857583673	ASMYDHMZPLEECI-UHFFFAOYSA-N	226.283	2.027	0	1	BEAF	
CSCc1c(O)c(C)cc(C(C)=O)c1O	2356718631	BEWHJXXDZIMOAV-UHFFFAOYSA-N	226.297	2.472	0	1	BEAF	
CCn1c(=O)c2c(C)noc2c2ccccc21	3847576	ZYSKQOWZMQEBBD-UHFFFAOYSA-N	228.251	2.471	0	1	BEAF	biogenic
CCCCCC[C@@H](O)C[C@H]1CCC(=O)O1	13462232	YMOFCPXBTKJSSO-GHMZBOCLSA-N	214.305	2.413	0	1	BEAF	
COc1ccc(Nc2ncc[nH]2)c(C)c1OC	13760748	AMBHHYSUKMHFDB-UHFFFAOYSA-N	233.271	2.479	0	1	BEAF	
O=C(Cc1ccncc1)OC1=C[C@@H]2CC[C@H]1C2	26822377	PFEGXRRLJGZVRH-NEPJUHHUSA-N	229.279	2.481	0	1	BEAF	
Cc1nc2cc3c(cc2n1C)[C@H]1CNC[C@@H]3C1	28528803	SOBKRFVVZYOGEO-VHSXEESVSA-N	227.311	2.056	0	1	BEAF	
CN(C)C(=O)Oc1ccc2ccccc2c1N	84729784	RTKUGSAPFGNDTB-UHFFFAOYSA-N	230.267	2.482	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@H]2[C@@H]2CCC[C@@H]12	253642298	VNZKKMGMOWIIAK-AQWVNGNSSA-N	214.312	2.427	0	1	BEAF	
Cc1cccc2nc(Cc3cccnc3N)[nH]c12	587253259	DZDHVDSHLTZRQU-UHFFFAOYSA-N	238.294	2.439	0	1	BEAF	
CC[C@H](C)C=C[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H]1C	2356763420	ILDJSXPOMKNCOL-HHHUOAJASA-N	226.316	2.147	0	1	BEAF	
COc1cc(O)cc2c(C(=O)O)c(C)oc12	2356795109	IIEFYADOHALNAQ-UHFFFAOYSA-N	222.196	2.154	0	1	BEAF	
Cc1cc2c3c(c1)OC(C)(C)C[C@@H]3O[C@H](O)C2	482559	WJLUOWDYLPRKTC-RYUDHWBXSA-N	234.295	2.488	0	1	BEAF	
CC(=O)OCc1cn(C(C)=O)c2ccccc12	1023835	SQGNHUMRDGSTQW-UHFFFAOYSA-N	231.251	2.365	0	1	BEAF	biogenic
CC1=C(C)C[C@@]2(CCCCC2=O)[S@@](=O)C1	1622684	HMFUWQKBVRLNAZ-IUODEOHRSA-N	226.341	2.357	0	1	BEAF	
COc1cc(OC)c2nc(C)c3c(c2c1)OCC3	13216477	KGMXAVABQLNCDO-UHFFFAOYSA-N	245.278	2.495	0	1	BEAF	
CCO[P@](=O)(O)C(=O)NC1CCCCC1	13561089	JCPIBBSDUJYBLB-UHFFFAOYSA-N	235.220	2.251	0	1	BEAF	
COc1ccc2c(c1)[C@@H](CNC(C)=O)CCC2	26985305	MHORJSLPVZDMOR-GFCCVEGCSA-N	233.311	2.251	0	1	BEAF	
CCCCCCOc1ccc2nncn2n1	49051828	MLISSZLULCLZIE-UHFFFAOYSA-N	220.276	2.083	0	1	BEAF	
CN1CC[C@]23C[C@H]1CC[C@H]2Oc1c(O)cccc13	72176315	CFTBJOBXKMLPAY-WDBKCZKBSA-N	245.322	2.279	0	1	BEAF	
O/C(=C/c1nncc2cncn12)c1ccccc1	101227050	IGXDQNHBMGIWSC-WUXMJOGZSA-N	238.250	2.180	0	1	BEAF	
S=C(c1cccc(Cl)c1)N1CCOCC1	103294455	XPVPEYROONWSHE-UHFFFAOYSA-N	241.743	2.348	0	1	BEAF	
CC(C)=CCOCN1C=CN(C)/C1=C\N=O	136890416	FDNXQXCQFDDYKU-DHZHZOJOSA-N	223.276	2.211	0	1	BEAF	
COc1ccc(-c2cc(F)c(O)c(C=O)c2)cn1	169699601	OIWKSWFIEZSKTK-UHFFFAOYSA-N	247.225	2.414	0	1	BEAF	
CCN[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(C)[C@@H]53	195463072	PICQZWRBGKFMON-XIPPANLUSA-N	203.329	2.132	0	1	BEAF	
C=C1NC(=O)C=C1c1ccc(Cl)cc1	219023218	HHCPGPHTKXVNHA-UHFFFAOYSA-N	205.644	2.367	0	1	BEAF	
C=Cc1cc(OC)ccc1CCC(=O)O	238747588	AOBHSJIRXKFHEN-UHFFFAOYSA-N	206.241	2.355	0	1	BEAF	
Cc1ccc2nc([C@H](N)[C@H](C)F)[nH]c2c1	587123542	KKPWAIDNXKWVKN-OIBJUYFYSA-N	207.252	2.229	0	1	BEAF	
C[C@H](Cc1nc2cccc(F)c2[nH]1)N(C)C	587192314	TXGVXLIWHQSDEI-MRVPVSSYSA-N	221.279	2.195	0	1	BEAF	
C[C@@]1(C(=O)O)C=C(c2ccccc2Cl)NO1	957591883	VXXDYUQSLHTIES-NSHDSACASA-N	239.658	2.059	0	1	BEAF	
CC1=NN2C(=O)[C@H](C)Oc3ccc(C)cc3[C@@H]2C1	1857629401	ANWXXEWIWMVXBP-JQWIXIFHSA-N	244.294	2.425	0	1	BEAF	
CC(C)Oc1ccc(C2N3CCCN23)cc1	19171099	SWUYFHPURRQSRB-UHFFFAOYSA-N	218.300	2.409	0	1	BEAF	
CCc1cc(=O)c2c(OC)cc(OC)cc2o1	40834263	LXNIQHSPVTWELO-UHFFFAOYSA-N	234.251	2.373	0	1	BEAF	
c1ccc(Nc2cc(-n3cccn3)ncn2)cc1	64543369	JKHGHVJXEWCVNJ-UHFFFAOYSA-N	237.266	2.406	0	1	BEAF	
O=C1C[C@H]2C[C@H](C3CCCCC3)O[C@H]2O1	103292117	URLPUOYAMYJFLH-FOGDFJRCSA-N	210.273	2.245	0	1	BEAF	
COc1cc2c(cc1OC)[C@@H]1NCCC[C@@H]1C2	299831713	QNEFWYSQFKTFTK-YMTOWFKASA-N	233.311	2.301	0	1	BEAF	
COc1ccc(F)c(F)c1[C@@H]1C[C@H]1CN	653707686	FENDHYYWMBLNEX-NKWVEPMBSA-N	213.227	2.036	0	1	BEAF	
CN1C=CN(COC2CCCC2)C1=CN=O	1857571600	XBPNDGFNMLHXIW-UHFFFAOYSA-N	223.276	2.187	0	1	BEAF	
CCCC/C=C/C(C(=O)OC)=C(\C)C(=O)OC	14438779	GOQLCVGOWFSGPF-OCBXPSTGSA-N	240.299	2.395	0	1	BEAF	
CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1	40566886	DYTJVAAUNQMVGF-ZIAGYGMSSA-N	234.295	2.340	0	1	BEAF	
C[C@H]1CC(=O)N2CCC[C@H]3C(=O)CC(=C3CC2)C1	95914319	TYOYRTKTBOXLDO-ZWNOBZJWSA-N	247.338	2.314	0	1	BEAF	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@@](C)(CO)C[C@]3(C)[C@@H](O)C=C[C@]123	238780542	ABIJNHHCJOSVIF-FSKVPOERSA-N	236.355	2.358	0	1	BEAF	
CCc1[nH]nc2oc(=O)c3ccccc3c12	584905276	MKAQORNERCMQLJ-UHFFFAOYSA-N	214.224	2.232	0	1	BEAF	in-vitro
Oc1nc(O)c2cc3c(nc2n1)CCCCCC3	587561432	HPDGWVMQKXUYJR-UHFFFAOYSA-N	245.282	2.095	0	1	BEAF	
CCCC/C=C\c1nc2c(N)ncnc2[nH]1	587966880	YYINROHOKQQXSD-WAYWQWQTSA-N	217.276	2.139	0	1	BEAF	
CC1CC2(C1)NCCc1nc3ccccn3c12	962984662	FNDSECKZFBVCOD-UHFFFAOYSA-N	227.311	2.105	0	1	BEAF	
CCC=CC[C@@H]1CC(=O)C[C@@H]1CC(=O)O	2356540838	AUAYBDNKDWXWEX-NXEZZACHSA-N	210.273	2.413	0	1	BEAF	
CCOC(=O)[C@]1(C)CC[C@@]2(c3ccccc3)ON12	3600232	AVOITBHUDXJYIJ-ZYOSVBKOSA-N	247.294	2.202	0	1	BEAF	
N[C@H]1CCCCNCCc2c1[nH]c1ccccc21	34516809	UWSGEWMTRVDJPU-ZDUSSCGKSA-N	243.354	2.484	0	1	BEAF	
NCC[C@@H]1CC[C@H](CCc2ccc(O)cc2)O1	40865758	XXFWDPHWYVNJQG-KBPBESRZSA-N	235.327	2.221	0	1	BEAF	
Nc1nccc(-n2ccc3ccc(F)cc32)n1	95603860	YCQDQQRGBMNFGC-UHFFFAOYSA-N	228.230	2.142	0	1	BEAF	
NC1CCC(N[C@H]2C[C@H]2c2ccc(O)cc2)CC1	149622199	OBDZEWSPDTWTEU-FWIFWCIWSA-N	246.354	2.108	0	1	BEAF	
COc1nccc2nc(C3CCC3)[nH]c12	586884211	LVBPPWCBPOEBOX-UHFFFAOYSA-N	203.245	2.234	0	1	BEAF	
O=C1C[C@H](c2cccc3cc(F)ccc23)C(=O)N1	1772617188	ZJRKLVOTGIYLNX-GFCCVEGCSA-N	243.237	2.109	0	1	BEAF	
CC(C)(C)N1C(=O)C=C(c2ccccc2)[S@@]1=O	1857550374	YCBZAAMQWNPNCB-KRWDZBQOSA-N	249.335	2.332	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@@H](COc1cccnc1Cl)N2	1911578053	MXMPLQHDWVINAW-HOTUBEGUSA-N	238.718	2.254	0	1	BEAF	
C/C=C(\NC(=O)CC1CCCCC1)C(=O)O	26025016	DRGKADGDMSSEKX-SGAXSIHGSA-N	225.288	2.061	0	1	BEAF	
O=c1nc(Nc2cccnc2)oc2ccccc12	95560267	JUXKKQCCPXBJBI-UHFFFAOYSA-N	239.234	2.327	0	1	BEAF	
CCN[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]5[C@H]3C[C@H]2[C@@H]5[C@@]41C	195020773	PICQZWRBGKFMON-KQLJMHPISA-N	203.329	2.132	0	1	BEAF	
Fc1ccc(-c2nc3cnncc3[nH]2)cc1F	587145675	NLWVARKCNGFAPJ-UHFFFAOYSA-N	232.193	2.298	0	1	BEAF	
Cc1cc2[nH]c(-c3cncc(N)c3)nc2c(C)n1	587254351	NEAYBNHQWYCMOE-UHFFFAOYSA-N	239.282	2.219	0	1	BEAF	
CN1[C@H](COc2cccnc2Cl)C[C@H]2C[C@H]21	1911570784	PBDGFSBXTPVLEL-LPEHRKFASA-N	238.718	2.206	0	1	BEAF	
CC1=CCC[C@@]2(C)[C@H]([C@H]3CCOC3)OC(=O)[C@H]12	2356458384	MGOHNNAUIAYTFA-ZJQBRPOHSA-N	236.311	2.311	0	1	BEAF	
CCC(=O)c1ncc(-c2ccccn2)o1	13611918	NITIZFVXASLZNL-UHFFFAOYSA-N	202.213	2.329	0	1	BEAF	
COC(=O)C[C@@H]1C(=S)N(C)c2ccccc21	13832573	ATODTYDJXOAVQA-VIFPVBQESA-N	235.308	2.111	0	1	BEAF	
Nc1cccc(-c2sc3cccc[n+]3c2O)c1	29403168	YAPHPIDNFSJREI-UHFFFAOYSA-O	243.311	2.442	0	1	BEAF	
Oc1c(-c2ccncc2)sc2cccc[n+]12	29405146	VOTNYVRLFSNDLN-UHFFFAOYSA-O	229.284	2.254	0	1	BEAF	
O=C1/C(=C/c2ccccc2)N=C2SCCCN12	169322726	VPVLVCLXJKWFTA-LUAWRHEFSA-N	244.319	2.363	0	1	BEAF	
CC[C@H](C)c1nc2c(S)nc(S)nc2[nH]1	587956482	RSTJUSPMOLMCHY-BYPYZUCNSA-N	240.357	2.444	0	1	BEAF	
NC(=C(N)c1ccccc1)c1ccccc1	2356321165	TXVWTOBHDDIASC-UHFFFAOYSA-N	210.280	2.430	0	1	BEAF	
CO[C@H]1CCCN1C(=O)C=Cc1ccccc1	2356642783	UJHOJFYNJYVNOZ-AWEZNQCLSA-N	231.295	2.295	0	1	BEAF	
C[C@@H](O)CCCCCC=C1C=CC(=O)O1	2356814099	BXLAGKNQUITIMN-SNVBAGLBSA-N	210.273	2.315	0	1	BEAF	
CCCCCC[C@H]([C@H](C)O)n1cnc(CO)c1	13821034	CDVIUGQUHCYOPP-WCQYABFASA-N	240.347	2.268	0	1	BEAF	
Cc1cnc(Nc2cc[nH]n2)n2c(C)nc(C)c12	29411944	GMFDAVOVVJBCMC-UHFFFAOYSA-N	242.286	2.121	0	1	BEAF	
N[C@H]1CCc2c(ccc3ccccc23)CC1=O	72106233	PTFFOWSNXQGJHR-AWEZNQCLSA-N	225.291	2.225	0	1	BEAF	
C[C@H]1CNCCc2cc(O)c(Cl)cc21	95618670	FGSDIPMZGFNZOC-ZETCQYMHSA-N	211.692	2.295	0	1	BEAF	world
CCCC/N=c1\c(N)c(O)oc2ccccc12	104066303	DJMRTLQSYZOVMC-QINSGFPZSA-N	232.283	2.421	0	1	BEAF	
Oc1ccc2ncn([C@@H]3CCCCC[C@@H]3O)c2n1	118266807	KWLVHVJIXGNKQB-MNOVXSKESA-N	247.298	2.003	0	1	BEAF	
CC[C@H](C)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	238748611	OGQXAZJUVVPCRL-NNYUYHANSA-N	225.332	2.201	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)[C@]2(C)CO	238751052	SQXVZDRBDNDKLQ-MHDGFBEUSA-N	240.343	2.373	0	1	BEAF	
O=C(O)c1ccc2nc(C3=COCC3)[nH]c2c1	586913970	XXEPBQTZIFBDHA-UHFFFAOYSA-N	230.223	2.022	0	1	BEAF	
CC(C)Nc1nc(N)c2ccccc2n1	653893474	VRFCONWHPWVVSH-UHFFFAOYSA-N	202.261	2.032	0	1	BEAF	
CC[C@H](C)C(=O)OC[C@@H]1CC(=O)O[C@H](C)[C@H]1C	2356332482	GBCSRVYNAGEKSG-ZDCRXTMVSA-N	242.315	2.163	0	1	BEAF	
CC(C)[C@](O)(C=C[C@H](C)O)C(C)(C)C	2356347098	CAYHOJPWXZGMRX-CMPLNLGQSA-N	200.322	2.357	0	1	BEAF	
Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2	20288	JDFLCCTUDMVCCS-UHFFFAOYSA-N	230.271	2.266	0	1	BEAF	
O=C1C=CC(=O)N1CCCCCc1ccccc1	13675202	IXTLNSYWWDKHPQ-UHFFFAOYSA-N	243.306	2.324	0	1	BEAF	
CCOc1ccc2[nH]c3c(O)nncc3c2c1	25982103	AUTWNOABKSVZFZ-UHFFFAOYSA-N	229.239	2.215	0	1	BEAF	
CN1C=CN(COCC(C)(C)C)/C1=C\N=O	135876104	FYHHSIMJULJXFS-YFHOEESVSA-N	225.292	2.291	0	1	BEAF	
O=c1c(Cc2cnc[nH]2)coc2cc(F)ccc12	653704624	RAMDGMPXIREKEE-UHFFFAOYSA-N	244.225	2.246	0	1	BEAF	
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@H]3O)[C@@H](O)[C@H]21	2356380480	HYHPDTCVOHRVCH-KJHGAJISSA-N	224.344	2.191	0	1	BEAF	
CCc1ccc2oc(N3CCN(C)CC3)nc2c1	13780588	YNVPGBDNJVBUSB-UHFFFAOYSA-N	245.326	2.142	0	1	BEAF	
CCCCOc1ccc([C@@H]2CNC(=O)C2)cc1	29226570	CAECIASHQVBHQZ-LBPRGKRZSA-N	233.311	2.469	0	1	BEAF	
CC[C@@]1(C)CC(=O)N(Nc2ccccc2C)C1=O	40412081	OWOCFMCZZJGREH-AWEZNQCLSA-N	246.310	2.497	0	1	BEAF	
COC(=O)C(=N)CC(=O)c1cccc(Cl)c1	169716241	MRNPVUHTUDVIMA-UHFFFAOYSA-N	239.658	2.106	0	1	BEAF	
Cc1cc(C)c2[nH]c(CC3OCCO3)nc2c1	586908364	NWEGGJDLVVWSRZ-UHFFFAOYSA-N	232.283	2.095	0	1	BEAF	
C=C(NC(C)=O)c1nc2cc(C)cc(F)c2[nH]1	587203267	KGPBQJHKZMIZBI-UHFFFAOYSA-N	233.246	2.117	0	1	BEAF	
O=C1NCc2cc(-c3ccnc4[nH]ccc34)ccc21	1240412944	IZEPDQQXBMZMLW-UHFFFAOYSA-N	249.273	2.473	0	1	BEAF	
N=C(N)Nc1cc2c(s1)CCCCC2	1857537612	MTUCTLHCUUYWDV-UHFFFAOYSA-N	209.318	2.322	0	1	BEAF	
CCOc1cc(-c2cccnc2)ccc1C(N)=O	1857618496	NYMKHVBDBZQPAQ-UHFFFAOYSA-N	242.278	2.246	0	1	BEAF	
CCN(CC)C[C@@H]1C[N@]1Cc1ccccc1	1857622701	ROCOLALRGOGREI-ZBFHGGJFSA-N	218.344	2.213	0	1	BEAF	
CO[C@@H](C)c1ccc([C@H]2CCC(=O)O2)o1	2356544725	AJLZGQWGVBRJHY-OIBJUYFYSA-N	210.229	2.365	0	1	BEAF	
O=c1ccc(CCCc2ccccc2)cn1O	299835148	KOXNWVZMZQHACE-UHFFFAOYSA-N	229.279	2.261	0	1	BEAF	
COc1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1	586918010	ZRUXGRSTYYNGDZ-QUBYGPBYSA-N	204.229	2.031	0	1	BEAF	
CC1(C)C(O)=C(O)N[C@@H]1Cc1ccc(O)cc1	2356854332	RNRPPZYXOJFWQP-SNVBAGLBSA-N	235.283	2.218	0	1	BEAF	
O[C@](c1cncnc1)(C1CCCC1)C1CC1	28768754	VRSPSLQTXNZHSM-CYBMUJFWSA-N	218.300	2.264	0	1	BEAF	
C[C@H]1OCC[C@]12S[C@@H]1CCO[C@@]1(C)S2	31290680	LGPJANFPSFABDB-DOLQZWNJSA-N	232.370	2.477	0	1	BEAF	endogenous,in-man
C[C@H](O)Cc1nsc(Nc2ccccc2)n1	82052326	MSLITZQLYDTJCM-QMMMGPOBSA-N	235.312	2.205	0	1	BEAF	
N=C(N)c1ccc2nc(C3=CCCC3)[nH]c2c1	586883765	LJQCSHAOOWEKTI-UHFFFAOYSA-N	226.283	2.414	0	1	BEAF	
C[C@H](Cc1nc2ccc(F)cc2[nH]1)N(C)C	587191510	MEDWLDDFMOMZFV-MRVPVSSYSA-N	221.279	2.195	0	1	BEAF	
O=C(O)CCc1cc2c3c(cccc3n1)CC2	587215607	RAPLBJPIVBWVPT-UHFFFAOYSA-N	227.263	2.351	0	1	BEAF	
Oc1nc(O)c2cc(C3CCCC3)cnc2n1	587562319	WLTGCKSTSIYKIH-UHFFFAOYSA-N	231.255	2.094	0	1	BEAF	
CCCCCc1cnc2c(N)nccn12	1857599676	IMGGAWOAMDINRK-UHFFFAOYSA-N	204.277	2.044	0	1	BEAF	
CC1=CCC[C@@]2(C)[C@H]([C@@H]3CCOC3)OC(=O)[C@H]12	2356458382	MGOHNNAUIAYTFA-OWTLIXCDSA-N	236.311	2.311	0	1	BEAF	
CCCC(=O)[C@@H]1CO[C@@]2(C)OC[C@H]1[C@H]2C	2356742131	VFZKLWDDCYFTST-DTHBNOIPSA-N	212.289	2.001	0	1	BEAF	
Clc1cc(OC[C@@H]2CCN2)cnc1Cl	21985	CUMDMICZFUURRT-LURJTMIESA-N	233.098	2.129	0	1	BEAF	
FC(F)(F)c1ccccc1CNC1=NCCO1	103193642	DVBUXFMCFNEQDI-UHFFFAOYSA-N	244.216	2.181	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](C(=O)O)[C@H](C)CC	2356876594	ZMDCPOPRSSKMMN-MWLCHTKSSA-N	239.315	2.124	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2cncnc2[nH]1	586911004	JSMDAPAXUMMERH-WCBMZHEXSA-N	232.287	2.026	0	1	BEAF	
N=c1[nH]ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587966363	DGFLRMGLMOHMKO-DJLDLDEBSA-N	226.283	2.050	0	1	BEAF	
CNc1nc2cc(C)ccc2n2nccc12	1857763606	DFXHENAFKBKZSM-UHFFFAOYSA-N	212.256	2.233	0	1	BEAF	
CCCCN1CC(C)(C)CN=C1CN=O	169726196	ZAXMKMPJNCJNOB-UHFFFAOYSA-N	211.309	2.293	0	1	BEAF	
CC1(C)OCCN2C(=O)O[C@@]3(C)CC[C@H]1[C@@]23C	4126740	ZWWCSLNKKSSOED-JIMOISOXSA-N	239.315	2.175	0	1	BEAF	
COc1cccc2c1CC[C@H](N(C)C)C2	13759791	PBACHGGJZAASIQ-NSHDSACASA-N	205.301	2.114	0	1	BEAF	
Clc1nccnc1C1=C[C@H]2CC[C@H](C1)N2	101237596	LXLWXAOTFOBSTC-RKDXNWHRSA-N	221.691	2.038	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cc(F)cnc2[nH]1	587258026	ULFOYXMOZJSJID-MRVPVSSYSA-N	222.267	2.143	0	1	BEAF	
CCCNC1Cc2cc(OC)c(OC)cc2C1	13471373	VMLZHSSDQKGNHE-UHFFFAOYSA-N	235.327	2.171	0	1	BEAF	
Clc1ncc(C2=C[C@H]3CC[C@@H](C2)N3)cn1	13519578	GZGYAPMRQQPECW-ZJUUUORDSA-N	221.691	2.038	0	1	BEAF	
FC(F)(F)[C@@H]1C[C@H]2SC=C[C@@H]2CN1	29039129	GREAODPVGMEGMN-QYNIQEEDSA-N	209.236	2.156	0	1	BEAF	
O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)O2	103231406	AKCSUCBGJMJHAI-WDNDVIMCSA-N	246.306	2.482	0	1	BEAF	
CC(=N)NC12C3[C@@H]4CC[C@H]1[C@@H]4[C@H]1[C@H]3CC[C@H]12	169354228	MXFBUHQTRDNAGP-RRMPHPIDSA-N	216.328	2.254	0	1	BEAF	
Cc1cnc2[nH]c(-c3cccc(CO)c3)nc2c1	586894809	DMDAQRNGYVDTDV-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
COc1ccc2nc(C(C)(C)Cl)[nH]c2n1	587007943	IZJBRZBUOUOMRE-UHFFFAOYSA-N	225.679	2.440	0	1	BEAF	
CC1=CCC[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12	2356328645	YGAZFGCBVZLCRF-SWLSCSKDSA-N	246.306	2.482	0	1	BEAF	
CC1=C(C=C[C@H](C)O)C(C)(C)C[C@@H](O)C1	2356616898	JUFKQNCQDFHWFD-QWRGUYRKSA-N	210.317	2.421	0	1	BEAF	
O=c1cc(Cn2ccnc2)oc2ccccc12	17841	PYYAMCXYNZXUHX-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	
CN1CCC[C@H]1COc1cncc(Cl)c1	3805144	OHBKJELOLUDRFU-JTQLQIEISA-N	226.707	2.208	0	1	BEAF	
CCOc1nsnc1C1=CC[C@H](C)N(C)C1	26287489	QVWFMJQZDNOHFC-QMMMGPOBSA-N	239.344	2.044	0	1	BEAF	
COC(=O)C=C[C@H](CCC(C)=O)C(C)C	2356448588	IGQHLPGHWRBREA-NSHDSACASA-N	212.289	2.357	0	1	BEAF	
C[C@@H](O)[C@@H](C)OC(=O)C=Cc1ccccc1	2356557777	BRGBDGARGSNVOD-GHMZBOCLSA-N	220.268	2.012	0	1	BEAF	
O=C1CCC[C@@H]2[C@@H]3CCCN4CCCC(=CN12)[C@H]34	13431903	QIFZCGKECLUFGM-GZBFAFLISA-N	246.354	2.139	0	1	BEAF	biogenic
C[C@@H](O)/C=C/[C@@]1(C)C=CCC(C)(C)C1=O	196330821	MGSBKWPNOWBJCU-HPAUXDNMSA-N	208.301	2.485	0	1	BEAF	
CC1=Cc2nc3nc(O)nc(O)c3cc2[C@@H](C)C1	587561371	HBERPTZBVBLJKW-ZETCQYMHSA-N	243.266	2.347	0	1	BEAF	
CCNC(=O)CCc1nc2cc(C)c(F)cc2[nH]1	587229657	ALOJPBKESJTYLO-UHFFFAOYSA-N	249.289	2.079	0	1	BEAF	
NC(=S)c1ccnc(Cc2cccc(F)c2)c1	1857771966	VLVZGBZUMNIPEF-UHFFFAOYSA-N	246.310	2.446	0	1	BEAF	
CCC(=O)Nc1ncc2c(ccc3[nH]ccc32)n1	1772651156	VNOYQGMKQSJXNB-UHFFFAOYSA-N	240.266	2.460	0	1	BEAF	
Cc1ccc(-n2c(N)nc3ccc(O)nc32)cc1	118271149	CTEHMLRERUEVBU-UHFFFAOYSA-N	240.266	2.017	0	1	BEAF	
CC1(C)C[C@]23[C@H]4COC(=O)[C@@H]2CC[C@H]1[C@@H]3CC4=O	14684556	BBIDMUQZCCGABN-DMZJWBPISA-N	248.322	2.191	0	1	BEAF	
CC(C)CCC[C@@H](C)COS(=O)(=O)O	15119956	LICTUMJMBMBMQH-SECBINFHSA-N	224.322	2.268	0	1	BEAF	in-vitro
CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12	26376088	WYHZNSRQYYJYTK-KBPBESRZSA-N	233.311	2.137	0	1	BEAF	
CN(C)CCc1c[nH]c2cc3c(cc12)OCO3	28771332	QHEIGHVZMWJQHB-UHFFFAOYSA-N	232.283	2.001	0	1	BEAF	
COc1cc2c(cc1OC)CC(NC(C)C)C2	29226898	XRRBRILUCDCMQJ-UHFFFAOYSA-N	235.327	2.169	0	1	BEAF	
CC[C@]1(C)CC(=O)N(Nc2ccccc2)C1=O	40379112	KVSJSGQQZAWIOJ-CYBMUJFWSA-N	232.283	2.189	0	1	BEAF	
c1cncc(-c2ccc(Cn3ccnc3)cn2)c1	84618069	AILVDOWAXGVJGR-UHFFFAOYSA-N	236.278	2.388	0	1	BEAF	
COc1cc2nc(C[C@H](C)N(C)C)[nH]c2cc1C	587190243	GRBPMTWNMGHIHA-JTQLQIEISA-N	247.342	2.373	0	1	BEAF	
C[C@@H]1O[C@H](C)C2(C)OC1(C)[C@H](C)O[C@@H]2C	2356354198	HBDIROQUYXUXPI-NRHVMQQASA-N	214.305	2.135	0	1	BEAF	
CC1(C)CCC[C@@]2(C)[C@@H]3[C@H]4[C@@H](O)[C@@]12[C@H](O)[C@@]34C	2356465016	XFVBOMZXKSHUFI-WBDGJRKNSA-N	236.355	2.191	0	1	BEAF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@@]2(C)CC[C@@H]1O	2356590464	NXIVBEINPTVKFF-BHYNMZESSA-N	248.278	2.355	0	1	BEAF	
C[C@@H](CN(C)C)OC(=O)c1cc2ccccc2[nH]1	3592427	BHWQOCDULQULII-JTQLQIEISA-N	246.310	2.275	0	1	BEAF	
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O	34239414	YTPJSSUCMUKHHN-JXSGWAFGSA-N	210.317	2.277	0	1	BEAF	biogenic,in-vitro
C[C@@H]1CO[C@]2(C)Oc3cc(O)cc(O)c3C[C@H]12	34584103	JRVROSQSWLPQMV-XBURVNOZSA-N	236.267	2.031	0	1	BEAF	
CN1C(=O)CC[C@H]2c3ccccc3CC[C@H]21	40640502	GREXNIICGIQJBG-QWHCGFSZSA-N	215.296	2.337	0	1	BEAF	
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@H]3O)[C@H](O)[C@H]21	2356380479	HYHPDTCVOHRVCH-DSDMKHSGSA-N	224.344	2.191	0	1	BEAF	
COc1ccc(C2=NO[C@@H]([C@H]3CS3)C2)cc1	13491389	OIECLCCPLDUTRF-VXGBXAGGSA-N	235.308	2.304	0	1	BEAF	
Cc1ccn2c(CSCCCO)cnc2c1	26724134	WVCSZMWHMOSTNS-UHFFFAOYSA-N	236.340	2.258	0	1	BEAF	
CC[C@@]12CCN(C)C[C@@H]1Oc1c(O)cccc12	45367290	PXMBJVPQIBOFTL-JSGCOSHPSA-N	233.311	2.137	0	1	BEAF	
c1cc2cc3c(cc2cn1)[C@@H]1CNC[C@@H]3C1	101031879	BLDJOJAEPAFBIC-RYUDHWBXSA-N	210.280	2.409	0	1	BEAF	
Cc1cccc(OCCCN[C@H](C)CO)c1C	143108608	JVKWYIOKIHSFDG-GFCCVEGCSA-N	237.343	2.043	0	1	BEAF	
CC(C)[C@@H]1CC[C@@]2(C)O[C@H](C(C)(C)O)[C@@H]1O2	238751098	BBNPKLPFKBZHKS-SRRSOLGSSA-N	228.332	2.324	0	1	BEAF	
CC[C@@H](C)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C	238788892	ILDJSXPOMKNCOL-KISLEEAJSA-N	226.316	2.147	0	1	BEAF	
C[C@@H](O)Cc1nc2cc(Cl)nc(Cl)c2[nH]1	586890438	JJMYHHQLMPPHHM-SCSAIBSYSA-N	246.097	2.188	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cccc(O)c2[nH]1	587258456	CWLURAYTNXPVQN-SNVBAGLBSA-N	219.288	2.314	0	1	BEAF	
C[C@@H]1SC(c2c[nH]c3ccccc23)=N[C@H]1CO	1857648013	VBGATYYHXWZKQO-UFBFGSQYSA-N	246.335	2.411	0	1	BEAF	
O=c1cccc2n1[C@H]1C[C@H]2CN2CCCC[C@@H]2C1	2356375677	ICFWMXKHGNCJTK-XQQFMLRXSA-N	244.338	2.135	0	1	BEAF	
COc1ccc(CCc2nccn2C)cc1OC	13216939	YONJQPJIEATLSF-UHFFFAOYSA-N	246.310	2.223	0	1	BEAF	
Oc1c(-c2ccc(F)cc2)nc2cnccn12	27728714	UYMZVJYNEVAGKP-UHFFFAOYSA-N	229.214	2.241	0	1	BEAF	
CN1C(=O)CC[C@H]2c3ccccc3CC[C@@H]21	40640505	GREXNIICGIQJBG-STQMWFEESA-N	215.296	2.337	0	1	BEAF	
Cc1cc2c(Cl)c(O)cc(O)c2c(=O)o1	85548323	FHAACNVDOBEPBC-UHFFFAOYSA-N	226.615	2.166	0	1	BEAF	
CN1C[C@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1C2	100649817	JJGGJOXCHDPVTJ-MRVWCRGKSA-N	245.322	2.326	0	1	BEAF	
COc1ccc(C2=C[C@@H]3CNC[C@@H](C2)C3)cn1	101576915	PMMKTOLCURGBKI-GHMZBOCLSA-N	230.311	2.103	0	1	BEAF	
Nc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1	299825498	KYQBHPGFDPFJAY-UHFFFAOYSA-N	238.246	2.096	0	1	BEAF	
CCO[C@H]1CC[C@H]2[C@@H]1OCCN2CC1CCC1	299842500	HHWSDTAIZYKYFN-IHRRRGAJSA-N	239.359	2.055	0	1	BEAF	
N[C@@H](c1nc2ccc(Cl)nc2[nH]1)C1CC1	587256073	XULCMSXCOMCIJX-MRVPVSSYSA-N	222.679	2.021	0	1	BEAF	
CCCc1ccc2c3c1CCN3CCNC2	1911574440	SWJXBNJIPGXWKM-UHFFFAOYSA-N	216.328	2.105	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@]1(CO)CC2	2356678088	RLEICNWFZKCGKI-ZOBORPQBSA-N	224.344	2.480	0	1	BEAF	
C[C@H](O)CCCC=CC[C@@H]1OC(=O)C[C@@H]1C	2356776476	SZYCBJGUAAOPDY-SRVKXCTJSA-N	226.316	2.435	0	1	BEAF	
c1nc(COC[C@H]2C[C@H]3CC[C@@H]2C3)c[nH]1	26639775	XKIJLFDRWKVEML-HBNTYKKESA-N	206.289	2.363	0	1	BEAF	
NC[C@H](O)c1ccc(O)c(C2CCCCC2)c1	27851794	PVKHKBIWVDQTOU-AWEZNQCLSA-N	235.327	2.432	0	1	BEAF	
O[C@H]1CCC2=C(C1)C[C@H](N1CCCC1)C2	169343107	XCENWEGOKMTCKG-OLZOCXBDSA-N	207.317	2.086	0	1	BEAF	
C[C@@H]1C[C@@H]1[C@]1(C)NCCc2c(C(=O)O)cccc21	963128447	AGJNYGRLDVYKHG-ZDBHGNHJSA-N	245.322	2.402	0	1	BEAF	
CCN(CC)C(=O)C=C(C)C(F)(F)F	2356310778	LMOUYGLJWFMUGA-UHFFFAOYSA-N	209.211	2.363	0	1	BEAF	
CC[C@H](C)C(=O)C[C@H](COC=O)[C@@H](C)C(C)=O	2356760419	IXVSTZQPZCHOCI-JBLDHEPKSA-N	242.315	2.006	0	1	BEAF	
Cc1ccc(C)c2c1N[C]1C(=C2N)CCN1C	2356864128	AUUFLLJTRDSGET-UHFFFAOYSA-N	228.319	2.224	0	1	BEAF	
NC(=O)c1cccc(-c2cccc3nccn23)c1	61925830	FPGOFIBFQYHYLJ-UHFFFAOYSA-N	237.262	2.100	0	3	BEAF	
COc1ccc2sc3c(c2c1)OCCNC3=O	20501	VZNXXOJRCJHUMN-UHFFFAOYSA-N	249.291	2.032	0	1	BEAF	
COc1cc2c(cc1OC)-c1oncc1CC2	1556344	XLJYSINRWKQDGR-UHFFFAOYSA-N	231.251	2.457	0	1	BEAF	
CN1c2cccnc2N(C)c2nc(C=O)ccc21	28100688	QIVKXRMCSPBQPJ-UHFFFAOYSA-N	240.266	2.138	0	1	BEAF	
CCCCCc1cccc(N2CCNCC2)n1	28244441	DXBNUYWPOGAZRC-UHFFFAOYSA-N	233.359	2.224	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3[C@@H]4C[C@H]2[C@H]2[C@@H]4C[C@H]3[C@]12c1ccccc1	169340046	OPWWFTVBORMGFH-HZVXXWRJSA-N	237.346	2.413	0	1	BEAF	
Cc1ccnc2c1CCN[C@@H]2c1cccc(O)c1	963068419	KWNSHZBSDWIOMM-CQSZACIVSA-N	240.306	2.331	0	1	BEAF	
Cc1cc(O)ccc1-c1cncc(C(N)=S)c1	1857597465	YPFSRSGPABZLTN-UHFFFAOYSA-N	244.319	2.397	0	1	BEAF	
Cc1cc(O)c2c(c1Cl)C(C)(C)O[C@@H](O)C2	2356323749	NBSARYVOSBQHCS-SECBINFHSA-N	242.702	2.480	0	1	BEAF	
COc1cccc2nc3c(c(N)c12)CCCO3	27410161	ZWEQTMLHBVSDBQ-UHFFFAOYSA-N	230.267	2.151	0	1	BEAF	
C[C@]12CC[C@H](O)C[C@]1(O)CC=C1CC[C@@H]12	27559829	NAWHGWXAZSMUSA-WUHRBBMRSA-N	208.301	2.009	0	1	BEAF	
Cc1cc2c(c(=O)o1)C=C1CCC[C@@H]1O2	28820365	MJWRPMOALWCEHA-JTQLQIEISA-N	204.225	2.277	0	1	BEAF	
CCCCC/C=C\COC(=O)[C@@H](O)CC	95578587	YABUMRNWEHXZCO-IQQGHNRFSA-N	214.305	2.437	0	1	BEAF	
Fc1cncc(C2=C[C@H]3CNC[C@H](C2)C3)c1	103070733	ZLLCEWCZDFPICU-UWVGGRQHSA-N	218.275	2.234	0	1	BEAF	
COc1ccccc1-c1cc(=O)cco1	196475856	STDKXTOFNFMBGW-UHFFFAOYSA-N	202.209	2.315	0	1	BEAF	
C[S@](=O)C[C@H](O)c1cc2ccccc2s1	198407567	QXDDHIXQGOUEKD-VFZGTOFNSA-N	240.349	2.313	0	1	BEAF	
COc1cncc2nc([C@@H](O)CC(C)C)[nH]c12	586901584	SPWYCDWXHWQSJJ-VIFPVBQESA-N	235.287	2.046	0	1	BEAF	
CC(C)[C@H](N)c1nc2cc3cn[nH]c3cc2[nH]1	587259559	VRJYGHHJBRMEIF-NSHDSACASA-N	229.287	2.095	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2cnnc(O)c2[nH]1	587967708	RBEKGXOQMMYLKV-HTQZYQBOSA-N	230.271	2.128	0	1	BEAF	
Cc1ccc(-c2ccnc(C(=O)O)n2)cc1F	1772584199	XBUSOYIWFYFCCN-UHFFFAOYSA-N	232.214	2.289	0	1	BEAF	
CCCc1cccc2c1CC[C@@H]1CNCCN21	1772611165	GJVPUHJMJVJTOE-CYBMUJFWSA-N	230.355	2.364	0	1	BEAF	
CCCOC(=O)C=Cc1ccc(O)c(OC)c1	2356709302	XTSFEXUEVQUSQE-UHFFFAOYSA-N	236.267	2.367	0	1	BEAF	
COc1cc2c(cc1O)[C](C)N(C)C=C2	2356865488	AUGFQQQVXIFVFR-UHFFFAOYSA-N	204.249	2.217	0	1	BEAF	
CC(C)[C@H]1N=C(S)N(c2ccccc2)N1	329471	LEPCYFGTQDOPKC-JTQLQIEISA-N	221.329	2.279	0	1	BEAF	
Cc1nn(C)c2c(C)c3c(cc12)c(C)nn3C	26148640	MWLVLFZSMMFGPJ-UHFFFAOYSA-N	228.299	2.385	0	1	BEAF	
O=C(Cc1ccncc1)OC1=C[C@H]2CC[C@@H]1C2	26822372	PFEGXRRLJGZVRH-NWDGAFQWSA-N	229.279	2.481	0	1	BEAF	
Cc1cc(OCC2=NCCO2)ccc1Cl	40380121	BSFRBDSIZRGQJQ-UHFFFAOYSA-N	225.675	2.456	0	1	BEAF	
CCC/C=C/CCCOC(=O)[C@H](O)CC	95580220	IWBYQFGEUBGPRO-XUIVZRPNSA-N	214.305	2.437	0	1	BEAF	
C=C1C(c2ccccc2)=[N+](O)C2=C(CCC2)N1O	169689961	RFUXEGCYXXEMTR-UHFFFAOYSA-N	243.286	2.491	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21	238755173	BXBCLQRTBGRRDB-WIHQQPEOSA-N	248.322	2.356	0	1	BEAF	
CC(=O)[C@@H](O)Cc1ccc2cc(O)ccc2c1	299853787	QBALWNKUKFNSQF-AWEZNQCLSA-N	230.263	2.038	0	1	BEAF	
CS/C=C/C(=O)OC[C@H](O)c1ccccc1	473090852	PWKCZCDJWGKWSE-AEZGRPFRSA-N	238.308	2.140	0	1	BEAF	
CC(C)=C/C=C\c1ccc2c(O)nc(O)nc2n1	587561462	QNZOXZUFBMVIBM-HYXAFXHYSA-N	243.266	2.415	0	1	BEAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H](C)C1	587561561	JVAKXJGBVAHIDV-BQBZGAKWSA-N	245.282	2.122	0	1	BEAF	
C=CC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)O	2356697388	GZTJZQTVWWHUNH-ZJUUUORDSA-N	208.257	2.189	0	1	BEAF	
COc1cccc2c1N[C@H](C(=O)O)[C@H]1CCC[C@@H]21	1911582961	BGTVMDCLIVIRLC-FWDPORAESA-N	247.294	2.458	0	1	BEAF	
COc1cccc(-c2nnc3ccc(C)nn23)c1	82060409	CMAVDIIPPCPXOU-UHFFFAOYSA-N	240.266	2.108	0	1	BEAF	
CC1=C[C@@H]2[C@@H](O)[C@H]3OC(=O)C=C3C(C)(C)[C@@H]2CC1	238741372	QPSXGPKMLOFJDQ-PJQZNRQZSA-N	248.322	2.211	0	1	BEAF	
CN(C)CCCC[S@](=O)c1ccccc1	96941616	JDERSRAYRIVHQN-OAHLLOKOSA-N	225.357	2.136	0	1	BEAF	
CC(C)(C)Nc1c(C2CC2)nc2[nH]cnn12	96142675	KAQJWOCWSCGFKX-UHFFFAOYSA-N	219.292	2.145	0	1	BEAF	
OCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586894756	TZNWSNDSAPFXEI-UHFFFAOYSA-N	248.179	2.256	0	1	BEAF	
CO[C@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402169	VMJGUJWNNVMVFE-YMTOWFKASA-N	249.310	2.336	0	1	BEAF	
COC(=O)Cc1c(C)nc2cccc3c2c1CC3	587212991	FBSDAOOLBXIUTI-UHFFFAOYSA-N	241.290	2.357	0	1	BEAF	
COC(=O)c1nc2ccccc2cc1OC	14508053	ZDIVCPODDCJMDM-UHFFFAOYSA-N	217.224	2.030	0	1	BEAF	
Cc1cnc2c(c1)CCC[C@H]2C1=NCCCN1	169314314	GHBLZZBVLSRRRF-GFCCVEGCSA-N	229.327	2.202	0	1	BEAF	
Cc1cc2c(cc1C)CC(C[C@@H]1CN=CN1)C2	13862123	MOZAMAQLWQBIOW-OAHLLOKOSA-N	228.339	2.408	0	1	BEAF	
CCCOc1nsnc1C1=CCCN(C)C1	1548132	VGRPVZDIAOGCMM-UHFFFAOYSA-N	239.344	2.046	0	1	BEAF	
NC(=O)N(O)[C@@H]1COc2ccc3ccccc3c21	13760605	VXAMNSXEWXFJSU-SNVBAGLBSA-N	244.250	2.043	0	1	BEAF	
O=C(NN1CCc2ccccc21)c1ccccc1	27978932	XXEHRLVGIRTYPZ-UHFFFAOYSA-N	238.290	2.394	0	1	BEAF	
CC(=O)O[C@H]1OC=C(C)[C@@H]2CC[C@H](C)[C@H]12	34543884	UVHMHLNMYIOYOX-ZZKLTDFHSA-N	210.273	2.472	0	1	BEAF	
Nc1cc(N)cc(NC(=O)Cc2ccccc2)c1	36476107	WRMMLVFVSZFYPK-UHFFFAOYSA-N	241.294	2.032	0	1	BEAF	
OC[C@@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40915517	BOZDQFOSBVOGEB-ZDUSSCGKSA-N	231.295	2.051	0	1	BEAF	
[CH2-]c1cccc2[n+]1C[C@@H]1C[C@H]2CN2CCCC[C@H]12	85487415	XYNSPFVRYARHDF-SOUVJXGZSA-N	242.366	2.128	0	1	BEAF	biogenic,in-vitro
CCN[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@H]35	195463079	PICQZWRBGKFMON-BGIYKNGQSA-N	203.329	2.132	0	1	BEAF	
CC(=O)[C@@]12C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H]1OC2=O	207046617	ZVAYEZANAWWTBN-XTICLGABSA-N	236.311	2.333	0	1	BEAF	
Oc1c(F)cc(Nc2ncccn2)cc1F	1213370847	OABJCFLMJDWXAQ-UHFFFAOYSA-N	223.182	2.204	0	1	BEAF	
CCCNc1nc2ccccc2n2c(C)nnc12	6786231	DQBDQPCTMUZWAC-UHFFFAOYSA-N	241.298	2.408	0	3	BEAF	
COc1c(Cl)cnn(C2CCCCC2)c1=O	45350573	VIKLUJNXSYUQBT-UHFFFAOYSA-N	242.706	2.411	0	1	BEAF	
CCO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73331814	WPCXNALFBKKRJT-XQQFMLRXSA-N	224.300	2.407	0	1	BEAF	
CN1[C@H]2C=C(c3cccnc3)C[C@H]1CC2	100058955	OZAJXVSFXYHSBL-CHWSQXEVSA-N	200.285	2.332	0	1	BEAF	
CCOC(=O)c1sc(C(C)(C)C)nc1O	169342577	OIWDWVGFAOZUBS-UHFFFAOYSA-N	229.301	2.323	0	1	BEAF	
BrC1=C[C@H](c2ccccc2)ON1	231232428	SIEKBFFFBICNCI-MRVPVSSYSA-N	226.073	2.499	0	1	BEAF	
CC[C@H](O)c1nc2cc(OC)c(C)cc2[nH]1	586900861	NSZUXAFAVRTPIW-JTQLQIEISA-N	220.272	2.323	0	1	BEAF	
Oc1cc(O)cc(/C=C/C23CC(O)(C2)C3)c1	1772628347	CWLLUDXYCUOEOA-OWOJBTEDSA-N	218.252	2.026	0	1	BEAF	
CCC(=O)N[C@@H]1CCCc2cccc(OC)c2C1	13781249	ZUENSFNTIJQYRP-GFCCVEGCSA-N	247.338	2.469	0	1	BEAF	
CC1(C)CC=C[C@]2(C)C1=C[C@@H](O)[C@]2(C)O	95619540	SKBCVUCDJRKPAH-RTXFEEFZSA-N	208.301	2.031	0	1	BEAF	endogenous,in-man
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)C[C@H]1C2	100713381	CHWUTFJMLXHAEH-WFASDCNBSA-N	245.322	2.087	0	1	BEAF	
Cc1cc2ccc(=O)oc2cc1N1CC=CC1	102906049	ZCRABIJECFJSCC-UHFFFAOYSA-N	227.263	2.478	0	1	BEAF	
C[C@@H]1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1	150199495	MLYYYJSVHUVZHH-ZETCQYMHSA-N	239.278	2.139	0	1	BEAF	
COC1=CC(c2ccc[nH]2)=N/C1=C\NCC(C)C	238753154	AWCGYYLRJSJSBC-LCYFTJDESA-N	245.326	2.435	0	1	BEAF	
C[C@H]1CCO[C@H](c2nc3cnccc3[nH]2)C1	586916615	BHWOHVFETVKGHS-KWQFWETISA-N	217.272	2.446	0	1	BEAF	
CN(C)c1ncccc1-c1nc2ccncc2[nH]1	587195878	MNPFMSXPKBJHEO-UHFFFAOYSA-N	239.282	2.086	0	1	BEAF	
C[C@H]1CCc2nc3nc(O)nc(O)c3cc2[C@H]1C	587561858	MPFSKDZDVZVTMC-BQBZGAKWSA-N	245.282	2.122	0	1	BEAF	
Nc1c(Cl)cc([C@@H](N)N=O)cc1Cl	957586057	JBOSGQWNPORICM-ZETCQYMHSA-N	220.059	2.299	0	1	BEAF	
CN(C)c1ccccc1/C=C1\SC(=O)NC1=O	1857629034	QXLGDSAFZXPNCP-YFHOEESVSA-N	248.307	2.077	0	1	BEAF	
CNC(=S)N1C[C@@H](C)C(c2ccc(C)cc2)=N1	64510600	OZLHGBDIEOEQAN-SNVBAGLBSA-N	247.367	2.155	0	1	BEAF	
N[C@@H]1CCc2ccc3ccccc3c2CC1=O	72106815	YTLQZEOKBWHLDA-CQSZACIVSA-N	225.291	2.225	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2cnncc2[nH]1	586886428	BSTMFKBKNJEEMV-HQJQHLMTSA-N	202.261	2.257	0	1	BEAF	
CCOC(=O)[C@H]1CCc2nc(S)sc2C1	1772619295	MQEVHVHXZFPOMU-LURJTMIESA-N	243.353	2.100	0	1	BEAF	
CCCCN[C@H]1Cc2cccc3nc(O)n(c23)C1	13452358	NRLIHXRPOFGROM-NSHDSACASA-N	245.326	2.056	0	1	BEAF	
CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1	14587651	JUFKQNCQDFHWFD-XIJCSBCJSA-N	210.317	2.421	0	1	BEAF	biogenic,in-vitro
CC(C)C(=O)O[C@H](C)OC(=O)C(C)(C)C	28125937	YMGMOYXTLDWAIC-QMMMGPOBSA-N	216.277	2.121	0	1	BEAF	
C[C@@H](CC1CCCCC1)OC(=O)CN(C)C#N	28472033	CMHPXDDIIUHYPB-NSHDSACASA-N	238.331	2.301	0	1	BEAF	
O=C1NC2(CCCC2)[C@@H](COc2ccccc2)O1	95554520	HWLOOOYAZDFZEL-GFCCVEGCSA-N	247.294	2.487	0	1	BEAF	
COc1ccc(OC)c2c1[C@H]1CC[C@H]2[C@H](N)C1	100704346	LQLBCOIFBNVLGR-LPEHRKFASA-N	233.311	2.396	0	1	BEAF	
CCN(CC)CC1=CC(C)(C)N([O])C1(C)C	102224808	RSIQLTABMRERQV-UHFFFAOYSA-N	225.356	2.473	0	1	BEAF	
O=C1CC(=O)CC(COc2ccccc2)C1	102929898	YLQVBDACXWOTBU-UHFFFAOYSA-N	218.252	2.004	0	1	BEAF	
Clc1nccc2nc([C@@H]3CCOC3)[nH]c12	586911720	LQMICGBXWHKXDB-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
C[C@@H]1CNCc2cccc3c2N1CC3(C)C	1911586182	YQQYAFHYPOOXII-SNVBAGLBSA-N	216.328	2.276	0	1	BEAF	
CC1(C)N[C@@H]1c1cc(O)nc2ccccc12	2356718030	IVKJBOFMNLMFIA-GFCCVEGCSA-N	214.268	2.363	0	1	BEAF	
c1ccc(CO[C@@H]2CN3CCC2CC3)cc1	1649193	SDWIJLISTLYGIT-CQSZACIVSA-N	217.312	2.297	0	1	BEAF	
c1ccc2c(c1)C[C@H]([C@@H]1CN3CCC1CC3)O2	13740329	BFKVAWMWDMHLEZ-UKRRQHHQSA-N	229.323	2.332	0	1	BEAF	
COCc1cc2c(C)c(O)c3c(c2[nH]1)C(=O)CC3	15119206	STLGFWGQBLQFMY-UHFFFAOYSA-N	245.278	2.457	0	1	BEAF	
CCc1ccc(CCN2CCCC2)nc1	29131629	LTRFAPGENZNRNS-UHFFFAOYSA-N	204.317	2.282	0	1	BEAF	in-vivo
COc1cnc2cccc(OC)c2c1C(C)=O	238788682	FWKNYAVVGVSAHE-UHFFFAOYSA-N	231.251	2.455	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2ccc(Cl)nc2[nH]1	586886359	FWXHCHFZZGLESJ-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
Cc1c(F)ccc2nc([C@H](N)[C@H](C)F)[nH]c12	587122351	DMVKXHCVEFEHSI-IMTBSYHQSA-N	225.242	2.368	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@H]1c1ccncc1	1857550425	TYEVXKLWGPHKHD-NSHDSACASA-N	231.299	2.387	0	1	BEAF	
O[C@@](c1cncnc1)(C1CCCC1)C1CC1	28768753	VRSPSLQTXNZHSM-ZDUSSCGKSA-N	218.300	2.264	0	1	BEAF	
COc1ccc(/C=C/[C@@H]2CC=CC(=O)N2)cc1	84708908	NKJJEOXUSOOXBM-ZCRIDZFUSA-N	229.279	2.153	0	1	BEAF	
COc1ccc2c(c1O)-c1nccc(C)c1[C@@H]2O	101320239	ORKSTLTYNKUVPU-CYBMUJFWSA-N	243.262	2.166	0	1	BEAF	
C[C@@]12C=C3C(=C[C@]4(C)CO[C@H]3O4)[C@@](C)(CC1)C2=O	238731682	GOZCXSFLGYPOEW-SPWCGHHHSA-N	246.306	2.374	0	1	BEAF	
CC(=O)Oc1c(C)cc2cccc(O)c2c1O	238770516	ZQMAYKOBQVTYTR-UHFFFAOYSA-N	232.235	2.485	0	1	BEAF	
C[C@@H](c1nc2cccnc2[nH]1)n1cc(Cl)cn1	587082065	JJLNCWRUUKQGNZ-ZETCQYMHSA-N	247.689	2.417	0	1	BEAF	
COc1nccc2nc([C@@H](N)C(C)(C)C)[nH]c12	587258478	DJJNMZDUBFJOSF-SECBINFHSA-N	234.303	2.012	0	1	BEAF	
CC=C[C@H](O)c1cc2ccccc2c(=O)o1	2356392491	DOFQFVGUGAGBMD-NSHDSACASA-N	216.236	2.403	0	1	BEAF	
COCC=Cc1cc2c(cc1OC)OCO2	2356414211	QZYOCLVDEHOOLT-UHFFFAOYSA-N	222.240	2.084	0	1	BEAF	
CC1(C)C=C2C=C(CO)C3(CC3)[C@@](C)(O)[C@@H]2C1	14516050	YEDYYAKSTVQMBN-OCCSQVGLSA-N	234.339	2.422	0	1	BEAF	endogenous,in-man
c1ccc([C@H]2OC[C@H]3OCCC[C@H]3O2)cc1	28886045	RWAOABYFTHPWDP-UPJWGTAASA-N	220.268	2.280	0	1	BEAF	
COc1cc(CO)c(O)c(OC)c1C(C)C	35049671	HRCWOXUPPIISQE-UHFFFAOYSA-N	226.272	2.025	0	1	BEAF	
C/C=C(\C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C	169643736	FCTVAZHNKONSMQ-YKAJXJTPSA-N	210.273	2.109	0	1	BEAF	
O=C1C[C@@H](c2cccc3cc(F)ccc23)C(=O)N1	1772617189	ZJRKLVOTGIYLNX-LBPRGKRZSA-N	243.237	2.109	0	1	BEAF	
NC(=O)c1c(F)ccc(OC2CCCC2)c1F	1772644363	MPCRYAVAMFASRF-UHFFFAOYSA-N	241.237	2.385	0	1	BEAF	
Oc1cc(O)nc(/C=C/c2ccco2)c1	1857648797	ULUCCLFIZPVNAX-ONEGZZNKSA-N	203.197	2.256	0	1	BEAF	
C[C@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1C=C1C=CC(=O)O1	2356665206	YCZBPXQBANGRGF-OJAKKHQRSA-N	230.263	2.129	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)O[C@H]1[C@@H](O)C(C)(C)O2	2356670537	RMSQWELHAFWDQP-UZWSLXQKSA-N	228.332	2.324	0	1	BEAF	
CC(=O)NC1Cc2cccc3cccc(c23)C1	21623	NSODBKSYAOTJPJ-UHFFFAOYSA-N	225.291	2.443	0	1	BEAF	in-vivo
CC(C)=CCOc1cc(O)cc2c1C(=O)OC2	13328571	AUTFGZZXDKYHLC-UHFFFAOYSA-N	234.251	2.408	0	1	BEAF	biogenic
CC(=O)NCC[C@@H]1CCc2cc3c(cc21)OCC3	13491265	CMAHAUDQVSPPTI-NSHDSACASA-N	245.322	2.178	0	1	BEAF	
Cc1cc2nc3n(c2cc1C)C(=O)CC3	49054772	STFLQOZNCYZSLT-UHFFFAOYSA-N	200.241	2.240	0	1	BEAF	
NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1c1ccccc1	105132032	BKESXHFXVXCRRP-NDBYEHHHSA-N	213.280	2.078	0	1	BEAF	
O=NCc1c(Br)ccc2c1OCO2	169694432	XSBKDHVZNIADMC-UHFFFAOYSA-N	244.044	2.444	0	1	BEAF	
COc1cc2c(cc1OC)[C@H]1NCCC[C@@H]1C2	299831711	QNEFWYSQFKTFTK-OTYXRUKQSA-N	233.311	2.301	0	1	BEAF	
Cc1cnc2[nH]c([C@H](N)c3ccsc3)nc2c1	587028494	YLTAHRQOFPFNIR-SNVBAGLBSA-N	244.323	2.376	0	1	BEAF	
CCOP(=O)(OCC)[C@H]1C[N@]1C(C)C	1857622865	SBGCVMMWLIQWAK-VHSXEESVSA-N	221.237	2.303	0	1	BEAF	
COC(=O)C1(SC)[C@H]2CC[C@@H]3[C@@H]2CC[C@@H]31	102942053	ORNIXINUVFVRML-OGSZZHRCSA-N	226.341	2.327	0	1	BEAF	
COc1cccc2c1CC[C@H]1OC(=O)C(C)=C21	169328328	KRSBRELATMJUCO-GFCCVEGCSA-N	230.263	2.340	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2ccc(O)cc2[nH]1	586885729	CURKXTYSFKNKCG-LBPRGKRZSA-N	220.272	2.132	0	1	BEAF	
N=c1[nH]ccc2nc(-c3occ4c3CCC4)[nH]c12	586905340	LNSSSCAVFPHYEU-UHFFFAOYSA-N	240.266	2.119	0	1	BEAF	
CCOC(=O)CC(=O)Sc1ccccc1	1631788	OFMQEHDQJRUCNU-UHFFFAOYSA-N	224.281	2.259	0	1	BEAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@@H]2C	13460170	WWSWVMRYHCEPFK-FSPLSTOPSA-N	222.240	2.069	0	1	BEAF	biogenic
COc1c2ccc(=O)cc-2n(C)c2occc12	14588128	JUTRIMPZQCIOOF-UHFFFAOYSA-N	229.235	2.245	0	1	BEAF	biogenic,in-vitro
Cc1cc(C)nc(N2C(=O)CS[C@H]2C)c1	28713284	LAVYEQLHKOQYNC-VIFPVBQESA-N	222.313	2.124	0	1	BEAF	
Oc1ccc2ncn(-c3cccc(F)c3F)c2n1	118271845	AZQBPEYMUISKJZ-UHFFFAOYSA-N	247.204	2.404	0	1	BEAF	
NO[C@@H](c1ccccc1)c1ccc(O)cc1	1857542722	ZNANOMPRHWDBDU-ZDUSSCGKSA-N	215.252	2.372	0	1	BEAF	
CC(C)=CCn1c2c(ccc1=O)[C@@H](N)CCC2	13743326	OHJKDRWPJOVOAS-LBPRGKRZSA-N	232.327	2.151	0	1	BEAF	
Cc1cccc(C)c1O[C@H](C)C1=NCCCN1	27705110	KBBFVNAJTYAISE-GFCCVEGCSA-N	232.327	2.463	0	1	BEAF	
CO[C@@]12C=C[C@H](CC1)c1c(O)ccc(O)c12	103009443	XYSICFSWILOHCC-OQPBUACISA-N	218.252	2.387	0	1	BEAF	
CCCNC(=O)c1ccc(N2CCCC2)s1	117609669	GOAJGJXDLYCBLK-UHFFFAOYSA-N	238.356	2.488	0	1	BEAF	
O[C@H]1CCC2=C(C1)C[C@@H](N1CCCC1)C2	169343105	XCENWEGOKMTCKG-STQMWFEESA-N	207.317	2.086	0	1	BEAF	
C[C@H]1CCO[C@H](c2nc3ccnc(O)c3[nH]2)C1	586916934	IVZKVHZLUNQWGL-CBAPKCEASA-N	233.271	2.151	0	1	BEAF	
Cc1cc2nc([C@@H](N)[C@@H](C)F)[nH]c2cc1F	587122156	BROPTXVHFXRJQS-LDWIPMOCSA-N	225.242	2.368	0	1	BEAF	
CCC[C@H](C)OCN1C=CN(C)C1=CN=O	1857539504	GERDNJLHHIGKOA-JTQLQIEISA-N	225.292	2.433	0	1	BEAF	
CSC=CC(=O)N(C)C(=O)Cc1ccccc1	2356285129	OWYIACNBEZFCBT-UHFFFAOYSA-N	249.335	2.091	0	1	BEAF	
O=C(O)CCCc1ccc2c(c1)[C@@H](C(=O)O)CC2	1642167	JFQDKTOYLXCYTR-NSHDSACASA-N	248.278	2.208	0	1	BEAF	
C[n+]1ccc(Cc2ccccc2F)cc1	96142446	HGULTADPYDRXLM-UHFFFAOYSA-N	202.252	2.241	0	1	BEAF	
CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2	100492887	RUDPKFRFXHFGEX-CRRMYELQSA-N	227.735	2.310	0	1	BEAF	
CNc1nc2ccc(C)cc2n2nccc12	1857762916	KWHIRIPOAZJLMT-UHFFFAOYSA-N	212.256	2.233	0	1	BEAF	
CC[C@H](C)C(=O)C[C@H](COC=O)[C@H](C)C(C)=O	2356760418	IXVSTZQPZCHOCI-HOSYDEDBSA-N	242.315	2.006	0	1	BEAF	
CNc1cc(-c2cccc(N(C)C)c2)ncn1	61906234	TYQOAPBJEDQBAO-UHFFFAOYSA-N	228.299	2.251	0	3	BEAF	
C[C@]1(CCc2ccccc2Cl)COC(N)=N1	117266541	LLSVHMCXUFTCAV-LBPRGKRZSA-N	238.718	2.376	0	1	BEAF	
CCCCCC[C@H]([C@@H](C)O)n1cnc(CN)c1	28217865	YSOLMNPLEMKSDU-DGCLKSJQSA-N	239.363	2.234	0	1	BEAF	
CCCC=CC=CC[C@@H](CC(=O)O)NC(C)=O	2356710386	BSATYPPYQRYOBE-LBPRGKRZSA-N	239.315	2.268	0	1	BEAF	
C=C(C(=O)OC)[C@H](OC(C)=O)c1ccc(C)cc1	34189726	KKQXKTNOMAZUTK-ZDUSSCGKSA-N	248.278	2.328	0	1	BEAF	
O[C@H]1CCCC[C@@H]1N1C=N[C@@H](c2ccccc2)C1	40646026	UOSZMHCGVBXKIX-ILXRZTDVSA-N	244.338	2.375	0	1	BEAF	
CC(=O)NCC[C@H]1CCc2ccc3ncoc3c21	96174395	UIXNWQVVFDFZFS-LLVKDONJSA-N	244.294	2.384	0	1	BEAF	
N=c1[nH]cc2nc(CC3CCCCCC3)nc-2[nH]1	587960498	JPVFYXPOFYVCGK-UHFFFAOYSA-N	245.330	2.230	0	1	BEAF	
Cc1ccc2nc(C(C)C)c(=O)[nH]c2c1	1651777	HINRNXVQSAJQDH-UHFFFAOYSA-N	202.257	2.355	0	1	BEAF	
Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)cn1	73222870	RHTFAESMBKOKAX-WCBMZHEXSA-N	206.676	2.253	0	1	BEAF	
Oc1cc(CN2CCCc3ccccc32)[nH]n1	95585641	LTYXEOHDDXAJPX-UHFFFAOYSA-N	229.283	2.068	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3[C@@H]4C[C@H]2[C@H]2[C@H]4C[C@H]3[C@]12c1ccccc1	169340048	OPWWFTVBORMGFH-YITICCSESA-N	237.346	2.413	0	1	BEAF	
CC1(C)C[C@H]2C(=O)[C@H]3C[C@@H]3[C@@](C)(O)CC[C@@H]21	238774314	CXOPZZWZWLKEBP-KKSJPVRNSA-N	222.328	2.399	0	1	BEAF	
Cc1nc(C)c(Cc2nc3cncnc3[nH]2)s1	587010814	CTOJHVHFSLQCTC-UHFFFAOYSA-N	245.311	2.017	0	1	BEAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C)c(C)c2[nH]1	587235108	LCVMAYYJYTXCGH-NXEZZACHSA-N	243.310	2.029	0	1	BEAF	
CC(C)[C@]1(O)c2ccc(O)cc2[C@H](C)C[C@H]1O	2356801403	QOORYKOAWRSQGV-FZQKWOKYSA-N	236.311	2.104	0	1	BEAF	
C[C@H]1C(=O)Oc2ccc(Cl)cc2C1=O	957601962	HROZCHOWFQDNGE-RXMQYKEDSA-N	210.616	2.078	0	1	BEAF	
N[C@@]1(Cc2ccccc2)C(=O)Nc2ccccc21	90661529	DEVRQGOGFHAWRK-OAHLLOKOSA-N	238.290	2.035	0	1	BEAF	
CN(C)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1	4637976	POFUCJDEJGFAAC-LBPRGKRZSA-N	242.322	2.399	0	1	BEAF	
CCOC(=O)[C@@H]1C(C)(C)C1(Cl)Cl	103186914	UKOZUPOBYDKZPF-RXMQYKEDSA-N	211.088	2.379	0	1	BEAF	
C[C@@H]1NC[C@@H](C(=O)O)c2c1[nH]c1ccccc21	2356477478	XPQOARAAVQVKOK-IONNQARKSA-N	230.267	2.000	0	1	BEAF	
CCCCOCN1C=CN(C)/C1=C/N=O	135876215	HXNYDAPJYULVFH-NTMALXAHSA-N	211.265	2.045	0	1	BEAF	
CN[C@H](C)C(=O)Nc1nsc2ccc(C)cc12	40407698	MVHKKCJVIRPWPW-MRVPVSSYSA-N	249.339	2.151	0	1	BEAF	
C/C(O)=C(/O)c1cn(C)c2cccc(O)c2c1=O	238789777	WSSVOELYOLACNP-GHXNOFRVSA-N	247.250	2.049	0	1	BEAF	
c1cc2c3c(cc(-c4nc[nH]n4)nc3c1)CC2	587212846	WALPGOLHMNSAOX-UHFFFAOYSA-N	222.251	2.119	0	1	BEAF	
NC[C@H](O)c1cccc2c1Cc1ccccc1-2	29333113	MJNJYFSROOMEID-HNNXBMFYSA-N	225.291	2.250	0	1	BEAF	
NC1=N[C@@H](c2ccco2)Nc2c(F)ccc(F)c21	13493544	CEFKRUHXJVFJLI-LBPRGKRZSA-N	249.220	2.387	0	1	BEAF	
O=c1ncn(-c2ccccc2)c2ccccc12	14684763	WWCBEUYREIMNON-UHFFFAOYSA-N	222.247	2.386	0	1	BEAF	
CO[C@@H]1CCCN1C(=O)/C=C/c1ccccc1	35086359	UJHOJFYNJYVNOZ-ATWMFIQVSA-N	231.295	2.295	0	1	BEAF	
COc1ccc2c(c1)CC[C@H]1[C@H]2CCC(=O)N1C	40466805	IEHRLIRLTIHPQO-KBPBESRZSA-N	245.322	2.346	0	1	BEAF	
c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2	95586246	BFTSQLRGEOKCJS-RYUDHWBXSA-N	246.379	2.448	0	1	BEAF	
C[C@H](N=O)c1cn2c3c(cccc13)C(=O)NCC2	169718384	TUBBIRIVBVCBIU-QMMMGPOBSA-N	243.266	2.212	0	1	BEAF	
COc1ccc2[nH]c(C)c([C@@H](N)N=O)c2c1	957950237	HMEDAFMCLGGJRP-NSHDSACASA-N	219.244	2.209	0	1	BEAF	
Clc1ccc2c3c1CCCN3CCNC2	1911577070	DKARIJISHPVSNU-UHFFFAOYSA-N	222.719	2.196	0	1	BEAF	
Sc1ncnc2c(Cc3ccccc3)ncn12	27108381	HSKPLUCPMNOYES-UHFFFAOYSA-N	242.307	2.004	0	1	BEAF	
O=C1C=C(CCc2ccccc2)OC(=O)C1	145083056	ISYHAWMVFSACRO-UHFFFAOYSA-N	216.236	2.019	0	1	BEAF	
Cc1nc(O)c2nc(-c3ccncc3)sc2n1	299859039	HHBMJVNMFHLTNF-UHFFFAOYSA-N	244.279	2.162	0	1	BEAF	
Cc1cnc2[nH]c(-c3c(N)cccc3O)nc2c1	587249177	CZPFRIFGCHAOSY-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
N[C@H](N=O)c1ccc2nc(CC3CC3)[nH]c2c1	587959426	NFVCDYNUJAEGEZ-GFCCVEGCSA-N	230.271	2.239	0	1	BEAF	
c1c[nH]c2nc(-c3occ4c3CCC4)nc-2n1	586904731	AEFKLSWRWYCWCP-UHFFFAOYSA-N	226.239	2.053	0	1	BEAF	
CCN1CCC(c2ccccc2)=C(C(=O)OC)C1	13782787	MVGKVQYNQPRWCV-UHFFFAOYSA-N	245.322	2.339	0	1	BEAF	
C[C@@H](O)Cc1nc2ccc(C(C)(C)C)nc2[nH]1	586889058	DWDOJBDYRXHKJI-MRVPVSSYSA-N	233.315	2.179	0	1	BEAF	
COc1cc(OC)c2[nH]c(C3=COCC3)nc2c1	586912106	DOVBTODBBZFQMV-UHFFFAOYSA-N	246.266	2.341	0	1	BEAF	
CNC(=O)C[C@H](c1ccccc1)c1ccccn1	2356814721	CKQJTGWITOTSIE-CYBMUJFWSA-N	240.306	2.350	0	1	BEAF	
COC(=O)C[C@H](O)CCCCCCC[C@H](C)O	13485468	SEZWPDNGTCYOOK-NWDGAFQWSA-N	246.347	2.022	0	1	BEAF	biogenic
O[C@H]1CCC[C@@H]2c3cccnc3CC[C@H]12	26271216	IREZDVNAXQWVTB-CDMKHQONSA-N	203.285	2.272	0	1	BEAF	
Clc1ccc([C@H]2C[C@@H]3CN[C@@H]2C3)cn1	147738008	ISACHQOCISQFPP-FXBDTBDDSA-N	208.692	2.200	0	1	BEAF	
COC(=O)Cc1nc2cccc3c2c(c1C)CC3	587214595	SRLLPTDZXRUEGD-UHFFFAOYSA-N	241.290	2.357	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2c(C)ccc(C)c2[nH]1	587235819	QEUJFYZSICLDMG-ZJUUUORDSA-N	243.310	2.029	0	1	BEAF	
CC(C)(O)C=Cc1cc2ccc(=O)oc2cc1O	2356503877	WXVMDKWVJWQTEJ-UHFFFAOYSA-N	246.262	2.283	0	1	BEAF	
COc1ccc2cccc(CCNC=O)c2c1	13738636	WLNVBLHBIPTPNU-UHFFFAOYSA-N	229.279	2.137	0	1	BEAF	
COC(=O)CCc1cc2ccoc2cc1O	14443373	NLTUVCNZNQAURV-UHFFFAOYSA-N	220.224	2.244	0	1	BEAF	
CCCC(=O)OC(C)OC(=O)CCC	28119562	QWCZLICLKFKDBO-UHFFFAOYSA-N	202.250	2.019	0	1	BEAF	
CCN1CCO[C@H]2c3cccc(OC)c3CC[C@H]21	29339377	VQCJVJCKWYCENI-HIFRSBDPSA-N	247.338	2.403	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@](C)(O)CC[C@H]1C(C)C	36420862	HJKXFVFMPIPGPT-TUAOUCFPSA-N	214.305	2.125	0	1	BEAF	
CCC(=O)OCC[C@H]1CC(CC)(CC)C(=O)O1	103288051	SUUJAHVJOCEZPP-JTQLQIEISA-N	242.315	2.452	0	1	BEAF	
CC(=O)Oc1c(C)cc(O)c(C(C)C)c1O	238784162	YKPFWHJVEQXRMS-UHFFFAOYSA-N	224.256	2.455	0	1	BEAF	
CN1[C@H]2CC[C@H]1[C@@H](c1ccc(F)nc1)C2	253699027	SJSLUZRHHRXBGF-AXFHLTTASA-N	206.264	2.171	0	1	BEAF	
Clc1ccc2c(n1)CC[C@@]21C[C@H]2CC[C@H]1N2	299807635	WHUNCWUSPHKGSY-XTWCZFFVSA-N	234.730	2.443	0	1	BEAF	
CN1CCC[C@H]2Cc3cc4c(cc3[C@@H]21)OCO4	299823025	COEIHSXPAHBTHA-LKFCYVNXSA-N	231.295	2.354	0	1	BEAF	
N[C@@H](c1ccsc1)c1nc2cccnc2[nH]1	587028176	WIDCWCRFKNBKCT-VIFPVBQESA-N	230.296	2.068	0	1	BEAF	
CCCC[C@H](O)C=CC[C@@H]1OC(=O)C[C@@H]1C	2356500622	YDPPBENWUYMGNZ-SRVKXCTJSA-N	226.316	2.435	0	1	BEAF	
Cc1ccc(N)c(C#Cc2cncc(Cl)c2)n1	3821212	NCYCMSJKPSBNNU-UHFFFAOYSA-N	243.697	2.420	0	1	BEAF	
CCCC[C@@H]1OC(=O)c2c(O)ccc(O)c21	33830754	QTMNSNQNVBIAJF-VIFPVBQESA-N	222.240	2.500	0	1	BEAF	biogenic,in-vitro
CC[C@@]1(C)CC(=O)N(Nc2ccc(C)cc2)C1=O	40829459	KFVDRAUSQIKVHQ-AWEZNQCLSA-N	246.310	2.497	0	1	BEAF	
COCCNc1cc(-c2ccccc2F)ncn1	82161815	BUHJENJGMUTQBP-UHFFFAOYSA-N	247.273	2.341	0	1	BEAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccnc(O)c2[nH]1	586911592	LVUZBNAEAWLRAA-SCZZXKLOSA-N	247.298	2.336	0	1	BEAF	
CC[C@H](C)C(=O)OC[C@H]1CCN2CCC[C@@H]12	2356698096	GZYSVGWNLDGWPZ-TUAOUCFPSA-N	225.332	2.060	0	1	BEAF	
C1=C(c2ccccn2)[C@@H]2CC[C@H](CC1)N2	26966978	KAFONDJFZVCZCU-GWCFXTLKSA-N	200.285	2.379	0	1	BEAF	
Cc1nnc2ccc(-c3ccc(F)cc3)nn12	27652680	NQCXCOXPOKXDNP-UHFFFAOYSA-N	228.230	2.239	0	1	BEAF	
Cc1ccc(O)c2c1[C@H]1CCCN(C)[C@@H]1CO2	27847808	LJXJXZFDHJGEBQ-WDEREUQCSA-N	233.311	2.271	0	1	BEAF	
CCOP(=O)(OCC)[C@@]1(C)C=CC=[N+]1[O-]	28569599	MIAHRNRPMIBMFS-VIFPVBQESA-N	233.204	2.120	0	1	BEAF	
CC(C)[C@@H]1CCc2nc3nc(O)nc(O)c3cc21	587561246	GIXAYSMXWORJCX-ZETCQYMHSA-N	245.282	2.122	0	1	BEAF	
CCC1=C(C)C(N)=C2CCCCN(C)[C]2N1	2356854864	NCKJLURLBOFSLP-UHFFFAOYSA-N	220.340	2.092	0	1	BEAF	
Cc1cc(=O)nc2n(C3CCCC3)[nH]c(C)c1-2	100463895	ASPJNUZMIWLHGR-UHFFFAOYSA-N	231.299	2.408	0	3	BEAF	
CC(C)c1[nH]nc2c1[C@H](c1ccccc1)NC2=O	199730679	JOPHUSUXEBMDBY-LBPRGKRZSA-N	241.294	2.366	0	3	BEAF	
Cc1cc(OC[C@@H](C)N(C)C)cnc1Cl	13819637	OANRRFPCPUJRJC-SECBINFHSA-N	228.723	2.372	0	1	BEAF	
CCOC(=O)/C=C\n1ncc2ccccc21	49802743	NZXKMGVFYGNTAG-FPLPWBNLSA-N	216.240	2.070	0	1	BEAF	
Cc1cccc(N2O[C@H]3C=C[C@H]2CC3)n1	102908291	AZUJNWWUQIPJIS-QWRGUYRKSA-N	202.257	2.229	0	1	BEAF	
O=C1N[C@H]([C@H]2C[C@@H]3C=C[C@@H]2C3)Nc2ccccc21	104231002	QCOTXMWPMGAYKY-KOXOONSLSA-N	240.306	2.380	0	1	BEAF	
O=C(O)[C@H]1Cc2nc3cccc4c3c(c21)CC4	587215199	JEPVFXRORABFQZ-VIFPVBQESA-N	225.247	2.058	0	1	BEAF	
Cc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cc1F	587248635	AASLPTJELQFMHW-UHFFFAOYSA-N	242.257	2.485	0	1	BEAF	
Cc1c(-c2cccnc2)ccc2c1CCNC2=O	1857575577	CFCYGGISDOAKRO-UHFFFAOYSA-N	238.290	2.343	0	1	BEAF	
CCNc1nnc(-c2ccc(C)cc2)o1	4411287	QNXOADAYVVVJPE-UHFFFAOYSA-N	203.245	2.477	0	3	BEAF	
COC(=O)/C=C1\O[C@H](C)c2ccccc21	199246612	ZMJLCMKNBSTQON-XNYAHFKXSA-N	204.225	2.292	0	3	BEAF	
CCCc1cc2c(O)ccc(O)c2c(=O)o1	199723467	OVQDPYYAIRLYKC-UHFFFAOYSA-N	220.224	2.157	0	3	BEAF	
CC[C@@H](C)[C@@H]1NCCN(Cc2ccccc2)C1=O	27299979	NRDXUEAXWOLXLJ-OCCSQVGLSA-N	246.354	2.033	0	1	BEAF	
C=CC=C[C@@H]1OC[C@H](C=CC=CC)[C@@H]1O	2356598891	DTLKTHCXEMHTIQ-AVGNSLFASA-N	206.285	2.237	0	1	BEAF	
CCCc1cc(=O)c2c(O)cc(OC)cc2o1	38813430	TYOICPGJEBACJB-UHFFFAOYSA-N	234.251	2.460	0	1	BEAF	
COc1cc2c(cc1O)C(=O)[C@H](C)[C@H](C)C2	72106842	QRXKBYPNTKDXIG-HTQZYQBOSA-N	220.268	2.412	0	1	BEAF	in-vitro
N[C@H](Cc1ccccc1Br)N=O	957566992	GZKYRBQEUXEBGT-QMMMGPOBSA-N	229.077	2.043	0	1	BEAF	
CC(=O)N1CCn2c1nc1cc(Cl)ccc12	1659120	NMDPADWGHCMEIZ-UHFFFAOYSA-N	235.674	2.056	0	1	BEAF	
Cc1cccc(OC[C@H](O)[C@@H](C)NC(C)C)c1	28767515	OZEUAEOWIJXINK-OCCSQVGLSA-N	237.343	2.121	0	1	BEAF	
c1ccc2c(c1)CC[C@H]1N=C3SCCN3[C@H]21	28768369	VCUHMAHSHXOKPT-VXGBXAGGSA-N	230.336	2.461	0	1	BEAF	
CCCC(=O)N1CCc2cc(OC)c(O)cc2C1	40893636	JKAAJEKKVDXRIE-UHFFFAOYSA-N	249.310	2.086	0	1	BEAF	
C[n+]1cccc(OC(=O)Nc2ccccc2)c1	53230570	HFCGFRPAGMNQAZ-UHFFFAOYSA-O	229.259	2.122	0	1	BEAF	in-vivo
C/C=C(/C)C(=O)OC[C@H](C)COC(=O)C(C)C	238782874	FLTVZJARTYUYKH-CHPNCVJKSA-N	242.315	2.331	0	1	BEAF	
O=C1NNC2(CCCCC2)c2ccccc21	2356849284	PUQYLUGALXEKOI-UHFFFAOYSA-N	216.284	2.094	0	1	BEAF	
CC[C@H](C)C(=O)c1cnc(OC)c(OC)c1O	49052866	FSOQXWGMTKOLCP-ZETCQYMHSA-N	239.271	2.033	0	1	BEAF	
OC[C@@H]1COc2c(Cl)cc(Cl)cc2N1	40764007	OJQOEMTZHOLTTL-ZCFIWIBFSA-N	234.082	2.159	0	1	BEAF	
CC(C)(O)[C@@H]1COc2cc3oc(=O)ccc3cc21	96190269	YGWFATZZDWWLRC-SNVBAGLBSA-N	246.262	2.040	0	1	BEAF	
CCC(=O)[C@H]1[C@H](CC)C[C@H]2CC[C@H]1N2C	253689802	PJJUIEUCPSGLBV-UZWSLXQKSA-N	209.333	2.474	0	1	BEAF	
Cc1cc(O)c(=O)c(O)cc1-c1ccccc1	299828867	HLMHLULAJCJARD-UHFFFAOYSA-N	228.247	2.433	0	1	BEAF	
C[C@@H](Cn1ncc2ccc(Cl)cc21)C(=O)O	1772622082	KPABSJFZADKPSE-ZETCQYMHSA-N	238.674	2.410	0	1	BEAF	
CC(C)CCN1C(=O)c2ccccc2[S@@]1=O	1772629168	OGSHCVXZCKVWRO-INIZCTEOSA-N	237.324	2.211	0	1	BEAF	
C/C=C/c1cc(OC)c(OC)c2c1OCO2	14680052	NOOJUIMBXKXPDX-SNAWJCMRSA-N	222.240	2.466	0	1	BEAF	
C=C/C(C)=C/[C@@]1(C)SC(=O)[C@@H](C)C1=O	169717931	IKJRVRCIDNWYPZ-FNXQZLCSSA-N	210.298	2.356	0	1	BEAF	
Nc1nccc2c1N=C(c1ccccc1)CN2	6096070	PUUKKUPSFCOMKD-UHFFFAOYSA-N	224.267	2.210	0	1	BEAF	
CCCCCCC1=NOC[C@@]1(C)C(=O)N(C)C	4295612	BHDWAOMSBVZSJU-CYBMUJFWSA-N	240.347	2.438	0	1	BEAF	
CCC[C@H]1NN=C(SC)n2c1cnc2C	29417064	AHVSTQHUBMNPJH-MRVPVSSYSA-N	224.333	2.118	0	1	BEAF	
O=c1cc(-c2ccccc2)nc2cccc(O)n12	101148957	ICCZOAPOLKXSDV-UHFFFAOYSA-N	238.246	2.067	0	1	BEAF	
Cc1nnc2c(n1)C[C@H](C(C)(C)C)CC2	169318567	JDNGIAAXTUTCHW-SECBINFHSA-N	205.305	2.331	0	1	BEAF	
Nc1cc(Cl)ccc1-n1c(O)ccc1O	169689340	DLBYDRMFFCHJMV-UHFFFAOYSA-N	224.647	2.124	0	1	BEAF	
CCOC(=O)[C@@]12C[C@H]1[C@@H](N=O)c1ccccc1O2	169692837	FINYWNDRBPWDDL-XHVZSJERSA-N	247.250	2.208	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@@]1(C)C2(C)C	2356436256	GGIZQHYBDDDWDX-FBKDDSFISA-N	240.343	2.371	0	1	BEAF	
C=Cn1ccnc1C[C@@H](O)c1ccc(OC)cc1	335634	HBYOVVJLPIDOQQ-CYBMUJFWSA-N	244.294	2.268	0	3	BEAF	
CCCC[C@]1(c2ccccc2C)NC(=O)NC1=O	13761050	XZXAVYBYAYLCTE-CQSZACIVSA-N	246.310	2.220	0	1	BEAF	
Cc1cc(C(=O)Oc2cncc(Cl)c2)no1	40834773	KWEPUVWWFJUMGZ-UHFFFAOYSA-N	238.630	2.251	0	1	BEAF	
Cc1cccc(N2O[C@H]3C=C[C@@H]2CC3)n1	73162528	AZUJNWWUQIPJIS-MNOVXSKESA-N	202.257	2.229	0	1	BEAF	
O=C1CCC2(CC1)N=Cc1ccccc1N2	261084882	CIPBCLRTAXQMRP-UHFFFAOYSA-N	214.268	2.370	0	1	BEAF	
Oc1ccc(-c2cc3c4c(cccc4n2)CC3)nn1	587211551	GUUPFCKFTAIXGW-UHFFFAOYSA-N	249.273	2.496	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2ccc(CCO)cc2[nH]1	587258781	KCNKVWAWBACDJD-GFCCVEGCSA-N	247.342	2.144	0	1	BEAF	
C/C(=C\c1cc(-c2ccc(F)nc2)co1)C(N)=O	653740608	BFNBNHONJOAGSV-XBXARRHUSA-N	246.241	2.369	0	1	BEAF	
Oc1cc(O)n(-c2ccccc2)c(=S)n1	9059293	ONYAAQDUKAPFTP-UHFFFAOYSA-N	220.253	2.013	0	3	BEAF	
COc1ccc(C(C)C)cc1[C@@H]1OC(=O)NC1=O	27863548	YJHJMJZEMIDMID-NSHDSACASA-N	249.266	2.126	0	1	BEAF	
CC[C@H](C)C(=O)[C@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C	2356470069	LYIHRLYQELBUKR-CCJOIDDDSA-N	226.316	2.247	0	1	BEAF	
COc1cc(/C=C/C(=O)NCC(C)C)ccc1O	49783868	NWAIYBFNJOZXCX-FNORWQNLSA-N	249.310	2.186	0	1	BEAF	
NC(=O)c1ccc2c(c1)C=C/C(=C\Cl)CO2	49088430	HBLXRWOEWPJYPL-SOFGYWHQSA-N	235.670	2.314	0	1	BEAF	
CN(C)CCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2N	253917701	JVQRTKGMFSEFHY-NLXSIGEOSA-N	236.403	2.482	0	1	BEAF	
C[C@H]1Cc2nc3cccc4c3c(c2C[C@H]1O)CC4	587215281	FDOIMPUQOHCYFL-BJOHPYRUSA-N	239.318	2.429	0	1	BEAF	
O=C1C(O)=C(c2cccs2)[C@@H]2CCCN12	1857651151	BDRUSQUFTGYHNB-ZETCQYMHSA-N	221.281	2.022	0	1	BEAF	
CCCN(CCC)[C@H]1CCc2n[nH]cc2C1	13742646	GLKCCTUKWPNZKT-LBPRGKRZSA-N	221.348	2.389	0	1	BEAF	
CN1C(=O)c2cccnc2Oc2cc(N)ccc21	5851610	GCBCXZAOJBFLKI-UHFFFAOYSA-N	241.250	2.046	0	1	BEAF	
CN1CCCC[C@H]1CC(=O)c1ccco1	13554211	PXJZDYHQTNYCSQ-JTQLQIEISA-N	207.273	2.337	0	1	BEAF	
CNC(=O)/C=C1\CCc2cc(Cl)ccc21	27332170	LUFGZAOTMGGHLU-VQHVLOKHSA-N	221.687	2.416	0	1	BEAF	
CSCC(=O)N(C)C(=O)/C=C/c1ccccc1	38869549	DUAHAAQSQOKADM-CMDGGOBGSA-N	249.335	2.048	0	1	BEAF	
O=C(O)c1n[nH]c2c1C[C@@H]1[C@@H]2C12CCCCC2	101514379	ADQXTVQLMDRXSS-BDAKNGLRSA-N	232.283	2.328	0	1	BEAF	
COc1cncc(C2=C[C@@H]3CNC[C@@H](C2)C3)c1	101576305	YSVOMDFBWJGXEL-GHMZBOCLSA-N	230.311	2.103	0	1	BEAF	
C[S@@](=O)C[C@@H](O)c1cc2ccccc2s1	198407575	QXDDHIXQGOUEKD-RFAUZJTJSA-N	240.349	2.313	0	1	BEAF	
CC(C)(O)[C@@H]1CC[C@H]2CO[C@]3(C)C=CO[C@]23C1	238731246	GDDABBOXGREHBN-ZMJPVWNMSA-N	238.327	2.245	0	1	BEAF	
Cc1c(F)ccc2nc([C@@H](N)[C@@H](C)F)[nH]c12	587122352	DMVKXHCVEFEHSI-MUWHJKNJSA-N	225.242	2.368	0	1	BEAF	
CCNC(=O)CCc1nc2c(C)ccc(C)c2[nH]1	587231124	SFFQBSHQGKZKGO-UHFFFAOYSA-N	245.326	2.248	0	1	BEAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(Cl)c2[nH]1	587234405	FKJDICQYTADHNN-RNFRBKRXSA-N	249.701	2.066	0	1	BEAF	
NC[C@H]1C[C@H]1c1cc(F)c(F)cc1OCCF	653709008	HTHFUEHZZCBYGN-HTQZYQBOSA-N	245.244	2.375	0	1	BEAF	
Cc1cc(O)cc2c1C[C@@H]1[C@H](C)CO[C@H]1O2	2356672210	AMLPFGKNKNCREN-DYLAAIIWSA-N	220.268	2.244	0	1	BEAF	
CC1(C)C[C@@H]2C[C@]3(C)C[C@]34COC(=O)C4=C2[C@@H]1O	2356720960	PBSKHOCGYINIMJ-VSTQALJGSA-N	248.322	2.047	0	1	BEAF	
CN(C)C[C]1C=CC(O)=C(C(C)(C)C)N1	2356845686	YAHUUYNCGRZPSD-UHFFFAOYSA-N	209.313	2.055	0	1	BEAF	
CCO[C@]1(C)OC[C@H]2[C@@H]1CC(=O)CC2(C)C	2356762790	UMZZGLBLVAIHPM-GMXVVIOVSA-N	226.316	2.391	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@H](C(C)C)[C@H]2O	13305412	PGKKUWCFPBWXKF-QWHCGFSZSA-N	236.267	2.045	0	1	BEAF	biogenic
CCCNC(=O)c1ccc(-c2ccccc2N)[nH]1	42920083	MKWMYODTCHTJIW-UHFFFAOYSA-N	243.310	2.404	0	1	BEAF	
CC(C)(C)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21	587562082	PIJYAYKVWRXMDD-MRVPVSSYSA-N	245.282	2.122	0	1	BEAF	
COc1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1	587192610	WVYYBLUVIBIWEY-VIFPVBQESA-N	233.315	2.064	0	1	BEAF	
C[C@H](O)Cc1nc2cc(Cl)c(F)cc2[nH]1	586889857	HQDYMLOXKFOHHP-YFKPBYRVSA-N	228.654	2.279	0	1	BEAF	
Fc1cnc2[nH]c(CCOCC3CC3)nc2c1	587782956	BCNHTWQUMPUJIC-UHFFFAOYSA-N	235.262	2.066	0	1	BEAF	
CCNC(=S)Nc1nc(C)c(O)c(C)c1C	1857757711	XMFVEBLDVUWOLA-UHFFFAOYSA-N	239.344	2.019	0	1	BEAF	
COc1ccc(C2=C[C@@H]3C[C@@H](C2)CN(C)C3)cn1	169294754	XZMYNLLVUGBWFQ-RYUDHWBXSA-N	244.338	2.445	0	1	BEAF	
CCC[C@@H]1NN=C(SC)n2c1cnc2C	29417061	AHVSTQHUBMNPJH-QMMMGPOBSA-N	224.333	2.118	0	1	BEAF	
O[C@@H]1c2ccccc2O[C@@H](c2ccccc2)[C@@H]1O	33832253	XIMADJWJJOMVID-KFWWJZLASA-N	242.274	2.215	0	1	BEAF	
CCC(=O)O[C@@H]1C[C@@H](C(C)(C)O)CC=C1C	103214178	YQEAWEYFIQRUQU-WDEREUQCSA-N	226.316	2.435	0	1	BEAF	
COc1ccc2nc(COC(F)(F)F)[nH]c2n1	587124566	MTFDVZMPESGFPT-UHFFFAOYSA-N	247.176	2.003	0	1	BEAF	
c1cc(CN2CCCC2)ncc1CN1CCCC1	653834551	ONMKRXAADKSKIL-UHFFFAOYSA-N	245.370	2.273	0	1	BEAF	
CC(=O)[C@H]1C[C@H]2[C@H](C)C[C@@]1(O)CC2(C)C	2356536188	QUZLUUCOEMSKNH-IHXVIFPJSA-N	210.317	2.399	0	1	BEAF	
c1cc2c3c(cc([C@H]4CCNC4)nc3c1)CC2	587211704	JHGGVKUBXQUOAW-LBPRGKRZSA-N	224.307	2.410	0	1	BEAF	
CN(C)NC1=CC(=[N+]2CCCC2)CC(C)(C)C1	5499497	IUAJKIRSUDWOTD-UHFFFAOYSA-O	236.383	2.004	0	3	BEAF	
C[C@@]1(OCON)CCCc2ccccc21	12472787	FAQLEIWNSXTYDR-GFCCVEGCSA-N	207.273	2.103	0	3	BEAF	
O[C@@H]1CCCC[C@@H]1N1C=N[C@H](c2ccccc2)C1	28231278	UOSZMHCGVBXKIX-SOUVJXGZSA-N	244.338	2.375	0	1	BEAF	
CCC[C@@]1(C2=NCCN2)Cc2ccccc2N1C	29338004	ZEPAHEKGBKBPLS-HNNXBMFYSA-N	243.354	2.220	0	1	BEAF	
O[C@@H]1CCC2=C(C1)C[C@H](N1CCCC1)C2	169343106	XCENWEGOKMTCKG-CHWSQXEVSA-N	207.317	2.086	0	1	BEAF	
C[C@H]1CCc2cc3c(O)nc(O)nc3nc2[C@@H]1C	587562207	RVOFPLHNKIFKJY-NKWVEPMBSA-N	245.282	2.122	0	1	BEAF	
C=CCn1cnc2c(=O)oc3ccccc3c21	362360	STMRJGSLWNTLRL-UHFFFAOYSA-N	226.235	2.329	0	1	BEAF	
CCCC(=O)N[C@@H]1CCc2cccc(OC)c2C1	3792124	IVNFMRONNXTTHN-GFCCVEGCSA-N	247.338	2.469	0	1	BEAF	
CCCN1Cc2cccc3c2N(C[C@H]1C)C(=O)C3	6380263	SOZQLUSKSKNOHD-LLVKDONJSA-N	244.338	2.190	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]21	14453942	BXBCLQRTBGRRDB-UOJCWERNSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
CCCc1c(O)ccc2c(O)c3nnnc-3oc12	101263187	XKFAXWQJTAOPCM-UHFFFAOYSA-N	245.238	2.086	0	1	BEAF	
Oc1ccc2ncn(-c3ccccc3F)c2n1	118270695	LIVPWVADWFOVCM-UHFFFAOYSA-N	229.214	2.265	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3[C@@H]4C[C@H]2[C@H]2[C@@H]4C[C@H]3[C@]12C	169338585	PICQZWRBGKFMON-AIJMKKELSA-N	203.329	2.132	0	1	BEAF	
O=C1C2=C(OC3=CC=CC[C@@H]13)C([N+](=O)[O-])=CCC2	220470794	LDKIMXQNFXVIQF-MRVPVSSYSA-N	245.234	2.254	0	1	BEAF	
COc1cc([C@H](N)N=O)cc(Cl)c1OC	957586063	XTWPXHKKSTUPJI-SECBINFHSA-N	230.651	2.081	0	1	BEAF	
COc1c([C@@H](N)N=O)cc(C)c2c1CCC2	958538203	HJAWZBBVEPTILT-LBPRGKRZSA-N	220.272	2.216	0	1	BEAF	
CC[C@H](C)C(=O)C[C@@H](COC=O)[C@H](C)C(C)=O	2356760421	IXVSTZQPZCHOCI-UMNHJUIQSA-N	242.315	2.006	0	1	BEAF	
CC(C)C[P@](=O)(CC(=O)O)c1ccccc1	3205184	STJAIAQFSBEIOK-INIZCTEOSA-N	240.239	2.416	0	1	BEAF	
O[C@H]1c2cc3ccccc3cc2C=C[C@H]1O	6118836	UJETWGFPSGKAAS-KGLIPLIRSA-N	212.248	2.261	0	1	BEAF	biogenic,in-vitro
CCCN(CCC)[C@H]1CCn2ncc(C=O)c2C1	13672684	GFJQMJYOLGYPBB-ZDUSSCGKSA-N	249.358	2.132	0	1	BEAF	
Fc1cc([C@H]2C[C@H]3CC[C@H]2N3)cnc1Cl	100926290	PKAQUVZVSSGSES-NQMVMOMDSA-N	226.682	2.482	0	1	BEAF	
CC(=O)c1ccc2c(c1)[C@@H]1CNC[C@@H]2C1	101027835	ASEWWVGXMJQYTD-QWRGUYRKSA-N	201.269	2.063	0	1	BEAF	
FC(F)(c1ccc2ccccc2c1)c1nnn[nH]1	13836400	BHCSRQQEYGEPCC-UHFFFAOYSA-N	246.220	2.493	0	1	BEAF	
O=C(O)Cc1ccc(C[C@H]2CCCC2=O)cc1	26274038	ZTILNNBAMDTFFE-GFCCVEGCSA-N	232.279	2.225	0	1	BEAF	
CCOC(=O)c1ccc(CC(C)(C)C)[nH]c1=O	29471558	RIHMOHFFPHTEAW-UHFFFAOYSA-N	237.299	2.140	0	1	BEAF	
CN(C)c1ncccc1-c1nc2ncccc2[nH]1	587195208	DTPOMLLLKBCDHN-UHFFFAOYSA-N	239.282	2.086	0	1	BEAF	
CCN(CC)C[C@@H]1CN1Cc1ccccc1	66075220	ROCOLALRGOGREI-IURRXHLWSA-N	218.344	2.213	0	1	BEAF	
CC(C)(CC[C@H]1COC(N)=N1)c1ccccc1	117254303	CRLMCXCJXKMUJT-LBPRGKRZSA-N	232.327	2.458	0	1	BEAF	
CC(=O)O[C@@H]1C(=O)[C@@H](C(C)C)CC[C@H]1C	2356732386	BMWZYFCNOPNYRR-UISBYWKRSA-N	212.289	2.189	0	1	BEAF	
CCCN1CCN(c2cccc(C(C)=O)c2)CC1	95592747	IGUBHMOKZQPRGE-UHFFFAOYSA-N	246.354	2.421	0	1	BEAF	
N=c1cc(-c2cccnc2)[nH]c(-c2ccncc2)n1	1857581106	RHGIQPYWWMOFSX-UHFFFAOYSA-N	249.277	2.013	0	1	BEAF	
Fc1ccccc1-c1noc2c1CCNCC2	1857763562	VBWBXJGTQGHCMY-UHFFFAOYSA-N	232.258	2.169	0	1	BEAF	
CCc1cc(NCc2ccccn2)c(=O)[nH]c1C	5847491	IXAOXJKGZNSFFD-UHFFFAOYSA-N	243.310	2.253	0	1	BEAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2C	13460168	WWSWVMRYHCEPFK-CAHLUQPWSA-N	222.240	2.069	0	1	BEAF	biogenic
Cc1cc(C)c(O[C@@H](C)C2=NCCN2)c(C)c1	27707713	ROBYBMQOIPJUIR-LBPRGKRZSA-N	232.327	2.381	0	1	BEAF	
C=Cc1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1	28113929	QSTBNXJNILHTMI-UPJWGTAASA-N	200.285	2.333	0	1	BEAF	
O=C(O)[C@@H](CCc1cnc[nH]1)Cc1ccccc1	29219962	SPBDRBFASAHQLJ-LBPRGKRZSA-N	244.294	2.286	0	1	BEAF	
O=C(Cc1ccncc1)OC1=C[C@H]2CC[C@H]1C2	100036675	PFEGXRRLJGZVRH-RYUDHWBXSA-N	229.279	2.481	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@@H]43	100779654	WLRHPKXUDFBEPM-MUYACECFSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
COCc1c2[nH]c3ccccc3c2cc[n+]1[O-]	299868197	REHSKVUKQWUYCX-UHFFFAOYSA-N	228.251	2.101	0	1	BEAF	
CC(=N)Nc1ccc(CSC(=N)N)cc1	26716660	LOCOQVKOYPAVGA-UHFFFAOYSA-N	222.317	2.222	0	1	BEAF	
CCCCc1ccc(/C=C2\NC(=O)NC2=O)cc1	29317670	UZXVQBNZNRFUFG-XFXZXTDPSA-N	244.294	2.210	0	1	BEAF	
CCN(CC)[C@@H]1CCc2c(O)cc(O)cc2C1	29326373	KQIFUKFERNXZKC-LLVKDONJSA-N	235.327	2.297	0	1	BEAF	
CC=C[C@H]1OC(=O)C(C)(C)C(=O)C1(C)C	2356613314	GXSBHXOJAAYYKJ-MRVPVSSYSA-N	210.273	2.109	0	1	BEAF	
CC(C)[C@H](O)C(=O)Cc1c[nH]c2ccccc12	64512327	RRPSJJIZKIVUMZ-AWEZNQCLSA-N	231.295	2.296	0	1	BEAF	
COc1ccccc1[C@@H]1Cc2nccn2C1	40394418	JOZLKCRZSXEYJL-SNVBAGLBSA-N	214.268	2.232	0	1	BEAF	
O=C(O)C1(Oc2ncnc3ccccc23)CCC1	653806296	PNHGYYJNKZCULF-UHFFFAOYSA-N	244.250	2.016	0	1	BEAF	
CCCCc1cc2c(O)nc(O)nc2nc1CC	587561383	OVJGCNOKDHRDGM-UHFFFAOYSA-N	247.298	2.341	0	1	BEAF	
O=C1C[C@@H]([C@H]2CCCO2)Nc2ccccc21	1857773341	WLGVEKLKLHGWAE-WCQYABFASA-N	217.268	2.233	0	1	BEAF	
c1ccc(CCc2n[nH]c([C@H]3CCOC3)n2)cc1	65490586	PFVOADLLTXRQRJ-LBPRGKRZSA-N	243.310	2.094	0	1	BEAF	
CC(=O)N1N=C(c2ccccc2N)SC1(C)C	82152102	BWQACEWRCNYGMK-UHFFFAOYSA-N	249.339	2.262	0	1	BEAF	
C[C@H]1OC[C@H]2S[C@@]3(CCO[C@@H]3C)S[C@@H]12	100825938	KKEFRICKADNKCV-VFCFLDTKSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
Cc1cncc(Cn2[nH]c3ccccc3c2=O)c1	138046718	WOXLDLWZGLWCLI-UHFFFAOYSA-N	239.278	2.081	0	1	BEAF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)C(CO)=C1C=C[C@@]12C	238770565	VTWIQPRUISOYRS-IRIUXVKKSA-N	234.339	2.278	0	1	BEAF	
Cc1ccc2nc(C3(O)CCOCC3)[nH]c2c1C	586912887	HKVKFVNDKBIRBE-UHFFFAOYSA-N	246.310	2.178	0	1	BEAF	
COc1cc2c(C)c(C)oc(=O)c2c(O)c1C	2356867579	WTIBTFCLZMZRNM-UHFFFAOYSA-N	234.251	2.432	0	1	BEAF	
CCc1c(C)nc2nc3ccccc3n2c1O	100641812	DVUVONSUTWPYDZ-UHFFFAOYSA-N	227.267	2.459	0	3	BEAF	
CN(C1=NCCO1)c1cccc2c1CCCC2	1639216	GZNNPSLOTUSZII-UHFFFAOYSA-N	230.311	2.388	0	1	BEAF	
CCP(=O)(CC)C(Cl)(Cl)C(=O)NC	1644271	SLTNYHMFQSVAFW-UHFFFAOYSA-N	246.074	2.267	0	1	BEAF	
CC(=O)N[C@H](/C=C/CF)Cc1ccccc1	26376406	IDMIXNQCVPHNHG-OQHXTRMZSA-N	221.275	2.260	0	1	BEAF	
O=C1N[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1	102985506	BUOOGLKBTUCHMT-SDDRHHMPSA-N	201.269	2.069	0	1	BEAF	
CCCC(=O)c1c(OC)cc2c(c1O)CCO2	13459159	YIOGTHPSYRFCKO-UHFFFAOYSA-N	236.267	2.319	0	1	BEAF	biogenic
Cc1ccc2c3c1C(=O)OC[C@@]3(C)[C@H](O)C2(C)C	15153631	LRWPUTIRAUMRFY-UKRRQHHQSA-N	246.306	2.075	0	1	BEAF	
Cc1cnc2c(c1)c1cc(C(=O)O)ncc1n2C	28867934	PKJQEMDOIVYGGW-UHFFFAOYSA-N	241.250	2.128	0	1	BEAF	
O=C(Oc1cncc(Cl)c1)c1cccnc1	28975901	ARSVVAZBFAERQJ-UHFFFAOYSA-N	234.642	2.349	0	1	BEAF	
CSc1nc(O)c(Cc2cccs2)[nH]1	100037029	QWYGHJVEZLVLSU-UHFFFAOYSA-N	226.326	2.490	0	1	BEAF	in-vivo
O=C1CCc2nccc3c4ccc(O)cc4n1c23	238776336	ABVBXLSDIAVWNK-UHFFFAOYSA-N	238.246	2.482	0	1	BEAF	
C[C@@H](O)c1ncc(-c2nc3cccnc3[nH]2)s1	587022450	QVALXDXSKAZSIJ-ZCFIWIBFSA-N	246.295	2.135	0	1	BEAF	
C[C@@H]1O[C@@H](C)[C@]2(C)O[C@]1(C)[C@H](C)O[C@@H]2C	2356354207	HBDIROQUYXUXPI-UQPICLANSA-N	214.305	2.135	0	1	BEAF	
CCOC1=CC=C(C=C2N=C(C)OC2=O)CC1	2356824164	GTCOYDATLWEUSZ-UHFFFAOYSA-N	233.267	2.486	0	1	BEAF	
C[C@H](C(=O)O)c1cccc(C(=O)c2ncco2)c1	28711084	XNIOGTVTEKJZOM-QMMMGPOBSA-N	245.234	2.094	0	1	BEAF	
Cc1ccc(/C=C/[C@H]2C[C@@H](O)CC(=O)O2)c(C)c1	29403860	NPZQWMBYGQRCHL-IHDARNGBSA-N	246.306	2.383	0	1	BEAF	
CC1(C)Cc2[nH]c(-c3ccncc3)cc2C(=O)N1	40976443	RDFLEVCRRDMGGW-UHFFFAOYSA-N	241.294	2.141	0	1	BEAF	
O=C1CCC[C@@H]1n1cc(-c2ccc(F)cc2)nn1	66252636	FFTSTINAWSJDGE-LBPRGKRZSA-N	245.257	2.378	0	1	BEAF	
O=C1NC(=O)/C(=C\c2ccco2)C2=C1CCCC2	103298171	UEYKLNXYVVCMCD-WQLSENKSSA-N	243.262	2.190	0	1	BEAF	
Cc1cc2nc([C@H](N)[C@H](C)F)[nH]c2cc1F	587122169	BROPTXVHFXRJQS-QUBYGPBYSA-N	225.242	2.368	0	1	BEAF	
CCNC(=O)CCc1nc2ccc(CC)cc2[nH]1	587230525	LGLJHDQVRXDUNK-UHFFFAOYSA-N	245.326	2.194	0	1	BEAF	
CC1([C@@H]2NCCc3ccc(O)cc32)CCOCC1	963342673	RQHZZEAKWXUNQN-CQSZACIVSA-N	247.338	2.396	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C=C[C@@]3(C)[C@H]2C1	2356513203	VTWIQPRUISOYRS-SUDQYYNISA-N	234.339	2.278	0	1	BEAF	
CC1=C[C@H](O)[C@@H]2[C@H](CC=CCC1)OC(=O)[C@H]2C	2356644615	MOVAKQWDALUUQI-ZDEQEGDKSA-N	236.311	2.211	0	1	BEAF	
CC[C@@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@@H]1[C@H]23	13813617	BSRDYCVTHYSZET-ZHPDPMBESA-N	235.327	2.003	0	3	BEAF	
CCSC(=O)[C@]1(C)O[C@H]2CCCC[C@H]2C1=O	5883053	QLFKSVDJEQAUTM-VDDIYKPWSA-N	242.340	2.183	0	1	BEAF	
C[C@@H](C(=O)c1cccn1C)N1CCCCC1	13645946	XUNJRFJLOXYNRL-NSHDSACASA-N	220.316	2.082	0	1	BEAF	
C[C@@H]1Cc2ccccc2C(=O)[C@H]1n1ccnc1	27330553	GULVRXGPQLYDGX-MFKMUULPSA-N	226.279	2.499	0	1	BEAF	
C[C@H]1CO[C@]2(C)Oc3cccc(O)c3C[C@H]12	53294835	JGTYGVVPSVYZQL-IYYTYJHQSA-N	220.268	2.326	0	1	BEAF	
C[C@]1(c2cccc(Cl)c2F)COC(N)=N1	169698878	RVGGAIBMRTWLOO-SNVBAGLBSA-N	228.654	2.039	0	1	BEAF	
Cc1ccnc2[nH]c([C@](C)(O)C(C)C)nc12	586892932	YICHMEJCCVNGPU-GFCCVEGCSA-N	219.288	2.130	0	1	BEAF	
C[C@H]1CC[C@]2(CC1=O)NCCc1ccc(O)cc12	963327871	AWOKAZURXCDGPY-ZUZCIYMTSA-N	245.322	2.122	0	1	BEAF	
CCC(=O)NC[C@@H]1CCc2ccc(OC)cc21	26985327	FIZDNHSEMRVWSM-NSHDSACASA-N	233.311	2.251	0	1	BEAF	
CCN(CC)c1nc(OC)c2ccccc2n1	27097207	LJQRLEGGVBJWSK-UHFFFAOYSA-N	231.299	2.485	0	1	BEAF	
Cc1cccc(C)c1O[C@@H](C)C1=NCCN1C	27713964	GSECFRJNUWQKIG-LBPRGKRZSA-N	232.327	2.415	0	1	BEAF	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CCC(=O)N1C	40466806	IEHRLIRLTIHPQO-KGLIPLIRSA-N	245.322	2.346	0	1	BEAF	
Cc1cc2c(C)c(C(=O)O)[nH]c2cc1C(=O)O	71341074	IIEOVSNZGZNVTK-UHFFFAOYSA-N	233.223	2.181	0	1	BEAF	
CC(C)CC[C@H]1[C@@H]2Cc3c(n[nH]c3C(=O)O)[C@H]12	84689448	SMRCQUXQWVGCOP-OYNCUSHFSA-N	234.299	2.430	0	1	BEAF	
Cc1ccc2nc(C[C@H](C)O)[nH]c2c1C	586894058	YQMCDCBCROAGQZ-QMMMGPOBSA-N	204.273	2.103	0	1	BEAF	
Cc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cc1F	586916751	DBTXCJFFNFWGJA-QUBYGPBYSA-N	206.220	2.470	0	1	BEAF	
O=C(Nc1ccc(C2CC2)cn1)c1cncnc1	1772589105	ZRNAIXWXECFHNY-UHFFFAOYSA-N	240.266	2.001	0	1	BEAF	
CC(=O)[C@@H]1C[C@@H]2CCC[C@H](C)[C@]2(C)[C@@H]1O	2356463269	VRCVCMMWHFGTOL-KMLBKCHNSA-N	210.317	2.399	0	1	BEAF	
CC1=C2CC[C@](C)(O)C2=C[C@@H]2[C@H](C1)OC(=O)[C@@H]2C	2356682983	CGDGYZBZFFIIQO-XECBFPEOSA-N	248.322	2.356	0	1	BEAF	
Cc1noc(C(=O)Nc2cccnc2)c1Cl	4901672	PCBOWUMFODXMSI-UHFFFAOYSA-N	237.646	2.284	0	3	BEAF	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC(=O)N1C	13861380	IEHRLIRLTIHPQO-ZIAGYGMSSA-N	245.322	2.346	0	1	BEAF	
CC[C@@H](C)c1oc(C[C@H](C)O)cc(=O)c1C	14441983	KZLVNRCVVWMOEH-BDAKNGLRSA-N	224.300	2.385	0	1	BEAF	
NC(=O)Cc1ccc2c(c1)Cc1ccccc1-2	29473408	MYOWXOYPWZNJHI-UHFFFAOYSA-N	223.275	2.286	0	1	BEAF	
COc1cc(C2O[C@H](C)[C@@H](C)O2)ccc1O	95618259	JZJHVHUFPUYAJF-HTQZYQBOSA-N	224.256	2.223	0	1	BEAF	endogenous,in-man
Cc1ccccc1[C@H]1NC(=S)N2CCCCN12	96282414	MDRSXWJOPJPTMI-LBPRGKRZSA-N	247.367	2.195	0	1	BEAF	
Nc1snc2cc(-c3cccnc3)cnc12	223260170	HQEYIJFVQZITMN-UHFFFAOYSA-N	228.280	2.336	0	1	BEAF	
N[C@@H](N=O)c1ccccc1CN1CCCCC1	957737287	AFUITGSMYVKJLN-ZDUSSCGKSA-N	233.315	2.396	0	1	BEAF	
O=C(c1coc(-c2ccccc2)n1)n1cccn1	1772650981	NMCICMCDTSVPBW-UHFFFAOYSA-N	239.234	2.227	0	1	BEAF	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1	2356806412	AGLZEWSSMOTQDW-HZSPNIEDSA-N	248.370	2.490	0	1	BEAF	
Nc1nc2ncccn2c1-c1ccc(F)cc1	95569896	RCGHGPGQSZSOTA-UHFFFAOYSA-N	228.230	2.118	0	3	BEAF	
O=C(Cc1ccccc1)OC1C[C@@H]2CC[C@H](C1)N2	13375134	PTGORRCLZFJSIH-PBWFPOADSA-N	245.322	2.055	0	1	BEAF	biogenic
COc1cc(O)cc2c1-c1ccc(O)cc1C2=O	14808081	GLMNDDJSYQXNSY-UHFFFAOYSA-N	242.230	2.318	0	1	BEAF	
C/C=C(\NC(=O)C(CCC)CCC)C(=O)O	26020583	WQUKUCKLQZUEIE-POHAHGRESA-N	227.304	2.307	0	1	BEAF	
O=C1C=CC[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1	35837691	UANUUUGGDKRWDE-UVMWJGKXSA-N	245.234	2.480	0	1	BEAF	
CC[C@@H](C)CC(=O)O[C@@H]1CCOC[C@@H]1C	84403460	JVRAEWPKJKTBPW-OUAUKWLOSA-N	214.305	2.391	0	1	BEAF	
Fc1ccc(C2=C[C@@H]3CNC[C@H](C2)C3)cn1	95575082	CRPBMTGSCRKOBR-ZJUUUORDSA-N	218.275	2.234	0	1	BEAF	
CO[C@@H](CNC(C)C)COc1cccc(C)c1	169330076	OCGZTJVEARZTPH-AWEZNQCLSA-N	237.343	2.387	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)cc(C)c2[nH]1	587236717	YHBWRXKCJCFKSF-ZJUUUORDSA-N	243.310	2.029	0	1	BEAF	
COc1cc2c3c(c1)OC1(CCC1)[C@@H](C2)C3=O	587448077	YILFMBQQVFGJTD-JTQLQIEISA-N	230.263	2.365	0	1	BEAF	
O[C@@H]1Oc2ccccc2[C@@H](O)/C1=C/c1ccco1	1911573724	HKJQPXWGVAFVDC-RDNHTORASA-N	244.246	2.107	0	1	BEAF	
Cc1ccc(C2=C(O)C=C[CH]N2)cc1N	2356381769	YMEUQSLLAQZQTH-UHFFFAOYSA-N	201.249	2.125	0	1	BEAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@H]2C[N@]21	2356388217	WTVWMMVBYKZTNM-SDJAHQOYSA-N	215.296	2.449	0	1	BEAF	
CC(C)Nc1nc2cc(F)ccc2n2cnnc12	26375817	WBKZPGMGAPLJGR-UHFFFAOYSA-N	245.261	2.237	0	1	BEAF	
O=C(O)c1ccc(CCCn2ccnc2)cc1	36242039	ZQUVDPHLQCSGBD-UHFFFAOYSA-N	230.267	2.214	0	1	BEAF	
CN(C)C1=NCCN1CCCCc1ccccc1	36386694	NBHBALURAJCIAB-UHFFFAOYSA-N	245.370	2.243	0	3	BEAF	
CCCCCC[C@H](C)[C@@H](O)CC(=O)O	87530429	MQCYTQLWRHLCHW-UWVGGRQHSA-N	202.294	2.429	0	1	BEAF	in-vitro
Cc1cc2cccc(NCCN(C)C)c2nc1O	263620969	RIMSJTCQEYACPJ-UHFFFAOYSA-N	245.326	2.222	0	1	BEAF	in-vitro
O=C1CCCC(=O)C1Cc1ccccc1[N+](=O)[O-]	167233872	MDCQSAGZUJVKOF-UHFFFAOYSA-N	247.250	2.076	0	1	BEAF	
CC1(C)[C@H]2CC=C(CN3CCC[C@H]3CO)[C@@H]1C2	212377	MTWNYZLGPQWNAM-IHRRRGAJSA-N	235.371	2.436	0	1	BEAF	
COc1ccc2c(c1)[C@H](CCNC(C)=O)CC2	3825729	UOVGAGSCHHZUPU-LBPRGKRZSA-N	233.311	2.251	0	1	BEAF	
Nc1ccc(-c2nccc3[nH]c(=O)ccc23)cc1	13731325	BHOFTHJUIDFRSC-UHFFFAOYSA-N	237.262	2.172	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@]1(CO)CC2	85547619	RLEICNWFZKCGKI-XJFOESAGSA-N	224.344	2.480	0	1	BEAF	biogenic,in-vitro
CC(C)(Cl)c1nc2ccnc(O)c2[nH]1	587007243	BOBJNWMHCKKSMK-UHFFFAOYSA-N	211.652	2.137	0	1	BEAF	
Cc1ccc(-c2c[n+](=O)c3c(n2O)CCC3)cc1	103722299	MGAMQZNKFYIBMC-UHFFFAOYSA-N	243.286	2.104	0	3	BEAF	
Cc1cc(-c2nc3c4c(ncc3[nH]2)CCC4)on1	13757031	LYYNPMKDIYGBLU-UHFFFAOYSA-N	240.266	2.410	0	1	BEAF	
C/C=C1\[C@@H]2CCC[C@]1(N)c1ccc(O)nc1C2	100650679	VTZQFZQSUBTGMD-PIMGOATMSA-N	230.311	2.244	0	1	BEAF	
CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	238739102	LXKKOLHRNROBTR-GDNZZTSVSA-N	225.332	2.201	0	1	BEAF	
CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4	299823026	COEIHSXPAHBTHA-OTYXRUKQSA-N	231.295	2.354	0	1	BEAF	
COc1ccc(-c2ccnc(NC(=N)N)c2)cc1	1857744653	UDVJQBFHQSTDSD-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
C=CC=CC=C[C@@H](O)[C@@H](O)C=CC=CC	2356806054	ZZRIFTCWAGMQHH-QWHCGFSZSA-N	206.285	2.139	0	1	BEAF	
CC(=O)c1ccc2c(c1)C[C@@H](C)C(=O)N2C	383275	FJXQXDFDOBGEKQ-MRVPVSSYSA-N	217.268	2.044	0	3	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CC=C[C@@](C)(O)CO	2356382138	NWCZPRKNIWRXKX-DLYHETSESA-N	236.355	2.358	0	1	BEAF	
Cc1ccc(N2CC(=O)SC[C@@H](C)C2=O)cc1	27874334	ORJJWXMVPDTPRE-SNVBAGLBSA-N	249.335	2.238	0	1	BEAF	
Cc1ccc([C@]2(C(=O)OC(C)C)C[C@@H]2CN)cc1	26979335	MTEPRYDXHGSRPN-UKRRQHHQSA-N	247.338	2.163	0	1	BEAF	
COCC=Cc1ccc2c(c1)C[C@@H](O)C(C)(C)O2	2356615115	VMLZITRLQHOQKZ-CQSZACIVSA-N	248.322	2.421	0	1	BEAF	
COc1cc(/C=C/C(C)=O)ccc1OC(C)=O	34182166	TYLPWXVVKDNRRO-SNAWJCMRSA-N	234.251	2.223	0	1	BEAF	
Cc1cnc2[nH]c(CC[C@@H](C)CC(=O)O)nc2c1	587962262	CBFFBVRGHYDKRA-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
Nc1c(F)cc(-c2nc3cnccc3[nH]2)cc1F	587134191	BEECJRQRUIQAQV-UHFFFAOYSA-N	246.220	2.485	0	1	BEAF	
COc1ccc(F)c(C(C)(C)CNC(C)=O)c1	1857557215	WNNLSRPJQMLCQO-UHFFFAOYSA-N	239.290	2.248	0	1	BEAF	
Cc1ccnc(C2=C/C(=C/N=O)C=CN2)c1	215451815	LERAGJGHRBNECM-CSKARUKUSA-N	213.240	2.498	0	1	BEAF	
O=C(OC[C@@H]1CCN2CCC[C@H]12)c1ccccc1	5086274	AGMYGUKZAHBZSD-UONOGXRCSA-N	245.322	2.328	0	1	BEAF	biogenic
COn1c2ccccc2c2cc(CO)ccc21	13383298	OGVBLMOKWOEKIO-UHFFFAOYSA-N	227.263	2.345	0	1	BEAF	biogenic
CC(C)(O)CCCCC[C@@H]1C=CC(=O)O1	14490305	RFEPDQFPTNCOBK-SNVBAGLBSA-N	212.289	2.189	0	1	BEAF	
CCCC(=O)O[C@@H](C)OC(=O)C(C)(C)C	28121377	AQBKLIODEZKAFH-MRVPVSSYSA-N	216.277	2.265	0	1	BEAF	
COc1ccc2c(c1)CC[C@@H]1[C@H]2CCC(=O)N1C	40466804	IEHRLIRLTIHPQO-UONOGXRCSA-N	245.322	2.346	0	1	BEAF	
Cc1cccc(C)c1N(C)C(=O)[C@@H](N)C(C)C	40585305	FACQQPXDJMLGBA-LBPRGKRZSA-N	234.343	2.250	0	1	BEAF	
Cc1cncc2nc([C@@H](N)C(C)(C)C)[nH]c12	587258481	DKFGBNOZROEOQC-SNVBAGLBSA-N	218.304	2.312	0	1	BEAF	
CC1(C)NNC(=S)N1c1ccc(Cl)cc1	1772625641	CIUIOEBKZXWYHQ-UHFFFAOYSA-N	241.747	2.275	0	1	BEAF	
CC(C)CC(=O)[C@H](C)OC(=O)c1ccccc1N	2356808923	ALINNRQWWIQSNM-JTQLQIEISA-N	249.310	2.429	0	1	BEAF	
CNc1cncc(-c2ccccc2NC(C)=O)n1	61929940	YIVLZLNQAFGCMK-UHFFFAOYSA-N	242.282	2.144	0	3	BEAF	
Oc1n[nH]nc1Cc1ccc2ccccc2c1	27704147	DSEXNBDWTBDEHU-UHFFFAOYSA-N	225.251	2.254	0	1	BEAF	
Cc1[nH]c(C)c2c1C(C)(C)C[C@@]2(C)C(N)=O	39215383	QCVBBDSNTPQCJO-CYBMUJFWSA-N	220.316	2.056	0	1	BEAF	
Cc1nc(Cl)sc1C[S@](C)(=N)=O	103173721	XTNVOLTXTMFOMD-GFCCVEGCSA-N	224.738	2.281	0	1	BEAF	
CC[C@H](C)[C@]1(C)SC(=O)[C@@H](C)C1=O	169719291	ZJPGEWJWFGBICK-BYULHYEWSA-N	200.303	2.270	0	1	BEAF	
CCCC(=O)N[C@H]1[C@@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@]12C	254224430	PBKXDKBOHVPXKQ-HASPGZEHSA-N	245.366	2.439	0	1	BEAF	
N=c1cc2nc(-c3occ4c3CCC4)[nH]c2c[nH]1	586905118	GVTWTUVQKQLYBF-UHFFFAOYSA-N	240.266	2.119	0	1	BEAF	
CC(C)(C)Nc1ccc([C@@H](N)N=O)nc1	957671170	FZAMQSZJHJJGJZ-VIFPVBQESA-N	208.265	2.016	0	1	BEAF	
C=CC(C)=C[C@@H]1OC(=O)C2=C[C@H](O)CC(C)(C)[C@@H]21	2356434424	QRFZVGKYQBJUGK-DRZSPHRISA-N	248.322	2.378	0	1	BEAF	
O=C1C=CC[C@@H](C[C@@H](O)C=Cc2ccccc2)O1	2356482869	VKRJUPIDWSWXJZ-KBPBESRZSA-N	244.290	2.323	0	1	BEAF	
COCC=Cc1cc(OC)c(OC)c(OC)c1	2356663145	VPDGBDIZPWZPNE-UHFFFAOYSA-N	238.283	2.372	0	1	BEAF	
NC[C@@H](O)c1ccc(O)c(C2CCCCC2)c1	27851787	PVKHKBIWVDQTOU-CQSZACIVSA-N	235.327	2.432	0	1	BEAF	
NS(=O)(=O)c1ccc(/C=C/c2ccoc2)cc1	64560454	YRYFFKLOLKJPOL-OWOJBTEDSA-N	249.291	2.097	0	1	BEAF	
CCC[C@H](C)c1cc(=O)n(C(=O)N(C)CC)o1	299863841	LQWIQCMBXAJMJM-VIFPVBQESA-N	240.303	2.265	0	1	BEAF	
C=C(NC(C)=O)c1nc2cccc(Cl)c2[nH]1	587202621	FRTSEHQDPLOTTI-UHFFFAOYSA-N	235.674	2.323	0	1	BEAF	
OC[C@H]1CCc2c1nc1cccc3c1c2CC3	587216216	WMZIXWQIEUPKSE-SNVBAGLBSA-N	225.291	2.356	0	1	BEAF	
CC1(C)Cc2ccccc2N2CCNC[C@H]21	1772642504	ZRWIQBUHNPOOGK-ZDUSSCGKSA-N	216.328	2.047	0	1	BEAF	
O=C1c2ncccc2-c2cnn(-c3ccccc3)c21	1911576061	GYEISCTYBUTUMS-UHFFFAOYSA-N	247.257	2.479	0	1	BEAF	
CC(C)[C@@]1(O)c2ccc(O)cc2[C@H](C)C[C@@H]1O	2356801402	QOORYKOAWRSQGV-BIGNPOOSSA-N	236.311	2.104	0	1	BEAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@](C)(O)[C@@H]2CC1	2356434314	MEGXIWDJXDYORB-GZNBLNABSA-N	236.311	2.045	0	1	BEAF	
COC(=O)c1cc2c3ccccc3nc-2c[nH]1	100640598	QWTPDNZHVXAYRX-UHFFFAOYSA-N	226.235	2.454	0	1	BEAF	in-vivo
N=C1N=C(O)/C(=C\c2c[nH]c3ccccc23)N1	38813133	JZCULFYPORSPJU-BJMVGYQFSA-N	226.239	2.003	0	1	BEAF	
CC(=O)CCOc1ccc2ccc(=O)oc2c1	40465349	HARMPWOXWCQCCT-UHFFFAOYSA-N	232.235	2.151	0	1	BEAF	
NC(=O)[C@H]1CCCc2c(-c3cccs3)n[nH]c21	299867912	QTCFJKQUGNXTBN-QMMMGPOBSA-N	247.323	2.043	0	1	BEAF	
CCCCCCNCC(=O)C(F)(F)F	13492596	VLSZWXFKEIUTAT-UHFFFAOYSA-N	211.227	2.288	0	1	BEAF	
Cc1cncc(Cn2nc3ccccc3c2O)c1	13820729	DVYUFMYWJWXVBO-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
Cc1cccc(-c2ccc3nnc(C)n3n2)c1	27655982	ZGCFXZBCEREMFO-UHFFFAOYSA-N	224.267	2.408	0	1	BEAF	
CN(C)C(=O)N[C@H]1CC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100897633	QOBMKVRRANLSMZ-JCIQBVFBSA-N	222.332	2.082	0	1	BEAF	in-vitro
CN(C)[C@@H]1[C@H]2CC[C@@H](C[C@@H]2O)[C@@H]1c1ccccc1	169367619	WSESHWZVUAAHCK-UVPYHEFZSA-N	245.366	2.491	0	1	BEAF	
NC(=S)N1N=C2CCCC[C@@H]2[C@@H]1c1ccco1	169722510	VWBIQNFSFHCRAW-GZMMTYOYSA-N	249.339	2.426	0	1	BEAF	
O=c1cc2n(cc1O)-c1ccccc1SC2	299866412	OWZYZCOWSAQTJY-UHFFFAOYSA-N	231.276	2.149	0	1	BEAF	
COCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587874120	UWHUHFSRINRQPR-UHFFFAOYSA-N	248.213	2.082	0	1	BEAF	
CC(C)c1ccc2cc(-c3nn[nH]n3)[nH]c2c1	1772608858	NBFUFDBJJSHZBG-UHFFFAOYSA-N	227.271	2.471	0	1	BEAF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H]3C(CO)=C[C@@H](O)[C@H]2[C@@H]13	2356798976	TVJLODKDGZDLNA-IWTMDLJTSA-N	236.355	2.214	0	1	BEAF	
COC1=Cc2ccnc3c2[C@@H]2[C@H]1N=C(C)N2C=C3	2356824171	GTDPSCDKMSGTNN-UONOGXRCSA-N	239.278	2.211	0	1	BEAF	
CC1(C)CC2=C([C](N)c3ccccc3N2)[C@H](O)C1	2356870881	DOROYVHSJCGUDQ-GFCCVEGCSA-N	243.330	2.386	0	1	BEAF	
COc1c(O)cc2ccnc3ccn(C)c1c23	13223251	OXWLOXHRHGUJMK-UHFFFAOYSA-N	228.251	2.441	0	1	BEAF	
CCCN1CCO[C@@H](c2cccc(C(=O)O)c2)C1	28957359	FTCVLMWLIHKEKE-CYBMUJFWSA-N	249.310	2.168	0	1	BEAF	
COc1ccc2c(=O)c3c([nH]c2c1)CCCC3	72109667	LSVXWLDSOHBOOX-UHFFFAOYSA-N	229.279	2.416	0	1	BEAF	
Fc1cncc(Nc2n[nH]c3cccnc23)c1	166964379	VQOCQIUPTKKXOJ-UHFFFAOYSA-N	229.218	2.236	0	1	BEAF	
C/C(O)=C(\O)c1cn(C)c2cccc(O)c2c1=O	238789778	WSSVOELYOLACNP-KPKJPENVSA-N	247.250	2.049	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3cc(Cl)cnc3[nH]2)C1	587247246	WZOXBZDZBFQFGP-POYBYMJQSA-N	236.706	2.206	0	1	BEAF	
COc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1C	587247676	XGCVDKGVQINROW-VHSXEESVSA-N	245.326	2.475	0	1	BEAF	
CCCCc1nc2nc(O)nc(O)c2cc1C	587561429	PVDWKPZFQRZQEY-UHFFFAOYSA-N	233.271	2.087	0	1	BEAF	
C(=C/n1nnc2ccccc21)\c1ccccn1	15781260	UMOVCZMOBGPKME-CSKARUKUSA-N	222.251	2.454	0	3	BEAF	
Cc1cc(/C=C2/CN3CCC2CC3)on1	13802451	WJMKWBQPBBUJHD-XFFZJAGNSA-N	204.273	2.092	0	1	BEAF	
CCC[C@H](C)ON1C(=O)c2ccccc2C1=O	103177016	POHLWGOIFCAEMN-VIFPVBQESA-N	233.267	2.403	0	1	BEAF	
NC1CCC(N[C@@H]2C[C@@H]2c2ccc(O)cc2)CC1	149621737	OBDZEWSPDTWTEU-BBNOBNGHSA-N	246.354	2.108	0	1	BEAF	
CC(=O)[C@H](O)Cc1ccc2cc(O)ccc2c1	299853788	QBALWNKUKFNSQF-CQSZACIVSA-N	230.263	2.038	0	1	BEAF	
Oc1ncnc2[nH]c(/C=C/c3ccsc3)nc12	587025083	FXRXQGCLYWHWIY-OWOJBTEDSA-N	244.279	2.290	0	1	BEAF	
COCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587400910	SJXKVKZCPAXLCR-SNVBAGLBSA-N	249.310	2.338	0	1	BEAF	
CC(=C[C@H](C)O)c1oc(=O)c(C)cc1C	2356832882	JWYRKDVOXRFLOX-JTQLQIEISA-N	208.257	2.041	0	1	BEAF	
COP(=O)(OC)[C@@H](O)/C=C/c1ccco1	1863468	NROBREGWPDWSHZ-VUHVRTRXSA-N	232.172	2.097	0	1	BEAF	
CN1CCN(c2cccc3ccoc23)CC1	13738320	WVJLZVJDZRVJOA-UHFFFAOYSA-N	216.284	2.185	0	1	BEAF	
CC[C@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O	169719289	ZJPGEWJWFGBICK-MHYGZLNHSA-N	200.303	2.270	0	1	BEAF	
O=C(O[C@@H]1C[C@H]2CCC[C@H]1N2)c1ccccc1	253635703	AKLGENRCHBXEKW-JHJVBQTASA-N	231.295	2.126	0	1	BEAF	in-vivo
Cc1cncc2nc(C3=COCC3)[nH]c12	586913473	PBIBFIFUVNHNOD-UHFFFAOYSA-N	201.229	2.028	0	1	BEAF	
COC(=O)CCN1CCc2cc(Cl)ccc21	1857761309	QMSWSUXTIHIXMI-UHFFFAOYSA-N	239.702	2.266	0	1	BEAF	
O[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12	15973894	HLJQECPHBQOBCB-HIFRSBDPSA-N	242.322	2.222	0	3	BEAF	
CC[n+]1cccc2c1CC[C@H]1[C@H](O)CCC[C@@H]21	26285287	VLNXDCRXDURMEC-NJZAAPMLSA-N	232.347	2.185	0	1	BEAF	
CN[C@@]12CC[C@@H](CN)C[C@@H]1Cc1ccccc12	27743715	ULGXUEJWMBWTEL-KYOSRNDESA-N	230.355	2.032	0	1	BEAF	
C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1	73294765	SEKAQUSPSDPIAN-NSHDSACASA-N	244.338	2.408	0	1	BEAF	
Nc1nc2ncccn2c1-c1ccc(F)c(F)c1	95567510	KLPUCZAQKMYFRL-UHFFFAOYSA-N	246.220	2.257	0	3	BEAF	
CC1=NN(C)C(=O)[C@@H](c2c[nH]c3ccccc23)C1	1857747529	RBWFHMLVHGNAJN-LLVKDONJSA-N	241.294	2.490	0	1	BEAF	
Cc1nccc2c1[nH]c1cc(OCCO)ccc12	13587091	ANFGSACSROQTSO-UHFFFAOYSA-N	242.278	2.396	0	1	BEAF	
CO[C@@H](CC(=O)O)/C(C)=C/c1csc(C)n1	14589685	MTNLUIZVDKCAMF-QBBOHKLWSA-N	241.312	2.345	0	1	BEAF	
C=C/C=C/C[C@@H](O)/C=C/C=C/C[C@H](C)O	14771774	QPSDEVHCBILQEK-ZDENOLPUSA-N	208.301	2.363	0	1	BEAF	
O=C1Nc2cc(O)ccc2/C1=C/c1ccc[nH]1	14962788	KOHKGQTZQNTGFF-WDZFZDKYSA-N	226.235	2.213	0	1	BEAF	
CC(C)NC[C@H]1CCc2ccc(O)cc2O1	13775949	LYVQVYJGNYDXHG-GFCCVEGCSA-N	221.300	2.084	0	1	BEAF	
O=C(O)c1ccc(NNC2=CCCC2)cc1	6251310	SQSUELJDXFHNNR-UHFFFAOYSA-N	218.256	2.369	0	1	BEAF	
CN1CCCC[C@@H]1CC(=O)c1ccccn1	13554214	LXGBAZQTFHNCQH-LLVKDONJSA-N	218.300	2.139	0	1	BEAF	
C=Cc1nc2nc(O)nc(O)c2cc1CCCC	587562018	XCVRLTLFQVTIFJ-UHFFFAOYSA-N	245.282	2.422	0	1	BEAF	
CCC[S@](=O)c1sc2ncccc2c1N	1772607992	XMALUYMXBHKEDQ-HNNXBMFYSA-N	240.353	2.396	0	1	BEAF	
CC(C)(C)[C@]1(O)Cc2ccccc2C(=O)O1	5714634	MMMUYWVJGFFIPF-ZDUSSCGKSA-N	220.268	2.134	0	1	BEAF	
COc1ccc(OC)c2c1CC[C@H](N(C)C)C2	5965202	GNSMSAGJMPLOQA-JTQLQIEISA-N	235.327	2.123	0	1	BEAF	
COc1ccc(OC)c2c1[C@@H]1CC[C@@H]2C[C@H]1N	100704334	LQLBCOIFBNVLGR-OPRDCNLKSA-N	233.311	2.396	0	1	BEAF	
Cc1ccc2nc3c(O)n(C)cnc-3c2c1	103540538	MKMWEKVCZYYNSN-UHFFFAOYSA-N	213.240	2.087	0	1	BEAF	
CCn1c(NC2CCC2)nc2ccsc2c1=O	299869843	VLGHUVDPAFTFQM-UHFFFAOYSA-N	249.339	2.442	0	1	BEAF	
Cc1cc(F)c2nc(-c3ncc(N)cn3)[nH]c2c1	587252993	WUXZMVCPWZZYIR-UHFFFAOYSA-N	243.245	2.050	0	1	BEAF	
C[C@H](c1nc2ccccc2s1)N(O)C(N)=O	11687904	WMWPVPCFNRZCQH-ZCFIWIBFSA-N	237.284	2.127	0	1	BEAF	
CN1CCC([C@@H]2Cc3ccccc3C2=O)CC1	13449589	MYHFJXQJXDZOAD-AWEZNQCLSA-N	229.323	2.383	0	1	BEAF	
COc1cccc(S[C@H](C)CNC(C)=O)c1	58592354	JXAUKESHFHRNAG-SECBINFHSA-N	239.340	2.312	0	1	BEAF	
Cc1cc(-c2cccnc2)ccc1C(N)=O	1239570479	XTUIUZURRUBTQT-UHFFFAOYSA-N	212.252	2.156	0	1	BEAF	
NC[C@@H]1CC[C@]2(N)c3ccccc3CC[C@H]2C1	26158689	IVGRCHWIUFCWHC-OSAQELSMSA-N	230.355	2.162	0	1	BEAF	
O=C1N[C@H]2CCCc3cc(F)ccc3[C@@H]2O1	26638639	HLMSYZRDCGYJPY-QWRGUYRKSA-N	221.231	2.312	0	1	BEAF	
CCCCc1ccnn1-c1cc(C(=O)O)ccn1	146749348	YHNFXISQPODBJA-UHFFFAOYSA-N	245.282	2.308	0	1	BEAF	
C[C@@H]1C[C@H]2O[C@@H]3[C@H]4OC(=O)C=C4[C@@H](C)[C@@]2(C)[C@@]31C	238752560	HEEYFYOVACYTBP-UJEBCUICSA-N	248.322	2.308	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cncc(Cl)c2[nH]1	586889412	NOFBJMQKZUYBJT-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
Cc1cc(C)c2[nH]c(C[C@H](C)O)nc2c1	586891826	PPKQQEYPFUSXCR-VIFPVBQESA-N	204.273	2.103	0	1	BEAF	
C[C@@H]1Cc2ccccc2C(=O)[C@@H]1n1ccnc1	27330548	GULVRXGPQLYDGX-ZWNOBZJWSA-N	226.279	2.499	0	1	BEAF	
CCC(=O)[C@@H]1[C@@H](CC)C[C@H]2CC[C@H]1N2C	253689796	PJJUIEUCPSGLBV-SBFPOUOMSA-N	209.333	2.474	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cc3cn[nH]c3cc2[nH]1	586886292	FNEJWEZCLLPHKE-CYBMUJFWSA-N	244.298	2.303	0	1	BEAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1	587234512	GNXBZIMQIQDKHS-VHSXEESVSA-N	243.310	2.029	0	1	BEAF	
Cc1ccoc1-c1ccc2c(O)nc(O)nc2n1	587560288	FDJFFRKPKBJUNM-UHFFFAOYSA-N	243.222	2.004	0	1	BEAF	
COC(C)(C)C[C@H]1NCCc2ccc(O)cc21	963353543	SFYHNTMZGQFPJR-CYBMUJFWSA-N	235.327	2.394	0	1	BEAF	
O=S1(=O)c2ccccc2Oc2cccc(O)c21	26252466	WOPRTWANTJDXOX-UHFFFAOYSA-N	248.259	2.331	0	1	BEAF	
Fc1cc([C@@H]2C[C@H]3CC[C@H]2N3)cnc1Cl	253634143	PKAQUVZVSSGSES-KHQFGBGNSA-N	226.682	2.482	0	1	BEAF	
Oc1coc2cc(Br)cnc12	957581950	JYEWTRSLTKRAEE-UHFFFAOYSA-N	214.018	2.296	0	1	BEAF	
Cc1cc([C@@H]2C[C@@H]3CC[C@H]2C3)n(O)c(=O)c1	1857556935	WBXDEEFCGDIKFC-OUAUKWLOSA-N	219.284	2.298	0	1	BEAF	
CC(=O)n1c(=S)n(C(C)=O)c2ccccc21	374460	RPOVWXFLKYIZRC-UHFFFAOYSA-N	234.280	2.492	0	1	BEAF	
CCO[C@H](C)O[C@@H](C)CO[C@H](C)OCC	33839263	TZVJNJVDGXFMCF-AXFHLTTASA-N	220.309	2.173	0	1	BEAF	endogenous,in-man
NCC1(Cc2noc(O)n2)CCCCCCC1	40873353	LALDOVDVEHQSCK-UHFFFAOYSA-N	239.319	2.007	0	1	BEAF	
c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1	63539274	QNLMLEYLZSGBHP-UHFFFAOYSA-N	239.234	2.354	0	1	BEAF	
CC[C@@H](C)NC(=O)Cc1cn(C)c2ncccc12	65155930	SQRKGHYOVIMVQR-SNVBAGLBSA-N	245.326	2.031	0	1	BEAF	
CCc1nc(C(=O)NCc2ccco2)cs1	82074750	WSWIZQXAFGCKIJ-UHFFFAOYSA-N	236.296	2.229	0	1	BEAF	
Oc1cccc2nc(-c3cnc(Cl)nc3)[nH]c12	587086226	XTYYBGQYXMRVBQ-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
Oc1nc(O)c2cc3c(nc2n1)C=CCCCC3	587561403	HGYLLKVRSXNOJJ-UHFFFAOYSA-N	243.266	2.176	0	1	BEAF	
Cc1oc(-c2ccccc2)nc1C[C@H](N)N=O	957756582	BDDIBVSZCDWBPC-LLVKDONJSA-N	231.255	2.244	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](CO)CC(C)C	2356322811	BITFKLCIIJKNRC-LBPRGKRZSA-N	225.332	2.032	0	1	BEAF	
CC1=C[C@@H]2OC(=O)[C@@H](O)[C@H]2CCC(C)=CCC1	2356723974	YLFLRVPDURMLDO-AVGNSLFASA-N	236.311	2.356	0	1	BEAF	
O=N/C(C(=O)NC1CCCCC1)=C1\C=CC=CN1	103990301	BLZSIYQQFPXLGC-VAWYXSNFSA-N	247.298	2.086	0	3	BEAF	
CC1=C[C@@H]2c3cccc(N)c3C(=O)C[C@@H]2N(C)C1	13357711	VLDWRHQRFBFPJQ-YPMHNXCESA-N	242.322	2.199	0	1	BEAF	biogenic
C[C@]12CC[C@H](O)C[C@]1(CO)CC=C1CC[C@H]12	27557572	CJVJWGNPRKZSDC-DGAVXFQQSA-N	222.328	2.256	0	1	BEAF	
Cc1cc(Cl)ccc1O[C@@H](C)c1nnn[nH]1	95330955	LVBGZOPKCMKNFD-ZETCQYMHSA-N	238.678	2.302	0	1	BEAF	
O=[N+]([O-])c1ccc2c(c1)-c1nnsc1CC2	220602094	LZEVOHGJRMKABC-UHFFFAOYSA-N	233.252	2.212	0	1	BEAF	
CC(C)(C)c1cccc2nc(COCCN)[nH]c12	587245972	IVMZWRDPARRCRE-UHFFFAOYSA-N	247.342	2.336	0	1	BEAF	
Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1	1772573824	NFUYTCBSSVZVDF-UHFFFAOYSA-N	249.701	2.486	0	1	BEAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@](C)(O)[C@@H]2CC1	2356434316	MEGXIWDJXDYORB-VBZNALHCSA-N	236.311	2.045	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@H]1[C@H](O)C2	2356770179	ZGSOLQXLLYUJKG-NJMOYASZSA-N	210.317	2.089	0	1	BEAF	
Clc1ccc2c(c1)C[C@@]1(CC2)CN=CN1	13743710	BZCNXOVTLIXDAQ-LBPRGKRZSA-N	220.703	2.199	0	1	BEAF	
CSc1nsnc1[C@H]1CN2CCC[C@H]1C2	13781719	IWRXFVQLWUGWQY-YUMQZZPRSA-N	241.385	2.069	0	1	BEAF	
C[C@H](O)c1ccc(OCCCc2c[nH]cn2)cc1	13813064	IGUJHXMMEBMLFS-NSHDSACASA-N	246.310	2.475	0	1	BEAF	
O=C1N[C@@H]2CCCc3cc(F)ccc3[C@@H]2O1	26638628	HLMSYZRDCGYJPY-MNOVXSKESA-N	221.231	2.312	0	1	BEAF	
Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1	34218059	HSTBEKFBYFHTES-LBPRGKRZSA-N	233.311	2.255	0	1	BEAF	
C[C@H](O)[C@H](C)OC(=O)/C=C/c1ccccc1	143773980	BRGBDGARGSNVOD-WRSFFWLLSA-N	220.268	2.012	0	1	BEAF	
C=CC(=O)OCCO[C@@H]1[C@H]2CC[C@H]1[C@@H]1CC=C[C@H]21	473090221	VPQCXNHTQSRYAT-WHRXGGIHSA-N	248.322	2.333	0	1	BEAF	
CC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446439	WVALDXGUMRTILD-UWVGGRQHSA-N	218.252	2.221	0	1	BEAF	
COc1cccc(-c2ccc(=O)n(C)c2)c1	1239521078	WBOQDJCUHPQCRG-UHFFFAOYSA-N	215.252	2.061	0	1	BEAF	
O=C1C(O)=C(c2ccc(F)cc2)[C@H]2CCCCN12	1857767233	DQFXBNZUSAIPBB-LLVKDONJSA-N	247.269	2.490	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)[C@]2(C)CO	2356464745	SQXVZDRBDNDKLQ-HBJVGIJOSA-N	240.343	2.373	0	1	BEAF	
Cc1cc2c(c(C)c1CC(=O)O)C(=O)[C@H](C)C2	6070267	UYEZJDNVWNIIKS-MRVPVSSYSA-N	232.279	2.305	0	1	BEAF	endogenous,in-man
O[C@H]1c2c(F)cccc2N=C2CCCCN21	61945392	UGPPJDBSDVDSDI-LBPRGKRZSA-N	220.247	2.346	0	3	BEAF	
CCC(=O)C[C@@H]1C=C[C@H](C[C@H](O)CC)CN1C	2356529896	VVEWLZHGCXGOCI-FRRDWIJNSA-N	239.359	2.003	0	1	BEAF	
CC1=C2CC3=C(CO)[C@@H]4C[C@H]4[C@@]3(C)C=C2OC1=O	2356680645	PLVKLASSLIRTSB-ZVWUFJHRSA-N	244.290	2.092	0	1	BEAF	
COc1ccc([C@@H]2CC=CC(=O)O2)cc1	72124354	WNBWMTCTFGOGEM-NSHDSACASA-N	204.225	2.239	0	1	BEAF	
CN[C@@H](C)C(=O)Nc1nsc2ccc(C)cc12	40407702	MVHKKCJVIRPWPW-QMMMGPOBSA-N	249.339	2.151	0	1	BEAF	
CCOCCC(=O)c1ccc(O)c(OC)c1	13341301	FZNMZQOIQMBXQC-UHFFFAOYSA-N	224.256	2.010	0	1	BEAF	
COc1ccc(C)c2c1CC[C@@H](CN(C)C)C2=O	169319310	AVSMSSVODLZOQW-NSHDSACASA-N	247.338	2.310	0	1	BEAF	
CCC(=O)NCCn1ccc2cc(OC)ccc21	13763011	BQFIYLRCWYOYJV-UHFFFAOYSA-N	246.310	2.176	0	1	BEAF	
CON(C)CCc1c[nH]c2ccccc12	25984101	OIGMDEYAJRIIGU-UHFFFAOYSA-N	204.273	2.204	0	1	BEAF	
C=Cc1ccc(-c2nc3nc(=N)[nH]cc3[nH]2)cc1	586882160	VFVVJAREQRMYTG-UHFFFAOYSA-N	237.266	2.075	0	1	BEAF	
COc1cncc2nc([C@H](C(C)C)N(C)C)[nH]c12	587198981	UEMGDEVXTQMTQF-LBPRGKRZSA-N	248.330	2.225	0	1	BEAF	
Nc1cncc(-c2nc3cc(Cl)ncc3[nH]2)c1	587254703	VMIFGZMODIETEI-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
CC[C@H](C=C[C@]1(C)C[C@H](O)C(=O)O1)C(C)C	2356500604	YOVOSAKDAZXQLZ-NTZNESFSSA-N	226.316	2.291	0	1	BEAF	
CCCc1cc(=O)c2c(O)cc(O)cc2o1	6381623	VNMQMINAFBHHBP-UHFFFAOYSA-N	220.224	2.157	0	1	BEAF	biogenic,in-vitro
CCC(=O)OCC[C@@H]1CC(CC)(CC)C(=O)O1	103288047	SUUJAHVJOCEZPP-SNVBAGLBSA-N	242.315	2.452	0	1	BEAF	
CN1CC[C@]2(CCCc3c(O)cccc32)C1	27737771	KBNGKEIWECJHLZ-CQSZACIVSA-N	217.312	2.302	0	1	BEAF	
N#CN1CC[C@H](CCc2ccccc2)C1	66074042	OWHQGUFRPCWXJH-ZDUSSCGKSA-N	200.285	2.422	0	1	BEAF	
CNC1=Nc2c(OC(C)C)cccc2[C@H](C)N1	29131432	PGMNDAZLZGOWHP-VIFPVBQESA-N	233.315	2.345	0	1	BEAF	
Cc1cccc(C)c1N1CN2CCC[C@H]2C1=O	40834884	GKUMGUUVSHJTIU-LBPRGKRZSA-N	230.311	2.072	0	1	BEAF	
Cc1nccc2[nH]c([C@@](C)(O)C(C)C)nc12	586887490	IRGRJSQOZLISRZ-LBPRGKRZSA-N	219.288	2.130	0	1	BEAF	
Fc1ccc(Nc2cc3nc[nH]c3cn2)nc1	1857762761	ROAPHLZEMSOCSY-UHFFFAOYSA-N	229.218	2.236	0	1	BEAF	
CCOC(=O)[C@H]1Nc2ccccc2[C@H]2OCC[C@@H]12	5499724	YDUVBBPJXPHEIM-WCFLWFBJSA-N	247.294	2.121	0	1	BEAF	
CCN(C)C(=O)Oc1cccc2c1CC[C@@H]2N	13492230	VMEAVLRQBIRDKD-NSHDSACASA-N	234.299	2.083	0	1	BEAF	
CC(C)[C@H]1O[C@@H](C)Cc2nc(S)nc(O)c21	169302582	QAPFBRIUCJMIHT-IMTBSYHQSA-N	240.328	2.129	0	3	BEAF	
CC[C@@H](O)Cc1cc(=O)c2c(C)cc(O)cc2o1	205698523	FOKOBFCBZWKZRF-SECBINFHSA-N	248.278	2.120	0	1	BEAF	
Fc1c(F)c(F)c(C2=CCNC2)c(F)c1F	28873866	YEPBHESERKIHDN-UHFFFAOYSA-N	235.155	2.369	0	1	BEAF	
CCCCCC[C@H]([C@@H](C)O)n1cnc(CO)c1	34633636	CDVIUGQUHCYOPP-DGCLKSJQSA-N	240.347	2.268	0	1	BEAF	
COC(=O)C1=C(c2ccco2)C[C@H]2CC[C@H]1O2	101501303	NPIGZCKXEPXDPK-LDYMZIIASA-N	234.251	2.158	0	1	BEAF	
COc1cc2c3c(c1)O[C@@](C)(CF)[C@@H](C2)C3=O	587424910	XREYSWRKDSOMED-ZANVPECISA-N	236.242	2.171	0	1	BEAF	
Oc1cc(O)cc([C@H]2Cc3c(O)cccc3O2)c1	2356469180	CPXOZQYTSWWDTQ-CQSZACIVSA-N	244.246	2.480	0	1	BEAF	
CCCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2	13492200	OGCSBPXIKACNKA-CYBMUJFWSA-N	248.326	2.473	0	1	BEAF	
CCCC[C@@H]1CN(c2ccccc2)NC(=O)N1	13759057	FGTVXKACRZAANT-LLVKDONJSA-N	233.315	2.280	0	1	BEAF	
Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O	14814534	PXARQQJNWNAKGO-UHFFFAOYSA-N	244.246	2.343	0	1	BEAF	
C[C@@H]1OC[C@H]2S[C@]3(CCO[C@@H]3C)S[C@@H]12	38613546	KKEFRICKADNKCV-LOLPMWEVSA-N	232.370	2.127	0	1	BEAF	in-man
CC(C)(C)/N=c1\c(N)c(O)oc2ccccc12	101721982	BBKQKGURHYEGDQ-PTNGSMBKSA-N	232.283	2.420	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@@H]3O[C@H]3C)nc12	586917990	ZDXVZUSMGANJGE-YLWLKBPMSA-N	223.663	2.380	0	1	BEAF	
Clc1ncc(-c2nc3ncc[nH]c-3n2)s1	587023427	PSXKDPXKUYECMP-UHFFFAOYSA-N	237.675	2.081	0	1	BEAF	
OCCCc1cc2c3c(cccc3n1)CC2	587215709	SLUNJHAUHUOHAK-UHFFFAOYSA-N	213.280	2.258	0	1	BEAF	
CCOC(=O)Cc1nc2ccc(F)c(C)c2[nH]1	587777791	XVBVKEFYGPSVAH-UHFFFAOYSA-N	236.246	2.116	0	1	BEAF	
N[C@@H](Cc1ccc(Br)cc1)N=O	957579802	DPDNIYCONOUREI-MRVPVSSYSA-N	229.077	2.043	0	1	BEAF	
C[C@H](CCc1ccccc1)N1CCOC1=O	230512739	CMNFHSRMZHCHEF-LLVKDONJSA-N	219.284	2.460	0	3	BEAF	
N#C[C@@H]1C(=O)C=C(O)C[C@H]1c1ccccc1	3845952	DDTLDLNMDFJQSI-RYUDHWBXSA-N	213.236	2.325	0	1	BEAF	biogenic
COc1cc2cc[n+]3c(c2cc1OC)CCC3	13410671	BHUXEEVRLQFWKE-UHFFFAOYSA-N	230.287	2.091	0	1	BEAF	
CC(=O)OCc1ccnc2ccccc12	14684890	YQGKFVAFSFITNR-UHFFFAOYSA-N	201.225	2.298	0	1	BEAF	
COc1cc2cc(C(=O)O)ccc2c(OC)c1O	14815391	VVDSTIJVPBCANN-UHFFFAOYSA-N	248.234	2.261	0	1	BEAF	
Sc1[nH]cnc2c3ccccc3nc1-2	100656536	SZTWKERDDMHBQK-UHFFFAOYSA-N	201.254	2.351	0	1	BEAF	
CN(C)C[C@H]1CCc2sccc2C1=O	299830498	WZZFNPAJZCANAC-MRVPVSSYSA-N	209.314	2.055	0	1	BEAF	
COC(=O)c1ccc2nc(C3=COCC3)[nH]c2c1	586911862	AHRCFMPKBGBGLE-UHFFFAOYSA-N	244.250	2.111	0	1	BEAF	
N[C@H](c1ccsc1)c1nc2cc(F)cnc2[nH]1	587025680	PMXNURFHBCNQFK-SECBINFHSA-N	248.286	2.207	0	1	BEAF	
N[C@@H](c1nc2ccnc(Cl)c2[nH]1)C1CC1	587255256	ANLAJQJAARZZSG-SSDOTTSWSA-N	222.679	2.021	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)C[C@@]1(C)C2(C)C	2356534727	PNMNBRKTNJSELE-ICUOPCATSA-N	240.343	2.371	0	1	BEAF	
COc1ccc2sc3c(c2c1)NCCNC3=O	2980	YLQOELRYUQBERL-UHFFFAOYSA-N	248.307	2.065	0	1	BEAF	
CN(C)CCn1ccc2cc(F)c(F)cc21	13586849	WRKQSUFFRMEWEJ-UHFFFAOYSA-N	224.254	2.481	0	1	BEAF	
NC1=N[C@H](CC2=Cc3ccccc3CC2)CO1	13862075	BNCBCRBRCBDEDS-CYBMUJFWSA-N	228.295	2.120	0	1	BEAF	
COc1ccc(CC(=O)c2ccco2)cc1O	26654257	JNLUUHFUKYIGOO-UHFFFAOYSA-N	232.235	2.419	0	1	BEAF	
CC(C)(c1cccnc1)[C@@H](N)c1cccnc1	29550757	COOQBHJUNJAEJS-ZDUSSCGKSA-N	227.311	2.454	0	1	BEAF	
CN(C)Cc1cc2c3c(cccc3n1)CC2	587214400	ZDQJBFQDGNMPFI-UHFFFAOYSA-N	212.296	2.395	0	1	BEAF	
CCc1ccc(CCc2nc(O)cc(O)n2)cc1	653825404	NSARQZQFIUDSFI-UHFFFAOYSA-N	244.294	2.235	0	1	BEAF	
C[C@H]1NCCN2CC(C)(C)c3cccc1c32	1911574470	VICUMZMWGJDIHV-SNVBAGLBSA-N	216.328	2.448	0	1	BEAF	
COC(=O)C=CC=Cc1ccc2c(c1)OCO2	2356543899	VOZJBFJHMHRLDN-UHFFFAOYSA-N	232.235	2.158	0	1	BEAF	
CCOc1cccc2c1C[C@H](NC(C)=O)CC2	13781229	NECPKIHIKZXSEG-GFCCVEGCSA-N	233.311	2.079	0	1	BEAF	
Cc1cnc2[nH]c3cnc(C(=O)O)cc3c2c1	28867920	GWVBRDITMOKCCX-UHFFFAOYSA-N	227.223	2.118	0	1	BEAF	
Nc1nnc2cc(-c3ccccc3)ccc2n1	40576452	PCKQPBQSUNWING-UHFFFAOYSA-N	222.251	2.274	0	1	BEAF	
On1ncc(C2CCNCC2)c1-c1ccccc1	49089377	VDMSNGMYNVTHDD-UHFFFAOYSA-N	243.310	2.254	0	1	BEAF	
O=C(/C=C/c1ccc(O)cc1O)N1CCCCC1	114543382	UKQCAEMYGCOWGZ-FNORWQNLSA-N	247.294	2.124	0	1	BEAF	
CCc1nc(N)nc(N)c1-c1ccccc1C	138258869	DWTPCJSNTREMRU-UHFFFAOYSA-N	228.299	2.179	0	1	BEAF	
O=C(O)c1c(O)cc2c([nH]c3ccccc32)c1O	473113718	KLGDGZYGRLYLRC-UHFFFAOYSA-N	243.218	2.431	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1	586916951	IYXGNLNIMUDPGI-MHTLYPKNSA-N	243.188	2.437	0	1	BEAF	
C[C@H](CCc1nc2ccc(O)cc2[nH]1)CC(=O)O	587962711	JDKIXPYFDRHVOH-MRVPVSSYSA-N	248.282	2.312	0	1	BEAF	
CN(C)c1ccc(-c2nnc3ccccn23)cc1	1857549981	HQSSJHOGFSLGJG-UHFFFAOYSA-N	238.294	2.462	0	1	BEAF	
CCc1nn(CC)c(=O)c2ccsc12	1857638281	NMGHOVPCTPPUHR-UHFFFAOYSA-N	208.286	2.040	0	1	BEAF	
CCCCc1nc(-c2ccncc2)cc(=O)[nH]1	103245673	XKFAKPKBVZBZRX-UHFFFAOYSA-N	229.283	2.175	0	1	BEAF	
CO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73310479	WISNWCFAUUXHCB-SRVKXCTJSA-N	210.273	2.017	0	1	BEAF	
Fc1ccc(-n2cc(-c3ccccn3)nn2)cc1	72160074	WPXXBGQWUDJFBF-UHFFFAOYSA-N	240.241	2.468	0	1	BEAF	
COc1nn2cc(-c3ccc(O)cc3)nc2s1	1772603230	JBXSYCZGRQOQRB-UHFFFAOYSA-N	247.279	2.172	0	1	BEAF	
Nc1ccc2nc3c(nc2c1)C(=O)c1ccccc1-3	1636754	DLFOCGCKKMRJQI-UHFFFAOYSA-N	247.257	2.423	0	1	BEAF	
Fc1ccc(Cc2ncon2)c(Cl)c1	9607226	UVYQOCHJSBSGKA-UHFFFAOYSA-N	212.611	2.453	0	1	BEAF	
C[C@@H]1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1	653719123	WBCONKPHYUGGFA-YXYQAXARSA-N	230.263	2.340	0	1	BEAF	
N[C@H](Cc1nc(-c2ccc(O)cc2)cs1)N=O	958043827	IONFXHWPZNRBFZ-JTQLQIEISA-N	249.295	2.109	0	1	BEAF	
C[C@@H](/C=C\Oc1ccc(CCCO)cc1)CO	1772646587	FGRPOZXQVGHQOB-CUZBXDDWSA-N	236.311	2.132	0	1	BEAF	
CC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12	2356328641	YGAZFGCBVZLCRF-DOMZBBRYSA-N	246.306	2.482	0	1	BEAF	
CCCC[C@H](O)C=CC[C@H]1OC(=O)C[C@H]1C	2356500619	YDPPBENWUYMGNZ-GRYCIOLGSA-N	226.316	2.435	0	1	BEAF	
COc1c(C(=O)O)ccc2c1CCC(C)(C)O2	3979022	LJMFGBZVIQCIAV-UHFFFAOYSA-N	236.267	2.497	0	1	BEAF	biogenic,in-vitro
CSc1nc2cc(Cl)ccc2c(=O)n1C	26184710	GVWZJMIVIYHHOU-UHFFFAOYSA-N	240.715	2.309	0	1	BEAF	
CCN(C)CCc1ccc(Br)nc1	28526930	ABEWROGWCWJQBC-UHFFFAOYSA-N	243.148	2.338	0	1	BEAF	
CC(=O)c1nc(-c2ccc(C)cc2)oc1N	72114776	FZVARLXLOBXMBE-UHFFFAOYSA-N	216.240	2.435	0	1	BEAF	
C/C(=C\c1ccccc1)[C@@H](O)C(C)(C)O	165992744	FQJOZKJBYHVICA-BZYZDCJZSA-N	206.285	2.222	0	1	BEAF	
CC[C@H](O)c1nc2cncc(Cl)c2[nH]1	586900757	LQHQOWSMTWKPLH-ZETCQYMHSA-N	211.652	2.055	0	1	BEAF	
CCOCCOCc1nc2c(C)nc(C)cc2[nH]1	587778288	JLFKZJLQRDRKPN-UHFFFAOYSA-N	249.314	2.128	0	1	BEAF	
CCOC(=O)[C@]1(C)CC[C@@]2(c3ccccc3)O[N@]12	1857536582	AVOITBHUDXJYIJ-SOUVJXGZSA-N	247.294	2.202	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](CO)C[C@@H](C)CC	2356324821	UIQVERVYMJRCAG-AAEUAGOBSA-N	239.359	2.422	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@H](C=C[C@@](C)(O)[C@@]2(C)C(=O)O)C1	2356334949	QGAODQMXOPDFLY-JIFFNSBPSA-N	238.327	2.451	0	1	BEAF	
C[C@]12N[C@](O)(Cc3ccccc31)c1ccccc12	27888323	QXTJCDWOZBLHNY-HOTGVXAUSA-N	237.302	2.255	0	1	BEAF	
Fc1cccc(-n2nncc2-c2ccncc2)c1	26166041	BDBARRDUDFTZAB-UHFFFAOYSA-N	240.241	2.468	0	1	BEAF	
CCCCCC[C@H](C(=O)OC)[C@@H](C)C(=O)O	28566750	KFEGUFJZDHBZPK-ZJUUUORDSA-N	230.304	2.467	0	1	BEAF	
C[C@@H]1CC(=O)N2CCC[C@H]3C(=O)CC(=C3CC2)C1	2356435159	TYOYRTKTBOXLDO-GXFFZTMASA-N	247.338	2.314	0	1	BEAF	
CCN(CC)C[C@H]1CN1Cc1ccccc1	66075221	ROCOLALRGOGREI-LBAUFKAWSA-N	218.344	2.213	0	1	BEAF	
COc1nccc2nc([C@@H](O)CC(C)C)[nH]c12	586901057	NSLJRRWXHUONNW-VIFPVBQESA-N	235.287	2.046	0	1	BEAF	
Cc1ccc(O)c2c1CC(C)(C)OC2=O	1857570592	AIDMPOVRANFQFJ-UHFFFAOYSA-N	206.241	2.192	0	1	BEAF	
O=C(Oc1cncc(Cl)c1)c1ccc[nH]1	28636944	SLAORNCHZXPTDC-UHFFFAOYSA-N	222.631	2.282	0	1	BEAF	
CC1=CC[C@@H](CO)C(C)=C[C@H]2COC(=O)C2=CC1	2356639212	IEQCBKLSPIEMGL-STQMWFEESA-N	248.322	2.381	0	1	BEAF	
CC(=O)OC[C@H](c1ccccc1)[C@H]1CCCCN1	64510391	CVQUKTCWORJAAJ-HUUCEWRRSA-N	247.338	2.475	0	1	BEAF	in-vivo
Cn1c2ccccc2c(=O)n1-c1ccccc1	35855333	KTQUQXNSBOKXEV-UHFFFAOYSA-N	224.263	2.329	0	1	BEAF	
CCCc1ccc(O[C@H](C)CO)c(OC)c1	238764562	WVXUSUJRXTZMMW-SNVBAGLBSA-N	224.300	2.407	0	1	BEAF	
CN[C@]12CC[C@H](CO)C[C@H]1Cc1ccccc12	299805734	AKPWVFNIKACKQW-CORIIIEPSA-N	231.339	2.066	0	1	BEAF	
C[C@@H]1c2nc3nc(O)nc(O)c3cc2CC[C@H]1C	587562209	RVOFPLHNKIFKJY-RQJHMYQMSA-N	245.282	2.122	0	1	BEAF	
CC(=O)Oc1ccc([C@H]2CCCC(=O)O2)cc1	14723969	PUWAAVQBYHDPOP-GFCCVEGCSA-N	234.251	2.380	0	1	BEAF	biogenic,in-vitro
CCCCCCC(=O)[C@@H](O)C(F)(F)F	26837348	PZYDZGXIVJRTOW-MRVPVSSYSA-N	212.211	2.449	0	1	BEAF	
CCCC(=O)NC[C@@H]1Cc2ccc(OC)cc21	26992672	QWJALEIUJNONIK-NSHDSACASA-N	233.311	2.251	0	1	BEAF	
CCCn1nc(C)c2c(C)cc(=O)oc21	27626951	BLFHHLMVFOERGX-UHFFFAOYSA-N	206.245	2.016	0	1	BEAF	
C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C	28250400	GWRXGSVCPYKRNL-CAJTZJJPSA-N	237.343	2.369	0	1	BEAF	
C[C@H]1NC(NCC(F)F)=Nc2ccccc21	29131326	HVYYTVHNGHRTJO-SSDOTTSWSA-N	225.242	2.193	0	1	BEAF	
CCN1CCO[C@H]2c3ccccc3CC[C@H]21	29339383	NPVDDTAIFUHPJI-KGLIPLIRSA-N	217.312	2.395	0	1	BEAF	
Nc1ncnc2[nH]c(Sc3ccccc3)nc12	45245123	ZSBBLYSEUFGUNW-UHFFFAOYSA-N	243.295	2.086	0	1	BEAF	
CN(C)C(=O)Oc1cc(C2CCCC2)on1	299863573	LCTKLBIKLDIDCL-UHFFFAOYSA-N	224.260	2.393	0	1	BEAF	
C[C@@H](O)Cc1nc2cc(Cl)cc(F)c2[nH]1	586889063	DWPBHLBUWIMPAV-RXMQYKEDSA-N	228.654	2.279	0	1	BEAF	
Cc1nccc2[nH]c(CC[C@@H](C)CC(=O)O)nc12	587963431	WEOIDBSZKMJHSW-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
CCCc1oc(CCCO)c(C(=O)O)c1C	1772611965	GIERDBJRLSTKTD-UHFFFAOYSA-N	226.272	2.164	0	1	BEAF	
Nc1ccc(OCC(=O)O)c(-c2ccccc2)c1	71340778	FSPGXUZKGQSBKT-UHFFFAOYSA-N	243.262	2.399	0	1	BEAF	
O[C@H]1c2ccccc2[C@@H]2N[C@@H]1c1ccccc12	100649301	IMCJXWYFNKLZSJ-KFWWJZLASA-N	223.275	2.467	0	1	BEAF	
NC1CCC(N[C@H]2C[C@@]2(F)c2ccccc2)CC1	150137021	WGTSRMDFUQLHJX-PFSRBDOWSA-N	248.345	2.483	0	1	BEAF	
Cc1ccc(CNC(=O)n2cc(C)cn2)cc1	299828660	OKJVNOWCJVMVGT-UHFFFAOYSA-N	229.283	2.258	0	1	BEAF	
N[C@H](N=O)c1cccc(OCc2cccnc2)c1	958538218	ZXGNOGABQBHRHD-CYBMUJFWSA-N	243.266	2.384	0	1	BEAF	
CCCN1Cc2cccc3nnn(c23)C[C@H]1C	6380315	YYXDPSDTVPZYQQ-SNVBAGLBSA-N	230.315	2.045	0	1	BEAF	
Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)[C@@H](C)C2=O	13455147	RXIJESYGXYMNGH-LDYMZIIASA-N	233.267	2.001	0	1	BEAF	
N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]24)[C@]1(c1ccccc1)[C@@H]35	27986852	OPWWFTVBORMGFH-USOZKGEMSA-N	237.346	2.413	0	1	BEAF	
Oc1c2nnnc-2oc2ccc3c(c12)CCCC3	101263643	AQSGOECVZHUDCZ-UHFFFAOYSA-N	241.250	2.307	0	1	BEAF	
CN(C)CCC1=C[N+](=O)c2ccccc21	238733000	LASXGMWKUYCRSJ-UHFFFAOYSA-N	203.265	2.403	0	1	BEAF	
C=C1C=C(C)n2nc(O)c(Br)c2N1	957569335	YXSIDJGBZZRSJU-UHFFFAOYSA-N	242.076	2.151	0	1	BEAF	
N[C@H](N=O)c1ccccc1CN1CCCCC1	957737286	AFUITGSMYVKJLN-CYBMUJFWSA-N	233.315	2.396	0	1	BEAF	
CCCNc1ncnc2c1ncn2CC1CC1	26946281	KNKCNNGWWCPEDM-UHFFFAOYSA-N	231.303	2.058	0	1	BEAF	
CN1C[C@@H]2CC(c3cccnc3)=C[C@@H](C2)C1	95571633	PWXQAVZNBKKQOF-NEPJUHHUSA-N	214.312	2.437	0	1	BEAF	
CCOC(=O)/C=C/C=C/CCC[C@@H](C)O	211995842	LTHMZLZFQXPZHS-PQLLMMHWSA-N	212.289	2.213	0	1	BEAF	
Cc1[nH]c2c(C(=O)O)cccc2c1CN(C)C	587638175	NIFYHJITFAPBSJ-UHFFFAOYSA-N	232.283	2.236	0	1	BEAF	
C[C@H]1CC[C@@]2(CC1=O)NCCc1ccc(O)cc12	963327869	AWOKAZURXCDGPY-BONVTDFDSA-N	245.322	2.122	0	1	BEAF	
C[C@]12CCN[C@]1(C)N1CCCc3cccc2c31	2356739066	YTJAZEBZSYPORF-HUUCEWRRSA-N	228.339	2.420	0	1	BEAF	
CC(C)(O)CCC[C@@H]1C[C@H]1CC(=O)O	2356798297	PBXVPNFFTUVJNS-BDAKNGLRSA-N	200.278	2.038	0	1	BEAF	
CCCCCC[C@@H]([C@H](C)O)n1nccn1	12405534	SZPCWFFLUKBHMF-QWRGUYRKSA-N	211.309	2.170	0	1	BEAF	
COc1ccc2c(c1)C=C(C[C@H]1CN=CN1)CC2	13862066	YCIJYNVFOZVYJT-AWEZNQCLSA-N	242.322	2.415	0	1	BEAF	
CCCN[C@@H]1CCc2c(C(N)=O)cccc2[C@@H]1C	27746249	XVXOZBBKIJFJRK-IINYFYTJSA-N	246.354	2.203	0	1	BEAF	
COc1ccc(CCN(N)CC(C)C)cc1	64485603	OSCSOCYOPLCFBM-UHFFFAOYSA-N	222.332	2.069	0	1	BEAF	
CCC[C@@H]1C[C@@H](/C=C/OC(C)=O)C=C[C@H]1O	85486914	WTLRXUDXUDRVAR-MABIMBCCSA-N	224.300	2.417	0	1	BEAF	biogenic,in-vitro
CC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12	139734225	GZYSVGWNLDGWPZ-WOPDTQHZSA-N	225.332	2.060	0	1	BEAF	
CCO[C@H](O)/C=C/C=C/CCCC(C)=O	238788395	LKYPGHVBAHETHH-NCMRCBJQSA-N	212.289	2.213	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CC=C[C@@](C)(O)CO	2356382139	NWCZPRKNIWRXKX-HCRJTNDUSA-N	236.355	2.358	0	1	BEAF	
Cn1cnc2c(=O)sc3ccccc3c21	1030196	BULGGWHIONMKNU-UHFFFAOYSA-N	216.265	2.148	0	3	BEAF	
CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3	118734752	KBTGZHKNGKUQBB-UHFFFAOYSA-N	244.294	2.285	0	1	BEAF	
CC=CC(=O)OC[C@H]1CCCN2CCCC[C@@H]12	2356737750	BYZXGBSVTUJAKJ-OLZOCXBDSA-N	237.343	2.370	0	1	BEAF	
CC(=O)OC[C@H](OC(C)=O)c1ccc(C)s1	2356782335	DTHPJWPRPJTZOC-JTQLQIEISA-N	242.296	2.224	0	1	BEAF	
O=C1c2ccccc2[S@@](=O)N1c1ccccc1	253898144	QOMHFTHJJLXALW-QGZVFWFLSA-N	243.287	2.370	0	1	BEAF	
CCc1n[nH]cc1-c1ccc2ncnc(O)c2c1	1857767477	XUHMCCMZFGPLIV-UHFFFAOYSA-N	240.266	2.288	0	1	BEAF	
C[C@H]1C(=O)S[C@](C)(CC2CCC2)C1=O	169719283	UELGQCGMOREKAK-RDDDGLTNSA-N	212.314	2.414	0	1	BEAF	
c1ccc(-c2ccc(OC[C@@H]3CCN3)cn2)cc1	26668433	JYIHDVCEUIUYQH-ZDUSSCGKSA-N	240.306	2.489	0	1	BEAF	
Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C	29462583	BSYBIDOMESHVSC-UHFFFAOYSA-N	239.278	2.008	0	1	BEAF	
Cc1ccc(OCC2=NCCO2)c(C)c1	40973682	OVBWERNGPUZOOA-UHFFFAOYSA-N	205.257	2.111	0	1	BEAF	
CCN[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]5[C@H]3C[C@H]2[C@@H]5[C@]41C	169338591	PICQZWRBGKFMON-NMJJXLNGSA-N	203.329	2.132	0	1	BEAF	
C[C@]1(C/C=C/[C@@](C)(O)CO)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238760908	NWCZPRKNIWRXKX-LFFMMMRMSA-N	236.355	2.358	0	1	BEAF	
Nc1ncc(-c2ccncc2)c(C2CCC2)n1	299826333	GVWXAVYDALGOJT-UHFFFAOYSA-N	226.283	2.388	0	1	BEAF	
CC(C)Oc1ccc2nc(C[C@@H](C)O)[nH]c2c1	586891841	PZJNCIDHRMASHA-SECBINFHSA-N	234.299	2.273	0	1	BEAF	
CC[C@H](O)c1nc2cc(C(F)(F)F)ncc2[nH]1	586900374	HOJPWVOOFPYZER-ZETCQYMHSA-N	245.204	2.420	0	1	BEAF	
Cc1c(F)ccc2nc([C@H](N)[C@@H](C)F)[nH]c12	587122349	DMVKXHCVEFEHSI-HZGVNTEJSA-N	225.242	2.368	0	1	BEAF	
Cc1cncc2nc(-c3c(N)cccc3O)[nH]c12	587249240	FPOSZPRAHJXEJW-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
COc1cc2c(cc1OC)/C(=C/Cl)NCC2	957584882	MKRCRGPQIKUPOP-YFHOEESVSA-N	239.702	2.387	0	1	BEAF	
N[C@H]1CC[C@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1	1857537271	ZTKCSLQDGIDFQN-RHMLRGBNSA-N	242.366	2.184	0	1	BEAF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)CC[C@H]1C	2356732385	BMWZYFCNOPNYRR-QRTLGDNMSA-N	212.289	2.189	0	1	BEAF	
CCNC1=NN=C(c2ccc(C)cc2)CS1	5866200	BRGRGPPMJJSGBO-UHFFFAOYSA-N	233.340	2.411	0	3	BEAF	aggregator
Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1	6499392	JWOSTXNRDXXHPH-UHFFFAOYSA-N	225.251	2.022	0	3	BEAF	
Cc1cc(C)c2c(n1)sc1n[nH]nc12	4626114	ZVZDHKQMGCTKHX-UHFFFAOYSA-N	204.258	2.184	0	1	BEAF	
COc1cc2c(c(OC)c1)C(C)=N[C@H](C)C2	6441794	GZBGZFKNOCVESD-MRVPVSSYSA-N	219.284	2.457	0	1	BEAF	biogenic
CC(C)CNC[C@H]1CCc2ccc(O)cc2O1	13775950	SQAQEPLVGLAOHM-CYBMUJFWSA-N	235.327	2.331	0	1	BEAF	
O=c1oc(NCC(F)(F)F)nc2ccccc12	13779162	APYJVSFAGHRWFY-UHFFFAOYSA-N	244.172	2.162	0	1	BEAF	
CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O	14587623	YTPJSSUCMUKHHN-QEPQOOGFSA-N	210.317	2.277	0	1	BEAF	
Cc1nc2cnc(-c3ccc(O)cc3)cn2c1O	26394169	XMXZHKLKAVLESB-UHFFFAOYSA-N	241.250	2.116	0	1	BEAF	
C[C@@H]1CCCn2c1nc1c(c2=O)CCCC1	29325542	BVFLPWVDXRKAAA-SECBINFHSA-N	218.300	2.019	0	1	BEAF	
c1nc(COC[C@H]2C[C@@H]3CC[C@@H]2C3)c[nH]1	100844702	XKIJLFDRWKVEML-GMTAPVOTSA-N	206.289	2.363	0	1	BEAF	
Clc1ncc(-c2nc3cccnc3[nH]2)cn1	587084988	LYLRBIPKJGPKAF-UHFFFAOYSA-N	231.646	2.068	0	1	BEAF	
CCCc1c(O)ccc2c1OC1(COC1)CC2=O	587484672	HGOPORSSRZSXHV-UHFFFAOYSA-N	248.278	2.079	0	1	BEAF	
COc1cc(C(=O)O)cc(C)c1C=C[C@H](C)O	2356610755	WXRCGZDELRTFHW-VIFPVBQESA-N	236.267	2.096	0	1	BEAF	
CC1=CC[C@H](CO)C(C)=C[C@@H]2COC(=O)C2=CC1	2356639209	IEQCBKLSPIEMGL-CHWSQXEVSA-N	248.322	2.381	0	1	BEAF	
CC(=O)OCC(C)=CCCC(C)=CC(=O)O	2356825360	HCUCMKNWPMMUAE-UHFFFAOYSA-N	226.272	2.307	0	1	BEAF	
Oc1cc(O)c2c(c1)C[C@H](O)c1cccc(O)c1-2	13480405	XRFGLLVZUBPGEJ-NSHDSACASA-N	244.246	2.060	0	1	BEAF	
CCc1nc(C)c2c(N)nc3ccccc3n12	13824044	NKDASQNNUVDRGG-UHFFFAOYSA-N	226.283	2.336	0	1	BEAF	
Fc1ccccc1-c1noc(N2CCCC2)n1	21630001	QLYHRNMRMGLPKX-UHFFFAOYSA-N	233.246	2.476	0	1	BEAF	
CCN1c2ccc(Cl)cc2C[C@H]1C1=NCCN1	28015046	UCXJMUARDWIJSJ-LBPRGKRZSA-N	249.745	2.093	0	1	BEAF	
CCC1(CC)C(=O)N(Cc2ccccc2)C1=O	29134286	FWKVKYCYDHDEBH-UHFFFAOYSA-N	231.295	2.362	0	1	BEAF	in-vivo
O=C1CCC[C@H]1n1cc(-c2ccc(F)cc2)nn1	66252635	FFTSTINAWSJDGE-GFCCVEGCSA-N	245.257	2.378	0	1	BEAF	
COc1ccc2c(c1)C1(CCC1)C(N)=N2	103244972	UGDJPZPXULLPFP-UHFFFAOYSA-N	202.257	2.119	0	1	BEAF	
Cc1cc(CN2C=CC(=CN=O)C=C2)on1	139441915	RZIGZBMEAHULNE-UHFFFAOYSA-N	217.228	2.476	0	1	BEAF	
C[C@@]12NCC[C@]1(C)c1cccc3c1N2CCC3	238745241	YTJAZEBZSYPORF-CABCVRRESA-N	228.339	2.420	0	1	BEAF	
COc1ccc(-c2cccc3ncnn23)cc1	1239484768	VGNVHSCBZXYYDK-UHFFFAOYSA-N	225.251	2.405	0	1	BEAF	
CC1=CCC[C@]2(C)[C@@H]1C(=O)O[C@@H]2[C@H]1CCOC1	2356458380	MGOHNNAUIAYTFA-CIQGVGRVSA-N	236.311	2.311	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)[C@@]2(C)CO	2356464748	SQXVZDRBDNDKLQ-WVWOOGAGSA-N	240.343	2.373	0	1	BEAF	
Cc1nnc([C@@]2(O)C[C@@H](C)CC(C)(C)C2)[nH]1	103193169	BDWMGBLEVUMDJQ-QPUJVOFHSA-N	223.320	2.147	0	1	BEAF	
Cc1cccc2c1N1C(=S)N[C@H](C)C[C@@H]1N2	103201898	RVLOSHMABBXVTE-PSASIEDQSA-N	233.340	2.220	0	1	BEAF	
CC(C)Cn1cc(-c2cncc3nccn23)cn1	61908460	GADPBUFDFXQBAI-UHFFFAOYSA-N	241.298	2.249	0	3	BEAF	
CC(C)[C@H]1C(=O)C[C@]2(C)[C@H]3CC=C(CO)[C@@H]2[C@H]31	40977051	HMEPWRJNLAEXQI-VNUKXSOBSA-N	234.339	2.422	0	1	BEAF	
Nc1cccc(N[N+](=O)c2cccc(N)c2)c1	377833857	UXCIRDJYMZDEFL-UHFFFAOYSA-N	229.263	2.289	0	1	BEAF	
C[C@H](Oc1cccc(O)c1)[C@@H]1CCCN1C	473096109	YLGJLNIJMRIYHN-GWCFXTLKSA-N	221.300	2.254	0	1	BEAF	
C[C@@H]1C[C@@H]2O[C@H](C1)CN2C(=O)OC(C)(C)C	169352656	MYGCZRHSVWJKEM-AEJSXWLSSA-N	227.304	2.378	0	1	BEAF	
CN(C)CCNc1nccc(-c2cccs2)n1	5957905	HFFCIFMGYGMCKQ-UHFFFAOYSA-N	248.355	2.179	0	1	BEAF	
CC1=NC[C@]2(CCc3ccccc3C2)N1C	27326449	UFOLROZNSGSLIZ-CQSZACIVSA-N	214.312	2.278	0	1	BEAF	
CCCC[C@@H](O)[P@](=O)(O)[C@@H](N)CC(C)C	28702379	KKHDAIVYMWBULL-ZJUUUORDSA-N	237.280	2.096	0	1	BEAF	
O=c1c2c(nc3n1CCCCCC3)CCCC2	29335813	WCFODMJXNQITOI-UHFFFAOYSA-N	232.327	2.239	0	1	BEAF	
CCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O	49807634	ZLJDQULASXULNM-UHFFFAOYSA-N	245.278	2.324	0	1	BEAF	
C[C@@H]1CC[C@H]2[C@@H]1[C@@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO	95911495	PEYLVIRXSYMEHY-NRFRHTMUSA-N	238.371	2.438	0	1	BEAF	biogenic,in-vitro
CCCCOc1cccc2c1cnc1ncnn12	103171578	QRAIFMBSERBTPI-UHFFFAOYSA-N	242.282	2.456	0	1	BEAF	
Cc1ccc([C@]2(O)CN3CCCC[C@H]3CO2)cc1	299847182	VJUDGWAHUXTBMM-GJZGRUSLSA-N	247.338	2.025	0	1	BEAF	
N=c1[nH]c2ccc(-c3ccnc(O)c3)cc2s1	473096127	YUTIPCGWKBPNFQ-UHFFFAOYSA-N	243.291	2.476	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)[C@H](CO)C3=CC[C@]3(C)[C@@H]2C1	2356729046	CWFBBPPWZDNNFQ-UBIZHFCBSA-N	236.355	2.358	0	1	BEAF	
O=Nc1c(O)[nH]c2ccc(Cl)cc2c1=O	13757436	LMRJEZVGVIPOMS-UHFFFAOYSA-N	224.603	2.285	0	1	BEAF	
O[C@H]1CCC[C@H]2c3cccnc3CC[C@H]12	26271205	IREZDVNAXQWVTB-GAFUQQFSSA-N	203.285	2.272	0	1	BEAF	
OCc1[nH]nc2c1CCc1c-2[nH]c2ccccc12	40401928	YYDWICBIUPSXIV-UHFFFAOYSA-N	239.278	2.149	0	1	BEAF	
COC(=O)c1coc(-c2ccc(C)cc2)n1	82075016	GQVJFMCSKXMSEI-UHFFFAOYSA-N	217.224	2.437	0	1	BEAF	
c1ccc2cc([C@]34CNC[C@@H](CO3)O4)ccc2c1	100378236	CQBDDBLIDNKCRV-LSDHHAIUSA-N	241.290	2.011	0	1	BEAF	in-man
Cn1ccn(C(=O)OC(C)(C)C)c1=S	169347261	UCUHXYAAHLIKQX-UHFFFAOYSA-N	214.290	2.339	0	1	BEAF	
CNc1nc2cc(C)ccc2n2ccnc12	653739231	GUZFJYUTRIREJN-UHFFFAOYSA-N	212.256	2.233	0	1	BEAF	
CC[C@@H](C)[C@@]1(C)c2c(cnn2C)CCN1C	963954807	LVLWFLRKARTCMY-MFKMUULPSA-N	221.348	2.169	0	1	BEAF	
CCOc1cc(-c2ccc(N)cc2)cnc1O	1857640497	CKRZOOZTMDGUBJ-UHFFFAOYSA-N	230.267	2.435	0	1	BEAF	
CC1=C[C@H]2CC(C)(C)[C@H]1C[C@@H](O)C1=CC(=O)O[C@@H]12	2356407067	OPFPNLNBWGYRAV-PQFRYHKHSA-N	248.322	2.211	0	1	BEAF	
CCCCN1CCNC[C@@H]1Cc1ccc(O)cc1	61711175	IZGNHJSNTXBVKU-AWEZNQCLSA-N	248.370	2.009	0	3	BEAF	
CC(C)[C@@H]1O[C@H](C)Cc2nc(S)nc(O)c21	169302583	QAPFBRIUCJMIHT-MUWHJKNJSA-N	240.328	2.129	0	3	BEAF	
Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1	14692	BHZAJXDSABBUCR-UHFFFAOYSA-N	242.282	2.028	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1CC[C@H](O)C[C@@H]21	58583860	YJWXSCWKVFHACU-SGMGOOAPSA-N	232.347	2.185	0	1	BEAF	
CC1(C)SC(N2CCc3ccccc32)=NC1=O	103168886	VJSKIPXWTRHNMR-UHFFFAOYSA-N	246.335	2.457	0	1	BEAF	
CC[C@H](C)/N=c1/c(-c2ccc(C)cc2)c(O)c1=O	103535325	CFMHZIAALOVLJK-VQZCRYCJSA-N	243.306	2.303	0	1	BEAF	
O[C@H](c1ccccc1)[C@@H]1CC2CCN1CC2	29489160	PWPTXBISWPQFLV-UONOGXRCSA-N	217.312	2.204	0	1	BEAF	
Cn1c2occc2c(=O)c2ccc3c(c21)OCO3	136893137	NHZPBGFQJJMRDM-UHFFFAOYSA-N	243.218	2.013	0	1	BEAF	
Cc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2n1	586896811	QPAKHFVTSOMRAO-AOOOYVTPSA-N	231.299	2.285	0	1	BEAF	
CN1CCc2c(nc3cccc4c3c2CC4)C1	587211984	JYWLJYPXNICPNP-UHFFFAOYSA-N	224.307	2.321	0	1	BEAF	
CC(C)COc1ccc(F)c(C(N)=O)c1F	1772657818	JNMDHXBPYCPNNY-UHFFFAOYSA-N	229.226	2.099	0	1	BEAF	
COc1ccc(OC)c(C[C@@H](C)N(C)C)c1	6036797	AZSJYUNXTSRXEI-SNVBAGLBSA-N	223.316	2.196	0	1	BEAF	
C1=C(c2cccnc2)[C@@H]2CC[C@H](CC1)N2	9044	BACMDOCEIHERJI-AAEUAGOBSA-N	200.285	2.379	0	1	BEAF	
CCO[P@@]1(=O)CC(C)=C(Cl)[C@H](O)C1	1637791	NAIZILPXZFRPLE-UHLUBPPHSA-N	224.624	2.188	0	1	BEAF	
O=C(O)C[C@H](O)/C=C/C=C/c1ccccc1	14504009	OSPMYBMOVIBYNI-YDPUKQJPSA-N	218.252	2.092	0	1	BEAF	
[O-][n+]1onc2cc(/C=C/c3ccncc3)ccc21	28648468	DHCGBLOZXBQMLM-OWOJBTEDSA-N	239.234	2.027	0	1	BEAF	
CCCCCC[C@@]1(O)CC(=O)OC1(C)C	33836184	DGOBQEJZAWDNSC-GFCCVEGCSA-N	214.305	2.413	0	1	BEAF	
C[C@]12C[P@@](=O)(O)C[C@H]1C2(Cl)Cl	105514393	YEONZVOQHFKRQB-UHNVWZDZSA-N	215.016	2.080	0	1	BEAF	
CC/C=C\C=C\C=C/C[C@H](O)[C@H](C)NC	238783685	FBZBBGIIXCYNND-NWWINMGZSA-N	209.333	2.424	0	1	BEAF	
Cc1ccc(C)c2[nH]c(C[C@@H](C)O)nc12	586893413	VYQALSZFJXZZLY-SECBINFHSA-N	204.273	2.103	0	1	BEAF	
O=C1CCc2nc3cccc4c3c(c2C1)CC4	587215697	RTHHLDSHIRKMJA-UHFFFAOYSA-N	223.275	2.391	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncco1)O2	587393588	IZKBWOLSUHXXSA-LLVKDONJSA-N	244.250	2.272	0	1	BEAF	
CCOC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587397851	BIUJCBQCQHDIAE-CQSZACIVSA-N	249.310	2.338	0	1	BEAF	
CC[C@@H](C)Cc1ccc2c(O)nc(O)nc2n1	587561276	NAAHYBZHBSOAAO-SSDOTTSWSA-N	233.271	2.025	0	1	BEAF	
CC/C=C\COCN1C=CN(C)C1=CN=O	1857539784	SHSDJRPWCQAIRP-CBHFCFCZSA-N	223.276	2.211	0	1	BEAF	
CC(C)[C@@H]1CC[C@@H]2[C@H](O)CCC(CO)=C[C@@H]12	2356477795	HNSYUFZHUZCIEL-XDQVBPFNSA-N	224.344	2.358	0	1	BEAF	
CC(C)C=C1CN2CCC[C@H]2[C@@](C)(O)C1	2356713950	XAXHWNNCXDDRBC-STQMWFEESA-N	209.333	2.188	0	1	BEAF	
COc1ccc2[nH]c3c(c2c1)[C@@H](C)CNC3=O	28901742	QUZDEPDRLISWOP-ZETCQYMHSA-N	230.267	2.023	0	1	BEAF	
CSc1ccc(C2=NNC(=O)C2(C)C)cc1	29467317	ZMGUYMDYBPCHNR-UHFFFAOYSA-N	234.324	2.269	0	1	BEAF	
N=c1snc(N)n1-c1cccc2ccccc12	101623385	XNPASIZJFWJJMI-UHFFFAOYSA-N	242.307	2.149	0	1	BEAF	
C[C@@H](Cc1nc2cc(F)cc(F)c2[nH]1)N(C)C	587192156	RWLMNLOSNCNKPK-ZETCQYMHSA-N	239.269	2.334	0	1	BEAF	
COc1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1	587192609	WVYYBLUVIBIWEY-SECBINFHSA-N	233.315	2.064	0	1	BEAF	
O=C1C[C@H]([C@@H]2CCOC2)Nc2ccccc21	1857766411	XYVQSIBBZAQQKC-BXKDBHETSA-N	217.268	2.090	0	1	BEAF	
c1ccc(N2CCCC3(CCNCC3)C2)nc1	3955968	BFINNLMBVSBGRJ-UHFFFAOYSA-N	231.343	2.052	0	1	BEAF	
CCCCCC[C@@H](O)C[C@@H]1CCC(=O)O1	13462228	YMOFCPXBTKJSSO-MNOVXSKESA-N	214.305	2.413	0	1	BEAF	
Cc1ccc2c3c1CCC[C@@H]3CN(C(=N)NO)C2	27845331	FGFHFHXVPZXINJ-SNVBAGLBSA-N	245.326	2.144	0	1	BEAF	
Oc1[nH]c2ccccc2c1C1=NCCC1	103520827	WNFDJUUQNPPJKT-UHFFFAOYSA-N	200.241	2.456	0	1	BEAF	
CN1C=CN(COCc2ccccc2)/C1=C/N=O	136040309	CFMRJASTZUANCF-UKTHLTGXSA-N	245.282	2.445	0	1	BEAF	
CCN[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@@H]53	169315131	PICQZWRBGKFMON-OIFWUIDISA-N	203.329	2.132	0	1	BEAF	
CN(C)CCCN1CC[C@@]2(C[C@H]3CC[C@H]2C3)C1	253825286	YAFDVNIMACYTHG-SOUVJXGZSA-N	236.403	2.450	0	1	BEAF	
Fc1ccc2c(c1Cl)N1CCNC[C@@H]1CC2	1772581708	HOZXWTAUGLXWQL-VIFPVBQESA-N	240.709	2.204	0	1	BEAF	
COC(=O)C=C[C@@H](CCC(C)=O)C(C)C	2356448587	IGQHLPGHWRBREA-LLVKDONJSA-N	212.289	2.357	0	1	BEAF	
Cc1ccnc(N2C(=O)c3ccccc3[C@H]2O)c1	4914626	NEKYOTRRQORTES-CYBMUJFWSA-N	240.262	2.041	0	3	BEAF	aggregator
COc1c(C)cc2ccc(O)c3c2c1OC3=O	22503	PQWAATQIYOWJBY-UHFFFAOYSA-N	230.219	2.395	0	1	BEAF	biogenic
O=C1N[C@@H]2CCCc3ccc(F)cc3[C@@H]2O1	26641653	UEVVPMBWDXIMEE-MNOVXSKESA-N	221.231	2.312	0	1	BEAF	
C[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(N)=O	26938479	GMLGLVHVVDFOLB-UPONEAKYSA-N	232.308	2.231	0	1	BEAF	
C1CSC(CC[C@@H]2COCCO2)SC1	28714553	SVJFRDSCWCZORW-SECBINFHSA-N	234.386	2.378	0	1	BEAF	
Cc1ccc(C2=NO[C@H](CO)CC2)cc1C	40424259	GHWSHTCXNMQKCC-LBPRGKRZSA-N	219.284	2.179	0	1	BEAF	
ONCCCc1c[nH]c2ccc(F)cc12	95601064	POBLTQSOFCAPGY-UHFFFAOYSA-N	208.236	2.218	0	1	BEAF	
COC(=O)/C=C\C=C/c1ccc2c(c1)OCO2	118649147	VOZJBFJHMHRLDN-JVLMNHKTSA-N	232.235	2.158	0	1	BEAF	
Cc1[nH]nc2cnc(-c3cccnc3)cc12	205263799	UQUBWQXJXQJXPB-UHFFFAOYSA-N	210.240	2.328	0	1	BEAF	in-vitro
O=C(c1cnn(C2CCCC2)c1)C(F)F	473114006	LCJHAMFHXGMYLX-UHFFFAOYSA-N	214.215	2.446	0	1	BEAF	
COc1cccc2nc(C3=COCC3)[nH]c12	586913056	LGWXPQABWBWQTI-UHFFFAOYSA-N	216.240	2.333	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1N1C(=O)CCC1=O	587636750	HIDBTGAZUDLFLO-UHFFFAOYSA-N	246.241	2.269	0	1	BEAF	
CO[P@](=O)(O)c1ccc(C(F)(F)F)cc1	1911570880	SSCFHTGXEWPMDI-UHFFFAOYSA-N	240.117	2.163	0	1	BEAF	
CC1=CCC[C@]2(C)[C@@H]1C(=O)O[C@@H]2[C@@H]1CCOC1	2356458381	MGOHNNAUIAYTFA-GFQSEFKGSA-N	236.311	2.311	0	1	BEAF	
C[C@H]1CN(Cc2ccccc2)[C@@H](C)C[C@@H]1O	13152315	LDTHAFXMNUJREZ-OBJOEFQTSA-N	219.328	2.278	0	1	BEAF	
CCn1nc(C(=O)Nc2cccc(C)n2)cc1C	13703788	NCZZJTPPTWNINI-UHFFFAOYSA-N	244.298	2.167	0	1	BEAF	
Cc1ccc(OC[C@@H](O)[C@@H](C)NC(C)C)cc1	28768072	KFKZDUNWUYMZTO-TZMCWYRMSA-N	237.343	2.121	0	1	BEAF	
CC1(C)C(=O)NC(=S)N/C1=C/c1ccccc1	34073061	LWCDBZQFGQBNKL-CSKARUKUSA-N	246.335	2.058	0	1	BEAF	
CC(=O)c1cc2cc([C@@H](C)CO)oc2cc1O	223620111	QCEIHDRWAFKZDA-ZETCQYMHSA-N	234.251	2.437	0	1	BEAF	biogenic
FC1(c2nc3cncnc3[nH]2)CCCCC1	587132771	UXMXKRVZUSPTEB-UHFFFAOYSA-N	220.251	2.482	0	1	BEAF	
Oc1nc(O)c2ccc(CC3CCCC3)nc2n1	587561092	LETXFAZAEGJFFT-UHFFFAOYSA-N	245.282	2.169	0	1	BEAF	
Cn1c(Cn2ccnc2)cnc1-c1ccccc1	1772588983	RRQKDJKGPUXSMC-UHFFFAOYSA-N	238.294	2.332	0	1	BEAF	
CC1=C2[C@H](C=C3C=CC[C@H](C)[C@]3(C)[C@@H]2O)OC1=O	2356706088	REDCHDCEWXJRTR-BUWBAVOPSA-N	246.306	2.132	0	1	BEAF	
CN1CC[C@]23C[C@H]1CC[C@H]2Oc1ccc(O)cc13	72177320	XSUYNLVDLMCOCB-VCTAVGKDSA-N	245.322	2.279	0	1	BEAF	
CCC[C@H](CO)CC/C=C/OC(C)=O	85486921	CHQVRMGUUXUWOP-BWNDKRECSA-N	200.278	2.252	0	1	BEAF	biogenic,in-vitro
CCc1cc(Cl)ccc1[C@@H]1COC(N)=N1	169698885	QMJCJXYDQQSDCX-JTQLQIEISA-N	224.691	2.288	0	1	BEAF	
Oc1cc2ncc(Br)cc2[nH]1	957581952	TYSWKXKQVPOBOU-UHFFFAOYSA-N	213.034	2.031	0	1	BEAF	
CCc1c(O)cc(OC)c2c(=O)cc(C)oc12	2356328327	SJWXOTQAVFEXNQ-UHFFFAOYSA-N	234.251	2.378	0	1	BEAF	
CCC=CC[C@H]1CC(=O)C[C@@H]1CC(=O)O	2356540840	AUAYBDNKDWXWEX-VHSXEESVSA-N	210.273	2.413	0	1	BEAF	
CC=Cc1cc2cc(O)cc(O)c2c(=O)o1	2356808130	YMJAFVSOHRWOND-UHFFFAOYSA-N	218.208	2.237	0	1	BEAF	
COC(=O)C[C@@H](O)CCCCCCC[C@@H](C)O	13485467	SEZWPDNGTCYOOK-NEPJUHHUSA-N	246.347	2.022	0	1	BEAF	biogenic
CCCC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12	35822829	HZGMLBXSQLGHIS-ACLDMZEESA-N	220.272	2.184	0	1	BEAF	
CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1	72111103	UASYVGIIXUPYNP-UHFFFAOYSA-N	249.310	2.127	0	1	BEAF	
Cc1ccc(-c2c[nH]c3nc(N)nc(N)c23)cc1	222800303	OKAZKDKAGZDUKA-UHFFFAOYSA-N	239.282	2.098	0	1	BEAF	in-vitro
CC1=CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	238764963	PSZWLNHNIMHQNE-CVWJPNGZSA-N	248.322	2.355	0	1	BEAF	
Cc1nccc2[nH]c([C@H](N)c3ccsc3)nc12	587027197	QLWFLYYYQHIHEL-SNVBAGLBSA-N	244.323	2.376	0	1	BEAF	
C[C@@H]1OC[C@@H]2S[C@@]3(CCO[C@@H]3C)S[C@@H]12	100825934	KKEFRICKADNKCV-SVSWQMSJSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
C/C(=C1/SC(=O)NC1=O)c1cccs1	26657809	LPXAJSYCYRHOIW-ALCCZGGFSA-N	225.294	2.462	0	1	BEAF	
Cc1c(CO)c(CO)c2sc3ccccc3n12	84670919	UYFCGZQYGTYLEK-UHFFFAOYSA-N	247.319	2.447	0	1	BEAF	
S=C1NCCCN1Cc1ccc(Cl)cc1	45358166	BJAIBIZLFVLOBO-UHFFFAOYSA-N	240.759	2.420	0	1	BEAF	
Cc1ccnc2[nH]c(C3=COCC3)nc12	586913921	VNOCVOUSDVHVNE-UHFFFAOYSA-N	201.229	2.028	0	1	BEAF	
Fc1nc(Cl)ccc1-c1nc2ncc[nH]c-2n1	587177939	IAMBAOBAUGZSGC-UHFFFAOYSA-N	249.636	2.159	0	1	BEAF	
COCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402583	ZGKZNBYZRZIJDX-CQSZACIVSA-N	249.310	2.338	0	1	BEAF	
COc1ccc(-c2cncnc2)cc1OC	200820249	UIERLQBTEJJMAM-UHFFFAOYSA-N	216.240	2.161	0	1	BEAF	
NC(=S)c1ccnc(Cc2ccc(F)cc2)c1	1857648983	KDBNVDTXGRNUIH-UHFFFAOYSA-N	246.310	2.446	0	1	BEAF	
CCOc1nc2ccccc2c2[nH]nc(N)c12	1772627287	BVFBMPYRJPPHCK-UHFFFAOYSA-N	228.255	2.092	0	1	BEAF	
COC(=O)c1ccc(OC=C(C)C)c(CO)c1	1772622197	OQLLGLMRINQAND-UHFFFAOYSA-N	236.267	2.268	0	1	BEAF	
COC(=O)Cc1sc(-c2ccccc2)nc1O	13822596	DYGFIJMLWMLUGK-UHFFFAOYSA-N	249.291	2.231	0	1	BEAF	
COC(=O)CCCCCC/C=C/CO	14447640	YFYDEZMIUOGZLE-SOFGYWHQSA-N	200.278	2.049	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@@H]1CCCN1CC2	169309099	JIMJBWVPDMZLDI-NSHDSACASA-N	217.268	2.108	0	1	BEAF	
CC1=CC(=O)C2=C(C)C=C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	6780108	ZCQUVYYTTJUIOH-PJQZNRQZSA-N	244.290	2.196	0	1	BEAF	biogenic
O=C1OC[C@H]2c3c[nH]c4cccc(c34)S[C@@H]12	13649081	UKYVMQZDDICQMA-WRWORJQWSA-N	231.276	2.283	0	1	BEAF	
COc1ccc(C2=N[C@@H](C(C)C)CO2)cc1	13814889	JNBQJAWZIPMTSN-GFCCVEGCSA-N	219.284	2.497	0	1	BEAF	
CCOc1ccc2c(c1)C[C@@H]1CNC[C@H]2C1	28475830	FRPOHHKGFSZXFJ-CMPLNLGQSA-N	217.312	2.335	0	1	BEAF	
COc1cc(OC)c(OC)cc1/C=C/CCO	198525568	DTSLBABWMRJFAX-GQCTYLIASA-N	238.283	2.108	0	1	BEAF	
COc1cc2nc([C@@H]3CCOC3)[nH]c2cc1F	586911565	IRDKFXGPEXZTPB-SSDOTTSWSA-N	236.246	2.215	0	1	BEAF	
N[C@H](Cc1cscn1)c1nc2ccccc2[nH]1	587028884	AXHMLPKWVKIEQU-SECBINFHSA-N	244.323	2.262	0	1	BEAF	
Cc1c(F)ccc2nc([C@@H](N)[C@H](C)F)[nH]c12	587122353	DMVKXHCVEFEHSI-RCOVLWMOSA-N	225.242	2.368	0	1	BEAF	
Nc1ncccc1Cc1nc2ccc(F)cc2[nH]1	587254641	VUORCUWEIOCURA-UHFFFAOYSA-N	242.257	2.270	0	1	BEAF	
COC1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1	587402269	BBTIHYPABWAQLF-UHFFFAOYSA-N	247.294	2.090	0	1	BEAF	
CCCCCCS[C@H]1CC(=O)[C@@H]2OC[C@H]1O2	1857575701	IZLHJUJCWXPPLN-GRYCIOLGSA-N	244.356	2.383	0	1	BEAF	
CSc1nc2cccc(C)c2c(=O)o1	27524303	JFECUYUYTZPHEV-UHFFFAOYSA-N	207.254	2.218	0	1	BEAF	
CCCN[C@H]1Cc2ccc(OC)c(OC)c2C1	29225579	HWMXVEXPVQCNJO-NSHDSACASA-N	235.327	2.171	0	1	BEAF	
O=C1CCC[C@H]1n1cc(-c2ccccc2)nn1	66251484	YARNVVHPDJBABS-GFCCVEGCSA-N	227.267	2.239	0	1	BEAF	
CC(C)OC(=O)c1cc(=O)c2ccc(O)cc2o1	27991718	FHXLPRNZCWBHPD-UHFFFAOYSA-N	248.234	2.064	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@@H](c1ccsc1)C2	62224392	NORFNLMDAVXSMV-SSDOTTSWSA-N	234.280	2.052	0	1	BEAF	
CC(C)[C@H](N)c1nc2c(F)cnc(Cl)c2[nH]1	587258484	DNWPUHHLQIQIOS-LURJTMIESA-N	242.685	2.406	0	1	BEAF	
COc1ccc(-c2cc[n+](C)cc2)cc1	6068509	MFWLGFBFWGSJHU-UHFFFAOYSA-N	200.261	2.187	0	1	BEAF	
CN1c2cccnc2N(C)c2ncccc21	28109262	UWNOYLQWFCDHEN-UHFFFAOYSA-N	212.256	2.326	0	1	BEAF	
O=S(=O)(Cc1ccccc1)c1ccccc1O	32239631	VUTZDPJIXNMTHN-UHFFFAOYSA-N	248.303	2.366	0	1	BEAF	
Oc1ccc(O)c(-c2cn3ccsc3n2)c1	34457645	RNSZNZFGNZQNSJ-UHFFFAOYSA-N	232.264	2.474	0	1	BEAF	
O=C(C1CC1)n1ncc2ccc(Cl)cc2c1=O	587652697	ZKQSOVFKDRXJKE-UHFFFAOYSA-N	248.669	2.100	0	1	BEAF	
C[C@@H]1NC(=O)c2ccc(Nc3ccncn3)cc21	1772650922	OWEDOBFUVPKBNA-QMMMGPOBSA-N	240.266	2.025	0	1	BEAF	
CNC(=O)C[C@@H](c1ccccc1)c1ccccn1	2356814722	CKQJTGWITOTSIE-ZDUSSCGKSA-N	240.306	2.350	0	1	BEAF	
COc1ccc(C2=C[C@@H](C)OC2=O)cc1	3654512	BJWLLZGXINITLH-MRVPVSSYSA-N	204.225	2.024	0	1	BEAF	
COc1ccc(C(C)C)cc(OC)c1=O	13329104	JPBHGQAHCMRPCG-UHFFFAOYSA-N	208.257	2.187	0	1	BEAF	biogenic
O=C1c2ccccc2CC[C@@H]1n1cccn1	27331854	FRZYKJIDBSWXTM-LBPRGKRZSA-N	212.252	2.253	0	1	BEAF	
CCCNc1n[nH]c(=O)cc1-c1ccccc1	95602802	ZZTSHIGDKBBFPG-UHFFFAOYSA-N	229.283	2.259	0	1	BEAF	
COc1cc(OC)c2[nH]c([C@@H]3CCOC3)nc2c1	586912812	WEKVVGXINOOOMK-MRVPVSSYSA-N	248.282	2.084	0	1	BEAF	
C[C@@H](Cc1nc2cc(Cl)ncc2[nH]1)N(C)C	587191537	MEWYLVQDAVQMJG-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC1=O)O2	587406093	FPXQNRDUNFWGBD-AWEZNQCLSA-N	245.278	2.034	0	1	BEAF	
CCOC(=O)Sc1cnc(NC(C)=O)s1	1857612277	HKTJWTUXBUULTK-UHFFFAOYSA-N	246.313	2.350	0	1	BEAF	
CC(=O)[C@@H](C)c1oc(C)c(C)c(=O)c1C	2356828851	ILSZIMHQQLEQOP-ZCFIWIBFSA-N	208.257	2.258	0	1	BEAF	
CCCCN1c2ccccc2C[C@H]1C1=NCCN1	29336741	FWTMUMRNEWYLOY-AWEZNQCLSA-N	243.354	2.220	0	1	BEAF	
CCCC/C=C/CCOC(=O)[C@@H](O)CC	95575184	HOOHHHJKTJAIBB-AEZGRPFRSA-N	214.305	2.437	0	1	BEAF	
Cc1c(-c2ccccc2)[nH]c2nc(N)nc(O)c12	299829206	QSZKTMITHUBMOX-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
O=c1cc(Cn2ccnc2)oc2cc(F)ccc12	653704586	FOMAYSUTUHONIX-UHFFFAOYSA-N	244.225	2.177	0	1	BEAF	
N[C@@H](Cc1ccccc1Br)N=O	957566991	GZKYRBQEUXEBGT-MRVPVSSYSA-N	229.077	2.043	0	1	BEAF	
O=C(O[C@H]1CC2CCN1CC2)c1ccccc1	31425228	WOICZUZBFJVANR-ZDUSSCGKSA-N	231.295	2.285	0	3	BEAF	in-vitro
CN(C)C(=O)N[C@H]1CC[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100897630	QOBMKVRRANLSMZ-GCHJQGSQSA-N	222.332	2.082	0	1	BEAF	in-vitro
CCCC[C@H](O)C=CC[C@H]1OC(=O)C[C@@H]1C	2356500620	YDPPBENWUYMGNZ-SDDRHHMPSA-N	226.316	2.435	0	1	BEAF	
C[C@H](O)[C@H](C)OC(=O)C=Cc1ccccc1	2356557779	BRGBDGARGSNVOD-QWRGUYRKSA-N	220.268	2.012	0	1	BEAF	
CC(C)(C)C(=O)[C@@H](C#N)C(=O)Nc1ccccc1	128066964	OWVPPXSCDGNWDE-LLVKDONJSA-N	244.294	2.380	0	1	BEAF	
CCCOC(=O)CSc1cncc(Cl)n1	84154656	ZTEYXRRPTQDJGK-UHFFFAOYSA-N	246.719	2.175	0	1	BEAF	biogenic,in-vitro
O=Cc1ccc(COCCc2ccc(O)cc2)[nH]1	238772800	SHFGSMGOMKVCFE-UHFFFAOYSA-N	245.278	2.292	0	1	BEAF	
Cc1nccc2[nH]c(-c3c(N)cccc3O)nc12	587249163	CSCTYPUYIQPCLF-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
C[C@H](Cc1nc2ccnc(Cl)c2[nH]1)N(C)C	587191869	OVIIUJBRPSWURI-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
COc1ccc(-c2ncccn2)c(OC)c1	1250442341	VYVUJUPYOOPMAH-UHFFFAOYSA-N	216.240	2.161	0	1	BEAF	
Cc1noc(C)c1-c1cc(C=O)c(O)c(C=O)c1	169699575	AOJRDKKENFGWFB-UHFFFAOYSA-N	245.234	2.289	0	1	BEAF	
COc1cc(-c2nc(C)c(C)[nH]2)cc(OC)c1O	1857600964	SVNNUCIFQDTAQE-UHFFFAOYSA-N	248.282	2.416	0	1	BEAF	
CC(=O)c1ccc(N2C[C@H](C)OC2=O)cc1	11524446	RMVBRZBVXIZESA-QMMMGPOBSA-N	219.240	2.234	0	1	BEAF	
CC/N=c1\c(NC(C)=O)c(O)oc2ccccc12	13496177	ORDFEKLOEQTZPQ-KAMYIIQDSA-N	246.266	2.017	0	1	BEAF	
c1cnc2cc3c(cc2c1)[C@H]1CNC[C@@H]3C1	28528255	RTCXNGZZRYKNDZ-MNOVXSKESA-N	210.280	2.409	0	1	BEAF	
Nc1ccc[n+]2c(O)c(-c3ccccc3)sc12	29405539	JLSDEHFZEZJFLD-UHFFFAOYSA-O	243.311	2.442	0	1	BEAF	
COc1ccccc1[C@@H](O)C1=CN2CCC1CC2	100853153	ZTQPUWZQTBIPIH-OAHLLOKOSA-N	245.322	2.338	0	1	BEAF	
CCOC(=O)[C@]12C[C@@H]1[C@@H](N=O)c1ccccc1O2	169692836	FINYWNDRBPWDDL-CDMKHQONSA-N	247.250	2.208	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@]21C	254135417	PICQZWRBGKFMON-NXGBBOAUSA-N	203.329	2.132	0	1	BEAF	
CC(=O)O[C@@H](C)[C@H](C)c1cc(O)cc(O)c1C	2356815522	CSNYQJREWSYZSM-CBAPKCEASA-N	238.283	2.461	0	1	BEAF	
CC(C)[C@@](O)(C=C[C@H](C)O)C(C)(C)C	2356347100	CAYHOJPWXZGMRX-JQWIXIFHSA-N	200.322	2.357	0	1	BEAF	
Cn1cccc1C1=CC=[N+](C2CC2)CC1	27201503	FTYGADJKZVDRBV-UHFFFAOYSA-N	201.293	2.058	0	1	BEAF	
CCCNC1Cc2c(OC)ccc(OC)c2C1	27979421	IUQDDCOMUSMULY-UHFFFAOYSA-N	235.327	2.171	0	1	BEAF	
CC(=O)NCCCc1cccc2nc(C)oc12	27211876	PDHPZRGIYCYPJD-UHFFFAOYSA-N	232.283	2.205	0	1	BEAF	
Cc1cc(CCc2ccc(O)cc2)[nH]n1	299854955	AQDYDJCRHFGRGV-UHFFFAOYSA-N	202.257	2.209	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCCO1)O2	587414455	VINONQOEPFSQEK-CHWSQXEVSA-N	247.294	2.090	0	1	BEAF	
CCC[C@@H]1Cn2c(O)nc3cccc(c32)CN1	6381071	QSULKPHFKMWJAK-SNVBAGLBSA-N	231.299	2.014	0	1	BEAF	
CC/C=C/CCCCOC(=O)[C@@H](O)CC	95571725	VXKMBZXFWBAPKL-QRGHLMKCSA-N	214.305	2.437	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@@H]2[C@@H]2CCC[C@H]12	169314942	VNZKKMGMOWIIAK-XHEDZOQISA-N	214.312	2.427	0	1	BEAF	
CC(C)C(=O)OC[C@]1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2	238759916	XSAOBDHHWVZYKS-MHDGFBEUSA-N	240.343	2.373	0	1	BEAF	
CCC(=O)[C@@H]1[C@H](CC)C[C@H]2CC[C@H]1N2C	253689792	PJJUIEUCPSGLBV-PRULPYPASA-N	209.333	2.474	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cccc(C(=O)O)c2[nH]1	586890514	QGZIHYIURIMFBZ-CYBMUJFWSA-N	248.282	2.125	0	1	BEAF	
COc1ncc(F)cc1-c1nc2ncccc2[nH]1	587175810	IEKUAVJALSCGIQ-UHFFFAOYSA-N	244.229	2.168	0	1	BEAF	
c1cc2c3c(cc([C@@H]4CCNC4)nc3c1)CC2	587211702	JHGGVKUBXQUOAW-GFCCVEGCSA-N	224.307	2.410	0	1	BEAF	
CCOc1ccc2c(c1)[N+](=O)C(C)(C)N2O	1857554570	OTKMXAQRLACERJ-UHFFFAOYSA-N	223.252	2.441	0	1	BEAF	
N=C(N)Nc1ncccc1-c1ccccc1	1857629584	ITUMUUWKACYPDA-UHFFFAOYSA-N	212.256	2.054	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)[C@H](CO)C3=CC[C@@]3(C)[C@@H]2C1	2356729047	CWFBBPPWZDNNFQ-WXCPYFSPSA-N	236.355	2.358	0	1	BEAF	
C[C@@H](O)c1ccc2c(c1)C(=O)CC(C)(C)O2	6037121	PXOSMMQRWXMSBG-MRVPVSSYSA-N	220.268	2.484	0	1	BEAF	biogenic
c1ccc2c(c1)C[C@@H]([C@H]1CN3CCC1CC3)O2	13740326	BFKVAWMWDMHLEZ-ZFWWWQNUSA-N	229.323	2.332	0	1	BEAF	
Oc1c(Cc2ccccc2)nc2cnccn12	26391562	SLRMIWMENHJIMJ-UHFFFAOYSA-N	225.251	2.026	0	1	BEAF	
CC1=C(C)C(=O)N(c2ccc(C)cc2)C1=O	34519190	ZIENPGZGXSDBIH-UHFFFAOYSA-N	215.252	2.205	0	1	BEAF	
CC(C)(C[C@@H]1CC[C@H](C(=O)O)C1)C(=O)N=O	72284238	HJNUWFFUADUFAI-SFYZADRCSA-N	227.260	2.197	0	1	BEAF	
O=c1[nH]cc(CCc2ccccc2F)cc1O	206403194	YZAUOORVEDDLOW-UHFFFAOYSA-N	233.242	2.005	0	1	BEAF	
Nc1ccnc2[nH]c([C@H]3CCCC(=O)CC3)nc12	586884047	GIZPKYKRNJKKCJ-QMMMGPOBSA-N	244.298	2.157	0	1	BEAF	
N[C@@H](N=O)c1cccc(C(F)(F)F)c1	957624693	HVHZWIJMYYVFOQ-ZETCQYMHSA-N	204.151	2.429	0	1	BEAF	
COC(=O)N1CCCC(=O)[C@H]1Cc1ccccc1	40566904	KMIPCSMBPYAYSH-GFCCVEGCSA-N	247.294	2.029	0	1	BEAF	
Cc1cc2nnc(-c3cccs3)n2c(C)n1	43062454	CLXVFFLAOUJXSY-UHFFFAOYSA-N	230.296	2.470	0	1	BEAF	
CCNc1nc(N2CCC[C@H]2C)ncc1C	82212708	IOWVBZCFITVCAW-SNVBAGLBSA-N	220.320	2.206	0	1	BEAF	
O=c1cc(COc2ccc(F)cc2)occ1O	96272012	KHESVTNQVXIVSP-UHFFFAOYSA-N	236.198	2.064	0	1	BEAF	
Nc1cnc(-c2nc3cc(Cl)ccc3[nH]2)nc1	587252839	PMLWGFVZUJVDTF-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
CCCCC[C@H](O)c1oc(C)cc(=O)c1O	1857770659	QIOSZDUREZAJIO-VIFPVBQESA-N	226.272	2.268	0	1	BEAF	
CC[C@H](C)NC(=O)c1onc(C)c1Cl	6738128	RHLBVUGBMOFSEK-YFKPBYRVSA-N	216.668	2.165	0	1	BEAF	
Clc1ccc2c(n1)CC[C@@]21C[C@H]2CC[C@@H]1N2	28007350	WHUNCWUSPHKGSY-YDEJPDAXSA-N	234.730	2.443	0	1	BEAF	
C[C@@H](Oc1ccccc1)[C@@H](O)CNC(C)(C)C	28227101	YHEKOJLUDINMTM-YPMHNXCESA-N	237.343	2.203	0	1	BEAF	
COC(=O)c1ccc(Cc2ccccc2)cn1	59843725	FSKQTJMCUPYLRZ-UHFFFAOYSA-N	227.263	2.459	0	1	BEAF	
O=COc1ccc2[nH]c(-c3ccccn3)nc2c1	113176594	ZBUGDSFQUUHGDU-UHFFFAOYSA-N	239.234	2.160	0	1	BEAF	
CCc1ccc2nc(C3(O)CCOCC3)[nH]c2c1	586913555	NFIMPFJBJQDJBN-UHFFFAOYSA-N	246.310	2.123	0	1	BEAF	
CCC[C@@H](C)c1ccc2c(O)nc(O)nc2n1	587561606	SNTYFPFPTGOMRZ-SSDOTTSWSA-N	233.271	2.340	0	1	BEAF	
Cc1cncc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c12	587962074	HVGNSBUDSHCRDI-UWVGGRQHSA-N	243.310	2.424	0	1	BEAF	
OCCNCc1ccc2[nH]c3ccccc3c2c1	621477635	FNUMFVTWPURJMI-UHFFFAOYSA-N	240.306	2.403	0	1	BEAF	
NC(=S)c1cccc(-c2cccnc2)c1	1857601156	XHYNLYWDJBFSHH-UHFFFAOYSA-N	214.293	2.383	0	1	BEAF	
CC(=O)c1cc(O)c2c(c1O)C=CC(C)(C)O2	2356318008	JAIXQZMQYODCHA-UHFFFAOYSA-N	234.251	2.485	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)[C@H](CO)C3=CC[C@@]3(C)[C@H]2C1	2356729048	CWFBBPPWZDNNFQ-WXDRJKLISA-N	236.355	2.358	0	1	BEAF	
COc1ccc(C(=O)c2cc(O)cc(O)c2)cc1	26569800	BISFUPGZBPMJQU-UHFFFAOYSA-N	244.246	2.337	0	1	BEAF	
OCCCOc1cccc(CN2CCCCC2)c1	27524591	JACPUZOKPSTMTK-UHFFFAOYSA-N	249.354	2.434	0	1	BEAF	
Clc1ccc(N2CCn3cnnc32)cc1	101539569	XXDAVHHODCPXQC-UHFFFAOYSA-N	220.663	2.083	0	1	BEAF	
CC1(C)OC(=O)C[C@H]1c1nc2ccc(O)cc2[nH]1	586911210	QRKWTMSKLWDGSC-QMMMGPOBSA-N	246.266	2.078	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncco1)O2	587393589	IZKBWOLSUHXXSA-NSHDSACASA-N	244.250	2.272	0	1	BEAF	
Cc1ccnc2[nH]c(C[C@@H]3CCC(=O)[C@@H]3C)nc12	587963509	NRCIRUADIQBDDK-ZJUUUORDSA-N	243.310	2.424	0	1	BEAF	
c1cnc2[nH]cc(-n3cc(C4CC4)nn3)c2c1	653708512	TWSMCQRTUWSXAH-UHFFFAOYSA-N	225.255	2.021	0	1	BEAF	
Clc1ccc2ccn(CC3=NCCN3)c2c1	653842759	KATDBVQOMPBLFF-UHFFFAOYSA-N	233.702	2.296	0	1	BEAF	
N[C@H](Cc1ccc2ccccc2c1)N=O	957756831	SQFHRSBHGVMNEW-LBPRGKRZSA-N	200.241	2.434	0	1	BEAF	
CC(=O)[C@@H]1CO[C@@H](OCCc2ccccc2)[C@@H]1C	2356620309	MLZLTBQEUUTTTP-KCPJHIHWSA-N	248.322	2.443	0	1	BEAF	
O[C@@H]1c2c(F)cccc2N=C2CCCCN21	61945395	UGPPJDBSDVDSDI-GFCCVEGCSA-N	220.247	2.346	0	3	BEAF	
CC(C)(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O	103276110	KLCMPTBKOAGWSC-UHFFFAOYSA-N	247.294	2.123	0	1	BEAF	
CC(C)CCOc1cccc2nc(N)nc(N)c12	28971482	HKAQTBJPXXTTPX-UHFFFAOYSA-N	246.314	2.219	0	1	BEAF	
CCOC(=O)Cc1nc(C)oc1-c1ccco1	28225003	AJYBJKJPUDLFPI-UHFFFAOYSA-N	235.239	2.349	0	1	BEAF	
O=C(O)C=CC=CC=CC=CC=CC=CC(=O)O	2356596680	PXPBPRNNNVMUEY-UHFFFAOYSA-N	246.262	2.493	0	1	BEAF	
C[C@@H]1[C@H]2C=C[C@@]3(C)[C@@]1(C)CC[C@]31C(=O)O[C@@H](O)[C@@H]21	2356801041	QKKBBURYXPHDKF-ABZHMVRTSA-N	248.322	2.106	0	1	BEAF	
CN(C)[C@@H](c1ccccc1)C1(C)COCOC1	39215616	PRUYILAFUFMQGD-ZDUSSCGKSA-N	235.327	2.300	0	1	BEAF	
Cc1c2c(cc3c1[C@@H](O)C(C)(C)C3)C(=O)OCC2	13382683	NHBXPROMQJBCAH-CYBMUJFWSA-N	246.306	2.324	0	1	BEAF	biogenic
O=C(O[C@H]1C[C@H]2CCC[C@H]1N2)c1ccccc1	253635705	AKLGENRCHBXEKW-UPJWGTAASA-N	231.295	2.126	0	1	BEAF	in-vivo
CC[C@H](C)c1nc2nc(Cl)c[nH]c-2n1	587955880	LRCWJDBUVMTZLE-YFKPBYRVSA-N	210.668	2.471	0	1	BEAF	
N=C(CC(=O)c1cccc(Cl)c1)C(=O)O	13803789	QQKPTECPKGYUSD-UHFFFAOYSA-N	225.631	2.017	0	1	BEAF	
Cn1c2c(c3ccccc31)CCN1C(=O)CC[C@H]21	5580072	MKKDUNSRDKAXAQ-CYBMUJFWSA-N	240.306	2.398	0	1	BEAF	
CCCCCC[C@H]([C@@H](C)O)n1nccn1	12405533	SZPCWFFLUKBHMF-GHMZBOCLSA-N	211.309	2.170	0	1	BEAF	
O=C(O[C@@H]1C[C@H]2CCC[C@@H]1N2)C1CCCCC1	26507518	MITFBVJTVLMZJU-FRRDWIJNSA-N	237.343	2.393	0	1	BEAF	
CNc1nc(C)nc2c(-c3cccs3)cnn12	40845434	VEJSUFTUADMYSR-UHFFFAOYSA-N	245.311	2.203	0	1	BEAF	
CC(C)[C@@H]1C(=O)C[C@@]2(C)[C@H]3C(CO)=CC[C@@H]2[C@@H]13	102165016	HMEPWRJNLAEXQI-JSFFLRCESA-N	234.339	2.422	0	1	BEAF	
CCc1c(C(=O)[C@H](C)O)c2n3c1CCC[C@@H]3CC2	139769069	ZTLNQZWAVXTVID-VHSXEESVSA-N	247.338	2.438	0	3	BEAF	
O=P(O)(O)CCCc1c[nH]c2ccccc12	26398364	YFJFHOVCBUULMW-UHFFFAOYSA-N	239.211	2.278	0	1	BEAF	
CN1C(=O)CC[C@@H]2c3ccccc3CC[C@@H]21	40640508	GREXNIICGIQJBG-OLZOCXBDSA-N	215.296	2.337	0	1	BEAF	
C/C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@@H](C)C2	70450864	PWWSISOORXDCMX-AVIYOAGYSA-N	244.338	2.077	0	1	BEAF	biogenic,in-vitro
CCOCc1ccc(-c2nc3cnncc3[nH]2)o1	586903026	LDFMJQTVGFFCOQ-UHFFFAOYSA-N	244.254	2.149	0	1	BEAF	
CC(C)[C@H](N)c1nc2ccnc(Cl)c2[nH]1	587258604	HCAFWSBIJOKERE-ZETCQYMHSA-N	224.695	2.267	0	1	BEAF	
COc1ccccc1-c1ccccc1CC(N)=O	1239541339	SFGYBFCMAKNAMZ-UHFFFAOYSA-N	241.290	2.390	0	1	BEAF	
c1ccc2ncc(OC[C@@H]3C[C@H]4C[C@H]4N3)cc2c1	1911577086	AJAVGMKGJFFREP-SLEUVZQESA-N	240.306	2.364	0	1	BEAF	
COc1ccc(C[C@H]2OC(=O)C[C@H]2C)cc1	2356702514	HLWYNGDJDSHCPG-BXKDBHETSA-N	220.268	2.189	0	1	BEAF	
CN1CC=C(n2cnc3ccccc32)CC1	13652380	FOYWDILIMBMBDX-UHFFFAOYSA-N	213.284	2.213	0	1	BEAF	
CCCc1cc(=O)c2c(CC(=O)O)cccc2o1	14620073	BIAYPZYIPJYNTN-UHFFFAOYSA-N	246.262	2.373	0	1	BEAF	
C[C@@H](C1CC1)n1cnc2c(NC3CC3)ncnc21	26950429	KJNZYCPOHXXWGD-QMMMGPOBSA-N	243.314	2.372	0	1	BEAF	
CCCCOc1ccc(NC(=O)NO)cc1	29049097	FKWVJVMRDNFQAY-UHFFFAOYSA-N	224.260	2.376	0	1	BEAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@](C)(O)CO	34866779	XCNCWOPROFTLGU-RFGFWPKPSA-N	244.375	2.207	0	1	BEAF	endogenous,in-man
Cc1cc2[nH]c(C(=O)O)c(C)c2cc1C(=O)O	71334922	XPYXNTSCXWIJBU-UHFFFAOYSA-N	233.223	2.181	0	1	BEAF	
Nc1nc2ccccc2c2cc(CO)oc12	96914094	ZYZYENTWKQQOTC-UHFFFAOYSA-N	214.224	2.056	0	1	BEAF	
Cc1cc(C)n2ncc(C(=O)C(F)(F)F)c2n1	169318787	NSLUKBKYVMGXJA-UHFFFAOYSA-N	243.188	2.091	0	1	BEAF	
CC[C@@H](C)c1nc2c(S)nc(S)nc2[nH]1	587956484	RSTJUSPMOLMCHY-SCSAIBSYSA-N	240.357	2.444	0	1	BEAF	
CC(C)c1ccc2nc([C@@H](N)[C@@H](C)O)[nH]c2c1	1857557597	DGHNWZJTTIQFIJ-PELKAZGASA-N	233.315	2.067	0	1	BEAF	
COc1cc2nc([C@H](N)[C@@H](C)F)[nH]c2cc1C	587126285	WLNIPBWNFOYLPW-RDDDGLTNSA-N	237.278	2.238	0	1	BEAF	
CC[C@H](C)Cc1ccc2c(O)nc(O)nc2n1	587561279	NAAHYBZHBSOAAO-ZETCQYMHSA-N	233.271	2.025	0	1	BEAF	
CC(C)[C@H](O)CCCCC[C@H]1C=CC(=O)O1	2356808355	YRYNLBKJVMEPQP-NWDGAFQWSA-N	226.316	2.435	0	1	BEAF	
Nc1nc2ccccc2n1C(=O)c1ccccc1	807063	RQUFEIGQKKAODE-UHFFFAOYSA-N	237.262	2.307	0	3	BEAF	
C1CC[C@@H]2[C@@H](C1)CCC[C@H]2NC1=NCCO1	1639487	ARGKDOYQHZOQEK-QJPTWQEYSA-N	222.332	2.321	0	1	BEAF	
Cc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2	73386207	AHIPDOPILOPNHM-FZMZJTMJSA-N	233.311	2.229	0	1	BEAF	
COc1ccc2cc(C[C@@H](O)[C@H](C)O)ccc2c1	141305918	MCZLAGYGEYMZAQ-ZUZCIYMTSA-N	246.306	2.133	0	1	BEAF	
CSCCN1C[C@H](c2ccccc2)NC1=O	196415751	IZFCJBVYODRRRU-LLVKDONJSA-N	236.340	2.116	0	1	BEAF	
Cc1cncc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c12	586910025	NBYQAGTYAPTWFZ-QMMMGPOBSA-N	245.282	2.075	0	1	BEAF	
O=NCc1ccc(-c2nc3ncncc3[nH]2)cc1	587190232	LBMOUZMCCDPKHD-UHFFFAOYSA-N	239.238	2.286	0	1	BEAF	
CNCCN1CCC[C@H](Cc2ccccc2)C1	1235672958	JUDPMRRWNRXOOF-OAHLLOKOSA-N	232.371	2.161	0	1	BEAF	
CC(C)NCCCN1CCc2cccc(O)c21	1857642264	XYIKOSCFESHOJO-UHFFFAOYSA-N	234.343	2.143	0	1	BEAF	
CC(=O)Nc1cccc(-c2cn3c(n2)CCC3)c1	1857772398	ARTHFRPUYUQHNY-UHFFFAOYSA-N	241.294	2.455	0	1	BEAF	
CC[C@@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@@H]1[C@@H]23	36387186	BSRDYCVTHYSZET-YAMSLAJTSA-N	235.327	2.003	0	3	BEAF	
COc1c2n(c3ccc(Cl)cc13)CCNC2	17969	JJJQHZGAEPDWLP-UHFFFAOYSA-N	236.702	2.407	0	1	BEAF	
COc1cccc2c1C[C@H](N(C)C)CC2	3800016	VKACGGQZJQUCMN-LLVKDONJSA-N	205.301	2.114	0	1	BEAF	
CC(c1ccccc1)(n1ccnc1)n1ccnc1	28764853	OYPRTTXKMJPUTB-UHFFFAOYSA-N	238.294	2.349	0	1	BEAF	
CN(CCO)C(=N)Cc1ccc2ccccc2c1	29414425	OYFPYEKRNXDCCZ-UHFFFAOYSA-N	242.322	2.284	0	1	BEAF	
CCO[C@H](O)/C=C\C=C/CCCC(C)=O	238788392	LKYPGHVBAHETHH-QWWAKBKLSA-N	212.289	2.213	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@@]12c1ccccc1	299815320	OPWWFTVBORMGFH-DZSKQSNASA-N	237.346	2.413	0	1	BEAF	
CCN(CC)C[C@@H]1C[N@@]1Cc1ccccc1	1857622698	ROCOLALRGOGREI-GDBMZVCRSA-N	218.344	2.213	0	1	BEAF	
Cc1cc(=O)c(O)c(Cc2ccc(F)cc2)o1	1857649359	ARFRIBFSOYSGSS-UHFFFAOYSA-N	234.226	2.384	0	1	BEAF	
CC(C)C[C@@H]1Cc2c[nH]nc2-c2c[nH]nc21	28131962	RLYJZQKMTLQQIR-MRVPVSSYSA-N	216.288	2.486	0	1	BEAF	
C[C@H](O)[C@@H](C)OC(=O)C=Cc1ccccc1	2356557780	BRGBDGARGSNVOD-WDEREUQCSA-N	220.268	2.012	0	1	BEAF	
CCCCCn1c(N)nc2c(N)cccc21	299833356	RSUQBVCZDZWGIK-UHFFFAOYSA-N	218.304	2.391	0	1	BEAF	
Fc1cnc2[nH]c(C(F)(F)C(F)F)nc2c1	587088942	GEEJPHKKBAHKMZ-UHFFFAOYSA-N	237.131	2.454	0	1	BEAF	
CC[C@H](C)c1nc2ccc(C(N)=O)cc2[nH]1	587956001	NEFONROVVVXZPA-ZETCQYMHSA-N	217.272	2.175	0	1	BEAF	
c1cc(-c2ccc(N3CCOCC3)nn2)cs1	207513497	CSIXHLNIMOYWPM-UHFFFAOYSA-N	247.323	2.042	0	1	BEAF	
CCCCC(=O)Nc1ccc2[nH]c(=N)ncc2c1	1857572523	VJLCWFXCSAIESU-UHFFFAOYSA-N	244.298	2.171	0	1	BEAF	
Nc1cnc(CNc2ccccc2Cl)cn1	13682589	HHYYZAZAYYRBLH-UHFFFAOYSA-N	234.690	2.324	0	3	BEAF	
CCCCCC[C@H]([C@@H](C)O)n1ccnn1	3814309	TZLUBGSAPXMWLX-GHMZBOCLSA-N	211.309	2.170	0	1	BEAF	
Cc1c(O)cc(O)cc1[C@@H](C)[C@H](C)OC=O	13335213	XUZKAVLWQWBRNE-CBAPKCEASA-N	224.256	2.071	0	1	BEAF	biogenic
CCc1cn2c(CC)nc3c(C)nn(C)c3c2n1	27523906	CHXHZHFPNRFMCS-UHFFFAOYSA-N	243.314	2.049	0	1	BEAF	
O=C1C=CCCN1C(=O)/C=C/c1ccc(F)cc1	95798320	FVAFXGKPPDINBP-RMKNXTFCSA-N	245.253	2.154	0	1	BEAF	
O=c1cc(CCc2ccccc2)occ1O	96272004	PJPIHIBAZHQMCG-UHFFFAOYSA-N	216.236	2.131	0	1	BEAF	
CCCNCc1cc2ccccc2oc1=O	103269029	CJBPGDPRUYWCPW-UHFFFAOYSA-N	217.268	2.293	0	1	BEAF	
Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1	165648237	YPAQIAZVIPIPPM-UHFFFAOYSA-N	247.319	2.309	0	1	BEAF	in-vitro
CC1=C(/C=C\[C@@H](C)O)C(C)(C)C[C@@H](O)C1	195787503	JUFKQNCQDFHWFD-MXFLAHGMSA-N	210.317	2.421	0	1	BEAF	
CCCC(=O)N1CCC[C@]1(C)c1nc(C)no1	299851007	SOPVNEIOZKIRAB-GFCCVEGCSA-N	237.303	2.016	0	1	BEAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(Cl)c2[nH]1	587234402	FKJDICQYTADHNN-BQBZGAKWSA-N	249.701	2.066	0	1	BEAF	
Oc1cc2nc(Br)ccc2[nH]1	957582585	YKXGCWFNAOPVCN-UHFFFAOYSA-N	213.034	2.031	0	1	BEAF	
CC(C)(C)O[C@H]1OC(=O)C(Cl)=C1Cl	1857768233	YJYORKBURRPJFQ-SSDOTTSWSA-N	225.071	2.374	0	1	BEAF	
COC(=O)c1ccc2[nH]c(C(C)(C)O)c(C)c2c1	15935750	QNEIDIDPOIQIPE-UHFFFAOYSA-N	247.294	2.490	0	3	BEAF	
CC(C)(O)c1cc2ccccc2c(=O)o1	61969184	ZXHKQPWKPGYUNR-UHFFFAOYSA-N	204.225	2.020	0	3	BEAF	
C[C@@H]1O[C@@]2(C)C=CCC(C)(C)C2=C[C@@H]1O	15169238	ULAJGYNCWKGREU-KWBADKCTSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
NC[C@]12N[C@H](Cc3ccccc31)c1ccccc12	26014264	BPDAOPLNZXIVQI-CVEARBPZSA-N	236.318	2.089	0	1	BEAF	
CC[C@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@@H]23	38140541	BSRDYCVTHYSZET-ZHSDAYTOSA-N	235.327	2.003	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cnc(Cl)[nH]c-2n1	586900632	IAJKPCWHHQCDGK-ZETCQYMHSA-N	240.694	2.037	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(F)c(F)c(F)c2[nH]1	586917070	KYSBQBMANSLWBD-ZQEGFCFDSA-N	228.173	2.440	0	1	BEAF	
O=C1C[C@@H]([C@@H]2CCCO2)Nc2ccccc21	1857773339	WLGVEKLKLHGWAE-AAEUAGOBSA-N	217.268	2.233	0	1	BEAF	
CN(CCN(C)c1ccccn1)c1ccccn1	179974	FDAGGDZCAMSSSO-UHFFFAOYSA-N	242.326	2.049	0	1	BEAF	
CCCCc1noc([C@@H]2CN3CCC2CC3)n1	3793101	ISNGKKMSOUVHQA-LLVKDONJSA-N	235.331	2.221	0	1	BEAF	
CC(=O)c1c(O)oc2ccc(C)cc2c1=O	103897806	YDYKAHKDLZBTFH-UHFFFAOYSA-N	218.208	2.010	0	1	BEAF	
CC[C@@H]1[C@@H](C)[N@]1S(=O)(=O)c1ccc(C)cc1	2356317017	KEVHUWHHXNIWFD-RTXFEEFZSA-N	239.340	2.166	0	1	BEAF	
O=C(O)c1cc2c3ccccc3nc-2c[nH]1	2493881	AQDZTJDUYKBYKF-UHFFFAOYSA-N	212.208	2.366	0	1	BEAF	biogenic,in-vivo
Cc1cc2c3c(cc(=O)cc-3o1)C[C@@H](C)O2	49016123	FSDVTWRZVXYMTO-SSDOTTSWSA-N	216.236	2.376	0	1	BEAF	
N[C@@H](c1nc2cc(Cl)cnc2[nH]1)C1CC1	587255263	ARFUKZWZUDCLPK-MRVPVSSYSA-N	222.679	2.021	0	1	BEAF	
Cc1ccc2c(c1)SC(=S)N1CCN=C21	1857616364	GMZLHKSEGJIFAH-UHFFFAOYSA-N	234.349	2.448	0	1	BEAF	
C[C@H]1C(=O)S[C@](C)(Cc2ccccc2)C1=O	169717823	IXQWROUKKBPBRI-NOZJJQNGSA-N	234.320	2.466	0	1	BEAF	
COc1cccc2c1C[C@@H](N1CCCC1)CO2	12355907	HDUPNKAXLWKEFD-LLVKDONJSA-N	233.311	2.095	0	1	BEAF	
COc1c2c(cc3occc13)[C@@H](O)[C@@H](C)OC2=O	13408243	FDLXWTAXBWPMFB-KBUNVGBDSA-N	248.234	2.034	0	1	BEAF	endogenous,in-man
O=C1c2cccc3cccc(c23)[C@@H]2NCCCN12	34172865	GCAPKUKTUYGOSO-CQSZACIVSA-N	238.290	2.288	0	1	BEAF	
Cc1cc([C@H]2CC[C@H]3CC[C@@H]2N3C)on1	36079911	WELWZFRBQHTDAB-DCAQKATOSA-N	206.289	2.323	0	1	BEAF	
CC[C@@H](N)[P@@](=O)(O)Oc1ccc(C)cc1	49087913	JRDPXKDXTPUQOY-JTQLQIEISA-N	229.216	2.254	0	1	BEAF	
CCNC(=O)CCc1nc2ccc(F)c(C)c2[nH]1	587229709	BVTNCKKCVPUFFH-UHFFFAOYSA-N	249.289	2.079	0	1	BEAF	
CC1(C)NC(=S)N(c2ccc(Cl)cc2)N1	1772643870	DNHKHZCSRFFAGI-UHFFFAOYSA-N	241.747	2.275	0	1	BEAF	
CCN(CC)C[C@@H]1C[N@]1Cc1ccc(OC)cc1	1857622674	FZHKRMXSIWEPCK-PBHICJAKSA-N	248.370	2.221	0	1	BEAF	
C[C@@H]1SC(=O)C(C)(C)N(C2CCCC2)C1=O	27880952	YRFFURNCPYYBFT-QMMMGPOBSA-N	241.356	2.198	0	1	BEAF	
C=C(C(=O)O)[C@H](O)c1ccc(C(F)(F)F)cc1	71784231	AXZZCQOYDFAONT-VIFPVBQESA-N	246.184	2.380	0	1	BEAF	
Clc1ccc(N2O[C@@H]3C=C[C@H]2C3)nc1	140149088	FCYQVPCUWTWQEY-DTWKUNHWSA-N	208.648	2.184	0	1	BEAF	
Cc1ccc(C)c2c1NC(=O)[C@]21C[C@H](C)C(=O)O1	653901690	COGKBVWBMZEMEA-XPTSAGLGSA-N	245.278	2.034	0	1	BEAF	
COc1cc2nc(C[C@@H](C)O)[nH]c2cc1Cl	586893776	WNXQWCRVFLYDLL-ZCFIWIBFSA-N	240.690	2.148	0	1	BEAF	
COC[C@@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587399233	HLCNGBUUXPBETD-RNCFNFMXSA-N	249.310	2.194	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)C1	587247388	QSVGCZVEQLQPAL-IONNQARKSA-N	241.298	2.034	0	1	BEAF	
C[C@H](O)Cn1nc2cc1Oc1ccc(F)cc1-2	587875135	NSGVXLUYAZCFCM-ZETCQYMHSA-N	234.230	2.176	0	1	BEAF	
Cc1cc(C)c2c(CC(=O)O)c(O)[nH]c2c1	957950233	DWMTVUNNYXRLPV-UHFFFAOYSA-N	219.240	2.117	0	1	BEAF	
CC(C)=CCn1c2c(ccc1=O)[C@H](N)CCC2	13743325	OHJKDRWPJOVOAS-GFCCVEGCSA-N	232.327	2.151	0	1	BEAF	
CCCCn1c(C)c(C)c2c(O)oc(=O)nc21	169721492	WJHZPBQEGUWITM-UHFFFAOYSA-N	236.271	2.112	0	1	BEAF	
COc1cccc2c1C=C(C[C@@H]1CN=CN1)CC2	13862058	OMVHNYLXKNAIID-CYBMUJFWSA-N	242.322	2.415	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(O)CO)C1(C)C	13372864	VVQCFCMDMCMZBG-JWOJSXKRSA-N	238.371	2.438	0	1	BEAF	biogenic
CCCc1cc2cc3c(cc2c(=O)o1)OCO3	15115379	UQMOOBFMUJITLL-UHFFFAOYSA-N	232.235	2.474	0	1	BEAF	
COc1ccc(/C(=C/Br)CN)cc1	26577911	OSAMAGVXEVEGTC-RMKNXTFCSA-N	242.116	2.390	0	1	BEAF	
CCN(CC)CCC[C@H](C)NC1=CC=NCC1	40863547	MKGFIPSYIAQVRR-ZDUSSCGKSA-N	237.391	2.445	0	1	BEAF	
c1ccc2c(c1)CCCc1cnc3ncnn3c1-2	45315635	UNCQBGZSJQSQPZ-UHFFFAOYSA-N	236.278	2.280	0	1	BEAF	
Cc1sc2nc(CF)[nH]c(=O)c2c1C	103185026	IIIPMHVVDAFIIT-UHFFFAOYSA-N	212.249	2.071	0	1	BEAF	
O=c1[nH]c2cccnc2n1-c1ccccc1Cl	169316508	UKGZECNMSSODGC-UHFFFAOYSA-N	245.669	2.367	0	1	BEAF	
N[C@@H]1CCCn2nc(COc3ccccc3)cc21	299838185	MABXCUBNFHPRFM-CYBMUJFWSA-N	243.310	2.256	0	1	BEAF	
CCO[P@]1(=O)CCCC(C(=O)OC)=C(C)O1	653758659	OMPKNKOTSKEQOH-MRXNPFEDSA-N	248.215	2.473	0	1	BEAF	
CN1C[C@@](O)(c2ccccc2)Oc2ccccc21	1857750381	KYOBUEYZPRYSDT-HNNXBMFYSA-N	241.290	2.361	0	1	BEAF	
CCCC[C@@H](O)C=CC=CC(=O)NCC(C)C	2356495091	FQISRHWNQFKXMA-CYBMUJFWSA-N	239.359	2.422	0	1	BEAF	
CC1=C[C@@H]2[C@H](O)[C@@H]3OC(=O)C=C3C(C)(C)[C@@H]2CC1	2356538077	QPSXGPKMLOFJDQ-GIFSMMMISA-N	248.322	2.211	0	1	BEAF	
CC=C(C)[C@H]1OC(=O)C(C)(C)C(=O)[C@H]1C	2356620774	FCTVAZHNKONSMQ-DTWKUNHWSA-N	210.273	2.109	0	1	BEAF	
COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2CC[C@H]1N2C	100805960	ODWJKBSYGHJPOP-SYQHCUMBSA-N	245.322	2.036	0	1	BEAF	
CC/C=C/CNC(=O)OCCCc1c[nH]cn1	71317910	XKLZVGNXQNXIRV-ONEGZZNKSA-N	237.303	2.035	0	1	BEAF	
COc1cccc2c1N[C@H](C(=O)O)[C@@H]1CCC[C@H]21	1911582962	BGTVMDCLIVIRLC-JQEORGNBSA-N	247.294	2.458	0	1	BEAF	
CCCC(=O)N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@]12C	254224431	PBKXDKBOHVPXKQ-HLUDZXISSA-N	245.366	2.439	0	1	BEAF	
C[C@H](O)Cc1nc2ccc(C(C)(C)C)nc2[nH]1	586889061	DWDOJBDYRXHKJI-QMMMGPOBSA-N	233.315	2.179	0	1	BEAF	
NCc1cc(Oc2cccc3[nH]ccc23)ncn1	1857585317	IMSGLQHHFVWQEG-UHFFFAOYSA-N	240.266	2.209	0	1	BEAF	
NC(=O)c1cccc2c1ncn2-c1ccccc1	13782614	WRSQPWFEWNUDQR-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	
CCCCc1noc(C2=C[C@H](C)CNC2)n1	13820189	WCENAKFFYLPIPK-VIFPVBQESA-N	221.304	2.035	0	1	BEAF	
O[C@H]1[C@@H]2CCC[C@@H]1C[C@@H]1CCCC[C@]12O	169691119	LGLZRUQGFUJOOH-SJHCENCUSA-N	210.317	2.089	0	1	BEAF	
O=Cc1ccc2c(-c3cccnc3)n[nH]c2c1	167581801	PZZCCARVHSMPGQ-UHFFFAOYSA-N	223.235	2.437	0	1	BEAF	
CC1OCC([C@H](c2ccccc2)N(C)C)CO1	39215622	NIOPXVUUFUEENU-UBHUBRDASA-N	235.327	2.298	0	1	BEAF	
CCO[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)O1	1636398	NJMBLMQLZWLRHO-PWSUYJOCSA-N	235.283	2.215	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@]1(C)C2(C)C	2356436258	GGIZQHYBDDDWDX-YAMSLAJTSA-N	240.343	2.371	0	1	BEAF	
N[C@@H]1CCCCNCCc2c1[nH]c1ccccc21	34516808	UWSGEWMTRVDJPU-CYBMUJFWSA-N	243.354	2.484	0	1	BEAF	
COc1cc(C2O[C@@H](C)[C@H](C)O2)ccc1O	95618258	JZJHVHUFPUYAJF-YUMQZZPRSA-N	224.256	2.223	0	1	BEAF	endogenous,in-man
N=c1cc[nH]cc1-c1nc2ccnc(Cl)c2[nH]1	587249184	ISTDUJYWPLFLRD-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
N[C@@H](N=O)c1cccc(Br)c1	957574194	UHZRDQJTDIYTBM-ZETCQYMHSA-N	215.050	2.173	0	1	BEAF	
CNCC12C3[C@H]4CC[C@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31	169347941	XDOGHGRAZIXIAD-SSDLDBODSA-N	203.329	2.134	0	1	BEAF	
Cc1cnoc1/C=C1\CN2CCC1CC2	13802455	FFRSJKCBJNDCID-IZZDOVSWSA-N	204.273	2.092	0	1	BEAF	
c1nc2cc3c(cc2o1)[C@H]1CNC[C@@H]3C1	28526228	UHNFCUJGZZMJNI-JGVFFNPUSA-N	200.241	2.002	0	1	BEAF	
On1cc(C2CCNCC2)c(-c2ccccc2)n1	49069328	ANXSGXNESLKHJQ-UHFFFAOYSA-N	243.310	2.254	0	1	BEAF	
CCOC(=O)C1=C[C@@H]2c3ccccc3N[C@H]2C=N1	49606033	RWFIRDIGYNJPOU-MFKMUULPSA-N	242.278	2.096	0	1	BEAF	
O=C1c2ccccc2OC[C@@H]1c1cccnc1	84618159	LTXHGHYAZXPMRV-GFCCVEGCSA-N	225.247	2.441	0	1	BEAF	
CCC[C@@H](C)c1cc(=O)n(C(=O)N(C)CC)o1	299863840	LQWIQCMBXAJMJM-SECBINFHSA-N	240.303	2.265	0	1	BEAF	
N[C@H](c1ccsc1)c1nc2ccc(O)cc2[nH]1	587026253	WGEUYOOZQUGLTE-LLVKDONJSA-N	245.307	2.378	0	1	BEAF	
O=C(OCc1ccco1)c1cccnc1	241593	ADZXBEBBPNAVGN-UHFFFAOYSA-N	203.197	2.032	0	3	BEAF	
c1nc(COC[C@@H]2C[C@@H]3CC[C@@H]2C3)c[nH]1	100844700	XKIJLFDRWKVEML-MXWKQRLJSA-N	206.289	2.363	0	1	BEAF	
Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)cc1	28768070	KFKZDUNWUYMZTO-GXTWGEPZSA-N	237.343	2.121	0	1	BEAF	
Oc1[nH]cnc2c(Cc3ccccc3)cnc1-2	100738868	QNBBIHMYZYWMII-UHFFFAOYSA-N	225.251	2.206	0	1	BEAF	
CC[C@@H](O)CCCCC[C@@H]1C=CC(=O)O1	2356645847	GQVVVENSHMEKAQ-GHMZBOCLSA-N	212.289	2.189	0	1	BEAF	
Cc1ccccc1Oc1ccc2nncn2n1	49125663	ALZHBYNLMUCDQM-UHFFFAOYSA-N	226.239	2.225	0	1	BEAF	
CCCCc1ccn(-c2cc(C(=O)O)ccn2)n1	148178505	NRGSAZMZQWJSRB-UHFFFAOYSA-N	245.282	2.308	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@@H]1C1CCOCC1	1857571456	VQWQHODSSGPNGU-LLVKDONJSA-N	238.331	2.046	0	1	BEAF	
COc1cc(O)c(C)c2c1[C@@H](OC)O[C@@H](C)C2	13460339	RVFOCWYFTDZVOO-CPFSXVBKSA-N	238.283	2.315	0	1	BEAF	biogenic
COc1cc2c(cc1OC)CC(N1CCCC1)C2	13471404	QBLCMEXZWCBQBF-UHFFFAOYSA-N	247.338	2.267	0	1	BEAF	
Cc1cc(=O)cc(OCC(F)(F)F)s1	28636783	LWDMVRCCKHJTLV-UHFFFAOYSA-N	224.203	2.358	0	1	BEAF	
CSCCCCCCC[C@H](N)C(=O)O	56874438	GYYOKOIBHIWNHE-VIFPVBQESA-N	219.350	2.102	0	1	BEAF	in-vitro
CNc1c2ccccc2nc2c1c(C)nn2C	169325310	LHGUSIWUDRNOKJ-UHFFFAOYSA-N	226.283	2.472	0	1	BEAF	
O=[S@@](CCc1ccccc1)C(F)F	1857565163	GMMRTTFKRVDBIV-ZDUSSCGKSA-N	204.241	2.200	0	1	BEAF	
CCC[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1	4097630	SQAZDQDTNRHIGZ-NNPIPJJVSA-N	212.289	2.189	0	1	BEAF	in-vitro
COC(=O)[C@@]12CCCC(=O)[C@@H]1[C@H]1CCCC[C@H]12	5842119	HMHHOJUUTHCEJI-HEQLZXTPSA-N	236.311	2.335	0	1	BEAF	
O=C(COCCCc1c[nH]cn1)c1ccccc1	13560949	RQWFDWSKEATSEN-UHFFFAOYSA-N	244.294	2.242	0	1	BEAF	
CCc1scnc1C(=O)Nc1nccs1	28121932	NEKHNMNDRFKPAI-UHFFFAOYSA-N	239.325	2.414	0	1	BEAF	
C[C@H](NC(C)(C)C)[C@H](O)COc1ccccc1	28229053	BWOFUFOPJQMSMN-WCQYABFASA-N	237.343	2.203	0	1	BEAF	
NCC1(CC(=O)O)C[C@@H]2CCCC[C@@H]2C1	34381097	ONKWZNBXHSMMDK-DHHPTOIESA-N	211.305	2.006	0	1	BEAF	
Nc1nc2ccccc2c2cc(CCO)oc12	96914095	IZPSJXGQMFSVCA-UHFFFAOYSA-N	228.251	2.098	0	1	BEAF	
CNC(=O)c1cc2c3ccccc3nc-2cn1C	377454770	ZKYQRCKZQZBROA-UHFFFAOYSA-N	239.278	2.038	0	1	BEAF	
CC(=O)[C@@H]1Cc2c(c(O)c3ccccc3c2O)O1	957814892	RJLRCQKBDARJQY-NSHDSACASA-N	244.246	2.144	0	1	BEAF	
CC(=O)[C@H](C)c1oc(C)c(C)c(=O)c1C	2356828850	ILSZIMHQQLEQOP-LURJTMIESA-N	208.257	2.258	0	1	BEAF	
CCCc1cc2c(OC)ccc(O)c2c(=O)n1C	199723490	PGPIVGCENBVMOI-UHFFFAOYSA-N	247.294	2.205	0	3	BEAF	
CCCCCCC(=O)[C@H](O)C(F)(F)F	26837352	PZYDZGXIVJRTOW-QMMMGPOBSA-N	212.211	2.449	0	1	BEAF	
CCN1c2cccc(Cl)c2C[C@H]1C1=NCCN1	28015056	FADQQDNLBYLDIQ-LBPRGKRZSA-N	249.745	2.093	0	1	BEAF	
CN(C)CCCOc1nonc1-c1ccccc1	40390848	DPDIBNCYXYRHFW-UHFFFAOYSA-N	247.298	2.067	0	1	BEAF	
CCCNc1nc(N2CCCC2)ncc1C	82212689	ZHJYMLSFIWHTKW-UHFFFAOYSA-N	220.320	2.207	0	1	BEAF	
CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1F	148458277	GZWKCRUNYXAWGK-UWVGGRQHSA-N	236.290	2.423	0	1	BEAF	
C[C@H](F)[C@H](N)c1nc2ccc3ncccc3c2[nH]1	587126229	VVVRVZMUPHQFKX-CPCISQLKSA-N	244.273	2.469	0	1	BEAF	
COc1ccc([C@H]2NN=C3CCC[C@@H]32)cc1	1857545982	WSBFMKGCZLWAMM-WCQYABFASA-N	216.284	2.496	0	1	BEAF	
CN(C)CCCOc1cc(-c2ccccc2)[nH]n1	13861426	ZRAIUCFYPHIDBF-UHFFFAOYSA-N	245.326	2.407	0	1	BEAF	
CCCCC/C=C(/C(=O)O)[C@@H](C)C(=O)OC	14439138	VLKIBLGHVSBSQN-NCXKZPMSSA-N	228.288	2.387	0	1	BEAF	
O=CN/C=C/c1ccc(Br)cc1	169335699	RPTUILPFGMTSJE-AATRIKPKSA-N	226.073	2.166	0	1	BEAF	
COC(=O)C/C=C1/c2ccccc2[C@H](O)[C@@H]1C	169340453	WXJPHQOFHTYCSW-YEHKBZSWSA-N	232.279	2.316	0	1	BEAF	
CCCCC[C@H](O)C[C@@H]1CCC(=O)O1	13461000	GNPDQWWIALTIDQ-UWVGGRQHSA-N	200.278	2.023	0	1	BEAF	
CCCN[C@H]1Cc2cc3nc(N)sc3cc2C1	13813255	BRWKJOUZUNEUTN-JTQLQIEISA-N	247.367	2.345	0	1	BEAF	
CCn1c(-c2nonc2Cl)nc2cnccc21	28463279	IZGYUNKVFOGOOL-UHFFFAOYSA-N	249.661	2.155	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cncnc2[nH]1	586911005	JSMDAPAXUMMERH-WPRPVWTQSA-N	232.287	2.026	0	1	BEAF	
COc1cc2c3c(c1)O[C@H]([C@@H]1C[C@H]1C)[C@@H](C2)C3=O	587447832	WATQXFCGNKNEBR-ITRRNOPPSA-N	244.290	2.467	0	1	BEAF	
CNCCN1CCC(CNc2ccccc2)CC1	1772605900	LQMZTSHUQPYZKP-UHFFFAOYSA-N	247.386	2.030	0	1	BEAF	
CCCCC(=O)c1ccc([C@H](O)[C@@H](C)O)o1	2356797932	OPYJFZAEBBEQJG-PRHODGIISA-N	226.272	2.067	0	1	BEAF	
CN(C)CCOc1cncc(N2CCCCC2)c1	474609743	UJICCOKPNCAOLV-UHFFFAOYSA-N	249.358	2.012	0	1	BEAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(O)cc2[nH]1	587964194	ZSTDYEYYAVVJEO-DTWKUNHWSA-N	244.294	2.426	0	1	BEAF	
Cc1cccc2c1SC(=S)N1CCN=C21	1857562081	JCHNUJLNFOMCKL-UHFFFAOYSA-N	234.349	2.448	0	1	BEAF	
CC[C@H]1CCC[C@@H](C)[C@@H]1NC1=NCCO1	13985	YOVBOVGCGOBAKN-VWYCJHECSA-N	210.321	2.177	0	1	BEAF	
CC1(C)C=Cc2c(cc(O)c3c2COC3=O)O1	13358924	TXGHTCBXRWNFDQ-UHFFFAOYSA-N	232.235	2.247	0	1	BEAF	biogenic
Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Cl	13491713	NRFLJMLBYYSXSW-QXFUBDJGSA-N	226.682	2.482	0	1	BEAF	
CN1CC[C@]23CCC[C@H]1[C@H]2Oc1c(O)cccc13	27765393	NEEUHMCLVMVASY-GLQYFDAESA-N	245.322	2.279	0	1	BEAF	
CC(C)c1[nH]c(-c2ccncc2)cc1C(N)=O	64526976	PSBSQCWVPKXBMK-UHFFFAOYSA-N	229.283	2.299	0	1	BEAF	
CC(C)(C)NC(=O)C(=O)[C@H]1C[C@@H]1c1ccccc1	72172352	FETDCTXAJCGLBF-NEPJUHHUSA-N	245.322	2.274	0	1	BEAF	
Cc1c(Cn2cncn2)[nH]c2cc(F)ccc12	587636361	YFKGQYJHDOJXMM-UHFFFAOYSA-N	230.246	2.255	0	1	BEAF	
CNC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587875590	RMUNEMNWBLCAAI-UHFFFAOYSA-N	233.202	1.982	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2ncc(Cl)cc2[nH]1	587968657	NCWQBYRDUDTEPN-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
CC(C)[C@@H]1N=C(S)N(c2ccccc2)N1	5230989	LEPCYFGTQDOPKC-SNVBAGLBSA-N	221.329	2.279	0	1	BEAF	
COc1ccc(OC)c(C[C@H](C)N(C)C)c1	6020978	AZSJYUNXTSRXEI-JTQLQIEISA-N	223.316	2.196	0	1	BEAF	
CC1(C)C=C2C=C(CO)C3(CC3)[C@](C)(O)[C@@H]2C1	14516056	YEDYYAKSTVQMBN-TZMCWYRMSA-N	234.339	2.422	0	1	BEAF	endogenous,in-man
CS/C=C/C(=O)N(C)C(=O)Cc1ccccc1	14638604	OWYIACNBEZFCBT-CMDGGOBGSA-N	249.335	2.091	0	1	BEAF	
CCN[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]24)[C@]1(C)[C@@H]35	27898970	PICQZWRBGKFMON-NGVBUYDGSA-N	203.329	2.132	0	1	BEAF	
CCOCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587400127	NXMYWAZIXKSTTH-SNVBAGLBSA-N	249.310	2.338	0	1	BEAF	
COc1ccc(CN2CCCC23COC3)cc1	1203956320	QWXDMBHGXVTHKQ-UHFFFAOYSA-N	233.311	2.060	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@@H](COc1cncc(Cl)c1)N2	1911578478	FDTZRZALSAIXEL-PTOFAABTSA-N	238.718	2.254	0	1	BEAF	
CC[C@H](C=C[C@](C)(O)CC(=O)O)C(C)C	2356544535	SZNQPFAEOXCITM-PWSUYJOCSA-N	214.305	2.451	0	1	BEAF	
CNNc1nnc(-c2ccccc2C)s1	26379900	MDZOZBDVEZRCGA-UHFFFAOYSA-N	220.301	2.060	0	1	BEAF	
CN(C)[C@H]1CCc2cc(O)c(Cl)cc2C1	29391456	XJNWSSWCIPDDRF-JTQLQIEISA-N	225.719	2.465	0	1	BEAF	
Cc1nonc1-c1nc2ccccc2o1	40866988	CDGMUEDXQDLTLF-UHFFFAOYSA-N	201.185	2.186	0	1	BEAF	
CC1(C)C=C(CN2CCCC2)C(C)(C)N1[O]	101969779	JUHHQLAORXCHKU-UHFFFAOYSA-N	223.340	2.227	0	1	BEAF	
O=C1C[C@H]2C[C@@H](C3CCCCC3)O[C@H]2O1	103292114	URLPUOYAMYJFLH-SCVCMEIPSA-N	210.273	2.245	0	1	BEAF	
OC[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587215999	QMAIVYULZQTJSS-JTQLQIEISA-N	239.318	2.431	0	1	BEAF	
CCCNCCc1cccc2[nH]c(O)cc12	957950248	UPKTYWALEVHZRL-UHFFFAOYSA-N	218.300	2.416	0	1	BEAF	
Oc1ccc2c(c1)C1(CC=CC1)NCC2	963341579	MSNKQURZQQOBCB-UHFFFAOYSA-N	201.269	2.083	0	1	BEAF	
O=C(/C=C1\CCc2ccc(F)cc21)N1CCC1	3823427	DORLOZVPUCOGGQ-DHZHZOJOSA-N	231.270	2.388	0	1	BEAF	
Oc1cc(Br)c(O)c2[nH]ccc12	13379439	QLTYFQFIBAIEHN-UHFFFAOYSA-N	228.045	2.342	0	1	BEAF	biogenic
Cc1cccc(-c2cnn3c(O)cc(O)nc23)c1	39651379	PXLCSUBOMYONPR-UHFFFAOYSA-N	241.250	2.116	0	1	BEAF	
CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1	95921181	WWJOMFPVPCGAKO-VIFPVBQESA-N	249.358	2.310	0	1	BEAF	in-vitro
CC1(C)C=Cc2c(ccc3c2OC[C@H](O)C3)O1	103241708	KAZSRFGQIWPLLH-SNVBAGLBSA-N	232.279	2.167	0	1	BEAF	
CSCC(C)(C)c1nc2ccnc(O)c2[nH]1	586969064	MYGYUJNQGJLVPC-UHFFFAOYSA-N	237.328	2.304	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](CO)[C@H](C)CC	2356538292	ZOKXIFXOULCJPE-PWSUYJOCSA-N	225.332	2.032	0	1	BEAF	
C[C@@H]1CCCCCC[C@H](O)/C=C/C(=O)O1	5763542	KANOICQRSIXTJU-OJLMFNQTSA-N	212.289	2.189	0	1	BEAF	
COc1cccc(OC2=CCN(C)CC2)c1	13603029	QFPWYQWVCIKGNC-UHFFFAOYSA-N	219.284	2.293	0	1	BEAF	
NC(=O)CC(=O)c1cccc(-c2ccccc2)c1	14960904	KAMGQLFIBXWAHV-UHFFFAOYSA-N	239.274	2.412	0	1	BEAF	
[O-][N+]1=Cc2ccccc2CCC12CCOCC2	27555071	UNPJGZFVGYOPPS-UHFFFAOYSA-N	231.295	2.111	0	1	BEAF	
Nc1ccc2cccc(OC[C@@H]3CCCO3)c2n1	28390356	JOWDKABHJYWUMV-NSHDSACASA-N	244.294	2.375	0	1	BEAF	
C[C@H]1OC[C@H]2S[C@]3(CCO[C@@H]3C)S[C@H]12	38613539	KKEFRICKADNKCV-VVULQXIFSA-N	232.370	2.127	0	1	BEAF	in-man
CNCC[C@@H]1CCO[C@H](c2ccccc2)O1	71281659	XOUAHCDKUNMPLM-OLZOCXBDSA-N	221.300	2.100	0	1	BEAF	
Cc1ccc2nc([C@@H](N)c3ccsc3)[nH]c2n1	587028187	WKORBZBNVGHVQN-JTQLQIEISA-N	244.323	2.376	0	1	BEAF	
CCC=CC[C@H]1CC(=O)C[C@H]1CC(=O)O	2356540839	AUAYBDNKDWXWEX-UWVGGRQHSA-N	210.273	2.413	0	1	BEAF	
CO[C@@H](C)c1ccc([C@@H]2CCC(=O)O2)o1	2356544726	AJLZGQWGVBRJHY-XVKPBYJWSA-N	210.229	2.365	0	1	BEAF	
CC1(C)N[C@H]1c1cc(O)nc2ccccc12	2356718031	IVKJBOFMNLMFIA-LBPRGKRZSA-N	214.268	2.363	0	1	BEAF	
CC(C)CC(=O)c1cc(CO)ccc1O	2356816317	CZWHKEJZNOGUGC-UHFFFAOYSA-N	208.257	2.113	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)OC2(C)C	5166409	XRKZFZWIYZDOQO-FOGDFJRCSA-N	212.289	2.286	0	1	BEAF	biogenic,in-vitro
O[C@H]1c2ccccc2[C@@H]2N[C@H]1c1ccccc12	27887256	IMCJXWYFNKLZSJ-ILXRZTDVSA-N	223.275	2.467	0	1	BEAF	
C/C(=C\c1ccc(Cn2ccnc2)cc1)C(=O)O	36242140	TZEZCAATMMAMLB-DHZHZOJOSA-N	242.278	2.419	0	1	BEAF	
CC(C)Oc1ccc2nc(C[C@H](C)O)[nH]c2c1	586891851	PZJNCIDHRMASHA-VIFPVBQESA-N	234.299	2.273	0	1	BEAF	
CC1(C)OC(=O)C[C@@H]1c1nc2ccc(O)cc2[nH]1	586911207	QRKWTMSKLWDGSC-MRVPVSSYSA-N	246.266	2.078	0	1	BEAF	
NC(=O)c1ccc2c(c1)C=COC(=CCl)O2	2356721058	SBGGYNNFSVGKKF-UHFFFAOYSA-N	237.642	2.203	0	1	BEAF	
Cc1ccc(C(=O)CN2C=CS[C]2N)cc1	2356868789	HVNFJVDUBPUREC-UHFFFAOYSA-N	233.316	2.103	0	1	BEAF	
Cc1ccnc(N2C(=O)c3ccccc3[C@@H]2O)c1	4914633	NEKYOTRRQORTES-ZDUSSCGKSA-N	240.262	2.041	0	3	BEAF	aggregator
COc1cc(OC)c2c(c1)O[C@@H](C)C=C2	14590506	KHWXWTYQXRGBGB-QMMMGPOBSA-N	206.241	2.498	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CCC=C(CO)CO	14690749	BPKXTDIRERUUAY-PEGGXJLSSA-N	236.355	2.360	0	1	BEAF	biogenic,in-vitro
CC[C@@H](Oc1c(C)cccc1C)C1=NCCN1	27704185	WPHKHVBMBVJDSQ-GFCCVEGCSA-N	232.327	2.463	0	1	BEAF	
CCn1[nH]c(C)c2c(C(F)(F)F)cc(=O)nc1-2	137432617	VMYXKXRENLNRMH-UHFFFAOYSA-N	245.204	2.023	0	1	BEAF	
O=C1NC(=O)N(c2ccccc2)[C@@H]2CCCC[C@@H]12	140522575	QWJDIIQQWOBWDO-VXGBXAGGSA-N	244.294	2.302	0	1	BEAF	
c1oc(-c2nc3cnncc3[nH]2)c2c1CCC2	586904762	ASDLUHPKCZNGAY-UHFFFAOYSA-N	226.239	2.102	0	1	BEAF	
Cc1cc2c(cc1F)[C@@](C)(c1cn[nH]c1)NCC2	962303264	WECALQBIJKCALP-CQSZACIVSA-N	245.301	2.266	0	1	BEAF	
CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1	1857750361	IAJFNDAYMMZYCL-YFHOEESVSA-N	248.307	2.077	0	1	BEAF	
O=C1C(O)=C(c2ccc(F)cc2)[C@H]2CCCN12	1857768766	ZTXBIVRLRLURLR-SNVBAGLBSA-N	233.242	2.099	0	1	BEAF	
C[C@@H]1c2[nH]c3ccccc3c2C(=O)[C@H](O)[C@H]1C	2356678057	QCKVUTCVXGLZQC-UVPNAGLESA-N	229.279	2.465	0	1	BEAF	
COC[C@H](C)Oc1cccc2ccc(N)nc12	28370269	HFVYCRXMQPWHFZ-VIFPVBQESA-N	232.283	2.231	0	1	BEAF	in-vivo
COc1ccc2cc3c(cc2n1)[C@@H]1CNC[C@@H]3C1	101031450	CAONSCPWSFMLMS-QWRGUYRKSA-N	240.306	2.418	0	1	BEAF	
CCN(C(=O)C[C@H](C)N)c1c(C)cccc1C	169315835	CYKNEVDTDHBLNZ-LBPRGKRZSA-N	234.343	2.394	0	1	BEAF	
Clc1ccnc2[nH]c([C@H]3CCOC3)nc12	586912018	OICUSLSQFZTNGV-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
CCCCN(CCCC)C(=O)P(=O)(O)O	13561095	NEQAQLUTBGWNLE-UHFFFAOYSA-N	237.236	2.186	0	1	BEAF	
C[C@H](O)N1CCC(Cc2ccccc2)CC1	103282192	PGTQEBASZUIFFM-LBPRGKRZSA-N	219.328	2.279	0	1	BEAF	
Cc1cc(C)c2[nH]c(C3(O)CCOCC3)nc2c1	586913808	PJHJJYYDKPGXMK-UHFFFAOYSA-N	246.310	2.178	0	1	BEAF	
Cc1cncc2nc(-c3csc(O)n3)[nH]c12	587018395	YOXFRPBGYDGURP-UHFFFAOYSA-N	232.268	2.095	0	1	BEAF	
N=c1[nH]ccnc1-c1cc2c3c(cccc3n1)CC2	587210403	APLUQMHOCCOVSI-UHFFFAOYSA-N	248.289	2.203	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2ncc[nH]c-2n1	587970399	GQHHJDRKLNFZTL-RKDXNWHRSA-N	214.272	2.374	0	1	BEAF	
CC1(C)C(O)=C(O)N[C@H]1Cc1ccc(O)cc1	2356854331	RNRPPZYXOJFWQP-JTQLQIEISA-N	235.283	2.218	0	1	BEAF	
CC(C)=C[C@@H]1C[C@](C)(O)c2cc(O)c(=O)ccc21	13385435	RVSUBOUBGSVZRG-BMIGLBTASA-N	246.306	2.413	0	1	BEAF	biogenic
Oc1c2ccccc2nn1Cc1ccco1	13820708	YLBJOYCWMPNUQQ-UHFFFAOYSA-N	214.224	2.383	0	1	BEAF	in-vivo
O=C(O)c1[nH]nc2c1CC[C@H]2c1ccccc1	28948744	IEVZWFNMADRRQP-VIFPVBQESA-N	228.251	2.186	0	1	BEAF	
C[C@@]1(/C=C/c2ccc(O)cc2)C=CC(=O)O1	96921248	QLSMJLAQEKSARR-STMXVASLSA-N	216.236	2.277	0	1	BEAF	
COc1cncc(C2=C[C@@H]3CCC[C@@H](C2)N3)c1	100027126	USVAHAACEDZWOK-STQMWFEESA-N	230.311	2.388	0	1	BEAF	
Clc1ccc(N2O[C@H]3C=C[C@H]2C3)nc1	102973041	FCYQVPCUWTWQEY-IUCAKERBSA-N	208.648	2.184	0	1	BEAF	
COc1ccc(-c2ccncc2)c(C=O)c1O	169699592	CYNABUBZNGLJBG-UHFFFAOYSA-N	229.235	2.275	0	1	BEAF	
CCNC(=O)Nc1cc2ccccc2cn1	205493366	BBPWWKSYPVSFIL-UHFFFAOYSA-N	215.256	2.376	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2c(F)cccc2[nH]1	587969757	WGEUCNGNJHWRMV-LWBLAMGCSA-N	232.214	2.356	0	1	BEAF	
CC(C)(C)C(=O)N1CCC[C@@](C)(c2cc[nH]n2)C1	621431848	RQSLZBKPMOLKRY-CQSZACIVSA-N	249.358	2.336	0	1	BEAF	
CCCC(=O)NCc1ccc(F)c(OC)c1	1857598728	WAAGETXJKVFISA-UHFFFAOYSA-N	225.263	2.251	0	1	BEAF	
O=c1cccc2n1[C@H]1C[C@H]2CN2CCCC[C@H]2C1	2356375676	ICFWMXKHGNCJTK-AVGNSLFASA-N	244.338	2.135	0	1	BEAF	
Cc1c(-c2ccccc2)[nH]c2cn[nH]c(=O)c12	5891643	DPTXIPYEVFMFTE-UHFFFAOYSA-N	225.251	2.227	0	1	BEAF	
NCCCC[C@@H]1NCCc2c1[nH]c1ccccc21	6117789	RBYMMMUWJMTPBK-AWEZNQCLSA-N	243.354	2.484	0	1	BEAF	biogenic
CC(=N)NCc1cccc(NC(C)=N)c1	13780432	KNRQINBOWKLIOG-UHFFFAOYSA-N	204.277	2.182	0	1	BEAF	
OC1C[C@@H]2CC[C@@H](C1)N2CCc1ccccc1	100742793	SQVLEVBFFCTROY-KBPBESRZSA-N	231.339	2.217	0	1	BEAF	
CC(=O)O[C@@H]1[C@@H]2CC[C@@H]1[C@H](N1CCCC1)CC2	100878204	CZWCEQDXTOFCIV-AAVRWANBSA-N	237.343	2.203	0	1	BEAF	
Cc1ccc(F)c(-n2c(=O)[nH]c3cccnc32)c1	169316511	VIZLCDORHORVCL-UHFFFAOYSA-N	243.241	2.161	0	1	BEAF	
COC[C@@H](COc1cccc(C)c1)NC(C)C	169332484	RHRUQMKLQAWIIV-ZDUSSCGKSA-N	237.343	2.387	0	1	BEAF	
COc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cc1C	587246714	LYZVUKHZHOGHHE-IUCAKERBSA-N	231.299	2.085	0	1	BEAF	
CCC/C=C\c1ccc2c(O)nc(O)nc2n1	587562096	YFFNJOCNXFJOMG-PLNGDYQASA-N	231.255	2.249	0	1	BEAF	
CCOC(=O)Cc1nc2cc(C)cc(F)c2[nH]1	587777316	BZJUWCALYBLTPQ-UHFFFAOYSA-N	236.246	2.116	0	1	BEAF	
N[C@@H](N=O)c1cccc(OCc2cccnc2)c1	958538219	ZXGNOGABQBHRHD-ZDUSSCGKSA-N	243.266	2.384	0	1	BEAF	
COC(=O)N[C@@H](CC(C)=O)c1ccc(F)cc1	7992329	CPKASTAFMXSYJU-NSHDSACASA-N	239.246	2.202	0	1	BEAF	
CCC[C@H](Cc1ccc2c(c1)OCO2)NC	37628111	PZVRSDBLMSXDCX-LLVKDONJSA-N	221.300	2.346	0	1	BEAF	
Cc1cc(C)c(C(=O)n2oc(C)cc2=O)c(C)c1	103289969	DXBQNZMGTOGXCN-UHFFFAOYSA-N	245.278	2.363	0	1	BEAF	
C[C@H](CC[C@H]1COC(N)=N1)c1ccc(F)cc1	117251294	GYQVMWKWLXILAG-SKDRFNHKSA-N	236.290	2.423	0	1	BEAF	
NO[C@H](c1ccccc1)c1ccc(O)cc1	1857542721	ZNANOMPRHWDBDU-CYBMUJFWSA-N	215.252	2.372	0	1	BEAF	
CNC[C@@H](O)c1ccc(O)c(CC2CCCC2)c1	2356350430	BZZZWGKTKPZXHV-OAHLLOKOSA-N	249.354	2.378	0	1	BEAF	
Oc1c(-c2ccccc2)sc2cncc[n+]12	29413282	ZPGUOQCLGXMJFY-UHFFFAOYSA-O	229.284	2.254	0	1	BEAF	
COc1ccc2c3cc[n+](C)c(C)c3n(C)c2c1	27523869	SEWCOMFVOAMVCN-UHFFFAOYSA-N	241.314	2.473	0	1	BEAF	
COc1cccc(-c2ccc3nnc(C)n3n2)c1	27657053	RWQMGULQGDJJPV-UHFFFAOYSA-N	240.266	2.108	0	1	BEAF	
COCC=Cc1ccc2c(c1)C[C@H](C(C)(C)O)O2	2356487132	QBBUCBIAPOTHGJ-CQSZACIVSA-N	248.322	2.421	0	1	BEAF	
COc1cccc(/C(C)=C/CN2CCOCC2)c1	73163924	DLHVMPGCAJYANW-AWNIVKPZSA-N	247.338	2.431	0	1	BEAF	
Cc1c(C(C)(C)C)ccc2nc(N)nc(N)c12	45193314	POHPGWMAQZONDR-UHFFFAOYSA-N	230.315	2.400	0	1	BEAF	
COc1ccc(/C=C/C(=O)CC(C)=O)cc1OC	40565829	RSBFMAZQKRTXRJ-GQCTYLIASA-N	248.278	2.265	0	1	BEAF	
CCOc1cccc2c1OCC([N+](=O)[O-])=C2	96922350	IXRLZEYPVKXIFG-UHFFFAOYSA-N	221.212	2.095	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccnc(O)c2[nH]1	586911594	LVUZBNAEAWLRAA-WCBMZHEXSA-N	247.298	2.336	0	1	BEAF	
COc1cccc2c1-c1c(ccn1C[C@@H](C)N)C2	13764848	MHWCFEIPGFGEPP-SNVBAGLBSA-N	242.322	2.415	0	1	BEAF	
Nc1nnc(CCCC(=O)c2ccccc2)s1	66157387	BKPVFQHWQHOGOA-UHFFFAOYSA-N	247.323	2.326	0	1	BEAF	
CC(C)C(=O)CC[C@@]1(C)O[C@@]2(C)CC[C@H]1[C@@H]2O	2356448814	PSWMHTFYMCTPET-DEQVHRJGSA-N	240.343	2.310	0	1	BEAF	
COc1c2c(cc3ccoc13)[C@H](OC)CC(=O)O2	2356474429	RNKZFOIQKCQOAQ-SECBINFHSA-N	248.234	2.438	0	1	BEAF	
CCNC(=O)c1ccc(-c2ccccc2N)[nH]1	42966643	KANGGUJXJFLAJB-UHFFFAOYSA-N	229.283	2.014	0	1	BEAF	
O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)o1	1857767637	MTNRIWRURNSQOE-UHFFFAOYSA-N	248.190	2.049	0	1	BEAF	
CC=CC=CCC1=C(CC(C)=O)C(=O)OC1	2356728362	HEJVKIACUKWGNA-UHFFFAOYSA-N	220.268	2.341	0	1	BEAF	
COc1cc2c(cc1OC)C=CN(C)[CH]2	2356824394	GQWRSZLJCRFNSC-UHFFFAOYSA-N	204.249	2.130	0	1	BEAF	
CC(=O)Oc1ccc2c(c1)[C@H]1CCN(C)[C@@H](C2)C1	3616913	AVBOASAOJVZRAI-STQMWFEESA-N	245.322	2.346	0	1	BEAF	
C[C@@H](CCOC(=O)c1ccccc1)N(C)C	40981139	WHPIHOIJTISZNC-NSHDSACASA-N	221.300	2.184	0	1	BEAF	in-vitro
COc1cc(C2O[C@@H](C)[C@@H](C)O2)ccc1O	95618257	JZJHVHUFPUYAJF-ITGSWZIZSA-N	224.256	2.223	0	1	BEAF	endogenous,in-man
CC(C)[C@H]1CC[C@@H]2[C@@H](O)CCC(CO)=C[C@H]21	238769679	HNSYUFZHUZCIEL-RFGFWPKPSA-N	224.344	2.358	0	1	BEAF	
CCOCCOCc1nc2ccc(C)cc2[nH]1	587779308	YYAYOWSNKCDZPN-UHFFFAOYSA-N	234.299	2.424	0	1	BEAF	
Cc1ccc2c3c1[C@@H](C)CN3CCNC2	1911584153	MOBZMLUSNDWIQT-JTQLQIEISA-N	202.301	2.022	0	1	BEAF	
CCc1cc(NCc2cccnc2)c(=O)[nH]c1C	5847505	PNCQHPWMBIIGAP-UHFFFAOYSA-N	243.310	2.253	0	1	BEAF	
COc1ccc2c(c1)c1c(n2C)CN(C)CC1	14723586	PPHSZOCDZFXNPQ-UHFFFAOYSA-N	230.311	2.175	0	1	BEAF	
CCCN1CCO[C@H](c2ccc(O)cc2)C1	28957455	IZHCCKWRFAIIPH-ZDUSSCGKSA-N	221.300	2.176	0	1	BEAF	
COc1ccc2[nH]cc3c2c1C[C@H](N(C)C)C3	29465188	ZHSVGDFOQZTIEK-SNVBAGLBSA-N	230.311	2.205	0	1	BEAF	
Cc1cc(/C=C2\CN3CCC[C@H]2C3)on1	29565281	ARZOYSBDVRQNMW-OTXQMUPVSA-N	204.273	2.092	0	1	BEAF	
CC1=C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2CC=CCC1	2356644613	MOVAKQWDALUUQI-WUHRBBMRSA-N	236.311	2.211	0	1	BEAF	
C[C@H](O)c1[nH]c2cc(F)ccc2c1[C@H](C)O	15934033	TTZSBJPIANWFNC-BQBZGAKWSA-N	223.247	2.414	0	3	BEAF	
Oc1nc2cccc3c2n1C[C@H]1CCCCN1C3	6567613	XHTBLMREQXGDNH-LLVKDONJSA-N	243.310	2.110	0	1	BEAF	
COc1cccc2[nH]cc(-c3ccnc(N)n3)c12	72114930	LMBAMOXWCSVRLU-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
CN(C)C(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21	100897626	YGLMVCVJLXREAK-MJDLHHQISA-N	222.332	2.082	0	1	BEAF	in-vitro
Cc1cc(C2=NOCc3ccccc32)no1	103188641	DMJXEWZPAUUTIT-UHFFFAOYSA-N	214.224	2.266	0	1	BEAF	
CCCC(=O)N1CCC[C@@]1(C)c1nc(C)no1	299851008	SOPVNEIOZKIRAB-LBPRGKRZSA-N	237.303	2.016	0	1	BEAF	
C[C@]1(CNc2ccc(Cl)nc2)C=CCN1	28336882	FEFQAWWDVYBMDE-LLVKDONJSA-N	223.707	2.065	0	1	BEAF	
C[C@@]1(/C=C/c2ccccc2O)C=CC(=O)O1	96921244	AIWSAAFXBSKSCY-STMXVASLSA-N	216.236	2.277	0	1	BEAF	
O=C(O)c1ccc(Cc2ccc(O)cc2)cn1	1926	SJBFZHNCSGBLEK-UHFFFAOYSA-N	229.235	2.076	0	1	BEAF	biogenic
CC(C)(O)[C@@H](O)CC[C@]1(C)C2C[C@@H]3C1[C@@H]3C2	2356434907	JGIGLIGZJLGKPS-HJOKYQRFSA-N	224.344	2.191	0	1	BEAF	
NC[C@@]12N[C@H](Cc3ccccc31)c1ccccc12	100660013	BPDAOPLNZXIVQI-HZPDHXFCSA-N	236.318	2.089	0	1	BEAF	
Cc1ccc(C(=O)CN2[CH]C=CC=C2N)cc1	2356818497	GEYAIOLNJNAWRQ-UHFFFAOYSA-N	227.287	2.011	0	1	BEAF	
C[C@@H](O)CCCCCC[C@@H]1CCC(=O)O1	196853187	UWGTUGZQSDFAIK-GHMZBOCLSA-N	214.305	2.413	0	1	BEAF	
Nc1ncc(-c2cc3ccccc3o2)c(N)n1	45210133	SZNFPAGZWGCWSP-UHFFFAOYSA-N	226.239	2.054	0	1	BEAF	
Cc1nc2nc(O)nc(O)c2cc1C1CCCC1	587561275	MWOMKTWKUVEBCM-UHFFFAOYSA-N	245.282	2.402	0	1	BEAF	
CCC(C)(C)c1ccc2c(O)nc(O)nc2n1	587561594	RZSBEIOCBZOTJG-UHFFFAOYSA-N	233.271	2.124	0	1	BEAF	
Oc1cccc([C@@H](O)c2nc3ccccc3[nH]2)c1	586894078	ZBISTBIYAIONNE-CYBMUJFWSA-N	240.262	2.350	0	1	BEAF	
COc1cncc2nc(C(F)(F)C(F)F)[nH]c12	587089461	RSHMYBMOZFUTMO-UHFFFAOYSA-N	249.167	2.323	0	1	BEAF	
CCC(=O)NCCCc1ccc(OC)c(F)c1	1857552063	XLUZKQXYACINSG-UHFFFAOYSA-N	239.290	2.293	0	1	BEAF	
COc1cncc(C2=C[C@@H]3CCC[C@H](C2)N3)c1	13912887	USVAHAACEDZWOK-QWHCGFSZSA-N	230.311	2.388	0	1	BEAF	
C/C=C1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@H](C)C2	4626811	PWWSISOORXDCMX-CCLMOWGBSA-N	244.338	2.077	0	1	BEAF	
O=c1c(-c2ccccc2)cccc(O)c1O	13775878	YWTYQKFAKCEALI-UHFFFAOYSA-N	214.220	2.125	0	1	BEAF	
CC(C)Oc1ccccc1O[C@@H](C)C1=NCCN1	13805993	YQBKUZKHVPTFOO-NSHDSACASA-N	248.326	2.243	0	1	BEAF	
CCO[C@H]1Oc2ccccc2-c2nc(N)ncc21	5839205	VNIMMGBMKWRUEV-LBPRGKRZSA-N	243.266	2.153	0	1	BEAF	
CCn1cnc2c3nsnc3ccc21	13365156	JDCSGZCWOAQFHD-UHFFFAOYSA-N	204.258	2.061	0	1	BEAF	
C/C=C(\NC(=O)CCCCC(C)C)C(=O)O	26025687	PPGYUIRFYGJKLS-WMZJFQQLSA-N	227.304	2.307	0	1	BEAF	
CCCn1nc2oc(=O)cc(C)c2c1C	27618907	IPGLXLGYBWDMFK-UHFFFAOYSA-N	206.245	2.016	0	1	BEAF	
CCCCNC(=O)c1cc2c(C)n[nH]c2s1	28564782	MNXLTLCOWQQAKN-UHFFFAOYSA-N	237.328	2.463	0	1	BEAF	
O=C(O)[C@H](CCc1cnc[nH]1)Cc1ccccc1	29219967	SPBDRBFASAHQLJ-GFCCVEGCSA-N	244.294	2.286	0	1	BEAF	
FC(F)(F)c1cccc(CNC2=NCCO2)c1	103195303	KEWBRKJAKRHSBP-UHFFFAOYSA-N	244.216	2.181	0	1	BEAF	
CCNC(=O)Nc1ccc(-c2cccnc2)cn1	169313072	KUPXSOYALVFUHF-UHFFFAOYSA-N	242.282	2.285	0	1	BEAF	
COc1cc([C@@H]2O[C@@H](C)[C@@H](C)O2)ccc1O	255982385	JZJHVHUFPUYAJF-JDICNCQASA-N	224.256	2.223	0	1	BEAF	endogenous,in-man
CC[C@]1(C)C[C@@H]1c1nc2c(N)ccnc2[nH]1	586886712	CVPDBNPZSIVPSE-JMCQJSRRSA-N	216.288	2.444	0	1	BEAF	
Cc1cc(=O)oc2cc(N3CC=CC3)ccc12	102975765	YSKCFVZIARSSPB-UHFFFAOYSA-N	227.263	2.478	0	1	BEAF	
O=C1c2ccsc2CC[C@@H]1n1ccnc1	27332443	JYCPDLJWYSGIRA-VIFPVBQESA-N	218.281	2.315	0	1	BEAF	
CCC[C@H]1C[C@H](O)C=CCCCC(=O)O1	2356648591	IWZXZFNLDPFUKQ-MNOVXSKESA-N	212.289	2.189	0	1	BEAF	
Cc1ccc(N)c(C#Cc2cccc(C#N)c2)n1	34081725	ZWEOPQKENDLAAL-UHFFFAOYSA-N	233.274	2.244	0	1	BEAF	
COC(=O)C/C=C1\c2ccccc2[C@@H](O)[C@@H]1C	36381659	WXJPHQOFHTYCSW-MPUHCLOFSA-N	232.279	2.316	0	1	BEAF	
CCc1ccc(OCc2cc(O)n[nH]2)cc1	95553168	JUMUTPOJCYLPAC-UHFFFAOYSA-N	218.256	2.257	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCSC1)O2	587412433	CGRNTZPONYAKQS-ZDUSSCGKSA-N	249.335	2.418	0	1	BEAF	
CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1F	34050329	YTGNREHCDZVMHM-VHSXEESVSA-N	241.287	2.002	0	1	BEAF	
CCCCCC[C@@H]([C@H](C)O)n1cnc(CO)c1	34633637	CDVIUGQUHCYOPP-AAEUAGOBSA-N	240.347	2.268	0	1	BEAF	
O=c1nc(-c2ccc(F)cc2)ss1	95589549	LTJVZOMLANVEGF-UHFFFAOYSA-N	213.258	2.371	0	1	BEAF	
Nc1nccc(-n2ccc3cnc(Cl)cc32)n1	95602608	CDSZKWUUDLFLDE-UHFFFAOYSA-N	245.673	2.051	0	1	BEAF	
CCOc1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1	100256787	FRPOHHKGFSZXFJ-JQWIXIFHSA-N	217.312	2.335	0	1	BEAF	
Cc1cc([C@@]2(C)COC(N)=N2)c(F)cc1Cl	169698869	PJQSQRBQKOZPGU-LLVKDONJSA-N	242.681	2.348	0	1	BEAF	
CC(=O)Nc1cc(N(C)C2CCCCC2)ncn1	1911579294	RPKODPVUKSRWBO-UHFFFAOYSA-N	248.330	2.204	0	1	BEAF	
Nc1ccc2cccc(Nc3ncccn3)c2n1	27095026	HKWYQWIBPAFXEK-UHFFFAOYSA-N	237.266	2.351	0	1	BEAF	
O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCC1	118041412	HQEGPPMLWHPDIN-UHFFFAOYSA-N	242.282	2.321	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@@H]43	257606001	WLRHPKXUDFBEPM-NHULGOKLSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
N[C@@H](N=O)c1ccccc1-n1cccc1	958579515	JLBNOQCNBCENKR-NSHDSACASA-N	201.229	2.201	0	1	BEAF	
Cc1cc2c(cc1F)[C@H]([C@H]1CCOC1)NCC2	962090447	IWKNXGMCBZAREI-FZMZJTMJSA-N	235.302	2.357	0	1	BEAF	
CNc1cncc(-c2ccc(CN(C)C)cc2)n1	61897200	GRNRWENGSSZEFG-UHFFFAOYSA-N	242.326	2.247	0	3	BEAF	
CC(C)Nc1nc2cc(N(C)C)ccc2c(=O)o1	27527143	UFTVAPBBFVEWHK-UHFFFAOYSA-N	247.298	2.074	0	1	BEAF	
O=C(O)c1[nH]c2cc(Cl)ccc2c1CO	29395725	IEHZBYZQBUCXKR-UHFFFAOYSA-N	225.631	2.012	0	1	BEAF	
CC1(C)CCC[C@]2(C)[C@H]3[C@H]4[C@@H](O)[C@@]12[C@@H](O)[C@]43C	35028809	XFVBOMZXKSHUFI-NXQJHBDJSA-N	236.355	2.191	0	1	BEAF	
COC(=O)c1cc(O)c2c(c1)CCC(C)(C)O2	84153800	CCSJJRWJXILAAC-UHFFFAOYSA-N	236.267	2.282	0	1	BEAF	biogenic,in-vitro
Fc1cc([C@H]2C[C@@H]3CC[C@@H]2N3)cnc1Cl	100008856	PKAQUVZVSSGSES-XKSSXDPKSA-N	226.682	2.482	0	1	BEAF	
Nc1cccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1	102876767	UVORSJYNHMQSMZ-OPRDCNLKSA-N	231.299	2.039	0	1	BEAF	
O=c1[nH]c(-c2ccc(O)cc2)cc2ncccc12	146135706	LPWAZYAUVJUGED-UHFFFAOYSA-N	238.246	2.296	0	1	BEAF	
Oc1ccc([C@@H]2CN3CCCC[C@@H]3CO2)cc1	169315903	HCJMDVYKFTULRC-OCCSQVGLSA-N	233.311	2.318	0	1	BEAF	
C=Cn1c2c(c3ccccc31)=CC=CC=CC=2	238741599	SYEVYDITIRAWOS-UHFFFAOYSA-N	219.287	2.429	0	1	BEAF	
N[C@@H]1CCc2c(cccc2-c2ccco2)CC1=O	473085529	XLEZAPALIGADBP-CYBMUJFWSA-N	241.290	2.332	0	1	BEAF	
Cc1cncc2nc(-c3cccc(CO)c3)[nH]c12	586895075	NOZOOFKRMFXUBK-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2	18206978	RUDPKFRFXHFGEX-LRSDLPTKSA-N	227.735	2.310	0	1	BEAF	
COc1cc(C(=O)O)nc(-c2ccoc2)c1OC	26255417	FKEJXSXRMKQEOG-UHFFFAOYSA-N	249.222	2.057	0	1	BEAF	
CCOc1ccccc1-c1nc(C(N)=O)cs1	82074952	VCXQNIJITVESNC-UHFFFAOYSA-N	248.307	2.308	0	1	BEAF	
CC1=CCC(=O)[C@]2(O)Cc3occ(C)c3C[C@]12C	238774310	HFANZGCNPJCZRQ-HUUCEWRRSA-N	246.306	2.343	0	1	BEAF	
O=C(O)c1ncc(N2CCCC2)cc1Cl	473120557	OJBCIRCUHUCFMI-UHFFFAOYSA-N	226.663	2.033	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@H](N)[C@H](C)F)nc12	587126835	ZWBUSNRWNJOPRN-NTSWFWBYSA-N	242.685	2.278	0	1	BEAF	
CNc1c(F)cccc1-c1nc2cnncc2[nH]1	587135430	AHRLMMHWPHSAOG-UHFFFAOYSA-N	243.245	2.201	0	1	BEAF	
CCOP(=O)([N@]1CC1(C)C)[N@]1CC1(C)C	1857535798	SOYAWOSQURUWHG-VXGBXAGGSA-N	232.264	2.319	0	1	BEAF	
C[C@@H]1CCCc2c(-c3cccnc3)nc(=N)[nH]c21	1857589608	RFSYUGSMHROAIA-SECBINFHSA-N	240.310	2.391	0	1	BEAF	
CC[C@H](C=C[C@]1(C)C[C@@H](O)C(=O)O1)C(C)C	2356500602	YOVOSAKDAZXQLZ-NQBHXWOUSA-N	226.316	2.291	0	1	BEAF	
CC1=CC2=N[C@@H](Nc3ccccc3)SN2N1	100438704	VSPZIWLORMKXHU-LLVKDONJSA-N	232.312	2.166	0	3	BEAF	
CC(=O)O[C@H]1[C@@H]2CC[C@H](N3CCCC3)[C@H]1CC2	13153988	CZWCEQDXTOFCIV-CRWXNKLISA-N	237.343	2.203	0	1	BEAF	
CC(C)NC[C@@H]1CCc2ccc(O)cc2O1	13775948	LYVQVYJGNYDXHG-LBPRGKRZSA-N	221.300	2.084	0	1	BEAF	
O[C@@H]1c2ccccc2[C@H]2N[C@@H]1c1ccccc12	27888591	IMCJXWYFNKLZSJ-RRFJBIMHSA-N	223.275	2.467	0	1	BEAF	
O=C(O)[C@@H]1CCc2c([nH]c3ccc(F)cc23)C1	75993428	PRPCUEOQYDHKRG-SSDOTTSWSA-N	233.242	2.497	0	1	BEAF	
Oc1nc(-c2ccccn2)nc2c1CCSC2	96907601	NAFOHFLHISSOAA-UHFFFAOYSA-N	245.307	2.034	0	1	BEAF	
CCC(=O)[C@@H]1[C@@H](CC)C[C@@H]2CC[C@H]1N2C	169367068	PJJUIEUCPSGLBV-MEWQQHAOSA-N	209.333	2.474	0	1	BEAF	
Cc1cc(CN2CC[C@H]3[C@@H]2CCN3C)oc1C	299842589	UFIIQDCIMMNMSQ-KBPBESRZSA-N	234.343	2.175	0	1	BEAF	
COc1cncc2nc(-c3cncc(F)c3)[nH]c12	587177104	PLIPZITZDWSGQV-UHFFFAOYSA-N	244.229	2.168	0	1	BEAF	
N[C@H]1CC[C@@H]1c1nc2ccc3ncccc3c2[nH]1	587246436	JWCVCNXOQAFSSZ-WPRPVWTQSA-N	238.294	2.316	0	1	BEAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@@H]2C[N@]12	2356388216	WTVWMMVBYKZTNM-RABLLNBGSA-N	215.296	2.449	0	1	BEAF	
COC(=O)C=CC[C@@H](O)C=Cc1ccccc1	2356401965	VUILPHNRZJUSCY-CYBMUJFWSA-N	232.279	2.180	0	1	BEAF	
CCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C	2356651881	GXEDZZDUBCTZTN-DCAQKATOSA-N	242.315	2.306	0	1	BEAF	
CC1=C[C@]2(O)OC(=O)[C@@H](C)[C@H]2c2cc(C)ccc21	2356681234	MBTLCIPIGUKEFI-XEGUGMAKSA-N	244.290	2.377	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@@H]43	100779658	WLRHPKXUDFBEPM-GZCFXPHUSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
CC[C@@H](C)/N=c1/c(-c2ccc(C)cc2)c(O)c1=O	103535321	CFMHZIAALOVLJK-JITTUONFSA-N	243.306	2.303	0	1	BEAF	
O[C@@H]1C[C@H]2C[C@H](C3CCCCC3)O[C@H]2O1	103293564	BTOOMMSARUJSAL-WYUUTHIRSA-N	212.289	2.037	0	1	BEAF	
COc1ccc(OC)c2c1CC(NC(C)C)C2	27990878	YQJTYUSIPBSCKE-UHFFFAOYSA-N	235.327	2.169	0	1	BEAF	
C[C@H]1[C@@H]2CC(C)(C)CC2=CC2=C(COC2=O)[C@@H]1O	2356721584	JODSFOCIMNCOQW-LJUAHTATSA-N	248.322	2.213	0	1	BEAF	
CCOc1ccc(C2=NN(N=O)CC2)cc1	5316835	JTLBDGHLUFBTQI-UHFFFAOYSA-N	219.244	2.177	0	1	BEAF	biogenic
CCN1CCN2c3cccc4[nH]cc(c34)C[C@H]2C1	261102012	GORHDCZLLBWZAU-LBPRGKRZSA-N	241.338	2.235	0	1	BEAF	
CC[C@@H](C)c1nc2cc(OC)ncc2[nH]1	587956728	VNDDSGNILZMQLZ-SSDOTTSWSA-N	205.261	2.480	0	1	BEAF	
Cc1cc2nc([C@H](N)C3CC3)[nH]c2cc1F	587255315	DBZHSBFTSXMJFA-LLVKDONJSA-N	219.263	2.420	0	1	BEAF	
O=C1CCc2cc(CCn3ccnc3)ccc2N1	13449960	PHWXSCUEVVOEAM-UHFFFAOYSA-N	241.294	2.011	0	1	BEAF	
O=c1[nH]ncc2[nH]c3c(c12)CCc1ccccc1-3	6582817	JKEOCLHOKWSGPZ-UHFFFAOYSA-N	237.262	2.017	0	1	BEAF	
CC(C)(O)/C=C/c1cc2ccc(=O)oc2cc1O	14455176	WXVMDKWVJWQTEJ-AATRIKPKSA-N	246.262	2.283	0	1	BEAF	biogenic,in-vitro
CC(=O)Nc1ccc(C2N=NN=N2)cc1	27328207	NVLNVKJZEPCEQP-UHFFFAOYSA-N	203.205	2.477	0	1	BEAF	
CO[C@]12C=C[C@@H](CC1)c1c(O)ccc(O)c12	103009446	XYSICFSWILOHCC-ISVAXAHUSA-N	218.252	2.387	0	1	BEAF	
CC(C)[C@H](C=C[C@H](C)O)CC[C@H](C)O	2356523851	HMZLNIZXLROVRY-SDDRHHMPSA-N	200.322	2.357	0	1	BEAF	
CC1=C2CC[C@](C)(O)C2=C[C@H]2[C@H](C)C(=O)O[C@@H]2C1	2356682981	CGDGYZBZFFIIQO-GVAXYQGFSA-N	248.322	2.356	0	1	BEAF	
c1cc(NC2CC2)nc(-c2ccoc2)n1	4265986	ITBQVUHQAISPBQ-UHFFFAOYSA-N	201.229	2.311	0	1	BEAF	
Fc1ccccc1Nc1ncc2c(n1)CCNC2	21368522	UIDPVEDCXQYFDS-UHFFFAOYSA-N	244.273	2.005	0	1	BEAF	
Cc1cccc(-c2cnn3cnc(C)nc23)c1	26501472	BAMZJGKNWPDOHM-UHFFFAOYSA-N	224.267	2.408	0	1	BEAF	
Cc1nnc([S@](=O)c2c(C)cccc2C)o1	26639634	UBAGQTNRJHRLNR-INIZCTEOSA-N	236.296	2.162	0	1	BEAF	
COc1cccc2nc(C(F)(F)F)oc(=O)c12	27547278	VMXAAQLRBIZSAJ-UHFFFAOYSA-N	245.156	2.215	0	1	BEAF	
CN1C(=O)CS/C1=C/c1nc2ccccc2[nH]1	103234139	JMTPRGKRJYGYFM-WUXMJOGZSA-N	245.307	2.067	0	1	BEAF	
CCC(=O)[C@H]1[C@@H](CC)C[C@H]2CC[C@H]1N2C	253689805	PJJUIEUCPSGLBV-WGBDABJCSA-N	209.333	2.474	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@H]35	254135412	PICQZWRBGKFMON-IRVXAKQZSA-N	203.329	2.132	0	1	BEAF	
c1ncc2nc(-c3occ4c3CCC4)[nH]c2n1	586904971	FFSLECYQIYJINU-UHFFFAOYSA-N	226.239	2.102	0	1	BEAF	
CC1=NNC(=O)[C@H](c2c[nH]c3ccccc23)C1	1857750286	LCLRFYMZXMFNHL-JTQLQIEISA-N	227.267	2.147	0	1	BEAF	
CC[C@H](O)C=C(C)c1cc(OC)c(C)c(=O)o1	2356535023	MPDDBIZPSZZTPG-JTQLQIEISA-N	238.283	2.131	0	1	BEAF	
NC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)c1ccccc1	1100777	KMBYZBYRJLMRAY-VOAKCMCISA-N	243.306	2.017	0	1	BEAF	
O=c1ccc2cc(-c3ccccn3)cc(O)c2[nH]1	26499293	JGXFKSZAAFOGHG-UHFFFAOYSA-N	238.246	2.296	0	1	BEAF	
Nc1ccccc1Nc1ncnc2ccncc12	29133280	VUXXEMFLKQIGNJ-UHFFFAOYSA-N	237.266	2.351	0	1	BEAF	
CC[C@H](C)C(=O)C[C@@H](COC=O)[C@@H](C)C(C)=O	2356760420	IXVSTZQPZCHOCI-NHCYSSNCSA-N	242.315	2.006	0	1	BEAF	
COc1cc2nc(-c3cncc(F)c3)[nH]c2cn1	587177295	URGUXHOTPVEIGI-UHFFFAOYSA-N	244.229	2.168	0	1	BEAF	
CC(=O)c1cn(C[C@@H](C)CO)c2ccccc12	1857573603	HMRRISXAKFHMPL-SNVBAGLBSA-N	231.295	2.472	0	1	BEAF	
Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)[C@H](C)C2=O	13455150	RXIJESYGXYMNGH-GZMMTYOYSA-N	233.267	2.001	0	1	BEAF	
CC(=O)OCn1c(C)c(C)c(=O)c2ccccc21	14448323	SQUSWYXGOCEOEY-UHFFFAOYSA-N	245.278	2.139	0	1	BEAF	
Cc1cc(Cl)cc(C)c1NC(=O)[C@H](C)N	28636077	HCWYOGLYLXIJOJ-QMMMGPOBSA-N	226.707	2.243	0	1	BEAF	
C[C@@H]1CN(C)CC[C@H]1c1cccc(O)c1	80534412	RBCFJTXWESLVEO-ZWNOBZJWSA-N	205.301	2.447	0	1	BEAF	
CSc1nc(-c2ccccc2)cn1CCO	169314187	XPRJUOMEQGXDLH-UHFFFAOYSA-N	234.324	2.264	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@H]2[C@@H]2CCC[C@H]12	169314946	VNZKKMGMOWIIAK-VKZHRDFRSA-N	214.312	2.427	0	1	BEAF	
CC1=C2C(=O)O[C@@H](c3ccco3)[C@]2(C)CC[C@@H]1O	238783358	NXIVBEINPTVKFF-DUFXMDAXSA-N	248.278	2.355	0	1	BEAF	
COc1cc(-c2ncc(C)[nH]2)cc(OC)c1O	1857543528	HQPQNQPNXAPQMU-UHFFFAOYSA-N	234.255	2.108	0	1	BEAF	
Cc1cccc(O)c1-c1cc(O)c(C)c(=O)o1	2356325530	YJAGHZSLRWRZKO-UHFFFAOYSA-N	232.235	2.335	0	1	BEAF	
Cc1ccc2c(c1)CCC(C[C@H]1CN=C(N)O1)=C2	13862083	RMHZZVQLDNPPDA-AWEZNQCLSA-N	242.322	2.428	0	1	BEAF	
C[C@H]1O[C@]2(C)C=CCC(C)(C)C2=C[C@@H]1O	15169243	ULAJGYNCWKGREU-GBIKHYSHSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
Cc1cccc(C)c1OC(C)(C)C1=NCCN1	27716038	JWEBPAIIWTWANV-UHFFFAOYSA-N	232.327	2.463	0	1	BEAF	
COC(=O)C(=N)/C=C(\O)c1ccc(C)cc1	28255716	ISYKDFRHJFXVOT-AGMUMMKGSA-N	219.240	2.087	0	1	BEAF	
O[C@@H]1CC[C@@H]2CCc3ncccc3[C@H]2C1	40442151	IBCCJGHDALNDQW-FOGDFJRCSA-N	203.285	2.272	0	1	BEAF	
CN(C)CC[C@@H]1CCO[C@H](c2ccccc2)O1	71294823	IGVOGMNWIBGCRX-KGLIPLIRSA-N	235.327	2.442	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43	86028091	WLRHPKXUDFBEPM-ZGFBFQLVSA-N	248.322	2.311	0	1	BEAF	in-man
COc1ccc([C@H]2C=NN3CCC[C@H]23)cc1	86043909	PBDGBPMJSGCVLA-CHWSQXEVSA-N	216.284	2.243	0	1	BEAF	
CNc1ccc(-c2nc3ccc(F)nc3o2)cn1	95562235	LPDLINUDQQYBEF-UHFFFAOYSA-N	244.229	2.466	0	1	BEAF	
CC[C@@H](C)c1nc2ccnc(OC)c2[nH]1	587956219	OKGRJOGMJMPYQS-SSDOTTSWSA-N	205.261	2.480	0	1	BEAF	
Cc1csc(C(=O)Nc2cccc(F)n2)n1	653799966	ODEGSJPMQOSSOK-UHFFFAOYSA-N	237.259	2.238	0	1	BEAF	
O=C(O)Cc1c(O)[nH]c2ccc(Cl)cc12	957601979	RRPJEZQXJSVYEM-UHFFFAOYSA-N	225.631	2.154	0	1	BEAF	
N[C@@H](N=O)c1ccccc1C(F)(F)F	957622785	WTMWXQSVXRAGPQ-ZETCQYMHSA-N	204.151	2.429	0	1	BEAF	
O=C(O)c1ccc(Nc2nc(O)cs2)cc1	958040012	MXVGHXPSRMCYSZ-UHFFFAOYSA-N	236.252	2.291	0	1	BEAF	
Nc1[nH]nc(O)c1Cc1ccc2ccccc2c1	27724672	YXMAEPPMDOYWDI-UHFFFAOYSA-N	239.278	2.442	0	1	BEAF	
OCc1cccc(-c2nc3cnccc3[nH]2)c1	586894886	FUXVNMOKVSDORJ-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CCCO1)O2	587414460	VINONQOEPFSQEK-QWHCGFSZSA-N	247.294	2.090	0	1	BEAF	
OCc1cc(F)cc(C2=NCCCC2)c1	653695773	CIDBGGRUVLVTTA-UHFFFAOYSA-N	207.248	2.291	0	1	BEAF	
C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C	1911576045	FNXSPNNLGYRBKE-VHSXEESVSA-N	202.301	2.102	0	1	BEAF	
CO[C@@H]1CCc2oc(=O)c3c(O)cc(C)cc3c21	2356405711	BRXZPQCUSKJYDB-SNVBAGLBSA-N	246.262	2.441	0	1	BEAF	
CC(C)=CC[C@@H]1CC(CO)=C(O)CC1=O	2356720455	AOCYGIDOALPLJA-SECBINFHSA-N	210.273	2.126	0	1	BEAF	
C[C@H]1C=C(C=Cc2ccc(O)cc2)C(=O)O1	2356826242	HWHLENXKTHBBOW-VIFPVBQESA-N	216.236	2.277	0	1	BEAF	
O=C(O)[C@@H](c1ccccc1)[C@H]1CCCC[C@H]1O	17312076	OYCGDTUIPZFBRJ-XQQFMLRXSA-N	234.295	2.406	0	1	BEAF	
Cc1cc(Cl)c2c(c1)/C(=C/C(N)=O)CC2	27409923	WLMWAXRIVCVCLA-SOFGYWHQSA-N	221.687	2.463	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@@H]4OCC(=CC[C@@H]12)[C@H]43	86028078	WLRHPKXUDFBEPM-QJZXMWHDSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
Cc1cc(C2C[C@@H]3CC[C@@H](C2)N3C)on1	100994834	ZSRQLZDKRRPZOL-QWRGUYRKSA-N	206.289	2.323	0	1	BEAF	
Cc1ncccc1Cn1[nH]c2ccccc2c1=O	138046491	SQSMQQYKDYTPOZ-UHFFFAOYSA-N	239.278	2.081	0	1	BEAF	
COc1cc2c(cc1OC)[C@@H]1[C@@H](C)CN1CC2	196835570	FBPWPRWXWNUENF-XPTSAGLGSA-N	233.311	2.253	0	1	BEAF	
Oc1ccc2nc(COC(F)(F)F)[nH]c2c1	587126563	YJHYJIRDKSIVJI-UHFFFAOYSA-N	232.161	2.305	0	1	BEAF	
Nc1cncc(-c2nc3cc(Cl)cnc3[nH]2)c1	587254695	VFVIOKXTSRLHJD-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
CC=Cc1cc(OC)c(OC)c(O)c1OC	2356385398	LNULYVLKYVWZFB-UHFFFAOYSA-N	224.256	2.451	0	1	BEAF	
COc1ccc(C2=NO[C@@H]([C@@H]3CS3)C2)cc1	13491388	OIECLCCPLDUTRF-NEPJUHHUSA-N	235.308	2.304	0	1	BEAF	
CC[C@H]1CNC(=O)c2cc(-c3ccncc3)[nH]c21	14022536	LAIAKGZOZZSYAE-VIFPVBQESA-N	241.294	2.314	0	1	BEAF	
CN1CCC[C@H]1COc1cccc(F)c1F	26381342	TVSRYBBMEZFPRX-VIFPVBQESA-N	227.254	2.438	0	1	BEAF	
C[C@H]1CCCCn2c1nc1c(c2=O)CCCC1	29325509	WTJISCVMXYAYEA-JTQLQIEISA-N	232.327	2.410	0	1	BEAF	
Cc1cnn2c1nnc1ccc(Cl)cc12	95601918	DDCLXOCXIONITG-UHFFFAOYSA-N	218.647	2.239	0	1	BEAF	
C[C@]1(/C=C/c2cccc(O)c2)C=CC(=O)O1	96921245	CKBFLXSLHFGVTF-IYNGYCSASA-N	216.236	2.277	0	1	BEAF	
Oc1ccc2[nH]cc(-c3cncnc3)c2c1	205953196	IRHRRSCRAKUOPL-UHFFFAOYSA-N	211.224	2.331	0	1	BEAF	
CCCCCCn1cnc2c1ncn1cnnc21	299826344	GYHZQJNSQYJHCN-UHFFFAOYSA-N	244.302	2.054	0	1	BEAF	
CC[C@H](O)c1nc2cc(C)c(F)cc2[nH]1	586900386	IKVCIZZNDOPXNS-JTQLQIEISA-N	208.236	2.454	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCCO)O2	587405793	YKEWERVUUDPJLE-SNVBAGLBSA-N	249.310	2.074	0	1	BEAF	
O=C1/C(=C/c2ccc(O)cc2)N=C2C=CC=CN12	1772648133	MXKNCPZADXPQOU-XFXZXTDPSA-N	238.246	2.057	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CC=C[C@](C)(O)CO	2356382140	NWCZPRKNIWRXKX-VAPJPJOESA-N	236.355	2.358	0	1	BEAF	
CC1=C2[C@H](C=C3C=CC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O	2356706089	REDCHDCEWXJRTR-JPRMETQZSA-N	246.306	2.132	0	1	BEAF	
COC1=C(O)[C@@H]2C(=O)c3ccccc3O[C@@H]2C=C1	2356726368	YWYJGJHKQINZGN-PWSUYJOCSA-N	244.246	2.232	0	1	BEAF	
NC(=O)c1cccc2ncn(-c3ccccc3)c12	13782621	IUUYTHLDDLGBKV-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	
O=C(Cc1nccs1)c1nccs1	40567665	VBVUGCQFVIKNDM-UHFFFAOYSA-N	210.283	2.025	0	1	BEAF	
COc1cc2c(c3ccoc13)OC(=O)CC2	139412395	RJTWNFGVXRAFBF-UHFFFAOYSA-N	218.208	2.293	0	1	BEAF	
Oc1ccc2c(c1)[C@H]1CCN(CC3CC3)C[C@H]1O2	195248796	YFMAKEYSGUDBMC-IUODEOHRSA-N	245.322	2.353	0	1	BEAF	
CC(C)(C)Cc1ccc2c(O)nc(O)nc2n1	587561465	QOFYDOXHRSKKEK-UHFFFAOYSA-N	233.271	2.025	0	1	BEAF	
N[C@H](N=O)c1cccc(CN2CCCCC2)c1	957737298	RIFRPTLGVNCAKZ-CYBMUJFWSA-N	233.315	2.396	0	1	BEAF	
Cc1ccc2c(c1)[C@H](C)C[C@H](O)[C@@H]1C(=O)OC[C@@H]21	1911579011	FJGFQQQBFVCDNN-IGJVIKARSA-N	246.306	2.120	0	1	BEAF	
Cc1c(COc2ccccc2)[nH]c(=S)[nH]c1=O	29231323	WHQBLZQTSOLKGF-UHFFFAOYSA-N	248.307	2.320	0	1	BEAF	
Cc1cnc2[nH]c([C@@H](O)CC(C)C)nc2c1	586901137	PMUOKQGJTPUFPL-JTQLQIEISA-N	219.288	2.346	0	1	BEAF	
Cc1ncc2cc(-c3ccco3)c(N)nc2n1	27304914	CXBDSJPJNYTNCZ-UHFFFAOYSA-N	226.239	2.175	0	1	BEAF	
Nc1ccc(C(=O)O)cc1COC(F)(F)F	72283996	GZTLAVQUNOOYAE-UHFFFAOYSA-N	235.161	2.003	0	1	BEAF	
Cc1ccc(=N)n(Cc2cccc(F)c2)c1	106597987	GVJQDJNMVOICGI-UHFFFAOYSA-N	216.259	2.463	0	1	BEAF	
CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@@H](O)C1=CC(=O)O[C@H]12	299857669	OPFPNLNBWGYRAV-LEKOTGGOSA-N	248.322	2.211	0	1	BEAF	
CCCn1cc(C(=O)OC)c2ccccc2c1=O	1857757308	DPBQVIHIXZMWEU-UHFFFAOYSA-N	245.278	2.198	0	1	BEAF	
O=Cc1ccc2ccc(C(=O)O)ccc1-2	1857764884	DNAGBWCXWOOKLH-UHFFFAOYSA-N	200.193	2.302	0	1	BEAF	
CC=C(C)C(=O)OC[C@H](C)COC(=O)C(C)C	2356685777	FLTVZJARTYUYKH-SNVBAGLBSA-N	242.315	2.331	0	1	BEAF	
COC1=NC2=C(C)C=CCN2C=C(O)CC1	2356814248	BYZIPWCIXWYCRL-UHFFFAOYSA-N	220.272	2.328	0	1	BEAF	
Cc1oc(=O)c2c(O)c(C)c(O)cc2c1C	2356851316	QGGJTZWCZBYRQJ-UHFFFAOYSA-N	220.224	2.129	0	1	BEAF	
CC[C@@H](C)NC(=O)c1onc(C)c1Cl	6738127	RHLBVUGBMOFSEK-RXMQYKEDSA-N	216.668	2.165	0	1	BEAF	
COc1ccc2c(c1)C[C@]1(N)CC[C@@H]2C1	100681226	RJCPFAQZMAOKDN-RNCFNFMXSA-N	203.285	2.216	0	1	BEAF	
CC1(C)CC(N)=N[C@H]1Cc1ccccc1	27191081	NELNATVAZFBMQO-NSHDSACASA-N	202.301	2.385	0	1	BEAF	
CCN1CCO[C@H]2c3ccc(OC)cc3CC[C@H]21	29391072	PUTLVTHMLVOISS-CABCVRRESA-N	247.338	2.403	0	1	BEAF	
c1csc(-c2ccc3nncn3c2)c1	61904287	LYMLSYLJYYHMOK-UHFFFAOYSA-N	201.254	2.458	0	3	BEAF	
CCC[C@@H](Cc1ccc2c(c1)OCO2)NC	37628109	PZVRSDBLMSXDCX-NSHDSACASA-N	221.300	2.346	0	1	BEAF	
COC[C@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587399234	HLCNGBUUXPBETD-TVQRCGJNSA-N	249.310	2.194	0	1	BEAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(O)cc2[nH]1	587964195	ZSTDYEYYAVVJEO-IUCAKERBSA-N	244.294	2.426	0	1	BEAF	
O=C(CO)n1c2ccccc2c2ccccc21	4010881	SMCNRCOVECJJKW-UHFFFAOYSA-N	225.247	2.427	0	1	BEAF	
C[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1	5736279	PSSUWQYMIZSKML-ZNMIVQPWSA-N	247.338	2.417	0	1	BEAF	
COc1cc2c(cc1OC)-c1[nH]ncc1CC2	4772256	NACRDJZYQHMAAQ-UHFFFAOYSA-N	230.267	2.193	0	1	BEAF	
COc1ccc2c(c1)Cc1ccn(C[C@@H](C)N)c1-2	13764841	XVGMZJHXUIXLJT-SNVBAGLBSA-N	242.322	2.415	0	1	BEAF	
CC1(C)CNC(=O)c2cc(-c3ccncc3)[nH]c21	13979525	ZFOONOHKCOMKKX-UHFFFAOYSA-N	241.294	2.098	0	1	BEAF	
CC(=O)N(CC(=O)O)c1cccc2ccccc12	25984807	QBSLIZNCUSVPCU-UHFFFAOYSA-N	243.262	2.277	0	1	BEAF	
CCN[C@@H]1CCc2c(O)cccc2[C@@H]1C	27712755	QYSRVBJBCIBCQP-JOYOIKCWSA-N	205.301	2.420	0	1	BEAF	
O=C(/C=C/c1ccccc1)N1CCCCC1=O	38879914	ZRSPPDNPJCRTRU-MDZDMXLPSA-N	229.279	2.239	0	1	BEAF	
COC(=O)NC12C[C@H]3C[C@@H](CC(F)(C3)C1)C2	103013308	FNADVOSALLPLAC-CRRMYELQSA-N	227.279	2.403	0	1	BEAF	
c1cc2c3c(c1)O[C@H]1CCC[C@H]4[C@@H](C2)NCC[C@]314	113133485	QONGLMDHKNFCDX-CQJJVWNLSA-N	241.334	2.404	0	1	BEAF	
Cc1cc2c(c3c1CC[C@@H](C)C3)[C@](C)(O)C(=O)O2	138471618	MBUDYEZDCIVEIC-GLEZIHRCSA-N	246.306	2.246	0	1	BEAF	
O=C1CCc2ncc(O)c3c4ccccc4n1c23	238751910	BFQMUVXDFIJSPW-UHFFFAOYSA-N	238.246	2.482	0	1	BEAF	
C=CC(=O)OCCO[C@@H]1[C@H]2CC[C@H]1[C@H]1CC=C[C@H]12	473090215	VPQCXNHTQSRYAT-HYFYGGESSA-N	248.322	2.333	0	1	BEAF	
Cc1nccc2[nH]c(CC(C)(C)CC(=O)O)nc12	587955148	GIMABOWRNPKKDI-UHFFFAOYSA-N	247.298	2.310	0	1	BEAF	
COc1ccc2[nH]c(CCCNC(C)=O)cc2c1	13781149	CKANAWZKQSCHLU-UHFFFAOYSA-N	246.310	2.245	0	1	BEAF	
C1CCN2C[C@H]3CCCN4CCC[C@@H]([C@@H]2C1)[C@@H]34	16955322	UENROKUHQFYYJA-CBBWQLFWSA-N	234.387	2.345	0	1	BEAF	
O=c1oc(N[C@@H]2CCSC2)nc2ccccc12	26005934	SKXNLHODHAYXJP-MRVPVSSYSA-N	248.307	2.105	0	1	BEAF	
O=C1CN2[C@H]3CC[C@@H]2C[C@H](c2ccc(F)cc2)[C@@H]13	26822212	QDDIKUPXWGQLSU-GUIRCDHDSA-N	245.297	2.345	0	1	BEAF	
Cc1[nH]nc(O)c1Cc1nc2ccccc2o1	27709393	WTKKZLPJURFESP-UHFFFAOYSA-N	229.239	2.156	0	1	BEAF	
O=c1c(O)cccn1Cc1ccc(Cl)cc1	96173252	WFROSYVMUUJSPL-UHFFFAOYSA-N	235.670	2.256	0	1	BEAF	
CCCCCOC(=O)[C@H](C)[C@H](O)CC	220868820	CKVSWUYNCZPQFX-NXEZZACHSA-N	202.294	2.127	0	1	BEAF	
C[C@H](O)c1ncc(-c2nc3cccnc3[nH]2)s1	587022447	QVALXDXSKAZSIJ-LURJTMIESA-N	246.295	2.135	0	1	BEAF	
CN(C)CCc1cc2c3c(cccc3n1)CC2	587212650	KKSUQMUIJLASTG-UHFFFAOYSA-N	226.323	2.438	0	1	BEAF	
COc1cc2c3c(c1)O[C@H]([C@H]1C[C@H]1C)[C@@H](C2)C3=O	587447831	WATQXFCGNKNEBR-CDYOVOGNSA-N	244.290	2.467	0	1	BEAF	
C[C@@H]1CC[C@]2(C)C(=CCC[C@H]2O)C=C1CO	2356335014	RTZDELUQIBPNTR-LERXQTSPSA-N	222.328	2.422	0	1	BEAF	
C[C@]1(OCON)CCCc2ccccc21	12472794	FAQLEIWNSXTYDR-LBPRGKRZSA-N	207.273	2.103	0	3	BEAF	
CO[P@](=O)(O)C(=O)OCc1ccccc1	3653695	FGSQYHTUTMWRDZ-UHFFFAOYSA-N	230.156	2.155	0	1	BEAF	
CC(C)N1Cc2cccc3nc(O)n(c23)C[C@H]1C	6488694	GHPVDUQEBJCILW-SNVBAGLBSA-N	245.326	2.354	0	1	BEAF	
Oc1c2ccccc2nn1Cc1cncs1	13820712	BRXBWQGRHYPWGV-UHFFFAOYSA-N	231.280	2.247	0	1	BEAF	
Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)cc1	28768068	KFKZDUNWUYMZTO-OCCSQVGLSA-N	237.343	2.121	0	1	BEAF	
O=C1CC[C@@H]2c3cc(O)c(Cl)cc3CCN12	95576176	SPWOTKCHXJSVMJ-SNVBAGLBSA-N	237.686	2.265	0	1	BEAF	
COC(=O)c1ccnc2[nH]c(C=C3CCC3)nc12	587965145	OJLJUKPMHHVQCX-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
COC(=CC(=O)O)C1=C(C)SC(=O)C[C@@H]1C	2356438958	ZXSCSEMRFMCCLV-LURJTMIESA-N	242.296	2.175	0	1	BEAF	
CC=C[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1	2356470488	BUMHLZPAQKNDBJ-SNVBAGLBSA-N	218.252	2.474	0	1	BEAF	
CC1=CC(C)(C)NC(=S)N1Cc1ccncc1	103203290	QWOXKPSXIATUTE-UHFFFAOYSA-N	247.367	2.454	0	1	BEAF	
COc1ccc(C2=NO[C@H]([C@H]3CS3)C2)cc1	27438514	OIECLCCPLDUTRF-NWDGAFQWSA-N	235.308	2.304	0	1	BEAF	
Cc1ccc2sc3nnnc-3c(O)c2c1	100824211	GRFHKFNUKNEZNA-UHFFFAOYSA-N	217.253	2.205	0	1	BEAF	
N=C(N)Nc1csc2ncc(Cl)cc12	28713359	DDYHXAOKCRDJDF-UHFFFAOYSA-N	226.692	2.255	0	1	BEAF	
CC(C)(C)Nc1cccc2nc(N)nc(N)c12	84707876	HIGCHVSRAMPSSM-UHFFFAOYSA-N	231.303	2.005	0	1	BEAF	
CC(C)c1[nH]nc2c1[C@@H](c1ccccc1)NC2=O	199730666	JOPHUSUXEBMDBY-GFCCVEGCSA-N	241.294	2.366	0	3	BEAF	
c1ccc(-c2cccc(N3CCNCC3)c2)nc1	95556427	LFAWTONXNIRJDZ-UHFFFAOYSA-N	239.322	2.158	0	1	BEAF	
CC1=CC2=C[C@@](C)(CO)C[C@@H]2[C@@](C)(O)C12CC2	653784960	HATGYIKPEPJDJM-BFHYXJOUSA-N	234.339	2.422	0	1	BEAF	
Cn1ncnc1-c1cc2c3c(cccc3n1)CC2	587210956	ISLBKSYPGYABSF-UHFFFAOYSA-N	236.278	2.129	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cc3cn[nH]c3cc2[nH]1	586886296	FNEJWEZCLLPHKE-ZDUSSCGKSA-N	244.298	2.303	0	1	BEAF	
Nc1ncnc2[nH]c(C3(F)CCCCC3)nc12	587132243	OBFHUKDFWQIKCS-UHFFFAOYSA-N	235.266	2.064	0	1	BEAF	
C[C@@H](Cc1nc2cc(F)c(F)cc2[nH]1)N(C)C	587190012	FUYRHSHIDGDSML-ZETCQYMHSA-N	239.269	2.334	0	1	BEAF	
Cc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1C	587252994	WWPQDRFHUOOYEE-UHFFFAOYSA-N	239.282	2.219	0	1	BEAF	
COC(=O)C[C@H](c1ccccc1)[C@H]1CCCCN1	13834837	UNZOEGHTYNNNEE-ZIAGYGMSSA-N	247.338	2.475	0	1	BEAF	
CC(C)[C@H]1Cc2n[nH]c(O)c2[C@@H](C2CC2)O1	169305459	QFBAQSMRWIKVBJ-MWLCHTKSSA-N	222.288	2.164	0	3	BEAF	
O=NCC1=NCCCN1Cc1ccccc1	169726214	LFJSSRSJQWYUSE-UHFFFAOYSA-N	217.272	2.057	0	1	BEAF	
O=C1c2ncccc2-c2nccc3ccnc1c23	8974	OPUPHQHVRPYOTC-UHFFFAOYSA-N	233.230	2.236	0	1	BEAF	
Cc1n[nH]c2c1[C@H](c1ccccc1)CC(=O)N2	88572	UMCCYPKQMBZRNN-JTQLQIEISA-N	227.267	2.192	0	1	BEAF	
CCC[C@H]1CNCc2cccc3nc(O)n1c23	6381355	LTMZADWDPBDVEA-JTQLQIEISA-N	231.299	2.186	0	1	BEAF	
CO[P@](C)(=O)[C@H](N)Cc1ccccc1	6403272	UCMWVGJCHNCJTL-HZMBPMFUSA-N	213.217	2.068	0	1	BEAF	
CC(=O)c1cc2c(=O)c(C)c(C)oc2cc1O	13306421	LLFACEFXSUBTHF-UHFFFAOYSA-N	232.235	2.318	0	1	BEAF	biogenic
CCCN1CCO[C@@H](c2cccc(N)c2)C1	28957373	UWWNEOYAHOEACI-CYBMUJFWSA-N	220.316	2.052	0	1	BEAF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CO)=C3C=C12	34564965	QBLRXHAPLQNELR-JBCWJZNQSA-N	248.322	2.357	0	1	BEAF	
CO[C@@H]1CC(=O)O[C@@H](/C=C\c2ccccc2)C1	238772232	ZPAJAUMVWJORSS-YHQHFJRFSA-N	232.279	2.420	0	1	BEAF	
CN1CCC[C@@H]2Cc3ccc(O)cc3[C@H]21	299823120	DIDKRKZDPMOUPT-MFKMUULPSA-N	203.285	2.331	0	1	BEAF	
FC(F)(F)[C@H]1C[C@@H]1c1nc2cnncc2[nH]1	587093438	MLXHGEUGRXSTAR-WHFBIAKZSA-N	228.177	2.019	0	1	BEAF	
CC(=O)OCc1cc2c3c(cccc3n1)CC2	587211086	BUXOJHQVSMGURB-UHFFFAOYSA-N	227.263	2.397	0	1	BEAF	
O=C1Cc2nc3cccc4c3c(c2C1)CC4	587215345	LUTQNFMSFOVCEQ-UHFFFAOYSA-N	209.248	2.001	0	1	BEAF	
CCCC[C@H](O)c1cc(OC)c(C)c(=O)o1	1772657016	SCVHZSFKPNLBJZ-VIFPVBQESA-N	226.272	2.180	0	1	BEAF	
O=c1nc2n(c3c1CCCC3)CCCCCC2	29335543	YLJNVBVMQYEQKP-UHFFFAOYSA-N	232.327	2.239	0	1	BEAF	
CCN1CCO[C@@H]2c3c(O)cccc3CC[C@H]21	29390474	LWCSNNBPUXPPTN-RISCZKNCSA-N	233.311	2.100	0	1	BEAF	
COC(=O)C/C=C1/c2ccccc2[C@H](O)[C@H]1C	195369241	WXJPHQOFHTYCSW-XPJGMIDSSA-N	232.279	2.316	0	1	BEAF	
Nc1ncc(Cl)nc1-c1nc2ccccc2[nH]1	587085980	AHNQICDGBNNDMZ-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
C=C(NC(C)=O)c1nc2ccc(SC)cc2[nH]1	587203959	ROUHQUPAQAKGCI-UHFFFAOYSA-N	247.323	2.392	0	1	BEAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1	587234510	GNXBZIMQIQDKHS-UWVGGRQHSA-N	243.310	2.029	0	1	BEAF	
Cc1n[nH]c2c1[C@H](c1ccccc1F)CC(=O)N2	13123494	LRUBLHAUBIRNHW-VIFPVBQESA-N	245.257	2.331	0	3	BEAF	
Cc1cccc(C)c1N(C)C(=O)[C@H]1CCCN1C	13814050	QDARTEBYCWNHSI-CYBMUJFWSA-N	246.354	2.360	0	1	BEAF	
CNc1nc(C)nc(C(Cl)(Cl)Cl)n1	2014341	SBOWLPJZUMTCMH-UHFFFAOYSA-N	241.509	2.048	0	1	BEAF	
c1nc(NC2CC2)c2ncn(CC3CCC3)c2n1	26948563	SAQKLUDWDUPWIX-UHFFFAOYSA-N	243.314	2.201	0	1	BEAF	
O=C1C[C@H](c2ccccc2Cl)n2ccnc2N1	101723843	WICJNWJEZIFZHN-SNVBAGLBSA-N	247.685	2.468	0	1	BEAF	
CC(C)CC[C@@H]1[C@@H]2Cc3c(n[nH]c3C(=O)O)[C@@H]21	84671648	SMRCQUXQWVGCOP-KHQFGBGNSA-N	234.299	2.430	0	1	BEAF	
CCCC(=O)c1c(O)c(C)c(O)c(C)c1O	238780520	FTFBJUSUVQEHJL-UHFFFAOYSA-N	224.256	2.403	0	1	BEAF	
CNC1=NCc2c([nH]c3ccccc23)S1	96938441	PFLGAZXHUFODFM-UHFFFAOYSA-N	217.297	2.349	0	1	BEAF	
CC(C)[C@H](N)c1nc2ccc(Cl)nc2[nH]1	587259736	ZVAGQHXIQYBQFR-QMMMGPOBSA-N	224.695	2.267	0	1	BEAF	
Oc1ccc(-c2nc3cnncc3[nH]2)c(Cl)c1	587053507	DRNIHGBCBOQAPU-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
Clc1ncc(-c2nc3cncnc3[nH]2)s1	587023327	NNMHISNFHJTFQB-UHFFFAOYSA-N	237.675	2.130	0	1	BEAF	
C[C@@H](F)[C@@H](N)c1nc2ccc(F)cc2[nH]1	587124868	PLMPZPHJULREOM-MLUIRONXSA-N	211.215	2.060	0	1	BEAF	
C[C@@H](Cc1nc2cc(Cl)cnc2[nH]1)N(C)C	587191578	MNCNVSURYPFCKJ-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
Cc1cc2ncn(CC[C@H](N)N=O)c2cc1C	957968173	MNYTXPDZFXVANX-GFCCVEGCSA-N	232.287	2.094	0	1	BEAF	
Cc1cc(Cl)c(O)c2c1C[C@@H](C)OC2=O	1857603373	URUVZANGAGLLPO-ZCFIWIBFSA-N	226.659	2.455	0	1	BEAF	
CC1(C)[C@@H]2CC=C(CN3CCOCC3)[C@H]1C2	23281607	PXWCYHMXKVZYPD-CHWSQXEVSA-N	221.344	2.311	0	1	BEAF	
Cc1ccccc1CN1C=CS[C]1N	2356823594	CHXOFTVNBIQMCE-UHFFFAOYSA-N	205.306	2.421	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1N1C(=O)CCC1=O	587636912	PGLNWHCGCJMQFB-UHFFFAOYSA-N	246.241	2.269	0	1	BEAF	
Cc1cc(=O)nc2n(C)[nH]c(-c3ccccc3)c1-2	104302741	KOQKGYKCFJOZDA-UHFFFAOYSA-N	239.278	2.189	0	3	BEAF	
CC1=C(N)N(CC(=O)c2ccccc2)[CH]C=C1	2356873579	ZGAOHRKNAPZRKX-UHFFFAOYSA-N	227.287	2.093	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@H](N)[C@H](C)F)nc2c1	587123488	KCUCVTWYTNPFCS-IMTBSYHQSA-N	225.242	2.368	0	1	BEAF	
Cc1cc2c(cc1C)CC(C[C@H]1CN=CN1)C2	13862124	MOZAMAQLWQBIOW-HNNXBMFYSA-N	228.339	2.408	0	1	BEAF	
O=C1CCC(c2ccc(-n3cccc3)cc2)=NN1	29210179	KRLOATHQDWARFP-UHFFFAOYSA-N	239.278	2.091	0	1	BEAF	
CN1CCO[C@@H](c2ccc(Cl)cc2)O1	1647674	ZSGNXNQBXAYFSW-SNVBAGLBSA-N	213.664	2.232	0	1	BEAF	
CN(C)CCc1c[nH]c2cc(F)cc(O)c12	13835550	CMRIBSGIDFNZGV-UHFFFAOYSA-N	222.263	2.117	0	1	BEAF	
CCCCO[C@H]1OC(=O)C(Cl)=C1Cl	38674215	RSQKSWSJZOONLR-QMMMGPOBSA-N	225.071	2.375	0	1	BEAF	
CN1CC[C@@]2(C)c3ccccc3N(C)[C@@H]12	39367729	KLJZEHNRALYISE-OLZOCXBDSA-N	202.301	2.056	0	1	BEAF	
C[C@H]1CO[C@@]2(C)Oc3cc(O)cc(O)c3C[C@@H]12	169347783	JRVROSQSWLPQMV-TXMMPKFLSA-N	236.267	2.031	0	1	BEAF	
CCCC[C@@]1(O)C(N)=Nc2ccccc21	299836410	ZWMOYEDFAHWSAP-LBPRGKRZSA-N	204.273	2.067	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC	2356876595	ZMDCPOPRSSKMMN-ONGXEEELSA-N	239.315	2.124	0	1	BEAF	
Cc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2	72108628	YTAMLIHQDVKYJD-HBNTYKKESA-N	228.299	2.496	0	1	BEAF	
COc1cccc(/C=C/C(=O)OC(C)C)c1O	73138416	HORRDBVFIHCPHU-BQYQJAHWSA-N	236.267	2.366	0	1	BEAF	
Cc1oc(-c2ccccc2)nc1C[C@@H](N)N=O	957756583	BDDIBVSZCDWBPC-NSHDSACASA-N	231.255	2.244	0	1	BEAF	
CC/C=C/COCN1C=CN(C)C1=CN=O	1857573080	SHSDJRPWCQAIRP-BGULJRRASA-N	223.276	2.211	0	1	BEAF	
CC1=CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	2356501294	USNIKHVJRCUVQY-PWNZVWSESA-N	248.322	2.356	0	1	BEAF	
C1CN[C@@H]2C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1	2356824863	GZKGQRVPRXYFSZ-FQKPHLNHSA-N	234.387	2.249	0	1	BEAF	
CO[C@H]1Sc2ccccc2C(=O)N2CCC[C@@H]12	1862201	QDRDNHPFVVSZIU-GWCFXTLKSA-N	249.335	2.369	0	1	BEAF	
O=C(O)CCCc1ccc2c(c1)[C@H](C(=O)O)CC2	5955516	JFQDKTOYLXCYTR-LLVKDONJSA-N	248.278	2.208	0	1	BEAF	
OCc1ccc([C@@H]2CCCc3cncn32)cc1	13820296	HNWGYDJRCZATGH-AWEZNQCLSA-N	228.295	2.301	0	1	BEAF	
CCOC(=O)c1coc(-c2ccccc2)cc1=O	38540171	MSQIGRBBYOCUKE-UHFFFAOYSA-N	244.246	2.484	0	1	BEAF	
Clc1ccccc1OCC1=NCCO1	40974025	ZLNRQLKUVOYSOF-UHFFFAOYSA-N	211.648	2.148	0	1	BEAF	
NC1=N[C@@H](Cc2cccc3ccccc23)CO1	43197441	PGUFHDMTDHNCRS-LBPRGKRZSA-N	226.279	2.096	0	1	BEAF	
Clc1ccc([C@@H]2[C@@H]3CC[C@@H]2NC3)cn1	100066379	JEYWCUOEFNZIIU-HDBBIHSSSA-N	208.692	2.200	0	1	BEAF	
CC(=O)O[C@@]12CCN(C)[C@@H](Cc3ccccc31)C2	169346416	CKWRTMXGWFTOGW-DZGCQCFKSA-N	245.322	2.095	0	1	BEAF	
Cn1cncc1/C=C1\CCN=C1c1cccnc1	584904920	JNBFHHNJEVTWBO-YRNVUSSQSA-N	238.294	2.092	0	1	BEAF	in-vitro
Cc1cnc(Cl)c2[nH]c([C@@H](N)[C@@H](C)F)nc12	587126837	ZWBUSNRWNJOPRN-RITPCOANSA-N	242.685	2.278	0	1	BEAF	
O=C(O)[C@H]1CCc2nc3cccc4c3c(c21)CC4	587215758	UQBUOBSXBBLDOG-JTQLQIEISA-N	239.274	2.448	0	1	BEAF	
C1CCN2C[C@@H]3CCCN4CCC[C@@H]([C@@H]2C1)[C@@H]34	16955321	UENROKUHQFYYJA-ZQDZILKHSA-N	234.387	2.345	0	1	BEAF	
CC(C)c1nccnc1[C@H]1CN2CC[C@@H]1C2	26825313	GIAVJPVIVDWZEO-MNOVXSKESA-N	217.316	2.019	0	1	BEAF	
CC(C)C(=O)Nc1ccnc(-c2ccncc2)n1	27986251	MCKLFMRKFKYTFJ-UHFFFAOYSA-N	242.282	2.133	0	1	BEAF	
CCc1sc2ncccc2c1NC(=N)N	28713366	JDVZZMLBRDWYDI-UHFFFAOYSA-N	220.301	2.164	0	1	BEAF	
CN1CC[C@H]2Cc3ccccc3[C@@H](C1)O2	38523951	LJAXEVRXORXAAM-WCQYABFASA-N	203.285	2.005	0	1	BEAF	
C[C@@H]1CO[C@@]2(C)Oc3cc(O)cc(O)c3C[C@H]12	53295445	JRVROSQSWLPQMV-OHILOLKFSA-N	236.267	2.031	0	1	BEAF	
NC[C@@H]1CC[C@@]2(N)c3ccccc3CC[C@@H]2C1	169313974	IVGRCHWIUFCWHC-KYOSRNDESA-N	230.355	2.162	0	1	BEAF	
COC(=O)[C@H](C)N(C)c1c(C)cccc1C	200992434	RTTCTNLQXCBJSP-NSHDSACASA-N	221.300	2.301	0	1	BEAF	
Cc1ccc(Cl)cc1CC1=NCCN1	474609871	WLFCXQNQCSCLIX-UHFFFAOYSA-N	208.692	2.193	0	1	BEAF	
Cc1nccc2[nH]c(-c3cccc(CO)c3)nc12	586894707	BNUAVIPONRMDFE-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
COC(=O)[C@H]1Cc2nc3cccc4c3c(c21)CC4	587214242	PSPOTYHEAVZISD-JTQLQIEISA-N	239.274	2.146	0	1	BEAF	
N[C@H]1CC(=O)c2c(Br)csc21	1651592	WDFKHRDUBJGGKY-BYPYZUCNSA-N	232.102	2.097	0	1	BEAF	
CO[C@H]1C=C(C(=O)O)[C@H](OC)c2ccccc21	28397228	LURNRHSEXPOZFS-NWDGAFQWSA-N	234.251	2.086	0	1	BEAF	
Oc1nccc2cnc(-c3ccccc3)n12	63539634	MZIKVKYSWHSRDJ-UHFFFAOYSA-N	211.224	2.102	0	1	BEAF	
NCc1cc2c(o1)c(N)nc1ccccc12	96914104	BITKAPWCMDNGBS-UHFFFAOYSA-N	213.240	2.022	0	1	BEAF	
N[C@@H](N=O)c1ccc([C@H](N)N=O)c2ccccc12	957756785	PGSUSIGHXDETAS-TXEJJXNPSA-N	244.254	2.287	0	1	BEAF	
Cc1ccc(CCNC(=O)Cn2cccc2)cc1	4076202	GSQMGMGFFHBSBE-UHFFFAOYSA-N	242.322	2.155	0	3	BEAF	
C[C@H]1Oc2c(O)cccc2C12CCN(C)CC2	29481606	BOUCSCXAHDVKAT-SNVBAGLBSA-N	233.311	2.137	0	1	BEAF	
Cc1cc(=O)oc2nn(C(C)C)c(C)c12	27618898	IXOWLRRKKDERDQ-UHFFFAOYSA-N	206.245	2.187	0	1	BEAF	
C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]2[C@]2(C)C(=O)CC[C@H]12	2356535162	ZQFYXTQTVLEACQ-CAWZCGCOSA-N	236.311	2.333	0	1	BEAF	
CCC[C@H]1COc2ccsc2C(=N)N1	39187988	JIIBOYBTIWHZFJ-ZETCQYMHSA-N	210.302	2.224	0	1	BEAF	in-vivo
CCC(=O)C[C@@H]1C=C[C@@H](C[C@@H](O)CC)CN1C	238783972	VVEWLZHGCXGOCI-AVGNSLFASA-N	239.359	2.003	0	1	BEAF	
CN(C)C(=O)Oc1cc(CCC2CCC2)on1	299862159	JGULOTAAPFOLME-UHFFFAOYSA-N	238.287	2.468	0	1	BEAF	
CCCOc1cncc2nnc(CC(C)C)n12	1772605623	RWAVTZAEBOIFSO-UHFFFAOYSA-N	234.303	2.112	0	1	BEAF	
COc1cnc(CCO)c2[nH]c3ccccc3c12	14451190	XAKXPUZLFGDHAO-UHFFFAOYSA-N	242.278	2.260	0	1	BEAF	
COc1noc2c1CN(Cc1ccccc1)CC2	25970827	DQNSBOSWXUCSFP-UHFFFAOYSA-N	244.294	2.242	0	1	BEAF	
O=C1N[C@H]2CCCc3cc(F)ccc3[C@H]2O1	26638646	HLMSYZRDCGYJPY-WDEREUQCSA-N	221.231	2.312	0	1	BEAF	
NCCCCc1c[nH]c2ccc(C(=O)O)cc12	76024519	JUZXRZOIPQLZCL-UHFFFAOYSA-N	232.283	2.148	0	1	BEAF	
CC/C=C/CCCCOC(=O)[C@H](O)CC	95571724	VXKMBZXFWBAPKL-MVIFTORASA-N	214.305	2.437	0	1	BEAF	
CCOC(=O)/C=C/C=C\CCC[C@@H](C)O	211995771	LTHMZLZFQXPZHS-OGIQKIIQSA-N	212.289	2.213	0	1	BEAF	
Cc1ccc(C)c2[nH]c(C[C@H](C)O)nc12	586893414	VYQALSZFJXZZLY-VIFPVBQESA-N	204.273	2.103	0	1	BEAF	
Cc1ccnc2[nH]c(-c3csc(O)n3)nc12	587017963	QJNNBIOGZDXGNU-UHFFFAOYSA-N	232.268	2.095	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1N(C)CCO	587635736	QPMLEAXOVOADEJ-UHFFFAOYSA-N	222.263	2.044	0	1	BEAF	
CC=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H]1C	2356620773	FCTVAZHNKONSMQ-BDAKNGLRSA-N	210.273	2.109	0	1	BEAF	
CCCCc1ccc([C@H](C)N(O)C(N)=O)o1	13762867	YZFZZHNVTXWCDD-QMMMGPOBSA-N	226.276	2.453	0	1	BEAF	
COC[C@H](O)c1nccc2c1[nH]c1ccccc12	14855792	QZQZNYPPPNBAEP-LBPRGKRZSA-N	242.278	2.396	0	1	BEAF	
CC(C)CN[C@@H]1CCCc2nc(N(C)C)ncc21	14951002	KGSUMIMCRUSFKF-GFCCVEGCSA-N	248.374	2.166	0	1	BEAF	
C[C@@H](N)CCCNc1cc(O)cc2cccnc12	40379991	FVMHCQXZPXZDPK-SNVBAGLBSA-N	245.326	2.480	0	1	BEAF	
Cc1nc2cc3c(cc2nc1C)[C@H]1CNC[C@H]3C1	101033429	GZAHUQFGFBFMCD-GHMZBOCLSA-N	239.322	2.421	0	1	BEAF	
C[C@@H]1S/C(=C/c2nc3ccccc3[nH]2)NC1=O	103234137	GMUIBBGFWUJDOP-KEXZDQNZSA-N	245.307	2.113	0	1	BEAF	
NC1=N[C@@H](CCC2(c3ccc(F)cc3)CC2)CO1	117256853	KWEKROHHAGTAPA-LBPRGKRZSA-N	248.301	2.351	0	1	BEAF	
C=C/C(C)=C\[C@]1(C)SC(=O)[C@H](C)C1=O	169717867	IKJRVRCIDNWYPZ-RQXUWAFZSA-N	210.298	2.356	0	1	BEAF	
COc1cc([C@@H](C)O)cc(OC)c1Cl	216532590	NMZJVASGHUFCEQ-ZCFIWIBFSA-N	216.664	2.411	0	1	BEAF	
O=C(NCCCc1ccccc1)n1cccn1	299831639	JXKJGTZJXLBVCZ-UHFFFAOYSA-N	229.283	2.074	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)c(C)cc2[nH]1	587234513	GNXBZIMQIQDKHS-ZJUUUORDSA-N	243.310	2.029	0	1	BEAF	
CCCc1ccc2c(c1)CC[C@@H]1CNCCN21	1772592432	GKUCWJLPTFZJTO-CQSZACIVSA-N	230.355	2.364	0	1	BEAF	
CCO[C@@H](O)C=CC=CCCCC(C)=O	2356403499	LKYPGHVBAHETHH-GFCCVEGCSA-N	212.289	2.213	0	1	BEAF	
C=CC=C[C@H](C=CC=CC)[C@@H]1C[C@@H](O)C(=O)O1	2356718108	LLMRQGJRAFQAGU-UPJWGTAASA-N	234.295	2.154	0	1	BEAF	
Clc1nccnc1C1=CC[C@H]2CC[C@@H]1N2	26171109	TXQUCRCFAJJPQL-CBAPKCEASA-N	221.691	2.038	0	1	BEAF	
CC(=O)c1ccc2c(c1)[C@@H]1CNC[C@H]2C1	28526006	ASEWWVGXMJQYTD-MNOVXSKESA-N	201.269	2.063	0	1	BEAF	
C[C@@H]1CNc2c(sc3ccc(O)cc23)C(=O)N1	42922935	GWODBBFDCZIKBY-ZCFIWIBFSA-N	248.307	2.151	0	1	BEAF	
COc1ccc([C@@H]2C=C(C)NC(=S)N2)cc1	473134063	BMASKVAMMLXTTI-NSHDSACASA-N	234.324	2.118	0	1	BEAF	
Clc1ccc2nc(CC3OCCO3)[nH]c2c1	586909419	YSOLAKVQSJEQJA-UHFFFAOYSA-N	238.674	2.132	0	1	BEAF	
Nc1cncc(-c2nc3c(Cl)ccnc3[nH]2)c1	587254658	UHURIBLDOAFBAU-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
CC(C)CCOc1ccc(F)c(C(N)=O)c1F	1857628335	JCNILARLRRCNGY-UHFFFAOYSA-N	243.253	2.489	0	1	BEAF	
Cc1ccc2nc(N(C)C)c3ccnn3c2c1	1857638902	WXSSYENPSZWOLM-UHFFFAOYSA-N	226.283	2.257	0	1	BEAF	
O=c1[nH]c2cccc3ncn(c4c1CCCC4)c32	1634568	KNBIGPUSAATFRD-UHFFFAOYSA-N	239.278	2.055	0	1	BEAF	
Cc1cc(Nc2ccccc2)n2cnnc2n1	6742914	DQYOYLPNGOKFCO-UHFFFAOYSA-N	225.255	2.176	0	1	BEAF	
Nc1ccc2c(=O)cc(-c3cccs3)[nH]c2n1	31900915	HSTLNPRJMWUBDQ-UHFFFAOYSA-N	243.291	2.234	0	1	BEAF	
O=C(O)/C=C/C(=O)OCc1ccc(Cl)cc1	71334459	AZERHVMWVHIJCA-AATRIKPKSA-N	240.642	2.024	0	1	BEAF	
O=C(NCC1=CC2CCN1CC2)c1ccccc1	84712435	MJOINBHFGPNEIE-UHFFFAOYSA-N	242.322	2.026	0	1	BEAF	
Cc1nccc2[nH]c([C@@H](O)CC(C)C)nc12	586900689	JMDMGHCEUPZQCP-JTQLQIEISA-N	219.288	2.346	0	1	BEAF	
COc1cc2nc([C@@H](N)[C@H](C)F)[nH]c2cc1C	587126283	WLNIPBWNFOYLPW-CPCISQLKSA-N	237.278	2.238	0	1	BEAF	
CN[C@@H](c1cccnc1)c1nc2ccccc2[nH]1	587224982	JDLOSFZYTKBVLC-ZDUSSCGKSA-N	238.294	2.267	0	1	BEAF	
Cc1cc(C(=O)O)c(O)c(Cc2ccccc2)n1	1857651339	GXZMSKWXHDIORK-UHFFFAOYSA-N	243.262	2.385	0	1	BEAF	
Cc1nc2cc3c(cc2[nH]1)[C@H]1CNC[C@@H]3C1	28528384	NNQXNMIUYWOMIR-DTORHVGOSA-N	213.284	2.045	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2cncnc2[nH]1	587970425	HFIPBZNJXOTHDF-RKDXNWHRSA-N	214.272	2.423	0	1	BEAF	
CC1(C)C[C@@H](O)c2c(ccc3ccc(=O)oc23)O1	14447681	JQTXBBRQZRFHNW-SECBINFHSA-N	246.262	2.388	0	1	BEAF	
C[C@H]1O[C@@]2(C)C=CCC(C)(C)C2=C[C@@H]1O	15169240	ULAJGYNCWKGREU-NRUUGDAUSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
COc1ccc(OC)c2c1[C@H]1CC[C@@H]2[C@H](N)C1	29222507	LQLBCOIFBNVLGR-IVZWLZJFSA-N	233.311	2.396	0	1	BEAF	
O=C1C[C@@H](c2cccc3ccc(F)cc23)C(=O)N1	1772652525	VRIMRXAAUXFFOF-LBPRGKRZSA-N	243.237	2.109	0	1	BEAF	
CC=C[C@H]1Cc2cc(C(C)=O)c(O)cc2O1	2356470487	BUMHLZPAQKNDBJ-JTQLQIEISA-N	218.252	2.474	0	1	BEAF	
CC1=C[C@@]23C=C(C)C[C@@H](O2)[C@@H]2COC(=O)[C@]23CC1	2356635453	YXZRMZMSHRWRLO-NEBZKDRISA-N	246.306	2.374	0	1	BEAF	
C=CC=CC=C[C@H](O)[C@@H](O)C=CC=CC	2356806055	ZZRIFTCWAGMQHH-STQMWFEESA-N	206.285	2.139	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@H](C(C)C)C2=O	13306483	KLDBTODEMZYRHI-CYBMUJFWSA-N	234.251	2.195	0	1	BEAF	biogenic
CCC[C@]1(C2=NCCN2)Cc2ccccc2O1	27645282	HSHNOMQYRPPJFG-CQSZACIVSA-N	230.311	2.162	0	1	BEAF	
N=c1[nH]c2ccc(-c3ncccn3)cc2s1	474603965	DFKPIVAUDFTCGU-UHFFFAOYSA-N	228.280	2.166	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2cncnc2[nH]1	586911002	JSMDAPAXUMMERH-PSASIEDQSA-N	232.287	2.026	0	1	BEAF	
CC(=O)Cc1cc2c3c(cccc3n1)CC2	587214702	WKYPJUSCXOEZPE-UHFFFAOYSA-N	211.264	2.465	0	1	BEAF	
CC1=C2[C@H](CC1)[C@@](C)(O)C[C@H]1[C@@H](C)C(=O)O[C@@H]21	2356434313	MEGXIWDJXDYORB-CUAXGOPHSA-N	236.311	2.045	0	1	BEAF	
CN(C)C1=NCCN1CCC1CCCCC1	36386687	QCORMJMMYIOPOR-UHFFFAOYSA-N	223.364	2.190	0	3	BEAF	
CCCC1CCC2(CCC(=O)N2CCO)CC1	96019331	JUFRKACFAYFOOL-UHFFFAOYSA-N	239.359	2.330	0	3	BEAF	
[O-][N+]1=Cc2ccccc2[C@H](O)C12CCCCC2	21721	WEOPEQDYGKXYHA-ZDUSSCGKSA-N	231.295	2.366	0	1	BEAF	
NC1=N[C@@H](CC2=Cc3ccccc3CC2)CO1	13862074	BNCBCRBRCBDEDS-ZDUSSCGKSA-N	228.295	2.120	0	1	BEAF	
c1ccc2c(c1)CC[C@@H]1[C@H]2N=C2SCCN21	28768114	JKOXYKRKFOMZGF-NEPJUHHUSA-N	230.336	2.461	0	1	BEAF	
Clc1ccc(C2=C[C@H]3CC[C@@H]2N3)cn1	73222869	RHTFAESMBKOKAX-SCZZXKLOSA-N	206.676	2.253	0	1	BEAF	
O=C1OCCc2c1[nH]cc1nc3ccccc3c2-1	100667249	OQXPLGJWSJSOEH-UHFFFAOYSA-N	238.246	2.381	0	1	BEAF	
COc1cccc2nc(-c3csc(O)n3)[nH]c12	587017959	QHZCTKDPQQVTFI-UHFFFAOYSA-N	247.279	2.401	0	1	BEAF	
CC1(C)Cc2ccc(C(=O)O)c(O)c2C1	621485609	BDDYTMMEYRTAQP-UHFFFAOYSA-N	206.241	2.215	0	1	BEAF	
CC1=C[C@H](O)[C@@H]2[C@@H](CC=CCC1)OC(=O)[C@@H]2C	2356644614	MOVAKQWDALUUQI-YVECIDJPSA-N	236.311	2.211	0	1	BEAF	
Cc1ccc([C@]2(C)CCC(=O)O2)c(O)c1	2356718829	HNFTTYIOFJPHQE-LBPRGKRZSA-N	206.241	2.253	0	1	BEAF	
CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1	5882451	QBTNJNGOMGJBPT-UHFFFAOYSA-N	241.298	2.399	0	1	BEAF	
c1cc2c(cn1)[C@H]1N3CCC[C@]1(CC3)C2	13491033	BQOVQMWONDUCCT-OLZOCXBDSA-N	200.285	2.165	0	1	BEAF	
C[C@H](c1cc2ccncc2s1)N(O)C(N)=O	29230080	PNGYXKNGJPQVBP-ZCFIWIBFSA-N	237.284	2.127	0	1	BEAF	
Oc1ccc2c(c1)[C@@H]1CCN(CC3CC3)C[C@H]1O2	58498868	YFMAKEYSGUDBMC-SWLSCSKDSA-N	245.322	2.353	0	1	BEAF	
CC(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1	587247824	ZJTSYSRMIRPXKU-WDEREUQCSA-N	243.310	2.360	0	1	BEAF	
Cc1cc2[nH]c(-c3ncc(N)cn3)nc2cc1F	587252295	BUBSBZINMYBPTM-UHFFFAOYSA-N	243.245	2.050	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2nccc(Cl)c2[nH]1	587965400	LNWQYSUZDMGIJL-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
CCCOc1ccc([C@H](N)N=O)cc1OC	957756854	VEGIKBGFQWZEEH-LLVKDONJSA-N	224.260	2.208	0	1	BEAF	
CCCCC[C@@H](O)Cc1cc(O)c(C)c(=O)o1	2356823801	GOWBICSYEMLKIU-SNVBAGLBSA-N	240.299	2.138	0	1	BEAF	
COc1cccc2c1C[C@H](NC(=O)C1CC1)CC2	3792125	NSYVRPWBXONUOS-GFCCVEGCSA-N	245.322	2.079	0	1	BEAF	
c1cc2cc3c(cc2cn1)[C@H]1CNC[C@@H]3C1	28528456	BLDJOJAEPAFBIC-NWDGAFQWSA-N	210.280	2.409	0	1	BEAF	
COc1cccc(C(=O)c2ccc(O)cc2O)c1	38337311	QVTNQKRTZSIBPG-UHFFFAOYSA-N	244.246	2.337	0	1	BEAF	
Fc1cncc(C2=C[C@@H]3CNC[C@@H](C2)C3)c1	103070736	ZLLCEWCZDFPICU-NXEZZACHSA-N	218.275	2.234	0	1	BEAF	
CC[C@@H](C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587956710	VCMISBJXTDSZBJ-SSDOTTSWSA-N	245.282	2.407	0	1	BEAF	
CCCOCc1cn(-c2ccccc2)nn1	1857759155	MCNYFGGWXVXGFJ-UHFFFAOYSA-N	217.272	2.194	0	1	BEAF	
OC[C@@H]1C[C@H]2C=C[C@H]1N(Cc1ccccc1)C2	2356702648	NFUTWJHPLLOARB-QLFBSQMISA-N	229.323	2.055	0	1	BEAF	
CCC[C@@H]1CNCc2cccc3nc(O)n1c23	6381053	LTMZADWDPBDVEA-SNVBAGLBSA-N	231.299	2.186	0	1	BEAF	
O=C1c2ccoc2-c2nccc3ccnc1c23	211034896	RMHDXDIYIKPFGL-UHFFFAOYSA-N	222.203	2.434	0	1	BEAF	
COc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cc1OC	586917904	YFCVWXYKPISXMM-UPONEAKYSA-N	234.255	2.040	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn[nH]c1)O2	587396751	OURQZFFGHARNTK-GFCCVEGCSA-N	243.266	2.007	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2cnc(Cl)cc2[nH]1	587968229	MADBTPCSZPKQPN-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
COc1cc(O)cc2c1-c1c(O)cccc1C2=O	14808071	BNLICISMBGNGFN-UHFFFAOYSA-N	242.230	2.318	0	1	BEAF	biogenic,in-vitro
CN(C)CCSc1nccc(-c2ccco2)n1	28237027	OZLNRLGFHZFWLZ-UHFFFAOYSA-N	249.339	2.390	0	1	BEAF	
CCOC(=O)/C=C/c1coc2ccccc2c1=O	28821030	FHRBQMBCNVAZFW-BQYQJAHWSA-N	244.246	2.369	0	1	BEAF	
CCN[C@@H]1CCc2ccc(OC)c(OC)c2C1	29214430	YCQIFXUHWHYOES-LLVKDONJSA-N	235.327	2.171	0	1	BEAF	
CNc1cc(-c2ccc(O)cc2C)ncn1	61928607	KHTRUPKEQVXTOM-UHFFFAOYSA-N	215.256	2.199	0	1	BEAF	
Cc1cnc(N2CCCC2)nc1NC(C)C	82212691	WUURMEVEBLHCIB-UHFFFAOYSA-N	220.320	2.206	0	1	BEAF	
COc1nc(N)c(N=O)c(Nc2ccccc2)n1	95564291	HVHOIONLXAKDAB-UHFFFAOYSA-N	245.242	2.209	0	1	BEAF	
CC1=NNC(=O)[C@@H](c2c[nH]c3ccccc23)C1	1857750287	LCLRFYMZXMFNHL-SNVBAGLBSA-N	227.267	2.147	0	1	BEAF	
CCC[C@H]1C[C@@H](O)C=CCCCC(=O)O1	2356648592	IWZXZFNLDPFUKQ-QWRGUYRKSA-N	212.289	2.189	0	1	BEAF	
CC1(C)C[C@@H]2C(=O)[C@@H]3C[C@@H]3[C@@](C)(O)CC[C@H]21	2356668836	CXOPZZWZWLKEBP-TUYISWAISA-N	222.328	2.399	0	1	BEAF	
CCOCC=Cc1ccc(O)c(OC)c1	2356372494	FXTHXNMWVSIYKM-UHFFFAOYSA-N	208.257	2.451	0	1	BEAF	
Cc1ccc2c(c1)CC[C@@H](C[P@@H](=O)O)O2	53683054	QTHZTDVLJRQOGF-JTQLQIEISA-N	226.212	2.156	0	1	BEAF	in-vivo
C[C@H](O)c1ccc2c(c1)C(=O)CC(C)(C)O2	6030348	PXOSMMQRWXMSBG-QMMMGPOBSA-N	220.268	2.484	0	1	BEAF	biogenic
CCC[C@@H](O)CC(=O)CCc1ccc(O)cc1	1911574280	LVNKUNLPISCFCF-CYBMUJFWSA-N	236.311	2.445	0	1	BEAF	
CCCNc1cc(-c2ccccc2)c(=O)[nH]n1	95604751	IQBGZUYOTBOWHC-UHFFFAOYSA-N	229.283	2.259	0	1	BEAF	
CCOC1CC([C@H]2NCCc3c(C)ccnc32)C1	963073552	VMMFVJAGSCYDRF-ORHYLEIMSA-N	246.354	2.392	0	1	BEAF	
CC[C@H](/C=C/[C@]1(C)C[C@@H](O)C(=O)O1)C(C)C	15205259	YOVOSAKDAZXQLZ-XFYHGXPUSA-N	226.316	2.291	0	1	BEAF	
CCc1nc(N)nc(N)c1-c1ccc(C)cc1	13472712	BGGIEUCLTOKUIN-UHFFFAOYSA-N	228.299	2.179	0	1	BEAF	
C[C@H]1Cc2c(nc3ccccc3c2N)[C@]1(C)O	13766036	LEKKTQIRJGFRFP-RMLUDKJBSA-N	228.295	2.217	0	1	BEAF	
O=C1O[C@@]2(c3ccccc3)CCCCN1C2=O	26294964	ABVKXNUGFYSMIK-CYBMUJFWSA-N	231.251	2.045	0	1	BEAF	
C1=C(c2ccncc2)C[C@@H]2CNC[C@@H]1C2	101576603	DYJPSVCASDBOSA-GHMZBOCLSA-N	200.285	2.094	0	1	BEAF	
N=C1N[C@@H](c2ccccc2)C[C@H]2CCCN12	103262097	KNEOFDGQRVVMPS-VXGBXAGGSA-N	215.300	2.120	0	1	BEAF	
Clc1cc2c(cn1)[C@@]1(CC2)C[C@H]2CC[C@H]1N2	253637653	KGAXYAAOVSKAEE-IRUJWGPZSA-N	234.730	2.443	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cc(Cl)ncc2[nH]1	586890559	QXLNALDPLRLISY-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
N=c1cc[nH]cc1-c1nc2cc(Cl)cnc2[nH]1	587249541	NTWWJJXDOQYYOC-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
CCC[C@H](C)c1ccc2c(O)nc(O)nc2n1	587561607	SNTYFPFPTGOMRZ-ZETCQYMHSA-N	233.271	2.340	0	1	BEAF	
Cc1nccc2[nH]c(C[C@H]3CCC(=O)[C@H]3C)nc12	587963797	TVAAYVHNEQAVIF-WCBMZHEXSA-N	243.310	2.424	0	1	BEAF	
CN(C)CCCNc1cc(O)c2ncccc2c1	36380961	SDCQTXGQDSRPAX-UHFFFAOYSA-N	245.326	2.304	0	3	BEAF	
O=c1[nH]c2c(n3ccnc13)C1(CC1)c1ccccc1-2	19458	JCUNULSCBAFRIT-UHFFFAOYSA-N	249.273	2.083	0	1	BEAF	
CCO[C@H](O)C=CC=CCCCC(C)=O	2356403500	LKYPGHVBAHETHH-LBPRGKRZSA-N	212.289	2.213	0	1	BEAF	
Cn1cc2c(c1)-c1nccc3ccnc(c13)C2=O	211034808	IUCKWYPXRDBHOE-UHFFFAOYSA-N	235.246	2.180	0	1	BEAF	
Cc1cc(C)c(C)c(O[P@](=O)(O)[C@@H](C)N)c1	49111762	BVXOVSHFMPPPGO-JTQLQIEISA-N	243.243	2.481	0	1	BEAF	
Cc1ccccc1C(=O)N1C[C@@H]2C[C@@H](C)O[C@@H]2C1	96045730	LJDIMIKGVGFCMF-MBNYWOFBSA-N	245.322	2.244	0	1	BEAF	
CCCCc1cn(-c2c[nH]c3ncccc23)nn1	653708451	GWCUHNQULZNXPX-UHFFFAOYSA-N	241.298	2.486	0	1	BEAF	
Fc1cnc(Cl)c2[nH]c([C@@H]3CCOC3)nc12	586912071	PUUXITSOXGBYPQ-RXMQYKEDSA-N	241.653	2.254	0	1	BEAF	
CCC(=O)NCCCc1cc(OC)ccc1F	1857542449	WJNYCYURUIBCPM-UHFFFAOYSA-N	239.290	2.293	0	1	BEAF	
CCN[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@]41C	169338593	PICQZWRBGKFMON-HBBMORSCSA-N	203.329	2.132	0	1	BEAF	
COc1cc(-c2c(C)noc2C)cc(C=O)c1O	169699623	JDRPRAISTKSUEP-UHFFFAOYSA-N	247.250	2.485	0	1	BEAF	
COc1ccc2[nH]cc(C3CCN(C)CC3)c2n1	7594	QKCLEYVZSSGGTD-UHFFFAOYSA-N	245.326	2.381	0	1	BEAF	
O=C(Oc1ccc(Cl)cc1)P(=O)(O)O	3653706	XPVUKGSFIHHHIT-UHFFFAOYSA-N	236.547	2.017	0	1	BEAF	
CN(C)CCCOc1ccc(-n2ccnc2)cc1	13588743	QEYKJWXDJGDHTK-UHFFFAOYSA-N	245.326	2.203	0	1	BEAF	
Cc1nc2c(-c3ccccc3)nnc(O)n2c1C	28014237	SIWWEAZSQYOHDY-UHFFFAOYSA-N	240.266	2.114	0	1	BEAF	
CCCc1nc(-c2ccnc(NCC)c2)n[nH]1	29393395	QSFSKULPDGCNRE-UHFFFAOYSA-N	231.303	2.251	0	1	BEAF	
COc1ccc(-c2cccc(O)c(=O)c2)cc1	96913636	ONWOFQLLGGJDEH-UHFFFAOYSA-N	228.247	2.428	0	1	BEAF	
COC(=O)c1c(C)cc(OC)c(Cl)c1O	197150667	GDSNBEBNVYYJIZ-UHFFFAOYSA-N	230.647	2.149	0	1	BEAF	
Cc1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1	587246071	BUVKZJFZNWILAW-IUCAKERBSA-N	201.273	2.076	0	1	BEAF	
COc1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1	587966270	AUNPZFMMYKQGLJ-HZDAAVBUSA-N	244.250	2.226	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2c(Cl)cncc2[nH]1	587966943	FLQITNXDYUCUKE-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
CCN1CCC[C@H]1C(=O)Nc1ccccc1C	32251760	OJXQWBFZWRMVPX-ZDUSSCGKSA-N	232.327	2.418	0	1	BEAF	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1Nc1ccccc1	101689523	RDNRYVQMJNDQST-VXGBXAGGSA-N	244.294	2.189	0	1	BEAF	
Cc1nc(Cl)sc1C[S@](C)(=O)=NC#N	103215630	ILJHIIZTMCDWIS-AWEZNQCLSA-N	249.748	2.184	0	1	BEAF	
NC12C[C@H]3CC(O)(C[C@@H](C1)c1ccccc13)C2	169337071	BBCUJOBPUZINQX-MPLXBHQASA-N	229.323	2.274	0	1	BEAF	
Nc1ccccc1NC(=O)Nc1ccncc1	27982929	DALKAUHQDXBIJW-UHFFFAOYSA-N	228.255	2.308	0	1	BEAF	
Cc1c2c(cc3c1C(=O)[C@@H](O)OC3)CC(C)(C)C2	38525502	RNAVBXVJELHVEM-AWEZNQCLSA-N	246.306	2.151	0	1	BEAF	
Cc1nc2nc(O)nc(O)c2cc1CCC(C)C	587560460	BWXSRNRTBYCUHO-UHFFFAOYSA-N	247.298	2.333	0	1	BEAF	
Cc1csc(=N)n1Cc1ccccc1	101621697	KVIZBVXGJGXMOC-UHFFFAOYSA-N	204.298	2.386	0	3	BEAF	
Cc1nc2c(=O)n3c4c(cccc4c2o1)CCC3	1650165	ORWXUVUJOPUZFP-UHFFFAOYSA-N	240.262	2.397	0	1	BEAF	
Clc1cccc2c1C[C@]1(CC2)CNC=N1	11686441	MVQIBSHUWQBNGM-GFCCVEGCSA-N	220.703	2.199	0	1	BEAF	
CCCN(CCC)[C@@H]1CCc2c[nH]nc2C1	27553786	BEXFLNUPTHLMNQ-GFCCVEGCSA-N	221.348	2.389	0	1	BEAF	
C[C@@H]1OCC[C@@]12S[C@@H]1CCO[C@@]1(C)S2	31290671	LGPJANFPSFABDB-JXUBOQSCSA-N	232.370	2.477	0	1	BEAF	endogenous,in-man
CCCc1nc2c(C)cccc2c2nc(N)nn12	299837246	JSOGHEKVGQYDDS-UHFFFAOYSA-N	241.298	2.121	0	1	BEAF	
CC[C@H](O)c1nc2cc(C)cc(F)c2[nH]1	586900834	NNPXAFMSHBIJEG-VIFPVBQESA-N	208.236	2.454	0	1	BEAF	
CCCCNC(=O)c1cc(C)sc1N	1772617559	GXTQNWYSOAPAJN-UHFFFAOYSA-N	212.318	2.169	0	1	BEAF	
CCOc1cccc(COC(=O)c2cn[nH]c2)c1	1857547158	GWPQAACHPWZXDL-UHFFFAOYSA-N	246.266	2.165	0	1	BEAF	
COP(=O)(OC)[N@@]1C[C@H]1c1ccccc1	1857742187	SBSQBYQBFWTYSX-QWRGUYRKSA-N	227.200	2.444	0	1	BEAF	
CCC(=O)n1c(=O)oc2ccc(Cl)cc21	187259	XGUXVRYGXOYDMV-UHFFFAOYSA-N	225.631	2.298	0	1	BEAF	
COc1ccc2c(c1)NC[C@@H]2CCN(C)C	27518986	LXNRROOOBKJXCF-JTQLQIEISA-N	220.316	2.156	0	1	BEAF	
O=c1c2c(nc3n1CCCCC3)CCCCC2	29333802	MFSBZLHBBAEJNK-UHFFFAOYSA-N	232.327	2.239	0	1	BEAF	
O[C@@H](c1ccccc1)[C@@H]1CC2CCN1CC2	29546330	PWPTXBISWPQFLV-KBPBESRZSA-N	217.312	2.204	0	1	BEAF	
CC(=O)CC[C@@H]1C(=O)[C@H](C(C)(C)O)CC[C@H]1C	34553625	GQKQHNINKXEAMZ-ADEWGFFLSA-N	240.343	2.358	0	1	BEAF	
CCN(CC)C(=O)c1nc(-c2ccccc2)no1	72116790	ADKYSSXYDVPWKE-UHFFFAOYSA-N	245.282	2.219	0	1	BEAF	
O=C(O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1cccs1	141654165	SXFJUXCAFHNCHT-LOKLDPHHSA-N	237.324	2.057	0	1	BEAF	
O=C(O)[C@@H](O)c1ccc(Cc2ccccc2)s1	146503602	HDYGDUPFIWLRJZ-LBPRGKRZSA-N	248.303	2.457	0	1	BEAF	
N=c1ccc(Cc2nc3ccc(F)cc3[nH]2)c[nH]1	587254798	OYXOTBAPZUSKOJ-UHFFFAOYSA-N	242.257	2.100	0	1	BEAF	
C[C@H]1CCCc2c(-c3cccnc3)nc(=N)[nH]c21	1857589609	RFSYUGSMHROAIA-VIFPVBQESA-N	240.310	2.391	0	1	BEAF	
O=[S@]1c2ccccc2[C@@H](O)N1c1ccccc1	4668716	NKAXOLGXBLOXHT-CXAGYDPISA-N	245.303	2.220	0	1	BEAF	
CCc1cn(CCCN)nc1-c1ccccc1	26576055	MLXLQTSSGQTXGP-UHFFFAOYSA-N	229.327	2.461	0	1	BEAF	
CC[C@H](C)C(=O)Cc1oc(=O)c(C)c(O)c1C	2356807750	YBSNCEVZJZFCEY-ZETCQYMHSA-N	238.283	2.120	0	1	BEAF	
Cc1cc2c(c(C)c1CCO)C[C@@H](C)C2=O	85948158	UORSONJRKOCCPB-SECBINFHSA-N	218.296	2.213	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@@]12c1ccccc1	195030524	OPWWFTVBORMGFH-PBEASOQCSA-N	237.346	2.413	0	1	BEAF	
CC(=O)NCC[C@@H]1CCc2ccc3ncoc3c21	96174394	UIXNWQVVFDFZFS-NSHDSACASA-N	244.294	2.384	0	1	BEAF	
O=C(O)c1cccc2nc(C3=COCC3)[nH]c12	586912592	ITBRPLQIHYPNSV-UHFFFAOYSA-N	230.223	2.022	0	1	BEAF	
CC(=O)N1CCN=C1SCc1ccccc1	5005471	YQDUEZLTIQERIR-UHFFFAOYSA-N	234.324	2.138	0	3	BEAF	
CN[C@H](COc1cccnc1)Cc1ccccc1	13819695	HDQQPTXHLATWDT-AWEZNQCLSA-N	242.322	2.291	0	1	BEAF	
COc1cc2c(CCN(C)C)c[nH]c2cc1F	13835552	OYPGINCEFFIAET-UHFFFAOYSA-N	236.290	2.420	0	1	BEAF	
CNC(=O)c1cc2oc3ccccc3c2n1C	5149883	GXAJNJCIYHDFPT-UHFFFAOYSA-N	228.251	2.284	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@H]1N2C	13555438	ODWJKBSYGHJPOP-RFQIPJPRSA-N	245.322	2.036	0	1	BEAF	
CCc1cccc2nc(N3CCN(C)CC3)oc12	28713676	PHEIJRPQMMXNPR-UHFFFAOYSA-N	245.326	2.142	0	1	BEAF	
CCCCC/C=C(\C(=O)O)[C@@H](C)C(=O)OC	212234197	VLKIBLGHVSBSQN-URLRMUCDSA-N	228.288	2.387	0	1	BEAF	
CC(C)c1nccnc1[C@@H]1CN2CC[C@H]1C2	253663238	GIAVJPVIVDWZEO-WDEREUQCSA-N	217.316	2.019	0	1	BEAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1	587235110	LCVMAYYJYTXCGH-VHSXEESVSA-N	243.310	2.029	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2cnncc2[nH]1	587967704	QZWWSIVRNHHRAJ-RKDXNWHRSA-N	214.272	2.423	0	1	BEAF	
CC(C)(C)c1ccc(OC[C@H](N)N=O)cc1	957756656	GCAPHQSSPDDUKR-LLVKDONJSA-N	222.288	2.414	0	1	BEAF	
C[C@@H]1C(=O)O[C@H](c2ccc3c(c2)OCO3)[C@H]1C	1772607088	JYHURUUEYIBYEH-UBJUHAIHSA-N	234.251	2.285	0	1	BEAF	
CC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C=C12	2356328086	OHGVSCLRXBJPHP-HNNXBMFYSA-N	244.290	2.402	0	1	BEAF	
O=C(O[C@@H]1CC2CCN1CC2)c1ccccc1	31425227	WOICZUZBFJVANR-CYBMUJFWSA-N	231.295	2.285	0	3	BEAF	in-vitro
COC(=O)c1ccc2c(C(=O)O)ccccc1-2	13375321	NKQJRPOPJCWLRG-UHFFFAOYSA-N	230.219	2.276	0	1	BEAF	biogenic
CSc1ncccc1OC[C@@H]1CCCN1C	26572427	PBUMHKJXSWFZEG-JTQLQIEISA-N	238.356	2.277	0	1	BEAF	
COc1cc2c3c(ccnc3c1OC)NCC2	38953403	JGWLCFPRHLKVFH-UHFFFAOYSA-N	230.267	2.220	0	1	BEAF	
CC1(C)COC2(C)OCC(C)(C)CN2C1	64624582	HXCGBGUJRISVDD-UHFFFAOYSA-N	213.321	2.075	0	1	BEAF	in-vitro
CNC(=O)Oc1ccccc1OCC(C)C	84653804	IAVLFARLIMLACG-UHFFFAOYSA-N	223.272	2.440	0	1	BEAF	
Nc1nc(O)c(Cc2ccccc2)s1	169725012	GJFNKRGHFMYQKL-UHFFFAOYSA-N	206.270	2.022	0	1	BEAF	
O=C1c2occc2-c2nccc3ccnc1c23	211034855	OZYPIVQAXDVTGK-UHFFFAOYSA-N	222.203	2.434	0	1	BEAF	
OC[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587216020	QMAIVYULZQTJSS-SNVBAGLBSA-N	239.318	2.431	0	1	BEAF	
Cc1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2n1	587962415	IVDBVIKMZPLVPB-ZJUUUORDSA-N	243.310	2.424	0	1	BEAF	
CC(C)NC[C@@H]1COCc2nc3ccccc3n21	2356299180	APZSAUXUGKUQHU-LLVKDONJSA-N	245.326	2.106	0	1	BEAF	
CSCc1cc(C(=O)NC2CC2)c(N)s1	103120198	NRHOFMYYZWAFRZ-UHFFFAOYSA-N	242.369	2.086	0	3	BEAF	
CCCCn1nc2oc(=O)cc(C)c2c1C	27623658	KWHVZYHBDXHTFN-UHFFFAOYSA-N	220.272	2.406	0	1	BEAF	
CCN1CCO[C@@H]2c3ccc(OC)cc3CC[C@H]21	29391074	PUTLVTHMLVOISS-HUUCEWRRSA-N	247.338	2.403	0	1	BEAF	
CC(=O)[C@@H]1C[C@@H]2CCC[C@H](C)[C@@]2(C)[C@H]1O	2356463267	VRCVCMMWHFGTOL-DUIQVVMOSA-N	210.317	2.399	0	1	BEAF	
COc1cccc(C(=O)O)c1[C@H]1CCCN1C	34417006	KSDSOLUELYYOMM-SNVBAGLBSA-N	235.283	2.160	0	1	BEAF	
COc1ccc2c3occc(=O)c3n(C)c2c1	40421235	MHWZBYSZMPRYHU-UHFFFAOYSA-N	229.235	2.293	0	1	BEAF	
Cc1cc(Cl)ccc1OC[C@@H](N)N=O	957597977	PKPOLYSISPAHEL-VIFPVBQESA-N	214.652	2.078	0	1	BEAF	
Cc1n[nH]cc1-c1ccc2ncnc(O)c2c1	1857650771	XIVYDBUYNJTQQP-UHFFFAOYSA-N	226.239	2.034	0	1	BEAF	
C[C@H]1CC[C@]2(C)C(=CCC[C@H]2O)C=C1CO	1857755520	RTZDELUQIBPNTR-ZLKJLUDKSA-N	222.328	2.422	0	1	BEAF	
O=C1c2cccc(O)c2C[C@@H]1Cc1ccncc1	13736298	BACTUNZVDVACML-NSHDSACASA-N	239.274	2.385	0	1	BEAF	
Cc1ccccc1[C@H](C)OC1=NCCN1	45254599	NGYGSYPEYBVPQK-JTQLQIEISA-N	204.273	2.032	0	1	BEAF	
c1cc(-c2ccc(Cn3ccnc3)cn2)ccn1	84618074	MBAVDMJPGMKVTG-UHFFFAOYSA-N	236.278	2.388	0	1	BEAF	
CC(C)c1cc(=O)oc2c(C=O)c(O)ccc12	199598938	DUNKAUOQDAHGTH-UHFFFAOYSA-N	232.235	2.435	0	1	BEAF	
CCc1ccccc1-n1c(C=O)ccc1CO	238763214	NXBYHWZSEYKZKZ-UHFFFAOYSA-N	229.279	2.345	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2cnncc2[nH]1	586911927	NAJUSOAKHIBHRF-LDYMZIIASA-N	232.287	2.026	0	1	BEAF	
COc1ccc(N)cc1-c1cc(C(=O)O)ccn1	653720445	GWUDJBKKAIIHDO-UHFFFAOYSA-N	244.250	2.038	0	1	BEAF	
CC[C@@H]1[C@H](C)[N@@]1S(=O)(=O)c1ccc(C)cc1	2356317015	KEVHUWHHXNIWFD-CYZMBNFOSA-N	239.340	2.166	0	1	BEAF	
CC(=CC(=O)O)CC(C)=C[C@H](C)C(=O)O	2356349189	WLVNOJMYBIEIPJ-VIFPVBQESA-N	212.245	2.074	0	1	BEAF	
C1CN[C@@H]2[C@@H](C1)C[C@H]1C[C@H]2CN2CCCC[C@@H]12	2356474389	PCTYDEAPIWWHMV-YYFQZIEXSA-N	234.387	2.249	0	1	BEAF	
COC(=O)C=Cc1ncn(C)c1CC=C(C)C	2356696157	LLJZWVUHEIKSRC-UHFFFAOYSA-N	234.299	2.115	0	1	BEAF	
O[C@H]1CC[C@@H]2CCc3ncccc3[C@@H]2C1	26272684	IBCCJGHDALNDQW-JFGNBEQYSA-N	203.285	2.272	0	1	BEAF	
C[C@H]1[C@H]2C=CC=C[C@@H](O2)[C@H]1C=C1C=CC(=O)O1	2356665205	YCZBPXQBANGRGF-GWNIPJSYSA-N	230.263	2.129	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@@H](C(C)C)[C@H]2O	13305415	PGKKUWCFPBWXKF-STQMWFEESA-N	236.267	2.045	0	1	BEAF	biogenic
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)c(C)cc2[nH]1	587234503	GNXBZIMQIQDKHS-NXEZZACHSA-N	243.310	2.029	0	1	BEAF	
Cc1ccnc2[nH]c([C@@H](N)c3ccsc3)nc12	587027846	SUBUUPJNLWDGMU-VIFPVBQESA-N	244.323	2.376	0	1	BEAF	
N[C@@H](Cc1nc(-c2ccc(O)cc2)cs1)N=O	958043828	IONFXHWPZNRBFZ-SNVBAGLBSA-N	249.295	2.109	0	1	BEAF	
COc1cccc(-c2cccc(NC(=N)N)n2)c1	1857633954	VVBZQTSWYQZDDE-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
BrC1=CC=C2NC=CC3=CC=N[C@H]1[C@@H]32	31829649	BRKQTXFMIRVPGN-WDEREUQCSA-N	249.111	2.275	0	1	BEAF	
C[C@H](O)Cc1nc2c(Cl)cnc(Cl)c2[nH]1	586890693	LVESNZKEUYRAAD-BYPYZUCNSA-N	246.097	2.188	0	1	BEAF	
CCCc1c(O)ccc2c1O[C@@H](C(C)=O)CC2=O	587489186	NHQVVJPLPSCXTH-CYBMUJFWSA-N	248.278	2.268	0	1	BEAF	
CC(=O)OC[C@@H](OC(C)=O)c1ccc(C)s1	2356782336	DTHPJWPRPJTZOC-SNVBAGLBSA-N	242.296	2.224	0	1	BEAF	
Clc1ccc(CNC2=NCCO2)cc1Cl	13858510	NBHAFVQMZKLBRQ-UHFFFAOYSA-N	245.109	2.469	0	1	BEAF	
Cc1cccc(NC(=O)c2nc(C)ccc2O)n1	28137299	DQPDVUHMHZDBEK-UHFFFAOYSA-N	243.266	2.051	0	1	BEAF	
C[C@@H](N)Cc1ccc(SCCN(C)C)cc1	49019854	TWZJMUNEYGGMHD-LLVKDONJSA-N	238.400	2.230	0	1	BEAF	
CC(=O)[C@H]1C[C@H]2[C@@H](C)C[C@]1(O)CC2(C)C	238756760	QUZLUUCOEMSKNH-MGAJZRQESA-N	210.317	2.399	0	1	BEAF	
C[C@@H]1OCOC[C@H]1[C@H](c1ccccc1)N(C)C	299848329	CQWTUNAZBLBSGV-YUTCNCBUSA-N	235.327	2.298	0	1	BEAF	
COc1cc(OC)c2[nH]c([C@@H](N)C(C)C)nc2c1	587259576	WDBJCTRDBRWMBD-NSHDSACASA-N	249.314	2.236	0	1	BEAF	
Cc1cc2c(O)nc(O)nc2nc1C1CCCC1	587560863	ASBRSJXBZIWPST-UHFFFAOYSA-N	245.282	2.402	0	1	BEAF	
O=C1C[C@@H](Oc2cccc3c2[C@H]2CC[C@H]3C2)N1	2356432424	AEPWKEURFLKLEM-MWODSPESSA-N	229.279	2.276	0	1	BEAF	
CC(=O)[C@@H](C)CCO[C@@]1(C)OCC[C@@H]1C	1662595	OQTJPVDUVXPFKJ-NHCYSSNCSA-N	214.305	2.391	0	1	BEAF	
CC(C)C(=O)[C@H](O)Cc1c[nH]c2ccccc12	14455626	AWOMKVFSCPBMJX-CYBMUJFWSA-N	231.295	2.296	0	1	BEAF	
Cn1cc(-c2ccccc2F)c2c(N)ncnc21	473085225	VYFPJBMDJXGCRB-UHFFFAOYSA-N	242.257	2.357	0	1	BEAF	
C[C@H]1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1	653719122	WBCONKPHYUGGFA-KWINOFQJSA-N	230.263	2.340	0	1	BEAF	
CC(C)C(=O)OC[C@]1(C)[C@H]2CC[C@@]1(C)[C@@H](O)C2	2356424614	XSAOBDHHWVZYKS-AUZPSNTRSA-N	240.343	2.373	0	1	BEAF	
C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@H]1CC[C@@H]1[C@@](O)(C3)C2	2356769928	QZZDEMFYZNIFCD-NGOQWVGTSA-N	234.339	2.111	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@H]1[C@H](O)C2	2356770177	ZGSOLQXLLYUJKG-CKIKVBCHSA-N	210.317	2.089	0	1	BEAF	
C=C1C=C[CH-][C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	2356811111	BEFZDMYZJBMDRE-VGWMRTNUSA-N	243.374	2.449	0	1	BEAF	
CC(=O)n1nc(C)c2c1CC(C)(C)CC2=O	197521	SCMJXYGEGGJBTD-UHFFFAOYSA-N	220.272	2.007	0	1	BEAF	
Cc1c2c(cc[n+]1C)c1ccccc1n2C	6069132	PTTHPPCERWUFON-UHFFFAOYSA-N	211.288	2.464	0	1	BEAF	
CN1C[C@@H]2Oc3cc(O)ccc3[C@@]23CCC[C@@H]1C3	27862852	QDIFHGMUGAIVEJ-ONERCXAPSA-N	245.322	2.279	0	1	BEAF	
Oc1c2nc3ccccc3c-2nc2n1CCS2	101653042	OPFJUIZMQIXZSP-UHFFFAOYSA-N	243.291	2.347	0	1	BEAF	
CCC1=NNC(=O)[C@H]1SCc1ccccc1	101879890	SPSGQHQMQLSASC-NSHDSACASA-N	234.324	2.184	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@H]3CCOC3)nc12	586913062	ZQTQBJAVIQNECO-ZETCQYMHSA-N	237.690	2.424	0	1	BEAF	
N[C@@H](c1nc2cncc(Cl)c2[nH]1)C1CC1	587256103	YJIHQFONMKYTST-MRVPVSSYSA-N	222.679	2.021	0	1	BEAF	
CC(C)(C)CCc1ccc2c(O)nc(O)nc2n1	587560394	BCTAGOVWUXUEAE-UHFFFAOYSA-N	247.298	2.415	0	1	BEAF	
O=C1NC(=O)c2ccccc2C1=Cc1ccccc1	2356733141	ZPLIHFGNPOPRRQ-UHFFFAOYSA-N	249.269	2.497	0	1	BEAF	
Nc1ncc(-c2ccccc2)n1C[C@H]1CCCO1	819023	NPNLOCUVZQPZPT-GFCCVEGCSA-N	243.310	2.311	0	3	BEAF	
CN1CC[C@@](O)(c2ccccc2)[C@@H]2CCC[C@@H]21	4007209	KBAOXKUYIGCMEM-QLFBSQMISA-N	231.339	2.378	0	1	BEAF	
O=Cc1c2ccoc2c(O)c2oc(=O)ccc12	15217465	JZLIADGKTKXZFY-UHFFFAOYSA-N	230.175	2.057	0	1	BEAF	biogenic,in-vitro
CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c(O)cccc13	40845167	CFTBJOBXKMLPAY-ZBINZKHDSA-N	245.322	2.279	0	1	BEAF	
O=C(O)c1[nH]nc2c1CC[C@H](c1ccccc1)C2	42966364	VFTITOZEJBYJRC-JTQLQIEISA-N	242.278	2.380	0	1	BEAF	
COC(=O)CCC[C@H](CC(=O)OC)C(C)C	238773276	DKMLRGPNHSVESG-SNVBAGLBSA-N	230.304	2.165	0	1	BEAF	
C/C=C/[C@H]1Cc2cc(C(C)=O)c(O)cc2O1	238787466	BUMHLZPAQKNDBJ-FSIBCCDJSA-N	218.252	2.474	0	1	BEAF	
Cc1nccc2[nH]c(CCOCC3CC3)nc12	587783626	XPGRIBKOWMALAE-UHFFFAOYSA-N	231.299	2.235	0	1	BEAF	
CNC(=S)n1nc2cc1Oc1ccc(F)cc1-2	587876498	POWJRLFQTCRLDC-UHFFFAOYSA-N	249.270	2.147	0	1	BEAF	
N=C(N)c1ccc2nc(C=C3CCC3)[nH]c2c1	587964505	AFQGFADVYFEGFE-UHFFFAOYSA-N	226.283	2.414	0	1	BEAF	
CC(=CC(=O)O)C=C(C)C[C@H](C)C(=O)O	2356349041	QEOAMNGZTSERJN-VIFPVBQESA-N	212.245	2.074	0	1	BEAF	
CC(C)[C@@]1(O)c2ccc(O)cc2[C@H](C)C[C@H]1O	2356801405	QOORYKOAWRSQGV-OWYVNGRQSA-N	236.311	2.104	0	1	BEAF	
CC=CC=CC=CC[C@@H](O)C(=O)NCC(C)C	2356344916	SFRIOJVNOMLULC-CYBMUJFWSA-N	237.343	2.198	0	1	BEAF	
CCC[C@H]1C/C=C/[C@@H](O)CCCC(=O)O1	4097631	SQAZDQDTNRHIGZ-MFFLNWJUSA-N	212.289	2.189	0	1	BEAF	in-vitro
C=Cc1c(-c2ccccc2)nn(C)c(=O)c1NC	28655261	GVEKPQBGDQHIQM-UHFFFAOYSA-N	241.294	2.132	0	1	BEAF	
CN(C)[C@H]1CCc2c(ccc(O)c2Cl)C1	29391758	DDRHTXMOEMBUSJ-VIFPVBQESA-N	225.719	2.465	0	1	BEAF	
Oc1nc2cc3nc(CC4CC4)[nH]c3cc2[nH]1	587963981	XFKDCZHUXIDURI-UHFFFAOYSA-N	228.255	2.097	0	1	BEAF	
CC1=Cc2nc3nc(O)nc(O)c3cc2[C@H](C)C1	587561370	HBERPTZBVBLJKW-SSDOTTSWSA-N	243.266	2.347	0	1	BEAF	
CN(C)c1ccc(-c2nc3ncccc3[nH]2)nc1	587195587	XPAYVJDJYNVVBY-UHFFFAOYSA-N	239.282	2.086	0	1	BEAF	
C[C@@H]1Cc2nc3cccc4c3c(c2C[C@@H]1O)CC4	587215282	FDOIMPUQOHCYFL-PSLIRLAXSA-N	239.318	2.429	0	1	BEAF	
C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C=C12	14452313	QBLRXHAPLQNELR-ZDBHGNHJSA-N	248.322	2.357	0	1	BEAF	
CSc1n[nH]c2c3ccccc3nc-2n1	104090133	CXQNCFPYELCXBI-UHFFFAOYSA-N	216.269	2.180	0	1	BEAF	
C[C@H](O)CCCC=CC[C@H]1OC(=O)C[C@@H]1C	2356776475	SZYCBJGUAAOPDY-SDDRHHMPSA-N	226.316	2.435	0	1	BEAF	
BrC1=CC=C2NC=CC3=CC=N[C@H]1[C@H]32	31829647	BRKQTXFMIRVPGN-GHMZBOCLSA-N	249.111	2.275	0	1	BEAF	
CC1=C2C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1	238746464	LKLXPSFQDGBFPS-WVFFKWQOSA-N	248.322	2.211	0	1	BEAF	
Cc1cncc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c12	587962072	HVGNSBUDSHCRDI-NXEZZACHSA-N	243.310	2.424	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cncc(Cl)c2[nH]1	586889411	NOFBJMQKZUYBJT-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21	13492217	IHKBTMWREIJCDJ-ZDUSSCGKSA-N	248.326	2.344	0	1	BEAF	
Cc1nc2[nH]c(=O)sc2cc1-c1ccncc1	18359	BYJYDMGTROTBTQ-UHFFFAOYSA-N	243.291	2.355	0	1	BEAF	
COC(=O)c1cnn2c1ccc1ccccc12	1653335	PBZMMNVEJQEPNQ-UHFFFAOYSA-N	226.235	2.274	0	1	BEAF	
CN1Cc2ccccc2[C@@H]2Cc3n[nH]cc3C[C@H]21	13556865	NLOUPIMTFXNZQW-DZGCQCFKSA-N	239.322	2.106	0	1	BEAF	
O=c1c2cccnc2sn1-c1cccc(O)c1	13738534	IZWYAECJIVYUJP-UHFFFAOYSA-N	244.275	2.153	0	1	BEAF	
CC[C@H](CO)NCCOc1cccc(C)c1C	142850175	XBNPFLLOKISGPP-CYBMUJFWSA-N	237.343	2.043	0	1	BEAF	
COc1ccc2c(c1)C1=C(C)C(=O)O[C@@H]1CC2	169328330	SPLHNTWWYINMMJ-GFCCVEGCSA-N	230.263	2.340	0	1	BEAF	
CCCCNc1cc(N2CCN(C)CC2)ccn1	299857445	CXDOPVWHKMAKIX-UHFFFAOYSA-N	248.374	2.045	0	1	BEAF	
CCOCc1ccc(-c2nc3ncc[nH]c-3n2)o1	586902170	BSRKESYIROKVQX-UHFFFAOYSA-N	244.254	2.101	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cnc(Cl)[nH]c-2n1	587257790	NAJBMCHFZVBGHS-ZCFIWIBFSA-N	239.710	2.004	0	1	BEAF	
c1ccc2c(c1)CC[C@@H]1CCNCCCN21	1772604475	HVGLAIHDNYRABY-CYBMUJFWSA-N	216.328	2.191	0	1	BEAF	
CCCc1cccc2c1CC[C@H]1CNCCN21	1772611166	GJVPUHJMJVJTOE-ZDUSSCGKSA-N	230.355	2.364	0	1	BEAF	
CC(C)C[C@@](N)(Cc1ccccc1)C(=O)O	1857650911	OKBUZPNBRSWPNC-CYBMUJFWSA-N	221.300	2.057	0	1	BEAF	
O=C1N[C@H]([C@H]2C[C@@H]3C=C[C@H]2C3)Nc2ccccc21	3096532	QCOTXMWPMGAYKY-IUCKATPISA-N	240.306	2.380	0	1	BEAF	
CC[C@]1(c2ccc(N)cc2)CCC(=O)CC1=O	102414715	YEOKEVKRCVAXDK-CQSZACIVSA-N	231.295	2.239	0	1	BEAF	
CSC[C@H]1C[C@@H](c2cccnc2)N(C)C1	27108162	KLQAICYAUFMIGR-JQWIXIFHSA-N	222.357	2.437	0	1	BEAF	
C[C@@]1(COc2ccc(Cl)nc2)C=CCN1	28336875	XIPDYZWWVMEBIL-NSHDSACASA-N	224.691	2.032	0	1	BEAF	
C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]2[C@@]2(C)C(=O)CC[C@H]12	2356535163	ZQFYXTQTVLEACQ-FDACTJFASA-N	236.311	2.333	0	1	BEAF	
CC1=C[C](N2CCNCC2)c2cc(C)ccc2N1	2356816852	ADQCMMXOYCZXIL-UHFFFAOYSA-N	242.346	2.110	0	1	BEAF	
CO[C@H]1C(=O)N(SC)[C@H]1c1ccc(F)cc1	38765058	VDSJEFLBNNPMCD-VHSXEESVSA-N	241.287	2.002	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cccc(C(=O)O)c2[nH]1	586890515	QGZIHYIURIMFBZ-ZDUSSCGKSA-N	248.282	2.125	0	1	BEAF	
COc1cc2c(cc1OC)[C@H]1[C@@H](C)CN1CC2	34165434	FBPWPRWXWNUENF-LKFCYVNXSA-N	233.311	2.253	0	1	BEAF	
O=C1C(O)=C(c2cccs2)[C@@H]2CCCCN12	1857768605	ZJISVWJMLOZTBJ-QMMMGPOBSA-N	235.308	2.412	0	1	BEAF	
CCCN(C)C(=O)Oc1cccc2c1[C@H](N)CC2	13492224	FOCOMSHDIFMBFE-LLVKDONJSA-N	248.326	2.473	0	1	BEAF	
CCCN1CCO[C@H](c2ccccc2O)C1	26820404	SHHFMDBWFMMIMI-ZDUSSCGKSA-N	221.300	2.176	0	1	BEAF	
CCC(C)(C)NC(=O)OCCCc1c[nH]cn1	13801334	GSJRSAPARWTGAZ-UHFFFAOYSA-N	239.319	2.257	0	1	BEAF	
CC[C@@H]1CNC(=O)c2cc(-c3ccncc3)[nH]c21	13979524	LAIAKGZOZZSYAE-SECBINFHSA-N	241.294	2.314	0	1	BEAF	
c1ccc(-n2nc3ccc4c[nH]nc4c3n2)cc1	17838240	ZJLOSMWJMHUMIV-UHFFFAOYSA-N	235.250	2.297	0	1	BEAF	
CCCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CO	27742022	JHZWCHHCPPHTLZ-CHWSQXEVSA-N	249.354	2.086	0	1	BEAF	
COc1cc2c(cc1C)N=C[C@@H]1CCCN1C2=O	29125977	OYVVDUJVJGYPAF-JTQLQIEISA-N	244.294	2.324	0	1	BEAF	
O=C1C2=Nc3ccncc3CN2c2ccccc21	95603995	SGJMKUQVUWFKON-UHFFFAOYSA-N	235.246	2.328	0	1	BEAF	
CC(C)(C)Nc1ccc([C@H](N)N=O)nc1	957671169	FZAMQSZJHJJGJZ-SECBINFHSA-N	208.265	2.016	0	1	BEAF	
CC=CC=CC=C[C@@H]1C[C@H](O)C[C@@H](O)[C@@H]1C	2356716873	AOFKGHCPEZTWMZ-YIYPIFLZSA-N	222.328	2.443	0	1	BEAF	
CC(=C[C@@H](C)O)c1oc(=O)c(C)cc1C	2356832883	JWYRKDVOXRFLOX-SNVBAGLBSA-N	208.257	2.041	0	1	BEAF	
O=C1N/C(=C\C2CC2)C(O)=C1c1ccccc1	1541994	KHVGGZXKDMOBFO-FLIBITNWSA-N	227.263	2.379	0	1	BEAF	
COc1cccc2c1C[C@@H](NC(=O)C(C)C)CC2	13833091	HZTOTRYTWHWECE-LBPRGKRZSA-N	247.338	2.325	0	1	BEAF	
Cc1nc(C)n2nc(-c3ccccc3)cc2n1	26505822	KLTGICMLKIWXMJ-UHFFFAOYSA-N	224.267	2.408	0	1	BEAF	
Cc1ccc(-c2nc3cnccn3c2O)cc1	27729975	WWSUPJUCVCBHQG-UHFFFAOYSA-N	225.251	2.410	0	1	BEAF	
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccccc1)N2	28019352	JEZUFWYDKGYUCS-YIYPIFLZSA-N	245.322	2.084	0	1	BEAF	
O=C(Nc1ccccn1)c1nccc2cc[nH]c12	95573105	YTASVSOTTOCTAW-UHFFFAOYSA-N	238.250	2.210	0	1	BEAF	
C[C@H](C[C@H]1COC(N)=N1)c1ccccc1F	149326153	YEYSDVHCWXEBRI-BDAKNGLRSA-N	222.263	2.033	0	1	BEAF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CC(=O)O)C2	150278043	HGHBHQVHVZOHIY-VYUIOLGVSA-N	240.299	2.219	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CC(F)C1)O2	587386394	JNUHXVXBRJRFSD-UHFFFAOYSA-N	235.258	2.413	0	1	BEAF	
CC(C)[C@H]1CCc2cc3c(O)nc(O)nc3nc21	587561853	MNCMCKLIPKNGPB-MRVPVSSYSA-N	245.282	2.122	0	1	BEAF	
C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]2[C@@]2(C)C(=O)CC[C@@H]12	2356535161	ZQFYXTQTVLEACQ-ABPHAOMWSA-N	236.311	2.333	0	1	BEAF	
O=C1c2ccccc2S(=O)N1c1ccccc1	26736116	QOMHFTHJJLXALW-UHFFFAOYSA-N	243.287	2.370	0	1	BEAF	
COc1cc(C(=O)C[C@@H]2CCCCN2)ccc1O	2036292	YGESMQWDYGHJFP-NSHDSACASA-N	249.310	2.116	0	1	BEAF	biogenic
C/C=C\[C@H]1Cc2cc(C(C)=O)cc(O)c2O1	238785194	FOPGKSTYILHGIZ-BYCRGOAPSA-N	218.252	2.474	0	1	BEAF	
Clc1ccc2nc(C3=COCC3)[nH]c2n1	586913104	MQIUTGKMWRONPM-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
CCOCc1ccc(-c2nc3ncncc3[nH]2)o1	586903578	RBWAUWYZVOFXSJ-UHFFFAOYSA-N	244.254	2.149	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc[nH]c(=N)c2[nH]1	587969816	AGXJKAGBPQKZDH-RKDXNWHRSA-N	228.299	2.440	0	1	BEAF	
C[Si](C)(c1ccccc1)C1CC(=O)CC(=O)C1	195462706	AMACUKQNHLZFPY-UHFFFAOYSA-N	246.382	2.294	0	1	BEAF	
Cc1[nH]nc2cnc(-c3cncc(F)c3)cc12	205251145	MQOZEFDCRUSJTM-UHFFFAOYSA-N	228.230	2.467	0	1	BEAF	
CCN(CC)CCCN1C=CN(C)/C1=C\N=O	209139245	CEERGFPEUOIOHL-VAWYXSNFSA-N	238.335	2.002	0	1	BEAF	
C/C=C(\NC(=O)[C@H](CC)CCCC)C(=O)O	26021969	ILYMBAQVBJAPNQ-WPVMNKCKSA-N	227.304	2.307	0	1	BEAF	
C[C@@H](CCOC(=O)c1ccccc1)n1cncn1	43016779	PIHWYXBMKRYMEL-NSHDSACASA-N	245.282	2.086	0	1	BEAF	
COC(=O)C1=C(C)O[P@@](=O)(OC)CCC1	45349722	GYEHUGPUFOMJON-HNNXBMFYSA-N	234.188	2.083	0	1	BEAF	
CC(C)n1nccc1-c1ccnc(NC(N)=O)c1	144510883	DWGWUIMZPWHNNB-UHFFFAOYSA-N	245.286	2.017	0	1	BEAF	
C[C@@H]1CC[C@H]2[C@](C)(CO)C[C@]3(C)[C@@H](O)C=C[C@]123	238765416	ABIJNHHCJOSVIF-DBWOOVFOSA-N	236.355	2.358	0	1	BEAF	
COc1ccc(OC)c2c1CC[C@@H](N(C)C)C2	5965145	GNSMSAGJMPLOQA-SNVBAGLBSA-N	235.327	2.123	0	1	BEAF	
c1cnc2c(c1)[C@H](Cn1ccnc1)CCC2	13808182	JFGSPJCAHNGXLH-NSHDSACASA-N	213.284	2.398	0	1	BEAF	
Cc1ccc(Cn2nc3ccccc3c2O)cn1	13820720	NPBDQAWXTPYCTK-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
Oc1cc(O)cc(CCc2cc(O)cc(O)c2)c1	13833127	VIONWMVCBJBNIR-UHFFFAOYSA-N	246.262	2.294	0	1	BEAF	
Clc1ncc(C2=CCC[C@H]3CC[C@@H]2N3)cn1	26172272	AQYREZCQXRYHLC-ONGXEEELSA-N	235.718	2.428	0	1	BEAF	
C[C@]12CC[C@H](O)C[C@]1(CO)CC=C1CC[C@@H]12	27557570	CJVJWGNPRKZSDC-FQUUOJAGSA-N	222.328	2.256	0	1	BEAF	
CN(C)[C@@H]1CCc2c(ccc(O)c2Cl)C1	29391755	DDRHTXMOEMBUSJ-SECBINFHSA-N	225.719	2.465	0	1	BEAF	
CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1	36175676	KUAHCCGAHBFAKU-ZIAGYGMSSA-N	234.295	2.340	0	1	BEAF	in-vivo
COc1ccc2[nH]c3c(c2c1)C=CNC3	100705457	KGJNILQQXAVGEE-UHFFFAOYSA-N	200.241	2.250	0	1	BEAF	
C1=C(c2nc3cc4c(cc3[nH]2)OCO4)CCO1	586912108	DXSLVDAXTSJRQG-UHFFFAOYSA-N	230.223	2.053	0	1	BEAF	
Cc1nccc2[nH]c([C@@H](N)c3ccsc3)nc12	587027196	QLWFLYYYQHIHEL-JTQLQIEISA-N	244.323	2.376	0	1	BEAF	
CC1=CCC[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12	2356328643	YGAZFGCBVZLCRF-IUODEOHRSA-N	246.306	2.482	0	1	BEAF	
CC(C)[C@@H](C=C[C@H](C)O)CC[C@@H](C)O	2356523853	HMZLNIZXLROVRY-TUAOUCFPSA-N	200.322	2.357	0	1	BEAF	
CCC=CC[C@@H]1CC(=O)C[C@H]1CC(=O)O	2356540841	AUAYBDNKDWXWEX-ZJUUUORDSA-N	210.273	2.413	0	1	BEAF	
O=C1CC[C@@]23CCN[C@@H](Cc4ccccc42)[C@@H]3C1	2356655700	KQSNKJUQYTZKHT-HRCADAONSA-N	241.334	2.212	0	1	BEAF	
C[C@H]1C[C@@H](OC(=O)[C@@H](C)O)CC(C)(C)C1	140	SRJOJNGMYPRTOL-IVZWLZJFSA-N	214.305	2.125	0	1	BEAF	in-man
Clc1ncc(C2=CCC[C@@H]3CC[C@@H]2N3)cn1	100814334	AQYREZCQXRYHLC-KOLCDFICSA-N	235.718	2.428	0	1	BEAF	
O=C(O)C1=CN2CC3=C(CCCC3)N=C2C=C1	27867084	LZDHMSIKARWOLN-UHFFFAOYSA-N	230.267	2.067	0	1	BEAF	
c1ccc(-c2ccccc2N2CCNCC2)nc1	95555399	PNZUVNJWUDPWIO-UHFFFAOYSA-N	239.322	2.158	0	1	BEAF	
OCc1cccc(-c2nc3cccnc3[nH]2)c1	586894848	FQRCNBWRRHBNNS-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
Cc1cncc2nc(C[C@H](C)CCC(=O)O)[nH]c12	587963458	WYRKHLZGXBDLNC-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
Cc1noc(C(=O)NCc2ccco2)c1Cl	5007039	CVZFKEBKNWFHCW-UHFFFAOYSA-N	240.646	2.159	0	3	BEAF	
Nc1nc2c(N)cc(Cc3ccccc3)cc2[nH]1	13649849	SVBBXVFZIQXYEX-UHFFFAOYSA-N	238.294	2.318	0	1	BEAF	
CN(C)CCc1c[nH]c2c(F)ccc(O)c12	13835551	LPDHCZRVHHMQEB-UHFFFAOYSA-N	222.263	2.117	0	1	BEAF	
CC(C)CCSc1nncc2cncn12	29415067	MMPMEICPSTYPOK-UHFFFAOYSA-N	222.317	2.263	0	1	BEAF	
C[C@H](O)Cc1nc2ccc3ncccc3c2[nH]1	586891160	NHAPJHPMUKFPOX-QMMMGPOBSA-N	227.267	2.034	0	1	BEAF	
C[C@H](O)c1ncc(-c2nc3cnccc3[nH]2)s1	587022614	RXCYJEXWHXAZNU-LURJTMIESA-N	246.295	2.135	0	1	BEAF	
C[C@H](Cc1nc2ccc(F)c(F)c2[nH]1)N(C)C	587189350	BNMMXPRZLUGGPP-SSDOTTSWSA-N	239.269	2.334	0	1	BEAF	
C[C@H](Cc1nc2cc(Cl)cnc2[nH]1)N(C)C	587191577	MNCNVSURYPFCKJ-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
CCCC/C=C/c1nc2c(O)ncnc2[nH]1	587964664	AVPOPRNWPDEZGL-AATRIKPKSA-N	218.260	2.262	0	1	BEAF	
CN1CCc2cn(C)nc2[C@@]1(C1CCC1)C1CC1	963953678	CEGYGHJAEWIQPY-OAHLLOKOSA-N	245.370	2.313	0	1	BEAF	
c1ccc(O[C@@H]2COCCN(C3CCC3)C2)cc1	2356287849	QSDWUWOYZQJXKC-HNNXBMFYSA-N	247.338	2.319	0	1	BEAF	
CNC[C@@H](O)c1ccc(O)c2c1CCC(C)(C)C2	2356374349	UELFMHLAWYFLDV-CQSZACIVSA-N	249.354	2.160	0	1	BEAF	
CC(=O)O[C@@H](C)[C@@H](C)c1cc(O)cc(O)c1C	2356815521	CSNYQJREWSYZSM-APPZFPTMSA-N	238.283	2.461	0	1	BEAF	
C[C@@H](C(=O)OC1CCN(C)CC1)c1ccccc1	34522653	ZAQKVIMGLOTXQD-GFCCVEGCSA-N	247.338	2.428	0	1	BEAF	
COC(=O)c1cc(O)c(C(C)C)c(O)c1OC	238784038	YIMWXJSLPREWBL-UHFFFAOYSA-N	240.255	2.016	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@H]1NCCC[C@H]1C2	299829328	JFXHPCAKMLEPSV-SDBXPKJASA-N	217.268	2.012	0	1	BEAF	
Oc1nccc2nc(C=C3CCC3)[nH]c12	587964907	JBXPXXUZMHSSMC-UHFFFAOYSA-N	201.229	2.231	0	1	BEAF	
Nc1ccc2ncc(-c3cccnc3)nc2c1	1857572087	SQISRESUAFSKQZ-UHFFFAOYSA-N	222.251	2.274	0	1	BEAF	
Oc1ccc(-n2cc3cc(O)ccc3n2)cc1	13609455	FCTAFENSPQXGQB-UHFFFAOYSA-N	226.235	2.437	0	1	BEAF	
Cc1nn(-c2ccccc2)cc1CN=O	169690528	UGFLIVPVMDGJOU-UHFFFAOYSA-N	201.229	2.447	0	1	BEAF	
CN(C)CCc1c[nH]c2ccc3c(c12)OCO3	28771334	ZMKRWFZFMOKVCP-UHFFFAOYSA-N	232.283	2.001	0	1	BEAF	
Nc1ncc([C@@H]2C[C@H]2c2ccccc2)cn1	58655485	DQGMJEZOJRTDBE-RYUDHWBXSA-N	211.268	2.330	0	1	BEAF	
c1ccc2c(c1)CC[C@H]1[C@H]2N=C2SCCN21	28768115	JKOXYKRKFOMZGF-RYUDHWBXSA-N	230.336	2.461	0	1	BEAF	
CN1CCC(c2nc(N)nc3ccccc23)CC1	28759904	ONXVYKATRKRLIJ-UHFFFAOYSA-N	242.326	2.021	0	1	BEAF	
c1ccc(C2=NO[C@]3(C2)CN2CCC3CC2)cc1	73167909	OMWHTBCRWFRNTK-OAHLLOKOSA-N	242.322	2.275	0	1	BEAF	
CC(C)[C@@H](c1nc2cccnc2[nH]1)N(C)C	587199130	WJUDUTHQOWGYPI-JTQLQIEISA-N	218.304	2.217	0	1	BEAF	
Cc1cccc2nc(C[C@H](C)N(C)C)[nH]c12	587189259	AOAFDGVCOIMFRY-JTQLQIEISA-N	217.316	2.364	0	1	BEAF	
N[C@@H](N=O)c1ccc(OC(F)(F)F)cc1	958521386	JVTPVUYNONYAAF-ZETCQYMHSA-N	220.150	2.309	0	1	BEAF	
C[C@H]1[C@@H](/C=C2\C=CC(=O)O2)[C@H]2C=CC=C[C@@H]1O2	1857535247	YCZBPXQBANGRGF-DGVLQFKPSA-N	230.263	2.129	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2C[C@@H](O)[C@@]1(C)C2(C)C	2356436257	GGIZQHYBDDDWDX-NJBDSQKTSA-N	240.343	2.371	0	1	BEAF	
COc1c(O)c(CC(C)=O)cc2cccc(O)c12	2356828524	IHSDZPUJYYRACL-UHFFFAOYSA-N	246.262	2.391	0	1	BEAF	
CC[C@@H](C)CCN1C(N(C)C)=NC[C@@H]1C	36386704	UOAPIZLRECMFGN-MNOVXSKESA-N	211.353	2.044	0	3	BEAF	
C[C@@H](C(=O)O)c1c(C(=O)O)[nH]c2ccccc12	6724947	DRNTZAWHZFCHAU-ZCFIWIBFSA-N	233.223	2.054	0	1	BEAF	
O=c1c2ccncc2sn1-c1ccccc1	13738550	LXBPEOJOXMMCET-UHFFFAOYSA-N	228.276	2.447	0	1	BEAF	
CCCOc1c(OCC)cnc2c(CC)cnn12	26477871	GJUNUEJDASSFHM-UHFFFAOYSA-N	249.314	2.479	0	1	BEAF	
Cc1ccc2c3c1CCC[C@@H]3CN(C(=N)N)C2	27764492	UNZCVYBNFIKQQP-SNVBAGLBSA-N	229.327	2.124	0	1	BEAF	
COc1[nH]cnc2c3cc(C)ccc3nc1-2	100640863	CJGZOFMMJYUWPH-UHFFFAOYSA-N	213.240	2.380	0	1	BEAF	
O=c1[nH]nc(CCCCc2ccccc2)cc1O	148116293	PFIALLISCVNALC-UHFFFAOYSA-N	244.294	2.041	0	1	BEAF	
C[S@@](=O)/C=C/c1cc(=O)c2ccccc2o1	473112223	BKKJJPYCWUZIFF-FYCOFBDGSA-N	234.276	2.142	0	1	BEAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc[nH]c(=N)c2[nH]1	586912731	OZZPGKQCBGIMAX-SCZZXKLOSA-N	246.314	2.043	0	1	BEAF	
N[C@@H](c1nc2cc(Cl)ncc2[nH]1)C1CC1	587255755	QAOHCBZUQSNXPC-SECBINFHSA-N	222.679	2.021	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CF)O2	587383612	UBABIUYPYZAAPN-GFCCVEGCSA-N	223.247	2.271	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCO[C@H]1C)O2	587407161	AKSCVOKKLVRYAU-LKFCYVNXSA-N	247.294	2.090	0	1	BEAF	
CC(=O)Oc1cccc2c1Cc1sc(N)nc1-2	12405256	NBZQNBAUEVALKG-UHFFFAOYSA-N	246.291	2.222	0	1	BEAF	
CO[C@H]1CC(=O)c2c(C=O)cc(C)cc21	13462783	VNNRAAJVRAAXSH-NSHDSACASA-N	204.225	2.081	0	1	BEAF	biogenic
CCCN(C)C(=O)Oc1cccc2c1[C@@H](N)CC2	13492225	FOCOMSHDIFMBFE-NSHDSACASA-N	248.326	2.473	0	1	BEAF	
N=C(N)Nc1cc(Cl)nc(-c2ccccc2)n1	27633505	DPTWAGJLIDIXLY-UHFFFAOYSA-N	247.689	2.102	0	1	BEAF	
O=C1CCCN2C(=N1)Oc1ccc(Cl)cc12	95563593	YQVRLWYHJCOVRL-UHFFFAOYSA-N	236.658	2.215	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1CN2Cc1ccccc1	100647387	CEYKSYHOKKXLMF-QLFBSQMISA-N	245.322	2.213	0	1	BEAF	
CCCCCOc1ccc2c(c1)C(=O)NCCO2	103278595	HAJXEVIFGZDGQT-UHFFFAOYSA-N	249.310	2.378	0	1	BEAF	
C[S@](=O)c1ccc(C(F)(F)F)cc1	140972325	TYBJALVBFFKCCZ-CYBMUJFWSA-N	208.204	2.443	0	1	BEAF	
CC1(C)C(=O)NN=C1c1ccc(Cl)cc1	205899675	CARNAIQCQPSXFR-UHFFFAOYSA-N	222.675	2.200	0	1	BEAF	
OC[C@@H]1CCc2c1nc1cccc3c1c2CC3	587216215	WMZIXWQIEUPKSE-JTQLQIEISA-N	225.291	2.356	0	1	BEAF	
CC(C)(C)[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587562086	PMRDBCUTDYEMSZ-MRVPVSSYSA-N	245.282	2.122	0	1	BEAF	
CC(=O)[C@@H](C)CCO[C@]1(C)OCC[C@@H]1C	3954248	OQTJPVDUVXPFKJ-JBLDHEPKSA-N	214.305	2.391	0	1	BEAF	
C[C@]12C[C@@H]3C=C[C@H]1[C@@H](O)[C@H]1CC[C@H]1[C@@](O)(C3)C2	85547640	QZZDEMFYZNIFCD-NNWKIESISA-N	234.339	2.111	0	1	BEAF	biogenic,in-vitro
CCN1CCc2cc3nc(N)sc3cc2CC1	95584367	JWBVNNFHWXWIGX-UHFFFAOYSA-N	247.367	2.299	0	1	BEAF	
Cc1n[nH]c(N)c1-c1nc2cc(O)ccc2s1	114399437	DXZQRFSKAGSMFH-UHFFFAOYSA-N	246.295	2.283	0	1	BEAF	
CN1C[C@@H]2Cc3ccccc3[C@@](C)(C2)C1	169319047	IFNJCMLXRLQXFB-RISCZKNCSA-N	201.313	2.452	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cnncc2[nH]1	586911926	NAJUSOAKHIBHRF-KWQFWETISA-N	232.287	2.026	0	1	BEAF	
Cc1ccnc2c1CCN[C@H]2c1cccc(O)c1	963068410	KWNSHZBSDWIOMM-AWEZNQCLSA-N	240.306	2.331	0	1	BEAF	
Cc1cc(=O)c(C(=O)c2ccccc2)c(C)o1	715585	NRTLFTQDXMQBLX-UHFFFAOYSA-N	228.247	2.488	0	3	BEAF	
CCC(=O)NCc1cc2c(OC)cccc2[nH]1	13494161	YWPADYLLRUQSKO-UHFFFAOYSA-N	232.283	2.203	0	1	BEAF	
CC(=O)CC[C@H]1[C@]2(C)CC(=O)C[C@@]1(C)CO2	15169314	WFJIRKYCKBTOGT-AGIUHOORSA-N	224.300	2.130	0	1	BEAF	endogenous,in-man
Cc1ccccc1NC(=O)[C@](C)(O)C(F)(F)F	26295110	UBCOMPVDKYLBBG-JTQLQIEISA-N	247.216	2.247	0	1	BEAF	
Cc1cn(-c2ccc3[nH]c(=O)ccc3c2)c(C)n1	27656240	BITPRJPOQIHWOB-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
CN1CC[C@@]2(CCCc3cc(O)ccc32)C1	27722556	MQXLGPFGUDOQBJ-AWEZNQCLSA-N	217.312	2.302	0	1	BEAF	
CC1=C[C@@H]2O[C@]1(C)[C@H]1CCCC[C@H]2C1=O	103174903	LFNOUMDJRRFSAS-BLFANLJRSA-N	206.285	2.479	0	1	BEAF	
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)C(C)(C)C)C2	299821149	WCVUNNFIMHHLHB-JGPRNRPPSA-N	225.332	2.201	0	1	BEAF	
CCCC(=O)c1cnn(-c2ccc(N)nc2)c1C	299831889	OSGPXDOYKDNQOY-UHFFFAOYSA-N	244.298	2.141	0	1	BEAF	
Oc1ncnc2[nH]c(-c3ccc(F)c(F)c3)nc12	587144795	AQDRYPBADFQRTF-UHFFFAOYSA-N	248.192	2.004	0	1	BEAF	
c1cc(N2CCN3CC[C@H]2C3)c2cccnc2c1	653803600	FMVRGCIPNNWPNI-LBPRGKRZSA-N	239.322	2.129	0	1	BEAF	
CCNc1cc(-c2cccnc2)nc2ccnn12	1772630517	BFTHMXHAOYUDNL-UHFFFAOYSA-N	239.282	2.223	0	1	BEAF	
COc1ccc2cccc([C@H]3CNC(=O)C3)c2c1	13781785	CLLSLXZFUZRTBA-LLVKDONJSA-N	241.290	2.452	0	1	BEAF	
C[C@@H](CO)CCOc1ccc(/C=C/CO)cc1	14489273	VMNOPCJJVMEHIS-QAVQXKDTSA-N	236.311	2.089	0	1	BEAF	
Cc1cccc(C)c1NC(=S)[C@H](C)N	40585325	LTOOWIRQZMCRBU-VIFPVBQESA-N	208.330	2.390	0	1	BEAF	
CCCCC/C=C\COC(=O)[C@H](O)CC	95578586	YABUMRNWEHXZCO-TYBABMIJSA-N	214.305	2.437	0	1	BEAF	
C[C@@H](C[C@H]1COC(N)=N1)c1ccccc1F	149325934	YEYSDVHCWXEBRI-IUCAKERBSA-N	222.263	2.033	0	1	BEAF	
COc1cc(O)cc(O)c1C(=O)CC(C)C	238751202	CSDLKVWYPVAIKE-UHFFFAOYSA-N	224.256	2.335	0	1	BEAF	
Cc1noc2c(C(=O)c3ccccc3O)noc12	299857043	DPYWHQUNNPKKOO-UHFFFAOYSA-N	244.206	2.061	0	1	BEAF	
C=CC(=O)N1C(=O)CCC12CCCCC2	653774554	NTPJVAPIQLDRTJ-UHFFFAOYSA-N	207.273	2.024	0	1	BEAF	
CN1[C@H]2CC[C@@H]1C=C(c1cccnc1)C2	7501	OZAJXVSFXYHSBL-OLZOCXBDSA-N	200.285	2.332	0	1	BEAF	
Clc1ncc(C2=CC[C@H]3CC[C@@H]2N3)cn1	26172567	CBYHVJJDZBRRIY-WPRPVWTQSA-N	221.691	2.038	0	1	BEAF	
CC(=O)O[C@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2	26284566	XFDLNDUXOKYOCU-ILXRZTDVSA-N	245.322	2.213	0	1	BEAF	
C/C(=C\COc1ccc2ccc(=O)oc2c1)CO	35994289	DJOOOTFYMSTBKM-UXBLZVDNSA-N	246.262	2.110	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@H]1[C@@H]2C12CCCCC2	84688490	ADQXTVQLMDRXSS-IUCAKERBSA-N	232.283	2.328	0	1	BEAF	
CC1(C)[C@H]2C[C@@H]3SCC(=O)O[C@@]3(C)C[C@@H]21	105509860	YOBUCQAMBRSDSP-PEFMBERDSA-N	226.341	2.470	0	1	BEAF	
C[C@H]1CN(C)CC[C@H]1c1cccc(O)c1	114947808	RBCFJTXWESLVEO-GXFFZTMASA-N	205.301	2.447	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(Cl)ncc2[nH]1	586917059	KNAXVGIURRBHGI-RNHFCUEFSA-N	209.636	2.071	0	1	BEAF	
Cc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1	587155008	IFTSVLHECRRRSI-UHFFFAOYSA-N	246.245	2.117	0	1	BEAF	
Fc1cncc(-c2nc3cc(F)cnc3[nH]2)c1	587177099	PFIZNNLXEYNFAX-UHFFFAOYSA-N	232.193	2.298	0	1	BEAF	
COC(=O)CCc1cc2c3c(cccc3n1)CC2	587214194	NGPUKQKIZGYVHH-UHFFFAOYSA-N	241.290	2.439	0	1	BEAF	
CC=C[C@H](C=Cc1cccc(O)c1C=O)CO	2356588385	SJPNUSKWVFQENW-LLVKDONJSA-N	232.279	2.403	0	1	BEAF	
CNc1ccnc(-c2ccccc2CN(C)C)n1	4268430	NKJOFYWBNXZNEM-UHFFFAOYSA-N	242.326	2.247	0	1	BEAF	
CCCCC[C@@H](O)C[C@@H]1CCC(=O)O1	13461002	GNPDQWWIALTIDQ-ZJUUUORDSA-N	200.278	2.023	0	1	BEAF	
COc1cccc2c1CC[C@@H](N(C)C)C2	13759792	PBACHGGJZAASIQ-LLVKDONJSA-N	205.301	2.114	0	1	BEAF	
OC[C@]12N[C@H](Cc3ccccc31)c1ccccc12	26012474	YFKAGZCIJHYSFZ-CVEARBPZSA-N	237.302	2.123	0	1	BEAF	
NC[C@@H](O)c1ccc(C2CCCCC2)c(O)c1	27858791	AALARYVUUQUVOP-CQSZACIVSA-N	235.327	2.432	0	1	BEAF	
CCn1c([C@@H]2C=CC=CN2)nc2cnccc21	28456924	DCIULJIPUMQXIK-JTQLQIEISA-N	226.283	2.165	0	1	BEAF	
O=C(O)/C=C/C=C/CC/C=C/C=C/C(=O)O	38789139	SXPCMUCUZSVRMB-MIIZMDLZSA-N	222.240	2.161	0	1	BEAF	in-vitro
O=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O	85554609	PXPBPRNNNVMUEY-CZBFJCMTSA-N	246.262	2.493	0	1	BEAF	
COc1ccc(C2=C[C@H]3CNC[C@H](C2)C3)cn1	101576899	PMMKTOLCURGBKI-QWRGUYRKSA-N	230.311	2.103	0	1	BEAF	
CC(C)C1=NNC(=O)[C@@H]1Sc1ccccc1	101877761	FLKQLOCOFOLPTB-LLVKDONJSA-N	234.324	2.289	0	1	BEAF	
Cc1ccnc2[nH]c(C[C@H]3CCC(=O)[C@H]3C)nc12	587963508	NRCIRUADIQBDDK-VHSXEESVSA-N	243.310	2.424	0	1	BEAF	
Cc1ccccc1CNc1cnn(C)c(=O)c1C	1911581091	FFMGVTIFJAWKJQ-UHFFFAOYSA-N	243.310	2.009	0	1	BEAF	
CCN(c1ccccc1)[C@@H](C)C(=O)OC	59740914	AGARURWYHMSWDA-JTQLQIEISA-N	207.273	2.074	0	1	BEAF	
Cc1scnc1C(=O)Nc1cccnc1	103259746	VUCUTQZMYSCIOI-UHFFFAOYSA-N	219.269	2.099	0	1	BEAF	
OCCc1ccc2nc(CC3CC3)[nH]c2c1	587958918	HPJHIXAHVHACQV-UHFFFAOYSA-N	216.284	2.050	0	1	BEAF	
O=C(O)C[C@H](O)C=CC=Cc1ccccc1	2356475102	OSPMYBMOVIBYNI-GFCCVEGCSA-N	218.252	2.092	0	1	BEAF	
CC=CC=CC=C[C@@H]1C[C@H](O)C[C@@H](O)[C@H]1C	2356716872	AOFKGHCPEZTWMZ-RFQIPJPRSA-N	222.328	2.443	0	1	BEAF	
CCCN[C@@H]1Cc2ccc(OC)c(OC)c2C1	29225572	HWMXVEXPVQCNJO-LLVKDONJSA-N	235.327	2.171	0	1	BEAF	
c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1	63298311	CPGKMMMSMJKHDL-UHFFFAOYSA-N	235.250	2.273	0	1	BEAF	
O=C(Cc1ccccc1)Nc1ccsc1CO	64560834	RBTSJYWVZUKXCH-UHFFFAOYSA-N	247.319	2.422	0	1	BEAF	
COC(=O)c1coc(-c2ccccc2C)n1	82075044	CQSVFCBNBCIBLW-UHFFFAOYSA-N	217.224	2.437	0	1	BEAF	
O=C(O)c1ccc(-c2ccc(O)c(C(=O)O)c2)o1	89455021	IMCGUYIXYODOKI-UHFFFAOYSA-N	248.190	2.049	0	1	BEAF	
Cc1cc(C)nc(-n2ncc3ccccc32)n1	103197993	QHXRUOXRMBTLHQ-UHFFFAOYSA-N	224.267	2.432	0	1	BEAF	
C[C@@H](c1ccccc1)c1cccc(=O)n1O	299835752	LLBBXZMTRGYODH-JTQLQIEISA-N	215.252	2.237	0	1	BEAF	
Cc1cccc2nc([C@H](O)C3CCOCC3)[nH]c12	586916687	NIAKYXLYKOHVIC-CYBMUJFWSA-N	246.310	2.331	0	1	BEAF	
COP(=O)(OC)[N@]1C[C@@H]1c1ccccc1	1857742185	SBSQBYQBFWTYSX-GHMZBOCLSA-N	227.200	2.444	0	1	BEAF	
CC[C@@H](C)NC(=O)c1c(C)[nH]c(C(C)=O)c1C	6818767	NAECWRDMDIWOTP-SSDOTTSWSA-N	236.315	2.362	0	1	BEAF	
Cc1ccc2c(c1)C(=O)[C@@H](n1ccnc1)CO2	27412590	YJEINSUXQFHFRJ-NSHDSACASA-N	228.251	2.008	0	1	BEAF	
C=C/C(C)=C\[C@@]1(C)SC(=O)[C@@H](C)C1=O	169717865	IKJRVRCIDNWYPZ-MHRGXWCGSA-N	210.298	2.356	0	1	BEAF	
CC(C)C[C@H](O)c1nc2ccc(CO)cc2[nH]1	586901542	ROIVBRSKFVHWOK-LBPRGKRZSA-N	234.299	2.135	0	1	BEAF	
CC(C)C/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O	26021611	GMOTWKKYPYTFPR-LKJZUNMESA-N	239.315	2.163	0	1	BEAF	
CN1CC[C@@]23C[C@@H]1CC[C@@H]2Oc1c(O)cccc13	27765386	CFTBJOBXKMLPAY-XEGUGMAKSA-N	245.322	2.279	0	1	BEAF	
O=C(O)CCn1ccc(C(=O)c2ccccc2)c1	45368385	SZVSICYEXHCWBP-UHFFFAOYSA-N	243.262	2.194	0	1	BEAF	in-vivo
Nc1nccc(-c2c[nH]c3ccc(F)cc23)n1	95591486	CLISAWKUUPAUPU-UHFFFAOYSA-N	228.230	2.346	0	1	BEAF	
CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)C1=CC(=O)O[C@@H]12	95603271	OPFPNLNBWGYRAV-GASQSECBSA-N	248.322	2.211	0	1	BEAF	
Oc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1	587086165	VHJNULIUVFBCIH-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
Cc1c(F)ccc2nc(-c3c[nH]ccc3=N)[nH]c12	587249911	RTEOUDSTRLHFLO-UHFFFAOYSA-N	242.257	2.485	0	1	BEAF	
CC=CC=CCC1=C(C[C@@H](C)O)C(=O)OC1	2356453754	KELRJXQJITUJOU-SNVBAGLBSA-N	222.284	2.133	0	1	BEAF	
CCC(=O)NC[C@H]1CCc2ccc(OC)cc21	26985335	FIZDNHSEMRVWSM-LLVKDONJSA-N	233.311	2.251	0	1	BEAF	
Cc1nc(C(N)=O)c(CCc2ccccc2)s1	29223758	VSENLRCWLSHMHC-UHFFFAOYSA-N	246.335	2.336	0	1	BEAF	
O=C(NN1CCCC1)Oc1ccc(Cl)cc1	29467359	KHAZBDGYPCXOTF-UHFFFAOYSA-N	240.690	2.439	0	1	BEAF	
C[C@@H]1Oc2c(O)cccc2C12CCN(C)CC2	29481604	BOUCSCXAHDVKAT-JTQLQIEISA-N	233.311	2.137	0	1	BEAF	
CCCCCC(=O)NCC(=O)c1ccc(O)cc1	72112773	ZEVRIGOUYMJMLE-UHFFFAOYSA-N	249.310	2.271	0	1	BEAF	
Cc1ccc2c(ccc3nc(C[C@@H](C)O)[nH]c32)n1	586888250	CATCTDIDCGQRSU-SECBINFHSA-N	241.294	2.343	0	1	BEAF	
CC[C@@H](C)c1nc2ccc(C(=O)OC)nc2[nH]1	587955750	LLMGTYOOEHKIEO-SSDOTTSWSA-N	233.271	2.258	0	1	BEAF	
Cc1ccccc1-c1noc2c1CCNCC2	1857761991	OMIUDRFKBFRZLU-UHFFFAOYSA-N	228.295	2.338	0	1	BEAF	
O=C(O)c1ccc(-c2ccoc2)cc1O	1857768612	BISSBCFPIRWXNS-UHFFFAOYSA-N	204.181	2.350	0	1	BEAF	
C[C@@H]1[C@H](O)C2=C(C=C3CC(C)(C)C[C@@H]31)C(=O)OC2	2356721583	JODSFOCIMNCOQW-KDDOJWQBSA-N	248.322	2.213	0	1	BEAF	
CC(C)(O)CCC[C@H]1C[C@@H]1CC(=O)O	2356798298	PBXVPNFFTUVJNS-DTWKUNHWSA-N	200.278	2.038	0	1	BEAF	
CCN1C(Nc2ccccc2)=NC[C@@H]1C	15924647	HTHFUPBVLMVNNQ-JTQLQIEISA-N	203.289	2.179	0	3	BEAF	
COc1ccc2c(c1)-c1n[nH]cc1CC2	28219986	XOYHNDWEMKMSQG-UHFFFAOYSA-N	200.241	2.184	0	1	BEAF	
CCN(Cc1ccccc1)c1ncc(O)cn1	28455260	LUYMJLUJXGSLAD-UHFFFAOYSA-N	229.283	2.209	0	1	BEAF	
N[C@H](N=O)c1ccccc1-n1cccc1	958579514	JLBNOQCNBCENKR-LLVKDONJSA-N	201.229	2.201	0	1	BEAF	
CN1CC=C(OC(=O)N(C)c2ccccc2)CC1	13651359	DUZJNBBCTTUGEQ-UHFFFAOYSA-N	246.310	2.479	0	1	BEAF	
CCOC(=O)[C@@]1(C)CC[C@@]2(c3ccccc3)ON21	3600234	AVOITBHUDXJYIJ-GNXJLENFSA-N	247.294	2.202	0	1	BEAF	
O=C1NCCc2[nH]c3c(ccc4cnccc43)c21	6745961	QWQJKPPUDAAQOJ-UHFFFAOYSA-N	237.262	2.002	0	1	BEAF	
Clc1nss/c1=N\C1CCC1	59064078	UPNAURHDTWFREQ-VURMDHGXSA-N	206.723	2.311	0	1	BEAF	
Cc1nc(C)c(COC(=O)c2ccco2)nc1C	26188854	VLMBJXBSKVFUCN-UHFFFAOYSA-N	246.266	2.352	0	1	BEAF	
CCCC[C@@H](O)[P@](=O)(O)[C@H](N)CC(C)C	36332059	KKHDAIVYMWBULL-UWVGGRQHSA-N	237.280	2.096	0	1	BEAF	
C=CC1=C(C(=O)O)[C@H](c2ccc(OC)cc2)OC1	73224708	KYAOSOCMXVQDEQ-ZDUSSCGKSA-N	246.262	2.334	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@@H]1[C@H]2C12CCCCC2	84688489	ADQXTVQLMDRXSS-RKDXNWHRSA-N	232.283	2.328	0	1	BEAF	
O=C(Cn1cncn1)C12CC3CC(CC(C3)C1)C2	196819059	YRIURLFBNHRAMB-UHFFFAOYSA-N	245.326	2.064	0	1	BEAF	
N[C@H]1CC[C@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1	1857536760	ZTKCSLQDGIDFQN-AMSCCUFHSA-N	242.366	2.184	0	1	BEAF	
O=C(O)/C(=C\OP(=O)=O)c1ccccc1	12502218	WSMRUPUEYOBWRC-VURMDHGXSA-N	226.124	2.217	0	1	BEAF	in-vivo
CCN1CCC[C@H]1CN1Cc2ccccc2C1=O	13833677	RRAIPMXLIFBOJM-ZDUSSCGKSA-N	244.338	2.127	0	1	BEAF	
Cc1nnc([S@@](=O)c2c(C)cccc2C)o1	26639628	UBAGQTNRJHRLNR-MRXNPFEDSA-N	236.296	2.162	0	1	BEAF	
Cn1nc(-c2ccc(CN)o2)c2ccccc21	73199316	GZONBAJDNHKKJM-UHFFFAOYSA-N	227.267	2.292	0	1	BEAF	
Oc1cccc(-c2cc3[nH]ccnc-3n2)c1	101251832	DTOGNMCKXRYIBF-UHFFFAOYSA-N	211.224	2.282	0	1	BEAF	
CCC/N=c1\c(N)c(O)oc2ccccc12	101694037	XDZWGDREEVCZFM-KAMYIIQDSA-N	218.256	2.031	0	1	BEAF	
O=C(Nc1nc(O)cs1)c1ccccc1	169688029	OLEQNQAKCDPXCI-UHFFFAOYSA-N	220.253	2.101	0	1	BEAF	
OC1=CN=C(O)/C1=C/Nc1ccccc1O	299858925	FELNJHDRZQYUGT-FNORWQNLSA-N	218.212	2.058	0	1	BEAF	
CC[C@H](O)c1nc2c(Cl)ccnc2[nH]1	586900741	LAPXDPXDEXMKAD-LURJTMIESA-N	211.652	2.055	0	1	BEAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cccc(O)c2[nH]1	587963874	VFSWUOXLHNIQKB-DTWKUNHWSA-N	244.294	2.426	0	1	BEAF	
CC[C@@H]1Cc2c(C)ccc(O)c2C(=O)O1	1857553343	MNMABGXFHZKLEE-MRVPVSSYSA-N	206.241	2.192	0	1	BEAF	
COc1c(Cl)c(O)cc2c1C(=O)O[C@H](C)C2	2356442869	SMTOUPGUZZJDSZ-RXMQYKEDSA-N	242.658	2.156	0	1	BEAF	
CCSCCCn1[nH]c2ccccc2c1=O	104154594	HCTPFBJPZIQEOY-UHFFFAOYSA-N	236.340	2.473	0	3	BEAF	
O=C(NCc1ccccc1)N1C[C@@H]2C=C[C@H]1C2	2484997	RUEFMGHSRSCMNH-OLZOCXBDSA-N	228.295	2.157	0	1	BEAF	
NC(=O)N(O)Cc1ccc(Oc2ccccc2)o1	13762921	CJPUJPIFNBURSZ-UHFFFAOYSA-N	248.238	2.342	0	1	BEAF	
Nc1cnc(-c2nc3c(Cl)cccc3[nH]2)nc1	587252689	JMOXWUJYELINAO-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
COc1cc(O)c(C)c2c1[C@H](OC)O[C@H](C)C2	13460345	RVFOCWYFTDZVOO-FUXBKTLASA-N	238.283	2.315	0	1	BEAF	biogenic
Fc1ccc(-c2nnc3ccncc3n2)cc1F	26496038	LDJJFXKTZSGIPG-UHFFFAOYSA-N	244.204	2.365	0	1	BEAF	
c1cc2c3c([nH]c2cc1C1=NCCN1)CCCC3	29551251	VVODQFZYZUSTEN-UHFFFAOYSA-N	239.322	2.397	0	1	BEAF	
O=C(O)[C@H]1CSC(c2c[nH]c3ccccc23)=N1	59067179	GTTVJFCVXYCPHB-SNVBAGLBSA-N	246.291	2.115	0	1	BEAF	in-vitro
CC(=O)c1csc(Nc2ccncc2)n1	103299417	YRSFWAYAXMHNFY-UHFFFAOYSA-N	219.269	2.484	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@H]3CN4CCCC[C@@H]4N1[C@H]23	138884518	XKOXVHSFQDMHOU-PWNZVWSESA-N	248.370	2.219	0	1	BEAF	
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CN(C)C2	169319046	HZDTTYPYANLTOU-IFUGULHKSA-N	231.339	2.404	0	1	BEAF	
Oc1c(F)cc(F)cc1-c1nc2cncnc2[nH]1	587134018	HXWVGTSCLYISOI-UHFFFAOYSA-N	248.192	2.004	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CF)O2	587383614	UBABIUYPYZAAPN-LBPRGKRZSA-N	223.247	2.271	0	1	BEAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H](C)C1	587561562	JVAKXJGBVAHIDV-NKWVEPMBSA-N	245.282	2.122	0	1	BEAF	
Cc1c(-c2ncnn2C)[nH]c2cccc(F)c12	587636338	WYVCUAGDDXWYQN-UHFFFAOYSA-N	230.246	2.411	0	1	BEAF	
CN(C)CCn1nc2cc1Oc1ccc(F)cc1-2	587876082	YNKUEATWESTQOZ-UHFFFAOYSA-N	247.273	2.357	0	1	BEAF	
CC1=C2C[C@@H]3[C@@](C)(O)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O	1772632380	KIUOOYVWZZSIFL-YLHZTVIJSA-N	248.322	2.045	0	1	BEAF	
c1cc2cc3c(c4[nH]ccc(n1)c24)OCO3	1654895	HHUIVSJCUPZOSB-UHFFFAOYSA-N	212.208	2.445	0	1	BEAF	
COc1ccc2[nH]cc(/C=C/NC(C)=O)c2c1	13762997	RYQGOFZMNWHRAH-AATRIKPKSA-N	230.267	2.283	0	1	BEAF	
Cc1cc2nc3[nH]c(=O)[nH]c3cc2cc1Cl	13824589	KOPBXGWUOMDXIW-UHFFFAOYSA-N	233.658	2.366	0	1	BEAF	
COc1nc(C)c(-c2ccccc2)c(OC)n1	28655560	XBGYPGMCIDIGIT-UHFFFAOYSA-N	230.267	2.469	0	1	BEAF	
CN1CCC[C@]2(CC(c3ccccc3)=NO2)C1	73156044	ITNGAIOKRIBHTF-AWEZNQCLSA-N	230.311	2.275	0	1	BEAF	
C/C=C/[C@H]1Cc2cc(C(C)=O)cc(O)c2O1	238785198	FOPGKSTYILHGIZ-UFFNRZRYSA-N	218.252	2.474	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)CC(CF)(CF)O2	587381303	FQGSVJWIEZQIGR-UHFFFAOYSA-N	241.237	2.220	0	1	BEAF	
CCNC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587875543	QKMIMKDGDIOZFA-UHFFFAOYSA-N	247.229	2.373	0	1	BEAF	
COC(=O)/C=C1\O[C@@H](C)c2ccccc21	199246630	ZMJLCMKNBSTQON-CLUBXZQOSA-N	204.225	2.292	0	3	BEAF	
CN1CCCC[C@H]1CC(=O)c1ccc(O)cc1	14660065	DZUIOQIFAIDHJH-LBPRGKRZSA-N	233.311	2.449	0	1	BEAF	endogenous,in-man
Cc1cc(=O)oc2nc3occc3cc12	49113814	OUOYABQIHBTLPQ-UHFFFAOYSA-N	201.181	2.243	0	1	BEAF	
CC(C)(C)c1ccc(OC[C@@H](N)N=O)cc1	957756657	GCAPHQSSPDDUKR-NSHDSACASA-N	222.288	2.414	0	1	BEAF	
C=C1NC(=O)c2cc(Br)sc2N1	958059168	XHEGVOPHRNSQQW-UHFFFAOYSA-N	245.101	2.137	0	1	BEAF	
Cc1c(F)ccc2c1[C@H]([C@H]1[C@@H]3COC[C@@H]31)NCC2	962295240	CMNMVRCUJBHFOP-FDRIWYBQSA-N	247.313	2.213	0	1	BEAF	
C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc21	1772650919	OWEDOBFUVPKBNA-MRVPVSSYSA-N	240.266	2.025	0	1	BEAF	
C[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@@H]3CC(C(=O)O)=C[C@]123	2356603021	UESKRABSNQVZLB-WZYMPYLMSA-N	248.278	2.074	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C[C@H](O)C3=C(C)C(=O)O[C@H]1[C@@H]32	2356720867	MAGOGQMIRPDQQJ-DEPSRONRSA-N	248.322	2.211	0	1	BEAF	
C[C@@H]1C=C2C(=O)OCC2=C[C@]2(O)CC(C)(C)C[C@@H]12	2356721560	IVRYPTRDQJCUFA-LYSGOOTNSA-N	248.322	2.213	0	1	BEAF	
O/C(=C\c1nc2ccccc2nc1O)C(F)F	101748963	UWMTWXQQGBNZEW-UITAMQMPSA-N	238.193	2.499	0	1	BEAF	
COc1cnc(-c2ccc[nH]2)nc1NC(C)C	116195182	PBGJCNGGNBYIJN-UHFFFAOYSA-N	232.287	2.301	0	1	BEAF	
O=C1NC(=O)c2ccccc2C1=Cc1ccco1	2356317175	ULTZHMUMFRJMEO-UHFFFAOYSA-N	239.230	2.090	0	1	BEAF	
COc1c(Cl)ccc2c1[C@H](C)NC(=N)N2	29131427	JBVXDZODHTVXQZ-YFKPBYRVSA-N	225.679	2.359	0	1	BEAF	
O=C1CCC[C@@H]1n1cc(-c2ccccc2)nn1	66251485	YARNVVHPDJBABS-LBPRGKRZSA-N	227.267	2.239	0	1	BEAF	
O=C1C=CC[C@H](C[C@@H](O)C=Cc2ccccc2)O1	2356482871	VKRJUPIDWSWXJZ-UONOGXRCSA-N	244.290	2.323	0	1	BEAF	
O=C(O)CCc1ccc([C@H]2CCO2)cc1	84845433	HCNFYKLQVOSADJ-LLVKDONJSA-N	206.241	2.165	0	1	BEAF	
CC[C@H](C)c1nc2cccc(C(N)=O)c2[nH]1	587955088	FYGLRMHPWPEDCL-ZETCQYMHSA-N	217.272	2.175	0	1	BEAF	
O=C1CCc2cc3nc(CC4CC4)[nH]c3cc2N1	587960670	ABSHDAWXEPXRSA-UHFFFAOYSA-N	241.294	2.400	0	1	BEAF	
CCCNC(=O)Oc1ccc2c(c1)[C@H](N)CC2	13492210	IRBMYPWDNDKKOG-GFCCVEGCSA-N	234.299	2.131	0	1	BEAF	
CC(C)c1cc(-c2cc(N)on2)c(O)cc1O	103541527	OMMLTOZTUCUOCZ-UHFFFAOYSA-N	234.255	2.458	0	1	BEAF	in-vitro
CS[C@@]1(C)CC[C@@H]2CCCCN2[C@@H]1O	169334092	DQMAMYLFZJPMCS-AXFHLTTASA-N	215.362	2.075	0	1	BEAF	
C[C@@H](O)Cc1nc2cc(Cl)c(Cl)nc2[nH]1	586894048	YOACEMNOSOQOAH-SCSAIBSYSA-N	246.097	2.188	0	1	BEAF	
Cc1ccnc2c1CCNC21CCC2(CC1)N=N2	963065565	FNUDOEMXBJLUHD-UHFFFAOYSA-N	242.326	2.467	0	1	BEAF	
CC1=C[C]2C(=CN3CCCCN23)C(O)=C1	2356848201	WVYAWQARTAYPKO-UHFFFAOYSA-N	203.265	2.130	0	1	BEAF	
Cc1c(O)cc(O)cc1[C@H](C)[C@@H](C)OC=O	13335212	XUZKAVLWQWBRNE-VXNVDRBHSA-N	224.256	2.071	0	1	BEAF	biogenic
CCCn1c(=O)c2ncn(C)c2c2ccccc21	27320991	OKJLBBFBIFZBFL-UHFFFAOYSA-N	241.294	2.298	0	1	BEAF	
C[C@H]1OCC[C@@]12S[C@@H]1CCO[C@@]1(C)S2	31290674	LGPJANFPSFABDB-IMSYWVGJSA-N	232.370	2.477	0	1	BEAF	endogenous,in-man
NC(=S)N1NC2=C(CCCC2)[C@H]1c1ccco1	45357691	GXJVURRBUPFKPX-NSHDSACASA-N	249.339	2.213	0	1	BEAF	
C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2	95572184	RCSZDVCUNQPLHO-MNOVXSKESA-N	200.285	2.094	0	1	BEAF	
COC(=O)Cn1nc(C2CC2)c2ccccc21	95771519	WZZYTIFZUVBCNM-UHFFFAOYSA-N	230.267	2.087	0	1	BEAF	
O=C1NC(=O)N(c2ccccc2)[C@H]2CCCC[C@H]12	140522390	QWJDIIQQWOBWDO-RYUDHWBXSA-N	244.294	2.302	0	1	BEAF	
CC[C@H](O)c1nc2ccc(F)c(C)c2[nH]1	586900355	GTAIFUICCDWCGA-VIFPVBQESA-N	208.236	2.454	0	1	BEAF	
CCNC(=O)CCc1nc2cc(C)cc(F)c2[nH]1	587230037	FMJVPOVGGUTWMS-UHFFFAOYSA-N	249.289	2.079	0	1	BEAF	
Cc1cc2c(O)nc(O)nc2nc1[C@@H]1CC1(C)C	587561234	GBGKSORTLMDWKD-QMMMGPOBSA-N	245.282	2.258	0	1	BEAF	
Cc1ccnc2[nH]c(CCOCC3CC3)nc12	587783623	XHJLSPLWYAGSHC-UHFFFAOYSA-N	231.299	2.235	0	1	BEAF	
O=C(O)c1cccc(Nc2nc(O)cs2)c1	958040018	WPOMYVTZNSUBLW-UHFFFAOYSA-N	236.252	2.291	0	1	BEAF	
CCCCCCC(=CCC(=O)O)C(=O)O	2356723013	WXOGMCJBJKIXPV-UHFFFAOYSA-N	214.261	2.443	0	1	BEAF	
O=C(O)/C=C/CCCc1cccc2cncn12	29410731	FNCTXALAJPAHEL-FPYGCLRLSA-N	230.267	2.298	0	1	BEAF	
O[C@H](c1ccccc1)[C@H]1CC2CCN1CC2	29489163	PWPTXBISWPQFLV-ZIAGYGMSSA-N	217.312	2.204	0	1	BEAF	
NC12C[C@@H]3CC(C[C@@H](C1)c1ccccc13)O2	101924111	CFHUMIMPNRPZKV-PXAOEZFJSA-N	215.296	2.495	0	1	BEAF	
COCN1/C(=C/N=O)N(C)c2ccccc21	136046368	WMVGJLOQFDXIBX-YRNVUSSQSA-N	219.244	2.112	0	1	BEAF	
Cc1noc2c(C(=O)c3ccccc3)noc12	299863930	QIUCQGAULVTKHY-UHFFFAOYSA-N	228.207	2.355	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cc(Cl)cnc2[nH]1	586885932	DNHJGXSKWSLVIU-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cnccc2[nH]1	587963799	TWUMAOKKYKPQCN-BDAKNGLRSA-N	229.283	2.116	0	1	BEAF	
Cc1c(F)ccc2c1[C@H](C1[C@H]3COC[C@H]13)NCC2	962295242	CMNMVRCUJBHFOP-ZIBATOQPSA-N	247.313	2.213	0	1	BEAF	
COc1cccc(-c2ccc(NC(=N)N)nc2)c1	1857634582	YONLJCRDIFPNDY-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
Cc1ccc(-c2n[nH]c3c2CCNCC3)cc1	1857754354	LWNZEHWQIHUHGP-UHFFFAOYSA-N	227.311	2.073	0	1	BEAF	
CCc1n[nH]c(=O)n1-c1ccc2ccccc2c1	1645986	LXESHGPHBZUTJS-UHFFFAOYSA-N	239.278	2.276	0	1	BEAF	
C[C@H](CCc1nc2cccc(O)c2[nH]1)CC(=O)O	587963540	ZFCWXGDVAQSGQB-MRVPVSSYSA-N	248.282	2.312	0	1	BEAF	
CN(C)CCn1ccc2cccc(F)c21	1857538878	KZYLJUDKZALJQH-UHFFFAOYSA-N	206.264	2.342	0	1	BEAF	
CC[C@H](C)C(=O)OC[C@@H]1CC(=O)O[C@@H](C)[C@@H]1C	2356332480	GBCSRVYNAGEKSG-NAKRPEOUSA-N	242.315	2.163	0	1	BEAF	
Clc1ccc(N2O[C@H]3C=C[C@@H]2C3)nc1	73385860	FCYQVPCUWTWQEY-BDAKNGLRSA-N	208.648	2.184	0	3	BEAF	
CO[C@H]1Sc2ccccc2C(=O)N2CCC[C@H]12	1862203	QDRDNHPFVVSZIU-MFKMUULPSA-N	249.335	2.369	0	1	BEAF	
Cc1c(C(C)C)c(=O)on1C(=O)NC(C)(C)C	26941994	NXSRFPFYJDVTQN-UHFFFAOYSA-N	240.303	2.229	0	1	BEAF	
COc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2	72107808	MTTDNEOTWZKPTF-IVZWLZJFSA-N	244.298	2.196	0	1	BEAF	
CC[C@H](N)CCNc1cc(O)cc2cccnc12	40834587	IXMFKVBXYKTQFW-NSHDSACASA-N	245.326	2.480	0	1	BEAF	
CC1=CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	49045761	USNIKHVJRCUVQY-RMRHIDDWSA-N	248.322	2.356	0	1	BEAF	
C[C@H](N)CCCNc1cc(O)cc2cccnc12	40379990	FVMHCQXZPXZDPK-JTQLQIEISA-N	245.326	2.480	0	1	BEAF	
COc1ccc2cc(C)c3c(c2c1)C(=O)NC3=O	45245513	KGRXTFGXOYVKRL-UHFFFAOYSA-N	241.246	2.040	0	1	BEAF	
C[C@H]1O[C@H](C(C)(C)C)Cc2[nH]nc(O)c21	95603780	SXIZBRPIWZDGLC-SVRRBLITSA-N	210.277	2.164	0	3	BEAF	
Cc1ccc(-c2nc(=O)c3ccncc3[nH]2)cc1	146070268	QIIFRUQTSULBSV-UHFFFAOYSA-N	237.262	2.294	0	1	BEAF	
CC[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21	587562368	YGMMYDLHAGKTAF-SSDOTTSWSA-N	245.282	2.266	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CSC1)O2	587414630	NVDRVZABVYBANM-UHFFFAOYSA-N	235.308	2.028	0	1	BEAF	
CC[C@@H](C)c1nc2c(C(=O)OC)ccnc2[nH]1	587956293	QVMACTHPDJIFCR-SSDOTTSWSA-N	233.271	2.258	0	1	BEAF	
C=C1CCC[C@@]2(C)[C@H](O)[C@@H]3OC(=O)C(C)=C3C[C@H]12	5766643	RVRGUBAZBPVMKB-RGCMKSIDSA-N	248.322	2.356	0	1	BEAF	biogenic
CCCCC[C@@]1(c2ccccc2)NC(=O)NC1=O	13586407	QAGRPVFBAXEFAM-AWEZNQCLSA-N	246.310	2.302	0	1	BEAF	
Cc1cc(OC[C@H](C)N(C)C)cnc1Cl	13819639	OANRRFPCPUJRJC-VIFPVBQESA-N	228.723	2.372	0	1	BEAF	
O=C(OCc1ccccc1O)c1ccccc1O	14443900	FOWYXDHUQGHPRA-UHFFFAOYSA-N	244.246	2.455	0	1	BEAF	
Cc1cc(-n2cccn2)cc2ccc(=O)[nH]c12	27653233	HMBMHXWNXMNKBR-UHFFFAOYSA-N	225.251	2.022	0	1	BEAF	
COC[C@@H](C)Oc1cccc2ccc(N)nc12	28370264	HFVYCRXMQPWHFZ-SECBINFHSA-N	232.283	2.231	0	1	BEAF	in-vivo
CC1=C2[C@H](/C=C(\C)CCC=C3CC2(O)C3)OC1=O	238733816	PEHRLDLQSHWEFO-PVCQYZLMSA-N	246.306	2.420	0	1	BEAF	
CC1=CC[C@H]2[C@@H]1CC1=C(C)C(=O)O[C@@H]1C[C@]2(C)O	238738203	VDBDDFZMVUCSGG-ZRQNBYAXSA-N	248.322	2.356	0	1	BEAF	
O=[S@](CCc1ccccc1)C(F)F	1857565162	GMMRTTFKRVDBIV-CYBMUJFWSA-N	204.241	2.200	0	1	BEAF	
O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O	896364	OOOXLVUNFHBSNL-UFBFGSQYSA-N	218.277	2.322	0	1	BEAF	in-vitro
CN1CCO[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	27189489	VWJKGTFOQGCXGH-TZMCWYRMSA-N	228.295	2.096	0	1	BEAF	
CCSc1nnc(-c2cc(CC)nn2C)o1	34417249	HTHLGUSLMVMFTQ-UHFFFAOYSA-N	238.316	2.145	0	1	BEAF	
O=P(O)(O)Cc1ccc(-c2ccccc2)cn1	64744221	JTYLHYFDHHMHKD-UHFFFAOYSA-N	249.206	2.426	0	1	BEAF	in-vitro
COc1ccc(C2=C[C@H]3CNC[C@@H](C2)C3)cn1	95572144	PMMKTOLCURGBKI-WDEREUQCSA-N	230.311	2.103	0	1	BEAF	
C[C@@H](CO)CCOc1ccc(/C=C\CO)cc1	95909374	VMNOPCJJVMEHIS-ZZKXABKFSA-N	236.311	2.089	0	1	BEAF	biogenic,in-vitro
Cc1sc(-c2ccccc2O)nc1CO	96086435	LIOYHUUBTDVXBY-UHFFFAOYSA-N	221.281	2.316	0	1	BEAF	
CC1(C)C=C(CCSC(=N)N)C(C)(C)N1[O]	102061190	RIISKSCMJVHVDR-UHFFFAOYSA-N	242.368	2.148	0	1	BEAF	
CCOC(=O)[C@@]12C[C@@H]1[C@@H](N=O)c1ccccc1O2	169692835	FINYWNDRBPWDDL-SUZMYJTESA-N	247.250	2.208	0	1	BEAF	
CN(C)[C@@H]1CCC[C@H]1N(C=O)c1ccccc1	28240240	NFONSUKZWZJKET-ZIAGYGMSSA-N	232.327	2.132	0	1	BEAF	
COC(=O)/C=C\C=C\c1ccc2c(c1)OCO2	34081544	VOZJBFJHMHRLDN-HZDAAVBUSA-N	232.235	2.158	0	1	BEAF	
CCOC(=O)C1=C[C@H]2c3ccccc3N[C@@H]2C=N1	49606032	RWFIRDIGYNJPOU-GXFFZTMASA-N	242.278	2.096	0	1	BEAF	
Cc1cccc(CCc2c[nH]c(=O)c(O)c2)c1	206345564	LTQKSMLOIURVBB-UHFFFAOYSA-N	229.279	2.174	0	1	BEAF	
CN(C)C[C@@H]1CCc2sccc2C1=O	299830500	WZZFNPAJZCANAC-QMMMGPOBSA-N	209.314	2.055	0	1	BEAF	
CC(C)=CCc1c(O)cc(CO)cc1O	473084677	TXIKYZYFULJPPP-UHFFFAOYSA-N	208.257	2.099	0	1	BEAF	
C[C@H](F)[C@@H](N)c1nc2c(F)cnc(Cl)c2[nH]1	587125196	ROORFXFNGMPSMU-WVZVXSGGSA-N	246.648	2.108	0	1	BEAF	
CN(C)C(=O)c1cc2c3c(cccc3n1)CC2	587213269	PWWJFTKCSDOZGE-UHFFFAOYSA-N	226.279	2.035	0	1	BEAF	
Cc1ccc2nc(CCOCC3CC3)[nH]c2n1	587783427	QWRPXNBMOAAICG-UHFFFAOYSA-N	231.299	2.235	0	1	BEAF	
CCn1c(=O)ccc2cnc(NC(C)(C)C)nc21	13835400	QUHNSFFOKVRSKA-UHFFFAOYSA-N	246.314	2.022	0	1	BEAF	
COc1cc(C)c2[nH]cc(CCNC(C)=O)c2c1	28815128	UIFGNUAKYFTKEG-UHFFFAOYSA-N	246.310	2.164	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@H](C(C)(C)O)CC=C1C	29042628	DVQXSZLFASOBJB-WDEREUQCSA-N	212.289	2.045	0	1	BEAF	
c1ccc2c(c1)C[C@@H]1CN2CCN1CC1CC1	53271381	UFMNRQWEGPYUQL-CQSZACIVSA-N	228.339	2.143	0	1	BEAF	
CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O	146079446	DTMHAFMUJHYVGK-UHFFFAOYSA-N	240.306	2.424	0	1	BEAF	in-vitro
CCN1CCC(=O)N(C)Cc2cc(F)ccc21	299852746	WYQHCBXABLUBOD-UHFFFAOYSA-N	236.290	2.014	0	1	BEAF	
NC(=O)c1cccc2nc(C3=CCCC3)[nH]c12	586883324	ITSZVWXRKFAXKW-UHFFFAOYSA-N	227.267	2.229	0	1	BEAF	
C[C@@H](O)c1ncc(-c2nc3cnccc3[nH]2)s1	587022615	RXCYJEXWHXAZNU-ZCFIWIBFSA-N	246.295	2.135	0	1	BEAF	
COc1cccc2nc(C[C@H](C)N(C)C)[nH]c12	587189401	BVSLYYFOJRIKBT-VIFPVBQESA-N	233.315	2.064	0	1	BEAF	
CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN(C)C	26991024	QKRSXNKJLFBCJR-UKRRQHHQSA-N	247.338	2.069	0	1	BEAF	
O=C(/C=C1\CCc2c(F)cccc21)NC1CC1	27407853	LYPCUQARHBQAMC-CMDGGOBGSA-N	231.270	2.434	0	1	BEAF	
c1ccc2c(c1)OC[C@H](CCc1ncc[nH]1)O2	27738637	LMWVSSDUEFXIER-JTQLQIEISA-N	230.267	2.182	0	1	BEAF	
NC[C@@H](O)c1cccc2c1Cc1ccccc1-2	29333109	MJNJYFSROOMEID-OAHLLOKOSA-N	225.291	2.250	0	1	BEAF	
COC(=O)C1=C(c2ccco2)C[C@@H]2CC[C@@H]1O2	101501297	NPIGZCKXEPXDPK-KWQFWETISA-N	234.251	2.158	0	1	BEAF	
CCN(CC)C(=O)/C=C/c1ccc(O)c(OC)c1	215553517	GESDCMIZBDBCBJ-VQHVLOKHSA-N	249.310	2.282	0	1	BEAF	
OCc1ccc(F)c(-c2nc3cccnc3[nH]2)c1	587140843	SGWVNEIDFLITBV-UHFFFAOYSA-N	243.241	2.256	0	1	BEAF	
CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF	1772599935	YPYWDHXYOCVOMP-KOLCDFICSA-N	241.281	2.497	0	1	BEAF	
O[C@H]1Oc2ccccc2[C@@H](O)/C1=C/c1ccco1	1911573725	HKJQPXWGVAFVDC-ZOAGNIGNSA-N	244.246	2.107	0	1	BEAF	
CC1=C2CC[C@](C)(O)[C@H]2CC2=C(C)C(=O)O[C@H]2C1	2356552338	MDVGVCGUQWWZSM-YDHLFZDLSA-N	248.322	2.500	0	1	BEAF	
CCOC(=O)C=CC=CCCC[C@H](C)O	2356616945	LTHMZLZFQXPZHS-NSHDSACASA-N	212.289	2.213	0	1	BEAF	
CNc1cncc(-c2ccc(F)c(F)c2)n1	61908827	FCCWIGDWBOMIST-UHFFFAOYSA-N	221.210	2.464	0	3	BEAF	
CC1(C)Oc2nc3ccccc3c(O)c2C[C@@H]1O	28253996	PFODDKQREAWOLH-NSHDSACASA-N	245.278	2.015	0	1	BEAF	
CC(C)(c1cccnc1)[C@H](N)c1cccnc1	29550761	COOQBHJUNJAEJS-CYBMUJFWSA-N	227.311	2.454	0	1	BEAF	
Cc1cc(C2=CC[C@H]3CC[C@@H]2N3C)on1	40440276	TUBSNCPTBCMIIM-ONGXEEELSA-N	204.273	2.233	0	1	BEAF	
Cc1ccc(C2=C[C@H]3CNC[C@H](C2)C3)cn1	101576742	BEBIEORUESJWFE-RYUDHWBXSA-N	214.312	2.403	0	1	BEAF	
CS/C=C/C(=O)N(C=O)CCc1ccccc1	139142586	LKCSCOARELCITG-CSKARUKUSA-N	249.335	2.091	0	1	BEAF	
NC[C@@H]1CC[C@]2(N)c3ccccc3CC[C@@H]2C1	169313975	IVGRCHWIUFCWHC-UXIGCNINSA-N	230.355	2.162	0	1	BEAF	
Cc1cc([C@]2(C)COC(N)=N2)c(F)cc1Cl	169698870	PJQSQRBQKOZPGU-NSHDSACASA-N	242.681	2.348	0	1	BEAF	
Fc1cccc(-c2cc(-n3cccn3)ncn2)c1	473088015	HKZPYJDJLRYASP-UHFFFAOYSA-N	240.241	2.468	0	1	BEAF	
CCC[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)C(C)C	587954987	DQPPKIIGRXOGRJ-MRVPVSSYSA-N	233.319	2.257	0	1	BEAF	
CC=CC=C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356387311	OLFYYTGCAAOHGK-LLVKDONJSA-N	246.262	2.312	0	1	BEAF	
COc1ccc2c(c1)c1cc[n+](C)cc1n2C	36287008	DSZQQMUYRCNRKS-UHFFFAOYSA-N	227.287	2.165	0	1	BEAF	in-vivo
CC(=O)N1CCC[C@@H](Cc2ccc(C)cn2)C1	72187760	MMGLKGLMVLHBMB-ZDUSSCGKSA-N	232.327	2.191	0	1	BEAF	
O=C1CCC[C@@H]2C[C@@H]3CCCN4CCC[C@H]([C@@H]34)N12	238776558	YSIGLWCBTULJGG-KYEXWDHISA-N	248.370	2.014	0	1	BEAF	
CC1(C)CC2=C(C(=O)O[C@@]2(C)O)[C@]2(C)C[C@H]2C1	238776882	BCLYZTYBUNEZFV-GFWSLJDESA-N	236.311	2.395	0	1	BEAF	
C[C@@H]1OC[C@@H]2S[C@]3(CCO[C@H]3C)S[C@H]12	255983263	KKEFRICKADNKCV-RXKWGBCNSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
CCCNCCCCNCCCCNCCC	13522154	LNGTXRVVYQFTIC-UHFFFAOYSA-N	243.439	2.136	0	1	BEAF	
CN1CCCC[C@@H]1CC(=O)c1ccco1	13554210	PXJZDYHQTNYCSQ-SNVBAGLBSA-N	207.273	2.337	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3[C@@H]4C[C@H]2[C@H]2[C@H]4C[C@H]3[C@]12C	169338587	PICQZWRBGKFMON-JRMBGMSCSA-N	203.329	2.132	0	1	BEAF	
CNCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21	3975715	CPOOHEFDLFLVBA-RISCZKNCSA-N	247.317	2.384	0	1	BEAF	
Cc1c(O)cc(O)cc1[C@H](C)[C@H](C)OC=O	13335215	XUZKAVLWQWBRNE-APPZFPTMSA-N	224.256	2.071	0	1	BEAF	biogenic
C/C=C(\NC(=O)c1ccccc1Cl)C(=O)O	26024678	YHEDGIFKXKSRGG-MBXJOHMKSA-N	239.658	2.058	0	1	BEAF	
CC1(C)[C@H]2CCC(=O)[C@H]3CC[C@@](C)(O)[C@@H]3[C@H]21	166675292	WGGGLYPWFRDVEK-HPTDNVDKSA-N	222.328	2.399	0	1	BEAF	
CCC[C@@H]1C[C@@H](O)c2ccc(O)cc2O1	299834311	LEJSWGDPLZQSNK-MWLCHTKSSA-N	208.257	2.377	0	1	BEAF	
Cc1ccnc2[nH]c(-c3c(N)cccc3O)nc12	587249793	JSTZUDOPTPVQKQ-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
Nc1cncc(-c2nc3cncc(Cl)c3[nH]2)c1	587254680	UTTSHEIKSKANSG-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
Cc1cccc(/C=C/C2=NNC(=O)CC2)c1	1857534807	SXDSOEDAYAZNPL-AATRIKPKSA-N	214.268	2.274	0	1	BEAF	
C[C@H](c1cc2ccccc2n1C)N(O)C(N)=O	13762764	RWYJZLHQTSAZEC-MRVPVSSYSA-N	233.271	2.009	0	1	BEAF	
Cc1ccc(SCCNCCCN)cc1	27216352	GBSDLJUGYRBAOD-UHFFFAOYSA-N	224.373	2.026	0	1	BEAF	
CCN[C@@H]1CCc2c(ccc(C)c2O)C1	27859823	ACHLWAQSVKUOOJ-LLVKDONJSA-N	205.301	2.167	0	1	BEAF	
COc1cc(/C=C/C(=O)N2CCCC2)ccc1O	38869410	WYTLRQOGWOBAPQ-FNORWQNLSA-N	247.294	2.036	0	1	BEAF	
O=[n+]1[nH]n(-c2ccccc2)c(Cl)c1Cl	377841289	KUOJHQBPLMMNOP-UHFFFAOYSA-N	231.062	2.027	0	1	BEAF	
C[C@H](Cc1nc2cc(F)cc(F)c2[nH]1)N(C)C	587192155	RWLMNLOSNCNKPK-SSDOTTSWSA-N	239.269	2.334	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2ccc(C(=O)O)cc2[nH]1	587258928	MSNKBDQQFUSOGH-SNVBAGLBSA-N	247.298	2.307	0	1	BEAF	
C[C@@H]1CCCCCC[C@@H](O)C=CC(=O)O1	2356416154	KANOICQRSIXTJU-GHMZBOCLSA-N	212.289	2.189	0	1	BEAF	
NC(=O)N(O)Cc1cc2ccccc2s1	29572103	AGYNYQIKNDGVQT-UHFFFAOYSA-N	222.269	2.171	0	1	BEAF	
CC(C)(O)/C=C\c1cc2ccc(=O)oc2cc1O	95912073	WXVMDKWVJWQTEJ-WAYWQWQTSA-N	246.262	2.283	0	1	BEAF	biogenic,in-vitro
CN(C)[C@H]1[C@@H]2CC[C@H](C[C@@H]2O)[C@@H]1c1ccccc1	100839632	WSESHWZVUAAHCK-OWYFMNJBSA-N	245.366	2.491	0	1	BEAF	
Cc1nccc(-c2c[nH]c3ncccc23)n1	220554372	JHPFTFKFJGJVJC-UHFFFAOYSA-N	210.240	2.328	0	1	BEAF	
C[C@@H]1OC[C@@H]2S[C@]3(CCO[C@H]3C)S[C@@H]12	255983261	KKEFRICKADNKCV-BQHMLIOBSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
c1ccc(Cc2cc3c(cn2)CCNCC3)cc1	299852409	RJSBTQXSGIHBAJ-UHFFFAOYSA-N	238.334	2.361	0	1	BEAF	
CSc1ccc(S[C@@H]2CC(=O)N2)cc1	299866388	OTUBZGYWZILVJQ-SNVBAGLBSA-N	225.338	2.347	0	1	BEAF	
O=c1c(O)c(-c2ccco2)oc2cc(O)ccc12	1857551098	ZHFVAULKUXMHAO-UHFFFAOYSA-N	244.202	2.464	0	1	BEAF	
COc1ccc2c(c1)-c1c(ccn1C[C@@H](C)N)C2	13764845	OTCPUISFVUWAGR-SNVBAGLBSA-N	242.322	2.415	0	1	BEAF	
O=C1Nc2cccc(O)c2/C1=C/c1ccc[nH]1	28823439	ITGNBFTVFUSOGU-CLFYSBASSA-N	226.235	2.213	0	1	BEAF	
CCC1(CC)OC(NCc2ccccc2)=NC1=O	28824007	UYIBORRFWIVHQJ-UHFFFAOYSA-N	246.310	2.248	0	1	BEAF	in-vivo
COc1cc(C(=S)NC(C)(C)C)ccc1O	66124243	KOXDGLPAYRVTPT-UHFFFAOYSA-N	239.340	2.464	0	1	BEAF	
C[Si](C)(c1ccccc1)c1ccc(O)cc1	196716851	QXIQBDCQUFEYPC-UHFFFAOYSA-N	228.367	2.215	0	1	BEAF	
Cc1noc(C)c1N1C(=O)c2ccccc2C1=O	299858113	QNIJEBFITQCFAR-UHFFFAOYSA-N	242.234	2.092	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cccc(O)c2[nH]1	586889884	NUPUPJIXRFMMQG-LBPRGKRZSA-N	220.272	2.132	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2nc(Cl)c[nH]c-2n1	587257534	DTBMEOSRLUMOLG-ZCFIWIBFSA-N	239.710	2.004	0	1	BEAF	
C[C@H](OC(=O)C=Cc1ccccc1)[C@@H](C)O	2356557778	BRGBDGARGSNVOD-MNOVXSKESA-N	220.268	2.012	0	1	BEAF	
NC1=NCC[C@]1(c1ccccc1)c1ccccn1	5593592	BUXCXIMTSPEAGF-HNNXBMFYSA-N	237.306	2.129	0	1	BEAF	
CCCOn1c(CC)nc2ccccc21	5883302	OZLGSDGAVJGOOH-UHFFFAOYSA-N	204.273	2.437	0	1	BEAF	
O=C1NC(=O)/C(=C/c2ccccc2)CS1	103288901	UMMAVWCAWOSADO-RMKNXTFCSA-N	219.265	2.053	0	1	BEAF	
CCCCNc1cc(N2CC[C@@H](NC)C2)ccn1	207299880	LXTSAPHWFHGYGW-GFCCVEGCSA-N	248.374	2.092	0	1	BEAF	
O=C(O)CC/C=C/c1ccccc1CO	299829814	VJQGWPRXPTYZQW-ZZXKWVIFSA-N	206.241	2.057	0	1	BEAF	
N[C@@H](N=O)c1ccc2nc(CC3CC3)[nH]c2c1	587959433	NFVCDYNUJAEGEZ-LBPRGKRZSA-N	230.271	2.239	0	1	BEAF	
CC(=O)[C@@H]1CO[C@H](OCCc2ccccc2)[C@H]1C	2356620308	MLZLTBQEUUTTTP-GLQYFDAESA-N	248.322	2.443	0	1	BEAF	
C/C(=C\c1c[nH]c2ccccc12)C(N)=O	103271112	UOHZBQJJEVKYEZ-SOFGYWHQSA-N	200.241	2.057	0	1	BEAF	
Fc1ccc(-c2nnc3ncccc3n2)cc1	26492966	DAYMHSYYQPOVJS-UHFFFAOYSA-N	226.214	2.226	0	1	BEAF	
Cc1cccc(NN2C=N[C@H](C)[C@@H]2C)c1	29328039	SEYHZXPDDSNQTF-MNOVXSKESA-N	203.289	2.443	0	1	BEAF	
C[C@@H]1CC[C@H](OC(=O)Cc2ccncc2)C1	26834151	YRQXIKNMAZJCOC-PWSUYJOCSA-N	219.284	2.356	0	1	BEAF	
CN1C[C@H]2Oc3cc(O)ccc3[C@@]23CCC[C@@H]1C3	27862859	QDIFHGMUGAIVEJ-KMUNFCNLSA-N	245.322	2.279	0	1	BEAF	
CC(C)C1=NCC(=O)N(C)c2ccccc21	66103720	JVDDPMLJHDVXJF-UHFFFAOYSA-N	216.284	2.108	0	1	BEAF	
COc1cc2c(cc1OC)[C@H](C)N(O)C=C2	2356816886	DFEGSAHRPGOIFV-QMMMGPOBSA-N	221.256	2.440	0	1	BEAF	
CC(=O)c1c(O)cc(O)c2c1OC(C)(C)CC2	64485741	XXGMIPQBZCFINX-UHFFFAOYSA-N	236.267	2.404	0	1	BEAF	
O[C@@H](c1nc2ccccc2[nH]1)C1CCOCC1	586915495	DQQPYKZKYGLZKQ-GFCCVEGCSA-N	232.283	2.023	0	1	BEAF	
NC1=Cc2nc3cccc4c3c(c2C1)CC4	587211297	OUXWIAXAJBBEJJ-UHFFFAOYSA-N	208.264	2.189	0	1	BEAF	
Cc1c(F)ccc2nc([C@H]3CC[C@@H]3N)[nH]c12	587247040	SRXXQQKZFPFZQN-CBAPKCEASA-N	219.263	2.215	0	1	BEAF	
Cc1cccc2nc([C@@H](O)C3CCOCC3)[nH]c12	586916689	NIAKYXLYKOHVIC-ZDUSSCGKSA-N	246.310	2.331	0	1	BEAF	
CC(=O)NCCn1c(C)cc2ccccc21	427896	MQGJKBJWXCGVLJ-UHFFFAOYSA-N	216.284	2.086	0	3	BEAF	
C[C@H]1C[C@@](O)(Cc2ccccc2)[C@@H](C)CN1C	13118311	YSGPBYGQFUGPJJ-KCQAQPDRSA-N	233.355	2.320	0	1	BEAF	
CCC(=O)NCC[C@H]1CCc2ccc(O)cc21	13491258	VSEXOFSASGWWMH-LLVKDONJSA-N	233.311	2.338	0	1	BEAF	
O=c1c2c([nH]c3cccc4ncn1c43)CCCC2	1634569	SQPMCAZBOJPKRH-UHFFFAOYSA-N	239.278	2.055	0	1	BEAF	
CCOC(=O)c1cc2n(n1)CNc1ccccc1-2	13757068	WBXBPNDEYXGELR-UHFFFAOYSA-N	243.266	2.110	0	1	BEAF	
C[C@@H]1SC(N(C)c2ccccc2)=NC1=O	103184084	UXLFHJJRWQVOHS-QMMMGPOBSA-N	220.297	2.141	0	1	BEAF	
CC1=C2CC[C@@](C)(O)C2=C[C@@H]2[C@H](C1)OC(=O)[C@H]2C	238763772	CGDGYZBZFFIIQO-YARBFKLUSA-N	248.322	2.356	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn[nH]c1)O2	587396752	OURQZFFGHARNTK-LBPRGKRZSA-N	243.266	2.007	0	1	BEAF	
OCc1ccc2nc(CC3CC3)[nH]c2c1	587959560	PHJGFIDCSNGWAV-UHFFFAOYSA-N	202.257	2.008	0	1	BEAF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@@]2(C)CC[C@H]1O	2356590466	NXIVBEINPTVKFF-IUPBHXKESA-N	248.278	2.355	0	1	BEAF	
O=c1oc2ccccc2n1CCc1ccncc1	16046	XDPIJQXWRKOUBP-UHFFFAOYSA-N	240.262	2.232	0	1	BEAF	
c1ccc2c(c1)C[C@@H]([C@@H]1CN3CCC1CC3)O2	13740327	BFKVAWMWDMHLEZ-HIFRSBDPSA-N	229.323	2.332	0	1	BEAF	
CNC1=Nc2c(OC(C)C)cccc2[C@@H](C)N1	29131431	PGMNDAZLZGOWHP-SECBINFHSA-N	233.315	2.345	0	1	BEAF	
CC/C=C(C(=C/CC)\[N+](=O)[O-])/[N+](=O)[O-]	31896200	CTRFQIDYMJKGFC-KQQUZDAGSA-N	200.194	2.128	0	1	BEAF	
CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1	40892239	RMXOOIQDPYAURR-FZMZJTMJSA-N	246.354	2.211	0	1	BEAF	
NC[C@]12N[C@@H](Cc3ccccc31)c1ccccc12	100660021	BPDAOPLNZXIVQI-HOTGVXAUSA-N	236.318	2.089	0	1	BEAF	
COc1ccc(OC)c2c1[C@H]1CC[C@H]2[C@@H](N)C1	100704426	LQLBCOIFBNVLGR-GUBZILKMSA-N	233.311	2.396	0	1	BEAF	
CCCON1C(=O)COc2ccc(Cl)cc21	103221061	HMODJBIEYMVWPN-UHFFFAOYSA-N	241.674	2.407	0	1	BEAF	
CC[C@@H](C)c1nc2cnc(Cl)[nH]c-2n1	587955859	LOINJCKCCPDPDC-RXMQYKEDSA-N	210.668	2.471	0	1	BEAF	
Cc1ccc(C)c2c1NC(=O)[C@@]21C[C@H](C)C(=O)O1	653901688	COGKBVWBMZEMEA-LKFCYVNXSA-N	245.278	2.034	0	1	BEAF	
CCC[C@@H](CO)CCC=COC(C)=O	2356373548	CHQVRMGUUXUWOP-LLVKDONJSA-N	200.278	2.252	0	1	BEAF	
CC1=CC[C@H]2[C@H]3C(=C(C)C(=O)O[C@H]13)[C@@H](O)C[C@H]2C	2356720869	MAGOGQMIRPDQQJ-NGGRDIAXSA-N	248.322	2.211	0	1	BEAF	
O=C1N[C@@H]2CCCc3ccc(F)cc3[C@H]2O1	26641639	UEVVPMBWDXIMEE-GHMZBOCLSA-N	221.231	2.312	0	1	BEAF	
Cn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N	26573580	XGECVIALSVGJCT-UHFFFAOYSA-N	247.689	2.168	0	1	BEAF	
COc1cc(C)c2c(=O)oc(NC(C)C)nc2c1	27547816	GWYWNPGQCBUNJN-UHFFFAOYSA-N	248.282	2.325	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1[C@@H]2CCC[C@H]1O	26285293	VLNXDCRXDURMEC-UXIGCNINSA-N	232.347	2.185	0	1	BEAF	
NC1=CC=C[CH]N1Cc1cccc(F)c1	2356814429	NYEPFFAVFFBNQT-UHFFFAOYSA-N	203.240	2.159	0	1	BEAF	
O=C1OCC[C@@H]1c1cc2c3c(cccc3n1)CC2	587216267	YFEJYWPUPGEDQA-LLVKDONJSA-N	239.274	2.364	0	1	BEAF	
Cc1cncc2nc([C@@H](O)CC(C)C)[nH]c12	586901068	NZPBGJHYDAWAAY-JTQLQIEISA-N	219.288	2.346	0	1	BEAF	
Cc1cc(Cl)ccc1O[C@H](C)c1nnn[nH]1	95330956	LVBGZOPKCMKNFD-SSDOTTSWSA-N	238.678	2.302	0	1	BEAF	
O=C(O)/C(S)=C/c1c(F)cccc1F	1857637966	KXHZUYFMKRKIKK-YWEYNIOJSA-N	216.208	2.320	0	1	BEAF	
O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1n1cccn1	13737788	OKQSHWYHRRMSSP-LBPRGKRZSA-N	243.222	2.092	0	1	BEAF	
CC(C)(C)C(=O)Sc1cccnc1C(=O)O	169321645	YZMQZDANHIJUAP-UHFFFAOYSA-N	239.296	2.445	0	1	BEAF	
CN1[C@H]2CCC[C@@H]1C[C@H]2OC(=O)c1ccccc1	169330205	ARWACDLWRNGONO-HZSPNIEDSA-N	245.322	2.469	0	1	BEAF	
NC(=O)c1cncc(-c2ccc3[nH]ccc3c2)c1	1239695466	NLDOZURSXZZLFO-UHFFFAOYSA-N	237.262	2.329	0	1	BEAF	
CC(C)c1nccnc1[C@H]1CN2CC[C@H]1C2	13448257	GIAVJPVIVDWZEO-QWRGUYRKSA-N	217.316	2.019	0	1	BEAF	
c1ccc(C(n2ccnc2)n2ccnc2)cc1	28766384	CFUFQYGMVSPEFM-UHFFFAOYSA-N	224.267	2.175	0	1	BEAF	
Cc1cn2c(=O)c3ccccc3nc2s1	1633006	DISCGWZVPNFZMX-UHFFFAOYSA-N	216.265	2.218	0	1	BEAF	
CCN1CC(=O)N(c2c(C)cccc2C)C1=S	27754458	SCCNLEIQXKBXQE-UHFFFAOYSA-N	248.351	2.257	0	1	BEAF	
COc1ccc2c(c1)c1cc[n+](C)c(C)c1n2C	40584354	ZQWOCKNFOGTQHF-UHFFFAOYSA-N	241.314	2.473	0	1	BEAF	
O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12	66100189	SIINIMHTUGVQHA-UHFFFAOYSA-N	245.259	2.441	0	1	BEAF	
CC1=CC(=O)N(CCCCc2ccccc2)C1=O	71296275	IJIWCSDLVXSVSD-UHFFFAOYSA-N	243.306	2.324	0	1	BEAF	
CC1(COc2ccccc2)CC(=O)CC(=O)C1	102893978	XRBILOBFEYWFQT-UHFFFAOYSA-N	232.279	2.394	0	1	BEAF	
NC1=N[C@@H](CCc2ccc(Cl)cc2F)CO1	149152443	LOJKDSCDVGEOFV-VIFPVBQESA-N	242.681	2.125	0	1	BEAF	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CN(C)C2	169319044	HZDTTYPYANLTOU-ITDIGPHOSA-N	231.339	2.404	0	1	BEAF	
CC1=C[C@@]23C=C(C)C[C@@H](O2)[C@@H]2COC(=O)[C@@]23CC1	169536377	YXZRMZMSHRWRLO-MYZSUADSSA-N	246.306	2.374	0	1	BEAF	
C[C@H](O)Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1	586891698	OVTKAGQLWMQRSI-VKHMYHEASA-N	248.179	2.043	0	1	BEAF	
CC[C@@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@H]23	13813623	BSRDYCVTHYSZET-DEKYYXRVSA-N	235.327	2.003	0	3	BEAF	
Cc1cc2c3c(c1)OC(C)(C)C[C@H]3O[C@@H](O)C2	482556	WJLUOWDYLPRKTC-VXGBXAGGSA-N	234.295	2.488	0	1	BEAF	
CC(C)(O)c1ccc2c(c1)C[C@H]1CNC[C@H]2C1	101024646	QSGXLBLODQIGSD-ZYHUDNBSSA-N	231.339	2.163	0	1	BEAF	
CCC(=O)C[C@@H]1C=C[C@@H](C[C@H](O)CC)CN1C	2356529897	VVEWLZHGCXGOCI-RWMBFGLXSA-N	239.359	2.003	0	1	BEAF	
C[C@@H]1[C@@H](O)C2=C(C=C3CC(C)(C)C[C@@H]31)C(=O)OC2	2356721586	JODSFOCIMNCOQW-RLCGTCKNSA-N	248.322	2.213	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CCC2(O)O)C1(C)C	2356732043	TUWWTQRJWLLWJE-OOCWMUITSA-N	224.344	2.396	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](CCC2(O)O)C1(C)C	2356732044	TUWWTQRJWLLWJE-RMPHRYRLSA-N	224.344	2.396	0	1	BEAF	
C=CC=CC=C[C@@H](O)[C@H](O)C=CC=CC	2356806051	ZZRIFTCWAGMQHH-CHWSQXEVSA-N	206.285	2.139	0	1	BEAF	
O=C(O)/C(O)=C/c1nc2ccccc2s1	33815200	MJVDKAAUDHMNPY-ALCCZGGFSA-N	221.237	2.280	0	1	BEAF	
CC(=O)OC/C=C/C1=C(O)C=C(O)CC1	95910686	YNXKQPPRFHRCMI-NSCUHMNNSA-N	210.229	2.154	0	1	BEAF	biogenic,in-vitro
Nc1ncnc2ccc(-c3cccc(F)c3)nc12	148833251	TWTLUQDFSDYZKO-UHFFFAOYSA-N	240.241	2.413	0	1	BEAF	in-vitro
CC(=O)O[C@H]1C[C@]2(C)CC[C@H]1C(C)(C)O2	238751695	LUYHJKNQBUWCNY-SCVCMEIPSA-N	212.289	2.286	0	1	BEAF	
CCC(=O)NCCn1ccc2ccc(OC)cc21	13494144	LFXCOQULPDTFNI-UHFFFAOYSA-N	246.310	2.176	0	1	BEAF	
N#Cc1nc2c(nc1Cl)-c1ccccc1C2=O	34984627	QDQBSVYHEHGORZ-UHFFFAOYSA-N	241.637	2.213	0	1	BEAF	
COc1ccc(/C=C/COC(C)=O)cc1OC	1618818	MVLZLHBOBVWBQS-SNAWJCMRSA-N	236.267	2.280	0	1	BEAF	in-vitro
CCC(=O)N(c1ccccc1)[C@H]1CCN(C)C1	3616602	DIYMOVTXBXIUJN-ZDUSSCGKSA-N	232.327	2.134	0	1	BEAF	
CNC(=O)c1cccc2ccc(OC)cc12	13781822	MSXZENFFONYSRK-UHFFFAOYSA-N	215.252	2.208	0	1	BEAF	
COc1ccc2cnn(C[C@H](C)N)c2c1Cl	29124784	LPGIUUYPHICURE-ZETCQYMHSA-N	239.706	2.046	0	1	BEAF	
CSN1C(=O)OC[C@@H]1c1ccccc1	40565024	RBGYERCOKDHRIC-SECBINFHSA-N	209.270	2.458	0	1	BEAF	
C[C@]1(CCc2cccc(Cl)c2)COC(N)=N1	148459207	HRPWWHKNCIKCGN-LBPRGKRZSA-N	238.718	2.376	0	1	BEAF	
CN1C[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1C2	169367787	JJGGJOXCHDPVTJ-BNOWGMLFSA-N	245.322	2.326	0	1	BEAF	
C[C@H]1CC(=O)NC(=O)N1c1ccc(Cl)cc1	222555837	MXTRKXKBSLBBRP-ZETCQYMHSA-N	238.674	2.175	0	1	BEAF	
CO[C@@H]1CC(=O)O[C@@H](/C=C/c2ccccc2)C1	238772241	ZPAJAUMVWJORSS-FVWNJDPFSA-N	232.279	2.420	0	1	BEAF	
Cc1c(C(N)=O)[nH]c2ccc(F)c(Cl)c12	587630718	BLBYODXRFNASRQ-UHFFFAOYSA-N	226.638	2.368	0	1	BEAF	
Cc1c(F)ccc2c1[C@H](C1[C@@H]3COC[C@@H]13)NCC2	962295241	CMNMVRCUJBHFOP-UEKVPHQBSA-N	247.313	2.213	0	1	BEAF	
CC1(C)[C@H]2C[C@@]3(CCC[C@@H]13)CC[C@]2(O)CO	2356459054	ZUXBRKGTIOZZIR-UNJBNNCHSA-N	224.344	2.336	0	1	BEAF	
C[C@@H](c1nc2ccccc2s1)N(O)C(N)=O	10177	WMWPVPCFNRZCQH-LURJTMIESA-N	237.284	2.127	0	1	BEAF	
c1cncc(C[C@H]2CC3CCN2CC3)c1	3966367	XOXNEDDHVCBSGK-CYBMUJFWSA-N	202.301	2.108	0	1	BEAF	
CC1(C)N=C(c2cccc(O)c2)N([O])C1(C)C	101426096	UAILOKCMIBWGAV-UHFFFAOYSA-N	233.291	2.357	0	1	BEAF	
CN(C)Cc1c(C(C)(C)O)[nH]c2ccccc12	61969047	OCIMTHJBYSLKHV-UHFFFAOYSA-N	232.327	2.457	0	3	BEAF	
CC(=O)[C@H]1C[C@H]2[C@@H](C)C[C@@]1(O)CC2(C)C	2356536190	QUZLUUCOEMSKNH-MVVXRAEJSA-N	210.317	2.399	0	1	BEAF	
COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1	36287011	GKOBEAWUMYEQIP-UHFFFAOYSA-O	227.287	2.463	0	1	BEAF	in-vivo
CC[n+]1cccc2c1CC[C@@H]1CC[C@@H](O)C[C@@H]21	40677021	YJWXSCWKVFHACU-OUCADQQQSA-N	232.347	2.185	0	1	BEAF	
C=C(NC(C)=O)c1nc2ccc(C)c(C)c2[nH]1	587202278	DQYCOIIODQRXMT-UHFFFAOYSA-N	229.283	2.287	0	1	BEAF	
Cc1ccc2[nH]c(-c3ccc(CO)cc3)nc2n1	586895652	RPOBUJUFSHVOFJ-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
CC[C@@H]1OCCC[C@H]1c1nc2cncnc2[nH]1	586911003	JSMDAPAXUMMERH-SCZZXKLOSA-N	232.287	2.026	0	1	BEAF	
O=C1CCC[C@]2(c3ccccc3)OCCCN12	3636669	JAYUUVKVDZGYBL-CQSZACIVSA-N	231.295	2.272	0	1	BEAF	
COc1ccc2cccc(CCC(N)=O)c2c1	13781823	OFYMNOMHPRMYHX-UHFFFAOYSA-N	229.279	2.266	0	1	BEAF	
c1ccc2c3c(ccc2c1)O[C@@H](C1=NCCN1)C3	13805912	MUJUFNFDJQUVPB-CQSZACIVSA-N	238.290	2.145	0	1	BEAF	
CC(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C	1649955	IFBGBXGWLLDOKX-UHFFFAOYSA-N	226.316	2.422	0	1	BEAF	
COc1c2c(c3c(c1OC)CN(C)CC3)CCC2	33826947	IINISPUTCUJKPY-UHFFFAOYSA-N	247.338	2.180	0	1	BEAF	
C1=C(c2cccnc2)C[C@@H]2CNC[C@@H]1C2	103064448	RCSZDVCUNQPLHO-GHMZBOCLSA-N	200.285	2.094	0	1	BEAF	
N[C@H]1[C@@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@]12c1ccccc1	299815323	OPWWFTVBORMGFH-NLXZCXIUSA-N	237.346	2.413	0	1	BEAF	
Cc1ccc2c(c1)C1=NCCCN1S2	299864112	LYNRUKUVURBZRN-UHFFFAOYSA-N	204.298	2.468	0	1	BEAF	
CC[C@H](C)[C@@]1(C)c2c(cnn2C)CCN1C	963954805	LVLWFLRKARTCMY-GWCFXTLKSA-N	221.348	2.169	0	1	BEAF	
Cc1cc(O)c2c(c1Cl)OC(C)(C)[C@H](O)C2	2356436210	FMIVJCUEUUSEGG-SECBINFHSA-N	242.702	2.428	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](CO)[C@@H](C)CC	2356538291	ZOKXIFXOULCJPE-JQWIXIFHSA-N	225.332	2.032	0	1	BEAF	
O[C@H]1CN=C2CCCc3c2n(c2ccccc32)C1	2480463	MULLBSJCTTXDJK-JTQLQIEISA-N	240.306	2.141	0	1	BEAF	
Nc1ccc2cccc(NC(=O)C3CC3)c2n1	43070447	IECMFURJPKQLDH-UHFFFAOYSA-N	227.267	2.166	0	1	BEAF	
CCCC/C=C\CCOC(=O)[C@H](O)CC	95579689	HOOHHHJKTJAIBB-SKVAFPRGSA-N	214.305	2.437	0	1	BEAF	
CCCNc1nc2ccsc2c(=O)n1CC	299870435	WGMGJOBVFGMWCP-UHFFFAOYSA-N	237.328	2.300	0	1	BEAF	
Cc1c(CC(=O)O)nc2cccc3c2c1CC3	587215907	WQCGGKKMTSGRSQ-UHFFFAOYSA-N	227.263	2.269	0	1	BEAF	
N[C@H](COc1c(Cl)cccc1Cl)N=O	957586846	UPKHDWKUUDFOAR-ZETCQYMHSA-N	235.070	2.423	0	1	BEAF	
O=c1c(O)c(-c2ccco2)oc2ccc(O)cc12	1857558862	UZMINAMXTYSFAK-UHFFFAOYSA-N	244.202	2.464	0	1	BEAF	
C[C@@H]1[C@H](O)C=C2[C@@H]3CC(C)(C)C[C@@H]3[C@@H](O)[C@]21C	2356721863	QRVSAVYBBHXMDC-RDRQHUDQSA-N	236.355	2.357	0	1	BEAF	
CC(C)(O)[C@H]1Cc2cc(O)cc(Cl)c2O1	2356811502	BPEWNPICTHETIQ-SECBINFHSA-N	228.675	2.120	0	1	BEAF	
COc1cc2c(cn1)[C@H]1[C@H](CC2)CCN1C	72190050	MMHQNOZJLLYHKX-NOZJJQNGSA-N	218.300	2.029	0	1	BEAF	in-vivo
CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/[C@H](C)O	14587624	YTPJSSUCMUKHHN-ULUCOWRSSA-N	210.317	2.277	0	1	BEAF	
NC1=N[C@@H](Cc2ccc3ccccc3c2)CO1	169698825	JBOOBWYJIKVHOY-ZDUSSCGKSA-N	226.279	2.096	0	1	BEAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3C=C[C@]2(C)C(=O)CC1	5104294	YLALMLJTDMQZFT-HMYIPDOQSA-N	246.306	2.420	0	1	BEAF	biogenic
NC(=O)N(O)[C@H]1COc2ccc3ccccc3c21	13760606	VXAMNSXEWXFJSU-JTQLQIEISA-N	244.250	2.043	0	1	BEAF	
CCN1c2cccc(Cl)c2C[C@@H]1C1=NCCN1	28015051	FADQQDNLBYLDIQ-GFCCVEGCSA-N	249.745	2.093	0	1	BEAF	
CC(C)(O)c1ccc2c(c1)C[C@@H]1CNC[C@H]2C1	28474657	QSGXLBLODQIGSD-CMPLNLGQSA-N	231.339	2.163	0	1	BEAF	
COCCNc1nc(C)nc2sc(C)cc12	34858528	GONZJWYTNWQIQD-UHFFFAOYSA-N	237.328	2.366	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@H]12)[C@@H]43	100779657	WLRHPKXUDFBEPM-CQROYNQRSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
C[C@]1(c2cc(F)cc(Cl)c2)COC(N)=N1	169698861	YECZZYIYWIBYHE-SNVBAGLBSA-N	228.654	2.039	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@@H]1NCCC[C@@H]1C2	299829325	JFXHPCAKMLEPSV-AMIZOPFISA-N	217.268	2.012	0	1	BEAF	
O=c1ccc2c(-c3ccc(O)cc3)nccc2[nH]1	13731323	YUDVUOLTNNJZBT-UHFFFAOYSA-N	238.246	2.296	0	1	BEAF	
Cc1ccc2[nH]ccc2c1O[C@H](C)C1=NCCN1	27715456	FXUFPWLBKKVRAS-SNVBAGLBSA-N	243.310	2.245	0	1	BEAF	
COCc1ccccc1[C@H]1Cc2nccn2C1	40891548	VLRKQMQYVWMCDX-LBPRGKRZSA-N	228.295	2.369	0	1	BEAF	
CNC(=O)C12CCC3C[C@@H](C[C@H](C3)C1)C2	100813751	ZTXZYLSLWKJSFU-ZRZGDYATSA-N	207.317	2.339	0	1	BEAF	
CCCCNC(=S)N1CCc2cccnc21	169319366	MQNGIUAJFLMTMH-UHFFFAOYSA-N	235.356	2.119	0	1	BEAF	
Oc1cc2c(Br)ccnc2[nH]1	957569715	KMPBBYBGHQWXOI-UHFFFAOYSA-N	213.034	2.031	0	1	BEAF	
COc1ccc2c(c1)[C@@H]1CCCN1CC2	1772656085	XRXHNMAIEJGUEL-ZDUSSCGKSA-N	203.285	2.388	0	1	BEAF	
CCC=CCC=CCCCOS(=O)(=O)O	2356555088	IUFFPMSLKYCSDC-UHFFFAOYSA-N	234.317	2.499	0	1	BEAF	
CCCC[C@H]1CCc2n[nH]c(C(=O)O)c2C1	36387423	BWPVSZVQNFCQRV-QMMMGPOBSA-N	222.288	2.403	0	3	BEAF	
CN1CCOCC12C1CC3CC(C1)CC2C3	26987381	QUHRYIAHSALUPF-UHFFFAOYSA-N	221.344	2.143	0	1	BEAF	
COC(=O)c1cncn1[C@@H]1CCc2ccccc21	29055147	UCAWPWXJHGVRBV-GFCCVEGCSA-N	242.278	2.205	0	1	BEAF	
O=C(C=Cc1ccccc1)N1CCCCC1=O	2356436785	ZRSPPDNPJCRTRU-UHFFFAOYSA-N	229.279	2.239	0	1	BEAF	
CC1=C2[C@H](C=C3CCC[C@H](C)[C@]3(C)[C@@H]2O)OC1=O	2356588515	XGWYTVVEGPJXCK-BUWBAVOPSA-N	248.322	2.356	0	1	BEAF	
CC/C=C\C=C/C=C\C[C@H](O)[C@H](C)NC	238783678	FBZBBGIIXCYNND-KYRCBWCVSA-N	209.333	2.424	0	1	BEAF	
CNc1c(F)cccc1-c1nc2ncc[nH]c-2n1	587135976	UEHUHSXYGKFFLB-UHFFFAOYSA-N	243.245	2.152	0	1	BEAF	
Cc1nccc2[nH]c(-c3cccc(CN)c3)nc12	587246973	REQMNRHNWGPZQD-UHFFFAOYSA-N	238.294	2.392	0	1	BEAF	
CCc1cc(NCc2ccoc2)c(=O)[nH]c1C	5887319	NDPNEMJSWSUSTC-UHFFFAOYSA-N	232.283	2.451	0	1	BEAF	
c1ccc(-c2ccoc2)c(OCC2=NCCN2)c1	13437832	JJNCVWTXKJXARP-UHFFFAOYSA-N	242.278	2.327	0	1	BEAF	
C=C=CCOc1ccc(/C=C/C(=O)OC)cc1O	28705312	LIDATSADEXOKDT-SOFGYWHQSA-N	246.262	2.298	0	1	BEAF	
COc1c2occc2cc2cc(N)c(=O)oc12	40834381	YFAQAXXPQHHTHA-UHFFFAOYSA-N	231.207	2.130	0	1	BEAF	in-vivo
COC(=O)C1=C(O)CCCC(CCC(C)=O)=C1	102933276	RXJPJSXRVNADKQ-UHFFFAOYSA-N	238.283	2.451	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2c(Cl)ccnc2[nH]1	586885950	DNJBEPIETZIHIE-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
NCc1cc(Oc2ccc3[nH]ccc3c2)ncn1	1857591840	VDHSAAZKTVSTIT-UHFFFAOYSA-N	240.266	2.209	0	1	BEAF	
CC1=C2CC3=C(CO)[C@@H]4C[C@@H]4[C@@]3(C)C=C2OC1=O	2356680644	PLVKLASSLIRTSB-CCUNJIBTSA-N	244.290	2.092	0	1	BEAF	
C[C@@H](CO)CCCc1ccc2c(c1)OCO2	2356744346	XTZCUMHDZXLQOU-SNVBAGLBSA-N	222.284	2.366	0	1	BEAF	
CCN1C[C@@H]2C[C@@H]1CN2c1ccc(Cl)nc1	100068307	CRVWNRYOWGWTTK-MNOVXSKESA-N	237.734	2.018	0	1	BEAF	
CN1CC[C@]2(C)c3ccccc3N(C)[C@@H]12	39367731	KLJZEHNRALYISE-CHWSQXEVSA-N	202.301	2.056	0	1	BEAF	
Cc1nc(O)c2nc(-c3cccnc3)sc2n1	299855900	BWHNYIQRQPEEEZ-UHFFFAOYSA-N	244.279	2.162	0	1	BEAF	
CC[C@]1(C)C[C@@H]1c1nc2cncnc2[nH]1	586885915	AKTRRQCUSAFHES-RDDDGLTNSA-N	202.261	2.257	0	1	BEAF	
Cc1nc(C)c(Cc2nc3cnncc3[nH]2)s1	587011323	JOOSASGWOLHSBD-UHFFFAOYSA-N	245.311	2.017	0	1	BEAF	
Cc1cncc2nc(-c3cnc(Cl)nc3)[nH]c12	587085907	NKKALBAEJMZGPR-UHFFFAOYSA-N	245.673	2.377	0	1	BEAF	
OCc1ccc2nc(CCOCC3CC3)[nH]c2c1	587783615	WYDHMUUZHACVGR-UHFFFAOYSA-N	246.310	2.024	0	1	BEAF	
O[C@H]1CCC2=C(C1)C[C@@H](N1CCCCC1)C2	169343091	CKBBOXSCVJQABJ-KBPBESRZSA-N	221.344	2.476	0	1	BEAF	
CCCN(CCC)[C@@H]1CCc2n[nH]cc2C1	13742645	GLKCCTUKWPNZKT-GFCCVEGCSA-N	221.348	2.389	0	1	BEAF	
O=c1c(CN2CCCC2)c(O)oc2ccccc12	5731625	GSVYMDDJUWQUAY-UHFFFAOYSA-N	245.278	2.094	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)[C@@]1(C)CO	13372860	PEYLVIRXSYMEHY-NIDFBQPUSA-N	238.371	2.438	0	1	BEAF	biogenic
COC(=O)c1ccc(C(C)C)c(O)c1OC	238765990	NYCNVIRWOMOART-UHFFFAOYSA-N	224.256	2.311	0	1	BEAF	
CC(C)(C)N1C(=O)C=C(c2ccccc2)[S@]1=O	1857550375	YCBZAAMQWNPNCB-QGZVFWFLSA-N	249.335	2.332	0	1	BEAF	
Clc1ccc2c3c1SCCN3CCNC2	1911576373	BDAIQBLBWRXCSS-UHFFFAOYSA-N	240.759	2.355	0	1	BEAF	
O=C(O)CCC=Cc1ccccc1CO	2356571578	VJQGWPRXPTYZQW-UHFFFAOYSA-N	206.241	2.057	0	1	BEAF	
FCc1nc2nc(Cl)c(Cl)nc2[nH]1	5502366	GRXXCJLDEJFMCU-UHFFFAOYSA-N	221.022	2.129	0	3	BEAF	
CNC(=S)N1C[C@H](C)C(c2ccc(C)cc2)=N1	64510599	OZLHGBDIEOEQAN-JTQLQIEISA-N	247.367	2.155	0	1	BEAF	
O=C1NC(=O)N(c2ccccc2)[C@@H]2CCCC[C@H]12	140522203	QWJDIIQQWOBWDO-NWDGAFQWSA-N	244.294	2.302	0	1	BEAF	
CC[C@H](C[C@H]1COC(N)=N1)c1ccccc1F	148458485	GZWKCRUNYXAWGK-ZJUUUORDSA-N	236.290	2.423	0	1	BEAF	
CNc1nc(C)nc2[nH]c3ccc(O)cc3c12	221386743	MUEJHMHUTYCOJV-UHFFFAOYSA-N	228.255	2.167	0	1	BEAF	
Oc1ncnc2[nH]c(-c3ccoc3C3CC3)nc12	586901090	IXWJVZKKNUEUCT-UHFFFAOYSA-N	242.238	2.196	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2c(N)ccnc2[nH]1	586908180	BXMOTXCDALQCJG-WPRPVWTQSA-N	246.314	2.213	0	1	BEAF	
C/C=C/C=C/c1ccc2c(O)nc(O)nc2n1	587560455	BSTXQFFQPOOSAH-MQQKCMAXSA-N	229.239	2.025	0	1	BEAF	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C[C@H]2N=O	957671160	CXUTXARSYVLHST-ONOSFVFSSA-N	211.261	2.422	0	1	BEAF	
COc1ccc(C[C@H]2OC(=O)C[C@@H]2C)cc1	2356702516	HLWYNGDJDSHCPG-JOYOIKCWSA-N	220.268	2.189	0	1	BEAF	
CSc1c[nH]c(-c2nc(SC)c[nH]2)n1	26989447	ONTQNTYEQJRELJ-UHFFFAOYSA-N	226.330	2.244	0	1	BEAF	
O[C@@H]1CC[C@@H]2CCc3ncccc3[C@@H]2C1	26272678	IBCCJGHDALNDQW-CKYFFXLPSA-N	203.285	2.272	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@@H]3CN4CCCC[C@H]4N1[C@H]23	2356393038	XKOXVHSFQDMHOU-KYEXWDHISA-N	248.370	2.219	0	1	BEAF	
CCCC[C@H](O)c1ccc(C(=O)[C@H](C)O)o1	2356797487	NZGDRZXMYZMHPM-IUCAKERBSA-N	226.272	2.067	0	1	BEAF	
NC[C@]1(CC(=O)O)CC[C@@H](c2ccccc2)C1	33975789	RKZPSXQBIYRWAK-TZMCWYRMSA-N	233.311	2.374	0	1	BEAF	
O=C(O)/C(O)=C/c1nc2ccc(Cl)cc2o1	40753143	UCELEGPFYRWQJB-DAXSKMNVSA-N	239.614	2.465	0	1	BEAF	
CCCN1CCc2cc(OC)c(O)cc2C1	40379954	QQSBDXLKDRAOSX-UHFFFAOYSA-N	221.300	2.169	0	1	BEAF	
Cc1cncc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c12	587962078	HVGNSBUDSHCRDI-ZJUUUORDSA-N	243.310	2.424	0	1	BEAF	
O=C1C(O)=C(c2cccs2)[C@H]2CCCN12	1857651150	BDRUSQUFTGYHNB-SSDOTTSWSA-N	221.281	2.022	0	1	BEAF	
Cc1cc2nn([C@@H]3CCCO3)nc2cc1C	5822718	HNXREWONHFFYJK-LBPRGKRZSA-N	217.272	2.357	0	1	BEAF	
CC(C)Oc1ccc2c(c1)CC[C@@]1(CN=CN1)C2	13743734	XXCYHDQGTVULPM-HNNXBMFYSA-N	244.338	2.333	0	1	BEAF	
C1=C(Cn2ccnc2)c2cccnc2CC1	13808186	DVAOHPCQHIOCSM-UHFFFAOYSA-N	211.268	2.308	0	1	BEAF	in-vivo
C/C(=C(/C)c1cc[n+](C)cc1)c1cc[n+](C)cc1	1631831	LBXRDCKWPGMWSE-BUHFOSPRSA-N	240.350	2.286	0	1	BEAF	
CC/C=C\C[C@H]1[C@H](O)CC[C@@H]1CC(=O)OC	103179952	OOYCGMQJIWHWHA-QKPYMPQASA-N	226.316	2.293	0	1	BEAF	
COC(=O)Cc1cnc2cccc3c2c1CC3	587214626	UDASSTIABIQYTB-UHFFFAOYSA-N	227.263	2.049	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@H]3CC[C@@H]3N)nc2c1	587246417	ITLCIGYYMIXDKR-CBAPKCEASA-N	219.263	2.215	0	1	BEAF	
CCCCCc1ccc2c(O)nc(O)nc2n1	587561865	VSOHIEVBWSLPAU-UHFFFAOYSA-N	233.271	2.169	0	1	BEAF	
Fc1ccc2c(c1)C1=NCCN1C(=S)S2	1857544820	DRSAJGBPIBDTMY-UHFFFAOYSA-N	238.312	2.279	0	1	BEAF	
S=C1Sc2ccccc2C2=NCCN12	1857596944	RBWKPQSLRCNQCK-UHFFFAOYSA-N	220.322	2.139	0	1	BEAF	
CCC[C@@H]1C[C@H](C=COC(C)=O)C=C[C@@H]1O	2356374461	WTLRXUDXUDRVAR-XQQFMLRXSA-N	224.300	2.417	0	1	BEAF	
CC(=O)c1c(C)cc2cc(O)cc(O)c2c1O	13307185	MUWYBCVOKHQYED-UHFFFAOYSA-N	232.235	2.468	0	1	BEAF	biogenic,in-vitro
O=C1CC[C@H](n2cc(-c3ccccc3)nn2)C1	66252167	KGKWCGYBROPHIH-NSHDSACASA-N	227.267	2.239	0	1	BEAF	
Oc1c2c(nc3nc4ccccc4n13)CCCC2	138755251	KVNVIBLTMGLFFO-UHFFFAOYSA-N	239.278	2.467	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc3c(cc2[nH]1)OCCCO3	586916818	FSZNNASTLMSGRY-JVXZTZIISA-N	246.266	2.184	0	1	BEAF	
N[C@@H](N=O)c1ccccc1OC(F)(F)F	957618011	FLUSHEGYPMPPGH-ZETCQYMHSA-N	220.150	2.309	0	1	BEAF	
C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)O	2356549085	QTSUEJKYNHAMDW-SSDOTTSWSA-N	233.223	2.093	0	1	BEAF	
COc1cc(/C(=C/Cl)CO)c(O)cc1C	13386338	QOJGUCCVEJCGRJ-VMPITWQZSA-N	228.675	2.281	0	1	BEAF	
CCC(=O)[C@H]1[C@@H](CC)C[C@@H]2CC[C@H]1N2C	13736161	PJJUIEUCPSGLBV-KQXIARHKSA-N	209.333	2.474	0	1	BEAF	
CC(C)(C)Nc1ncnc2c1ncn2CC1CC1	26946273	JWLQOLFEUDHNGE-UHFFFAOYSA-N	245.330	2.447	0	1	BEAF	
CCc1[nH]c2ncc(Cl)cc2c1C1=NCCN1	28871728	OMCWDHBXVZZPTC-UHFFFAOYSA-N	248.717	2.129	0	1	BEAF	
CCCc1cn(-c2ccc3[nH]ncc3c2)nn1	66076585	OPPTYLPEYBJXSL-UHFFFAOYSA-N	227.271	2.096	0	1	BEAF	
COc1cccc(-c2nc(=O)ss2)c1	95591785	PKKHTRJPWLUDCT-UHFFFAOYSA-N	225.294	2.240	0	1	BEAF	
CC1(C)OC(=O)C[C@@H]1c1nc2ccccc2[nH]1	586910770	QAFKBXXYARURTM-MRVPVSSYSA-N	230.267	2.372	0	1	BEAF	
COC(=O)C[C@@H](O)CCCCCCC[C@H](C)O	13485466	SEZWPDNGTCYOOK-RYUDHWBXSA-N	246.347	2.022	0	1	BEAF	biogenic
NC(=O)N(O)[C@@H]1COc2c1ccc1ccccc21	13760603	RZIXULQOGAETTQ-LLVKDONJSA-N	244.250	2.043	0	1	BEAF	
c1ccc2c3c(ccc2c1)O[C@H](C1=NCCN1)C3	13805911	MUJUFNFDJQUVPB-AWEZNQCLSA-N	238.290	2.145	0	1	BEAF	
CNc1nc(C)nc2c(-c3ccccc3)cnn12	40393478	UDXYSPJHGCHOMT-UHFFFAOYSA-N	239.282	2.141	0	1	BEAF	
CC(C)COc1cccc2occ(CO)c(=O)c12	49853434	RRBIJGISVJOUEV-UHFFFAOYSA-N	248.278	2.320	0	1	BEAF	
c1csc([C@H]2CN3CCSC3=N2)c1	71282070	MPJAJMDNZRZOFM-SSDOTTSWSA-N	210.327	2.208	0	1	BEAF	
O=c1c(O)cccn1Cc1cccc(Cl)c1	96173253	VIWSANOEUHNZFR-UHFFFAOYSA-N	235.670	2.256	0	1	BEAF	
NCCOc1ccc(Cc2ccc(O)cc2)cc1	473168926	LRIDZOOCYXCOKE-UHFFFAOYSA-N	243.306	2.321	0	1	BEAF	
CN(C)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587874524	FAOOPYGAGJKONV-UHFFFAOYSA-N	247.229	2.325	0	1	BEAF	
Cc1cc(-c2ccc(F)cc2)n(O)c(=O)c1	1772588334	FGPLEHXCXTVOFV-UHFFFAOYSA-N	219.215	2.200	0	1	BEAF	
N[C@H]1CC[C@@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1	1857538037	ZTKCSLQDGIDFQN-FSNAAORZSA-N	242.366	2.184	0	1	BEAF	
CC[C@@H](O)CCC=C[C@H](C)CC(=O)OC	2356611595	CALVKRPXUXOBQH-WDEREUQCSA-N	214.305	2.293	0	1	BEAF	
CC(C)(C)C(=O)COc1cccc2nonc12	40700	CHDBJQGKKWWBSU-UHFFFAOYSA-N	234.255	2.217	0	1	BEAF	
CCCN1CCO[C@@H](c2ccc(F)c(O)c2)C1	28957396	GGNXXNYKGWVORA-CYBMUJFWSA-N	239.290	2.315	0	1	BEAF	
CCOc1nnnc2c1sc1nc(C)ccc12	29393540	DXRKSBCVXIHKSI-UHFFFAOYSA-N	246.295	2.342	0	1	BEAF	
COc1cc([C@H](O)c2ccccc2)ccc1O	38313469	FOCQSEWISNKCNZ-CQSZACIVSA-N	230.263	2.483	0	1	BEAF	
C/C=C1\OC(=O)c2c1ccc(OC)c2OC	40845612	TWRVIBBQOKJIPK-YWEYNIOJSA-N	220.224	2.235	0	1	BEAF	
Cc1cc(/N=c2\ssnc2Cl)n[nH]1	59201420	QJQUWLCLTZUIIK-VURMDHGXSA-N	232.721	2.122	0	1	BEAF	
Cc1ccccc1C(=O)Nc1ncco1	299831177	AOHDLSUTHMEAMN-UHFFFAOYSA-N	202.213	2.235	0	1	BEAF	
CC1=CC[C@](C)([C@@]2(C)CCC(=O)O2)C[C@H]1O	2356325789	ZZSQTJIXLRIEOU-KGYLQXTDSA-N	224.300	2.189	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C=C[C@]3(C)[C@H]2C1	2356513202	VTWIQPRUISOYRS-STAGSXQKSA-N	234.339	2.278	0	1	BEAF	
CCCCN(C(=O)C(C)C)c1ncco1	39246431	BXGIGCLJUGBLPJ-UHFFFAOYSA-N	210.277	2.464	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cccc(C(=O)O)c2[nH]1	587258714	JEDIDHWFHYHFRS-SNVBAGLBSA-N	247.298	2.307	0	1	BEAF	
c1ccc(-c2noc3c2CCNCC3)cc1	1857760036	UGGSIBJSTHGULJ-UHFFFAOYSA-N	214.268	2.030	0	1	BEAF	
CC1(C)C(=O)N(c2ccc(Cl)cc2)C1=O	29134330	AECTUDIMXRACDO-UHFFFAOYSA-N	223.659	2.239	0	1	BEAF	
Cc1noc2cc3c(cc12)[C@@H]1CNC[C@@H]3C1	101031207	KGPHVDWVHJLNAH-IUCAKERBSA-N	214.268	2.310	0	1	BEAF	
Cc1ccc(COC(=O)n2cccn2)cc1	299830931	ZNKSVTLHTWUOQQ-UHFFFAOYSA-N	216.240	2.376	0	1	BEAF	
Fc1ccccc1CCc1nc2cnncc2[nH]1	587150457	QQJDCERLUJKLNT-UHFFFAOYSA-N	242.257	2.277	0	1	BEAF	
C[C@H](CCc1nc2cccnc2[nH]1)CC(=O)O	587962573	GEUOKWXZHBAWFL-MRVPVSSYSA-N	233.271	2.001	0	1	BEAF	
O=C1CN2[C@@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(F)cc1)C3	100846410	QDDIKUPXWGQLSU-BHPKHCPMSA-N	245.297	2.345	0	1	BEAF	
CCCCCCN1C[C@H]2C[C@@H](CN(C)C2)C1	100878915	CESHXNLVJSXQBO-KBPBESRZSA-N	224.392	2.450	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)C/C=C/[C@](C)(O)CO	70455031	NWCZPRKNIWRXKX-QRADQNSGSA-N	236.355	2.358	0	1	BEAF	biogenic,in-vitro
CC(=O)Nc1cccc(Nc2cnccn2)c1	72132572	OXEGSHBRGZZXMC-UHFFFAOYSA-N	228.255	2.179	0	3	BEAF	
COc1c(O)ccc2c3c(c(=O)oc12)CCCC3	40421268	LYZONZZZHMCKPP-UHFFFAOYSA-N	246.262	2.386	0	1	BEAF	
Cc1ccccc1[C@@H](C)OC1=NCCN1	45254597	NGYGSYPEYBVPQK-SNVBAGLBSA-N	204.273	2.032	0	1	BEAF	
Cc1nc(O)c2nc(-c3ccco3)sc2n1	299867545	YFMWPSIVXGANNX-UHFFFAOYSA-N	233.252	2.360	0	1	BEAF	
COc1cc2nc([C@H](C(C)C)N(C)C)[nH]c2cn1	587198510	HQMSQTKHHGUAIK-LBPRGKRZSA-N	248.330	2.225	0	1	BEAF	
c1coc(-c2ccccc2NCC2=NCCN2)c1	13438336	DCUZNLXOAOSQBG-UHFFFAOYSA-N	241.294	2.360	0	1	BEAF	
O=C(c1ccc(O)cc1)c1cc(O)cc(O)c1	26569797	QXRGOOONSJPVAX-UHFFFAOYSA-N	230.219	2.034	0	1	BEAF	
O=C1c2cc(Cl)ccc2OC[C@H]1n1cccn1	27328004	CUPTVZUPARZQLT-SNVBAGLBSA-N	248.669	2.353	0	1	BEAF	
CN[C@@]12CC[C@@H](CN)C[C@@H]1CCc1ccccc12	29570724	QIQULVBMGCYJCX-INWMFGNUSA-N	244.382	2.423	0	1	BEAF	
O=C(Cc1cc(O)cc(O)c1)c1ccc(O)cc1	36457154	OQYZHGAYVSAUQG-UHFFFAOYSA-N	244.246	2.229	0	1	BEAF	
O[C@@H]1CCC[C@@H]2c3cccnc3CC[C@H]21	58541605	IREZDVNAXQWVTB-IRUJWGPZSA-N	203.285	2.272	0	1	BEAF	
C1=C(c2cccnc2)[C@@H]2CC[C@@H](CC1)N2	100025337	BACMDOCEIHERJI-YPMHNXCESA-N	200.285	2.379	0	1	BEAF	
Clc1ccc2c(n1)CC[C@]21C[C@H]2CC[C@H]1N2	141067333	WHUNCWUSPHKGSY-DYLAAIIWSA-N	234.730	2.443	0	1	BEAF	
CC=C[C@@H]1OC(=O)C(C)(C)C(=O)C1(C)C	2356613315	GXSBHXOJAAYYKJ-QMMMGPOBSA-N	210.273	2.109	0	1	BEAF	
CC(=CCO)c1ccc(CC(C)C)c(=O)o1	2356792893	GXWKLPJDISLIRF-UHFFFAOYSA-N	222.284	2.234	0	1	BEAF	
CCc1nc2cccc(CCCNC(C)=O)c2o1	27211076	UGHYQTDENFVMRW-UHFFFAOYSA-N	246.310	2.459	0	1	BEAF	in-vivo
CN(C)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]2O)[C@@H]1c1ccccc1	27547528	WSESHWZVUAAHCK-XFIYOXNOSA-N	245.366	2.491	0	1	BEAF	
c1ccc2c(c1)CC[C@@H]1[C@@H]2N=C2SCCN21	28768117	JKOXYKRKFOMZGF-VXGBXAGGSA-N	230.336	2.461	0	1	BEAF	
N=C(N)Oc1ccc(Oc2ccc(O)cc2)cc1	40836113	VSBIFAPBKFYOBQ-UHFFFAOYSA-N	244.250	2.457	0	1	BEAF	
CO[C@H](CN(C)N)c1cccc2ccccc12	64499488	COFSUSWVAOUKIZ-CQSZACIVSA-N	230.311	2.333	0	1	BEAF	
COc1cc(/C=C/c2ccco2)oc(=O)c1	82150012	HRSLPCPLMOACJK-SNAWJCMRSA-N	218.208	2.412	0	1	BEAF	
Clc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1	100056377	CYWXRIUWSBKQSY-AXFHLTTASA-N	208.692	2.343	0	1	BEAF	
CO[C@]12CC[C@]3(C)[C@H](CCC[C@@]3(CO)O1)C2	100806526	ZPXJFNYNIFVWHG-FVCCEPFGSA-N	226.316	2.081	0	1	BEAF	
CCC[C@H]1[C@@H]2CC[C@H](C2)[C@H]1NC1=NCCO1	101218983	IPQYPIRIGUBUAF-WISYIIOYSA-N	222.332	2.177	0	1	BEAF	
Cc1ccc(C)c2[nH]c(C3(O)CCOCC3)nc12	586912744	GKMNYCGDCRIKPJ-UHFFFAOYSA-N	246.310	2.178	0	1	BEAF	
Nc1c(O)[nH]c2ccc(Br)cc12	957575436	PMTGYLFXWFSHLK-UHFFFAOYSA-N	227.061	2.218	0	1	BEAF	
C=C1NC(=O)c2cc(Br)ccc2N1	957575759	PBZJGIOZMYPULT-UHFFFAOYSA-N	239.072	2.076	0	1	BEAF	
[O-][N+]1=Cc2ccccc2[C@@H](O)C12CCCCC2	3929039	WEOPEQDYGKXYHA-CYBMUJFWSA-N	231.295	2.366	0	1	BEAF	
CCCCCC[C@@H]([C@H](C)O)n1ccnn1	12405531	TZLUBGSAPXMWLX-QWRGUYRKSA-N	211.309	2.170	0	1	BEAF	
COc1cc(C(=O)C[C@H]2CCCN2C)ccc1O	14688965	LBNRVYIIEPDWHO-LLVKDONJSA-N	249.310	2.068	0	1	BEAF	
CCOc1cc(C)[n+]([O-])c(-c2cccc(C)n2)c1	34413956	UNTAEVDODOLIOM-UHFFFAOYSA-N	244.294	2.398	0	1	BEAF	
C/C(=C\CN1CCOCC1)c1ccccc1	73163922	PTCIZAOHRLMLKD-NTUHNPAUSA-N	217.312	2.422	0	1	BEAF	
Clc1nccnc1C1=CC[C@H]2CC[C@H]1N2	100814779	TXQUCRCFAJJPQL-IONNQARKSA-N	221.691	2.038	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2ccc(C(=O)O)cc2[nH]1	586893430	ZAUYFTKQMFXDKC-ZDUSSCGKSA-N	248.282	2.125	0	1	BEAF	
CCc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1	586900621	HXCZVFGXCUOCCI-LBPRGKRZSA-N	248.326	2.177	0	1	BEAF	
O=C(O)C1(c2cc3c4c(cccc4n2)CC3)CC1	587214511	BBLVXFGJWCTVGP-UHFFFAOYSA-N	239.274	2.450	0	1	BEAF	
CC[C@@H]1[C@@H](C)[N@@]1S(=O)(=O)c1ccc(C)cc1	2356317016	KEVHUWHHXNIWFD-RAIGVLPGSA-N	239.340	2.166	0	1	BEAF	
Cc1c(O)cc2c(=O)oc(C[C@@H](C)O)cc2c1C	2356613995	DPATWVFAIKWKPY-SSDOTTSWSA-N	248.278	2.039	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCSC1)O2	587412423	CGRNTZPONYAKQS-CYBMUJFWSA-N	249.335	2.418	0	1	BEAF	
O=C(/C=C1\CCc2ccc(F)cc21)NC1CC1	27326644	WYQINVASSYFOHC-JXMROGBWSA-N	231.270	2.434	0	1	BEAF	
CC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@H](N1CCCC1)CC2	4124610	CZWCEQDXTOFCIV-REWJHTLYSA-N	237.343	2.203	0	1	BEAF	
COC(=O)c1ccc(C2=CN3CCC2CC3)o1	53187580	XTDVAENSULGVTJ-UHFFFAOYSA-N	233.267	2.133	0	1	BEAF	
CC1=CC2=N[C@H](Nc3ccccc3)SN2N1	100438703	VSPZIWLORMKXHU-NSHDSACASA-N	232.312	2.166	0	3	BEAF	
O=C(O)c1[nH]nc2c1C[C@H](c1ccsc1)C2	58583144	NORFNLMDAVXSMV-ZETCQYMHSA-N	234.280	2.052	0	1	BEAF	
CCc1cc(C)n(-c2nc(C)cc(C)n2)n1	103197905	ICVOYIISIONDSH-UHFFFAOYSA-N	216.288	2.150	0	1	BEAF	
CC1=C[C@H](O)CC(C)(C)[C@@H]1C=C[C@@H](C)O	2356643616	YTPJSSUCMUKHHN-GRYCIOLGSA-N	210.317	2.277	0	1	BEAF	
CCC=C(C)c1oc(=O)c(C)cc1CO	2356795019	LQZCOANANYLYJD-UHFFFAOYSA-N	208.257	2.254	0	1	BEAF	
Cc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2n1	587085827	JTPSZWAHABSOSE-UHFFFAOYSA-N	245.673	2.377	0	1	BEAF	
Cc1nccc2[nH]c(C3CCC(N)CC3)nc12	587257104	ZLCAZHPWXVXNCN-UHFFFAOYSA-N	230.315	2.251	0	1	BEAF	
CNc1ccccc1-c1cc(OC)cc(=O)o1	14589597	CKHZWDBICDCKKM-UHFFFAOYSA-N	231.251	2.357	0	1	BEAF	biogenic,in-vitro
CC1=C(C)C[C@]2(CCCCC2=O)[S@](=O)C1	5757449	HMFUWQKBVRLNAZ-WFASDCNBSA-N	226.341	2.357	0	1	BEAF	
CCN(C)CCOc1cnccc1Cl	26157864	DMQLOFBAFPSNES-UHFFFAOYSA-N	214.696	2.066	0	1	BEAF	
CCc1nnc2c(N)nc3cc(Cl)ccc3n12	26379481	FHKCJENTVHZIGM-UHFFFAOYSA-N	247.689	2.076	0	1	BEAF	
CCNC(=O)/C=C1\CCc2c(F)cc(F)cc21	27406542	LTKGPLMKKNACRX-VMPITWQZSA-N	237.249	2.431	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1CC[C@H](O)C[C@H]21	253712027	YJWXSCWKVFHACU-OBJOEFQTSA-N	232.347	2.185	0	1	BEAF	
Oc1nc(-c2nc3ccccc3[nH]2)cs1	587017756	OUZWXADLHNSCLG-UHFFFAOYSA-N	217.253	2.392	0	1	BEAF	
C[C@@H]1CC[C@@H]2CC(=O)O[C@@H]2[C@]2(C)C(=O)CC[C@@H]12	2356535164	ZQFYXTQTVLEACQ-ZBEZCMNISA-N	236.311	2.333	0	1	BEAF	
CCCC[C@@H](O)c1ccc(C(=O)[C@@H](C)O)o1	2356797488	NZGDRZXMYZMHPM-RKDXNWHRSA-N	226.272	2.067	0	1	BEAF	
Cc1cc(/C=C2/CN3CCC[C@@H]2C3)on1	27549710	ARZOYSBDVRQNMW-CHPNCVJKSA-N	204.273	2.092	0	1	BEAF	
Cc1ccc2c(n1)sc1c(S)nnnc12	29398205	QFLHJODVLMVAQJ-UHFFFAOYSA-N	234.309	2.232	0	1	BEAF	
CC1(C)C[C@@H](O)c2c(c3ccccc3[nH]c2=O)O1	5114524	BXUPYASXBYZICX-SNVBAGLBSA-N	245.278	2.123	0	1	BEAF	biogenic
CCNCc1nc2c3ccccc3ncc2n1C	72175799	JMXXSPJBJISKFX-UHFFFAOYSA-N	240.310	2.231	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@@H](N)[C@H](C)F)nc12	587126838	ZWBUSNRWNJOPRN-WDSKDSINSA-N	242.685	2.278	0	1	BEAF	
C[C@@H](O)Cn1nc2cc1Oc1ccc(F)cc1-2	587875133	NSGVXLUYAZCFCM-SSDOTTSWSA-N	234.230	2.176	0	1	BEAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(F)cnc2[nH]1	587961924	HFUZMQAXWRFASM-JGVFFNPUSA-N	247.273	2.255	0	1	BEAF	
C[C@H](c1ccc2c(c1)CCC(=O)N2)n1ccnc1	13449925	WNWZXVNOFHHNDG-SNVBAGLBSA-N	241.294	2.377	0	1	BEAF	
CC(C)CNCCCCCc1c[nH]cn1	13685888	VOXJNIGKOFAGBU-UHFFFAOYSA-N	209.337	2.368	0	1	BEAF	
COC(=O)c1ccoc1C1=CN2CCC1CC2	13766609	VBPQNYMWBQALHS-UHFFFAOYSA-N	233.267	2.133	0	1	BEAF	
COC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1	15935071	VUBBLHHVFNDXJN-UHFFFAOYSA-N	247.294	2.490	0	3	BEAF	
Cc1ccc2c3c1COC[C@@]3(C)[C@H](O)C2(C)C	15153642	IRCNNWGKFMKOGI-UKRRQHHQSA-N	232.323	2.435	0	1	BEAF	
N[C@H]1CCc2ccc3ccccc3c2CC1=O	72106816	YTLQZEOKBWHLDA-AWEZNQCLSA-N	225.291	2.225	0	1	BEAF	
CC(C)c1nsc([C@H]2CN3CC[C@H]2C3)n1	95554544	GFMPVNCSAQXQBT-IUCAKERBSA-N	223.345	2.081	0	1	BEAF	
Cc1ccc(-c2nc(=O)c3cnccc3[nH]2)cc1	146054434	MSIOBNBNRHZTRV-UHFFFAOYSA-N	237.262	2.294	0	1	BEAF	
CCN(C(=O)C[C@@H](C)N)c1c(C)cccc1C	169315834	CYKNEVDTDHBLNZ-GFCCVEGCSA-N	234.343	2.394	0	1	BEAF	
C[C@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H](C)C1	587561672	JVAKXJGBVAHIDV-RNFRBKRXSA-N	245.282	2.122	0	1	BEAF	
CCN(CC)C[C@H]1C[N@@]1Cc1ccccc1	1857622699	ROCOLALRGOGREI-GOEBONIOSA-N	218.344	2.213	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@@]21CCC[C@@H]1O	2356780460	WYYLBHHFDCHFAL-BDWDCIJZSA-N	224.344	2.335	0	1	BEAF	
CC1=CCC[C@@H]2CC3=C(CO)C(=O)OC3=C[C@@]12C	2356324986	LTYKNMYXRSIDAL-BMIGLBTASA-N	246.306	2.482	0	1	BEAF	
Clc1ccc([C@H]2C[C@@H]3C[C@@H]2CN3)cn1	100009709	PUMYSIXHQPYXGX-KXUCPTDWSA-N	208.692	2.200	0	1	BEAF	
CN(C)C(=O)/C=C1\CCc2ccc(F)cc21	27406457	CDUOSLQTSCSZEO-JXMROGBWSA-N	219.259	2.244	0	1	BEAF	
O=CNCC[C@H](c1ccccc1)c1ccccn1	2356812110	BRZLPCQEKPAETF-CQSZACIVSA-N	240.306	2.350	0	1	BEAF	
O=C(O)c1cc2ccc3occc3c2oc1=O	49032970	OOGIRRZEWKDORD-UHFFFAOYSA-N	230.175	2.237	0	1	BEAF	
CC[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21	587561955	MUJTXTAFUVYOOQ-SSDOTTSWSA-N	245.282	2.266	0	1	BEAF	
COc1cc2nc(COC(F)(F)F)[nH]c2cn1	587125303	RMNVOELIBBYISF-UHFFFAOYSA-N	247.176	2.003	0	1	BEAF	
C/C=C/CN(C)Cc1ccc2c(c1)OCO2	1857537454	SWPSFPHUMSPDIV-ONEGZZNKSA-N	219.284	2.423	0	1	BEAF	
C[C@H]1[C@H]2C=C[C@@]3(C)[C@@]1(C)CC[C@]31C(=O)O[C@H](O)[C@@H]21	1857630268	QKKBBURYXPHDKF-YQYMZQNESA-N	248.322	2.106	0	1	BEAF	
O=C(NN1CC=CCC1)C1CCCCCC1	29565210	CKSJTZMDPFVWJC-UHFFFAOYSA-N	222.332	2.250	0	1	BEAF	
O=c1cc(Cn2ccnc2)c2ccccc2o1	13586713	SOWQJCOJWDYZNR-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	in-vivo
Nc1cccc(-c2ccc(O)c(C(=O)O)c2)c1	13642075	RNGXGPRZUCQNDD-UHFFFAOYSA-N	229.235	2.340	0	1	BEAF	
c1cncc(N2CC[C@]3(CC4CCN3CC4)C2)c1	13975454	RHQJWLPJMQCJOF-HNNXBMFYSA-N	243.354	2.146	0	1	BEAF	
COc1ccc2c3c1CCN(C)C[C@@H]3CC2	27719923	GANDSXBDUFPZDZ-NSHDSACASA-N	217.312	2.213	0	1	BEAF	
Cc1[nH]c(=O)nc2ccc(N3CCCCC3)cc12	29214162	IYXIWWQVEYXYHG-UHFFFAOYSA-N	243.310	2.222	0	1	BEAF	
C[C@H]1N=C2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)OC1=O	38293669	FOGKNGXSNXVXJA-WBPNIITGSA-N	221.300	2.197	0	1	BEAF	
CSCCCCC[C@](C)(CC(=O)O)C(=O)O	2356314215	SCHLBBVFIYUSPQ-LLVKDONJSA-N	248.344	2.475	0	1	BEAF	
CCC(=O)c1c(OC)ccc2ccc(=O)oc12	64549855	XQJPTVQKFUWDCL-UHFFFAOYSA-N	232.235	2.394	0	1	BEAF	in-vivo
CC(C)(C)NC(=O)C(=O)[C@H]1C[C@H]1c1ccccc1	72172354	FETDCTXAJCGLBF-RYUDHWBXSA-N	245.322	2.274	0	1	BEAF	
Cc1ccc2nc(Cl)c(/C=N/N)cc2c1	220797039	WGZYYJXDTDFMNG-MKMNVTDBSA-N	219.675	2.489	0	1	BEAF	
CO[C@@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402168	VMJGUJWNNVMVFE-XPTSAGLGSA-N	249.310	2.336	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCCO)O2	587404995	TZGWNEZBFMAXFI-AWEZNQCLSA-N	249.310	2.074	0	1	BEAF	
CSN1C(=O)OC[C@@H]1Cc1ccccc1	36449177	GUALRTTUMRBKTG-JTQLQIEISA-N	223.297	2.328	0	1	BEAF	
CC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1	71282006	NNHCRVIMTXXWIF-ZIAGYGMSSA-N	235.327	2.404	0	1	BEAF	
COC(=O)CCCc1nc(-c2ccccc2)no1	96938653	FAQJQDUSWXDNGZ-UHFFFAOYSA-N	246.266	2.232	0	1	BEAF	
O=NCc1ccc(-c2nc3ncc[nH]c-3n2)cc1	587189934	HTTNDHIMSJZREX-UHFFFAOYSA-N	239.238	2.238	0	1	BEAF	
C[C@@H](Cc1nc2c(Cl)ccnc2[nH]1)N(C)C	587192693	ZIQLWMJTGAQWPY-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
CC(C)CN[C@H]1CCCc2nc(N(C)C)ncc21	14951007	KGSUMIMCRUSFKF-LBPRGKRZSA-N	248.374	2.166	0	1	BEAF	
CNCC12C3[C@H]4CC[C@@H]1[C@H]4[C@H]1[C@@H]2CC[C@@H]31	169347939	XDOGHGRAZIXIAD-PIXRYXBRSA-N	203.329	2.134	0	1	BEAF	
Oc1c2c(c(O)n1-c1nccs1)CCCC2	169688163	VNKPJURXNSFQJB-UHFFFAOYSA-N	236.296	2.224	0	1	BEAF	
CN(C)CCn1nnc2cccc3cccc1c32	5809579	DIRMCVZFPDYQMK-UHFFFAOYSA-N	240.310	2.146	0	1	BEAF	
CCC[C@H]1Cn2c(O)nc3cccc(c32)CN1	6381370	QSULKPHFKMWJAK-JTQLQIEISA-N	231.299	2.014	0	1	BEAF	
CN(C)C(=O)Oc1cccc2c1CC[C@H]2N(C)C	13492310	SPYQRYLMKRNKFD-GFCCVEGCSA-N	248.326	2.296	0	1	BEAF	
CN(C)CCCOc1ccn(-c2ccccc2)n1	13861421	QODQKKLXQFHAFR-UHFFFAOYSA-N	245.326	2.203	0	1	BEAF	
COc1cccc2c1C=C(C[C@H]1CN=CN1)CC2	13862059	OMVHNYLXKNAIID-ZDUSSCGKSA-N	242.322	2.415	0	1	BEAF	
C/C=C(\NC(=O)c1cccc(Cl)c1)C(=O)O	26024670	XNCXZRQKRGZDBE-MBXJOHMKSA-N	239.658	2.058	0	1	BEAF	
CC(=O)NCCc1cn2c3c(cccc13)CCC2	28712576	RRTLJNFVMKKMAS-UHFFFAOYSA-N	242.322	2.266	0	1	BEAF	
COc1ccc([C@@H]2CC(=O)c3cccn32)cc1O	29234056	LRZNQDUWEKCORQ-NSHDSACASA-N	243.262	2.378	0	1	BEAF	
CCCc1cn(Cc2ccccc2)nn1	34964920	LHEXYNAUPANRLR-UHFFFAOYSA-N	201.273	2.279	0	1	BEAF	
CN1[C@@H]2CCC[C@@H]1[C@H](OC(=O)c1ccccc1)C2	100837227	ARWACDLWRNGONO-MGPQQGTHSA-N	245.322	2.469	0	1	BEAF	
CC(=O)/C=C1\C(=O)Nc2ccc(Cl)cc21	149404895	NGBDRYCUEWUGNM-WTKPLQERSA-N	221.643	2.265	0	1	BEAF	
Cc1ccc2nc([C@@](C)(O)C(C)C)[nH]c2n1	586888059	KGYVRKSJVGOLJS-LBPRGKRZSA-N	219.288	2.130	0	1	BEAF	
N[C@H](N=O)c1ccccc1C(F)(F)F	957622784	WTMWXQSVXRAGPQ-SSDOTTSWSA-N	204.151	2.429	0	1	BEAF	
C[C@@H]1[C@H]2C=C[C@@]3(C)[C@@]1(C)CC[C@]31C(=O)O[C@H](O)[C@@H]21	1857630266	QKKBBURYXPHDKF-HOWDPFIRSA-N	248.322	2.106	0	1	BEAF	
CCN[C@H]1CCc2c(ccc(C)c2O)C1	27859828	ACHLWAQSVKUOOJ-NSHDSACASA-N	205.301	2.167	0	1	BEAF	
O=c1nc(-c2ccccc2)cc(-c2ccncc2)[nH]1	63539419	KXJMKXWYKDYCSV-UHFFFAOYSA-N	249.273	2.499	0	1	BEAF	
CCCc1ccc(O)c2c(O)c3nnnc-3oc12	100838543	AYMUABOSXVMMMH-UHFFFAOYSA-N	245.238	2.086	0	1	BEAF	
Cc1ccc(-n2nncc2[Si](C)(C)C)s1	195514861	KKXODOBFEAPFFN-UHFFFAOYSA-N	237.404	2.182	0	1	BEAF	
CCSC(=O)[C@@]1(C)O[C@@H]2CCCC[C@@H]2C1=O	1618863	QLFKSVDJEQAUTM-SBMIAAHKSA-N	242.340	2.183	0	1	BEAF	
Cc1ccncc1Cn1nc2ccccc2c1O	13820734	NFMSSYHIZPWCSQ-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
CCOn1c(C)nc2ccc(Cl)cc21	27330935	FHKAGMFXMXHANI-UHFFFAOYSA-N	210.664	2.447	0	1	BEAF	
O[C@H]1[C@H]2CC[C@H](N3CCCCC3)[C@H]1CC2	100739922	OTFFUZVPVSDGHV-NDBYEHHHSA-N	209.333	2.022	0	1	BEAF	
Cc1ccc(O[P@]2(=O)NCCCO2)cc1	103202623	QUUGJECKQRNICL-HNNXBMFYSA-N	227.200	2.492	0	1	BEAF	
CS/C=C\C(=O)N(C=O)CCc1ccccc1	139142695	LKCSCOARELCITG-NTMALXAHSA-N	249.335	2.091	0	1	BEAF	
COc1cccc2ccn(CCN(C)C)c12	220310390	KOTPZCCEOAFSGI-UHFFFAOYSA-N	218.300	2.212	0	1	BEAF	
C[C@H]1CNCc2cccc3c2N1CC3(C)C	1911586181	YQQYAFHYPOOXII-JTQLQIEISA-N	216.328	2.276	0	1	BEAF	
CC1=C[C@H]2CC(C)(C)[C@H]1C[C@H](O)C1=CC(=O)O[C@@H]12	2356407068	OPFPNLNBWGYRAV-QVSJOPQTSA-N	248.322	2.211	0	1	BEAF	
CC(=CCOc1ccc(C=CCO)cc1)CO	2356634536	HBYDSAUNWMQLKR-UHFFFAOYSA-N	234.295	2.010	0	1	BEAF	
CC1CCN(C(=O)c2cc3ccccn3n2)CC1	5007274	FREDFXUBPCQQMZ-UHFFFAOYSA-N	243.310	2.206	0	1	BEAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)CC(=O)O)C2	5903096	HGHBHQVHVZOHIY-ZDMBXUJBSA-N	240.299	2.219	0	1	BEAF	
O=C1[C@H](c2ccccc2)N2CCCCCN1C2=O	45347703	SQQOXRNSADVEKZ-LBPRGKRZSA-N	244.294	2.176	0	1	BEAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccccc1)N2	100741741	JEZUFWYDKGYUCS-RFQIPJPRSA-N	245.322	2.084	0	1	BEAF	
COc1cc(O)c2c(c1)C(=O)c1c(O)cccc1-2	238745604	KXKLIIDALHFICZ-UHFFFAOYSA-N	242.230	2.318	0	1	BEAF	
COc1cc2nc(C3=COCC3)[nH]c2cc1OC	586913025	KFEAJPNHMFXLEG-UHFFFAOYSA-N	246.266	2.341	0	1	BEAF	
CCCC[C@@H](O)c1cc(OC)c(C)c(=O)o1	1772657015	SCVHZSFKPNLBJZ-SECBINFHSA-N	226.272	2.180	0	1	BEAF	
O=C(c1c(O)c2ccccc2oc1=O)C1CCC1	4102019	GNVKMMWUUCMGPV-UHFFFAOYSA-N	244.246	2.481	0	3	BEAF	
NCCCn1c(Cl)nc2ccccc21	1653915	HFUQIUKDAZKAFL-UHFFFAOYSA-N	209.680	2.039	0	1	BEAF	
Cc1noc2ccc3ccc(=O)oc3c12	32302625	HURPBQISJXWHLD-UHFFFAOYSA-N	201.181	2.243	0	1	BEAF	
C[C@H](N)Cc1ccc(SCCN(C)C)cc1	49019851	TWZJMUNEYGGMHD-NSHDSACASA-N	238.400	2.230	0	1	BEAF	
NC[C@@H]1C[C@H]1c1c(OCCF)ccc(F)c1F	653699279	VBCVONRUQDSTNF-JGVFFNPUSA-N	245.244	2.375	0	1	BEAF	
CO[C@H](CNC(C)C)COc1cccc(C)c1	169330078	OCGZTJVEARZTPH-CQSZACIVSA-N	237.343	2.387	0	1	BEAF	
Cc1sc(C)c2c1CCCc1nncn1-2	13537827	HNTQDXMQRZDTPP-UHFFFAOYSA-N	219.313	2.434	0	1	BEAF	
c1cc(NCCCNc2ccncc2)ccn1	13604294	WDNPXYWXIFHBCG-UHFFFAOYSA-N	228.299	2.391	0	1	BEAF	
Cn1c(=O)c2ccccc2n1Cc1ccccc1	13820688	NFORNYYKGJATQW-UHFFFAOYSA-N	238.290	2.388	0	1	BEAF	
CCOC(=O)c1cc2c(ccn3cc(C)nc23)[nH]1	34962913	QROLFRZYLRDHGW-UHFFFAOYSA-N	243.266	2.301	0	1	BEAF	
Cc1cnc(N2CCC[C@@H]2C)nc1NC1CC1	82212711	XPMIDZRNWQGWGO-JTQLQIEISA-N	232.331	2.348	0	1	BEAF	
CCCn1nc(C)c2c1C1=N[C@@H](C)CN1C(C)=N2	100926638	CKUBZOXMAUYEPM-QMMMGPOBSA-N	245.330	2.116	0	1	BEAF	
COCCNc1[nH]cnc2c3ccccc3nc1-2	101479769	WUGDZMHBSCFDFD-UHFFFAOYSA-N	242.282	2.121	0	1	BEAF	
Oc1ccc(-c2nc3cncnc3[nH]2)c(Cl)c1	587055643	VYDGTHKBIROYPW-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
C[C@H]1CC(C)(C)c2nc3nc(O)nc(O)c3cc21	587562066	OSCGXAKKHFFMCZ-LURJTMIESA-N	245.282	2.221	0	1	BEAF	
CC[C@H]1c2cc(OC)ccc2OC[C@@]1(C)N	1857559143	QTKHCKFFZZANPG-WCQYABFASA-N	221.300	2.299	0	1	BEAF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@@H](O)CC(=O)CC1	2356430926	WJMUJYAERHXQEU-UBHSHLNASA-N	240.343	2.070	0	1	BEAF	
C1=NC[C@H](C[C@]23CCc4ccccc4[C@@H]2C3)N1	101345609	UBVJBBCZXIOSMF-QEJZJMRPSA-N	226.323	2.497	0	1	BEAF	
CCCCCCN1C[C@H]2C[C@H](CN(C)C2)C1	26982550	CESHXNLVJSXQBO-OKILXGFUSA-N	224.392	2.450	0	1	BEAF	
Cc1cc(=O)oc2c1c(C)nn2C(C)C	27618902	YGWJTTWKARZBNM-UHFFFAOYSA-N	206.245	2.187	0	1	BEAF	
CN(Cc1cnc[nH]1)c1cc(F)cc(F)c1	96177545	YCDCFOUVZIONGI-UHFFFAOYSA-N	223.226	2.324	0	1	BEAF	
CC1=C[C@@H]2[C@@H]3C[C@H]1[C@]3(CO)CCC[C@@]2(C)CO	238741289	WVWAWZXCCMYZCF-NIFZNCRKSA-N	236.355	2.360	0	1	BEAF	
COc1cc(OC)c2[nH]c([C@H]3CCOC3)nc2c1	586912816	WEKVVGXINOOOMK-QMMMGPOBSA-N	248.282	2.084	0	1	BEAF	
Cc1cc(Cl)ccc1OC[C@H](N)N=O	957597976	PKPOLYSISPAHEL-SECBINFHSA-N	214.652	2.078	0	1	BEAF	
Cc1ncc(CNc2ccc(Cl)cc2)c(=N)[nH]1	1857617483	MENOLUMMDDTNPB-UHFFFAOYSA-N	248.717	2.463	0	1	BEAF	
C[C@H](Cn1ncc2ccc(Cl)cc21)C(=O)O	1772622081	KPABSJFZADKPSE-SSDOTTSWSA-N	238.674	2.410	0	1	BEAF	
c1ccc2c(c1)nc1n2CCCn2ccnc2-1	13219736	OVLXNAHZWJLZBG-UHFFFAOYSA-N	224.267	2.304	0	1	BEAF	
O=c1[nH]cnc2sc(=S)c3c(c12)CCC3	6585086	JTTWVRSNSVIDKU-UHFFFAOYSA-N	236.321	2.203	0	1	BEAF	
Cc1scnc1C(=O)Nc1nccs1	28122824	OBHRGZAMQBOQKL-UHFFFAOYSA-N	225.298	2.160	0	1	BEAF	
c1c2c(cc3c4n(nc13)CCCS4)OCO2	299818996	AYEKXMHCDUFNRO-UHFFFAOYSA-N	234.280	2.261	0	1	BEAF	
COC(=O)c1cc2nc(C3=CCCC3)[nH]c2cn1	586884241	OYLXSMGNRMTMOJ-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
Oc1cccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12	586896571	OIRWFQRCDNWTNJ-DTORHVGOSA-N	232.283	2.287	0	1	BEAF	
Cc1nccc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc12	586906006	BINFZUYACKHYJB-QMMMGPOBSA-N	245.282	2.075	0	1	BEAF	
Cc1cncc2nc([C@H](N)c3ccsc3)[nH]c12	587027192	QHGOPWBSGVQNSA-SNVBAGLBSA-N	244.323	2.376	0	1	BEAF	
Cc1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2c1	587123543	KKPWAIDNXKWVKN-XCBNKYQSSA-N	207.252	2.229	0	1	BEAF	
C[C@H](Cc1nc2cc(F)c(F)cc2[nH]1)N(C)C	587190008	FUYRHSHIDGDSML-SSDOTTSWSA-N	239.269	2.334	0	1	BEAF	
c1ncc2nc(-c3ccoc3C3CC3)[nH]c2n1	586902272	XHNGQWUYSZOHKN-UHFFFAOYSA-N	226.239	2.490	0	1	BEAF	
Cc1noc(C)c1-c1cncnc1NC1CC1	4268329	BWYQAWCQPBYNKF-UHFFFAOYSA-N	230.271	2.323	0	1	BEAF	
CN1C(=S)[C@@H](CCC(=O)O)c2ccccc21	13832577	LBALNCFWTZTSFW-VIFPVBQESA-N	235.308	2.412	0	1	BEAF	
CCC(=O)c1cc2cc3c(cc2c(=O)o1)OCO3	15115381	QUGCGRKJBDNHBP-UHFFFAOYSA-N	246.218	2.114	0	1	BEAF	
O=C(Nc1noc2ccccc12)C(F)(F)F	20442811	PLZWMUCNDIRRCO-UHFFFAOYSA-N	230.145	2.329	0	1	BEAF	
O=C1CCC[C@@H]1n1cc(-c2ccsc2)nn1	66262974	UMGBJRXBGWETRT-JTQLQIEISA-N	233.296	2.301	0	1	BEAF	
CC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2	103221170	LUYHJKNQBUWCNY-JFGNBEQYSA-N	212.289	2.286	0	1	BEAF	
CCNC(=O)CCc1nc2ccc(C)c(C)c2[nH]1	587230030	FBJZYVDRRTYSOL-UHFFFAOYSA-N	245.326	2.248	0	1	BEAF	
CCC[S@@](=O)c1sc2ncccc2c1N	1772607993	XMALUYMXBHKEDQ-OAHLLOKOSA-N	240.353	2.396	0	1	BEAF	
COC(=O)/C=C1\OCc2cccc(C)c21	199246680	QLUOBELYYRQJGN-POHAHGRESA-N	204.225	2.039	0	3	BEAF	
Cc1ccc2c(O)c3nnnc-3oc2c1C	100831518	OQBFRIMJWPFCDA-UHFFFAOYSA-N	215.212	2.045	0	1	BEAF	
CC1=C[C@H](O)CC(C)(C)[C@@H]1C=C[C@H](C)O	2356643617	YTPJSSUCMUKHHN-SDDRHHMPSA-N	210.317	2.277	0	1	BEAF	
C[C@@H]1c2[nH]c3ccccc3c2C(=O)[C@@H](O)[C@@H]1C	2356678055	QCKVUTCVXGLZQC-DAROEXNTSA-N	229.279	2.465	0	1	BEAF	
C[C@]12CCC[C@H](O1)[C@H]([C@@H](O)c1ccccc1)O2	36388058	JJWNLKQBUCLMFF-FQUUOJAGSA-N	234.295	2.404	0	3	BEAF	
Cc1cc(C)c2c(n1)N[C@H](c1ccco1)NC2=O	40898353	MMGFDSOFAJGIFW-NSHDSACASA-N	243.266	2.146	0	1	BEAF	
Cc1cc2[nH]c([C@@](C)(O)C(C)C)nc2c(C)n1	586892974	YOSZNPGPYCFADI-ZDUSSCGKSA-N	233.315	2.438	0	1	BEAF	
CN1C(=O)[C@@](CCO)(C(C)(C)C)c2ccccc21	5950578	IBMGYCUDJIBLPX-HNNXBMFYSA-N	247.338	2.329	0	1	BEAF	
CCOC(=O)c1cc2ccccn2c(=S)n1	12352307	JOXSUGMGIRLYAO-UHFFFAOYSA-N	234.280	2.240	0	1	BEAF	
CCOc1nc2c(C)ccc(C)c2c(=O)o1	27547904	SACBOAAQZKDWHV-UHFFFAOYSA-N	219.240	2.204	0	1	BEAF	
Oc1ccc(-c2cc3[nH]ccnc-3n2)cc1	102185418	DCTYSUJRBPLBJT-UHFFFAOYSA-N	211.224	2.282	0	1	BEAF	
O=C(O)CCCc1c(O)[nH]c2ccccc12	957950235	HKMKGZRLRSHBOC-UHFFFAOYSA-N	219.240	2.281	0	1	BEAF	
Oc1cc(/C=C/c2ccccc2)nnc1O	1772577215	AMMUBPAJIPQYPI-VOTSOKGWSA-N	214.224	2.058	0	1	BEAF	
COc1cc(-c2ccnc(C(=O)O)n2)ccc1C	1772656928	JXIBAFVVKCSCOS-UHFFFAOYSA-N	244.250	2.159	0	1	BEAF	
Oc1ccc2c(c1)[C@H]1CCN(CC3CC3)C[C@@H]1O2	45337355	YFMAKEYSGUDBMC-DOMZBBRYSA-N	245.322	2.353	0	1	BEAF	
COC(=O)c1cc2c(C)c(C(=O)O)[nH]c2cc1C	71334071	PARWTMHHELCGGW-UHFFFAOYSA-N	247.250	2.270	0	1	BEAF	
CCc1nc(C)nc(NCc2ccccc2)n1	103285232	PWJTXTFIQSXYSF-UHFFFAOYSA-N	228.299	2.355	0	1	BEAF	
NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1c1ccccc1	169356111	BKESXHFXVXCRRP-RNJOBUHISA-N	213.280	2.078	0	1	BEAF	
O=C(COc1ccccc1)c1nccs1	212422926	WOOYEWBJUHBQGN-UHFFFAOYSA-N	219.265	2.405	0	1	BEAF	
Fc1cc(-c2cnc3[nH]ccc3n2)ccn1	473154359	GOKFFSGPFUHTHQ-UHFFFAOYSA-N	214.203	2.159	0	1	BEAF	
Cc1c(-c2ccncc2)ccc2c1CCNC2=O	1857603136	YTAWESHUWVTJNG-UHFFFAOYSA-N	238.290	2.343	0	1	BEAF	
C=CC=CC[C@H](O)C=CC=CC[C@@H](C)O	2356661023	QPSDEVHCBILQEK-OLZOCXBDSA-N	208.301	2.363	0	1	BEAF	
C[C@@]12CCN[C@]1(C)N1CCCc3cccc2c31	2356739067	YTJAZEBZSYPORF-LSDHHAIUSA-N	228.339	2.420	0	1	BEAF	
CCn1ccnc1[C@H]1COc2ccccc2O1	13805923	BLZOWUNQHKBMTA-GFCCVEGCSA-N	230.267	2.416	0	1	BEAF	
O=C(O)c1[nH]nc2c1CC[C@@H](c1ccccc1)C2	42966362	VFTITOZEJBYJRC-SNVBAGLBSA-N	242.278	2.380	0	1	BEAF	
O=C1CC[C@H]2c3cc(O)c(Cl)cc3CCN12	95576175	SPWOTKCHXJSVMJ-JTQLQIEISA-N	237.686	2.265	0	1	BEAF	
Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1Cl	100047847	NRFLJMLBYYSXSW-NQMVMOMDSA-N	226.682	2.482	0	1	BEAF	
O[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587215742	MALGDYSSDCQHJT-JTQLQIEISA-N	225.291	2.183	0	1	BEAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)cc(C)c2[nH]1	587236605	YHBWRXKCJCFKSF-NXEZZACHSA-N	243.310	2.029	0	1	BEAF	
N[C@H]1CC[C@@H]1c1nc2cccc(Cl)c2[nH]1	587247295	YGEGFXWLAIOKNJ-XPUUQOCRSA-N	221.691	2.421	0	1	BEAF	
O=C1C[C@@H]([C@@H]2CCOC2)Nc2ccccc21	1857766414	XYVQSIBBZAQQKC-SKDRFNHKSA-N	217.268	2.090	0	1	BEAF	
CC=CC=C[C@H]1Cc2cc(O)cc(O)c2C(=O)O1	2356387312	OLFYYTGCAAOHGK-NSHDSACASA-N	246.262	2.312	0	1	BEAF	
O[C@@H]1CC[C@H]2CCc3ncccc3[C@@H]2C1	26272690	IBCCJGHDALNDQW-HOSYDEDBSA-N	203.285	2.272	0	1	BEAF	
CCCCc1nnc(O)n2c(CCC)nc(C)c12	29465594	YGWATSVUZDHFTN-UHFFFAOYSA-N	248.330	2.433	0	1	BEAF	
CC(C)CC1=NN(C)C(=O)[C@@H]1Oc1ccccc1	45291632	LPGWAHORFJUVGV-CYBMUJFWSA-N	246.310	2.308	0	1	BEAF	
O=C(O[C@@H]1C[C@@H]2CCC[C@@H]1N2)c1ccccc1	100837418	AKLGENRCHBXEKW-RWMBFGLXSA-N	231.295	2.126	0	1	BEAF	
C[C@H](NC(=O)c1ccccc1)c1n[nH]c(=S)o1	103215668	XVSPRZPEIAEAHM-ZETCQYMHSA-N	249.295	2.223	0	1	BEAF	
O=C1C=C/C(=C\c2cccc([N+](=O)[O-])c2)O1	223206594	BLIOHRAOUXXBAE-JXMROGBWSA-N	217.180	2.049	0	1	BEAF	
Cn1cc(O)c(=O)cc1/C=C/c1ccccc1	1772631982	UDTDOPMDWZBJOZ-BQYQJAHWSA-N	227.263	2.261	0	1	BEAF	
CC1=C(C=C[C@H](C)O)C(C)(C)C[C@H](O)C1	2356616899	JUFKQNCQDFHWFD-WDEREUQCSA-N	210.317	2.421	0	1	BEAF	
COC1=CC(C)=C[C@@H]2C1=CN1CCCCN21	2356846453	ONZMFJAIPHVVBC-GFCCVEGCSA-N	218.300	2.056	0	1	BEAF	
O=C1C[C@@H](O)c2c1csc2Br	1656431	YFSVFEQAOMAVIC-RXMQYKEDSA-N	233.086	2.130	0	1	BEAF	
CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21	13492216	IHKBTMWREIJCDJ-CYBMUJFWSA-N	248.326	2.344	0	1	BEAF	
C1=NC[C@@H]([C@H]2C[C@@]23CCc2ccccc2C3)N1	13862131	AMXWFUMPTGFRGD-ILXRZTDVSA-N	226.323	2.182	0	1	BEAF	
CCCCOc1cccc([C@@H]2CNC(=O)C2)c1	29227217	KHMXCGYQGBEUOJ-LBPRGKRZSA-N	233.311	2.469	0	1	BEAF	
CO[C@]12CC[C@@]3(C)[C@H](CCC[C@@]3(CO)O1)C2	29547597	ZPXJFNYNIFVWHG-MROQNXINSA-N	226.316	2.081	0	1	BEAF	
COc1cc([C@@H](OC)[C@@H](C)C(C)=O)ccc1O	49050432	WLUGKAVAULDYKC-SDBXPKJASA-N	238.283	2.313	0	1	BEAF	
Cc1csc2cc(C(=O)NC3CC3)cnc12	72322940	RSUFFNRUZVCRLT-UHFFFAOYSA-N	232.308	2.497	0	1	BEAF	
CC1(C)[C@H]2C[C@@]3(CCC[C@@H]13)CC[C@@]2(O)CO	2356459052	ZUXBRKGTIOZZIR-OIMNJJJWSA-N	224.344	2.336	0	1	BEAF	
CC[C@H](C)C1=C(C(=O)O)[C@H]([C@@H](C)C(C)=O)CO1	2356324311	QBXZVKZUNGPRCO-NRPADANISA-N	240.299	2.243	0	1	BEAF	
CCCn1nc(C)c2c1C1=N[C@H](C)CN1C(C)=N2	100926637	CKUBZOXMAUYEPM-MRVPVSSYSA-N	245.330	2.116	0	1	BEAF	
CCCc1ccc(O[C@@H](C)CO)c(OC)c1	2356461877	WVXUSUJRXTZMMW-JTQLQIEISA-N	224.300	2.407	0	1	BEAF	
Cc1[nH]nc2c1c(=O)[nH]c1cc(Cl)ccc12	28956962	ZXRPTGYGCLWOCM-UHFFFAOYSA-N	233.658	2.366	0	1	BEAF	
Cc1[nH]nc2nc(O)cc(CC3CCC3)c12	1911577819	CSFVNWLUHMFCDB-UHFFFAOYSA-N	217.272	2.315	0	1	BEAF	
Cc1ccc([C@]2(C)[C@@H](O)CC(=O)C2(C)C)cc1O	199473966	QSUFPBBXKPMWMK-DZGCQCFKSA-N	248.322	2.318	0	1	BEAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cccc(O)c2[nH]1	587963873	VFSWUOXLHNIQKB-BDAKNGLRSA-N	244.294	2.426	0	1	BEAF	
O=C1C(O)=C(c2ccc(F)cc2)[C@@H]2CCCN12	1857768763	ZTXBIVRLRLURLR-JTQLQIEISA-N	233.242	2.099	0	1	BEAF	
O=S1(=Nc2ccncc2)CCCCC1	1772597352	FZBJUNSDDHHTBV-UHFFFAOYSA-N	210.302	2.365	0	1	BEAF	
S=c1[nH]nc(Cc2n[nH]c(=S)s2)s1	13532599	XUFJHTRVFXOZOI-UHFFFAOYSA-N	248.383	2.306	0	1	BEAF	in-vivo
O=[S@@]1c2ccccc2[C@@H](O)N1c1ccccc1	6557660	NKAXOLGXBLOXHT-DYVFJYSZSA-N	245.303	2.220	0	1	BEAF	
COc1cc2c(c(OC)c1OC)C(C)=NCC2	29311524	QXZDYKWNKPSEJX-UHFFFAOYSA-N	235.283	2.078	0	1	BEAF	
C[C@H]1CCCc2nc3ccccc3c(=O)n21	29324403	YUNQTDWKCHAMBY-VIFPVBQESA-N	214.268	2.294	0	1	BEAF	
CC1(C)C[C@H]2[C@@H](C1)[C@@H]1O[C@@]2(C)CC2=C1COC2=O	238760714	IEGUGMUAHGJATF-ZFVXVEAMSA-N	248.322	2.453	0	1	BEAF	
CC[C@H](O)c1nc2cc(Cl)cnc2[nH]1	586900775	MHUQTQJYJGOLKU-ZETCQYMHSA-N	211.652	2.055	0	1	BEAF	
CC(C)(Cl)c1nc2ccc(C(N)=O)cc2[nH]1	587008858	RDGBNDMDQBUWFB-UHFFFAOYSA-N	237.690	2.136	0	1	BEAF	
N=c1cc2nc(-c3ccc(F)c(F)c3)[nH]c2c[nH]1	587145900	VDVDFBICDRYBMC-UHFFFAOYSA-N	246.220	2.316	0	1	BEAF	
CC(C)N(C)c1ncnc2c1ncn2CC1CC1	26970112	MZBZSZRPCVBNOL-UHFFFAOYSA-N	245.330	2.081	0	1	BEAF	
Cc1nc2ccc3c(c(=O)ccn3C)c2s1	49125077	LDBHARVLTSRHHP-UHFFFAOYSA-N	230.292	2.457	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2nccc(Cl)c2[nH]1	587965402	LNWQYSUZDMGIJL-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
Cc1ccc(C)n1-c1ccccc1-c1nnn[nH]1	95213103	RUSKPHBQNVMUMG-UHFFFAOYSA-N	239.282	2.274	0	1	BEAF	
O=C(O)/C=C\[C@H](O)c1ccc(Cl)cc1	13704141	FPLZDFIDWYDARU-UDIARPCQSA-N	212.632	2.014	0	1	BEAF	
O=Nc1c(O)[nH]c2cc(Cl)ccc2c1=O	13757435	ZVAMPVLFGMSEGN-UHFFFAOYSA-N	224.603	2.285	0	1	BEAF	
COc1cc2c(c(OC)c1)C=NC(C)(C)C2	3962820	KDWFBJPGXAUWPV-UHFFFAOYSA-N	219.284	2.457	0	1	BEAF	
COC(=O)c1cc2[nH]c(C(=O)O)c(C)c2cc1C	71340257	MQLVQWADTKLUPU-UHFFFAOYSA-N	247.250	2.270	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H](Cc3ccccc32)O1	102915059	XXWOJCKKEUPXBS-MELADBBJSA-N	248.278	2.110	0	1	BEAF	
O=C1C[C@H](Sc2ccc(F)c(Cl)c2)N1	299870965	XHRRMXRDEZNOCM-VIFPVBQESA-N	231.679	2.417	0	1	BEAF	
Cc1ccnc2[nH]c([C@H](N)c3ccsc3)nc12	587027845	SUBUUPJNLWDGMU-SECBINFHSA-N	244.323	2.376	0	1	BEAF	
Cc1ccnc2[nH]c(CC[C@@H](C)CC(=O)O)nc12	587962110	ADVJRWLKDRXLHL-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
CN[C@H]1[C@H](c2cccnc2)[C@H]2CC[C@@H]1C2	1857573339	ZQRAJQXGAQNQED-JULQROHOSA-N	202.301	2.183	0	1	BEAF	
C1CN[C@@H]2[C@@H](C1)C[C@H]1C[C@H]2CN2CCCC[C@H]12	2356474386	PCTYDEAPIWWHMV-BTFPBAQTSA-N	234.387	2.249	0	1	BEAF	
COCC=Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2	2356487131	QBBUCBIAPOTHGJ-AWEZNQCLSA-N	248.322	2.421	0	1	BEAF	
C1=NC[C@@H]([C@@H]2C[C@@]23CCc2ccccc2C3)N1	13862132	AMXWFUMPTGFRGD-KKUMJFAQSA-N	226.323	2.182	0	1	BEAF	
COc1ccc2c(c1)CCC[C@H]1NC(=O)O[C@H]21	26645268	DYBXVWJDMGUFSO-VXGBXAGGSA-N	233.267	2.181	0	1	BEAF	
CC(=O)Nc1ccc(OC2=CCN(C)CC2)cc1	31871168	RIPDDGOQWVEJPO-UHFFFAOYSA-N	246.310	2.243	0	1	BEAF	
Cc1cccc2c1C(=O)N(c1nccs1)C2=O	72112407	ZTFMOQKUSDGMTP-UHFFFAOYSA-N	244.275	2.252	0	1	BEAF	
Nc1cccc(-c2ccc3ncnc(N)c3c2)c1	169237880	XWTUEVWCDCVKJU-UHFFFAOYSA-N	236.278	2.461	0	1	BEAF	
N=c1[nH]c2ccc(-c3ccc(O)nc3)cc2s1	473087427	FKFGSDFLLRMKIC-UHFFFAOYSA-N	243.291	2.476	0	1	BEAF	
CCOP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C	1857535797	SOYAWOSQURUWHG-RYUDHWBXSA-N	232.264	2.319	0	1	BEAF	
CC=CC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12	2356737751	BYZXGBSVTUJAKJ-STQMWFEESA-N	237.343	2.370	0	1	BEAF	
CC[C@H]1C=C(C(=O)O)[C@@H]2CCC(=O)[C@@H]2C1	13408303	ONMAUQRMJXNSCG-IWSPIJDZSA-N	208.257	2.023	0	1	BEAF	
Cc1ccc2c(c1)CCC(C[C@@H]1CN=C(N)O1)=C2	13862082	RMHZZVQLDNPPDA-CQSZACIVSA-N	242.322	2.428	0	1	BEAF	
CN1c2ccc(C=O)nc2N(C)c2cccnc21	28087063	DKLYPGLWNWWDGI-UHFFFAOYSA-N	240.266	2.138	0	1	BEAF	
O[C@H](CCN1CCCCC1)COc1ccccc1	29487079	GUYIJDDAVHMGFY-CQSZACIVSA-N	249.354	2.302	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@@H]1[C@@H](O)C2	85547636	ZGSOLQXLLYUJKG-FPYNETTCSA-N	210.317	2.089	0	1	BEAF	biogenic,in-vitro
CC(=O)OCC(=O)c1coc2ccccc12	587280347	BJLCSISPVFDPEX-UHFFFAOYSA-N	218.208	2.179	0	1	BEAF	
C=C1Nc2sc3c(c2C(=O)N1N)CCCCC3	958059131	JPYJSDPIARHXOK-UHFFFAOYSA-N	249.339	2.230	0	1	BEAF	
C[C@H](/C=C\Oc1ccc(CCCO)cc1)CO	1772646592	FGRPOZXQVGHQOB-VPUINMBXSA-N	236.311	2.132	0	1	BEAF	
NC1=NC[C@@H](CC2=Cc3ccccc3CC2)O1	13862076	WSWSUWJOQJJFLO-CYBMUJFWSA-N	228.295	2.120	0	1	BEAF	
C/C1=C\[C@H]2OC(=O)[C@@H](O)[C@@H]2CC/C(C)=C/CC1	100076570	YLFLRVPDURMLDO-NWPPXUCZSA-N	236.311	2.356	0	1	BEAF	biogenic,in-vitro
COc1cncc2nc(C(C)(C)Cl)[nH]c12	587008144	KUEZFFGKMPNIAG-UHFFFAOYSA-N	225.679	2.440	0	1	BEAF	
CC[C@H]1O[C@H](C)CC2=C1C(=O)OC(C)(C)O2	169303598	AWOMAONNKKGGRL-HTQZYQBOSA-N	226.272	2.137	0	3	BEAF	
c1ccc2c(c1)C[C@H](N1CCCC1)CO2	12457976	QZFYHJTYJFUHMF-LBPRGKRZSA-N	203.285	2.086	0	1	BEAF	
Clc1cccc2c1CC[C@@]1(CN=CN1)C2	27320959	OWWRGKSOMJXWPA-LBPRGKRZSA-N	220.703	2.199	0	1	BEAF	
Cc1[nH]c2ccc(Cl)cc2c1NC(=N)N	28713384	HGKVVRFKZNHFDM-UHFFFAOYSA-N	222.679	2.435	0	1	BEAF	
COc1ccc2c(NCCN(C)C)ccnc2c1	45284096	KDNRCHSNXLRCAR-UHFFFAOYSA-N	245.326	2.217	0	1	BEAF	
O=c1[nH]c2c(Cc3ccccc3)cccc2n1O	95579372	RNOQXUGCKVNTPI-UHFFFAOYSA-N	240.262	2.158	0	1	BEAF	
Cc1cccc(N2O[C@@H]3C=C[C@H]2CC3)n1	195385688	AZUJNWWUQIPJIS-WDEREUQCSA-N	202.257	2.229	0	1	BEAF	
O=C1CCCN1c1ccc2ncccc2c1	299861650	INZNGSLEFKEOJL-UHFFFAOYSA-N	212.252	2.362	0	1	BEAF	
N=c1cc[nH]cc1-c1nc2cncc(Cl)c2[nH]1	587249126	HLHMOKCHADHVDH-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
COC(=O)c1cc2c(cn1)[nH]c1ncc(C)cc12	28867806	JVWKTFTZNQVQEO-UHFFFAOYSA-N	241.250	2.206	0	1	BEAF	
COc1ccc(-n2cnc3ccc(O)nc32)cc1	118269316	OUSAALCAXDROTN-UHFFFAOYSA-N	241.250	2.135	0	1	BEAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H]([C@H]1c1ccccc1)N2C	169325303	ODWJKBSYGHJPOP-FQUUOJAGSA-N	245.322	2.036	0	1	BEAF	
C[S@](=O)CCCCCCCCC(=O)O	535384579	XZYIQKMSOAQJCG-AWEZNQCLSA-N	220.334	2.180	0	1	BEAF	biogenic,in-vitro
CN1Cc2cc(O)ccc2N(C)[C@H]1c1cc[nH]c1	653722911	VCQQBALKFNTEFM-AWEZNQCLSA-N	243.310	2.301	0	1	BEAF	
C[C@@]12CCCC[C@H]1CC[C@@H]1OC(=O)CN=C12	653831344	UMVOEQUNBZNHSL-OUJBWJOFSA-N	221.300	2.343	0	1	BEAF	
CCCNC(=O)Nc1nc(C)c(O)c(C)c1C	1857763614	GHVNQFRUFZNKTK-UHFFFAOYSA-N	237.303	2.244	0	1	BEAF	
C[C@@H]1C2=CC(=O)O[C@H]2[C@@H]2O[C@@H]3C[C@@H](C)[C@]2(C)[C@@]31C	2356532166	HEEYFYOVACYTBP-YQLBLRIQSA-N	248.322	2.308	0	1	BEAF	
CC=C(C)C(=O)OC[C@@H](C)COC(=O)C(C)C	2356685776	FLTVZJARTYUYKH-JTQLQIEISA-N	242.315	2.331	0	1	BEAF	
C=C1OC(=O)c2c(OC)cc(OC)cc2OC1=C	2356797217	NRAVKDZGAOIRPF-UHFFFAOYSA-N	248.234	2.280	0	1	BEAF	
O[C@@H]1CN=C2CCCc3c2n(c2ccccc32)C1	2480465	MULLBSJCTTXDJK-SNVBAGLBSA-N	240.306	2.141	0	1	BEAF	
C/C(=C1/CN2CCC1CC2)c1cc(C)no1	13802448	WXVPGWDUSKNVGB-ZRDIBKRKSA-N	218.300	2.482	0	1	BEAF	
N[C@@H](C/C=C/c1ccccc1)Cc1c[nH]cn1	29401863	JQCKGYNRROHKNT-LVDDQXARSA-N	227.311	2.383	0	1	BEAF	
O=C(O)/C(O)=C/c1cc2ccccc2o1	33815199	HWAZSODLCGWAQX-TWGQIWQCSA-N	204.181	2.416	0	1	BEAF	
O[C@H]1c2ccccc2[C@H]2N[C@H]1c1ccccc12	100649298	IMCJXWYFNKLZSJ-KKUMJFAQSA-N	223.275	2.467	0	1	BEAF	
CCC1=NNC(=O)[C@@H]1SCc1ccccc1	101879884	SPSGQHQMQLSASC-LLVKDONJSA-N	234.324	2.184	0	1	BEAF	
COc1c2c(cc3ccoc13)C=C[C@@H](O)O2	238742324	YXCORZFYRFZUOV-VIFPVBQESA-N	218.208	2.165	0	1	BEAF	
Cc1ccc2c(ccc3nc(C[C@H](C)O)[nH]c32)n1	586888255	CATCTDIDCGQRSU-VIFPVBQESA-N	241.294	2.343	0	1	BEAF	
Fc1ccc(S)cc1-c1nc2ncc[nH]c-2n1	587142668	KCMCGNTVMFGDCB-UHFFFAOYSA-N	246.270	2.399	0	1	BEAF	
CC=Cc1cc2c(c(=O)o1)C(=O)C[C@H](C)O2	2356442854	SHGIAYIFKLLQOL-ZETCQYMHSA-N	220.224	2.027	0	1	BEAF	
CC(=O)[C@]12C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]1OC2=O	2356393993	ZVAYEZANAWWTBN-NCTUQNNGSA-N	236.311	2.333	0	1	BEAF	
COC(=O)c1cc2ccc3occc3c2oc1=O	38436636	ZYNDOVZEZDBUKQ-UHFFFAOYSA-N	244.202	2.326	0	1	BEAF	
C=C(C(=O)O)[C@@H](O)c1ccc(C(F)(F)F)cc1	71784232	AXZZCQOYDFAONT-SECBINFHSA-N	246.184	2.380	0	1	BEAF	
CC[C@@H](C)/C=C\[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C	238788891	ILDJSXPOMKNCOL-MDIKGNHMSA-N	226.316	2.147	0	1	BEAF	
Cc1ccc([C@@]2(C)CCC(=O)O2)c(O)c1	473135341	HNFTTYIOFJPHQE-GFCCVEGCSA-N	206.241	2.253	0	1	BEAF	
Cc1ccc(NC(=O)C[C@@H](N)N=O)cc1Cl	957590572	OGYNBOHEVTUZCC-VIFPVBQESA-N	241.678	2.028	0	1	BEAF	
CC(=O)Oc1c(C)c(O)nc2ccccc12	1857637617	HPAUMERYGUHOIT-UHFFFAOYSA-N	217.224	2.174	0	1	BEAF	
c1cc(-c2nc3c4c(ncc3[nH]2)CCCC4)no1	13757022	RVDZQXGLWJSUIK-UHFFFAOYSA-N	240.266	2.492	0	1	BEAF	
CC(=O)Cc1cc(O)cc2c1OC(C)(C)CC2=O	207704641	SWDFJVCIYBYUKG-UHFFFAOYSA-N	248.278	2.268	0	1	BEAF	
NC(=O)c1ccc2ncn(-c3ccccc3)c2c1	13782587	WQIOVRLURNCBDL-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	
COc1cccc2c1OC[C@@H]1[C@@H]2CCCN1C	27756533	GFCDMVGEDLAHIF-ZYHUDNBSSA-N	233.311	2.265	0	1	BEAF	
CCCOC(=O)CCc1ccc(O)c(OC)c1	28643807	SPWKTSDNFHMAMM-UHFFFAOYSA-N	238.283	2.287	0	1	BEAF	in-vitro
Cc1cccc2c1C(N)=N[C@@H](C1CCC1)N2	29055783	IIVDXXYINPJHPU-ZDUSSCGKSA-N	215.300	2.252	0	1	BEAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnco1	53683095	PARUDDGQWSBIIO-QMMMGPOBSA-N	241.291	2.291	0	1	BEAF	in-vivo
OCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586894622	PDMGDEUAIODNSL-UHFFFAOYSA-N	248.179	2.256	0	1	BEAF	
CC[C@H](C)C(=O)[C@@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C	2356470070	LYIHRLYQELBUKR-HKLXJQGRSA-N	226.316	2.247	0	1	BEAF	
Cc1c(O)cc(O)cc1[C@@H](C)[C@@H](C)OC=O	13335211	XUZKAVLWQWBRNE-IONNQARKSA-N	224.256	2.071	0	1	BEAF	biogenic
COc1ccc2c(c1)[C@H](CNC(C)=O)CCC2	26985296	MHORJSLPVZDMOR-LBPRGKRZSA-N	233.311	2.251	0	1	BEAF	
C=C=CCOc1ccc(C(=O)OC)cc1	28705303	MOGKQDCFPHBTPX-UHFFFAOYSA-N	204.225	2.193	0	1	BEAF	
CN1CC[C@@]23C[C@H]1CC[C@@H]2Oc1c(O)cccc13	100685664	CFTBJOBXKMLPAY-DGFSRKRXSA-N	245.322	2.279	0	1	BEAF	
CN1[C@@H]2C=C(c3cccnc3)C[C@@H]1CC2	169337403	OZAJXVSFXYHSBL-STQMWFEESA-N	200.285	2.332	0	1	BEAF	
CC[C@H](O)c1nc2cc(C(F)(F)F)cnc2[nH]1	586901677	WYKSXACNBYDKGE-ZETCQYMHSA-N	245.204	2.420	0	1	BEAF	
CC1=C2C(=O)O[C@H](c3ccco3)[C@]2(C)CC[C@@H]1O	2356590467	NXIVBEINPTVKFF-MRCXROJRSA-N	248.278	2.355	0	1	BEAF	
Oc1c2ccccc2nn1Cc1ccncc1	13820716	CCQHOHFLKNMENI-UHFFFAOYSA-N	225.251	2.185	0	1	BEAF	in-vivo
CN1CC[C@]2(CCCc3cc(O)ccc32)C1	27722560	MQXLGPFGUDOQBJ-CQSZACIVSA-N	217.312	2.302	0	1	BEAF	
Cc1cc(C2=C[C@@H]3CC[C@H](C2)N3C)on1	36079909	ILQLIERRCNKFIW-WDEREUQCSA-N	204.273	2.233	0	1	BEAF	
CC1=CC(=O)O[C@@H](C[C@H]2CCCCN2C)C1	85662224	JFFVCKNYHMIHTF-VXGBXAGGSA-N	223.316	2.123	0	1	BEAF	endogenous,in-man
Clc1ccc(C2=C[C@@H]3CNC[C@H](C2)C3)nn1	95576378	BEXHXBAKDDOWBF-BDAKNGLRSA-N	235.718	2.143	0	1	BEAF	
Clc1ccc2c(n1)CC[C@]21C[C@@H]2CC[C@@H]1N2	100054823	WHUNCWUSPHKGSY-QWRKXWFKSA-N	234.730	2.443	0	1	BEAF	
CC(=O)N1C(=O)C=CC[C@@H]1/C=C/c1ccccc1	299839202	XFNBGOIMESYXQV-PLSXKVAHSA-N	241.290	2.403	0	1	BEAF	
Cc1ccc(NC(=O)C[C@H](N)N=O)cc1Cl	957590571	OGYNBOHEVTUZCC-SECBINFHSA-N	241.678	2.028	0	1	BEAF	
CC(C)(O)[C@@H]1Cc2cc(O)c(Cl)cc2O1	2356801332	RMTOIUQGNKAACC-JTQLQIEISA-N	228.675	2.120	0	1	BEAF	
CNC(=O)CCc1c(O)ccc2ccccc12	13560912	CWBQWBZAZCZJLP-UHFFFAOYSA-N	229.279	2.224	0	1	BEAF	
CCCN(CCC)[C@@H]1CCn2ncc(C=O)c2C1	13672682	GFJQMJYOLGYPBB-CYBMUJFWSA-N	249.358	2.132	0	1	BEAF	
Nc1nc(/C=C/c2ccccc2)c2nc[nH]c2n1	27989885	HLEIRHMCTPDEJE-VOTSOKGWSA-N	237.266	2.106	0	1	BEAF	
O=C1CCCc2nc3ccc4nccn4c3cc21	40859816	KRHJVJMHAOHZPV-UHFFFAOYSA-N	237.262	2.402	0	1	BEAF	
CC(C)C1=NNC(=O)[C@H]1Sc1ccccc1	101877764	FLKQLOCOFOLPTB-NSHDSACASA-N	234.324	2.289	0	1	BEAF	
CC(=O)c1ccc2c(c1)[Si](C)(C)C[Si]2(C)C	198036852	DYPZSFNWSXMJPR-UHFFFAOYSA-N	248.474	2.273	0	1	BEAF	
COc1cc(C=O)c2c(OC)cccc2c1O	238767014	HZMGUKYDUNNHMG-UHFFFAOYSA-N	232.235	2.375	0	1	BEAF	
CC(C)(C)c1ccc2nc(COCCN)[nH]c2c1	587246679	UISCULOJKDHHPI-UHFFFAOYSA-N	247.342	2.336	0	1	BEAF	
C[C@H](O)CCCC=CC[C@@H]1OC(=O)C[C@H]1C	2356776477	SZYCBJGUAAOPDY-WOPDTQHZSA-N	226.316	2.435	0	1	BEAF	
CCCc1ncc(CN2CC=CC=C2C)c(=N)[nH]1	2356865413	WKQIMWXDMPHCAA-UHFFFAOYSA-N	244.342	2.117	0	1	BEAF	
Fc1cc([C@H]2C[C@@H]3CC[C@H]2N3)cnc1Cl	13491717	PKAQUVZVSSGSES-QXFUBDJGSA-N	226.682	2.482	0	1	BEAF	
CC[C@H](C)c1oc(C[C@H](C)O)cc(=O)c1C	14441985	KZLVNRCVVWMOEH-IUCAKERBSA-N	224.300	2.385	0	1	BEAF	
CC(C)(O)CCc1cc2ccc(O)cc2oc1=O	14489240	YPEZYGHWEFXBSN-UHFFFAOYSA-N	248.278	2.202	0	1	BEAF	
C[C@@H]1CCCc2nc3ccccc3c(=O)n21	29324399	YUNQTDWKCHAMBY-SECBINFHSA-N	214.268	2.294	0	1	BEAF	
CCN(C)c1nc(-c2ccccn2)ncc1OC	116191167	ZICRZUDJDSJZOT-UHFFFAOYSA-N	244.298	2.003	0	1	BEAF	
CC(=O)N(CCc1c[nH]c2ccccc12)C(C)=O	145477319	VEVOJILUBGTUNQ-UHFFFAOYSA-N	244.294	2.105	0	1	BEAF	
CC(=O)O[C@H]1C[C@H]2C[C@H]1CN2Cc1ccccc1	253635135	CEYKSYHOKKXLMF-ZNMIVQPWSA-N	245.322	2.213	0	1	BEAF	
O=C(O)CCCCCCCC=CCO	2356611584	BPHFVCJDRAVONJ-UHFFFAOYSA-N	200.278	2.350	0	1	BEAF	
O=C1c2cccn2C[C@@H]2Cc3ccccc3N12	205715733	JYUMOKUCVYBIKV-NSHDSACASA-N	224.263	2.073	0	3	BEAF	
COc1ccc(CN2CC(C)(C)C2=O)c(OC)c1	1613172	IETVEXQRWQFDLV-UHFFFAOYSA-N	249.310	2.072	0	1	BEAF	
COC(=O)C[C@H](O)CCCCCCC[C@@H](C)O	13485469	SEZWPDNGTCYOOK-VXGBXAGGSA-N	246.347	2.022	0	1	BEAF	biogenic
Cc1cc(Br)c(Cl)[n+](C)c1	29407546	ALVRQJSNXDNOOP-UHFFFAOYSA-N	221.505	2.235	0	1	BEAF	
COC(=O)N1CCCC(=O)[C@@H]1Cc1ccccc1	40566903	KMIPCSMBPYAYSH-LBPRGKRZSA-N	247.294	2.029	0	1	BEAF	
CCCC(=O)c1cc2cc(C(N)=O)ccc2[nH]1	82151391	NSMIRZBXLNLXDX-UHFFFAOYSA-N	230.267	2.250	0	1	BEAF	
CCN(Cc1cnc[nH]1)c1cccc(OC)c1	96177528	UYDUFDUVSDKARK-UHFFFAOYSA-N	231.299	2.445	0	1	BEAF	
COc1ccc(F)c(F)c1[C@H]1C[C@H]1CN	653707685	FENDHYYWMBLNEX-BQBZGAKWSA-N	213.227	2.036	0	1	BEAF	
COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)C2	2356376552	USOCQJURZDCWPN-YFKPBYRVSA-N	242.658	2.156	0	1	BEAF	
NC1=N[C@@H](CCC2(c3ccccc3)CC2)CO1	117259615	OSJWGWOEPQWSLS-LBPRGKRZSA-N	230.311	2.212	0	1	BEAF	
CCCC(=O)N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(C)[C@@H]53	195477164	PBKXDKBOHVPXKQ-WHRQKOPFSA-N	245.366	2.439	0	1	BEAF	
COc1cc(OC)c(OC)cc1/C=C\CCO	210979464	DTSLBABWMRJFAX-XQRVVYSFSA-N	238.283	2.108	0	1	BEAF	
CC1=C[C@@H]2[C@H]3C[C@@H]1[C@@]3(CO)CCC[C@]2(C)CO	238751680	WVWAWZXCCMYZCF-JARUQAPTSA-N	236.355	2.360	0	1	BEAF	
OCc1ccc(-c2nc3ccncc3[nH]2)cc1	586895672	SOBGABUHJHREQV-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
CCOC(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1	586917144	MRQNVIHBLSTRIE-WRWORJQWSA-N	246.266	2.199	0	1	BEAF	
CC(C)(Cl)c1nc2cc(N)c(N)cc2[nH]1	587008346	NYQCGGFGBMOIHR-UHFFFAOYSA-N	224.695	2.201	0	1	BEAF	
C[C@@H]1c2c[nH]c3cccc(c23)S[C@@H]1C(N)=O	26938474	GMLGLVHVVDFOLB-KBUNVGBDSA-N	232.308	2.231	0	1	BEAF	
COc1ccccc1[C@@H]1CC=CC(=O)O1	72122644	DBZFFFFNWQSTIE-NSHDSACASA-N	204.225	2.239	0	1	BEAF	
Clc1cccc2nc(CC3OCCO3)[nH]c12	586907147	FEJYNEFWPPRIQD-UHFFFAOYSA-N	238.674	2.132	0	1	BEAF	
Clc1ccc2nc([C@H]3CCOC3)[nH]c2n1	586911698	LGJIVYUVKKIDJA-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
Oc1ccc2ncn([C@H]3C[C@H]4CC[C@H]3C4)c2n1	653670308	HLMDZXBAWBKDOY-QXEWZRGKSA-N	229.283	2.498	0	1	BEAF	
CCC[C@@H]1CCC[C@H](O)CCCC(=O)O1	14683808	PPXGPMYYKWZILB-WDEREUQCSA-N	214.305	2.413	0	1	BEAF	
CCc1c[nH]n2c(=O)c3ccccc3cc12	105573691	UZYOAABLDARZHO-UHFFFAOYSA-N	212.252	2.343	0	1	BEAF	
COc1ccc2cc(C[C@H](O)[C@@H](C)O)ccc2c1	141306382	MCZLAGYGEYMZAQ-BMIGLBTASA-N	246.306	2.133	0	1	BEAF	
COc1cncc(C2=C[C@@H]3C[C@H](C2)CN(C)C3)c1	169295099	PMQMQOADOYNRNP-NWDGAFQWSA-N	244.338	2.445	0	1	BEAF	
Cc1cccc2nc([C@@H](N)[C@H](C)F)[nH]c12	587121953	AQBMISDEVZSRHQ-CBAPKCEASA-N	207.252	2.229	0	1	BEAF	
Cc1cccc(-c2n[nH]c3c2CCNCC3)c1	1857646301	NUKURUWIGKHOEL-UHFFFAOYSA-N	227.311	2.073	0	1	BEAF	
COc1ccc(-c2cncnc2)c(OC)c1	1250598374	OCFLNWJFKATDBV-UHFFFAOYSA-N	216.240	2.161	0	1	BEAF	
CC(=O)CC[C@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2	100776602	WFJIRKYCKBTOGT-XQQFMLRXSA-N	224.300	2.130	0	1	BEAF	endogenous,in-man
CCC(=O)O[C@H]1C[C@@H](C(C)(C)O)CC=C1C	103214180	YQEAWEYFIQRUQU-QWRGUYRKSA-N	226.316	2.435	0	1	BEAF	
N[C@@H]1Cc2c3n(c4ccccc24)C(=O)CC[C@H]3C1	27896613	KNVDUZNZYYTTMA-UWVGGRQHSA-N	240.306	2.432	0	1	BEAF	
CSC=CC(=O)OC[C@H](O)c1ccccc1	2356661005	PWKCZCDJWGKWSE-NSHDSACASA-N	238.308	2.140	0	1	BEAF	
O=C(O)C1=NCCCC1=Cc1ccc(O)cc1	2356803769	XKCVWYIEVFGXQQ-UHFFFAOYSA-N	231.251	2.095	0	1	BEAF	
CC1(C)N=C(c2ccc(O)cc2)N(O)C1(C)C	40867049	XWROQPASEVRQSO-UHFFFAOYSA-N	234.299	2.401	0	1	BEAF	
COC/C=C/c1ccc2c(c1)C[C@@H](O)C(C)(C)O2	238771705	VMLZITRLQHOQKZ-ISZGNANSSA-N	248.322	2.421	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Cl)cc2[nH]1	587234260	DJEYSOJYDSWISH-SFYZADRCSA-N	249.701	2.066	0	1	BEAF	
CCCC(=O)NCCc1cc(OC)ccc1F	1857546494	GAHURDTUQLQGEN-UHFFFAOYSA-N	239.290	2.293	0	1	BEAF	
CSC1=NC(=Cc2ccccc2)C(=O)N1C	1857593273	TUZDVWFPOBZFFC-UHFFFAOYSA-N	232.308	2.219	0	1	BEAF	
CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12	14455625	AWOMKVFSCPBMJX-ZDUSSCGKSA-N	231.295	2.296	0	1	BEAF	
C[C@H]1NC[C@H](C(=O)O)c2c1[nH]c1ccccc21	2356477477	XPQOARAAVQVKOK-APPZFPTMSA-N	230.267	2.000	0	1	BEAF	
CCC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1	37538610	MIVUPRDUVRZJCA-UHFFFAOYSA-N	246.262	2.329	0	1	BEAF	
COc1cc2c(cc1O)C(=O)[C@H](C)[C@@H](C)C2	72106841	QRXKBYPNTKDXIG-JGVFFNPUSA-N	220.268	2.412	0	1	BEAF	in-vitro
O=C(O)c1ccc(-c2ccc3nonc3c2)o1	1857760167	LTZNCNOQNXNXMR-UHFFFAOYSA-N	230.179	2.181	0	1	BEAF	
Cc1cc2c(c(C)c1CC(=O)O)C(=O)[C@@H](C)C2	14682893	UYEZJDNVWNIIKS-QMMMGPOBSA-N	232.279	2.305	0	1	BEAF	endogenous,in-man
CC1=c2ccncc2=C(C)[C@@H]2C1=Nc1ccccc12	205450092	SUYXJDLXGFPMCQ-INIZCTEOSA-N	246.313	2.306	0	1	BEAF	
Fc1cc(F)cc(CN2CCN=C2S)c1	10250	MNNGWLVRLSVHIF-UHFFFAOYSA-N	228.267	2.066	0	1	BEAF	
COc1ccc2cccc(CONC(C)=O)c2c1	21041	LPLXHIFOETWXPZ-UHFFFAOYSA-N	245.278	2.416	0	1	BEAF	
CN1C(=O)CC[C@@H]2c3ccccc3CC[C@H]21	13861377	GREXNIICGIQJBG-CHWSQXEVSA-N	215.296	2.337	0	1	BEAF	
CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnco1	53683093	PARUDDGQWSBIIO-MRVPVSSYSA-N	241.291	2.291	0	1	BEAF	in-vivo
CCCc1cc(=O)oc2c(OC)c(O)ccc12	72116574	AQJZNJNIPJYGOY-UHFFFAOYSA-N	234.251	2.460	0	1	BEAF	
N=C(N[C@H]1C[C@@H]2CC[C@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100653386	BUMBJLLNFQQQKG-HUXGKSLCSA-N	247.386	2.478	0	1	BEAF	
CC(C)[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C(CO)[C@@H]2[C@H]13	102165023	HMEPWRJNLAEXQI-LFHLZQBKSA-N	234.339	2.422	0	1	BEAF	
CCC(=O)NCC[C@H]1CC(CC)(CC)C(=O)O1	103286431	XFUWYJHJTFSTAR-JTQLQIEISA-N	241.331	2.025	0	1	BEAF	
O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	103942311	ICADOOZKXUCFKT-UHFFFAOYSA-N	215.150	2.205	0	1	BEAF	
C=CC(=O)OCCO[C@H]1[C@H]2CC[C@H]1[C@H]1C=CC[C@H]21	473090219	VPQCXNHTQSRYAT-MJDBTJCESA-N	248.322	2.333	0	1	BEAF	
Oc1nccc2nc(-c3ncccc3Cl)[nH]c12	587065504	QYYKZPKMZRSCFQ-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
CC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446440	WVALDXGUMRTILD-VHSXEESVSA-N	218.252	2.221	0	1	BEAF	
C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H](C2CC2)O1	169303231	CJXQZICKQYZDEJ-RDDDGLTNSA-N	238.283	2.137	0	3	BEAF	
CCCc1nccc2nc3[nH]c(=O)sc3cc12	13741975	DHSCTPRZXYPZSY-UHFFFAOYSA-N	245.307	2.485	0	1	BEAF	
CN[C@]12CC[C@H](CN)C[C@@H]1CCc1ccccc12	29570733	QIQULVBMGCYJCX-DUVNUKRYSA-N	244.382	2.423	0	1	BEAF	
CO/C=C\c1cc2ccc(=O)oc2cc1OC	95909914	UBVZPPSBGZICHG-WAYWQWQTSA-N	232.235	2.419	0	1	BEAF	biogenic,in-vitro
Cc1cc2oc3nnnc-3c(O)c2cc1C	100836416	SRHCEXFUGKBOBW-UHFFFAOYSA-N	215.212	2.045	0	1	BEAF	
COc1cc2nc(C[C@H](C)O)[nH]c2cc1Cl	586893766	WNXQWCRVFLYDLL-LURJTMIESA-N	240.690	2.148	0	1	BEAF	
Clc1cc2nc(C3=COCC3)[nH]c2cn1	586911900	AOUOJJBUSONKHM-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
Oc1cc2cc(Br)ncc2[nH]1	957582584	USLLNOHSAZZEGM-UHFFFAOYSA-N	213.034	2.031	0	1	BEAF	
CC1=NN2C(=O)[C@@H](C)Oc3ccc(C)cc3[C@@H]2C1	1857629402	ANWXXEWIWMVXBP-PWSUYJOCSA-N	244.294	2.425	0	1	BEAF	
CC1(C)CN2CCNCc3ccc(F)c1c32	1911573464	DEWKGHLQCAFIJI-UHFFFAOYSA-N	220.291	2.027	0	1	BEAF	
CC1(C)N(O)C(c2cccs2)=C[N+]1=O	13116858	YGFNJIRCSJHNFM-UHFFFAOYSA-N	211.266	2.266	0	3	BEAF	
C[C@@H](O)C=C[C@]1(C)C=CCC(C)(C)C1=O	2356390888	MGSBKWPNOWBJCU-MFKMUULPSA-N	208.301	2.485	0	1	BEAF	
C[C@H](N)C12CC3CC(C1)CC([C@@H](C)N)(C3)C2	4338789	KYSLSKQSMMRYDC-NRQKDGHCSA-N	222.376	2.267	0	1	BEAF	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccco1)C2	103234861	JBTLJHIQAFDIPV-URLYPYJESA-N	235.283	2.062	0	1	BEAF	
Cc1nc(C(=O)O)cc2c1[nH]c1ncccc12	28867852	UUPIRBDZYDUBGP-UHFFFAOYSA-N	227.223	2.118	0	1	BEAF	
N[C]1SC=CN1Cc1ccc(F)cc1	2356829015	VRSRFXNVURMCHL-UHFFFAOYSA-N	209.269	2.251	0	1	BEAF	
CCC/C=C/c1ccc2c(O)nc(O)nc2n1	587562098	YFFNJOCNXFJOMG-SNAWJCMRSA-N	231.255	2.249	0	1	BEAF	
CCc1cc(C)c2c(c1O)C(=O)O[C@H](C)C2	1857562570	UPTLPRXAVVHDII-MRVPVSSYSA-N	220.268	2.364	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@H](C(C)C)[C@@H]2O	13305404	PGKKUWCFPBWXKF-CHWSQXEVSA-N	236.267	2.045	0	1	BEAF	biogenic
Cc1cccc2ncc(CSC[C@@H](C)O)n12	26716648	KXPRDIURWPGDOT-SNVBAGLBSA-N	236.340	2.257	0	1	BEAF	
C/C=C/C=C/C=C/[C@H]1C[C@@H](O)C[C@@H](O)[C@@H]1C	84704687	AOFKGHCPEZTWMZ-KXIQJYATSA-N	222.328	2.443	0	1	BEAF	
O=C(Cc1ccccn1)c1cc2n(n1)CCCC2	96911173	ROSCJDZSTKDMOU-UHFFFAOYSA-N	241.294	2.040	0	1	BEAF	
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1cccs1	103235782	AVPLJGTVJHPLJL-MYJAWHEDSA-N	237.324	2.188	0	1	BEAF	
CC/C=C/COCN1C=CN(C)/C1=C/N=O	135930551	SHSDJRPWCQAIRP-KYCHFLPXSA-N	223.276	2.211	0	1	BEAF	
O=C1Sc2ccccc2C2=NCCCN12	202177025	YDKBMIFGWFISIE-UHFFFAOYSA-N	218.281	2.365	0	1	BEAF	
CCOC(=O)Cc1cc2c3c(cccc3n1)CC2	587211941	MXBHNHWSGAEIOA-UHFFFAOYSA-N	241.290	2.439	0	1	BEAF	
CC(C)(C)C(=O)N1CCC[C@](C)(c2cc[nH]n2)C1	621431847	RQSLZBKPMOLKRY-AWEZNQCLSA-N	249.358	2.336	0	1	BEAF	
N[C@H](Cc1csc2ccccc12)N=O	958589409	JLHKTAMFSGNTKG-JTQLQIEISA-N	206.270	2.495	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@H]1N2	100645079	JEZUFWYDKGYUCS-SYQHCUMBSA-N	245.322	2.084	0	1	BEAF	
CC[n+]1cccc2c1CC[C@H]1CC[C@H](O)C[C@@H]21	26270687	YJWXSCWKVFHACU-MBNYWOFBSA-N	232.347	2.185	0	1	BEAF	
CCCCC(=O)c1ccc([C@@H](O)[C@H](C)O)o1	2356797934	OPYJFZAEBBEQJG-UFBFGSQYSA-N	226.272	2.067	0	1	BEAF	
N[C]1Nc2sc3c(c2C(=O)S1)CCCC3	2356862877	RUEBDMMXKOPRKO-UHFFFAOYSA-N	239.345	2.331	0	1	BEAF	
c1ccc([C@@H](C2COCOC2)N2CCCC2)cc1	39215604	IPXCVWKLHCMVPJ-HNNXBMFYSA-N	247.338	2.444	0	1	BEAF	
COc1ccc2[nH]cc(CCc3nnco3)c2c1	473165432	CCWOIVFWOGTGCZ-UHFFFAOYSA-N	243.266	2.345	0	1	BEAF	
CN(C)C[C@@H]1Cc2cc(Cl)ccc2C1=O	299826791	OARIIJVXPKFZOU-VIFPVBQESA-N	223.703	2.257	0	1	BEAF	
Clc1cc2nc([C@@H]3CCOC3)[nH]c2cn1	586911739	MEGLOEYOKWMVRX-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
Cc1ccc(OCc2nc3cnncc3[nH]2)cc1	587565565	MGMHAORSBVZHSC-UHFFFAOYSA-N	240.266	2.240	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CC1)O2	587405796	NKQLIXXCTJSSMJ-GFCCVEGCSA-N	217.268	2.321	0	1	BEAF	
CC(C)Cc1ccc(S(C)(=O)=O)cc1	166123541	HRHZVFKTPFMCPP-UHFFFAOYSA-N	212.314	2.289	0	1	BEAF	
CN1CCC[C@@]2(CC(c3ccccc3)=NO2)C1	73156048	ITNGAIOKRIBHTF-CQSZACIVSA-N	230.311	2.275	0	1	BEAF	
C[C@H](c1ccccc1)c1cccc(=O)n1O	299835753	LLBBXZMTRGYODH-SNVBAGLBSA-N	215.252	2.237	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCCO1)O2	587414457	VINONQOEPFSQEK-OLZOCXBDSA-N	247.294	2.090	0	1	BEAF	
COC(C)(C)C[C@@H]1NCCc2ccc(O)cc21	963353544	SFYHNTMZGQFPJR-ZDUSSCGKSA-N	235.327	2.394	0	1	BEAF	
CC(=O)[C@]12C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@H]1OC2=O	2356393994	ZVAYEZANAWWTBN-NQTPJRRRSA-N	236.311	2.333	0	1	BEAF	
CC1=C[C@@H]2[C@H](O)[C@H]3OC(=O)C=C3C(C)(C)[C@@H]2CC1	2356538076	QPSXGPKMLOFJDQ-DJBIQUGXSA-N	248.322	2.211	0	1	BEAF	
CC(=O)O[C@H](C)[C@H](C)c1cc(O)cc(O)c1C	2356815523	CSNYQJREWSYZSM-IONNQARKSA-N	238.283	2.461	0	1	BEAF	
CNCCNc1nnc(-c2ccccc2)cc1C	27564541	FAXNSIHPVPBXIA-UHFFFAOYSA-N	242.326	2.083	0	1	BEAF	
FC(F)(F)[C@H]1C[C@@H]2SC=C[C@@H]2CN1	29039127	GREAODPVGMEGMN-DSYKOEDSSA-N	209.236	2.156	0	1	BEAF	
CC(C)C[C@](N)(Cc1ccccc1)C(=O)O	1857768726	OKBUZPNBRSWPNC-ZDUSSCGKSA-N	221.300	2.057	0	1	BEAF	
CC(=O)[C@@H](C)c1c(C)c(O)c(C)c(O)c1C=O	28537982	CBUOBMSAFIYYEJ-ZCFIWIBFSA-N	236.267	2.220	0	1	BEAF	
COc1cccc(C#Cc2nc(C)ccc2N)c1	34218282	QCJAHNVWWBKYPB-UHFFFAOYSA-N	238.290	2.381	0	1	BEAF	
Cc1nccc2[nH]c([C@H]3CC[C@@H](O)CC3)nc12	586896804	QINJHGXCSWRCBB-AOOOYVTPSA-N	231.299	2.285	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCOC1)O2	587414589	WCVKCKYWJDXWBW-AWEZNQCLSA-N	247.294	2.092	0	1	BEAF	
CC(=O)Nc1c(C)[nH]c2c(C(=O)O)cccc12	587639005	YHNBFACWTSTQRQ-UHFFFAOYSA-N	232.239	2.133	0	1	BEAF	
CC(C)Sc1nc2c(N)nc(Cl)nc2[nH]1	957848318	RFGAGUIBKBPOMD-UHFFFAOYSA-N	243.723	2.089	0	1	BEAF	
CC1=C2[C@H](C=C3CCC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O	2356588516	XGWYTVVEGPJXCK-JPRMETQZSA-N	248.322	2.356	0	1	BEAF	
Cc1ccc(-n2cnc(=O)c3cccnc32)cc1	987801	XEMGBDUNRQXKKG-UHFFFAOYSA-N	237.262	2.089	0	3	BEAF	
CC(=O)N1CCC2(CC1)CN(c1ccccc1)C2	4238191	COOWZZAQWSQMEP-UHFFFAOYSA-N	244.338	2.135	0	1	BEAF	
c1ccc2c(c1)CC[C@H]1[C@@H]2N=C2SCCN21	28768119	JKOXYKRKFOMZGF-NWDGAFQWSA-N	230.336	2.461	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CCC2(O)O)C1(C)C	2356732042	TUWWTQRJWLLWJE-LZQZFOIKSA-N	224.344	2.396	0	1	BEAF	
C[C@@H](O)[C@@H](O)c1ccc2c(c1)C=CC(C)(C)O2	2356819269	FATQBXDVHANYCN-NOZJJQNGSA-N	234.295	2.285	0	1	BEAF	
C[C@H](CCN1CCN=C1N(C)C)c1ccccc1	36386692	XEOYQWYVULQCEA-CYBMUJFWSA-N	245.370	2.413	0	3	BEAF	
CC[C@@H]1OCCC[C@H]1c1nc2cnncc2[nH]1	586911925	NAJUSOAKHIBHRF-KCJUWKMLSA-N	232.287	2.026	0	1	BEAF	
NC(=O)N(C(=O)c1ccccc1)c1ccccc1	113076736	XYFMGGWVGACNEC-UHFFFAOYSA-N	240.262	2.412	0	1	BEAF	
Clc1c2n(c3ccccc13)CCNCC2	13535383	UIEYJOPXJSOSFS-UHFFFAOYSA-N	220.703	2.440	0	1	BEAF	
O=C1c2ccsc2CC[C@H]1n1ccnc1	27332446	JYCPDLJWYSGIRA-SECBINFHSA-N	218.281	2.315	0	1	BEAF	
C[C@@H]1C[C@H]2C[C@@H](O)[C@]34CCCN5C[C@H]3C[C@H]2[C@@]54C1	238735891	REEJTMHZRJTIIV-MFYZAHMOSA-N	247.382	2.268	0	1	BEAF	
Nc1ccc(/C=C\c2nc3cnncc3[nH]2)cc1	587252208	SXFDZLWNBSNSSA-UTCJRWHESA-N	237.266	2.106	0	1	BEAF	
CC(C)(C)[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587562088	PMRDBCUTDYEMSZ-QMMMGPOBSA-N	245.282	2.122	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(=N)[nH]cc2[nH]1	587971295	YIWMKWCGWVBCEK-RKDXNWHRSA-N	228.299	2.440	0	1	BEAF	
Cc1n[nH]c2c1[C@H](c1ccc(F)cc1)CC(=O)N2	88616	RWORXYCJNYJZFB-JTQLQIEISA-N	245.257	2.331	0	1	BEAF	
CCCOc1nccnc1[C@@H]1CN2CCC1CC2	13743098	OMUAJMMRMCPDBL-GFCCVEGCSA-N	247.342	2.075	0	1	BEAF	
C=CC(=O)Oc1ccc(C(=O)OCCC)cc1	14969005	CYNCOZVAZDIBKD-UHFFFAOYSA-N	234.251	2.345	0	1	BEAF	
COc1ccc2c(c1)CC[C@H](n1ccnc1)C2=O	27407162	SNMZTDCRYVMSKU-ZDUSSCGKSA-N	242.278	2.262	0	1	BEAF	
CNCCC[C@@H]1CCO[C@H](c2ccccc2)O1	71281979	VHMOMQNESQLELI-KGLIPLIRSA-N	235.327	2.490	0	1	BEAF	
OCC[C@]1(c2cc3ccccc3o2)CCCNC1	95581674	QLSUBNPMUSWHLS-OAHLLOKOSA-N	245.322	2.436	0	1	BEAF	
Cc1nc2ccc(F)cc2c2c1C(=O)CC2=O	103289495	HEDZVPRONHQVAU-UHFFFAOYSA-N	229.210	2.451	0	1	BEAF	
CCCCn1nnc2c([N+](=O)[O-])cccc21	223450243	VZHNNQPKRYXCGN-UHFFFAOYSA-N	220.232	2.140	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cc3c(cc2[nH]1)OCO3	586902139	ZLRDXSMCIZKOIJ-JTQLQIEISA-N	248.282	2.371	0	1	BEAF	
Cc1ccnc2[nH]c(COC(F)(F)F)nc12	587123135	GTAJWIHEOUGEOU-UHFFFAOYSA-N	231.177	2.303	0	1	BEAF	
C[C@H](F)[C@@H](N)c1nc2cccc(F)c2[nH]1	587124345	NHBKWWFCLRGBRA-YLWLKBPMSA-N	211.215	2.060	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnco1)O2	587395633	SSOGDDOYRCRHJJ-LLVKDONJSA-N	244.250	2.272	0	1	BEAF	
N[C@@H](COc1ccc(Cl)cc1Cl)N=O	958518055	GJJCFLHCPYGVOF-MRVPVSSYSA-N	235.070	2.423	0	1	BEAF	
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1O	1857749086	CUEVBJLQQCIKLX-UHFFFAOYSA-N	245.156	2.100	0	1	BEAF	
CCCc1ncc(CN2[CH]C=CC=C2C)c(=N)[nH]1	2356833221	NHPVEIBOSSDPGX-UHFFFAOYSA-N	243.334	2.279	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC	2356876593	ZMDCPOPRSSKMMN-KOLCDFICSA-N	239.315	2.124	0	1	BEAF	
O=P(O)(O)COc1cccc2ccccc12	13836396	RSSATDPNLSZNHY-UHFFFAOYSA-N	238.179	2.354	0	1	BEAF	
C=C1OC(=O)c2c(O)c(C)c(O)c(C=O)c2[C@@H]1C	14653241	MKXPEMIYFLKLRY-RXMQYKEDSA-N	248.234	2.006	0	1	BEAF	biogenic,in-vitro
Clc1cccc2c1CC[C@]1(CN=CN1)C2	27320965	OWWRGKSOMJXWPA-GFCCVEGCSA-N	220.703	2.199	0	1	BEAF	
CSCCCCCCC[C@@H](NO)C(=O)O	64624889	DPWLWTOLQTUIJL-SECBINFHSA-N	235.349	2.122	0	1	BEAF	in-vitro
COc1ccc(N[P@]2(=O)NCCCO2)cc1	103202616	FCGWGKLTFFRPPL-INIZCTEOSA-N	242.215	2.225	0	1	BEAF	
COc1cccc2c1CC[C@@H]1OC(=O)[C@H](C)[C@H]21	169328338	ZHUPTRRKMGYTRR-OXHMUOHRSA-N	232.279	2.287	0	1	BEAF	
CC(C)(O)CCC[C@@H]1C[C@@H]1CC(=O)O	2356798300	PBXVPNFFTUVJNS-RKDXNWHRSA-N	200.278	2.038	0	1	BEAF	
Cc1ccc2c(=O)cc(-c3cccnc3)[nH]c2n1	13557533	GNPZESHQFHBDQZ-UHFFFAOYSA-N	237.262	2.294	0	1	BEAF	
C[C@]1(COc2ccc(Cl)nc2)C=CCN1	28359112	XIPDYZWWVMEBIL-LLVKDONJSA-N	224.691	2.032	0	1	BEAF	
Cc1cccc(OC[C@H](O)[C@H](C)NC(C)C)c1	28767513	OZEUAEOWIJXINK-JSGCOSHPSA-N	237.343	2.121	0	1	BEAF	
Cc1cccc2c1N1C(=S)N[C@@H](C)C[C@@H]1N2	103201893	RVLOSHMABBXVTE-WCBMZHEXSA-N	233.340	2.220	0	1	BEAF	
CN(C)[C@H]1[C@H]2CC[C@@H](C[C@@H]2O)[C@@H]1c1ccccc1	169367620	WSESHWZVUAAHCK-QXKUPLGCSA-N	245.366	2.491	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2c(N)ccnc2[nH]1	586886715	CVPDBNPZSIVPSE-KRTXAFLBSA-N	216.288	2.444	0	1	BEAF	
Cc1cc(=O)c(O)cn1C1CCCCC1	1857583422	IJRKOFSYRKTGSG-UHFFFAOYSA-N	207.273	2.368	0	1	BEAF	
CC(=O)c1c(O)cc(-c2ccccc2)oc1=O	5712976	FFHCNOWGZDJWHG-UHFFFAOYSA-N	230.219	2.215	0	1	BEAF	biogenic
COC(=O)[C@@H](c1cccc(C)c1)[C@@H]1CCCCN1	13747225	NRBMYZAWNJOHPY-KBPBESRZSA-N	247.338	2.394	0	1	BEAF	
Cc1nc2c(c(=O)[nH]1)-c1cccc(Cl)c1CC2	13832469	SGWNSOQGMXHSSE-UHFFFAOYSA-N	246.697	2.497	0	1	BEAF	
Nc1cccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)n1	102876770	UVORSJYNHMQSMZ-BBBLOLIVSA-N	231.299	2.039	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cc(Cl)ncc2[nH]1	586890558	QXLNALDPLRLISY-LLVKDONJSA-N	239.706	2.475	0	1	BEAF	
COc1cccc(-c2ccnc(NC(=N)N)c2)c1	1857643738	FUYBFKFZFMQTMU-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
CC1(C)[C@H]2CC=C(CN3CCC[C@H](O)C3)[C@@H]1C2	219802	ITOPKVZOJUNWDP-IHRRRGAJSA-N	235.371	2.436	0	1	BEAF	
CO[P@@](C)(=O)[C@H](N)Cc1ccccc1	6403290	UCMWVGJCHNCJTL-IINYFYTJSA-N	213.217	2.068	0	1	BEAF	
CC/C=C/C/C=C\CCCOS(=O)(=O)O	13433460	IUFFPMSLKYCSDC-FDTUMDBZSA-N	234.317	2.499	0	1	BEAF	
CC1(n2cnc3c(N)ncnc32)CCCCC1	26170647	ICZVRZMFLNKJDY-UHFFFAOYSA-N	231.303	2.088	0	1	BEAF	
CC(C)(C)C(=O)OCn1oc(=O)c2ccccc21	28226397	OZXVAJUPTNEIHL-UHFFFAOYSA-N	249.266	2.141	0	1	BEAF	
CN(C)[C@@H](c1ccc(F)cc1)C1COCOC1	39215594	PUAAZWMSCWBLBS-ZDUSSCGKSA-N	239.290	2.049	0	1	BEAF	
Oc1ccc(-c2cn(-c3cccnc3)nn2)cc1	64549995	UYFSJPHYOWKFAK-UHFFFAOYSA-N	238.250	2.035	0	1	BEAF	
CC1=NN2C(=O)COc3cc(C)ccc3[C@H]2C1	95583936	BCHOUVSVNDAKSX-LLVKDONJSA-N	230.267	2.037	0	1	BEAF	
CCOC1CC(C)(C)N([O])C(C)(C)C1	101965624	GQCYGRRMOOBNGG-UHFFFAOYSA-N	200.302	2.390	0	1	BEAF	
Cc1cc([C@H]2CC[C@H]3CC[C@H]2N3C)on1	101973052	WELWZFRBQHTDAB-GARJFASQSA-N	206.289	2.323	0	1	BEAF	
Cc1nc(NC(=O)c2cnco2)ccc1Cl	1772586368	UJPIVPRSEZUCCZ-UHFFFAOYSA-N	237.646	2.284	0	1	BEAF	
CC[C@H](C=C[C@@](C)(O)CC(=O)O)C(C)C	2356544536	SZNQPFAEOXCITM-ZYHUDNBSSA-N	214.305	2.451	0	1	BEAF	
CC(=O)OCC=CC1=C(O)C=C(O)CC1	2356545747	YNXKQPPRFHRCMI-UHFFFAOYSA-N	210.229	2.154	0	1	BEAF	
CC[C@@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@@H]23	38140542	BSRDYCVTHYSZET-FBKDDSFISA-N	235.327	2.003	0	3	BEAF	
CCOc1ccc2c(C)[nH]c(=O)cc2c1	2487699	JSZLQACOTVRBOU-UHFFFAOYSA-N	203.241	2.235	0	1	BEAF	
CC(C)C[P@@](=O)(CC(=O)O)c1ccccc1	3205182	STJAIAQFSBEIOK-MRXNPFEDSA-N	240.239	2.416	0	1	BEAF	
C[C@H]1[C@@H](C)N=C(S)N1Nc1ccccc1	29335664	UWJBLGQHQDXBCM-BDAKNGLRSA-N	221.329	2.392	0	1	BEAF	
CCCOC(=O)/C=C/c1ccc(O)c(OC)c1	34006254	XTSFEXUEVQUSQE-FNORWQNLSA-N	236.267	2.367	0	1	BEAF	biogenic,in-vitro
COc1cccc(-c2nnn3c2CCCC3)c1	96907568	HPYQRHQWTOPLJA-UHFFFAOYSA-N	229.283	2.290	0	1	BEAF	
C/C=C\[C@H](O)c1cc2ccccc2c(=O)o1	219224551	DOFQFVGUGAGBMD-SROOVFNMSA-N	216.236	2.403	0	1	BEAF	
CO/C=C/c1cc2ccc(=O)oc2cc1OC	238777981	UBVZPPSBGZICHG-AATRIKPKSA-N	232.235	2.419	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2c(N)ccnc2[nH]1	586886717	CVPDBNPZSIVPSE-MADCSZMMSA-N	216.288	2.444	0	1	BEAF	
Fc1cncc(-c2nc3nc(Cl)c[nH]c-3n2)c1	587177466	XSVRFXDROCVRPR-UHFFFAOYSA-N	249.636	2.159	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@@H]1c1cccnc1	1857547853	AFQHFFOZYNIEDF-LLVKDONJSA-N	231.299	2.387	0	1	BEAF	
NC(=S)c1ccnc(C2(C(F)(F)F)CC2)c1	1857654493	WEGYVTFGLHCYQS-UHFFFAOYSA-N	246.257	2.310	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC[C@@]1(CO)CC2	2356678087	RLEICNWFZKCGKI-XDQVBPFNSA-N	224.344	2.480	0	1	BEAF	
CCCCN1C(N)=NC[C@@H]1Cc1ccccc1	12726982	HPZLGBFCHUVQNX-ZDUSSCGKSA-N	231.343	2.028	0	3	BEAF	
C[C@@H]1OCC[C@@]12S[C@@H]1CCO[C@]1(C)S2	5752303	LGPJANFPSFABDB-JLIMGVALSA-N	232.370	2.477	0	1	BEAF	in-man
CCCCCC[C@H](O)C[C@H]1CCC(=O)O1	13462230	YMOFCPXBTKJSSO-WDEREUQCSA-N	214.305	2.413	0	1	BEAF	
NC[C@@]1(CC(=O)O)CC[C@@H](Cc2ccccc2)C1	45392311	KLZGZONBEGYVSU-ZFWWWQNUSA-N	247.338	2.449	0	1	BEAF	
NC[C@@]1(CC(=O)O)CC[C@H](Cc2ccccc2)C1	45392314	KLZGZONBEGYVSU-HIFRSBDPSA-N	247.338	2.449	0	1	BEAF	
Cn1cc(-c2cccc(F)c2)c2c(N)ncnc21	473082474	ICTLARWSFARWJM-UHFFFAOYSA-N	242.257	2.357	0	1	BEAF	
CC(C)c1nccnc1[C@@H]1CN2CC[C@@H]1C2	26825309	GIAVJPVIVDWZEO-GHMZBOCLSA-N	217.316	2.019	0	1	BEAF	
C[C@H](Oc1ccccc1)[C@@H](O)CNC(C)(C)C	28227105	YHEKOJLUDINMTM-AAEUAGOBSA-N	237.343	2.203	0	1	BEAF	
Cc1ccc2c(=O)n3c(nc2c1)CCCCC3	29327961	PRDLUXCOTPJFJA-UHFFFAOYSA-N	228.295	2.431	0	1	BEAF	
C1=Nc2sc3c(c2C2=NCCN12)CCCC3	73274056	IAMFUBHYGGVHLJ-UHFFFAOYSA-N	231.324	2.363	0	1	BEAF	
CCOC(=O)CC(=O)c1sc(Cl)nc1C	84727284	LKMZCAUEQNVTRJ-UHFFFAOYSA-N	247.703	2.241	0	1	BEAF	
O[C@@H]1c2ccccc2[C@@H]2N[C@@H]1c1ccccc12	100649083	IMCJXWYFNKLZSJ-RBSFLKMASA-N	223.275	2.467	0	1	BEAF	
Oc1nccc2nc(C(F)(F)C(F)F)[nH]c12	587089002	HQPYJYKPULIAFG-UHFFFAOYSA-N	235.140	2.020	0	1	BEAF	
CC[C@H](C)c1nc2cc(N)c(N)cc2[nH]1	587954815	COEGGXCWGWMTNH-LURJTMIESA-N	204.277	2.241	0	1	BEAF	
CC=C(C)C(=O)OCC[C@H](C)OC(=O)C(C)C	2356755618	BDTJNBVLLRMSAI-NSHDSACASA-N	242.315	2.474	0	1	BEAF	
CC1(C)C(=O)Nc2cc3[nH]c(O)cc3cc21	29306819	FMRRBZCNBHRFPV-UHFFFAOYSA-N	216.240	2.103	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1[C@@H](O)CCC[C@H]21	40447506	VLNXDCRXDURMEC-ZLDLUXBVSA-N	232.347	2.185	0	1	BEAF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@H](CO)C1=CC[C@@]12C	238739060	CWFBBPPWZDNNFQ-RPCGMBGBSA-N	236.355	2.358	0	1	BEAF	
C[C@@H]1O[C@]2(C)C=CCC(C)(C)C2=C[C@H]1O	257554747	ULAJGYNCWKGREU-OPQQBVKSSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
CC(C)[C@@](C)(O)c1nc2cc3c(cc2[nH]1)OCO3	586893487	ZLHILEGVHGVPDC-CYBMUJFWSA-N	248.282	2.155	0	1	BEAF	
CCC[C@@]1(CO)NCCc2ccc(F)c(C)c21	962093585	QCOFWPHSCLLGHM-AWEZNQCLSA-N	237.318	2.268	0	1	BEAF	
C[C@@H]1CC[C@@]2(C)C(=CCC[C@@H]2O)C=C1CO	2356335015	RTZDELUQIBPNTR-SWHYSGLUSA-N	222.328	2.422	0	1	BEAF	
O=c1ccc2c3n1[C@@H]1C=CC=CC1=C3C=CN2O	2356823658	GNIBJXSCMHESFZ-LLVKDONJSA-N	238.246	2.006	0	1	BEAF	
O[C@@H]1CCC[C@@H]2c3cccnc3CC[C@@H]21	26271210	IREZDVNAXQWVTB-SUZMYJTESA-N	203.285	2.272	0	1	BEAF	
Cc1ccc2c(c1)C(=O)[C@H](n1ccnc1)CO2	27412585	YJEINSUXQFHFRJ-LLVKDONJSA-N	228.251	2.008	0	1	BEAF	
CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)OC	34146511	OOYCGMQJIWHWHA-YYEJGFRBSA-N	226.316	2.293	0	1	BEAF	
O=c1cnc(-c2cc3c4c(cccc4n2)CC3)c[nH]1	587213078	SWBMHZIYCRMDKW-UHFFFAOYSA-N	249.273	2.084	0	1	BEAF	
Cc1c(-c2ncnn2C)[nH]c2cc(F)ccc12	587636380	ZDLZJVYZKGBNCF-UHFFFAOYSA-N	230.246	2.411	0	1	BEAF	
Cc1cncc2nc(CC[C@@H](C)CC(=O)O)[nH]c12	587963049	NKCIFPWDIYXGJO-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
COc1ccccc1-c1ccnc(NC(=N)N)c1	1857636276	FGOGOFVXLGPPNO-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
CC=CC=CCC1=C(C[C@H](C)O)C(=O)OC1	2356453753	KELRJXQJITUJOU-JTQLQIEISA-N	222.284	2.133	0	1	BEAF	
CCC1=C[C@@](CC(=O)O)(C(=O)OC)CCC1	2356589647	MHGVHCDAKLKLEF-LBPRGKRZSA-N	226.272	2.141	0	1	BEAF	
CC(C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1	2356713947	XAXHWNNCXDDRBC-CHWSQXEVSA-N	209.333	2.188	0	1	BEAF	
Cc1cc(=O)n2[nH]c(-c3ccc(F)cc3)cc2n1	103961576	RXDRDYZJHHFZII-UHFFFAOYSA-N	243.241	2.137	0	3	BEAF	
COc1nc(C(=O)O)cc2c1[nH]c1ccccc12	13383324	IZGILNCXLRBSAJ-UHFFFAOYSA-N	242.234	2.423	0	1	BEAF	biogenic
Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C	36287019	CHMZSXAIQRLCLX-UHFFFAOYSA-O	227.287	2.170	0	1	BEAF	in-vivo
Nc1cccc2c1[C@@H]1CN[C@H]2[C@@H]2CCC[C@H]12	169314944	VNZKKMGMOWIIAK-SAOAKYDJSA-N	214.312	2.427	0	1	BEAF	
C[C@@H](O)Cc1nc2cc(Cl)c(F)c(F)c2[nH]1	586891218	NMDQDBNMLAOABZ-SCSAIBSYSA-N	246.644	2.418	0	1	BEAF	
CC1=C[C@]2(O)OC(=O)[C@H](C)[C@H]2c2cc(C)ccc21	2356681233	MBTLCIPIGUKEFI-DGFSRKRXSA-N	244.290	2.377	0	1	BEAF	
COc1cc2c(cc1OC)-c1nc(N)sc1C2	12405259	JDLASYBOMHXKPM-UHFFFAOYSA-N	248.307	2.314	0	1	BEAF	
Cn1ccnc1CCc1ccc(F)cc1F	13216944	JIWLBGVUDGRYDV-UHFFFAOYSA-N	222.238	2.484	0	1	BEAF	
CCc1c(O)cc(O)c2c1O[C@H](C)CC2=O	15204872	RJLGVWYEZQYNKN-ZCFIWIBFSA-N	222.240	2.014	0	1	BEAF	
COc1cncc(C2=C[C@H]3CNC[C@H](C2)C3)c1	101576288	YSVOMDFBWJGXEL-QWRGUYRKSA-N	230.311	2.103	0	1	BEAF	
CCN1c2ccccc2N=C2C=CC(N)=C[C@H]21	101896188	JYCFWHSLKQVCQG-CQSZACIVSA-N	225.295	2.380	0	1	BEAF	
CC(C)(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1	114144024	ORLPPUHANSFJCS-VHSXEESVSA-N	238.331	2.240	0	1	BEAF	
COc1cc(C)cc2c1c[n+]1n2CCCC1	205267458	JSHCZILBYOPDBD-UHFFFAOYSA-N	217.292	2.040	0	1	BEAF	
O=C1C[C@@H](Sc2ccc(F)c(Cl)c2)N1	299870964	XHRRMXRDEZNOCM-SECBINFHSA-N	231.679	2.417	0	1	BEAF	
CC(C)(C)c1ccc2nc(CCO)[nH]c2c1	586894710	RNATZTNKFGJJQH-UHFFFAOYSA-N	218.300	2.395	0	1	BEAF	
CC(C)(CC(=O)O)Cc1nc2cccc(O)c2[nH]1	587955435	JSWQAZBWVJPTQT-UHFFFAOYSA-N	248.282	2.312	0	1	BEAF	
CC=Cc1cc2c(c(=O)o1)C(=O)C[C@@H](C)O2	2356442853	SHGIAYIFKLLQOL-SSDOTTSWSA-N	220.224	2.027	0	1	BEAF	
c1cc(-c2ccsc2)n2cnnc2c1	61895486	ZIPWQZFUHMHCGQ-UHFFFAOYSA-N	201.254	2.458	0	3	BEAF	
CC(C)c1ccc(N2C[C@H](CO)OC2=O)cc1	29406568	SGFYGQKZADTNPG-GFCCVEGCSA-N	235.283	2.128	0	1	BEAF	
O=C(Oc1ccccc1)[C@@H]1[C@@H]2CCC[C@H]1NCC2	473114996	QHLULPHUBUYYOX-MRVWCRGKSA-N	245.322	2.370	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2ccc(CO)cc2[nH]1	587258468	CXKPKYUQGKEWIV-LLVKDONJSA-N	233.315	2.101	0	1	BEAF	
NC[C@H]1C[C@@H]1c1cc(F)c(F)cc1OCCF	653709010	HTHFUEHZZCBYGN-SFYZADRCSA-N	245.244	2.375	0	1	BEAF	
O=C1NCc2c1cccc2-c1ccc(O)cc1	1241062521	JCZDSQDDUGTBDC-UHFFFAOYSA-N	225.247	2.303	0	1	BEAF	
CC(C)c1nsc([C@H]2CN3CC[C@@H]2C3)n1	26180183	GFMPVNCSAQXQBT-BDAKNGLRSA-N	223.345	2.081	0	1	BEAF	
CC1=CC(=O)N(CCCCc2ccccc2)[C@@H]1O	71329728	BJIJEIMCSYZLMI-OAHLLOKOSA-N	245.322	2.116	0	1	BEAF	
O=C(Cc1ccccc1)N1O[C@@H]2C=C[C@H]1CC2	73159242	QEPARNYZWJBGJE-QWHCGFSZSA-N	229.279	2.090	0	1	BEAF	
Cc1ccc(C2=C[C@@H]3CNC[C@@H](C2)C3)cn1	101576757	BEBIEORUESJWFE-VXGBXAGGSA-N	214.312	2.403	0	1	BEAF	
Cc1nnc([C@]2(O)C[C@H](C)CC(C)(C)C2)[nH]1	103193162	BDWMGBLEVUMDJQ-PELKAZGASA-N	223.320	2.147	0	1	BEAF	
N=C(N)N1CC23CC45CCCCC4(C2)CC3(C1)C5	103285885	KMLDGRLMXQUCFB-UHFFFAOYSA-N	245.370	2.316	0	1	BEAF	
O=C1C=C2C=CCC[C@]2(c2ccccn2)O1	144672609	NEPZFTVFYFNITM-ZDUSSCGKSA-N	213.236	2.110	0	1	BEAF	
c1ccc(CCn2nnc3cccnc32)cc1	169321765	RMWPZUAQMRAOKE-UHFFFAOYSA-N	224.267	2.069	0	1	BEAF	
O=C(O)[C@H]1Cc2nc3cccc4c3c(c2C1)CC4	587214986	HIWBKARJFNEHFF-SECBINFHSA-N	239.274	2.133	0	1	BEAF	
Nc1cccc(O)c1-c1nc2ccc(O)cc2[nH]1	587249179	DBUOBTRJSPVBQI-UHFFFAOYSA-N	241.250	2.223	0	1	BEAF	
O=C1CC2(COC2)Oc2c1ccc1c2CCCC1	587534405	DPXBGMICQZUHAI-UHFFFAOYSA-N	244.290	2.300	0	1	BEAF	
CCCC/C=C/c1nc2cnnc(O)c2[nH]1	587965076	GQADADUOLLXCME-AATRIKPKSA-N	218.260	2.262	0	1	BEAF	
CC1=C2CC[C@](C)(O)C2=C[C@@H]2[C@H](C1)OC(=O)[C@H]2C	2356682982	CGDGYZBZFFIIQO-PBLBJHRBSA-N	248.322	2.356	0	1	BEAF	
CC[C@@H](C)c1oc(C[C@@H](C)O)cc(=O)c1C	14441980	KZLVNRCVVWMOEH-RKDXNWHRSA-N	224.300	2.385	0	1	BEAF	
CCc1noc(C)c1CN(C)Cc1ncc(C)[nH]1	19220973	AAGFONWMZWYDSH-UHFFFAOYSA-N	248.330	2.209	0	1	BEAF	
COc1ccc(Oc2c[n+]([O-])ccc2C)cc1	27986072	DYOGSZCOQYZPCA-UHFFFAOYSA-N	231.251	2.429	0	1	BEAF	
CC(=O)O[C@H]1C[C@@H](C(C)(C)O)CC=C1C	29042630	DVQXSZLFASOBJB-QWRGUYRKSA-N	212.289	2.045	0	1	BEAF	
COc1cc(/C=C/CO)cc2ccoc12	238746643	NMQOOBMDIGBWOU-NSCUHMNNSA-N	204.225	2.447	0	1	BEAF	
Cc1cc2nc([C@H](N)[C@@H](C)F)[nH]c2cc1F	587122168	BROPTXVHFXRJQS-LHLIQPBNSA-N	225.242	2.368	0	1	BEAF	
Nc1cc2nc(C=C3CCC3)[nH]c2cc1N	587964807	IFFXBBFYKPBRQQ-UHFFFAOYSA-N	214.272	2.295	0	1	BEAF	
O=C(O)CCCn1c(O)cc2ccccc21	957968187	XNINWQHIBWADNR-UHFFFAOYSA-N	219.240	2.212	0	1	BEAF	
CC(C)(O)[C@@H]1CC[C@@H]2CO[C@]3(C)C=CO[C@@]23C1	2356753521	GDDABBOXGREHBN-OXHZDVMGSA-N	238.327	2.245	0	1	BEAF	
COC1=Cc2ccnc3c2[C@@H]2[C@@H]1N=C(C)N2C=C3	2356824172	GTDPSCDKMSGTNN-ZIAGYGMSSA-N	239.278	2.211	0	1	BEAF	
CC(=O)c1ccc(OCCc2c[nH]cn2)cc1	13758827	CLRUWYMFKYLRLG-UHFFFAOYSA-N	230.267	2.234	0	1	BEAF	
NNC12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)O2	101511370	PXTHXUISHXKPIL-HGWMRPEMSA-N	244.338	2.282	0	1	BEAF	
CCCCOCN1C=CN(C)/C1=C\N=O	136840818	HXNYDAPJYULVFH-CSKARUKUSA-N	211.265	2.045	0	1	BEAF	
C[C@@H]1[C@H](O)C[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)C=C[C@]123	238732548	RPUQFKXVTKMLAL-JVHLPBCQSA-N	236.355	2.357	0	1	BEAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@@H](CC)O2	2356482269	KDOLXLYJRKWVST-MRVPVSSYSA-N	220.224	2.027	0	1	BEAF	
CO[C@@H]1Sc2ccccc2C(=O)N2CCC[C@@H]12	1862199	QDRDNHPFVVSZIU-GXFFZTMASA-N	249.335	2.369	0	1	BEAF	
Cc1cc(C)c(O[C@H](C)C2=NCCN2)c(C)c1	27707709	ROBYBMQOIPJUIR-GFCCVEGCSA-N	232.327	2.381	0	1	BEAF	
COC(=O)c1c(N)oc2cc(Cl)c(O)cc12	64511879	MVRPVPUWGVOBNI-UHFFFAOYSA-N	241.630	2.161	0	1	BEAF	
Cc1ccc(O[P@@]2(=O)NCCCO2)cc1	103202621	QUUGJECKQRNICL-OAHLLOKOSA-N	227.200	2.492	0	1	BEAF	
COc1ccc(/C=C2\CSC(=O)NC2=O)cc1	103290150	HMLBBOMFBUYXEQ-RMKNXTFCSA-N	249.291	2.062	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO	238761686	PEYLVIRXSYMEHY-HRJXPNSYSA-N	238.371	2.438	0	1	BEAF	
CCN[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]5C[C@H]([C@@H]42)[C@]1(C)[C@H]53	299805868	PICQZWRBGKFMON-LPCCALKMSA-N	203.329	2.132	0	1	BEAF	
Cc1cnc2[nH]c(-c3cnc(Cl)nc3)nc2c1	587084918	KJQUZIFMCRRKHW-UHFFFAOYSA-N	245.673	2.377	0	1	BEAF	
Oc1nncc2nc(-c3ccc(F)c(F)c3)[nH]c12	587145732	QOTPSUIBANHZKC-UHFFFAOYSA-N	248.192	2.004	0	1	BEAF	
N[C@@H](Cc1csc2ccccc12)N=O	958589410	JLHKTAMFSGNTKG-SNVBAGLBSA-N	206.270	2.495	0	1	BEAF	
CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccccc1	61926188	JOGNJQAGTLLUSD-AWEZNQCLSA-N	246.310	2.026	0	3	BEAF	
CSC(=O)N(C)C(=O)Cc1ccccc1	14614013	VVFAISRLJSZZEB-UHFFFAOYSA-N	223.297	2.171	0	1	BEAF	
O=C1N[C@@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	17192364	BUOOGLKBTUCHMT-TUAOUCFPSA-N	201.269	2.069	0	1	BEAF	
O=C1N[C@@H]2CCCc3cc(F)ccc3[C@H]2O1	26638634	HLMSYZRDCGYJPY-GHMZBOCLSA-N	221.231	2.312	0	1	BEAF	
FC(F)(F)c1nnc(-c2ccncc2)o1	28649334	NIJGHMIKUWLSBA-UHFFFAOYSA-N	215.134	2.150	0	1	BEAF	
C[C@@H]1NC(NCC(F)F)=Nc2ccccc21	29131324	HVYYTVHNGHRTJO-ZETCQYMHSA-N	225.242	2.193	0	1	BEAF	
O=C1C2=Nc3ncccc3CN2c2ccccc21	95601876	FNFMXBXBQQITHZ-UHFFFAOYSA-N	235.246	2.328	0	1	BEAF	
Cc1nc2ccc(O)nc2n1-c1ccccc1	118265748	NEWMXYKGEVNQEN-UHFFFAOYSA-N	225.251	2.435	0	1	BEAF	
CC(C)C[C@H](O)c1nc2ccc(CCO)cc2[nH]1	586900299	CULARSAUGKUACU-ZDUSSCGKSA-N	248.326	2.177	0	1	BEAF	
Oc1ccc(-c2nc3ncc[nH]c-3n2)c(Cl)c1	587054190	MOQICJUNOBQSMX-UHFFFAOYSA-N	246.657	2.331	0	1	BEAF	
Nc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1N	587967747	RNRNGSMSPVWCMD-DJLDLDEBSA-N	240.310	2.407	0	1	BEAF	
COc1c(C=O)cc2cccc(OC)c2c1O	14815371	ZNGJSXDIYKTOFV-UHFFFAOYSA-N	232.235	2.375	0	1	BEAF	
Cc1cc(C(=O)c2ccc(N)cc2)ccc1N	27886825	XRZMGJWFKZYOTE-UHFFFAOYSA-N	226.279	2.390	0	1	BEAF	
Cc1nc2cc3c(cc2o1)[C@@H]1CNC[C@H]3C1	28526485	CCBADWLDEJFAMG-BDAKNGLRSA-N	214.268	2.310	0	1	BEAF	
CC(=O)N[C@@H](Cc1ccccc1)C(C)(F)F	29544993	WMNLTWOTGYMRMA-NSHDSACASA-N	227.254	2.389	0	1	BEAF	
Clc1cncc(Nc2n[nH]c3cccnc23)n1	166962070	PHPSBVJQBZOVEO-UHFFFAOYSA-N	246.661	2.145	0	1	BEAF	
Cc1cc2nc(CC3OCCO3)[nH]c2cc1C	586906876	AVMBKVHLUFDLCJ-UHFFFAOYSA-N	232.283	2.095	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2ccnc(Cl)c2[nH]1	586916717	CDIWGDMQAABFSP-MHTLYPKNSA-N	209.636	2.071	0	1	BEAF	
N[C@H](Cc1ccc(Br)cc1)N=O	957579803	DPDNIYCONOUREI-QMMMGPOBSA-N	229.077	2.043	0	1	BEAF	
CCC1=C[C@@](CC(=O)OC)(C(=O)O)CCC1	2356560559	VCYWIBJFGBKEAQ-LBPRGKRZSA-N	226.272	2.141	0	1	BEAF	
O=S(=O)(c1ccccc1)N(O)c1ccccc1	5933755	GIRGWRZFFZOIBR-UHFFFAOYSA-N	249.291	2.271	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2ccccc2[nH]1	39286892	JEDNBZRAFJNCBR-SECBINFHSA-N	232.283	2.305	0	1	BEAF	
S=C1NCCCN1CCCc1ccccc1	45336403	ZCSDMEUEZOTDSP-UHFFFAOYSA-N	234.368	2.199	0	1	BEAF	
CCCOc1cc([C@@H]2CNC(=O)C2)ccc1OC	60067770	PBSUWVSCBKZZHH-NSHDSACASA-N	249.310	2.088	0	1	BEAF	
CNC[C@H](O)c1ccc(O)c2c1CCC(C)(C)C2	85510735	UELFMHLAWYFLDV-AWEZNQCLSA-N	249.354	2.160	0	1	BEAF	biogenic,in-vitro
COc1cc2c3c(c1)O[C@](C)(CF)[C@@H](C2)C3=O	587424909	XREYSWRKDSOMED-TVQRCGJNSA-N	236.242	2.171	0	1	BEAF	
c1c2c(cc3[nH]c(CC4CC4)nc13)OCO2	587959338	MEJXHCUNUIGKJQ-UHFFFAOYSA-N	216.240	2.244	0	1	BEAF	
CC[C@@H](C)c1ccc2nc([C@@H](N)CO)[nH]c2c1	1857587687	SPDBJNQAYWPQFW-SCZZXKLOSA-N	233.315	2.069	0	1	BEAF	
Cc1ccccc1-c1n[nH]c2c1CCNCC2	1857644102	NARDYKVJCXJKLY-UHFFFAOYSA-N	227.311	2.073	0	1	BEAF	
COc1cc2ccccc2ccc1=NO	254047983	UJCPQXFSVCLHRC-UHFFFAOYSA-N	201.225	2.138	0	3	BEAF	
CC(C)(C)OC/C=C(\Br)CO	5924667	ZYXJLOFSEZTMIS-DAXSKMNVSA-N	223.110	2.073	0	1	BEAF	
Cc1cn(C)c2cc(-c3ccccc3)nn2c1=O	29416266	XYWGTISVDLYJOR-UHFFFAOYSA-N	239.278	2.008	0	1	BEAF	
O[C@@H](C[n+]1ccccc1Cl)c1ccccc1	36382697	NPVRSFKESQFGHJ-LBPRGKRZSA-N	234.706	2.361	0	1	BEAF	
NC(=S)N1NC2=C(CCCC2)[C@@H]1c1ccco1	45357694	GXJVURRBUPFKPX-LLVKDONJSA-N	249.339	2.213	0	1	BEAF	
Cc1cc2[nH]c(C3=COCC3)nc2c(C)n1	586913603	RCNHGITTWADCCP-UHFFFAOYSA-N	215.256	2.336	0	1	BEAF	
Nc1ccc(F)c(Cc2nc3cccnc3[nH]2)c1	587142142	KYIYQCZXAOZXIZ-UHFFFAOYSA-N	242.257	2.270	0	1	BEAF	
Cc1cc(-c2cccc(F)c2)n(O)c(=O)c1	1772571523	SENSKHRATWRFKU-UHFFFAOYSA-N	219.215	2.200	0	1	BEAF	
CCC[C@@H](O)CC(=O)CCc1cccc(O)c1	1911583016	QWVLPPHMRGWFBL-GFCCVEGCSA-N	236.311	2.445	0	1	BEAF	
CC[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1	2356806417	AGLZEWSSMOTQDW-RDBSUJKOSA-N	248.370	2.490	0	1	BEAF	
CCO[P@](=O)(O)CCc1ccccc1	28644977	GZUDEZNVOZREBO-UHFFFAOYSA-N	214.201	2.451	0	1	BEAF	
O=C1C[C@@H]2C[C@@H](c3ccccc3)O[C@@H]2O1	34451235	UWOGDZZHLFZOGN-JBLDHEPKSA-N	204.225	2.037	0	1	BEAF	
c1ccc2c(c1)CCN(c1ccncn1)C2	142283127	WTEUBPBTJVSGPF-UHFFFAOYSA-N	211.268	2.039	0	1	BEAF	biogenic
Oc1ccc([C@H]2CN3CCCC[C@@H]3CO2)cc1	169315904	HCJMDVYKFTULRC-TZMCWYRMSA-N	233.311	2.318	0	1	BEAF	
O=C(O[C@@H]1C[C@H]2CCC[C@H]1N2)C1CCCCC1	253634311	MITFBVJTVLMZJU-JHJVBQTASA-N	237.343	2.393	0	1	BEAF	
C[C@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587531302	XZAFTIVKTKZDLM-XPTSAGLGSA-N	246.306	2.280	0	1	BEAF	
C[C@H]1C2=CC(=O)O[C@@H]2[C@@H]2O[C@@H]3C[C@@H](C)[C@]2(C)[C@]13C	2356532161	HEEYFYOVACYTBP-JDZHTEHZSA-N	248.322	2.308	0	1	BEAF	
C=CC=CC[C@H](O)C=CC=CC[C@H](C)O	2356661026	QPSDEVHCBILQEK-STQMWFEESA-N	208.301	2.363	0	1	BEAF	
COc1ccc(C(N)=O)cc1-c1ccc(O)cc1	207774842	KPMUKQOHVNKINL-UHFFFAOYSA-N	243.262	2.167	0	1	BEAF	
OCCc1nc2cccc(C(F)(F)F)c2[nH]1	586894761	UBVADTCTNZJWSB-UHFFFAOYSA-N	230.189	2.117	0	1	BEAF	
COC(=O)c1nc2cccc3c2c(c1C)CC3	587214479	QXGPOMQMAAZZAQ-UHFFFAOYSA-N	227.263	2.428	0	1	BEAF	
CC1=C(O)[C@H](CCc2ccccc2)OC1=O	2356399824	HVEBVQQBKOIZHU-NSHDSACASA-N	218.252	2.377	0	1	BEAF	
CN(C)CCOc1nccc(-c2cccs2)n1	5957938	VHFXKCTYULMJQQ-UHFFFAOYSA-N	249.339	2.146	0	1	BEAF	
CN[C@]12CC[C@@H](CO)C[C@@H]1Cc1ccccc12	13826004	AKPWVFNIKACKQW-UXIGCNINSA-N	231.339	2.066	0	1	BEAF	
COc1ccc([C@@H]2Cc3nccn3C2)cc1	40823032	CQPRHMLRHXLMEL-LLVKDONJSA-N	214.268	2.232	0	1	BEAF	
CCC[C@@H]1Cc2cc(OC)cc(O)c2C(=O)O1	40874694	RYPQHAKCQSXFGH-SECBINFHSA-N	236.267	2.282	0	1	BEAF	
Cc1cc(C2=C[C@H]3CC[C@H](C2)N3C)on1	100994808	ILQLIERRCNKFIW-GHMZBOCLSA-N	204.273	2.233	0	1	BEAF	
CN(C)C(=O)Oc1cc(-c2ccccc2)on1	103198081	ZDTNKJUQLFOTLI-UHFFFAOYSA-N	232.239	2.402	0	1	BEAF	
O=C1C=C2CCCC(Br)=C2O1	103266103	PUHNFTIYTXTCEA-UHFFFAOYSA-N	215.046	2.260	0	1	BEAF	
Nc1ncnc2cnc(-c3cccc(F)c3)cc12	169341878	JVBQIRDBVDVJQL-UHFFFAOYSA-N	240.241	2.413	0	1	BEAF	
N=C(N)c1ccc2nc(C3CCC3)[nH]c2c1	586883298	BBQXQXBLFMPQBQ-UHFFFAOYSA-N	214.272	2.114	0	1	BEAF	
CC1=NN2C(=O)COc3ccc(C)cc3[C@H]2C1	1857631231	YJDFNOMSHQVDNM-LLVKDONJSA-N	230.267	2.037	0	1	BEAF	
CC[C@H](C=C[C@@]1(C)C[C@H](O)C(=O)O1)C(C)C	2356500599	YOVOSAKDAZXQLZ-MDZLAQPJSA-N	226.316	2.291	0	1	BEAF	
CCOc1nc2cccc(CC)c2c(=O)o1	3625584	GQODVGKEVQQEND-UHFFFAOYSA-N	219.240	2.149	0	1	BEAF	
CC(C)(C)CC(C)(C)NC(=S)NO	5713715	WWSJJRURCYJJTP-UHFFFAOYSA-N	204.339	2.055	0	1	BEAF	
C1CC[C@@H]([C@H]2CC[C@H]3CCCCN3C2)NC1	238741632	UNXXGQLMRXKUQU-MJBXVCDLSA-N	222.376	2.393	0	1	BEAF	
Cc1cc(Nc2ccc(F)cc2)n2cnnc2n1	6742927	HCNAEHCPNRXWMU-UHFFFAOYSA-N	243.245	2.315	0	1	BEAF	
CC1=C[C@]2(CC=C(C)[C@H]3CC[C@@](C)(O)[C@@H]32)OC1=O	14513029	DLOISKVCCRKXOL-GBOPCIDUSA-N	248.322	2.356	0	1	BEAF	
OCCNc1nccc2c1[nH]c1ccccc12	28375770	VVXBVSVEYUSMTK-UHFFFAOYSA-N	227.267	2.120	0	1	BEAF	
CC(C)(C)c1ccc(-c2nnc(N)nc2N)cc1	45302169	GIDBPIWZLUSEEC-UHFFFAOYSA-N	243.314	2.001	0	1	BEAF	
COc1ccc(C2=CCCN(C)C2)cc1	45372248	AVQRWSSOEROLOE-UHFFFAOYSA-N	203.285	2.414	0	1	BEAF	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@](C)(O)CO	87492871	XCNCWOPROFTLGU-IGQOVBAYSA-N	244.375	2.207	0	1	BEAF	in-man
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]2(C)C(=O)O	238782836	ZCWCUBCSTGEOLQ-CQFDHEJISA-N	210.273	2.103	0	1	BEAF	
Cc1ccc2nc([C@](C)(O)C(C)C)[nH]c2n1	586888057	KGYVRKSJVGOLJS-GFCCVEGCSA-N	219.288	2.130	0	1	BEAF	
N=c1ccc(Cc2nc3cccc(F)c3[nH]2)c[nH]1	587254832	QLYAXTDECBFKQI-UHFFFAOYSA-N	242.257	2.100	0	1	BEAF	
c1cc(C2CCC2)c2c(n1)N1CCNC[C@H]1CC2	1857647401	QRFXLVHUVBURRJ-GFCCVEGCSA-N	243.354	2.074	0	1	BEAF	
COC(=O)c1ccc2c(c1)N(C)CCS2	3913650	IQNAPJUAVHYVQC-UHFFFAOYSA-N	223.297	2.015	0	3	BEAF	aggregator
CC[C@H]1[C@H]2Cn3c(nc4ccccc43)[C@H]1N(C)O2	254071134	QEUYHXLQEGISHX-BIMULSAOSA-N	243.310	2.363	0	3	BEAF	
CSN1C(=O)OC[C@H]1c1ccccc1	40763250	RBGYERCOKDHRIC-VIFPVBQESA-N	209.270	2.458	0	1	BEAF	
C/C(=C\c1ccccc1)C(=O)N1CCC=CC1=O	95599548	IUFSXMRBOQNIMT-VAWYXSNFSA-N	241.290	2.405	0	1	BEAF	
Nc1nc2ccccc2c2cc(CCCO)oc12	96914096	TYDLAEUPUGSOGL-UHFFFAOYSA-N	242.278	2.488	0	1	BEAF	
Oc1[nH]cnc2c(CC3CCCC3)cnc1-2	100738893	DSCXEPCBJOUADF-UHFFFAOYSA-N	217.272	2.348	0	1	BEAF	
CN1C[C@H]2C[C@H]1C[C@H](OC(=O)c1ccccc1)C2	195182942	JJGGJOXCHDPVTJ-FPMFFAJLSA-N	245.322	2.326	0	1	BEAF	
Cc1ccc(CSc2c[nH]c(=O)c(O)c2)nc1	206316930	KBZPTFKKYPULIB-UHFFFAOYSA-N	248.307	2.076	0	1	BEAF	
Nc1ccnc2[nH]c(-c3ncccc3Cl)nc12	587065771	YZDAKRGPOYOTFR-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
O=c1oc2ccccc2[n+]([O-])c1-c1ccccc1	1622312	AURJVESGPOWRRS-UHFFFAOYSA-N	239.230	2.093	0	1	BEAF	
O=C(c1ccc2n1CC[C@H]2C(=O)O)C1CCC1	25997339	JSRFJIGJFAOMEW-SECBINFHSA-N	233.267	2.043	0	1	BEAF	
Cc1ccc(O[P@](=O)(O)C(=O)O)cc1	26641577	WBBFNGNAIXHYMA-UHFFFAOYSA-N	216.129	2.237	0	1	BEAF	
CN(C)CCCNc1cc(-c2ccccc2)[nH]n1	28087161	LKEFKWNBCZWYAX-UHFFFAOYSA-N	244.342	2.440	0	1	BEAF	
Cc1nc2cc3c(cc2o1)[C@H]1CNC[C@@H]3C1	28526484	CCBADWLDEJFAMG-DTWKUNHWSA-N	214.268	2.310	0	1	BEAF	
CC[C@@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O	169719288	ZJPGEWJWFGBICK-MATHAZKKSA-N	200.303	2.270	0	1	BEAF	
CCOC(=O)N[C@@H]1C[C@H]2CC[C@@]1(OC)C=C2C	195474387	YFKPGKXAIMOLCG-NQBHXWOUSA-N	239.315	2.246	0	1	BEAF	
c1cc2c3c(c4c(nc3c1)CCNCC4)CC2	587211255	CWPWEMXBALPFCB-UHFFFAOYSA-N	224.307	2.022	0	1	BEAF	
NCc1ccc([S@](=O)c2ccccc2)s1	1857557804	LQVWRPGLRAJNSL-OAHLLOKOSA-N	237.349	2.374	0	1	BEAF	
CCc1coc2cc(OC)cc(O)c2c1=O	15204894	JNRZSHBAPNUBNS-UHFFFAOYSA-N	220.224	2.070	0	1	BEAF	
CCOC(=O)c1cc(/C=C/c2ccncc2)on1	45319684	VAULOUAIRWEJBX-ONEGZZNKSA-N	244.250	2.417	0	1	BEAF	
CCc1c(O)n([C@@H](C)CC)c(SC)nc1=O	103540984	RCPYVANRSUCHPM-ZETCQYMHSA-N	242.344	2.204	0	1	BEAF	
CCC[C@H](C)OCN1C=CN(C)/C1=C/N=O	135880737	GERDNJLHHIGKOA-DFYQSJSGSA-N	225.292	2.433	0	1	BEAF	
O=c1nc2ccccn2cc1Cc1ccccc1	169331036	VMKVBOBCUQOQMH-UHFFFAOYSA-N	236.274	2.285	0	1	BEAF	
Cc1cc2c(c(=O)c3c1CC(C)(C)C3)COC2=O	196410116	LRDFOPNJXHWGGG-UHFFFAOYSA-N	244.290	2.150	0	1	BEAF	
CCCCNc1nc(N)nc2ccc(C#N)cc12	205020592	ARITXNSJXOLPIZ-UHFFFAOYSA-N	241.298	2.296	0	1	BEAF	
C[C@@H]1Cc2nc3cccc4c3c(c2C[C@H]1O)CC4	587215283	FDOIMPUQOHCYFL-RFAUZJTJSA-N	239.318	2.429	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2[C@H](O)C[C@@]1(C)C2(C)C	2356534726	PNMNBRKTNJSELE-BBGACYKPSA-N	240.343	2.371	0	1	BEAF	
CC1(C)C=C(N2CCCC2=O)c2cnccc2O1	26834523	SWHCVIFKLHVGSC-UHFFFAOYSA-N	244.294	2.216	0	1	BEAF	
CC[C@@H](N)CCNc1cc(O)cc2cccnc12	40834589	IXMFKVBXYKTQFW-LLVKDONJSA-N	245.326	2.480	0	1	BEAF	
CC/C=C1/NC(=O)C(c2ccccc2)=C1O	100840998	HQCQUKKQJSXMAE-UXBLZVDNSA-N	215.252	2.379	0	1	BEAF	
CCOC(=O)[C@H]1C(C)(C)C1(Cl)Cl	103186916	UKOZUPOBYDKZPF-YFKPBYRVSA-N	211.088	2.379	0	1	BEAF	
N[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(c1ccccc1)[C@@H]53	169315125	OPWWFTVBORMGFH-VXEUKIBRSA-N	237.346	2.413	0	1	BEAF	
C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@]2(C)C(=O)CC[C@H]12	238733770	ZQFYXTQTVLEACQ-HATUHQCHSA-N	236.311	2.333	0	1	BEAF	
CCCCC(=O)c1ccc([C@@H](O)[C@@H](C)O)o1	2356797931	OPYJFZAEBBEQJG-PELKAZGASA-N	226.272	2.067	0	1	BEAF	
O=C1Nc2ccccc2[C@@]12C[C@@H]2c1ccccn1	1655014	ZCZVSRKERIIHOL-IAQYHMDHSA-N	236.274	2.459	0	1	BEAF	
C1=NC[C@]2(CCc3cc4c(cc3C2)CCC4)N1	13743764	MOPSRKSOGJMCIE-OAHLLOKOSA-N	226.323	2.034	0	1	BEAF	
CCC(=O)NCc1c[nH]c2ccc(OC)cc12	26159295	MCZQJBLZSZBPOC-UHFFFAOYSA-N	232.283	2.203	0	1	BEAF	
CCC[C@@H](C)OCN1C=CN(C)/C1=C/N=O	135880709	GERDNJLHHIGKOA-UBYNWHESSA-N	225.292	2.433	0	1	BEAF	
C[C@H]1CCc2cc3c(O)nc(O)nc3nc2[C@H]1C	587562206	RVOFPLHNKIFKJY-BQBZGAKWSA-N	245.282	2.122	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2c(C)nccc2[nH]1	587783873	BGTKSQDYOZVAAU-MRVPVSSYSA-N	247.298	2.008	0	1	BEAF	
CNC(=O)c1ccc2[nH]nc(CC(C)C)c2c1	653720543	SCCHIXXWAYEQDD-UHFFFAOYSA-N	231.299	2.121	0	1	BEAF	
N[C@H](N=O)c1ccccc1Br	957566993	SHQQFSQSUYBRPX-SSDOTTSWSA-N	215.050	2.173	0	1	BEAF	
Cc1ncccc1Cn1nc2ccccc2c1O	13820724	PNGCLQHHLGDCBN-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
CCc1nc(C)c2c(=O)n(C)c3ccccc3n12	13824042	FCRUOWPIZKFJGW-UHFFFAOYSA-N	241.294	2.057	0	1	BEAF	
Cc1ccc(C)c2c1C[C@@H](O)[C@H](C(C)(C)O)C2	14687443	CHZJSQCDRSPCMD-ZIAGYGMSSA-N	234.339	2.150	0	1	BEAF	endogenous,in-man
O=C(O[C@@H]1CCCc2ncccc21)n1ccnc1	29484734	OEOYLQDXMBRVGA-GFCCVEGCSA-N	243.266	2.340	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@H]1C1CCOCC1	1857571457	VQWQHODSSGPNGU-NSHDSACASA-N	238.331	2.046	0	1	BEAF	
CSC=CCCNC(=S)SC	2356628366	QBIPIEGWMMKSHS-UHFFFAOYSA-N	207.389	2.491	0	1	BEAF	
CO[C@@H]1Sc2ccccc2C(=O)N2CCC[C@H]12	1862202	QDRDNHPFVVSZIU-ZWNOBZJWSA-N	249.335	2.369	0	1	BEAF	
COC(=O)[C@H](c1ccc(C)cc1)[C@@H]1CCCCN1	28227805	WJZNCJIOIACDBR-UONOGXRCSA-N	247.338	2.394	0	1	BEAF	
c1cc2c(cn1)[C@@H]1N3CCC[C@@]1(CC3)C2	36079883	BQOVQMWONDUCCT-QWHCGFSZSA-N	200.285	2.165	0	1	BEAF	
CC[C@H](O)CC/C=C/[C@H](C)CC(=O)OC	85595307	CALVKRPXUXOBQH-BZCKNUJPSA-N	214.305	2.293	0	1	BEAF	
C[C@H]1S/C(=C/c2nc3ccccc3[nH]2)NC1=O	103234135	GMUIBBGFWUJDOP-PKTIUJEHSA-N	245.307	2.113	0	1	BEAF	
OCc1ccc2nc(C(F)(F)C(F)F)[nH]c2c1	587088923	FMVILKDNVOUESR-UHFFFAOYSA-N	248.179	2.412	0	1	BEAF	
COc1cc2nc([C@@H](N)[C@@H](C)F)[nH]c2cc1C	587126284	WLNIPBWNFOYLPW-HQJQHLMTSA-N	237.278	2.238	0	1	BEAF	
Oc1ccc(Cn2cccn2)c2cccnc12	1857605833	AUHBGCJUWVUHDJ-UHFFFAOYSA-N	225.251	2.185	0	1	BEAF	
O=C1C[C@H]([C@@H]2CCCO2)Nc2ccccc21	1857773342	WLGVEKLKLHGWAE-YPMHNXCESA-N	217.268	2.233	0	1	BEAF	
CN1CCCC[C@H]1CC(=O)c1ccccn1	13554215	LXGBAZQTFHNCQH-NSHDSACASA-N	218.300	2.139	0	1	BEAF	
CCCN(CCC)[C@H]1CCn2nccc2C1	13672665	LVAZPFMWSRDRRK-LBPRGKRZSA-N	221.348	2.320	0	1	BEAF	
CCOc1cccc2c1C[C@@H](NC(C)=O)CC2	13781230	NECPKIHIKZXSEG-LBPRGKRZSA-N	233.311	2.079	0	1	BEAF	
Cc1cnc2[nH]c([C@](C)(O)C(C)C)nc2c1	586893050	ZARJMGFQKLNSDW-GFCCVEGCSA-N	219.288	2.130	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2nc(Cl)ccc2[nH]1	587968684	NXLORPZHYBHKBN-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
C[C@H](O)C=C[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C	2356684693	WIYDYJDQKNCJRC-FIQHERPVSA-N	212.333	2.357	0	1	BEAF	
CCCN1Cc2cccc3c2N(C[C@@H]1C)C(=O)C3	6380260	SOZQLUSKSKNOHD-NSHDSACASA-N	244.338	2.190	0	1	BEAF	
CC(C)(O)CCc1cc2ccc(=O)oc2cc1O	12153763	GCEIHMYKBVGJLS-UHFFFAOYSA-N	248.278	2.202	0	1	BEAF	biogenic
NCCCCCCCNCCCCCCCN	13742468	HRKSHOLKRJTKAZ-UHFFFAOYSA-N	243.439	2.394	0	1	BEAF	
CC(C)C/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O	26021619	GMOTWKKYPYTFPR-WPVMNKCKSA-N	239.315	2.163	0	1	BEAF	
c1ccc(C2=NO[C@@]3(C2)CN2CCC3CC2)cc1	73167906	OMWHTBCRWFRNTK-HNNXBMFYSA-N	242.322	2.275	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@]12c1ccccc1	299815322	OPWWFTVBORMGFH-JFPLRVHRSA-N	237.346	2.413	0	1	BEAF	
N=c1[nH]cc(-c2cc3c4c(cccc4n2)CC3)o1	587211920	YVCGCOPIYIIGNC-UHFFFAOYSA-N	237.262	2.401	0	1	BEAF	
c1cc2c3c(c4c(nc3c1)COCC4)CC2	587215608	KCIZWQMCOPBGAI-UHFFFAOYSA-N	211.264	2.406	0	1	BEAF	
COc1cc2c3c(c1)O[C@@H](C(C)C)[C@@H](C2)C3=O	587443515	ARZZHAREJULOGR-HZMBPMFUSA-N	232.279	2.467	0	1	BEAF	
CC1=C2[C@@H](C=C3C=CC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O	1772625457	REDCHDCEWXJRTR-XHFWKOTNSA-N	246.306	2.132	0	1	BEAF	
C[C@H]1CN2CCNCc3ccc(Cl)c1c32	1911576374	PXYOIRBEMWJOGX-QMMMGPOBSA-N	222.719	2.367	0	1	BEAF	
C[C@H](O)[C@@H](O)c1ccc2c(c1)C=CC(C)(C)O2	2356819271	FATQBXDVHANYCN-TVQRCGJNSA-N	234.295	2.285	0	1	BEAF	
Cc1cccc2c1NC(=S)[C@@H]1CCCN1C2=O	6523177	VCCTWBYAFGXJEE-JTQLQIEISA-N	246.335	2.353	0	1	BEAF	
Cc1ccc2nc3c(cc2c1C)[nH]c(=O)n3C	13824613	LSIGCJUZUYMUAK-UHFFFAOYSA-N	227.267	2.032	0	1	BEAF	
O=C(O[C@H]1C[C@@H]2CCC[C@@H]1N2)C1CCCCC1	100834444	MITFBVJTVLMZJU-AVGNSLFASA-N	237.343	2.393	0	1	BEAF	
CN1CN(Cc2ccccc2)C=C1S	101530987	WBBIPUVJFAQVSF-UHFFFAOYSA-N	206.314	2.120	0	1	BEAF	
CCc1c(C)c2ccccc2n1CCC(N)=O	148279010	LZMSADWREPOLQM-UHFFFAOYSA-N	230.311	2.388	0	1	BEAF	
CC(=O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526476	VKPIXKHWBGAGBO-CQSZACIVSA-N	244.290	2.488	0	1	BEAF	
Cc1nc2nc(O)nc(O)c2cc1CC(C)(C)C	587560513	CUALQLYMLRGGQD-UHFFFAOYSA-N	247.298	2.333	0	1	BEAF	
C=CC=C[C@H](C=CC=CC)[C@@H]1C[C@H](O)C(=O)O1	2356718105	LLMRQGJRAFQAGU-AGIUHOORSA-N	234.295	2.154	0	1	BEAF	
C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@H]1CC[C@@H]1[C@@](O)(C3)C2	2356769926	QZZDEMFYZNIFCD-LLMNZUDISA-N	234.339	2.111	0	1	BEAF	
[O-][N+]1=Cc2ccccc2CC12CCCC2	8422	HYUWKGSFNNKMIW-UHFFFAOYSA-N	201.269	2.485	0	1	BEAF	
C[C@@]12N[C@@](O)(Cc3ccccc31)c1ccccc12	27888317	QXTJCDWOZBLHNY-HZPDHXFCSA-N	237.302	2.255	0	1	BEAF	
CCc1c(C)c2cccc(OC(C)=O)c2[nH]c1=O	49803894	LIBDTZFHFJPVBP-UHFFFAOYSA-N	245.278	2.324	0	1	BEAF	
CC(=O)O[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12	85942408	UVHMHLNMYIOYOX-PUYANOKMSA-N	210.273	2.472	0	1	BEAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](C)CN1CC2	196835557	FBPWPRWXWNUENF-OTYXRUKQSA-N	233.311	2.253	0	1	BEAF	
O[C@H](c1nc2ccccc2[nH]1)C1CCOCC1	586915496	DQQPYKZKYGLZKQ-LBPRGKRZSA-N	232.283	2.023	0	1	BEAF	
O=c1cc(/C=C/c2ccc(O)cc2)occ1O	1857772847	MIGUDXJSUAFAEH-ZZXKWVIFSA-N	230.219	2.221	0	1	BEAF	
CCSC(=O)[C@]1(C)O[C@@H]2CCCC[C@@H]2C1=O	17192908	QLFKSVDJEQAUTM-YGOYTEALSA-N	242.340	2.183	0	1	BEAF	
COc1ccc(/C=C/[C@H](O)CC(C)=O)cc1	29472249	DHKUFWGQQBRFIS-UXONFWTHSA-N	220.268	2.048	0	1	BEAF	
CC[C@H](Cc1ccc(SC)cc1)NC=O	49807446	NFMVEFOUYGHBKE-LLVKDONJSA-N	223.341	2.476	0	1	BEAF	
Cc1cc2[nH]c(C3CC4(COC4)C3)nc2c(C)n1	586915260	KHECQVKWYFHUEC-UHFFFAOYSA-N	243.310	2.469	0	1	BEAF	
CCCN1CCn2c(=O)[nH]c3cccc(c32)[C@H]1C	6380252	GDLLMLVTCNRHLJ-SNVBAGLBSA-N	245.326	2.116	0	1	BEAF	
C[C@H](C(=O)O)c1c(C(=O)O)[nH]c2ccccc12	6724946	DRNTZAWHZFCHAU-LURJTMIESA-N	233.223	2.054	0	1	BEAF	
NC[C@H]1c2ccccc2Cc2cc(O)ccc21	40937346	XCJJSDMBSBHLBD-HNNXBMFYSA-N	225.291	2.387	0	1	BEAF	
Cc1c(O)cc(CCCCC(C)(C)O)oc1=O	103291460	MWCWSNFYKUOQRB-UHFFFAOYSA-N	240.299	2.138	0	1	BEAF	
CN(C)CC[C@H]1C[C@H]2O[C@@H](Cc3ccccc32)O1	1772625335	JQQBUOAMFHBJIU-CFVMTHIKSA-N	247.338	2.367	0	1	BEAF	
CCC[C@H](CO)CCC=COC(C)=O	2356373549	CHQVRMGUUXUWOP-NSHDSACASA-N	200.278	2.252	0	1	BEAF	
C[C@@H]1C=C(C=Cc2ccc(O)cc2)C(=O)O1	2356826241	HWHLENXKTHBBOW-SECBINFHSA-N	216.236	2.277	0	1	BEAF	
COc1ccc2c(c1)[C@H](n1cccc1)C(=O)N2C	206035460	DZWCAJADCSGZGN-ZDUSSCGKSA-N	242.278	2.063	0	3	BEAF	
CCCC[C@@H](O)/C=C\C[C@@H]1OC(=O)C[C@H]1C	13462207	YDPPBENWUYMGNZ-GGYZHGMRSA-N	226.316	2.435	0	1	BEAF	
Cc1n(C)cc[n+]1CO[C@H](C)C(C)(C)C	27553766	SGQWBLZOAMEWFW-SNVBAGLBSA-N	211.329	2.030	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@@H]4OCC(=CC[C@H]12)[C@@H]43	230084409	WLRHPKXUDFBEPM-HTUGSXCWSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
C[C@H]1[C@@H](/C=C2/C=CC(=O)O2)[C@H]2C=CC=C[C@@H]1O2	238782668	YCZBPXQBANGRGF-VLXNGWNFSA-N	230.263	2.129	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cccc(O)c2[nH]1	586902064	WYLPXMUTCAQEKG-JTQLQIEISA-N	220.272	2.348	0	1	BEAF	
Cc1nccc2[nH]c(COC(F)(F)F)nc12	587124606	NGEFZTVSDIRVAS-UHFFFAOYSA-N	231.177	2.303	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3ccnc(Cl)c3[nH]2)C1	587246400	HWXYXQSTGFZZEQ-NKWVEPMBSA-N	236.706	2.206	0	1	BEAF	
CC(C)(C)COC(=O)NCCCn1ccnc1	653831417	YAEKCOQZOWTRMJ-UHFFFAOYSA-N	239.319	2.046	0	1	BEAF	
Cc1cc2ncn(CC[C@@H](N)N=O)c2cc1C	957968174	MNYTXPDZFXVANX-LBPRGKRZSA-N	232.287	2.094	0	1	BEAF	
O=C(O)[C@@H](CCc1ccccc1)[C@@H]1CS1	1857632307	JKWUBDZESHMAKZ-QWRGUYRKSA-N	222.309	2.435	0	1	BEAF	
C[C@@H](c1cc2ccccc2o1)N(O)C(N)=O	24608	HZBNCXPGQZKMRB-ZETCQYMHSA-N	220.228	2.264	0	1	BEAF	
COc1ccc(C)c2c1C(=O)O[C@H](C)C2	13460769	PUHAIJJCXSKQQD-MRVPVSSYSA-N	206.241	2.105	0	1	BEAF	biogenic,in-vitro
Cc1ccncc1-c1noc(-c2c[nH]nc2C)n1	19221811	UEEABLBCNCBYJG-UHFFFAOYSA-N	241.254	2.139	0	1	BEAF	
Nc1ccc2cccc(OC[C@H]3CCOC3)c2n1	28389910	TXSBSDLVHXCOIO-JTQLQIEISA-N	244.294	2.232	0	1	BEAF	
COc1cc(C=O)cc2c1CC(C)(C)O2	29469198	TWXFKQILVGBJSG-UHFFFAOYSA-N	206.241	2.221	0	1	BEAF	
COc1cccc(SC[C@H](C)NC(C)=O)c1	58582898	BTZZPTZDAHOEMB-VIFPVBQESA-N	239.340	2.312	0	1	BEAF	
Cc1cnc(N2CCC[C@H]2C)nc1NC1CC1	82212714	XPMIDZRNWQGWGO-SNVBAGLBSA-N	232.331	2.348	0	1	BEAF	
CC(C)OCc1noc(C2CC=CC2)n1	95400346	ZDMUQSNWUQMCKK-UHFFFAOYSA-N	208.261	2.428	0	1	BEAF	
CC1=CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@@]13CC[C@@]2(C)O3	238782799	GWEJBJSCLWQCIU-MDFWMIKMSA-N	248.322	2.452	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1N1CCOCC1	587636904	OREJKVCWSDULPK-UHFFFAOYSA-N	234.274	2.452	0	1	BEAF	
NC[C@H]1C[C@H]1c1c(OCCF)ccc(F)c1F	653699278	VBCVONRUQDSTNF-HTQZYQBOSA-N	245.244	2.375	0	1	BEAF	
O=C1c2ccc(O)cc2C[C@@H]1Cc1ccncc1	13736303	QBNIMNDGESXBEA-LBPRGKRZSA-N	239.274	2.385	0	1	BEAF	
O=C(NN1CC=CCC1)c1ccc(Cl)cc1	27854167	RAMVUZHCZNYGBT-UHFFFAOYSA-N	236.702	2.247	0	1	BEAF	
COc1cc(CO)cc2c1[nH]c1ncccc12	28863379	AQULFGHCNTYYKO-UHFFFAOYSA-N	228.251	2.217	0	1	BEAF	
CCCN1CCO[C@H](c2ccc(F)c(O)c2)C1	28957399	GGNXXNYKGWVORA-ZDUSSCGKSA-N	239.290	2.315	0	1	BEAF	
CCOC(=O)/C=C/c1cccc(C(=O)OC)c1	29412172	MUPFPPLHBDFJEO-BQYQJAHWSA-N	234.251	2.050	0	1	BEAF	
CC(C)N(CCO)CCC(=O)c1ccsc1	45368523	JLOMVPXBCVLMHF-UHFFFAOYSA-N	241.356	2.024	0	1	BEAF	
CCOP(=O)(OCC)[C@@H]1CN1C(C)C	71282244	SBGCVMMWLIQWAK-YHMJZVADSA-N	221.237	2.303	0	1	BEAF	
CN1C[C@@]2(c3cc(O)cc(O)c3)CCC[C@H]1C2	169317653	XANLLIWAXPKOON-SMDDNHRTSA-N	233.311	2.224	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2c(Cl)ccnc2[nH]1	586885951	DNJBEPIETZIHIE-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
Clc1ncc(-c2nc3cnccc3[nH]2)cn1	587085921	OGBXIHQQGCWYTK-UHFFFAOYSA-N	231.646	2.068	0	1	BEAF	
CCc1c(C)[nH]c(=O)c(N)c1Cc1ccccc1	5886524	ASIVSGOTALFQJY-UHFFFAOYSA-N	242.322	2.419	0	1	BEAF	
CCCN(CCC)[C@H]1CCc2c[nH]nc2C1	27553789	BEXFLNUPTHLMNQ-LBPRGKRZSA-N	221.348	2.389	0	1	BEAF	
C1=C(c2ccncc2)C[C@H]2CNC[C@@H]1C2	95579289	DYJPSVCASDBOSA-MNOVXSKESA-N	200.285	2.094	0	1	BEAF	
Cc1n[nH]c2nc(-c3ccccc3)sc(=O)c12	103277915	VFOLSNXJMSWAON-UHFFFAOYSA-N	243.291	2.355	0	1	BEAF	
CC[C@@H](C)[C@]1(C)SC(=O)[C@@H](C)C1=O	169719290	ZJPGEWJWFGBICK-FWWHASMVSA-N	200.303	2.270	0	1	BEAF	
N=c1[nH]ccc2nc(-c3ccc(F)c(F)c3)[nH]c12	587145300	KLQBGPZKDSACBK-UHFFFAOYSA-N	246.220	2.316	0	1	BEAF	
O=C1CCCC[C@@]2(C1)NCCc1ccc(O)cc12	963341708	OUGNWTAYRLRONM-HNNXBMFYSA-N	245.322	2.266	0	1	BEAF	
CCCOCc1cn(-c2ccc(OC)cc2)nn1	1857752214	GPKPNEVQWTVLJT-UHFFFAOYSA-N	247.298	2.203	0	1	BEAF	
COC(=O)CCCCCCCC=CCO	2356556421	AIHRLDOFCXDRCZ-UHFFFAOYSA-N	214.305	2.439	0	1	BEAF	
CCO[C@]1(C)OC[C@H]2[C@H]1CC(=O)CC2(C)C	2356762791	UMZZGLBLVAIHPM-NTZNESFSSA-N	226.316	2.391	0	1	BEAF	
CN1C(=O)[C@](CCO)(C(C)(C)C)c2ccccc21	5922436	IBMGYCUDJIBLPX-OAHLLOKOSA-N	247.338	2.329	0	1	BEAF	
C[C@H]1C=C[C@H]2C[C@@H](O)CC[C@@H]2[C@H]1CCC(=O)O	34456153	YUHUSHVXKVKLRF-VLJOUNFMSA-N	238.327	2.451	0	1	BEAF	
Fc1cncc(-c2nc3cnc(Cl)[nH]c-3n2)c1	587177266	SMZLUKYVXLKLQL-UHFFFAOYSA-N	249.636	2.159	0	1	BEAF	
Cc1nccc2[nH]c([C@@H](N)C(C)(C)C)nc12	587259575	WCQNNXXILPKFHS-SNVBAGLBSA-N	218.304	2.312	0	1	BEAF	
CC[C@]1(C(C)=O)CC(=O)c2cc(C)cc(N)c2O1	587403492	NMGPRYZXGDHEDH-CQSZACIVSA-N	247.294	2.280	0	1	BEAF	
OC[C@H](c1cccc(F)c1)[C@H]1CCCCN1	64437730	AXNMDZNGNYLXHQ-CHWSQXEVSA-N	223.291	2.044	0	1	BEAF	in-vivo
O=c1nc(-c2cccnc2Cl)ss1	95588265	MTTPNAITUWPGAJ-UHFFFAOYSA-N	230.701	2.280	0	1	BEAF	
O[C@@H]1CCC2=C(C[C@@H](N3CCCCC3)C2)C1	169343088	CKBBOXSCVJQABJ-UONOGXRCSA-N	221.344	2.476	0	1	BEAF	
CCN[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@@H]42)[C@]1(C)[C@@H]35	195020789	PICQZWRBGKFMON-GWDNCMJUSA-N	203.329	2.132	0	1	BEAF	
Cc1ccc(-c2nc3cc(=N)[nH]cc3[nH]2)c(F)c1	587146261	GJQLRQNPAZRDIW-UHFFFAOYSA-N	242.257	2.485	0	1	BEAF	
NC1CCC(c2nc3ccc(CO)cc3[nH]2)CC1	587256571	KZUKSCPAVUAXSZ-UHFFFAOYSA-N	245.326	2.040	0	1	BEAF	
CC=C1OC(=O)c2c1ccc(OC)c2OC	2356457533	TWRVIBBQOKJIPK-UHFFFAOYSA-N	220.224	2.235	0	1	BEAF	
CC(C)(O)CCCCC[C@H]1C=CC(=O)O1	14490304	RFEPDQFPTNCOBK-JTQLQIEISA-N	212.289	2.189	0	1	BEAF	
Cc1cccc2ncc(CSC[C@H](C)O)n12	26716652	KXPRDIURWPGDOT-JTQLQIEISA-N	236.340	2.257	0	1	BEAF	
C[C@H]1CC(=O)O/C(=C/Br)C1	29210539	DHRJVWUMCVREIZ-YWSOBTQUSA-N	205.051	2.196	0	1	BEAF	
COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCN1	29478835	YAOITEVVMYJUSH-CHWSQXEVSA-N	233.311	2.004	0	1	BEAF	
Cc1cccc(N2O[C@@H]3C=C[C@@H]2CC3)n1	169373669	AZUJNWWUQIPJIS-GHMZBOCLSA-N	202.257	2.229	0	1	BEAF	
COc1cncc(N)c1-c1nc2ccccc2[nH]1	587253705	GXWVTXBGBBRJMA-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
OCCCCCCNc1ccc(CCO)cc1	199390483	FSAJXQORKCLFQC-UHFFFAOYSA-N	237.343	2.186	0	3	BEAF	
CC[C@H]1Oc2ccccc2-n2cc(C(=O)O)nc21	40465185	YRHORXXNYFFCSX-SNVBAGLBSA-N	244.250	2.414	0	1	BEAF	
CCCCN1C(=O)NC(=O)/C1=C/c1ccccc1	42989432	VGPUNAUDPSMYIG-BENRWUELSA-N	244.294	2.379	0	1	BEAF	
CC/C=C/COCN1C=CN(C)/C1=C\N=O	137206422	SHSDJRPWCQAIRP-RQYWULHYSA-N	223.276	2.211	0	1	BEAF	
O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1	28645431	VYNNWWZBPKXCNX-RBSFLKMASA-N	231.339	2.389	0	1	BEAF	
c1ccc(C2=NCCN2Cc2cccnc2)cc1	103196893	MLQYMZKNHLDKJK-UHFFFAOYSA-N	237.306	2.344	0	1	BEAF	
CN1CCC[C@H]2Cc3cc4c(cc3[C@H]21)OCO4	299823028	COEIHSXPAHBTHA-XPTSAGLGSA-N	231.295	2.354	0	1	BEAF	
CC1=CC2=C[C@](C)(CO)C[C@@H]2[C@@](C)(O)C12CC2	2356496260	HATGYIKPEPJDJM-MELADBBJSA-N	234.339	2.422	0	1	BEAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1	2356806416	AGLZEWSSMOTQDW-IHRRRGAJSA-N	248.370	2.490	0	1	BEAF	
O=C1c2cccn2C[C@H]2Cc3ccccc3N12	205715752	JYUMOKUCVYBIKV-LLVKDONJSA-N	224.263	2.073	0	3	BEAF	
CCCN1CCO[C@@H](c2ccc(O)cc2)C1	28957453	IZHCCKWRFAIIPH-CYBMUJFWSA-N	221.300	2.176	0	1	BEAF	
COc1cc2ncnc(OC(C)C)c2cc1OC	66077120	YVHYHCYFQUMAAY-UHFFFAOYSA-N	248.282	2.434	0	1	BEAF	
Cc1cc2c(C)c(C(=O)O)n(C)c2cc1C(=O)O	71332693	GKDHRPPHUVQNSH-UHFFFAOYSA-N	247.250	2.192	0	1	BEAF	
c1ccc(-c2cc(N3CCOCC3)on2)cc1	169344200	RDNOMVDJBBGOCM-UHFFFAOYSA-N	230.267	2.178	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@@]13CC[C@@]2(C)O3	2356648535	GWEJBJSCLWQCIU-RWBGOSSDSA-N	248.322	2.452	0	1	BEAF	
COc1c(-c2ccco2)coc(=O)c1C	13398439	PVWHKVRSMRDQFV-UHFFFAOYSA-N	206.197	2.217	0	1	BEAF	biogenic
CNC(=O)/C=C1\CCc2c(F)cc(F)cc21	27332165	CUHUGEGGUYIPJT-QPJJXVBHSA-N	223.222	2.040	0	1	BEAF	
CC(C)(O)c1ccc2c(c1)C[C@@H]1CNC[C@@H]2C1	101024650	QSGXLBLODQIGSD-JQWIXIFHSA-N	231.339	2.163	0	1	BEAF	
Oc1ccc(-c2cnc3[nH]ccc3n2)cc1	473155055	OPCDTRLJCLTNPN-UHFFFAOYSA-N	211.224	2.331	0	1	BEAF	
COC(=O)c1ccnc2[nH]c(C3=CCCC3)nc12	586884150	OJMYNSPHIOLOJD-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
N[C@@H](N=O)c1ccccc1Br	957566994	SHQQFSQSUYBRPX-ZETCQYMHSA-N	215.050	2.173	0	1	BEAF	
Cc1ccc2c3c1[C@H](C)CN3CCNC2	1911584154	MOBZMLUSNDWIQT-SNVBAGLBSA-N	202.301	2.022	0	1	BEAF	
CC1=CC[C@](C)([C@@]2(C)CCC(=O)O2)C[C@@H]1O	2356325793	ZZSQTJIXLRIEOU-WCFLWFBJSA-N	224.300	2.189	0	1	BEAF	
Cc1cc(O)cc2c1C[C@@H]1[C@@H](C)CO[C@@H]1O2	2356672212	AMLPFGKNKNCREN-RLCGTCKNSA-N	220.268	2.244	0	1	BEAF	
COc1ccc(N=O)c(C=CN(C)C)n1	2356704707	DVAUDQKSPGQZKO-UHFFFAOYSA-N	207.233	2.020	0	1	BEAF	
C[C@H]1CC=CCC[C@@H](O)CCCC(=O)O1	2356848534	PFYIIATUFRENPK-WDEREUQCSA-N	212.289	2.189	0	1	BEAF	
O=C(c1ccccc1)[C@@H]1CN=C2C=CC=CN2C1	43018737	IEYOTPVPOQVNRO-CYBMUJFWSA-N	238.290	2.283	0	1	BEAF	
CCCC(=O)NSC(=O)c1ccccc1	166625696	VPRSAANBAGSVRF-UHFFFAOYSA-N	223.297	2.391	0	1	BEAF	
Cc1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1	587123541	KKPWAIDNXKWVKN-GMSGAONNSA-N	207.252	2.229	0	1	BEAF	
Cc1[nH]c2ccc(Cl)cc2c1C1=NCCN1	7662	DZGWFFPRFKGZOR-UHFFFAOYSA-N	233.702	2.480	0	1	BEAF	
CN1Cc2cccc3scc(c23)S1(=O)=O	9057	LXCZDBXPJLYJOF-UHFFFAOYSA-N	239.321	2.035	0	1	BEAF	investigational
c1nc(NCC2CC2)c2ncn(CC3CC3)c2n1	26954873	HPSWBKATWNLDHR-UHFFFAOYSA-N	243.314	2.058	0	1	BEAF	
C[C@H]1Cc2ccccc2C(=O)[C@H]1n1ccnc1	27330556	GULVRXGPQLYDGX-GWCFXTLKSA-N	226.279	2.499	0	1	BEAF	
N=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100653382	BUMBJLLNFQQQKG-UQPQVDFHSA-N	247.386	2.478	0	1	BEAF	
CC[C@H]1C(=O)N=C2Sc3ccccc3N2C1=O	101530106	BBERKLXBKKIXTF-ZETCQYMHSA-N	246.291	2.048	0	1	BEAF	
C[C@H]1SC(N(C)c2ccccc2)=NC1=O	103184082	UXLFHJJRWQVOHS-MRVPVSSYSA-N	220.297	2.141	0	1	BEAF	
Oc1cccc2nc(C3=COCC3)[nH]c12	586913471	PBGIKULIHRIQEF-UHFFFAOYSA-N	202.213	2.030	0	1	BEAF	
CCC[C@H]1CCc2cc3c(O)nc(O)nc3nc21	587562312	WBTJNCUZZDGRBV-ZETCQYMHSA-N	245.282	2.266	0	1	BEAF	
O=NC1=C2NC3(CCCCC3)[N+]([O-])=C2CCC1	103852366	GANHRLVYPSEAGC-UHFFFAOYSA-N	235.287	2.363	0	3	BEAF	
CCSC(=O)[C@]1(C)O[C@H]2CCCC[C@@H]2C1=O	5883057	QLFKSVDJEQAUTM-HOTUBEGUSA-N	242.340	2.183	0	1	BEAF	
CC(C)CCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O	13461863	GDTDLFVRRJOGFD-VWYCJHECSA-N	214.305	2.125	0	1	BEAF	biogenic
N=C(N)NCC12CC3C[C@H](CC[C@H](C3)C1)C2	22130526	DTBFDSDPORKXAI-UYVFGJEYSA-N	221.348	2.076	0	1	BEAF	
Clc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1	28124907	CYWXRIUWSBKQSY-VWYCJHECSA-N	208.692	2.343	0	1	BEAF	
COc1ccc([C@H]2CC(=O)c3cccn32)cc1O	29234063	LRZNQDUWEKCORQ-LLVKDONJSA-N	243.262	2.378	0	1	BEAF	
CCCCc1nc(O)c2c(CC)cc(=O)oc2n1	66097248	JNBHABWKPNWWKO-UHFFFAOYSA-N	248.282	2.194	0	1	BEAF	
COc1cc(OC)c2[nH]c([C@@H]3O[C@H]3C)nc2c1	586917978	YZTAQRLWHPKQME-UPONEAKYSA-N	234.255	2.040	0	1	BEAF	
COc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1	587966274	AUNPZFMMYKQGLJ-ZUVMSYQZSA-N	244.250	2.226	0	1	BEAF	
C[C@@H]1[C@H](O)C=C2[C@@H]3CC(C)(C)C[C@@H]3[C@@H](O)[C@@]21C	2356721862	QRVSAVYBBHXMDC-JMDDESECSA-N	236.355	2.357	0	1	BEAF	
CC(C)(C)CN[C@H](CN)Cc1ccccc1	209982004	RRHLCMIBZLOPOL-ZDUSSCGKSA-N	220.360	2.192	0	3	BEAF	
NC1=N[C@@H](CSc2ccc(Cl)cc2)CO1	169698897	PSSRMSKSVFKMQN-MRVPVSSYSA-N	242.731	2.146	0	1	BEAF	
CC1=C2CC[C@](C)(O)C2=C[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C	2356682980	CGDGYZBZFFIIQO-DLXBUUHESA-N	248.322	2.356	0	1	BEAF	
CN(C)c1ccc(Cl)c(NC(N)=S)c1	61920895	YHSVFEGPDCWBHJ-UHFFFAOYSA-N	229.736	2.062	0	3	BEAF	
COc1cc2[nH]ccc(=O)c2cc1-c1cnco1	12354210	QRPDFXSUPHCKKU-UHFFFAOYSA-N	242.234	2.192	0	1	BEAF	
c1ccc2c(c1)C[C@@H](N1CCCC1)CO2	12457978	QZFYHJTYJFUHMF-GFCCVEGCSA-N	203.285	2.086	0	1	BEAF	
c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1	26668099	HGYQMXVUXJSHPG-AWEZNQCLSA-N	240.306	2.489	0	1	BEAF	
CCC(=O)NCCCc1cccc2ncoc12	27211411	KCCKMLVZBSMOBW-UHFFFAOYSA-N	232.283	2.287	0	1	BEAF	in-vivo
COC(=O)c1cc2c(cn1)Cc1ccccc1-2	40979663	NJZWMHFEGKFHTB-UHFFFAOYSA-N	225.247	2.439	0	1	BEAF	
CC1=C[C@@H](O)N(CCCCc2ccccc2)C1=O	71296208	QKUODQXAMUPWSU-CQSZACIVSA-N	245.322	2.116	0	1	BEAF	
CC1=C2[C@@H](CC3=CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O	95919057	OGIYZEJLIRMHKE-XHFWKOTNSA-N	248.322	2.356	0	1	BEAF	biogenic,in-vitro
COc1cncc(C2=C[C@H]3CCC[C@H](C2)N3)c1	100027133	USVAHAACEDZWOK-CHWSQXEVSA-N	230.311	2.388	0	1	BEAF	
C[C@@H]1C(=O)S[C@](C)(Cc2ccccc2)C1=O	169717822	IXQWROUKKBPBRI-TVQRCGJNSA-N	234.320	2.466	0	1	BEAF	
C[C@@H]1c2[nH]c3ccccc3c2C(=O)[C@@H](O)[C@H]1C	238751637	QCKVUTCVXGLZQC-UPFKWVMWSA-N	229.279	2.465	0	1	BEAF	
CC(C)(C)NCCCNC(=O)c1ccccc1	261083752	CEULZDBEMQOZSD-UHFFFAOYSA-N	234.343	2.195	0	1	BEAF	
CC[C@@H](C)Cc1cc(OC(=O)N(C)C)no1	299858211	DJQAKXSBFHNOFW-MRVPVSSYSA-N	226.276	2.324	0	1	BEAF	
CCCCCC1=C(O)C(=O)N2CCC[C@H]12	1857767822	ALLGLORHJFKEBI-SNVBAGLBSA-N	209.289	2.383	0	1	BEAF	
CN(C)C[P@](=O)(Nc1ccccc1)N(C)C	3230531	KXMMOUCBNZUGFG-INIZCTEOSA-N	241.275	2.372	0	1	BEAF	
c1ccc(-c2ccc(-n3ccnc3)nn2)cc1	6667334	SIDDZDIUZDOWCS-UHFFFAOYSA-N	222.251	2.329	0	1	BEAF	
Cc1ccc(Nc2ncnn3cccc23)cc1O	13581404	QVHFAUADDZADAN-UHFFFAOYSA-N	240.266	2.487	0	1	BEAF	
C[C@@H](NC(C)(C)C)[C@@H](O)COc1ccccc1	28229043	BWOFUFOPJQMSMN-YPMHNXCESA-N	237.343	2.203	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H](C(C)(C)O)CC=C1C	29042631	DVQXSZLFASOBJB-GHMZBOCLSA-N	212.289	2.045	0	1	BEAF	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@](C)(O)CO	87492870	XCNCWOPROFTLGU-REWJHTLYSA-N	244.375	2.207	0	1	BEAF	in-man
N[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]5C[C@H]([C@@H]42)[C@]1(c1ccccc1)[C@H]53	100983425	OPWWFTVBORMGFH-VZLKWSSFSA-N	237.346	2.413	0	1	BEAF	
C[C@H](F)[C@@H](N)c1nc2ccc(F)cc2[nH]1	587124869	PLMPZPHJULREOM-SSDLBLMSSA-N	211.215	2.060	0	1	BEAF	
CC(=O)c1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2c1	587125088	QWAMWXONTSRFGM-KBUNVGBDSA-N	235.262	2.123	0	1	BEAF	
COc1cccc(C)c1-c1nc2cncnc2[nH]1	587785754	GHWXYGXAMBJROT-UHFFFAOYSA-N	240.266	2.337	0	1	BEAF	
CC(C)=CC[C@H]1CC(CO)=C(O)CC1=O	2356720456	AOCYGIDOALPLJA-VIFPVBQESA-N	210.273	2.126	0	1	BEAF	
CC1(C)C[C@H](O)c2c(ccc3ccc(=O)oc23)O1	14447682	JQTXBBRQZRFHNW-VIFPVBQESA-N	246.262	2.388	0	1	BEAF	
COC(=O)C1=C(c2ccco2)C[C@@H]2CC[C@H]1O2	84602010	NPIGZCKXEPXDPK-GZMMTYOYSA-N	234.251	2.158	0	1	BEAF	
CCC1=Nc2c(C)nn(CC)c2C2=N[C@H](C)CN12	100926748	ZTXGGKAKTFNRJE-MRVPVSSYSA-N	245.330	2.116	0	1	BEAF	
COc1ccc2cc(C[C@@H](O)[C@@H](C)O)ccc2c1	141306022	MCZLAGYGEYMZAQ-MEBBXXQBSA-N	246.306	2.133	0	1	BEAF	
CCOCCOCc1nc2ccc(F)cc2[nH]1	587778285	JIPNZOWUCKRTHA-UHFFFAOYSA-N	238.262	2.255	0	1	BEAF	
O=C(O)[C@H]1C=CCC2=Nc3ccccc3N[C@H]21	2356343634	RMSOWPIMGWWPCR-UFBFGSQYSA-N	228.251	2.214	0	1	BEAF	
Cc1c(-c2ccccc2)n(C)c2cn[nH]c(=O)c12	1864818	CHFZSGDVVDWLMQ-UHFFFAOYSA-N	239.278	2.237	0	1	BEAF	
CC[C@H](C)n1cnc2c(NC3CC3)ncnc21	26943964	VIINWJOPVCUGFD-QMMMGPOBSA-N	231.303	2.372	0	1	BEAF	
O=C(Cc1ccccc1)N1O[C@H]2C=C[C@H]1CC2	102899640	QEPARNYZWJBGJE-STQMWFEESA-N	229.279	2.090	0	1	BEAF	
CC(C)CC/N=c1/c(-c2ccccc2)c(O)c1=O	103535447	WHVUPFGHLRGLPZ-SSZFMOIBSA-N	243.306	2.242	0	1	BEAF	
COc1cc2[nH]c3c(=O)[nH]ccc3c2cc1OC	143615938	LKXSRSCRPXSKJV-UHFFFAOYSA-N	244.250	2.027	0	1	BEAF	
Cc1ccc([C@@]2(O)CN3CCCC[C@@H]3CO2)cc1	169315922	VJUDGWAHUXTBMM-HUUCEWRRSA-N	247.338	2.025	0	1	BEAF	
Cc1c2c(nc3nonc13)-c1c(N)cccc1C2	587211094	LJAPWTJLECTRID-UHFFFAOYSA-N	238.250	2.080	0	1	BEAF	
CN(C)Cc1cc(O)c(-c2ccccc2)c(O)n1	653787773	WTROVFKLOYGMHY-UHFFFAOYSA-N	244.294	2.221	0	1	BEAF	
C[C@H](O)C=C[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C	2356684694	WIYDYJDQKNCJRC-NNYUYHANSA-N	212.333	2.357	0	1	BEAF	
CCC=CC=CC=C(C)[C@H](O)C(C)(C)C(N)=O	2356699129	DWOFOGPRWRRTKH-LBPRGKRZSA-N	237.343	2.328	0	1	BEAF	
C[C@@H](CCc1ccccc1)N1CCOC1=O	230512703	CMNFHSRMZHCHEF-NSHDSACASA-N	219.284	2.460	0	3	BEAF	
COc1cc(CCc2cc(C)[nH]n2)ccc1O	34321201	HNMINABMLHQMML-UHFFFAOYSA-N	232.283	2.218	0	1	BEAF	
c1ccc2c(c1)-c1ncncc1Cc1cncn1-2	45261805	APBBKQVVTLIZLG-UHFFFAOYSA-N	234.262	2.234	0	1	BEAF	
C[C@]1(/C=C/c2ccc(O)cc2)C=CC(=O)O1	96921247	QLSMJLAQEKSARR-CFNZNRNTSA-N	216.236	2.277	0	1	BEAF	
Nc1ccccc1-c1nc2cc[nH]cc-2n1	103046128	DKCQVVOYZHJYAA-UHFFFAOYSA-N	210.240	2.159	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1CN2Cc1ccccc1	253635131	CEYKSYHOKKXLMF-RRFJBIMHSA-N	245.322	2.213	0	1	BEAF	
Cc1cc2[nH]c([C@@H](N)C(C)C)nc2c(C)n1	587259473	SBPFUFDOCUQETA-JTQLQIEISA-N	218.304	2.231	0	1	BEAF	
C[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@H]3CC(C(=O)O)=C[C@]312	2356603022	UESKRABSNQVZLB-YAOQGHCASA-N	248.278	2.074	0	1	BEAF	
CCCC[C@@H]1CN=C(N)N1CC(C)(C)C	12726847	OQJKPFPIPRTDST-SNVBAGLBSA-N	211.353	2.222	0	3	BEAF	
CN[C@]12C[C@H](O)CC[C@@H]1CCc1ccccc12	26149295	IBIVSJYTRPZVOL-GZBFAFLISA-N	231.339	2.209	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@@H]2[C@H]2CCC[C@@H]12	27204131	VNZKKMGMOWIIAK-OCYKMNHNSA-N	214.312	2.427	0	1	BEAF	
c1cncc(CSc2ncnc3[nH]ncc23)c1	27629329	YJQNUFCTHNSBRA-UHFFFAOYSA-N	243.295	2.040	0	1	BEAF	
COc1cc2nc(C(=O)O)cn2c2ccccc12	34216310	YTLBWWFUMFNEDB-UHFFFAOYSA-N	242.234	2.194	0	1	BEAF	
CC(C)(C)C(=O)N1CCC[C@@H](c2cnccn2)C1	72187585	ALILPSPIXGBMBG-LLVKDONJSA-N	247.342	2.229	0	1	BEAF	
CC(C)[C@@H]1CC[C@@H]2[C@@H](O)CCC(CO)=C[C@@H]12	238789645	HNSYUFZHUZCIEL-XUXIUFHCSA-N	224.344	2.358	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3cc(Cl)ncc3[nH]2)C1	587246768	NHXVFNOPACGXOS-NKWVEPMBSA-N	236.706	2.206	0	1	BEAF	
CCOCCOc1ccc2[nH]c(=N)ccc2c1	1857554156	MYICNDRMKYGRTP-UHFFFAOYSA-N	232.283	2.063	0	1	BEAF	
CC(=O)O[C@@H]1CCCC[C@@H]1N1CCCCC1	1720341	VNDGSLDSEDHJLE-QWHCGFSZSA-N	225.332	2.347	0	1	BEAF	
O=c1ccsn1-c1cc(F)c(F)c(F)c1	40422797	XIAFGGOZQFZYQD-UHFFFAOYSA-N	231.198	2.316	0	1	BEAF	
Cc1c2c(nc3cc(O)ccc13)OCC2	98085157	JIFFBKCJAFXYLB-UHFFFAOYSA-N	201.225	2.184	0	1	BEAF	
O=NCc1cccn1-c1cccc(C(=O)O)c1	169687664	LVQCAFNUGZQJIO-UHFFFAOYSA-N	230.223	2.442	0	1	BEAF	
CO[C@H]1CCc2oc(=O)c3c(O)cc(C)cc3c21	238786829	BRXZPQCUSKJYDB-JTQLQIEISA-N	246.262	2.441	0	1	BEAF	
C[C@@H]1CC=CCC[C@@H](O)CCCC(=O)O1	2356848531	PFYIIATUFRENPK-GHMZBOCLSA-N	212.289	2.189	0	1	BEAF	
CCOc1nc2sc(C)c(C)c2c(=O)o1	13779493	KFXDNRNKZVPHCF-UHFFFAOYSA-N	225.269	2.265	0	1	BEAF	
C=C/C(C)=C/[C@]1(C)SC(=O)[C@@H](C)C1=O	37987995	IKJRVRCIDNWYPZ-POAIAAHLSA-N	210.298	2.356	0	1	BEAF	
Cc1ncn2c1Cn1nccc1-c1ccccc1-2	45300934	BKGDQBJGYREIHW-UHFFFAOYSA-N	236.278	2.406	0	1	BEAF	
Cc1cc(=O)n(C(=O)/C=C/c2ccccc2)o1	103291191	CYBSBUWXBLNULB-BQYQJAHWSA-N	229.235	2.103	0	1	BEAF	
C[C@@H](O)Cc1nc2ccc3ncccc3c2[nH]1	586891159	NHAPJHPMUKFPOX-MRVPVSSYSA-N	227.267	2.034	0	1	BEAF	
CC(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1	586917553	RXRHLURAUFOKKA-WRWORJQWSA-N	216.240	2.225	0	1	BEAF	
N=c1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c[nH]1	587093038	JNKVHIKBLLPTBM-WHFBIAKZSA-N	242.204	2.036	0	1	BEAF	
CC(=O)Nc1ncc2c(ccc3[nH]ccc32)n1	1772604074	DCPYBEKCYANHQI-UHFFFAOYSA-N	226.239	2.070	0	1	BEAF	
COc1cccc2c(-c3ccnc(N)n3)c[nH]c12	1772624082	PPXXYXMSXHLWHA-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)OC2(C)C	5166681	XRKZFZWIYZDOQO-SCVCMEIPSA-N	212.289	2.286	0	1	BEAF	
CN1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1C2	13447567	JJGGJOXCHDPVTJ-IACUBPJLSA-N	245.322	2.326	0	1	BEAF	
CCOc1cccc2c1C(=O)C=CC2=O	32235416	AFUYDNZGZMWKER-UHFFFAOYSA-N	202.209	2.021	0	1	BEAF	
C[C@@H]1O[C@@]2(C)C=CCC(C)(C)C2=C[C@H]1O	85700605	ULAJGYNCWKGREU-CWSCBRNRSA-N	208.301	2.437	0	1	BEAF	endogenous,in-man
CCCCn1c(O)c2ncnc-2c2cccnc21	101342268	WGARNSAENPVUFG-UHFFFAOYSA-N	242.282	2.437	0	1	BEAF	
C=CC(=O)Oc1ccc2c3c(cccc13)C(=O)O2	103283954	VUFLXOZDVZNBJU-UHFFFAOYSA-N	240.214	2.464	0	1	BEAF	
Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2C)c1	36386712	XCRACYKSNWKJHL-ZDUSSCGKSA-N	245.370	2.159	0	3	BEAF	
O[C@H]1C=Cc2cc3ccccc3cc2[C@@H]1O	6118832	UJETWGFPSGKAAS-KBPBESRZSA-N	212.248	2.261	0	1	BEAF	biogenic,in-vitro
c1ccc2c(c1)CC[C@@H]1N=C3SCCN3[C@@H]21	28768371	VCUHMAHSHXOKPT-RYUDHWBXSA-N	230.336	2.461	0	1	BEAF	
Oc1ccc2ncn([C@H]3CCCCC[C@@H]3O)c2n1	118266803	KWLVHVJIXGNKQB-QWRGUYRKSA-N	247.298	2.003	0	1	BEAF	
COc1cccc2c1CC[C@@H]1OC(=O)C(C)=C21	169328326	KRSBRELATMJUCO-LBPRGKRZSA-N	230.263	2.340	0	1	BEAF	
Cc1ccnc2[nH]c(-c3cccc(CO)c3)nc12	586895197	UFRALSWOZXAYDL-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1Cn1cncn1	587636149	RWXKMBUTVVVDNT-UHFFFAOYSA-N	230.246	2.255	0	1	BEAF	
CC(C)CC(=O)[C@@H](C)OC(=O)c1ccccc1N	2356808924	ALINNRQWWIQSNM-SNVBAGLBSA-N	249.310	2.429	0	1	BEAF	
CCO[P@]1(=O)CC(C)=C(Cl)[C@@H](O)C1	1637792	NAIZILPXZFRPLE-WPPNPWJKSA-N	224.624	2.188	0	1	BEAF	
Nc1ccc(-c2ccc3[nH]c(=O)ccc3c2)cn1	26167915	NRWMDOLUDGKMQF-UHFFFAOYSA-N	237.262	2.172	0	1	BEAF	
N=c1[nH]c2ccc(-c3cnccn3)cc2s1	473090700	OYNCMQBUPXURTR-UHFFFAOYSA-N	228.280	2.166	0	1	BEAF	
Cc1ccnc2[nH]c([C@@H](O)CC(C)C)nc12	586900241	BNJYIKATKNXDEB-VIFPVBQESA-N	219.288	2.346	0	1	BEAF	
O=C(O)[C@@H]1Cc2nc3cccc4c3c(c2C1)CC4	587214987	HIWBKARJFNEHFF-VIFPVBQESA-N	239.274	2.133	0	1	BEAF	
NCc1cccc(-c2nc3cc(F)cnc3[nH]2)c1	587247361	ZMGDCRDKXOGHSU-UHFFFAOYSA-N	242.257	2.223	0	1	BEAF	
CC=CC=CC=CC[C@H](O)C(=O)NCC(C)C	2356344917	SFRIOJVNOMLULC-ZDUSSCGKSA-N	237.343	2.198	0	1	BEAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2C	13460172	WWSWVMRYHCEPFK-IYSWYEEDSA-N	222.240	2.069	0	1	BEAF	biogenic
Fc1ccc(C2=C[C@H]3CNC[C@H](C2)C3)cn1	101576812	CRPBMTGSCRKOBR-UWVGGRQHSA-N	218.275	2.234	0	1	BEAF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C	238732869	BMWZYFCNOPNYRR-PEXQALLHSA-N	212.289	2.189	0	1	BEAF	
CN(C)C(=O)Oc1cc(CC(C)(C)C)on1	299866593	PCGQJMMKFNVEIX-UHFFFAOYSA-N	226.276	2.324	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2ccc(Cl)nc2[nH]1	586916893	IECSXEPJOFTTMA-MHTLYPKNSA-N	209.636	2.071	0	1	BEAF	
COc1ccc(Nc2ncc[nH]2)c(C)c1	20287	BEAKKNUWBXQLLR-UHFFFAOYSA-N	203.245	2.470	0	1	BEAF	
COc1c2ccoc2cc2oc(C=O)cc(=O)c12	13776565	BIGQBLGBMMBSLV-UHFFFAOYSA-N	244.202	2.360	0	1	BEAF	
CC(=O)Oc1cc(C)c2c(=O)cc(C)oc2c1	14447817	LRECTERUKIWTDT-UHFFFAOYSA-N	232.235	2.335	0	1	BEAF	
CC1(C)CC2=C3COC(=O)[C@@]34C[C@@]4(C)[C@@H](O)[C@@H]2C1	34316961	WXZUMMWUMIGHGL-PBUVFVDJSA-N	248.322	2.047	0	1	BEAF	
CCCCCOn1c(C)[n+]([O-])c2ccccc21	34618314	BZDMRVYGXILXIY-UHFFFAOYSA-N	234.299	2.202	0	1	BEAF	
O=C1c2ccccc2-c2nc3ccncc3nc21	59503775	CCKQIFHALGXPRA-UHFFFAOYSA-N	233.230	2.236	0	1	BEAF	
COc1cnc(-c2ccncc2)nc1NC(C)C	116195506	OYKFZCLGCVYHFQ-UHFFFAOYSA-N	244.298	2.368	0	1	BEAF	
Cc1cncc2[nH]c(-c3ccc(CO)cc3)nc12	586895220	AEYDQIBCLGKWLT-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@H]1c1cccnc1	1857547854	AFQHFFOZYNIEDF-NSHDSACASA-N	231.299	2.387	0	1	BEAF	
c1ccc2ncc(OC[C@@H]3C[C@H]4C[C@H]4N3)cc2c1	1911577787	AJAVGMKGJFFREP-SLEUVZQESA-N	240.306	2.364	0	1	BEAF	
COc1cccc2c1N[C@H](C(=O)O)[C@@H]1CCC[C@@H]21	1911582963	BGTVMDCLIVIRLC-PLMOITTCSA-N	247.294	2.458	0	1	BEAF	
CC1=CCC[C@@H]2CC3=C(CO)C(=O)OC3=C[C@]12C	2356324989	LTYKNMYXRSIDAL-MEBBXXQBSA-N	246.306	2.482	0	1	BEAF	
COCc1cn(-c2nc3ccccc3s2)nn1	95568207	XBRJWAQOHSGDMA-UHFFFAOYSA-N	246.295	2.023	0	3	BEAF	
Clc1nccnc1C1=CC[C@@H]2CC[C@H]1N2	13519420	TXQUCRCFAJJPQL-VXNVDRBHSA-N	221.691	2.038	0	1	BEAF	
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)C[C@@H]1C2	13738630	CHWUTFJMLXHAEH-DOMZBBRYSA-N	245.322	2.087	0	1	BEAF	
CCN1CC=C(c2ccccc2)[C@@H](C(=O)OC)C1	13782785	UIEWZMMXIAFUBM-AWEZNQCLSA-N	245.322	2.195	0	1	BEAF	
NCC(=O)Nc1ccc2c(c1)-c1ccccc1C2	26501787	SANFFOSUAHKRCP-UHFFFAOYSA-N	238.290	2.155	0	1	BEAF	
CCC[C@H](Nc1ccc(C(=O)O)cc1)C(=O)O	53093609	UOYNCBVFZFMRFY-JTQLQIEISA-N	237.255	2.050	0	1	BEAF	
COc1ccc2c(c1)c(N=O)c(O)n2C	101707062	UGNYXRMGBNSBRR-UHFFFAOYSA-N	206.201	2.290	0	1	BEAF	
O=C1C[C@@H](c2ccccc2Cl)n2ccnc2N1	101723839	WICJNWJEZIFZHN-JTQLQIEISA-N	247.685	2.468	0	1	BEAF	
Cc1cc2nc([C@H]3CC[C@@H]3N)[nH]c2cc1F	587246396	HSKDVCRIZKGLAV-CBAPKCEASA-N	219.263	2.215	0	1	BEAF	
Cc1ccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2n1	587962413	IVDBVIKMZPLVPB-VHSXEESVSA-N	243.310	2.424	0	1	BEAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(O)cc2[nH]1	587964196	ZSTDYEYYAVVJEO-RKDXNWHRSA-N	244.294	2.426	0	1	BEAF	
CCCc1ccc2c(c1)CC[C@H]1CNCCN21	1772592430	GKUCWJLPTFZJTO-AWEZNQCLSA-N	230.355	2.364	0	1	BEAF	
CCCCOCCc1oc(=O)c(C)c(O)c1C	2356324031	OUSOKEPTNQNUKJ-UHFFFAOYSA-N	240.299	2.321	0	1	BEAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@@H]1C=C1C=CC(=O)O1	2356665207	YCZBPXQBANGRGF-WKSBVSIWSA-N	230.263	2.129	0	1	BEAF	
CC=CC[C@H]1CC(=O)C[C@H]1CC(=O)OC	2356769630	JYZHNYACTQVZBM-UWVGGRQHSA-N	210.273	2.111	0	1	BEAF	
CCOc1cc2c(cc1OCC)CC(=O)OC2	2493886	GZALKJABSZUKDX-UHFFFAOYSA-N	236.267	2.083	0	1	BEAF	
N=C(N)Nc1ccc(C(=O)c2ccccc2)cc1	29133631	DQULKEACJQUYBJ-UHFFFAOYSA-N	239.278	2.223	0	1	BEAF	
Cc1ccc2cc(-c3nnn[nH]3)cnc2c1C	95342774	RBNAMOSZDWTWQH-UHFFFAOYSA-N	225.255	2.032	0	1	BEAF	
CN(C)C(=O)Oc1ccc2ccccc2n1	103197590	QMOQCIHAJVGJMD-UHFFFAOYSA-N	216.240	2.295	0	1	BEAF	
COC(=O)c1cc(OC)c2cc(O)ccc2c1O	207898236	JQZGQYCUMYEQFO-UHFFFAOYSA-N	248.234	2.046	0	1	BEAF	
C[S@](=O)/C=C/c1cc(=O)c2ccccc2o1	473112224	BKKJJPYCWUZIFF-MOEXGYKKSA-N	234.276	2.142	0	1	BEAF	
CC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587406868	WLCNLKCWVCNSJZ-QMMMGPOBSA-N	205.257	2.321	0	1	BEAF	
C=C1C=C(C)n2nc(SC)c(C(=O)O)c2N1	957852783	RJNCCCADQPWOLR-UHFFFAOYSA-N	237.284	2.103	0	1	BEAF	
O=C(Oc1ccccc1)[C@@H]1[C@H]2CCC[C@@H]1NCC2	1857627331	QHLULPHUBUYYOX-FPMFFAJLSA-N	245.322	2.370	0	1	BEAF	
COc1ccc(-c2ccc(NC(=N)N)nc2)cc1	1857644515	AVYQXUGQZVOGRN-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
COc1cc(C(=CCl)CO)c(O)cc1C	2356765421	QOJGUCCVEJCGRJ-UHFFFAOYSA-N	228.675	2.281	0	1	BEAF	
O[C@@H]1CCCC[C@H]1N1CC2CCC(CC2)C1	28234920	IARIRTLONWFFST-NWINJMCUSA-N	223.360	2.412	0	1	BEAF	
COC(=O)C(=N)/C=C(\O)c1ccccc1Cl	28260588	CIKSAFHXHSHLLG-VMGPJTKCSA-N	239.658	2.432	0	1	BEAF	
CCN1CCO[C@@H]2c3ccccc3CC[C@H]21	29339386	NPVDDTAIFUHPJI-ZIAGYGMSSA-N	217.312	2.395	0	1	BEAF	
Cc1nc2c(c(N)c1CO)c1ccccc1n2C	29568442	HDONXRPVBDHBPI-UHFFFAOYSA-N	241.294	2.109	0	1	BEAF	
CC(C)C(=O)[C@@]1(C)SC[C@H]2CCN=C21	31901553	WMJIQBYLSJFXNR-KCJUWKMLSA-N	211.330	2.178	0	1	BEAF	
CCC/C=C\CCCOC(=O)[C@H](O)CC	95575095	IWBYQFGEUBGPRO-JMEBYUIHSA-N	214.305	2.437	0	1	BEAF	
CN(C)[C@@H]1[C@@H]2CC[C@H](C[C@@H]2O)[C@@H]1c1ccccc1	100839629	WSESHWZVUAAHCK-RBGFHDKUSA-N	245.366	2.491	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cc(F)cnc2[nH]1	586901108	PAXIFWYCKWHPCD-VIFPVBQESA-N	223.251	2.177	0	1	BEAF	
Cc1cncc2nc(CC(C)(C)CC(=O)O)[nH]c12	587955097	FXHALRXAIBAEGK-UHFFFAOYSA-N	247.298	2.310	0	1	BEAF	
CN1CCCCC2=C(N)C3=C(CCCC3)N[C]21	2356862788	QZOFZHPZPXYNJC-UHFFFAOYSA-N	232.351	2.236	0	1	BEAF	
COC(=O)c1cc(C(=O)C2CC2)n2ccccc12	53230392	HCWJVOHWTUCAQX-UHFFFAOYSA-N	243.262	2.319	0	1	BEAF	
c1cnc2cc3c(cc2c1)[C@@H]1CNC[C@@H]3C1	101032337	RTCXNGZZRYKNDZ-QWRGUYRKSA-N	210.280	2.409	0	1	BEAF	
Cc1cc2nc(-c3ccccc3)sc(=O)n2n1	103276688	OPCDSQILBFYBPS-UHFFFAOYSA-N	243.291	2.126	0	1	BEAF	
CC1=C[C@@H]2[C@H](O)[C@@H]3OC(=O)C=C3C(C)(C)[C@H]2CC1	2356538079	QPSXGPKMLOFJDQ-TXFQPVFDSA-N	248.322	2.211	0	1	BEAF	
Nc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1	819025	NPNLOCUVZQPZPT-LBPRGKRZSA-N	243.310	2.311	0	3	BEAF	
CCCCNC[C@@H]1CCc2ccc(O)cc2O1	3959252	PLFNWLNAVFWLFO-ZDUSSCGKSA-N	235.327	2.476	0	1	BEAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccccc1)N2	28019347	JEZUFWYDKGYUCS-MQYQWHSLSA-N	245.322	2.084	0	1	BEAF	
CCCC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21	35822828	HZGMLBXSQLGHIS-BKPPORCPSA-N	220.272	2.184	0	1	BEAF	
Clc1ncc(C2=C[C@H]3CC[C@H](C2)N3)cn1	100814283	GZGYAPMRQQPECW-NXEZZACHSA-N	221.691	2.038	0	1	BEAF	
CN1CC[C@@]2(C)c3ccccc3N(C)[C@H]12	195344008	KLJZEHNRALYISE-STQMWFEESA-N	202.301	2.056	0	1	BEAF	
CCc1cc2c(O)nc(O)nc2nc1CC(C)C	587561422	POSKNSHTGBAZBL-UHFFFAOYSA-N	247.298	2.197	0	1	BEAF	
CC[C@H](C)c1cc2c(O)nc(O)nc2nc1C	587561637	SVYJARSDDPFLSV-LURJTMIESA-N	233.271	2.258	0	1	BEAF	
C[C@H](CCC(=O)O)Cc1nc2cccnc2[nH]1	587962953	LOGIDFJVYGNKCW-MRVPVSSYSA-N	233.271	2.001	0	1	BEAF	
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)O[C@H]3C	2356323118	IKZPOPLGUVSQHI-LURJTMIESA-N	246.218	2.038	0	1	BEAF	
COc1ccc2[nH]c(C(N)=O)c(OC(C)C)c2c1	20026	NRBFSKQNLRSXRV-UHFFFAOYSA-N	248.282	2.063	0	1	BEAF	
CCN1CC(=O)N(c2ccc(C)cc2C)C1=S	27756268	MNZYSOFDUISXTE-UHFFFAOYSA-N	248.351	2.257	0	1	BEAF	
O=C(O)/C=C/c1cccc(-c2cnccn2)c1	40423257	YFPSODDBEQFYGP-SNAWJCMRSA-N	226.235	2.241	0	1	BEAF	
Clc1ccc(CNC2=NCCO2)c(Cl)c1	103194678	FZEJAMVQTHOYQP-UHFFFAOYSA-N	245.109	2.469	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2cc[nH]c(=N)c2[nH]1	586912729	OZZPGKQCBGIMAX-PSASIEDQSA-N	246.314	2.043	0	1	BEAF	
COc1c(O)oc2ccc(C=CC(=O)O)cc12	2356686326	AGFJNBHJAVOETC-UHFFFAOYSA-N	234.207	2.245	0	1	BEAF	
COc1cccc2c1C[C@@H](NC(=O)C1CC1)CC2	14122	NSYVRPWBXONUOS-LBPRGKRZSA-N	245.322	2.079	0	1	BEAF	
COC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]2CC[C@H]1N2C	13555446	ODWJKBSYGHJPOP-DGAVXFQQSA-N	245.322	2.036	0	1	BEAF	
Cc1cccc(C)c1O[C@H](C)C1=NCCN1C	27713958	GSECFRJNUWQKIG-GFCCVEGCSA-N	232.327	2.415	0	1	BEAF	
O=C1c2ccccc2OC[C@H]1c1cccnc1	84618156	LTXHGHYAZXPMRV-LBPRGKRZSA-N	225.247	2.441	0	1	BEAF	
Cc1c(Cl)ccc2nc(C[C@@H](C)O)[nH]c12	586892661	SYUBHUDNGZQYHX-ZCFIWIBFSA-N	224.691	2.448	0	1	BEAF	
CCOC(=O)c1ccc2nc([C@@H](O)CC)[nH]c2c1	586901283	SCLFLRCPMHQFPF-NSHDSACASA-N	248.282	2.183	0	1	BEAF	
CO/C=C/[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587400870	TVZUODHDTQIDBR-ISZGNANSSA-N	247.294	2.461	0	1	BEAF	
Cc1ccnc2[nH]c(C[C@H](C)CCC(=O)O)nc12	587963384	UUUMWTPBBASMPL-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
C/C=C(/CO)COc1ccc2ccc(=O)oc2c1	1857753879	XFWCMJNSTHYHSE-SGAXSIHGSA-N	246.262	2.110	0	1	BEAF	
CCC[C@H]1CC=C[C@H](O)CCOC(=O)C1	2356339944	CASPZVOADDYHKH-QWRGUYRKSA-N	212.289	2.047	0	1	BEAF	
C[C@@H]1Cc2c(nc3ccccc3c2N)[C@@]1(C)O	13766029	LEKKTQIRJGFRFP-CLAHSXSESA-N	228.295	2.217	0	1	BEAF	
CCCN1CCO[C@H](c2cccc(O)c2C)C1	28957392	MXNXFAHWSZKOJQ-AWEZNQCLSA-N	235.327	2.484	0	1	BEAF	
Cc1cc(=O)n(C(=O)[C@@H](C)c2ccccc2)o1	103289957	PNCDWBZYDKOUEN-JTQLQIEISA-N	231.251	2.194	0	1	BEAF	
O=c1[nH]c2c([nH]1)Nc1ccc(Cl)cc1C2	169712362	PJXMTAUUNNAKRO-UHFFFAOYSA-N	221.647	2.004	0	1	BEAF	
CN[C@]12CC[C@@H](CN)C[C@H]1CCc1ccccc12	253665726	QIQULVBMGCYJCX-XNRPHZJLSA-N	244.382	2.423	0	1	BEAF	
C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2cnncc2[nH]1	587968185	VXTWKYPNIFJSGI-DJLDLDEBSA-N	212.256	2.033	0	1	BEAF	
Cc1cc2c(cc1Cl)C(=O)CC(=O)O2	957602571	BUMDDOSAAJZIFW-UHFFFAOYSA-N	210.616	2.140	0	1	BEAF	
C[C@@H]1Cc2n[nH]c(O)c2[C@@H](C2CCCC2)O1	169342009	PZQSFAHPZSXQCS-RDDDGLTNSA-N	222.288	2.308	0	3	BEAF	
c1ccc(CCN[C@H]2CCc3n[nH]cc3C2)cc1	26486749	OVLLSQWJAWLJFE-AWEZNQCLSA-N	241.338	2.099	0	1	BEAF	
C[C@H]1N=C(S)N(Nc2ccccc2)[C@@H]1C	29335657	UWJBLGQHQDXBCM-RKDXNWHRSA-N	221.329	2.392	0	1	BEAF	
CC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1CC(=O)OC	34146510	OOYCGMQJIWHWHA-UMOJZNBSSA-N	226.316	2.293	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1[C@H](O)CCC[C@@H]21	169320335	VLNXDCRXDURMEC-CORIIIEPSA-N	232.347	2.185	0	1	BEAF	
Cc1ccccc1[C@@H](C1COCOC1)N(C)C	169322972	SPTSWFGFYULSGK-CQSZACIVSA-N	235.327	2.218	0	1	BEAF	
O=c1cccc2n1[C@@H]1C[C@@H]3CCCCN3C[C@H]2C1	238761169	ICFWMXKHGNCJTK-AGIUHOORSA-N	244.338	2.135	0	1	BEAF	
COc1cc(-c2cccc3c2OCO3)oc(=O)c1	238779990	QHNWVFNHRJJLKQ-UHFFFAOYSA-N	246.218	2.044	0	1	BEAF	
Nc1ccc(/C=C\c2nc3ncc[nH]c-3n2)cc1	587251511	HPDHAMWFHHAGJG-UTCJRWHESA-N	237.266	2.057	0	1	BEAF	
Cc1nccc2[nH]c(C[C@H]3CCC(=O)[C@@H]3C)nc12	587963795	TVAAYVHNEQAVIF-PSASIEDQSA-N	243.310	2.424	0	1	BEAF	
C=C1Nc2cc(C)nn2C(C)=C1CCC(=O)O	958004504	GWTOWSQNGRQTBR-UHFFFAOYSA-N	233.271	2.227	0	1	BEAF	
COc1ccc2c(c1)[C@@H]1OC(=O)N[C@H]1CCC2	26638125	YXWDPYMFXIOIGS-RYUDHWBXSA-N	233.267	2.181	0	1	BEAF	
CC(=N)Nc1ccc(Cn2cccn2)cc1	26732218	ROEKGHZSWVUQCO-UHFFFAOYSA-N	214.272	2.340	0	1	BEAF	
CCC[C@@]1(C2=NCCN2)Cc2ccccc2O1	27645275	HSHNOMQYRPPJFG-AWEZNQCLSA-N	230.311	2.162	0	1	BEAF	
C[C@@H](c1cc2ccncc2s1)N(O)C(N)=O	29230088	PNGYXKNGJPQVBP-LURJTMIESA-N	237.284	2.127	0	1	BEAF	
CC[C@H]1c2cc(O)c(OC)cc2CCN1C(C)=O	40976939	NPRHNPPLQLNYHL-LBPRGKRZSA-N	249.310	2.257	0	1	BEAF	
COc1cccc2[nH]c(/C=C/C=C\C(=O)O)nc12	587968746	PBFWAISRSGTLOV-QUJXVZSASA-N	244.250	2.226	0	1	BEAF	
Cc1cccc(-c2noc3c2CCNCC3)c1	1857763558	RTQQHWAYUSQYSP-UHFFFAOYSA-N	228.295	2.338	0	1	BEAF	
Clc1cncc(OCC[C@@H]2C[C@H]3C[C@H]3N2)c1	1911575911	PJCOQNWMKNRNIS-MKPLZMMCSA-N	238.718	2.254	0	1	BEAF	
COC1=C(O)[C@H]2C(=O)c3ccccc3O[C@H]2C=C1	2356726366	YWYJGJHKQINZGN-CMPLNLGQSA-N	244.246	2.232	0	1	BEAF	
Cc1n[nH]c2c1[C@@H](c1ccccc1)CC(=O)N2	88578	UMCCYPKQMBZRNN-SNVBAGLBSA-N	227.267	2.192	0	1	BEAF	
O=C1CC[C@@]2(c3ccc(F)cc3)OCCCN12	3636652	OYARXWWFTYDBCS-ZDUSSCGKSA-N	235.258	2.021	0	1	BEAF	
CCC(=O)C[C@@H](NC(=O)OC)c1ccccc1	7992424	HDKIORJTHPWJEX-GFCCVEGCSA-N	235.283	2.453	0	1	BEAF	
COc1c2c(cc3occc13)[C@@H](O)[C@H](C)OC2=O	13408247	FDLXWTAXBWPMFB-KGFZYKRKSA-N	248.234	2.034	0	1	BEAF	endogenous,in-man
C/C=C1\[C@H]2C=C(C)C[C@]1(O)c1ccc(=O)[nH]c1C2	26171775	VLDJFPSKQVMQSE-YQEJDHNASA-N	243.306	2.031	0	1	BEAF	
O=C1Nc2ccccc2/C1=C\[C@H]1CCCCN1	27304505	USVIJHOZHRILPD-QSARLWQPSA-N	228.295	2.164	0	1	BEAF	
CCO/C(O)=C/c1nc2ccccc2nc1O	103540993	YYHJREOITBBBFD-YRNVUSSQSA-N	232.239	2.228	0	1	BEAF	
COC(=O)/C=C/[C@H](CCC(C)=O)C(C)C	205616733	IGQHLPGHWRBREA-AEZGRPFRSA-N	212.289	2.357	0	1	BEAF	
CC(=O)[C@@H]1C[C@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1O	207058424	VRCVCMMWHFGTOL-JUJYEKSXSA-N	210.317	2.399	0	1	BEAF	
C=CC(=O)OCCO[C@@H]1[C@H]2CC[C@H]1[C@@H]1CC=C[C@@H]21	473090205	VPQCXNHTQSRYAT-DGMCESFYSA-N	248.322	2.333	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2c(C)ccnc2[nH]1	587787890	XJEPYIMVNVHRCH-MRVPVSSYSA-N	247.298	2.008	0	1	BEAF	
CC1CCC(CN2CCN=C2N(C)C)CC1	36386686	HTPWZJJVOOMLBC-UHFFFAOYSA-N	223.364	2.046	0	3	BEAF	
COc1ccc2c(c1)CCC[C@@H]1NC(=O)O[C@H]21	26645278	DYBXVWJDMGUFSO-NWDGAFQWSA-N	233.267	2.181	0	1	BEAF	
COc1ccc2c(c1)[C@H]1OCCN(C)[C@@H]1CC2	29389465	CFNKYTGVHRAGJS-ZIAGYGMSSA-N	233.311	2.013	0	1	BEAF	
CCC[C@@H]1COc2ccsc2C(N)=N1	58575552	JIIBOYBTIWHZFJ-SSDOTTSWSA-N	210.302	2.015	0	1	BEAF	
CCC[C@H]1Oc2ccc(F)cc2NC1=O	103221050	ZOZVYDOPTIDDPM-SNVBAGLBSA-N	209.220	2.325	0	1	BEAF	
CC[C@H](C)/N=c1\c(N)c(O)oc2ccccc12	104068655	PWZBUSGGTAUEEJ-NCCGYGPPSA-N	232.283	2.420	0	1	BEAF	
COc1nccc2nc([C@H](C(C)C)N(C)C)[nH]c12	587199164	XYRDMXRVFOSQKH-NSHDSACASA-N	248.330	2.225	0	1	BEAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1C(N)=O	587631838	WWEJPWHEZJIVTQ-UHFFFAOYSA-N	226.638	2.368	0	1	BEAF	
Cc1[nH]c2c(C(=O)O)cccc2c1CCN(C)C	587637689	GFAPHWXIYLGNIZ-UHFFFAOYSA-N	246.310	2.279	0	1	BEAF	
CSCCNC(=O)C=Cc1ccccc1	2356655263	CZPFYRXMRFHCLN-UHFFFAOYSA-N	221.325	2.179	0	1	BEAF	
CCCC(=O)[C@H]1CO[C@@]2(C)OC[C@H]1[C@H]2C	2356742132	VFZKLWDDCYFTST-FYLLDIAZSA-N	212.289	2.001	0	1	BEAF	
COc1ccc(O)cc1[C@@H](O)c1ccccc1	6411775	LPDCCORFMGTDFO-AWEZNQCLSA-N	230.263	2.483	0	1	BEAF	
CC(=O)OC(C)(C)[C@H]1C=C[C@](C)(O)CC1	14588818	WMXMTKFKYOOQOL-JQWIXIFHSA-N	212.289	2.045	0	1	BEAF	
C/C=C(\NC(=O)C1CCCCCC1)C(=O)O	26023321	HFNXJZJSMNTIME-SGAXSIHGSA-N	225.288	2.061	0	1	BEAF	
Cc1cc(-n2cncc2C)cc2ccc(=O)[nH]c12	27636734	ZTJJVZXLUAHNLZ-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
CN1CCC[C@H]1c1ccc2c(c1)OCO2	28106941	YIDSRQHYMDXMGU-JTQLQIEISA-N	205.257	2.182	0	1	BEAF	
CCCCCC[C@@H]([C@@H](C)O)n1cnc(CN)c1	28217862	YSOLMNPLEMKSDU-YPMHNXCESA-N	239.363	2.234	0	1	BEAF	
C[C@@]12N[C@](O)(Cc3ccccc31)c1ccccc12	100649271	QXTJCDWOZBLHNY-CVEARBPZSA-N	237.302	2.255	0	1	BEAF	
Cc1nnc2c(n1)C[C@@H](C(C)(C)C)CC2	169318565	JDNGIAAXTUTCHW-VIFPVBQESA-N	205.305	2.331	0	1	BEAF	
C[C@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](CCC2(O)O)C1(C)C	238737905	TUWWTQRJWLLWJE-KKJSVHSVSA-N	224.344	2.396	0	1	BEAF	
Cc1cc(Cl)cc2nc(C[C@@H](C)O)[nH]c12	586891647	ONNMPPXVLVIPDG-SSDOTTSWSA-N	224.691	2.448	0	1	BEAF	
CO[C@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587403806	RGWKSHIUORKVIY-JSGCOSHPSA-N	247.294	2.090	0	1	BEAF	
CO[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587403807	RGWKSHIUORKVIY-OCCSQVGLSA-N	247.294	2.090	0	1	BEAF	
CCC[C@@H](C)OCN1C=CN(C)C1=CN=O	1857539505	GERDNJLHHIGKOA-SNVBAGLBSA-N	225.292	2.433	0	1	BEAF	
CCOP(=O)(OCC)[C@H]1C[N@@]1C(C)C	1857622864	SBGCVMMWLIQWAK-UWVGGRQHSA-N	221.237	2.303	0	1	BEAF	
C[C@@H]1C2=CC(=O)O[C@@H]2[C@@H]2O[C@@H]3C[C@@H](C)[C@]2(C)[C@@]31C	2356532163	HEEYFYOVACYTBP-JJBAZKRCSA-N	248.322	2.308	0	1	BEAF	
CCCCOC(=O)c1c(C)cc(O)cc1O	13334475	LOBYWCBIQXKGTC-UHFFFAOYSA-N	224.256	2.363	0	1	BEAF	biogenic
COc1ccc2c(c1)c(CCN(C)C)cn2C	13584505	GMYGWDMDFAGPPB-UHFFFAOYSA-N	232.327	2.291	0	1	BEAF	
CCC(=O)C[C@@H]1CCC[C@H](C[C@@H](O)CC)N1	15042935	MYMINVIVJCUHFW-WOPDTQHZSA-N	227.348	2.027	0	1	BEAF	
Cc1cc(C)nc(N2C(=O)CS[C@@H]2C)c1	28713285	LAVYEQLHKOQYNC-SECBINFHSA-N	222.313	2.124	0	1	BEAF	
Cc1cccc2c1N1C(=S)N[C@@H](C)C[C@H]1N2	103201895	RVLOSHMABBXVTE-WPRPVWTQSA-N	233.340	2.220	0	1	BEAF	
Nc1nc(O)c2c(-c3ccc(F)cc3)c[nH]c2n1	299827570	LCGXEGDSISVVAR-UHFFFAOYSA-N	244.229	2.052	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(=N)[nH]cc2[nH]1	586911195	KWSIWIQFWNSCLC-LDYMZIIASA-N	246.314	2.043	0	1	BEAF	
C[C@H](O)C=C[C@@]1(C)C=CCC(C)(C)C1=O	2356390887	MGSBKWPNOWBJCU-GXFFZTMASA-N	208.301	2.485	0	1	BEAF	
CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12	289959	HLNBPVBEGPNMSK-UHFFFAOYSA-N	231.251	2.388	0	3	BEAF	
Nc1c2c(nc3c(CO)cccc13)CCCC2	28638355	LUWHOGXZYIVPJP-UHFFFAOYSA-N	228.295	2.188	0	1	BEAF	
CC1(C)N=C(c2ccccc2O)N([O])C1(C)C	101091000	CJYBGFASMDIFFF-UHFFFAOYSA-N	233.291	2.357	0	1	BEAF	
N[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]5[C@H]3C[C@H]2[C@@H]5[C@]41c1ccccc1	169340050	OPWWFTVBORMGFH-CONCBTLMSA-N	237.346	2.413	0	1	BEAF	
C[C@@H]1CC[C@@]2(C)C(=CCC[C@H]2O)C=C1CO	2356335013	RTZDELUQIBPNTR-HONMWMINSA-N	222.328	2.422	0	1	BEAF	
Cc1cccc(N(C)c2ncnc3n[nH]cc23)c1	21995	LXQIFTDEAAOWDR-UHFFFAOYSA-N	239.282	2.429	0	1	BEAF	
O=C1Cc2cc(C(=O)c3cccs3)ccc2O1	29398740	BTESMIKSXUGDHY-UHFFFAOYSA-N	244.271	2.441	0	1	BEAF	
CC(C)(C)C(=O)N1CCC[C@H](c2cnccn2)C1	72187584	ALILPSPIXGBMBG-NSHDSACASA-N	247.342	2.229	0	1	BEAF	
COC(=O)c1cc2occc2cc1C=O	238747465	NYZYGLCVCLCBFA-UHFFFAOYSA-N	204.181	2.032	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2ccc(C)nc2[nH]1	587786931	SVIHEPXAQHTGJM-MRVPVSSYSA-N	247.298	2.008	0	1	BEAF	
C[C@H](CCC(=O)O)Cc1nc2cccc(O)c2[nH]1	587962997	MJWNHMZNLDQJFC-MRVPVSSYSA-N	248.282	2.312	0	1	BEAF	
CCOC(=O)[C@@]1(C)CC[C@@]2(c3ccccc3)O[N@]21	1857536563	AVOITBHUDXJYIJ-ILXRZTDVSA-N	247.294	2.202	0	1	BEAF	
Cc1cc(C)c2[nH]ccc2c1Cc1nc[nH]n1	1911581937	PSSLODPMUXINSC-UHFFFAOYSA-N	226.283	2.494	0	1	BEAF	
C[S@](=O)C=Cc1cc(=O)c2ccccc2o1	2356335616	BKKJJPYCWUZIFF-INIZCTEOSA-N	234.276	2.142	0	1	BEAF	
C[C@@H]1Cc2n[nH]c(O)c2[C@H](C2CCCC2)O1	169342012	PZQSFAHPZSXQCS-HQJQHLMTSA-N	222.288	2.308	0	3	BEAF	
C[C@H](CN(C)C)OC(=O)c1cc2ccccc2[nH]1	1654527	BHWQOCDULQULII-SNVBAGLBSA-N	246.310	2.275	0	1	BEAF	
Cc1nn(C)c2nc3c(cc12)CCCC3	169325851	NNNDVZIYYAKTMD-UHFFFAOYSA-N	201.273	2.156	0	1	BEAF	
COC(=O)c1ccc(-c2ccco2)cn1	1772634781	WVNFVJDFLFNWLV-UHFFFAOYSA-N	203.197	2.128	0	1	BEAF	
O=C(O)c1ccc(-c2ccc3c(c2)COC3=O)o1	1857632105	NESDOBGEJPAMME-UHFFFAOYSA-N	244.202	2.315	0	1	BEAF	
Nc1cc2nc(N)c(-c3ccccc3)cc2cn1	13834856	IEGFEVXCKUNXSR-UHFFFAOYSA-N	236.278	2.461	0	1	BEAF	
OCc1csc(-c2ccc(CO)s2)c1	26381068	TVKGONBRXLKFQC-UHFFFAOYSA-N	226.322	2.461	0	1	BEAF	
O[C@@H]1c2ccccc2[C@@H]2N[C@H]1c1ccccc12	27888595	IMCJXWYFNKLZSJ-QLFBSQMISA-N	223.275	2.467	0	1	BEAF	
CC(=O)c1ccc2nc([C@H](N)[C@H](C)F)[nH]c2c1	587125093	QWAMWXONTSRFGM-UPONEAKYSA-N	235.262	2.123	0	1	BEAF	
N[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1	587211605	UPWRCNWQWDXYAT-SNVBAGLBSA-N	224.307	2.149	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(C)(C)O)O2	587405291	VLAUUJVUPYUGII-AWEZNQCLSA-N	249.310	2.072	0	1	BEAF	
Cc1cc2c(cc1F)[C@@H](c1c[nH]nc1C)NCC2	962142959	HKRKGOPOLCZRBT-AWEZNQCLSA-N	245.301	2.401	0	1	BEAF	
Fc1cc2c(cc1F)CC(C[C@@H]1CN=CN1)C2	13862121	AFODDVAUCQPPQC-LLVKDONJSA-N	236.265	2.070	0	1	BEAF	
c1nc2cnc(NC3CCCCC3)nc2[nH]1	29134974	KPRDQXYAVDJJOC-UHFFFAOYSA-N	217.276	2.098	0	1	BEAF	
CNC(=O)c1cc2c3ccccc3nc-2c[nH]1	100667244	LTODWURWNDCSOY-UHFFFAOYSA-N	225.251	2.027	0	1	BEAF	
C=C/C=C\[C@@H]1OC[C@H](/C=C\C=C\C)[C@H]1O	238789433	DTLKTHCXEMHTIQ-RSRIYKQASA-N	206.285	2.237	0	1	BEAF	
Cc1cncc2nc([C@](C)(O)C(C)C)[nH]c12	586891171	TUWWJTPQGISOLZ-GFCCVEGCSA-N	219.288	2.130	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2ccccc2[nH]1	586891763	VLCSKCRUILVKJH-LBPRGKRZSA-N	204.273	2.426	0	1	BEAF	
Oc1cccc2nc(C3CC4(COC4)C3)[nH]c12	586915567	NXWFDZFMAAMAFC-UHFFFAOYSA-N	230.267	2.163	0	1	BEAF	
CCOCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587400126	NXMYWAZIXKSTTH-JTQLQIEISA-N	249.310	2.338	0	1	BEAF	
Oc1nc(O)c2ccc(C3=CCCCC3)nc2n1	587560902	BIXMPNAOBABWSS-UHFFFAOYSA-N	243.266	2.393	0	1	BEAF	
O=C1CCC=C(NNc2ccc(F)cc2)C1	957654209	HUNHBBYANAMTDN-UHFFFAOYSA-N	220.247	2.379	0	1	BEAF	
Cc1ccccc1-n1c(O)cc(O)nc1=S	563616	WSOHRIHPADODBE-UHFFFAOYSA-N	234.280	2.321	0	3	BEAF	
CC1=C(C)C[C@@]2(CCCCC2=O)[S@](=O)C1	4613292	HMFUWQKBVRLNAZ-DOMZBBRYSA-N	226.341	2.357	0	1	BEAF	
Nc1ccc2c(c1)Oc1ncccc1C(=O)N2	5933782	LXTWWFKWPYKGDZ-UHFFFAOYSA-N	227.223	2.022	0	1	BEAF	
Cc1cc(C)c2c(=O)c(N=O)c(O)[nH]c2c1	13757448	GTUCKKXMLWAYQF-UHFFFAOYSA-N	218.212	2.248	0	1	BEAF	
C[C@H]1Cc2c(nc3ccccc3c2N)[C@@]1(C)O	13766031	LEKKTQIRJGFRFP-RTHLEPHNSA-N	228.295	2.217	0	1	BEAF	
Cc1nc2c(o1)C[C@@H]1C=CC=CC1=C[C@H]2O	27552303	ASJADAHIFLSWLG-WDEREUQCSA-N	215.252	2.241	0	1	BEAF	
CC(/C=C/C(=O)O)=C\c1ccc2c(c1)OCO2	34081541	PFLXFEQFSIDHSF-WVNGBEFXSA-N	232.235	2.459	0	1	BEAF	
COC(=O)c1cc2c3cc(O)ccc3nc-2c[nH]1	100705565	CPNOSKYANCQNLI-UHFFFAOYSA-N	242.234	2.160	0	1	BEAF	
Cc1ccc(C(=O)OC2CCN(C)CC2)s1	169330749	XHFFZBIZDIQUPE-UHFFFAOYSA-N	239.340	2.308	0	1	BEAF	
CC[C@H](C)c1cc(OC(=O)N(C)C)no1	299869155	UBEFCLRADBKPQP-ZETCQYMHSA-N	212.249	2.249	0	1	BEAF	
N=c1[nH]ccc2nc(C3(F)CCCCC3)[nH]c12	587132717	TUSOTKROKBCRRW-UHFFFAOYSA-N	234.278	2.499	0	1	BEAF	
NC1CCC(c2nc3cc(F)cnc3[nH]2)CC1	587257062	YLABSEMWHSPUSA-UHFFFAOYSA-N	234.278	2.082	0	1	BEAF	
COc1cc2c(cc1OC)/C(=C\Cl)NCC2	957584881	MKRCRGPQIKUPOP-JXMROGBWSA-N	239.702	2.387	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@]21CCC[C@@H]1O	2356780463	WYYLBHHFDCHFAL-VSEIDBEKSA-N	224.344	2.335	0	1	BEAF	
c1cc2cc3c(cc2cn1)[C@@H]1CNC[C@H]3C1	28528457	BLDJOJAEPAFBIC-NEPJUHHUSA-N	210.280	2.409	0	1	BEAF	
C[C@@H](O)/C=C/[C@H]1[C@H](C)C[C@H](O)CC1(C)C	60290087	WIYDYJDQKNCJRC-RNKUOQLFSA-N	212.333	2.357	0	1	BEAF	biogenic,in-vitro
CC1(C)CC(/C=C/c2ccccc2)=[N+]([O-])[C@@H]1O	96901406	MBXPTBYNGYQGCN-MMQHEFTJSA-N	231.295	2.399	0	1	BEAF	
COc1cncc2nc(C3CCC3)[nH]c12	586883526	DVPYHGZUXYOSFA-UHFFFAOYSA-N	203.245	2.234	0	1	BEAF	
Cc1ccc2nc(CC3OCCO3)[nH]c2c1C	586909506	ZRCUETKQGKLJGX-UHFFFAOYSA-N	232.283	2.095	0	1	BEAF	
Cc1nccc2[nH]c(-c3csc(O)n3)nc12	587016593	CMYFUOLWWXWHKX-UHFFFAOYSA-N	232.268	2.095	0	1	BEAF	
Cc1ccc(C)c2c1NC(=O)[C@@]21C[C@@H](C)C(=O)O1	653901691	COGKBVWBMZEMEA-YMTOWFKASA-N	245.278	2.034	0	1	BEAF	
CO[P@](C)(=O)[C@@H](N)Cc1ccccc1	6403273	UCMWVGJCHNCJTL-YGRLFVJLSA-N	213.217	2.068	0	1	BEAF	
COC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]2CC[C@H]1N2C	13555443	ODWJKBSYGHJPOP-REWJHTLYSA-N	245.322	2.036	0	1	BEAF	
CN(N)c1nnc(-c2ccccc2Cl)s1	26381932	SQYFWRIXOYEHDH-UHFFFAOYSA-N	240.719	2.168	0	1	BEAF	
CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1	95564766	JYHOJSHACNBFKD-JKOKRWQUSA-N	232.327	2.336	0	1	BEAF	
CC(C)=C[C@@H]1C[C@@](C)(O)c2cc(O)c(=O)ccc21	13385433	RVSUBOUBGSVZRG-MEBBXXQBSA-N	246.306	2.413	0	1	BEAF	biogenic
Cc1ccc2c(c1)C=C(C[C@@H]1CN=C(N)O1)CC2	13862080	BXHCOGBRUYEEON-CQSZACIVSA-N	242.322	2.428	0	1	BEAF	
O=C(c1ccsc1)n1nnc2ccccc21	15780130	AQQHHFYENPFVKA-UHFFFAOYSA-N	229.264	2.181	0	1	BEAF	
CCCN1CCO[C@H](c2cccc(C(=O)O)c2)C1	28957361	FTCVLMWLIHKEKE-ZDUSSCGKSA-N	249.310	2.168	0	1	BEAF	
C[C@@H]1OCOC[C@@H]1[C@@H](c1ccccc1)N(C)C	39215620	CQWTUNAZBLBSGV-FPMFFAJLSA-N	235.327	2.298	0	1	BEAF	
O=C1NCCc2sc(-c3ccncc3)cc21	84634681	PMWUFVINBCBWQC-UHFFFAOYSA-N	230.292	2.096	0	1	BEAF	
C[C@H](c1ccc(C=O)cc1)[C@H]1CC[C@@H]2CN21	85547936	WTVWMMVBYKZTNM-GCBUYMIXSA-N	215.296	2.449	0	1	BEAF	biogenic,in-vitro
C/C=C1\[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@H](C)C2	100650671	PWWSISOORXDCMX-UELZCUPQSA-N	244.338	2.490	0	1	BEAF	
Cc1cccc2nc(/C=C3\NC(=O)CS3)[nH]c12	103234143	XXVGDPZSBAARQA-VZUCSPMQSA-N	245.307	2.033	0	1	BEAF	
CN1CCC[C@H]2Cc3ccc(O)cc3[C@H]21	299823115	DIDKRKZDPMOUPT-GWCFXTLKSA-N	203.285	2.331	0	1	BEAF	
CCOCCOCc1nc2cccc(C)c2[nH]1	587778248	IUDGIORPBPNOSS-UHFFFAOYSA-N	234.299	2.424	0	1	BEAF	
C/C(=C\c1cc(-c2cccnc2)co1)C(N)=O	653721522	XDKHQQRDYFPDPW-WEVVVXLNSA-N	228.251	2.230	0	1	BEAF	
CCCN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1	653854559	SLXIGTACOFFTMI-LLVKDONJSA-N	245.326	2.008	0	1	BEAF	
O=c1cc(/C=C/c2ccccc2)[nH]cc1O	1772574861	BICOFLUKSOIOMY-VOTSOKGWSA-N	213.236	2.251	0	1	BEAF	
CC=Cc1cc2c(c(=O)o1)C(=O)[C@H](CC)O2	2356482270	KDOLXLYJRKWVST-QMMMGPOBSA-N	220.224	2.027	0	1	BEAF	
CC1=CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@H]1C[C@@]2(C)O	2356589229	VDBDDFZMVUCSGG-IKVITTDRSA-N	248.322	2.356	0	1	BEAF	
CO[C]1C=CC(=C2NC=CC=C2O)C=C1	2356818561	CUKNGWWGFLCEQL-UHFFFAOYSA-N	202.233	2.104	0	1	BEAF	
COc1c(C=O)c(O)cc2c1COC(C)=C2	2356866704	VOLFZRRAMSPGCY-UHFFFAOYSA-N	220.224	2.104	0	1	BEAF	
O[C@@H]1C(Br)=Cc2ccccc21	36381085	SLDHWWFVQAOQND-VIFPVBQESA-N	211.058	2.469	0	1	BEAF	
CN(C)[C@H]1CCc2[nH]c3c(O)cccc3c2C1	39214092	LAZJAGJUGMYYKG-VIFPVBQESA-N	230.311	2.292	0	1	BEAF	
COC(=O)C1=C(C)O[P@](=O)(OC)CCC1	45349725	GYEHUGPUFOMJON-OAHLLOKOSA-N	234.188	2.083	0	1	BEAF	
O=c1[cH-]sc(-c2nc3ccc(O)cc3s2)n1	100082098	STZAIUOSQGEONE-UHFFFAOYSA-N	249.296	2.205	0	1	BEAF	in-vitro
CSc1ccc(OC(=O)N(C)C)cc1	103183532	QUFQYHIBCGMJCU-UHFFFAOYSA-N	211.286	2.469	0	1	BEAF	
Cc1ccc2nc(Cc3cccnc3N)[nH]c2c1	587254770	YXOXTWGCBVOUOF-UHFFFAOYSA-N	238.294	2.439	0	1	BEAF	
CC[C@H](C)Cc1nc2nc(O)nc(O)c2cc1C	587561864	VRFICBTXUZOVBE-ZETCQYMHSA-N	247.298	2.333	0	1	BEAF	
CCCC[C@@]1(c2ccccc2C)NC(=O)NC1=O	13761049	XZXAVYBYAYLCTE-AWEZNQCLSA-N	246.310	2.220	0	1	BEAF	
O=C1C[C@](O)(CCC2CCCCC2)CO1	39149641	RVENPNREPAUWCG-GFCCVEGCSA-N	212.289	2.025	0	1	BEAF	
O=c1[nH]nc(Cc2cccs2)c2c1CCCC2	167534603	ZMUNZDYZMNUDSU-UHFFFAOYSA-N	246.335	2.301	0	1	BEAF	
CC1=NN(c2ccc([N+](=O)[O-])cc2)CC1	216917064	WPTLULIQVZKXSA-UHFFFAOYSA-N	205.217	2.181	0	1	BEAF	biogenic
C[C@@H]1C[C@H]2O[C@@H]3[C@@H]4OC(=O)C=C4[C@@H](C)[C@@]2(C)[C@@]31C	238773728	HEEYFYOVACYTBP-KKPSUEOTSA-N	248.322	2.308	0	1	BEAF	
N=c1[nH]ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	587092328	DHUPAVVRDZSEOK-WHFBIAKZSA-N	242.204	2.036	0	1	BEAF	
c1ccc(C2=NCC3=C(CSCC3)N2)cc1	1772604112	GMXSNWFSVPWHMA-UHFFFAOYSA-N	230.336	2.427	0	1	BEAF	
C=C1NC(=O)C(C)=C1c1ccc(F)cc1	1857550574	WTCUHQFIALWVKZ-UHFFFAOYSA-N	203.216	2.243	0	1	BEAF	
Cc1ccc(C(C)C)cc1OC(=O)[C@@H](C)N	1857557635	MMSRTHVEPPLFFR-SNVBAGLBSA-N	221.300	2.371	0	1	BEAF	
O=[S@]1c2ccccc2[C@H](O)N1c1ccccc1	4668717	NKAXOLGXBLOXHT-SUMWQHHRSA-N	245.303	2.220	0	1	BEAF	
COc1ccc2c(c1)[C@@H]1OCCN(C)[C@@H]1CC2	29389462	CFNKYTGVHRAGJS-KGLIPLIRSA-N	233.311	2.013	0	1	BEAF	
CC(C)c1ncn2c(Nc3cc[nH]n3)nccc12	29414622	IGBQHZIZZVUHAT-UHFFFAOYSA-N	242.286	2.319	0	1	BEAF	
NC(=O)Nc1cc(CCc2ccccc2)ccn1	141260556	IUJDPFDOZKFDED-UHFFFAOYSA-N	241.294	2.357	0	1	BEAF	
COc1cccc2nc([C@](C)(O)C(C)C)[nH]c12	586889332	MNRXUFZDZMVSTP-CYBMUJFWSA-N	234.299	2.435	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cc3c(cc2[nH]1)OCO3	586893488	ZLHILEGVHGVPDC-ZDUSSCGKSA-N	248.282	2.155	0	1	BEAF	
C[C@H](c1nc2cccnc2[nH]1)n1cc(Cl)cn1	587082064	JJLNCWRUUKQGNZ-SSDOTTSWSA-N	247.689	2.417	0	1	BEAF	
Cc1ccc2nc(Cc3ccc(=N)[nH]c3)[nH]c2c1	587254857	RLLURYDZIXFMAM-UHFFFAOYSA-N	238.294	2.270	0	1	BEAF	
CC[C@H](C)Cc1ccc([C@@H](C)O)oc1=O	2356791021	GHRCWDFWEDKXPY-DTWKUNHWSA-N	210.273	2.282	0	1	BEAF	
CCCCCC[C@@H]([C@@H](C)O)n1nccn1	12405532	SZPCWFFLUKBHMF-MNOVXSKESA-N	211.309	2.170	0	1	BEAF	
CCCC(=O)N1CCC(c2ccccc2N)=N1	13584754	XKBMTDGBYSAALZ-UHFFFAOYSA-N	231.299	2.005	0	1	BEAF	
CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@@H](O)C1	14587653	JUFKQNCQDFHWFD-PVTPVBHGSA-N	210.317	2.421	0	1	BEAF	
NCCNc1nccc2c1[nH]c1ccccc12	64446514	HNQKUWFHUICLCM-UHFFFAOYSA-N	226.283	2.087	0	1	BEAF	
Cc1ncccc1-c1ccc(C(N)=O)cc1	221300591	KMBWHNHMOGVHOG-UHFFFAOYSA-N	212.252	2.156	0	1	BEAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1N=O	587650588	OHYSVGAKPRTOLS-UHFFFAOYSA-N	238.268	2.278	0	1	BEAF	
Cn1cc(-c2ncco2)c2ccccc2c1=O	1857755793	VYVPGIUGYNRIJA-UHFFFAOYSA-N	226.235	2.194	0	1	BEAF	
C[C@@H]1O[C@H]2O[C@H]1CCc1cccc(O)c12	2356443536	ORAZICTVJWVQCF-JWYUURKGSA-N	206.241	2.141	0	1	BEAF	
CCOC(=O)/C=C/[C@H]1Cc2ccccc2CO1	36387725	MFKPYMHBHGJGTC-GWJCSSMESA-N	232.279	2.247	0	3	BEAF	
CO[C@H]1CCCN1C(=O)/C=C/c1ccccc1	35086361	UJHOJFYNJYVNOZ-HBWSCVEGSA-N	231.295	2.295	0	1	BEAF	
Cc1ccc(C[N+]2=CN3CCCC[C@H]3C2)cc1	72121457	BNFMWPCYVHWJOA-HNNXBMFYSA-N	229.347	2.404	0	1	BEAF	
BrC1=C[C@@H](c2ccccc2)ON1	231232401	SIEKBFFFBICNCI-QMMMGPOBSA-N	226.073	2.499	0	1	BEAF	
O=C1COc2cc3[nH]c(C4CCC4)nc3cc2N1	586883325	BIEZPMAVYJHNQC-UHFFFAOYSA-N	243.266	2.161	0	1	BEAF	
Cc1ccc(C)c2[nH]c(CC3OCCO3)nc12	586907533	HAVBWCPSHZYWKZ-UHFFFAOYSA-N	232.283	2.095	0	1	BEAF	
C[C@H](CCC(=O)O)Cc1nc2cnccc2[nH]1	587962207	BBOIGVKFJUWEHX-MRVPVSSYSA-N	233.271	2.001	0	1	BEAF	
CC[C@@H](O)C=C(C)c1cc(OC)c(C)c(=O)o1	2356535025	MPDDBIZPSZZTPG-SNVBAGLBSA-N	238.283	2.131	0	1	BEAF	
OCc1ccc2c(c1O)C=CC(=CCl)CO2	2356720561	CUDHJKWZWLRYEY-UHFFFAOYSA-N	238.670	2.413	0	1	BEAF	
O=C1N[C@H]([C@H]2C[C@H]3C=C[C@@H]2C3)Nc2ccccc21	410173	QCOTXMWPMGAYKY-HEQLZXTPSA-N	240.306	2.380	0	1	BEAF	
CCc1nnc(O)n2c([C@H](C)CC)nc(C)c12	29414281	FKPFFPHUCPOHIJ-SSDOTTSWSA-N	234.303	2.214	0	1	BEAF	
FC(F)(F)[C@@H]1C[C@@H]2SC=C[C@H]2CN1	40614099	GREAODPVGMEGMN-ACZMJKKPSA-N	209.236	2.156	0	1	BEAF	
CCOCc1cccc(COCC)c1CN	103267486	WRQFVIVPZHYFDR-UHFFFAOYSA-N	223.316	2.218	0	1	BEAF	
Cc1cc2[nH]c([C@@H]3CCOC3)nc2c(C)n1	586912099	QPYZCXPYRAQFSB-SECBINFHSA-N	217.272	2.079	0	1	BEAF	
CC[C@@H](C)c1nc2ccc(-n3cnnn3)cc2[nH]1	587956002	NFTCLMJBUGOGMG-MRVPVSSYSA-N	242.286	2.052	0	1	BEAF	
Cc1ccccc1C(=O)c1cccn1CC(=O)O	4104034	JVSHVQJBUZHUDZ-UHFFFAOYSA-N	243.262	2.112	0	3	BEAF	
CC1(C)OCCN2C(=O)O[C@@]3(C)CC[C@@H]1[C@@]23C	92729	ZWWCSLNKKSSOED-TVYUQYBPSA-N	239.315	2.175	0	1	BEAF	
COc1ccc(C=O)c(NC(=O)C(C)C)c1	1613300	UXKKYDFDHXDCIY-UHFFFAOYSA-N	221.256	2.102	0	1	BEAF	
CCN1CCO[C@H]2c3c(O)cccc3CC[C@H]21	29390471	LWCSNNBPUXPPTN-BXUZGUMPSA-N	233.311	2.100	0	1	BEAF	
Cc1cnccc1Cn1ccnc1[C@@H]1CCOC1	71575724	TWTBHONUHCBVID-CYBMUJFWSA-N	243.310	2.139	0	1	BEAF	
COC(=O)Cc1ccnc(-c2cc(C)ccn2)c1	196587714	JUTBDVYRBLRCKA-UHFFFAOYSA-N	242.278	2.168	0	1	BEAF	
COc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cc1F	586917905	YFGHAGLSEYOLHI-XUOSJQGZSA-N	222.219	2.170	0	1	BEAF	
N=c1cc2nc(C3(F)CCCCC3)[nH]c2c[nH]1	587132301	PRPNZNZSQFNUCA-UHFFFAOYSA-N	234.278	2.499	0	1	BEAF	
O=C(O)/C(O)=C/c1ccc2ccccc2n1	1857598304	PQZOUJKJYOMYQY-XFFZJAGNSA-N	215.208	2.218	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)O[C@H]1[C@H](O)C(C)(C)O2	2356670535	RMSQWELHAFWDQP-DCQANWLSSA-N	228.332	2.324	0	1	BEAF	
FC(F)(F)c1nnnn1C=Cc1ccccc1	2356810114	AWONGQKHXSHVFV-UHFFFAOYSA-N	240.188	2.320	0	1	BEAF	
Cc1cc(C)c2c(c1)C(N)=C1CCN(C)[C]1N2	2356840890	DFTSZPWVPWOARD-UHFFFAOYSA-N	228.319	2.224	0	1	BEAF	
COC(=O)c1ccc([C@H]2CC=CC(=O)O2)cc1	13829264	JCOVSWUEKHNWON-LLVKDONJSA-N	232.235	2.017	0	3	BEAF	
C[C@@H](c1ccc(-c2ccccn2)o1)N(O)C(N)=O	10350	ZZYYAJQBEKNROQ-QMMMGPOBSA-N	247.254	2.173	0	1	BEAF	
COc1c(O)c(C)cc2ccc(O)c(C=O)c12	22501	KCZYFSGCRGWJHZ-UHFFFAOYSA-N	232.235	2.381	0	1	BEAF	biogenic,in-vitro
CCC(=O)C[C@@H]1C=CC[C@@H](C[C@H](O)CC)N1C	15042953	FNTXRZLYYAHMAR-SGMGOOAPSA-N	239.359	2.146	0	1	BEAF	
c1ccc2c(c1)CC[C@@H]1N=C3SCCN3[C@H]21	28768373	VCUHMAHSHXOKPT-NWDGAFQWSA-N	230.336	2.461	0	1	BEAF	
BrC1=CC=C2NC=CC3=CC=N[C@@H]1[C@H]32	31829646	BRKQTXFMIRVPGN-MNOVXSKESA-N	249.111	2.275	0	1	BEAF	
O=C1NC(=O)/C(=C/c2ccc3[nH]ccc3c2)S1	35029760	HMJGKIIGEUACRU-POHAHGRESA-N	244.275	2.492	0	1	BEAF	
COCCCc1cnc2nc3ccccc3n2c1	40875553	ZUOIFKVQFLIHDC-UHFFFAOYSA-N	241.294	2.462	0	1	BEAF	
Cc1ccccc1-c1nnc2ncccn12	82060570	NUXWUZBPJULYTF-UHFFFAOYSA-N	210.240	2.100	0	1	BEAF	
O=C(N[C@H]1CCc2ccccc21)c1ccc[nH]1	82277567	DUIXTVPYGULMAQ-LBPRGKRZSA-N	226.279	2.432	0	1	BEAF	
Fc1ccc2c(c1F)C[C@@H]1CNC[C@@H]2C1	100427368	HYDLTSOVXCUHPA-SFYZADRCSA-N	209.239	2.214	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(C)O2	103222974	VYKFQTOOPHUOES-IJLUTSLNSA-N	212.289	2.286	0	1	BEAF	
CCC[C@H]1C[C@H](O)c2ccc(O)cc2O1	299834315	LEJSWGDPLZQSNK-ONGXEEELSA-N	208.257	2.377	0	1	BEAF	
Cc1cc(=O)c(O)c(Cc2ccccc2)o1	1857648627	WHMFIBVHCINQSQ-UHFFFAOYSA-N	216.236	2.245	0	1	BEAF	
COC1=NC2=C(C)C=C[CH]N2C=C(O)CC1	2356873994	QQUVISXMZSNJME-UHFFFAOYSA-N	219.264	2.490	0	1	BEAF	
CC1=[N+]([O-])C2(CCCC2)[N+]([O-])=C1c1ccccc1	19331173	MAHQFZCTVDFVNK-UHFFFAOYSA-N	244.294	2.241	0	1	BEAF	
CCCc1nc(C)c2c(C(C)C)nnc(O)n12	29465591	JPKILFPEKWLQTF-UHFFFAOYSA-N	234.303	2.214	0	1	BEAF	
Cc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2	73164031	AHIPDOPILOPNHM-SMDDNHRTSA-N	233.311	2.229	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@@H]1NCCC[C@H]1C2	299829326	JFXHPCAKMLEPSV-ISVAXAHUSA-N	217.268	2.012	0	1	BEAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(=N)[nH]cc2[nH]1	586885988	ATSISOLFGZWWLQ-JMCQJSRRSA-N	216.288	2.274	0	1	BEAF	
C[C@H](F)[C@H](N)c1nc2ccc(F)cc2[nH]1	587124866	PLMPZPHJULREOM-CDUCUWFYSA-N	211.215	2.060	0	1	BEAF	
FC1(c2nc3cnncc3[nH]2)CCCCC1	587131612	ABCZXQFFGFFDNL-UHFFFAOYSA-N	220.251	2.482	0	1	BEAF	
CC1(C)CCCc2cc3c(O)nc(O)nc3nc21	587562169	QOKQOWZPCRBBFT-UHFFFAOYSA-N	245.282	2.050	0	1	BEAF	
N[C@@H](N=O)c1ccc([C@@H](N)N=O)c2ccccc12	957756784	PGSUSIGHXDETAS-RYUDHWBXSA-N	244.254	2.287	0	1	BEAF	
C[C@H](/C=C\Oc1ccc(/C=C/CO)cc1)CO	1772609676	ZSDFKIJFWSHGLE-ZKZOPAIGSA-N	234.295	2.213	0	1	BEAF	
CCCCC[C@H](O)C[C@H]1CCC(=O)O1	13461004	GNPDQWWIALTIDQ-VHSXEESVSA-N	200.278	2.023	0	1	BEAF	
CN(C)CCCOc1cc(-c2ccoc2)[nH]n1	13861429	FCXVQRRWLWMAFP-UHFFFAOYSA-N	235.287	2.000	0	1	BEAF	
CC(C)[C@@H]1C(=O)C[C@]2(C)[C@H]3C(CO)=CC[C@@H]2[C@@H]13	40829414	HMEPWRJNLAEXQI-IKSZGEOFSA-N	234.339	2.422	0	1	BEAF	
CN(C)c1cc(N)c2c3ccccc3n(C)c2n1	42921068	FPMJJEQPQMRTLP-UHFFFAOYSA-N	240.310	2.375	0	1	BEAF	
OC[C@H](OCCc1ccc(O)cc1)c1ccco1	147561207	PUFLCQMPJAHYJQ-AWEZNQCLSA-N	248.278	2.278	0	1	BEAF	
C[C@H](Cc1nc2ccccc2[nH]1)N(C)C	587189793	DXIKRVHGBYQHLU-SECBINFHSA-N	203.289	2.056	0	1	BEAF	
Cc1cc(F)c2[nH]c(-c3c[nH]ccc3=N)nc2c1	587248756	DAUGWLFOMQWCCZ-UHFFFAOYSA-N	242.257	2.485	0	1	BEAF	
CC[C@H](C)c1cnc2nc(N)nc(N)c2c1C	5115079	HKBUPBPYXKXWBQ-LURJTMIESA-N	231.303	2.011	0	1	BEAF	
Cc1cc(C2=CC[C@@H]3CC[C@@H]2N3C)on1	100813891	TUBSNCPTBCMIIM-KOLCDFICSA-N	204.273	2.233	0	1	BEAF	
Cc1ccccc1-n1cnc2ccc(O)nc21	118268844	BUHBPCIQWHMHPK-UHFFFAOYSA-N	225.251	2.435	0	1	BEAF	
CC1(C)C[C@H]2C=C3COC(=O)[C@]34C[C@]4(C)[C@@]2(O)C1	238775143	MTTMHAIBCSMLNE-JUTUQKRISA-N	248.322	2.047	0	1	BEAF	
CC1(C)OC(=O)C[C@H]1c1nc2ccccc2[nH]1	586910773	QAFKBXXYARURTM-QMMMGPOBSA-N	230.267	2.372	0	1	BEAF	
CCC=CC=CC=CC[C@H](O)[C@H](C)NC	2356423869	FBZBBGIIXCYNND-STQMWFEESA-N	209.333	2.424	0	1	BEAF	
COC=Cc1cc2ccc(=O)oc2cc1OC	2356684538	UBVZPPSBGZICHG-UHFFFAOYSA-N	232.235	2.419	0	1	BEAF	
C[C@@]1(/C=C/c2cccc(O)c2)C=CC(=O)O1	96921246	CKBFLXSLHFGVTF-VUDGCMKMSA-N	216.236	2.277	0	1	BEAF	
CCC1=Nc2c(C)nn(C)c2C2=N[C@@H](CC)CN12	100920710	BYOKDIUFNSDMCE-VIFPVBQESA-N	245.330	2.023	0	1	BEAF	
C[C@@H](Cc1nc2cccc(F)c2[nH]1)N(C)C	587192316	TXGVXLIWHQSDEI-QMMMGPOBSA-N	221.279	2.195	0	1	BEAF	
COC(=O)[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587214243	PSPOTYHEAVZISD-SNVBAGLBSA-N	239.274	2.146	0	1	BEAF	
Cc1nc2cccc3c2c(c1CC(=O)O)CC3	587215477	OWXLEFHNBBDTAQ-UHFFFAOYSA-N	227.263	2.269	0	1	BEAF	
Cc1[nH]c2c(C(=O)O)cccc2c1N(C)C	587637752	HKAPEJCXSDYJGY-UHFFFAOYSA-N	218.256	2.241	0	1	BEAF	
C[C@@H]1C[C@H]1[C@]1(C)NCCc2c(C(=O)O)cccc21	963128446	AGJNYGRLDVYKHG-XXLQHYSLSA-N	245.322	2.402	0	1	BEAF	
CC1(C)[C@H]2C[C@]3(C)OC(=O)CS[C@@H]3C[C@H]21	16030542	YOBUCQAMBRSDSP-SREGZZRCSA-N	226.341	2.470	0	1	BEAF	
C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](C)C1=O	38145872	IKJRVRCIDNWYPZ-CXBYFFTPSA-N	210.298	2.356	0	1	BEAF	
Clc1ccnc2[nH]c(C3=COCC3)nc12	586912537	GERQWSDUMDVDJL-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
CC1=C[C@H]2OC(=O)C(C)=C2C2(O)CC(=CCC1)C2	2356520524	PEHRLDLQSHWEFO-KEKZHRQWSA-N	246.306	2.420	0	1	BEAF	
C=CC=CC[C@@H](O)C=CC=CC[C@H](C)O	2356661024	QPSDEVHCBILQEK-QWHCGFSZSA-N	208.301	2.363	0	1	BEAF	
CC1(C)C[C@H]2[C@@H](C1)[C@@H]1O[C@@H]3C[C@@]2(C)C[C@@]1(O)O3	338267	BCWYOPRNTGAGNE-XTSMFHSOSA-N	238.327	2.283	0	1	BEAF	biogenic
CCc1nc(C)c2ccnc(Nc3cc[nH]n3)n12	29410046	JTDJGHIGIYEALQ-UHFFFAOYSA-N	242.286	2.067	0	1	BEAF	
Nc1ncc(-c2ccc(F)c(Cl)c2)c(N)n1	45301197	WEATWAYLODOBGH-UHFFFAOYSA-N	238.653	2.101	0	1	BEAF	
CC(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	69488625	GMOFXGCBFWMBIL-UHFFFAOYSA-N	246.266	2.132	0	1	BEAF	endogenous,in-vitro
O[C@H]1c2ccccc2O[C@@H](c2ccccc2)[C@@H]1O	85510959	XIMADJWJJOMVID-ZNMIVQPWSA-N	242.274	2.215	0	1	BEAF	biogenic,in-vitro
CCc1ccc2nc(C[C@H](C)O)[nH]c2c1	586888049	AXCOACULHUGLIS-QMMMGPOBSA-N	204.273	2.049	0	1	BEAF	
C[C@H]1CCc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587561859	MPFSKDZDVZVTMC-NKWVEPMBSA-N	245.282	2.122	0	1	BEAF	
O=C1OCC/C1=C\c1ccc2c(c1)CCCO2	653726443	JZCVQLIASALOPP-FMIVXFBMSA-N	230.263	2.342	0	1	BEAF	
CCC[C@]1(CO)NCCc2ccc(F)c(C)c21	962093588	QCOFWPHSCLLGHM-CQSZACIVSA-N	237.318	2.268	0	1	BEAF	
CN(C)Cc1ccc(-c2cnc(O)c(N)c2)cc1	1857764903	JGAZGCRIIOXDNT-UHFFFAOYSA-N	243.310	2.098	0	1	BEAF	
COCC=Cc1ccc2c(c1)C[C@H](O)C(C)(C)O2	2356615114	VMLZITRLQHOQKZ-AWEZNQCLSA-N	248.322	2.421	0	1	BEAF	
CCOC(=O)C=CC=CCCC[C@@H](C)O	2356616944	LTHMZLZFQXPZHS-LLVKDONJSA-N	212.289	2.213	0	1	BEAF	
CC(C)[C@]1(O)c2ccc(O)cc2[C@H](C)C[C@@H]1O	2356801404	QOORYKOAWRSQGV-IIMNLJJBSA-N	236.311	2.104	0	1	BEAF	
CC(C)(C)CN1C(N)=NC[C@@H]1Cc1ccccc1	12727012	VVYXAONPDPSXQE-ZDUSSCGKSA-N	245.370	2.274	0	3	BEAF	
CC[C@H](C)C(=O)[C@H](C)c1cc(O)c(C)c(=O)o1	13373409	VVRGKRUUYORUTO-IONNQARKSA-N	238.283	2.373	0	1	BEAF	biogenic
COc1c2c(cc3occc13)[C@H](O)[C@@H](C)OC2=O	13408251	FDLXWTAXBWPMFB-KSBSHMNSSA-N	248.234	2.034	0	1	BEAF	endogenous,in-man
O=C1c2cccc(O)c2C[C@H]1Cc1ccncc1	13736300	BACTUNZVDVACML-LLVKDONJSA-N	239.274	2.385	0	1	BEAF	
CN1CCC=C(c2nc(C(C)(C)C)no2)C1	13820165	SDKUJZYBNNRZJT-UHFFFAOYSA-N	221.304	2.086	0	1	BEAF	
O=C1CCCc2nc3c(ccn4ccnc34)cc21	40865802	GWUZRNJCFLZKEK-UHFFFAOYSA-N	237.262	2.402	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2cc[nH]c(=N)c2[nH]1	586893418	XNJAUOBSJJNUGE-MADCSZMMSA-N	216.288	2.274	0	1	BEAF	
Clc1cccnc1-c1nc2cnncc2[nH]1	587065438	QNKVPIZMFDEPQR-UHFFFAOYSA-N	231.646	2.068	0	1	BEAF	
CC1=C(C)[C@H]2CCC3=CC(=O)O[C@@]3(O)[C@@H](C1)C2	2356799328	UIJYBDYVXFGSKS-VHRBIJSZSA-N	234.295	2.315	0	1	BEAF	
c1ccc(SC23C4C5C6C4C2C6C53)nc1	1631976	FDNWKPVMRWJKOL-UHFFFAOYSA-N	213.305	2.294	0	1	BEAF	
CCn1ccnc1[C@@H]1COc2ccccc2O1	13805921	BLZOWUNQHKBMTA-LBPRGKRZSA-N	230.267	2.416	0	1	BEAF	
CN[C@]12C[C@@H](O)CC[C@H]1CCc1ccccc12	13831991	IBIVSJYTRPZVOL-VNHYZAJKSA-N	231.339	2.209	0	1	BEAF	
COC(=O)/C=C/C=C\c1ccc2c(c1)OCO2	14591330	VOZJBFJHMHRLDN-VOERYJCWSA-N	232.235	2.158	0	1	BEAF	
CN(C)[C@@]1(C)CCc2ccccc2C1=O	28766945	LZTUZUPGTKMCSN-ZDUSSCGKSA-N	203.285	2.136	0	1	BEAF	
Fc1cc([C@@H]2C[C@@H]3CC[C@@H]2N3)cnc1Cl	100008854	PKAQUVZVSSGSES-NRPADANISA-N	226.682	2.482	0	1	BEAF	
N[C@@H](c1nc2c(Cl)ccnc2[nH]1)C1CC1	587255946	VZEBSBFXAZGJPO-SSDOTTSWSA-N	222.679	2.021	0	1	BEAF	
N[C@H]1CC[C@@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1	1857538587	ZTKCSLQDGIDFQN-FHXAZYNBSA-N	242.366	2.184	0	1	BEAF	
CCN(CC)C[C@H]1C[N@@]1Cc1ccc(OC)cc1	1857622676	FZHKRMXSIWEPCK-WMLDXEAASA-N	248.370	2.221	0	1	BEAF	
NC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	26014257	BPDAOPLNZXIVQI-JKSUJKDBSA-N	236.318	2.089	0	1	BEAF	
COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O	95618676	ZQJVLSOGSIIBCF-UHFFFAOYSA-N	230.267	2.086	0	1	BEAF	world
OCc1ccc(-c2nc3cc(O)ccc3[nH]2)cc1	586895781	YODCQUOZKMDPNW-UHFFFAOYSA-N	240.262	2.428	0	1	BEAF	
CC(C)CCOCN1C=CN(C)C1=CN=O	1857539139	OYNFMXVIEMRKDE-UHFFFAOYSA-N	225.292	2.291	0	1	BEAF	
CC(=Cc1cc(C)cc(C)c1)c1nn[nH]n1	1857601548	MSBXQLLNIIDBLQ-UHFFFAOYSA-N	214.272	2.377	0	1	BEAF	
CC=CC=C[C@H]1OCc2c(O)cccc2[C@@H]1O	2356652445	CYLYMTRKWBRVFY-KGLIPLIRSA-N	232.279	2.457	0	1	BEAF	
COc1cc2c(cc1OC)[C@@H](C)N(O)C=C2	2356816885	DFEGSAHRPGOIFV-MRVPVSSYSA-N	221.256	2.440	0	1	BEAF	
CN1C=CN(COC2CCCC2)/C1=C\N=O	135880831	XBPNDGFNMLHXIW-FLIBITNWSA-N	223.276	2.187	0	1	BEAF	
COC[C@@H]1N(c2ccc(OC)cc2)C(=O)C1(C)C	169324245	SDMPKDJOJXMWCS-LBPRGKRZSA-N	249.310	2.083	0	1	BEAF	
CCCC(=O)N[C@H]1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(C)[C@@H]53	195477155	PBKXDKBOHVPXKQ-YWTYFJRCSA-N	245.366	2.439	0	1	BEAF	
Cc1cnc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc2c1	586908148	JFLKEFBLGINVCE-QMMMGPOBSA-N	245.282	2.075	0	1	BEAF	
COc1cc2nc(C(C)(C)Cl)[nH]c2cn1	587007305	BXPFLEKXDDKRGZ-UHFFFAOYSA-N	225.679	2.440	0	1	BEAF	
C[C@H](O)CCCC=CC[C@H]1OC(=O)C[C@H]1C	2356776473	SZYCBJGUAAOPDY-GRYCIOLGSA-N	226.316	2.435	0	1	BEAF	
COc1ccccc1Cn1cnc2cccnc21	4057621	QWDUXZVXSWTBGA-UHFFFAOYSA-N	239.278	2.488	0	3	BEAF	
CC1(C)N=C(c2ccccc2O)N(O)C1(C)C	38189093	JYEYTRMYMQVPLY-UHFFFAOYSA-N	234.299	2.401	0	1	BEAF	
Cc1cccc(C)c1NC(=S)[C@@H](C)N	40585327	LTOOWIRQZMCRBU-SECBINFHSA-N	208.330	2.390	0	1	BEAF	
CC1(C)[C@H]2C[C@]3(CCC[C@@H]13)CC[C@@]2(O)CO	95910609	ZUXBRKGTIOZZIR-UZGDPCLZSA-N	224.344	2.336	0	1	BEAF	biogenic,in-vitro
Cc1cc(C)cc(Cc2sc(=O)[nH]c2O)c1	169725016	SJECPYSZIWUSRD-UHFFFAOYSA-N	235.308	2.350	0	1	BEAF	
Cn1ccc(-c2ccc3[nH]c(=N)sc3c2)n1	473086163	AYXWTURMWZSPDY-UHFFFAOYSA-N	230.296	2.109	0	1	BEAF	
Nc1ccc(-c2cncc(-c3cncnc3)n2)cc1	473089005	QCDOKPUGIWHHLJ-UHFFFAOYSA-N	249.277	2.183	0	1	BEAF	
C[C@H]1CCO[C@H](c2nc3cc(N)c(N)cc3[nH]2)C1	586916794	DLBMMPODEUTZPW-MADCSZMMSA-N	246.314	2.215	0	1	BEAF	
Cc1c(F)ccc2nc([C@@H]3O[C@H]3C)[nH]c12	586917120	LLKQPBGYHPQOFG-QUBYGPBYSA-N	206.220	2.470	0	1	BEAF	
NC(=O)c1sccc1OCCc1ccccc1	1857759094	WWOFRCROSJXURD-UHFFFAOYSA-N	247.319	2.469	0	1	BEAF	
COC(=O)C=CCCCCCCCO	2356533943	UWJQRRLFMAEIOB-UHFFFAOYSA-N	200.278	2.049	0	1	BEAF	
CCO[C@H]1C[C@H](C)N(C(=O)c2ccccc2)O1	1636399	NJMBLMQLZWLRHO-CMPLNLGQSA-N	235.283	2.215	0	1	BEAF	
O=C1N=C(c2c[nH]c3ccccc23)C(=S)N1	14888096	NZFLCOCTHTWELQ-UHFFFAOYSA-N	229.264	2.008	0	1	BEAF	
Fc1ccccc1-c1nnc2ccncc2n1	26497461	KPPLCAVGONJTQZ-UHFFFAOYSA-N	226.214	2.226	0	1	BEAF	
CCc1nc(N)nc(N)c1-c1cccc(C)c1	138258766	CGGSIABUHJDMID-UHFFFAOYSA-N	228.299	2.179	0	1	BEAF	
Cn1ncc2ccc(-c3cnc(O)c(O)c3)cc21	473248261	MRMIGMPCNCOOCV-UHFFFAOYSA-N	241.250	2.047	0	1	BEAF	
O=C(O)[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587215198	JEPVFXRORABFQZ-SECBINFHSA-N	225.247	2.058	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@H]3CN4CCCC[C@H]4N1[C@H]23	653790228	XKOXVHSFQDMHOU-RMRHIDDWSA-N	248.370	2.219	0	1	BEAF	
C=CC=CC=C[C@H](O)[C@H](O)C=CC=CC	2356806052	ZZRIFTCWAGMQHH-OLZOCXBDSA-N	206.285	2.139	0	1	BEAF	
Nc1nc2ccccn2c1C(=O)c1ccccc1	1019599	NNVIWHPDVKGPTB-UHFFFAOYSA-N	237.262	2.148	0	1	BEAF	
Cc1ccc(F)c(-c2ccc3nnc(N)n3c2)c1	63298524	XLXFTYZLDQSWSY-UHFFFAOYSA-N	242.257	2.426	0	1	BEAF	
Cc1cnc(N2CCCC2)nc1NCC(C)C	82212695	KCBSDIOYRQDDRW-UHFFFAOYSA-N	234.347	2.453	0	1	BEAF	
N#Cc1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1	144213349	XBKNBDLMVSHZGY-UHFFFAOYSA-N	247.261	2.405	0	1	BEAF	
Nc1ccnc2[nH]c(C3=CCCC3)nc12	586883295	IQQRIVNBSNFWKK-UHFFFAOYSA-N	200.245	2.107	0	1	BEAF	
Oc1nc2cc3nc(C4CCC4)[nH]c3cc2[nH]1	586885038	VALQAENKMCZTMO-UHFFFAOYSA-N	228.255	2.412	0	1	BEAF	
C=C(NC(C)=O)c1nc2ccc(F)c(C)c2[nH]1	587203226	JREJWMHMLBDXPI-UHFFFAOYSA-N	233.246	2.117	0	1	BEAF	
O=C1C=Cc2ccc(Cl)c(O)c2CO1	1772491055	WHBSVFFDUQPHNS-UHFFFAOYSA-N	210.616	2.116	0	1	BEAF	
O[C@@H]1/C(=C/c2ccco2)[C@H](O)Oc2ccccc21	1911573723	HKJQPXWGVAFVDC-OQXBOSRRSA-N	244.246	2.107	0	1	BEAF	
CCCC=CC=CC(CC(=O)O)CC(=O)O	2356349111	SCFJYQRJWMNDSZ-UHFFFAOYSA-N	226.272	2.465	0	1	BEAF	
COc1c2occc2c(CO)c2ccc(=O)oc12	5998703	BMOUFGSYQMAJTB-UHFFFAOYSA-N	246.218	2.040	0	1	BEAF	
C[C@@H]1NC(NC[C@H]2CCCO2)=Nc2ccccc21	29130915	XJJFHVFYLDRUNX-WDEREUQCSA-N	245.326	2.107	0	1	BEAF	
NNC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)O2	40829508	PXTHXUISHXKPIL-AVJIGQEQSA-N	244.338	2.282	0	1	BEAF	
O=S(=O)(O)Cc1ccc(-c2ccccc2)cn1	72108880	YHIBEIXJTRCRNF-UHFFFAOYSA-N	249.291	2.136	0	1	BEAF	
CCOC(=O)c1cc2cc(COC)c(N)cc2[nH]1	73629594	KGEBNHGUSIKENA-UHFFFAOYSA-N	248.282	2.073	0	1	BEAF	
CC[C@]1(c2ccccc2)OCC[C@H](CCN)O1	95553007	NNHCRVIMTXXWIF-KBPBESRZSA-N	235.327	2.404	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc[nH]1)O2	587396049	JCXGDTYUADSHBL-GFCCVEGCSA-N	243.266	2.007	0	1	BEAF	
CCCC[C@H](O)[C@@H]1CC(OCCC)=CC(=O)O1	1857580446	CIAPRHCKEVBUSA-RYUDHWBXSA-N	242.315	2.164	0	1	BEAF	
COC(=O)CC=Cc1ccccc1OC	2356658116	GSNROGKPZLAUGK-UHFFFAOYSA-N	206.241	2.272	0	1	BEAF	
CC[C@H](C)NC(=O)c1c(C)[nH]c(C(C)=O)c1C	6818768	NAECWRDMDIWOTP-ZETCQYMHSA-N	236.315	2.362	0	1	BEAF	
O=C1c2ccccc2N=C[C@H]2CCCN12	27307082	WKJBLXPYIDVHST-SECBINFHSA-N	200.241	2.007	0	1	BEAF	
Fc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1Cl	27524319	NRFLJMLBYYSXSW-MRTMQBJTSA-N	226.682	2.482	0	1	BEAF	
O=c1ccc2c(-c3ccc(O)cc3)[nH]oc-2c1	136987866	WVBAJJVADKJMLZ-UHFFFAOYSA-N	227.219	2.445	0	1	BEAF	in-vivo
Cc1cc2c(O)nc(O)nc2nc1[C@H]1CC1(C)C	587561233	GBGKSORTLMDWKD-MRVPVSSYSA-N	245.282	2.258	0	1	BEAF	
CCc1oc(CCC(=O)O)c(C(=O)O)c1CC	1772583506	RLBNGRGECRDAJF-UHFFFAOYSA-N	240.255	2.120	0	1	BEAF	
CC1(C)C[C@@H]2CNCCN2c2ccccc21	1772646861	MSHVKBLZAUZHNM-LLVKDONJSA-N	216.328	2.146	0	1	BEAF	
c1ccc(-n2nc3c(ccc4cnnc43)[nH]2)cc1	100462867	FERMOUYBKYAVSE-UHFFFAOYSA-N	235.250	2.297	0	3	BEAF	
CC1(C)Oc2nc3ccccc3c(O)c2C[C@H]1O	28254002	PFODDKQREAWOLH-LLVKDONJSA-N	245.278	2.015	0	1	BEAF	biogenic,in-vitro
CC1=C(C)C(=O)N(C2CCCCC2)C1=O	103281779	HYEFSQVPFYQDCW-UHFFFAOYSA-N	207.273	2.024	0	1	BEAF	
COc1ccc2c(c1)n(C)c(=O)n2CC(C)(C)C	653782466	CDEDGCGNMLIEOR-UHFFFAOYSA-N	248.326	2.395	0	1	BEAF	
C=C/C(C)=C\[C@]1(C)SC(=O)[C@@H](C)C1=O	1532178	IKJRVRCIDNWYPZ-PZKFIXHSSA-N	210.298	2.356	0	1	BEAF	
c1ncc(-c2ccoc2)c(NC2CC2)n1	4239351	NZBFUAARQSYAQC-UHFFFAOYSA-N	201.229	2.311	0	1	BEAF	
Oc1c(-c2ccccc2)oc2cccc[n+]12	29401822	QVCIXCWFJLTEQL-UHFFFAOYSA-O	212.228	2.391	0	1	BEAF	
CN(C)C(=O)N[C@@H]1CC[C@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100897632	QOBMKVRRANLSMZ-OOCWMUITSA-N	222.332	2.082	0	1	BEAF	in-vitro
Cc1ccc(C)c2[nH]c(-c3ncc(N)cn3)nc12	587252681	IVRHJQWBDXAZSR-UHFFFAOYSA-N	239.282	2.219	0	1	BEAF	
CC(C)OC[C@@]1(C)NCCc2ccc(O)cc21	963329731	RVQNZAFHYZTCGK-CQSZACIVSA-N	235.327	2.178	0	1	BEAF	
CC(=O)NC[C@H]1CCc2c1c1ccccc1n2C	13777844	ZGKWJSCFBLFZGX-LLVKDONJSA-N	242.322	2.344	0	1	BEAF	
CC[C@@H]1CC(=O)c2c(OC)cc(OC)cc2O1	15204870	KLUYRYDSXULPIM-MRVPVSSYSA-N	236.267	2.448	0	1	BEAF	
CCOC(=O)[C@]12C[C@@H]1[C@H](N=O)c1ccccc1O2	101019777	FINYWNDRBPWDDL-XWIASGKRSA-N	247.250	2.208	0	1	BEAF	
Cc1cccc2nc([C@H]3CC[C@@H]3N)[nH]c12	587247358	ZJAXLISNRBMWMD-IUCAKERBSA-N	201.273	2.076	0	1	BEAF	
N[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1	12355919	FLDPVLFJZMQUDO-HUUCEWRRSA-N	225.291	2.408	0	1	BEAF	
COc1cc(O)c(C)c2c1[C@H](OC)O[C@@H](C)C2	13460343	RVFOCWYFTDZVOO-WPPNPWJKSA-N	238.283	2.315	0	1	BEAF	biogenic
CC(C)Oc1ccc2c(c1)[C@@H](O)[C@H](N)CCC2	26645663	SIDIHZUNMAKELI-ZIAGYGMSSA-N	235.327	2.171	0	1	BEAF	
COC(=O)C(=N)/C=C(\O)c1ccc(Cl)cc1	28257503	PRDCNCAYFFQSTL-VMGPJTKCSA-N	239.658	2.432	0	1	BEAF	
O=Cc1ccc(Nc2nncs2)cc1	103195589	AYYPBGSOBYPEFF-UHFFFAOYSA-N	205.242	2.094	0	1	BEAF	
Nc1scnc1-c1nc2ccccc2[nH]1	473134078	DQXIJCLZANDDJA-UHFFFAOYSA-N	216.269	2.269	0	1	BEAF	
CC(=O)c1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1	587191062	KMTVDSPRJQBYMT-SECBINFHSA-N	245.326	2.258	0	1	BEAF	
COc1cc(-c2ccc(N)c(F)c2)cnc1O	1857647811	PUESHYIPVMCRSD-UHFFFAOYSA-N	234.230	2.184	0	1	BEAF	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)[C@H]3C[C@H](O)[C@]21C3	2356348114	ZPXYQKMXCQAADS-TUYISWAISA-N	222.328	2.399	0	1	BEAF	
CO[C@@H](CC(=O)O)C(C)=Cc1csc(C)n1	2356453810	MTNLUIZVDKCAMF-JTQLQIEISA-N	241.312	2.345	0	1	BEAF	
C[C@]12CC[C@H](O)C[C@]1(C(=O)O)CC=C1CC[C@@H]12	27559596	VULPCAFHYXDSCJ-VTPLQMEGSA-N	236.311	2.349	0	1	BEAF	
Oc1ccc2ncn(C3CCSCC3)c2n1	118267726	IGPQODKKUPSIDR-UHFFFAOYSA-N	235.312	2.205	0	1	BEAF	
O=C1CCC[C@H](c2nc3ccnc(O)c3[nH]2)CC1	586888855	YYEQCHYFCFBAMC-QMMMGPOBSA-N	245.282	2.280	0	1	BEAF	
CC(C)[C@@H](c1nc2cnccc2[nH]1)N(C)C	587198501	HGYNCUOCZPMAAD-NSHDSACASA-N	218.304	2.217	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@H]3CC[C@@H]3N)nc12	587246994	RVBZYYBFVXMYBD-BQBZGAKWSA-N	236.706	2.124	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2[C@@H](O)C[C@@]1(C)C2(C)C	2356534725	PNMNBRKTNJSELE-AYGWYOGXSA-N	240.343	2.371	0	1	BEAF	
C=C1C=C[CH-][C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	2356811112	BEFZDMYZJBMDRE-YHUYYLMFSA-N	243.374	2.449	0	1	BEAF	
Clc1ccc(-c2nnc3ncccn23)cc1	1566955	AWYLLXPWHPPGFA-UHFFFAOYSA-N	230.658	2.445	0	1	BEAF	
Cn1c2ccccc2c(=O)n1Cc1ccccc1	13820685	HBWGTSIDRXRGNT-UHFFFAOYSA-N	238.290	2.388	0	1	BEAF	
N/C(=C\c1c[nH]c2c(Cl)cccc12)C(=O)O	100083626	WPILHRVTMVNLNE-WTKPLQERSA-N	236.658	2.206	0	1	BEAF	in-vitro
C[C@@H](Oc1cccc(O)c1)[C@@H]1CCCN1C	473096110	YLGJLNIJMRIYHN-MFKMUULPSA-N	221.300	2.254	0	1	BEAF	
C=Cc1ccc(-c2nc3c(O)nncc3[nH]2)cc1	586882231	WWWGLTDZKFEOLW-UHFFFAOYSA-N	238.250	2.369	0	1	BEAF	
Cc1nc2cccc3c2c(c1CCO)CC3	587215850	WDBPWWQYTCBCJO-UHFFFAOYSA-N	213.280	2.177	0	1	BEAF	
CCOc1cc(-c2cccc(F)c2)nn1C=O	587872354	WAJBBRVMQBINIA-UHFFFAOYSA-N	234.230	2.126	0	1	BEAF	
O=C(c1ccc2[nH]c(O)cc2c1)C1CCNCC1	957719820	RTTFDVDYMKENJE-UHFFFAOYSA-N	244.294	2.056	0	1	BEAF	
CN=[S@](N)(=O)c1ccc(C(F)(F)F)cc1	1772616981	RLUQBOWVBCTTQX-HNNXBMFYSA-N	238.234	2.036	0	1	BEAF	
CN(C)C(=O)C(C)(C(F)(F)F)C(F)(F)F	3204818	UCDPBRPNZFCYOI-UHFFFAOYSA-N	237.143	2.206	0	1	BEAF	biogenic
CC1(C)C=C2C=C(CO)C3(CC3)[C@](C)(O)[C@H]2C1	14516059	YEDYYAKSTVQMBN-GXTWGEPZSA-N	234.339	2.422	0	1	BEAF	endogenous,in-man
COc1cc(C=O)cc2ccc(O)c(OC)c12	14815375	KOCSGSHVBGSKOI-UHFFFAOYSA-N	232.235	2.375	0	1	BEAF	
Cc1nc2c(o1)C[C@H]1C=CC=CC1=C[C@H]2O	27552297	ASJADAHIFLSWLG-GHMZBOCLSA-N	215.252	2.241	0	1	BEAF	
Fc1ccc(Oc2ccc3nncn3n2)cc1	49112038	WDWMFSBEKJOWDN-UHFFFAOYSA-N	230.202	2.056	0	1	BEAF	
Oc1ccc2ncn(-c3ccc(F)cc3)c2n1	118265324	GRPYPKSUYUVNPX-UHFFFAOYSA-N	229.214	2.265	0	1	BEAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2CC[C@H]1C	587561939	MPFSKDZDVZVTMC-RQJHMYQMSA-N	245.282	2.122	0	1	BEAF	
N[C@H]1[C@H]2Cc3cc(Br)ccc3[C@@H]12	1857537698	MWASXFZJZJQKRB-AEJSXWLSSA-N	224.101	2.046	0	1	BEAF	
O=C1C(O)=C(c2ccc(F)cc2)[C@@H]2CCCCN12	1857767234	DQFXBNZUSAIPBB-NSHDSACASA-N	247.269	2.490	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)[C@H]3C(CO)=C[C@H](O)[C@H]2[C@H]31	2356798979	TVJLODKDGZDLNA-XZBVAUNFSA-N	236.355	2.214	0	1	BEAF	
COc1cc(O)cc2c(C)c(C)oc(=O)c12	2356852842	QTZFUOOHWGZDSU-UHFFFAOYSA-N	220.224	2.124	0	1	BEAF	
C[C@@H]1Oc2ccccc2-n2cc(C(=O)O)nc21	40465235	MDMSIXNZTBZMLW-ZETCQYMHSA-N	230.223	2.024	0	1	BEAF	
Cc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3C)cc1	101711425	ZNVLJPTUKUCATH-KBPBESRZSA-N	231.339	2.439	0	1	BEAF	
COc1ccc(-n2c(O)c[nH]c2=S)cc1	169689318	SFXFFLHCRVANGY-UHFFFAOYSA-N	222.269	2.249	0	1	BEAF	
COC/C=C/c1cc2c(cc1OC)OCO2	238772340	QZYOCLVDEHOOLT-ONEGZZNKSA-N	222.240	2.084	0	1	BEAF	
Cc1ccc([C@H]2NC(=O)c3cccnc3N2)cc1	473089746	LRZORSAMLJHLFQ-GFCCVEGCSA-N	239.278	2.244	0	1	BEAF	
C[C@H](O)Cc1nc2ccc3c(c2[nH]1)CCCC3	586890690	LRAMWKCYMLHSAU-VIFPVBQESA-N	230.311	2.365	0	1	BEAF	
C[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3	587528646	DERHTULCJUHQNR-OAHLLOKOSA-N	246.306	2.282	0	1	BEAF	
CN(C)[C@@H]1CCc2cc(O)c(Cl)cc2C1	29391454	XJNWSSWCIPDDRF-SNVBAGLBSA-N	225.719	2.465	0	1	BEAF	
COc1ccc2c(c1)Cc1cc[n+](C)cc1N2	85529990	BVDYNHDNTYIPTJ-UHFFFAOYSA-N	227.287	2.168	0	1	BEAF	biogenic,in-vitro
Cc1cc([C@@H]2CC[C@H]3CC[C@H]2N3C)on1	100752529	WELWZFRBQHTDAB-HBNTYKKESA-N	206.289	2.323	0	1	BEAF	
CC(C)(Cl)c1nc2cnc(Cl)[nH]c-2n1	587009188	WGJOYMBSQFBDRH-UHFFFAOYSA-N	231.086	2.432	0	1	BEAF	
CCCC/C=C/c1nc2c(N)ncnc2[nH]1	587966876	YYINROHOKQQXSD-AATRIKPKSA-N	217.276	2.139	0	1	BEAF	
Cc1oc2nc(N3CCCC3)ccc2c1C(=O)O	1857609168	XTRZQTBPOZZIDG-UHFFFAOYSA-N	246.266	2.435	0	1	BEAF	
Oc1nnnc2c1[C@H]1C(=Cc3ccccc31)S2	1857768214	SEYLIYLKTAJZHL-SECBINFHSA-N	241.275	2.169	0	1	BEAF	
O=C1CC[C@@H]2CCC[C@@H]3CN4CCCC[C@@H]4N1[C@@H]23	2356393040	XKOXVHSFQDMHOU-XFMPKHEZSA-N	248.370	2.219	0	1	BEAF	
CC1(C)C[C@@H]2[C@H](O)[C@H](CO)C3=CC[C@]3(C)[C@H]2C1	2356729045	CWFBBPPWZDNNFQ-BOWTYGHESA-N	236.355	2.358	0	1	BEAF	
C[C@@H]1[C@H]2C=C[C@@]3(C)[C@@]1(C)CC[C@]31C(=O)O[C@@H](O)[C@H]21	2356801042	QKKBBURYXPHDKF-BMGPTLFYSA-N	248.322	2.106	0	1	BEAF	
Cc1ccc(C2=CN(CCC(=O)O)C(=O)C2)cc1	206061859	MZPDILDJLCKOBP-UHFFFAOYSA-N	245.278	2.043	0	3	BEAF	
CCC(=O)c1cn(C)c(=O)c2ccccc12	1629216	NUFYMYFXCJUDTM-UHFFFAOYSA-N	215.252	2.131	0	1	BEAF	
CCC1=CN2CCC3=c4ccccc4=NC3=C2C=C1	34571223	DAGPUIPHACXCSU-UHFFFAOYSA-N	248.329	2.252	0	1	BEAF	
Fc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2	72110254	YBCYSFVBAMYDAJ-DJLDLDEBSA-N	232.262	2.327	0	1	BEAF	
CCCC/C=C\CCOC(=O)[C@@H](O)CC	95579690	HOOHHHJKTJAIBB-TVRMLOFPSA-N	214.305	2.437	0	1	BEAF	
NC(=O)[C@@H]1CCCc2c(-c3cccs3)n[nH]c21	299867911	QTCFJKQUGNXTBN-MRVPVSSYSA-N	247.323	2.043	0	1	BEAF	
CN(C)C(=O)Oc1cc(CCC2CC2)on1	299868575	RUVZQBUKDMBFOM-UHFFFAOYSA-N	224.260	2.078	0	1	BEAF	
Fc1cnc2[nH]c(-c3cnc(Cl)nc3)nc2c1	587085882	MEICYIIQIXASNY-UHFFFAOYSA-N	249.636	2.207	0	1	BEAF	
CC(C)[C@@H](c1nc2cc(F)cnc2[nH]1)N(C)C	587198327	FKXCMPWFGAOKEM-JTQLQIEISA-N	236.294	2.356	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCCO1)O2	587414462	VINONQOEPFSQEK-STQMWFEESA-N	247.294	2.090	0	1	BEAF	
O=C(O)Cn1nc2cc1Oc1ccc(F)cc1-2	587874631	GTJFDSBKONDDOU-UHFFFAOYSA-N	234.186	1.880	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2cnc(Cl)cc2[nH]1	587968230	MADBTPCSZPKQPN-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
C=C1C=C[CH-][C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3	2356811110	BEFZDMYZJBMDRE-JONQDZQNSA-N	243.374	2.449	0	1	BEAF	
Cn1cccc1CCC(=O)c1cccn1C	506482	DGFJXOPOPROTAN-UHFFFAOYSA-N	216.284	2.179	0	1	BEAF	biogenic
C1=C2[C@H]3C[C@@H](CN2CCC1)[C@@H]1CCCCN1C3	5133851	YIHBNZCJQJSZJP-YDHLFZDLSA-N	232.371	2.470	0	1	BEAF	biogenic
C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCCCC1	13825273	TUBOXDVNLNZONF-FZMZJTMJSA-N	235.327	2.300	0	1	BEAF	
N[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@@H]42)[C@]1(c1ccccc1)[C@@H]35	27986854	OPWWFTVBORMGFH-WTTODPBISA-N	237.346	2.413	0	1	BEAF	
CN(C)[C@H]1CCC[C@H]1N(C=O)c1ccccc1	28240246	NFONSUKZWZJKET-UONOGXRCSA-N	232.327	2.132	0	1	BEAF	
CN(N)[C@H](c1ccccc1)[C@H](O)c1ccccc1	34055059	UZSBWSNIXUXPDF-HUUCEWRRSA-N	242.322	2.267	0	1	BEAF	
CN(C)/C=C1/C(=O)Nc2c(Cl)cccc21	73048595	USWWIUOAUXGJSF-SOFGYWHQSA-N	222.675	2.195	0	1	BEAF	
C1=NC[C@@H](C[C@]23CCc4ccccc4[C@@H]2C3)N1	100983093	UBVJBBCZXIOSMF-SNPRPXQTSA-N	226.323	2.497	0	1	BEAF	
CNc1ccc2ncc(-c3ccccc3)n2n1	224305653	WTKVTYSNQCKJAV-UHFFFAOYSA-N	224.267	2.438	0	1	BEAF	
Fc1ccccc1CCc1nc2ncc[nH]c-2n1	587149290	KOLSWFRCLMLUPZ-UHFFFAOYSA-N	242.257	2.229	0	1	BEAF	
COc1cc(C(C)(C)CNC(C)=O)ccc1F	1857589315	USICCXHZKWZTMY-UHFFFAOYSA-N	239.290	2.248	0	1	BEAF	
CC1=CCC(=O)[C@]2(O)Cc3occ(C)c3C[C@@]12C	2356470896	HFANZGCNPJCZRQ-LSDHHAIUSA-N	246.306	2.343	0	1	BEAF	
CCn1ccc(=O)n2nc(-c3ccccc3)cc12	5957034	JEWOUZIOCRUZPT-UHFFFAOYSA-N	239.278	2.183	0	1	BEAF	in-vivo
CC1(C)[C@H]2CC=C(CN3CCOCC3)[C@@H]1C2	23281606	PXWCYHMXKVZYPD-STQMWFEESA-N	221.344	2.311	0	1	BEAF	
NC[C@]1(CC(=O)O)CC[C@H](c2ccccc2)C1	33975790	RKZPSXQBIYRWAK-GXTWGEPZSA-N	233.311	2.374	0	1	BEAF	
Oc1cc(O)c2c(c1)oc1cc(O)cc(O)c12	34457630	BGECNEMQUVPXCO-UHFFFAOYSA-N	232.191	2.408	0	1	BEAF	
CC(=O)c1c[nH]c2ncnc(OCC(C)C)c12	584613440	KBABZWSSGPHXJR-UHFFFAOYSA-N	233.271	2.195	0	1	BEAF	
CC[C@]1(C)C[C@@H]1c1nc2cnncc2[nH]1	586886437	BSTMFKBKNJEEMV-RDDDGLTNSA-N	202.261	2.257	0	1	BEAF	
CN(C)C[C@@H]1[C@H]2CC[C@@](c3ccccc3)(C2)[C@H]1O	1857646026	HGNFUCJMHJYHIN-UKMLZYKCSA-N	245.366	2.277	0	1	BEAF	
Clc1ccnc2c1ccc1n[nH]nc12	968659	BCOPSLZPHZPOHH-UHFFFAOYSA-N	204.620	2.160	0	1	BEAF	
C[C@H]1C[C@](O)(Cc2ccccc2)[C@@H](C)CN1C	5574364	YSGPBYGQFUGPJJ-YDHLFZDLSA-N	233.355	2.320	0	1	BEAF	
O=C1C[C@H](O)C[C@H](CCC2CCCCC2)O1	27109928	RHIBKORGKVCNTR-NEPJUHHUSA-N	226.316	2.413	0	1	BEAF	
COc1ccc([C@H]2CNC(=O)S2)cc1	238748660	BOSAOISWOJRKBD-SECBINFHSA-N	209.270	2.193	0	1	BEAF	
C[C@H](O)Cc1nc2cc(Cl)cc(F)c2[nH]1	586889071	DWPBHLBUWIMPAV-YFKPBYRVSA-N	228.654	2.279	0	1	BEAF	
COc1cc2nc(C3=COCC3)[nH]c2cc1F	586913208	OGOROQMFSIIHDY-UHFFFAOYSA-N	234.230	2.472	0	1	BEAF	
NC(=O)N(O)[C@H]1COc2c1ccc1ccccc21	13760604	RZIXULQOGAETTQ-NSHDSACASA-N	244.250	2.043	0	1	BEAF	
CC1(C)C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@@]3(C)OC4=O	38919273	SEETYEZEEVLMJA-SSZYYHHOSA-N	248.322	2.333	0	1	BEAF	
CC/C=C/C=C\C=C/C[C@H](O)[C@H](C)NC	238783681	FBZBBGIIXCYNND-ZXVHCMLPSA-N	209.333	2.424	0	1	BEAF	
CC(C)(C)CNC(=O)OCCCc1c[nH]cn1	1892888	RYXCISICOBRNIT-UHFFFAOYSA-N	239.319	2.115	0	1	BEAF	
C[C@H](c1cc2ccccc2o1)N(O)C(N)=O	11688185	HZBNCXPGQZKMRB-SSDOTTSWSA-N	220.228	2.264	0	1	BEAF	
CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c(C)c(=O)o1	13373407	VVRGKRUUYORUTO-CBAPKCEASA-N	238.283	2.373	0	1	BEAF	biogenic
NC(=O)[C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1	13677624	AAALFTUMOWSRRM-SSDOTTSWSA-N	248.713	2.412	0	1	BEAF	
O=[N+]([O-])C1=Cc2ccccc2O[C@H]1n1cccn1	13737789	OKQSHWYHRRMSSP-GFCCVEGCSA-N	243.222	2.092	0	1	BEAF	
CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC1=NCCO1	13807971	IPQYPIRIGUBUAF-NOOOWODRSA-N	222.332	2.177	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@@H]1[C@H](C)CO[C@H]21	15266037	CVBFRNFTZXHUAN-AJJMPYILSA-N	234.251	2.063	0	1	BEAF	biogenic,in-vitro
O=c1ccc2ncn(-c3ccccc3Cl)c2[nH]1	68198023	ATLOWEQMUKCOCB-UHFFFAOYSA-N	245.669	2.367	0	1	BEAF	
Clc1ccc([C@@H]2C[C@@H]3C[C@@H]2CN3)cn1	100009705	PUMYSIXHQPYXGX-UTLUCORTSA-N	208.692	2.200	0	1	BEAF	
CCNc1cc(-c2cccnc2)ccc1C(N)=O	1857573049	DGUCUZCQZCIVDR-UHFFFAOYSA-N	241.294	2.279	0	1	BEAF	
C1CCN2C[C@@H]3C[C@H](C[C@H]4CCCN[C@@H]34)[C@@H]2C1	2356474387	PCTYDEAPIWWHMV-CAEXGNQWSA-N	234.387	2.249	0	1	BEAF	
Cc1cc2c(cc1-c1ccncc1)C(=O)C(=O)N2	13733679	PQUQFGBXLRLVNJ-UHFFFAOYSA-N	238.246	2.192	0	1	BEAF	
FC(F)(F)[C@@H]1C[C@@H]2SC=C[C@@H]2CN1	29039125	GREAODPVGMEGMN-VQVTYTSYSA-N	209.236	2.156	0	1	BEAF	
C1=C2CCN[C@H]2[C@@H]2c3ccccc3CO[C@@H]2C1	38792146	QPRHCMLXIWSVGT-RBSFLKMASA-N	227.307	2.361	0	1	BEAF	in-vitro
Cc1cccc(C)c1N(C)C(=O)[C@H](N)C(C)C	40753880	FACQQPXDJMLGBA-GFCCVEGCSA-N	234.343	2.250	0	1	BEAF	
O=C1CN2[C@@H]3CC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)C3	100846406	QDDIKUPXWGQLSU-RGCMKSIDSA-N	245.297	2.345	0	1	BEAF	
CCC[C@@H]1C[C@@H](O)/C=C\CCCC(=O)O1	137595025	IWZXZFNLDPFUKQ-LEOBQNDHSA-N	212.289	2.189	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1N1CCN(C)CC1	587637063	UODZOQBEVHVBPT-UHFFFAOYSA-N	247.317	2.367	0	1	BEAF	
COc1cc(C=CCO)cc2ccoc12	2356505728	NMQOOBMDIGBWOU-UHFFFAOYSA-N	204.225	2.447	0	1	BEAF	
CCCC(=O)[C@@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C	2356742134	VFZKLWDDCYFTST-UXCLJVHYSA-N	212.289	2.001	0	1	BEAF	
C=COCCn1c(=N)n(CCC)c2ccccc21	20032957	QTWYMXFWACWLTP-UHFFFAOYSA-N	245.326	2.492	0	3	BEAF	
CCCNC[C@@H]1CCc2ccc(O)cc2O1	3959253	PEHTUJKNDCNRDK-LBPRGKRZSA-N	221.300	2.085	0	1	BEAF	
CC(C)=C[C@H]1C[C@](C)(O)c2cc(O)c(=O)ccc21	13385436	RVSUBOUBGSVZRG-BONVTDFDSA-N	246.306	2.413	0	1	BEAF	biogenic
c1cc2c(cn1)[C@H]1N3CCC[C@@]1(CC3)C2	13491032	BQOVQMWONDUCCT-CHWSQXEVSA-N	200.285	2.165	0	1	BEAF	
O=Nc1c(O)[nH]c2cccc(Cl)c2c1=O	13757438	JWEVQBSNKUBXKJ-UHFFFAOYSA-N	224.603	2.285	0	1	BEAF	
O=C1N[C@H]2CCCc3ccc(F)cc3[C@@H]2O1	26641646	UEVVPMBWDXIMEE-QWRGUYRKSA-N	221.231	2.312	0	1	BEAF	
Cc1cc(-c2ccccc2)nnc1N[C@@H](C)CN	27621482	PPAZUZVROKJZEK-NSHDSACASA-N	242.326	2.211	0	1	BEAF	
Nc1cccc2c1[C@H]1CN[C@H]2[C@H]2CCC[C@H]12	100894518	VNZKKMGMOWIIAK-KJWJVKQFSA-N	214.312	2.427	0	1	BEAF	
COc1ccc(C2=C[C@H]3C[C@H](C2)CN(C)C3)cn1	101576763	XZMYNLLVUGBWFQ-VXGBXAGGSA-N	244.338	2.445	0	1	BEAF	
COc1nccc2nc(C(C)(C)Cl)[nH]c12	587008676	QGYHLUKSOFZUTK-UHFFFAOYSA-N	225.679	2.440	0	1	BEAF	
c1cc2cc(N3CCN4CC[C@H]3C4)ccc2cn1	653691285	YQXDEEMVTOONSI-HNNXBMFYSA-N	239.322	2.129	0	1	BEAF	
CN1Cc2[nH]c3ccccc3c2C=C1C(=O)O	2356833483	KGOJJPNTSJBSND-UHFFFAOYSA-N	228.251	2.039	0	1	BEAF	
CC1=C[C@]2(O)OC(C)=Cc3cc(O)cc(c32)O1	12153584	LVPNMZHEDIKUFK-ZDUSSCGKSA-N	232.235	2.225	0	1	BEAF	biogenic
C1=NC[C@H]([C@H]2C[C@@]23CCc2ccccc2C3)N1	13862133	AMXWFUMPTGFRGD-KFWWJZLASA-N	226.323	2.182	0	1	BEAF	
CCCCCC[C@@H](C(=O)OC)[C@H](C)C(=O)O	28566756	KFEGUFJZDHBZPK-VHSXEESVSA-N	230.304	2.467	0	1	BEAF	
CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1	34006473	DPGHXVCXKLNEJB-SOFGYWHQSA-N	249.310	2.330	0	1	BEAF	
CCC[C@@H]1CNCCN1c1ccc2[nH]ncc2c1	53293353	SKRQWFVNZMYZQL-CYBMUJFWSA-N	244.342	2.141	0	1	BEAF	
OC[C@@]12N[C@H](Cc3ccccc31)c1ccccc12	100649239	YFKAGZCIJHYSFZ-HZPDHXFCSA-N	237.302	2.123	0	1	BEAF	
NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1c1ccccc1	105132037	BKESXHFXVXCRRP-FVCCEPFGSA-N	213.280	2.078	0	1	BEAF	
CCOC(=O)c1cnn2c1ncc1ccccc12	1772600282	VYLDQCDBNMQAIA-UHFFFAOYSA-N	241.250	2.059	0	1	BEAF	
c1ccc(-c2cccc(Cc3nnn[nH]3)c2)cc1	26991797	ULJAFCCXHYJIRN-UHFFFAOYSA-N	236.278	2.458	0	1	BEAF	
CCO[C@@]1(C)OC[C@@H]2[C@@H]1CC(=O)CC2(C)C	33831385	UMZZGLBLVAIHPM-LOWVWBTDSA-N	226.316	2.391	0	1	BEAF	biogenic,in-vitro
Cc1c2c(c(C)n1C)[C@](C)(C(N)=O)CC2(C)C	39215391	DZYYAUXDZPXJSG-CQSZACIVSA-N	234.343	2.066	0	1	BEAF	
CN1[C@H]2CCC[C@H]1[C@@H](OC(=O)c1ccccc1)C2	253635716	ARWACDLWRNGONO-IHRRRGAJSA-N	245.322	2.469	0	1	BEAF	
OCCc1ccc(NCCc2ccco2)cc1	95569695	AZCBFEFDKQWNLH-UHFFFAOYSA-N	231.295	2.469	0	3	BEAF	
CC(=O)O[C@H]1[C@H]2CC[C@@H]1[C@H](N1CCCC1)CC2	185893	CZWCEQDXTOFCIV-DGAVXFQQSA-N	237.343	2.203	0	1	BEAF	
O=C1CCCCC[C@]12SC[C@H]1CON=C12	5839975	IUOQHUFXELFPIG-KCJUWKMLSA-N	225.313	2.008	0	1	BEAF	
CO[C@H]1C(=O)N(SC)[C@H]1/C=C/c1ccccc1	34618585	FHBSQXWUVRIBQI-VDTGWRSZSA-N	249.335	2.204	0	1	BEAF	
COC(=O)CCCCCCC/C=C\CO	39299509	AIHRLDOFCXDRCZ-CLFYSBASSA-N	214.305	2.439	0	1	BEAF	
CC(C)[C@@H](O)C(=O)Cc1c[nH]c2ccccc12	64512330	RRPSJJIZKIVUMZ-CQSZACIVSA-N	231.295	2.296	0	1	BEAF	
C(=C/N1CCCNCC1)\Cc1ccccc1	100785999	ALJLMPFHDQCDHS-NYYWCZLTSA-N	216.328	2.038	0	1	BEAF	
CC[C@H](C)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C	169650124	ILDJSXPOMKNCOL-YIEQHGPISA-N	226.316	2.147	0	1	BEAF	
C=C1NC(=O)C=C1c1ccccc1Cl	219022887	VEIQGIQZSYVVJF-UHFFFAOYSA-N	205.644	2.367	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@@H](N)[C@H](C)F)nc2c1	587123490	KCUCVTWYTNPFCS-RCOVLWMOSA-N	225.242	2.368	0	1	BEAF	
COc1cncc2nc([C@@H](N)C(C)(C)C)[nH]c12	587259621	YCENKQYHBVYOIX-SNVBAGLBSA-N	234.303	2.012	0	1	BEAF	
Cc1ccnc2c1CCNC21CC=CC1	963070081	FBIMSUIJTHLWJF-UHFFFAOYSA-N	200.285	2.081	0	1	BEAF	
CC=CC[C@@H]1CC(=O)C[C@@H]1CC(=O)OC	2356769629	JYZHNYACTQVZBM-NXEZZACHSA-N	210.273	2.111	0	1	BEAF	
COC(=O)[C@@H](C)C=C(C)CC(C)=CC(=O)O	2356848641	PHAUMERUFLEEJS-JTQLQIEISA-N	226.272	2.163	0	1	BEAF	
C1=C[C@]2(CCC13OCCO3)COc1ccccc12	5922414	IGESBSOOOYPSQZ-AWEZNQCLSA-N	244.290	2.410	0	1	BEAF	
Cc1nc(C)c(-c2ccnc(N(C)C)n2)s1	13559858	OXXITOAERUPUMS-UHFFFAOYSA-N	234.328	2.283	0	1	BEAF	
CC(C)Nc1cncc(N(C)C(C)C)c1CN	28116830	UFWOGEKXCCBTRA-UHFFFAOYSA-N	236.363	2.205	0	1	BEAF	
CCCCOc1ccc([C@H]2CNC(=O)C2)cc1	29226575	CAECIASHQVBHQZ-GFCCVEGCSA-N	233.311	2.469	0	1	BEAF	
CCCOc1ccc2nc(NC(=O)OC)cn2c1	29324816	ZUQBGVGKIQQFFR-UHFFFAOYSA-N	249.270	2.301	0	1	BEAF	
CCn1c(=O)ccn2nc(-c3ccccc3)cc12	29417524	KTJIDXZCZCVRAY-UHFFFAOYSA-N	239.278	2.183	0	1	BEAF	
C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccc(C)cc1	34189725	KKQXKTNOMAZUTK-CYBMUJFWSA-N	248.278	2.328	0	1	BEAF	
C[C@@H]1CN(C)CC[C@@H]1c1cccc(O)c1	145759203	RBCFJTXWESLVEO-MFKMUULPSA-N	205.301	2.447	0	1	BEAF	
N[C@H]1CC[C@@H]1c1nc2ccc(Cl)cc2[nH]1	587246827	OZANXRIYUBPSKV-YUMQZZPRSA-N	221.691	2.421	0	1	BEAF	
CC1(C)C=C[c-]2c(c3ccccc3nc2=O)O1	685935477	XQAWNSYENJGVIN-UHFFFAOYSA-N	226.255	2.498	0	1	BEAF	biogenic,in-vitro
CC(C)(O)[C@H]1Cc2cc(O)c(Cl)cc2O1	2356801333	RMTOIUQGNKAACC-SNVBAGLBSA-N	228.675	2.120	0	1	BEAF	
O=C1C=CC[C@H](C[C@H](O)/C=C/c2ccccc2)O1	13411177	VKRJUPIDWSWXJZ-NPUYYSGSSA-N	244.290	2.323	0	1	BEAF	biogenic,in-vitro
c1csc(CCN[C@@H]2CCc3n[nH]cc3C2)c1	26473353	JBGKPAYHRKFYTB-LLVKDONJSA-N	247.367	2.161	0	1	BEAF	
CC(=O)N1CCO[C@H]1c1ccccc1Cl	26723099	TWBIMTQARWCRSG-NSHDSACASA-N	225.675	2.217	0	1	BEAF	
COc1cncc(C2=C[C@@H]3C[C@@H](C2)CN(C)C3)c1	169295098	PMQMQOADOYNRNP-RYUDHWBXSA-N	244.338	2.445	0	1	BEAF	
C[C@@H](O)Cc1nc2ccc3c(c2[nH]1)CCCC3	586890689	LRAMWKCYMLHSAU-SECBINFHSA-N	230.311	2.365	0	1	BEAF	
CC(=O)N[C@@H]1Cc2c1nc1cccc3c1c2CC3	587211596	UPCTYNNAYPMHFJ-CYBMUJFWSA-N	238.290	2.067	0	1	BEAF	
CC(=O)NCCC1=CCc2ccc3c(c21)CCO3	22928	ZESOQCVBGGCKFO-UHFFFAOYSA-N	243.306	2.087	0	1	BEAF	
CCc1c(CN2CCN(C)CC2)csc1C	20514401	GTTKJKSRIRRTLO-UHFFFAOYSA-N	238.400	2.366	0	1	BEAF	
CC(C)[C@@H](N)[P@@](=O)(O)Oc1ccccc1	49073315	CYZYKWVIHYIFFS-JTQLQIEISA-N	229.216	2.192	0	1	BEAF	
OC/C=C/c1ccc2cc(F)ccc2n1	96937474	OOEKJDDEONGHIF-OWOJBTEDSA-N	203.216	2.379	0	1	BEAF	
COc1ccc2cc(C[C@H](O)[C@H](C)O)ccc2c1	141306189	MCZLAGYGEYMZAQ-BONVTDFDSA-N	246.306	2.133	0	1	BEAF	
O=C1C[C@H](O)C[C@@H](CCC2CCCCC2)O1	27109926	RHIBKORGKVCNTR-VXGBXAGGSA-N	226.316	2.413	0	1	BEAF	
N[C@H]1CCCO[C@H](c2ccc(Cl)cc2)OC1	28877620	JMDQMZBJDXIESB-RYUDHWBXSA-N	241.718	2.493	0	1	BEAF	
COC(=O)c1cccc2nc([C@@H](N)C(C)C)[nH]c12	587258710	JACUYBUHIVBQIR-JTQLQIEISA-N	247.298	2.005	0	1	BEAF	
Clc1cccc2c1nnn2CC1CC1	1857547663	CTRBGGCEZRMSJW-UHFFFAOYSA-N	207.664	2.495	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](CO)[C@@H](C)CC	2356538290	ZOKXIFXOULCJPE-CMPLNLGQSA-N	225.332	2.032	0	1	BEAF	
C[C@@H]1C=C2C(=O)OCC2=C[C@@]2(O)CC(C)(C)C[C@@H]12	2356721561	IVRYPTRDQJCUFA-MURWCNHISA-N	248.322	2.213	0	1	BEAF	
CC(=O)/N=c1\sc(C(C)(C)C)c(C)n1C	12729655	QNLZMFAQVAKRHZ-BENRWUELSA-N	226.345	2.140	0	1	BEAF	
CCCCNc1nc(N)nc2cc(OC)ccc12	205020995	UYGQEOOUGILJIQ-UHFFFAOYSA-N	246.314	2.433	0	1	BEAF	
CC[C@H](C)C(=O)[C@H]1CO[C@]2(C)OC[C@H]1[C@H]2C	206555292	LYIHRLYQELBUKR-FBUUZDRASA-N	226.316	2.247	0	1	BEAF	
Clc1nccc2nc(C3=COCC3)[nH]c12	586912585	INNJWIQAEUHZPH-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
Cc1cc2[nH]c(-c3csc(O)n3)nc2c(C)n1	587017017	HGCRWZPPBCAFLK-UHFFFAOYSA-N	246.295	2.404	0	1	BEAF	
C[C@H]1C[C@@H](C)Cc2nc3nc(O)nc(O)c3cc21	587561675	JVAKXJGBVAHIDV-RQJHMYQMSA-N	245.282	2.122	0	1	BEAF	
O=C1c2ccccc2CC[C@H]1n1cccn1	27331857	FRZYKJIDBSWXTM-GFCCVEGCSA-N	212.252	2.253	0	1	BEAF	
COc1ccc2c3c1CCN(C)C[C@H]3CC2	27719916	GANDSXBDUFPZDZ-LLVKDONJSA-N	217.312	2.213	0	1	BEAF	
CSc1nc([C@@H](O)c2ccco2)co1	40827672	ZPGIPBYUMGNMKD-MRVPVSSYSA-N	211.242	2.071	0	1	BEAF	
CC(=O)O[C@H]1C[C@@]2(C)O[C@@H](Cc3ccccc32)O1	102915061	XXWOJCKKEUPXBS-BFHYXJOUSA-N	248.278	2.110	0	1	BEAF	
CC1=CC[C@@]2(O)C(C)=CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238778432	QJTPPBNXSXWQNB-DKBOKBLXSA-N	248.322	2.211	0	1	BEAF	
Cc1nccc2[nH]c(C3CC4(COC4)C3)nc12	586915405	LWOOBWPSXPCPGK-UHFFFAOYSA-N	229.283	2.160	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1C(=O)N(C)C	587635961	VCXOEYXJJUTQDQ-UHFFFAOYSA-N	220.247	2.317	0	1	BEAF	
Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)cc1	28768066	KFKZDUNWUYMZTO-JSGCOSHPSA-N	237.343	2.121	0	1	BEAF	
CC(C)c1ccc(N2C[C@@H](CO)OC2=O)cc1	29406565	SGFYGQKZADTNPG-LBPRGKRZSA-N	235.283	2.128	0	1	BEAF	
O=C(OCc1cc(O)ccc1O)c1ccccc1	39204329	PVJKHIDRVLECSY-UHFFFAOYSA-N	244.246	2.455	0	1	BEAF	
Cc1cc(C)c2c(n1)N[C@@H](c1ccco1)NC2=O	40898351	MMGFDSOFAJGIFW-LLVKDONJSA-N	243.266	2.146	0	1	BEAF	
Nc1nccc(-c2c[nH]c3cc(F)ccc23)n1	138045337	NBDCETNQQITAPO-UHFFFAOYSA-N	228.230	2.346	0	1	BEAF	
O[C@@H]1CCCC[C@H]1N1C=N[C@@H](c2ccccc2)C1	169367326	UOSZMHCGVBXKIX-RBSFLKMASA-N	244.338	2.375	0	1	BEAF	
CSCC(C)(C)c1nc2c(N)ccnc2[nH]1	586968953	KSNMWUQBNGSGQE-UHFFFAOYSA-N	236.344	2.181	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@H](COc1cccnc1Cl)N2	1911578055	MXMPLQHDWVINAW-YGOYTEALSA-N	238.718	2.254	0	1	BEAF	
COc1cc(C=C[C@@H]2CCCN2)ccc1O	2356667852	SINQQIYBRFZEIU-NSHDSACASA-N	219.284	2.166	0	1	BEAF	
COc1ccc(-c2nc(N3CCCC3)no2)cc1	1650448	BSVZHUXWBDKTRR-UHFFFAOYSA-N	245.282	2.345	0	1	BEAF	
c1cc(N2CCCC3(CCNCC3)C2)ccn1	3955764	XPTSEPHTIHPTNN-UHFFFAOYSA-N	231.343	2.052	0	1	BEAF	
CN[C@]12CC[C@H](CN)C[C@H]1CCc1ccccc12	13832007	QIQULVBMGCYJCX-JGGQBBKZSA-N	244.382	2.423	0	1	BEAF	
CCCCCC(=O)N1C/C(=C(\C)CF)C1=O	26375711	QNGZXBAQGWHIJA-KTKRTIGZSA-N	227.279	2.222	0	1	BEAF	
Oc1nc2nonc2nc1-c1ccc(Cl)cc1	26836339	KBWYKFWBNMZKFR-UHFFFAOYSA-N	248.629	2.039	0	1	BEAF	
CCCCn1cnc2c(NC3CC3)ncnc21	26944521	ZUVDOVXTSJASJW-UHFFFAOYSA-N	231.303	2.201	0	1	BEAF	
Nc1ccc2cccc(OC[C@@H]3CCOC3)c2n1	28389905	TXSBSDLVHXCOIO-SNVBAGLBSA-N	244.294	2.232	0	1	BEAF	
NC(=O)c1ccccc1Nc1cccc(CO)c1	42922813	AUSGHKHOFYDADP-UHFFFAOYSA-N	242.278	2.021	0	1	BEAF	
Cc1c(C(F)(F)F)[n+](=O)c2ccccc2n1O	145067486	ALQIHAQCJNSWOI-UHFFFAOYSA-N	245.180	2.120	0	1	BEAF	
COC(=O)c1ccc(C(C)C)c(OC)c1O	238741565	RHHIGWXDYNQKCV-UHFFFAOYSA-N	224.256	2.311	0	1	BEAF	
CC1(C)C=Cc2nc3nc(O)nc(O)c3cc2C1	587561516	JBGWOIITPFAXDR-UHFFFAOYSA-N	243.266	2.032	0	1	BEAF	
C/C=C(\NC(=O)CCC1CCCCC1)C(=O)O	26023981	BEKHLEOLEYWIMJ-FUQNDXKWSA-N	239.315	2.452	0	1	BEAF	
Cc1nnc[n+]([O-])c1/C=C/c1ccc(Cl)cc1	34429074	PCSYOKLYRGWCPF-QPJJXVBHSA-N	247.685	2.242	0	1	BEAF	
Oc1ccc(-c2n[nH]c3c(O)cccc23)c(O)c1	58538460	OECXJDGEYSEAHN-UHFFFAOYSA-N	242.234	2.347	0	1	BEAF	
O=C1CCCC(=O)C1C(=O)CCc1ccccc1	101571181	ZUQGGYYTTZREMA-UHFFFAOYSA-N	244.290	2.127	0	1	BEAF	
CC(=O)O[C@H]1[C@H]2CC[C@H](N3CCCC3)[C@H]1CC2	169301353	CZWCEQDXTOFCIV-MQYQWHSLSA-N	237.343	2.203	0	1	BEAF	
C[S@@](=O)C[C@H](O)c1cc2ccccc2s1	198407551	QXDDHIXQGOUEKD-BJOHPYRUSA-N	240.349	2.313	0	1	BEAF	
CCCC/C=C\c1nc2c(O)ncnc2[nH]1	587964666	AVPOPRNWPDEZGL-WAYWQWQTSA-N	218.260	2.262	0	1	BEAF	
COc1c([C@H](N)N=O)cc(C)c2c1CCC2	958538202	HJAWZBBVEPTILT-GFCCVEGCSA-N	220.272	2.216	0	1	BEAF	
Cc1c(F)ccc2c1[C@](C)(CN=O)NCC2	962095319	WTEGPSHUCRIQNH-LBPRGKRZSA-N	222.263	2.261	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@]13CC[C@@]2(C)O3	2356648534	GWEJBJSCLWQCIU-NMAMFNKQSA-N	248.322	2.452	0	1	BEAF	
CN1C(=O)c2ccccc2N(C)c2ncccc21	5851915	MLWIUGGSNLPGMK-UHFFFAOYSA-N	239.278	2.440	0	1	BEAF	
CCC(=O)C[C@H](NC(=O)OC)c1ccccc1	7992423	HDKIORJTHPWJEX-LBPRGKRZSA-N	235.283	2.453	0	1	BEAF	
CC[C@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@H]23	13813620	BSRDYCVTHYSZET-BIAAXOCRSA-N	235.327	2.003	0	1	BEAF	
CCc1nc(C)c2c(=O)[nH]c3ccccc3n12	13824040	PBRFQQAUEOPPGQ-UHFFFAOYSA-N	227.267	2.047	0	1	BEAF	
COc1ccc(C(C)C)cc1[C@H]1OC(=O)NC1=O	27863556	YJHJMJZEMIDMID-LLVKDONJSA-N	249.266	2.126	0	1	BEAF	
O=C(Oc1cncc(Cl)c1)c1cscn1	40584783	CSEAAOWXHPFATP-UHFFFAOYSA-N	240.671	2.411	0	1	BEAF	
C=Cc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1	100056366	QSTBNXJNILHTMI-AVGNSLFASA-N	200.285	2.333	0	1	BEAF	
OCCNc1[nH]ccc2c3ccccc3nc1-2	101018469	JQCGVAGMMIPXMY-UHFFFAOYSA-N	227.267	2.072	0	1	BEAF	
Oc1ccc2ncn(-c3ccncc3Cl)c2n1	118269497	AJUQHXZKWJXMHZ-UHFFFAOYSA-N	246.657	2.175	0	1	BEAF	
CN1C[C@H]2Oc3cc(O)ccc3[C@@]23CCC[C@H]1C3	253688525	QDIFHGMUGAIVEJ-VQISRLSMSA-N	245.322	2.279	0	1	BEAF	
CC(=O)Nc1ccc(-c2cnc(O)c(O)c2)cc1	473249046	SATGNVDJCGBGLI-UHFFFAOYSA-N	244.250	2.118	0	1	BEAF	
Cc1cnc2[nH]c(C[C@@H]3CCC(=O)[C@H]3C)nc2c1	587961455	FZVGONIUROPNCM-UWVGGRQHSA-N	243.310	2.424	0	1	BEAF	
CC(C)CCCN1C(N(C)C)=NC[C@@H]1C	36386706	CRBULKFIQBYCHM-NSHDSACASA-N	211.353	2.044	0	3	BEAF	
CCCCN1[C@@H](C)C=C[C@@H](C)[S@@]1=O	17192503	DSCPEAOYVSQZFD-OPQQBVKSSA-N	201.335	2.099	0	1	BEAF	
Cc1[nH]cnc1Cn1ccc2ccccc2c1=O	26993318	JDTMFYJONPMSCF-UHFFFAOYSA-N	239.278	2.081	0	1	BEAF	
CSC(=O)c1cccc(C(=O)SC)n1	39402479	FBWNIIUWWWDZAR-UHFFFAOYSA-N	227.310	2.088	0	1	BEAF	
OC1(c2nnc(-c3cccnc3)[nH]2)CCCCC1	103175732	MQPFRHNHJXTXQG-UHFFFAOYSA-N	244.298	2.018	0	1	BEAF	
CC1(C)Cc2cc(CC(N)=O)cc(Cl)c2O1	169345397	GUBWIGYDETYALH-UHFFFAOYSA-N	239.702	2.081	0	1	BEAF	
Cc1cc(CCc2ccc(O)cc2)on1	299857815	DBFVDIDLZYGZHM-UHFFFAOYSA-N	203.241	2.474	0	1	BEAF	
O[C@@H]1CCc2c1nc1cccc3c1c2CC3	587215724	LYWQVHBPDDMHBQ-GFCCVEGCSA-N	211.264	2.313	0	1	BEAF	
CC(C)[C@H](N)c1nc2cncc(Cl)c2[nH]1	587259593	WZPGGVANTSZRJV-QMMMGPOBSA-N	224.695	2.267	0	1	BEAF	
N=C(O)n1nc2cc1Oc1ccc(F)cc1-2	587875121	NRTCPLNKNVRDAM-UHFFFAOYSA-N	219.175	2.136	0	1	BEAF	
Cc1cc(C)c2[nH]c(O)c(CC(=O)O)c2c1	957950252	VTTDCJAJIGAZMV-UHFFFAOYSA-N	219.240	2.117	0	1	BEAF	
Cc1cc(C(=O)CCCCCO)c(O)cc1O	1857615936	KLBWXKFWQHALGU-UHFFFAOYSA-N	238.283	2.142	0	1	BEAF	
COC(=O)CC=C1c2ccccc2[C@H](O)[C@@H]1C	1857622593	WXJPHQOFHTYCSW-YMTOWFKASA-N	232.279	2.316	0	1	BEAF	
CCC[C@@H]1CC=C[C@@H](O)CCOC(=O)C1	2356339942	CASPZVOADDYHKH-GHMZBOCLSA-N	212.289	2.047	0	1	BEAF	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@]2(C)C(=O)O	2356649095	ZCWCUBCSTGEOLQ-UPZJHPNMSA-N	210.273	2.103	0	1	BEAF	
CSc1c(Cl)[n+](=O)[nH]n1-c1ccccc1	377845643	LBBOCMDOSDFNJX-UHFFFAOYSA-N	242.711	2.095	0	1	BEAF	
CC1(C)CC(N)=N[C@@H]1Cc1ccccc1	27191074	NELNATVAZFBMQO-LLVKDONJSA-N	202.301	2.385	0	1	BEAF	
O[C@@H]1CCC2=C(C1)CN(C1CCCCC1)C2	169343120	JJCCLKZHOWCWKJ-CQSZACIVSA-N	221.344	2.476	0	1	BEAF	
Cc1cc([C@]2(C)COC(N)=N2)ccc1Cl	169698860	KVHSPHVJKLUCGO-NSHDSACASA-N	224.691	2.209	0	1	BEAF	
O=c1c(Cn2ccnc2)coc2ccccc12	653711621	ZIXRXPUFLIGPTM-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	
COC1=Cc2ccnc3c2[C@H]2[C@H]1N=C(C)N2C=C3	2356824169	GTDPSCDKMSGTNN-KBPBESRZSA-N	239.278	2.211	0	1	BEAF	
C1CCN2C[C@H]3[C@@H]4CCCCN4C[C@@H]3C[C@@H]2C1	4008746	ZMEWOHVYLPPUTG-XQLPTFJDSA-N	234.387	2.345	0	1	BEAF	
Cc1ccccc1-c1nc[nH]c1CC(=O)O	28710939	HIDCVRFHFILULB-UHFFFAOYSA-N	216.240	2.012	0	1	BEAF	
COc1cccc(CCN2CCCC2)c1	29130793	JLMYWUJQHKXCOU-UHFFFAOYSA-N	205.301	2.334	0	1	BEAF	in-vivo
CC(=O)N1C(=O)C=CC[C@H]1/C=C/c1ccccc1	299839204	XFNBGOIMESYXQV-VNDWYCCKSA-N	241.290	2.403	0	1	BEAF	
CO[C@H](C)c1ccc([C@H]2CCC(=O)O2)o1	2356544724	AJLZGQWGVBRJHY-GMSGAONNSA-N	210.229	2.365	0	1	BEAF	
COC1=CC(=O)O[C@H](c2cccc(OC)c2)C1	199228250	AYCCLPALXAEVMD-LBPRGKRZSA-N	234.251	2.214	0	3	BEAF	
CC[C@@H]1[C@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2	13657519	QEUYHXLQEGISHX-OASPWFOLSA-N	243.310	2.363	0	1	BEAF	
N=C(N)NCc1ccc2c(c1)Cc1ccccc1-2	28825483	HUJHBMIGNWCMJC-UHFFFAOYSA-N	237.306	2.241	0	1	BEAF	
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)[C@@]21CCC[C@H]1O	85545667	WYYLBHHFDCHFAL-BLUODKFWSA-N	224.344	2.335	0	1	BEAF	biogenic,in-vitro
Cc1cccc(Cc2n[nH]c3ncncc23)c1	95584732	RGHJRTSLPCFAQD-UHFFFAOYSA-N	224.267	2.252	0	1	BEAF	
Cn1ccc2c1C(=O)c1nccc3ccnc-2c13	211034942	MHOJOEZGHUAUBV-UHFFFAOYSA-N	235.246	2.180	0	1	BEAF	
OCc1cccc(-c2nc3ccc(O)cc3[nH]2)c1	586895003	KINDOFQLVFLCOL-UHFFFAOYSA-N	240.262	2.428	0	1	BEAF	
CC[C@@H](C)[C@]1(C)c2c(cnn2C)CCN1C	963954809	LVLWFLRKARTCMY-ZWNOBZJWSA-N	221.348	2.169	0	1	BEAF	
CC(=O)Nc1ccc(-c2cn3c(n2)CCC3)cc1	1857774373	MQCINXVRFIDBMO-UHFFFAOYSA-N	241.294	2.455	0	1	BEAF	
Clc1ccc(OCC[C@@H]2C[C@H]3C[C@H]3N2)cn1	1911570862	YVMHTPXPXBMVRH-IQJOONFLSA-N	238.718	2.254	0	1	BEAF	
COC(=O)c1c(O)ccc2c1C=CC(C)(C)O2	2356283963	ILWCOUVWALIPEV-UHFFFAOYSA-N	234.251	2.363	0	1	BEAF	
CC=CC=C1C=CC2=C1COC=C2C(=O)OC	2356806955	WBGVRUZJVIZHTE-UHFFFAOYSA-N	230.263	2.442	0	1	BEAF	
N=C(C=Cc1c[nH]c2ccccc12)NC(=O)O	2356808630	ZAFZWARWCLNNQD-UHFFFAOYSA-N	229.239	2.426	0	1	BEAF	
CC(C)N1Cc2cccc3nc(O)n(c23)C[C@@H]1C	6495331	GHPVDUQEBJCILW-JTQLQIEISA-N	245.326	2.354	0	1	BEAF	
CN(C)c1nc(-c2cn[nH]c2)c2sccc2n1	29047674	IKGOKLKEMKEDFN-UHFFFAOYSA-N	245.311	2.147	0	1	BEAF	
CSCCCCCCC[C@H](NO)C(=O)O	64624887	DPWLWTOLQTUIJL-VIFPVBQESA-N	235.349	2.122	0	1	BEAF	in-vitro
Cc1ccc([C@@]2(O)CN3CCCC[C@H]3CO2)cc1	299847183	VJUDGWAHUXTBMM-LSDHHAIUSA-N	247.338	2.025	0	1	BEAF	
C[C@@H](Cc1nc2ccc(Cl)nc2[nH]1)N(C)C	587192579	WAVPACZQOAZBGX-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
C[C@]1(C(=O)O)C=C(c2ccccc2Cl)NO1	957591882	VXXDYUQSLHTIES-LLVKDONJSA-N	239.658	2.059	0	1	BEAF	
c1ccc2nn([C@H]3CCCCO3)nc2c1	1648763	QPCLWGZYICOXBZ-LLVKDONJSA-N	203.245	2.130	0	1	BEAF	
CC(C)[C@@H](N)c1cccc(N2CCOCC2)c1	40974119	CWUIPIXTQOQATR-CQSZACIVSA-N	234.343	2.179	0	1	BEAF	
CC(C)[C@H](N)c1cccc(N2CCOCC2)c1	40977470	CWUIPIXTQOQATR-AWEZNQCLSA-N	234.343	2.179	0	1	BEAF	
CC/C=C\COCN1C=CN(C)/C1=C\N=O	135882314	SHSDJRPWCQAIRP-JHGYFVHDSA-N	223.276	2.211	0	1	BEAF	
C[C@H]1c2[nH]c3ccccc3c2C(=O)[C@H](O)[C@@H]1C	238776012	QCKVUTCVXGLZQC-OTPXZMOZSA-N	229.279	2.465	0	1	BEAF	
Cc1cc2[nH]c([C@](C)(O)C(C)C)nc2c(C)n1	586892964	YOSZNPGPYCFADI-CYBMUJFWSA-N	233.315	2.438	0	1	BEAF	
CC(=O)c1ccc2nc([C@@H](N)[C@H](C)F)[nH]c2c1	587125089	QWAMWXONTSRFGM-KGFZYKRKSA-N	235.262	2.123	0	1	BEAF	
Cc1cnc2[nH]c(C[C@H](C)CCC(=O)O)nc2c1	587963341	STWNDTMFTCWAJJ-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
COc1ccccc1/C=C/c1cc(=O)c(O)c[nH]1	1772638224	HCMXKTDNRFRRGO-VOTSOKGWSA-N	243.262	2.260	0	1	BEAF	
CC(C)[C@@H]1CC[C@@]2(C)O[C@H]1[C@@H](O)C(C)(C)O2	2356670538	RMSQWELHAFWDQP-WGBDABJCSA-N	228.332	2.324	0	1	BEAF	
CC1=C(N)N(CC(=O)c2ccc(C)cc2)[CH]C=C1	2356861838	IEWYKLJEVGHMHT-UHFFFAOYSA-N	241.314	2.402	0	1	BEAF	
Cn1nc(N)c2cc(-c3ccccc3)cnc21	13489633	NMRWJHKJBDKAHW-UHFFFAOYSA-N	224.267	2.218	0	1	BEAF	
CCCN[C@@H]1Cc2cc3nc(N)sc3cc2C1	13813253	BRWKJOUZUNEUTN-SNVBAGLBSA-N	247.367	2.345	0	1	BEAF	
NC[C@H]1CC[C@@]2(N)c3ccccc3CC[C@H]2C1	26158715	IVGRCHWIUFCWHC-WHOFXGATSA-N	230.355	2.162	0	1	BEAF	
O[C@H]1CCC2=C(C1)C[C@H](N1CCCCC1)C2	169343096	CKBBOXSCVJQABJ-KGLIPLIRSA-N	221.344	2.476	0	1	BEAF	
CC[C@H]1CCCc2cc3c(O)nc(O)nc3nc21	587562369	YGMMYDLHAGKTAF-ZETCQYMHSA-N	245.282	2.266	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2cncc(C)c2[nH]1	587786319	QAIBRXQNFFWVNS-MRVPVSSYSA-N	247.298	2.008	0	1	BEAF	
CC(C)C1=CC[C@H]2C(=O)O[C@@H]3CC(=O)CC[C@@]132	653810100	WHHFFVSVTJEMTQ-SCRDCRAPSA-N	234.295	2.254	0	1	BEAF	
NCc1cc2cc(-c3cncc(O)c3)ccc2[nH]1	1857587773	UETBHKZGJMFUJG-UHFFFAOYSA-N	239.278	2.394	0	1	BEAF	
NC[C@]1(CC(=O)O)CC[C@@H](Cc2ccccc2)C1	45392303	KLZGZONBEGYVSU-DZGCQCFKSA-N	247.338	2.449	0	1	BEAF	
CCCC[C@@H](O)/C=C/C=C/C(=O)NCC(C)C	238775408	FQISRHWNQFKXMA-UTGJNQKTSA-N	239.359	2.422	0	1	BEAF	
Fc1nc(Cl)ccc1-c1nc2cncnc2[nH]1	587178223	VUSZFYUWGOKJOG-UHFFFAOYSA-N	249.636	2.207	0	1	BEAF	
c1ccc2c(c1)CC[C@H]1CCNCCCN21	1772581710	HVGLAIHDNYRABY-ZDUSSCGKSA-N	216.328	2.191	0	1	BEAF	
CC1=NNC(=O)[C@@H](c2[nH]c3ccccc3c2C)C1	1857630134	CZXVFHFIEBVABZ-LLVKDONJSA-N	241.294	2.456	0	1	BEAF	
CC(=O)O[C@H](C)[C@@H](C)c1cc(O)cc(O)c1C	2356815524	CSNYQJREWSYZSM-VXNVDRBHSA-N	238.283	2.461	0	1	BEAF	
Clc1cccc2c1C[C@@]1(CC2)CNC=N1	19519	MVQIBSHUWQBNGM-LBPRGKRZSA-N	220.703	2.199	0	1	BEAF	
CN1CCO[C@H](c2ccc(Cl)cc2)O1	5542338	ZSGNXNQBXAYFSW-JTQLQIEISA-N	213.664	2.232	0	1	BEAF	
Cc1cc(C=O)nc(-c2cc(C)cc(C=O)n2)c1	35653948	JETWMBUYEUYMCD-UHFFFAOYSA-N	240.262	2.385	0	1	BEAF	
CC(=O)c1cc(C(=O)C(C)(C)C)c(=O)[nH]c1C	103276108	TYNLORPLNKBYKX-UHFFFAOYSA-N	235.283	2.115	0	1	BEAF	
N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(c1ccccc1)[C@@H]53	195494742	OPWWFTVBORMGFH-VANNOALNSA-N	237.346	2.413	0	1	BEAF	
C[S@](=O)C[C@@H](O)c1cc2ccccc2s1	198407588	QXDDHIXQGOUEKD-PSLIRLAXSA-N	240.349	2.313	0	1	BEAF	
CC(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1	587258788	KJXGXJXWYJPMCY-LBPRGKRZSA-N	231.299	2.421	0	1	BEAF	
CC1=NNC(=O)[C@H](c2[nH]c3ccccc3c2C)C1	1857630135	CZXVFHFIEBVABZ-NSHDSACASA-N	241.294	2.456	0	1	BEAF	
CC(C)=CCc1ccc2c(c1)NC(=O)[C@@H]2O	2356677682	VDXLXRFOBZYOIJ-GFCCVEGCSA-N	217.268	2.181	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2	13736099	JEZUFWYDKGYUCS-DGAVXFQQSA-N	245.322	2.084	0	1	BEAF	
CCC[C@H]1OCCC2(CCC(O)CC2)O1	14680430	WKBJUXWGTKOEAQ-CXQJBGSLSA-N	214.305	2.223	0	1	BEAF	
OCc1ccc(-c2nc3ccccc3[nH]2)nc1	27857982	UTGNYABDLMGVAE-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
C[C@@H](CC[C@H]1COC(N)=N1)c1ccc(F)cc1	117251312	GYQVMWKWLXILAG-CABZTGNLSA-N	236.290	2.423	0	1	BEAF	
C[C@@H]1NC[C@H](C(=O)O)c2c1[nH]c1ccccc21	238788913	XPQOARAAVQVKOK-CBAPKCEASA-N	230.267	2.000	0	1	BEAF	
C[C@@H]1OC[C@@H]2S[C@]3(CCO[C@@H]3C)S[C@@H]12	255983262	KKEFRICKADNKCV-CVPUBMOQSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
CN(C)C(=S)SC(=S)N1CCCCC1	1857630181	ATARWROPFLYUOS-UHFFFAOYSA-N	248.442	2.337	0	1	BEAF	
Cc1ccc(-c2c(N)nc3ncccn23)cc1	95569390	MJRQUTGJGFCCOE-UHFFFAOYSA-N	224.267	2.287	0	3	BEAF	
O=C1CCC[C@H]2[C@H]3CCCN4CCCC(=CN12)[C@@H]34	8681858	QIFZCGKECLUFGM-IPYPFGDCSA-N	246.354	2.139	0	1	BEAF	
C[C@H](C(=O)c1cccn1C)N1CCCCC1	13645943	XUNJRFJLOXYNRL-LLVKDONJSA-N	220.316	2.082	0	1	BEAF	
C[C@@H](c1cn(C)c2ccccc12)N(O)C(N)=O	13762770	LENVEWKCVMWJDA-QMMMGPOBSA-N	233.271	2.009	0	1	BEAF	
CC(=O)O[C@@H](C)[C@H](OC(C)=O)c1ccccc1	14652148	QGWDFOUZWCUWLS-ZANVPECISA-N	236.267	2.242	0	1	BEAF	
CCN(CC)c1cncc(OC[C@@H]2CCCN2)c1	64528149	JCSNYFJNEJBXBO-LBPRGKRZSA-N	249.358	2.059	0	1	BEAF	
CO[C@@H]1C=CC[C@H]1N(O)c1ccc(Cl)cn1	73168240	LCCBTBXAWAARLI-NXEZZACHSA-N	240.690	2.274	0	1	BEAF	
O=c1cc(COCc2ccccc2)occ1O	96272006	WEKMGZQDPVEWOJ-UHFFFAOYSA-N	232.235	2.062	0	1	BEAF	
Cc1ccccc1[C@@H]1NC(=S)N2CCCCN12	96282413	MDRSXWJOPJPTMI-GFCCVEGCSA-N	247.367	2.195	0	1	BEAF	
CC(=O)O[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C	238754106	BMWZYFCNOPNYRR-PTOFAABTSA-N	212.289	2.189	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2ccnc(O)c2[nH]1	586911588	LVUZBNAEAWLRAA-PSASIEDQSA-N	247.298	2.336	0	1	BEAF	
O=C(O)c1cc2nc(C3=COCC3)[nH]c2cc1F	586911847	AETUJRJKELUGIQ-UHFFFAOYSA-N	248.213	2.161	0	1	BEAF	
Cc1ccc(C2=C(O)C(=O)N3CCC[C@@H]23)cc1	1857651958	JDHZEJUTOYRQSC-NSHDSACASA-N	229.279	2.269	0	1	BEAF	
CC[C@@H](C)Cc1ccc([C@@H](C)O)oc1=O	2356791023	GHRCWDFWEDKXPY-RKDXNWHRSA-N	210.273	2.282	0	1	BEAF	
CC/C=C\C[C@@H]1[C@@H](O)CC[C@H]1CC(=O)OC	34146509	OOYCGMQJIWHWHA-FZHXTVGLSA-N	226.316	2.293	0	1	BEAF	
O=c1[nH]nc2c3c([nH]c4c(F)ccc1c43)CCC2	150190052	DJZURNHBTYEZHC-UHFFFAOYSA-N	243.241	2.032	0	1	BEAF	
CC(C)[C@H](N)c1nc2cc(Cl)cnc2[nH]1	587258852	MGTXRADQWFFGBQ-QMMMGPOBSA-N	224.695	2.267	0	1	BEAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(F)cnc2[nH]1	587961925	HFUZMQAXWRFASM-SFYZADRCSA-N	247.273	2.255	0	1	BEAF	
Cc1n[nH]c(C)c1-c1ccc2ncnc(O)c2c1	794670633	AWVMIBSJFWYLIQ-UHFFFAOYSA-N	240.266	2.342	0	1	BEAF	
CCCCNc1nc2ccccc2n2cnnc12	1857765431	PLUWRGMUUJOFOE-UHFFFAOYSA-N	241.298	2.490	0	1	BEAF	
OC[C@H]1C[C@H]2C=C[C@H]1N(Cc1ccccc1)C2	2356702649	NFUTWJHPLLOARB-RBSFLKMASA-N	229.323	2.055	0	1	BEAF	
C1=NC[C@@H](C[C@]23CCc4ccccc4[C@H]2C3)N1	13862126	UBVJBBCZXIOSMF-YUELXQCFSA-N	226.323	2.497	0	1	BEAF	
COc1c(Cl)ccc2c1[C@@H](C)NC(=N)N2	29131429	JBVXDZODHTVXQZ-RXMQYKEDSA-N	225.679	2.359	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCCO)O2	587405792	YKEWERVUUDPJLE-JTQLQIEISA-N	249.310	2.074	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C[C@H](O)C3=C(C)C(=O)O[C@@H]1[C@@H]32	2356720868	MAGOGQMIRPDQQJ-GHDIIZBXSA-N	248.322	2.211	0	1	BEAF	
O=C(O)C[C@H]1CCCc2ccccc2[C@H]1O	1482872	LVMKJEGBKLMTAR-MFKMUULPSA-N	220.268	2.147	0	1	BEAF	
Cc1ccc2c(cnn2C(=O)CCCC(=O)O)c1	6749990	CPSXLXYZWGNKAK-UHFFFAOYSA-N	246.266	2.240	0	1	BEAF	
Fc1ccc(Cn2cnc3ncncc32)cc1	13608593	HHFHQBHCANDNDB-UHFFFAOYSA-N	228.230	2.014	0	1	BEAF	
O=C1NCC=Cc2ccn(Cc3ccccc3)c21	72171001	LPJZFKALJNEOKG-UHFFFAOYSA-N	238.290	2.293	0	1	BEAF	
CC1=CC(=O)O[C@@H](C[C@@H]2CCCCN2C)C1	85662223	JFFVCKNYHMIHTF-NWDGAFQWSA-N	223.316	2.123	0	1	BEAF	endogenous,in-man
COc1cc2c(cc1OC)[C@@H]1NCCC[C@H]1C2	299831709	QNEFWYSQFKTFTK-LKFCYVNXSA-N	233.311	2.301	0	1	BEAF	
CCc1cc2c(O)nc(O)nc2nc1C(C)(C)C	587561339	OBPOCINDNRWOHI-UHFFFAOYSA-N	247.298	2.296	0	1	BEAF	
O[C@@H]1CC[C@H]1[C@H]1c2ccccc2-c2cncn21	1857602159	DDMGFAANFODMEJ-MRVWCRGKSA-N	226.279	2.224	0	1	BEAF	
O=C(O)[C@@H]1C=CCC2=Nc3ccccc3N[C@@H]21	2356343631	RMSOWPIMGWWPCR-PRHODGIISA-N	228.251	2.214	0	1	BEAF	
O=c1ccc2cc(/C=C/n3ccnc3)ccc2[nH]1	595909	ULTZJAJIZBBKSG-FNORWQNLSA-N	237.262	2.353	0	1	BEAF	in-vivo
CN1CC=C(n2ncc3ccccc32)CC1	13652382	HOVCSHAZPPGISS-UHFFFAOYSA-N	213.284	2.213	0	1	BEAF	
CC(=O)N1CCO[C@@H]1c1ccccc1Cl	26723092	TWBIMTQARWCRSG-LLVKDONJSA-N	225.675	2.217	0	1	BEAF	
COc1ccc2c(c1)CC[C@@H](n1ccnc1)C2=O	27407167	SNMZTDCRYVMSKU-CYBMUJFWSA-N	242.278	2.262	0	1	BEAF	
Cc1cc(C)cc(C[C@@H]2SC(=O)NC2=O)c1	72108584	HCBNBUGGNLNUTK-JTQLQIEISA-N	235.308	2.198	0	1	BEAF	
COc1cccc2nc(C[C@@H](C)N(C)C)[nH]c12	587189394	BVSLYYFOJRIKBT-SECBINFHSA-N	233.315	2.064	0	1	BEAF	
C=C(NC(C)=O)c1nc2cc(C)c(F)cc2[nH]1	587203929	QNBFLLVYDCHZKH-UHFFFAOYSA-N	233.246	2.117	0	1	BEAF	
NCc1cc(Oc2ccc3cc[nH]c3c2)ncn1	1857589846	BRHQSJMMEIOBJH-UHFFFAOYSA-N	240.266	2.209	0	1	BEAF	
C[C@H]1CN=C(N(C)C)N1CCC1CCCC1	36386710	YOSDDJALTTWSGB-NSHDSACASA-N	223.364	2.188	0	3	BEAF	
CC1(C)CCC[C@]12CCN1CC[C@@H]([N+](=O)[O-])[C@@H]12	5410056	OHLDARYZKQCYIP-NQBHXWOUSA-N	238.331	2.306	0	1	BEAF	biogenic
Fc1cc2c(cc1F)CC(C[C@H]1CN=CN1)C2	13862122	AFODDVAUCQPPQC-NSHDSACASA-N	236.265	2.070	0	1	BEAF	
CC[C@H](O)Cc1cc2ccccc2c(=O)o1	40392080	LVRJXZKFLHMXRP-JTQLQIEISA-N	218.252	2.106	0	1	BEAF	
COC(=O)c1cccc2nc(C3=COCC3)[nH]c12	586913946	WZORHEGARSXWGY-UHFFFAOYSA-N	244.250	2.111	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cncc(Cl)c2[nH]1	586916551	AICGNPGZENKVRB-RNHFCUEFSA-N	209.636	2.071	0	1	BEAF	
N[C@@H](Cc1cccc2ccccc12)N=O	957756805	QULQBFSRWZCQSM-GFCCVEGCSA-N	200.241	2.434	0	1	BEAF	
CO[C@@H]1CCc2oc3cc(C)cc(O)c3c(=O)c21	2356389415	USNDHKWGACQPGK-SECBINFHSA-N	246.262	2.441	0	1	BEAF	
CC(C)C(=O)OC[C@@]1(C)[C@H]2CC[C@@]1(C)[C@@H](O)C2	2356424615	XSAOBDHHWVZYKS-IMIFBBOLSA-N	240.343	2.373	0	1	BEAF	
CC(=O)Nc1cncc(-c2ccccc2F)n1	61896463	VFDQGEJEVQOFKJ-UHFFFAOYSA-N	231.230	2.241	0	3	BEAF	
CCC[C@@H]1C(=O)Nc2cccc3ncn(c23)C1=O	1654569	LRFRFKHDOCURQI-MRVPVSSYSA-N	243.266	2.045	0	1	BEAF	
O=C(O[C@H]1C[C@H]2CCC[C@@H]1N2)C1CCCCC1	26507521	MITFBVJTVLMZJU-AGIUHOORSA-N	237.343	2.393	0	1	BEAF	
CCCC(=O)O[C@H](C)OC(=O)C(C)(C)C	28121383	AQBKLIODEZKAFH-QMMMGPOBSA-N	216.277	2.265	0	1	BEAF	
CO/C(=C/C(=O)O)C1=C(C)SC(=O)C[C@@H]1C	85548438	ZXSCSEMRFMCCLV-YTDSJMIDSA-N	242.296	2.175	0	1	BEAF	
CC[C@@H](CO)NCCOc1cccc(C)c1C	142849988	XBNPFLLOKISGPP-ZDUSSCGKSA-N	237.343	2.043	0	1	BEAF	
CN(C)C[C@H]1Cc2cc(Cl)ccc2C1=O	299826786	OARIIJVXPKFZOU-SECBINFHSA-N	223.703	2.257	0	1	BEAF	
CC(C)Nc1nc(O)c2sccc2n1	299862275	MXIQKAABRGXHKU-UHFFFAOYSA-N	209.274	2.217	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2c(N)ccnc2[nH]1	586886713	CVPDBNPZSIVPSE-JVXZTZIISA-N	216.288	2.444	0	1	BEAF	
Nc1cccc(O)c1-c1nc2cccc(O)c2[nH]1	587249080	BBOFOYNXDFYLMH-UHFFFAOYSA-N	241.250	2.223	0	1	BEAF	
Cc1c(C(N)=O)[nH]c2cc(Cl)c(F)cc12	587630932	FGFNDSTVVGSMCA-UHFFFAOYSA-N	226.638	2.368	0	1	BEAF	
N[C@@H](N=O)c1ccc(OCc2cccnc2)cc1	957756835	SUOUFFYSCVLWDI-ZDUSSCGKSA-N	243.266	2.384	0	1	BEAF	
c1cc(-c2ccc3nccn3n2)c2cc[nH]c2n1	1240413888	QVTIEDAELODWLO-UHFFFAOYSA-N	235.250	2.273	0	1	BEAF	
CCCOCc1cnn(-c2ccccc2)n1	1857631953	ZRTVNDJCHLCECE-UHFFFAOYSA-N	217.272	2.194	0	1	BEAF	
CC(C)Cc1ccc2c3c1CCN3CCNC2	1911575001	WUQFMMIZXCMAAQ-UHFFFAOYSA-N	230.355	2.351	0	1	BEAF	
C/C=C/CN1CC=Nc2c(O)cccc2C1=O	5566336	VIRPWPOCYVJKLE-NSCUHMNNSA-N	230.267	2.126	0	1	BEAF	
c1ccc2c(c1)CCN=C2NCc1ccncc1	169330144	HNSICHHQQGFTQR-UHFFFAOYSA-N	237.306	2.174	0	1	BEAF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1ccccc1)[C@@H](C(=O)O)C2	169335583	HDWGDJFXSQUATO-RQJABVFESA-N	245.322	2.338	0	1	BEAF	
CC[C@H](C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587956711	VCMISBJXTDSZBJ-ZETCQYMHSA-N	245.282	2.407	0	1	BEAF	
CC(=O)[C@@H]1CO[C@@H](OCCc2ccccc2)[C@H]1C	2356620310	MLZLTBQEUUTTTP-NILFDRSVSA-N	248.322	2.443	0	1	BEAF	
Cc1ccc2c(c1)C=C(C[C@H]1CN=C(N)O1)CC2	13862081	BXHCOGBRUYEEON-AWEZNQCLSA-N	242.322	2.428	0	1	BEAF	
O=C1[C@H]2CC=CC[C@H]2N1Cc1ccccc1	28331338	DLPCTWLRLHIHDV-QWHCGFSZSA-N	213.280	2.364	0	1	BEAF	
Cc1noc2cc3c(cc12)[C@@H]1CNC[C@H]3C1	28528986	KGPHVDWVHJLNAH-DTWKUNHWSA-N	214.268	2.310	0	1	BEAF	
CN(C)[C@@H]1CCc2[nH]c3c(O)cccc3c2C1	39214091	LAZJAGJUGMYYKG-SECBINFHSA-N	230.311	2.292	0	1	BEAF	
CC1(C)[C@@H]2CC=C(CN3CCOCC3)[C@@H]1C2	102447791	PXWCYHMXKVZYPD-OLZOCXBDSA-N	221.344	2.311	0	1	BEAF	
C/C=C(/C)C(=O)OCC[C@H](C)OC(=O)C(C)C	238731016	BDTJNBVLLRMSAI-YAEJEKNGSA-N	242.315	2.474	0	1	BEAF	
Oc1cc(O)cc([C@@H]2Cc3c(O)cccc3O2)c1	238769533	CPXOZQYTSWWDTQ-AWEZNQCLSA-N	244.246	2.480	0	1	BEAF	
C[C@@H](O)Cc1nc2cc(Cl)c(F)cc2[nH]1	586889855	HQDYMLOXKFOHHP-RXMQYKEDSA-N	228.654	2.279	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2ncc[nH]c-2n1	586892719	VSFXOTUXIKWBEW-WRWORJQWSA-N	202.261	2.208	0	1	BEAF	
Oc1nc(O)c2ccc(C3CCCCC3)nc2n1	587561169	DQXOUHFORDVIRJ-UHFFFAOYSA-N	245.282	2.484	0	1	BEAF	
O=C1C(O)=C(c2cccs2)[C@H]2CCCCN12	1857768604	ZJISVWJMLOZTBJ-MRVPVSSYSA-N	235.308	2.412	0	1	BEAF	
Cc1cc(O)cc(O)c1-c1cc(O)c(C)c(=O)o1	2356322982	FHDZUQINEDSCHE-UHFFFAOYSA-N	248.234	2.040	0	1	BEAF	
COC1=CC(=O)OC1=C(OC)c1ccccc1	2356580865	CVVJKMHDDJCIGC-UHFFFAOYSA-N	232.235	2.089	0	1	BEAF	
CN(C)C1=NCCN1CC1CCCCCC1	36386690	UMZMXOJATCMCEF-UHFFFAOYSA-N	223.364	2.190	0	3	BEAF	
C/C=C(\NC(=O)C1(C)CCCCC1)C(=O)O	26024294	PIWXTHDWSVPQGQ-OQFOIZHKSA-N	225.288	2.061	0	1	BEAF	
C[C@H](NC(C)(C)C)[C@@H](O)COc1ccccc1	28229046	BWOFUFOPJQMSMN-AAEUAGOBSA-N	237.343	2.203	0	1	BEAF	
NC(=O)c1cc2c(s1)-c1ccccc1OCC2	114980068	ZQEQNHSWBRCISB-UHFFFAOYSA-N	245.303	2.449	0	1	BEAF	
COc1c(CO)cc(O)c2c(OC)cccc12	143756911	AFQIZBANYOXQAB-UHFFFAOYSA-N	234.251	2.055	0	1	BEAF	
COc1cc2c(CCNC(C)=O)c[nH]c2cc1C	169339717	BVTKDGMDOKNESX-UHFFFAOYSA-N	246.310	2.164	0	1	BEAF	
N=c1cc2nc(-c3ncccc3Cl)[nH]c2c[nH]1	587065222	MNZZAFKBBRMJNC-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN=O)O2	587385233	CFTLZHLSQJEGPM-LBPRGKRZSA-N	234.255	2.068	0	1	BEAF	
CCC=CC[C@@H]1[C@@H](O)CC[C@H]1CC(=O)OC	2356565094	OOYCGMQJIWHWHA-SRVKXCTJSA-N	226.316	2.293	0	1	BEAF	
CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1	216317549	FBAUZMXPJJBDMQ-BQYQJAHWSA-N	237.686	2.167	0	1	BEAF	
c1cncc([C@H]2[C@H]3C[C@@H]4C[C@H](C3)CN2C4)c1	263620559	INDYXBQOPZTSTJ-XCCSTKFXSA-N	214.312	2.484	0	1	BEAF	in-vitro
COC(=O)c1ccc2c(c1)[C@@H](O)CC(C)(C)O2	2356865773	WMJRYJMIXNSYGW-JTQLQIEISA-N	236.267	2.068	0	1	BEAF	
CNC(=O)/C(C)=C/c1c[nH]c2ccccc12	103271115	LCWRGAFYXCKWRH-VQHVLOKHSA-N	214.268	2.317	0	1	BEAF	
COc1cc(CCc2cc(C)no2)ccc1O	299869473	URXGKKXXAQOTRL-UHFFFAOYSA-N	233.267	2.482	0	1	BEAF	
CC(C)[C@](C)(O)c1nc2cc(Cl)cnc2[nH]1	586885949	DNHJGXSKWSLVIU-NSHDSACASA-N	239.706	2.475	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cocn1)O2	587395545	QTGZMIPNIRFNRL-LBPRGKRZSA-N	244.250	2.272	0	1	BEAF	
COc1cc2c3c(c1)OC1(CC(F)C1)[C@@H](C2)C3=O	587427524	JIIGQJZZEWMHJQ-CFEOFWIRSA-N	248.253	2.313	0	1	BEAF	
C[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3	587528645	DERHTULCJUHQNR-HNNXBMFYSA-N	246.306	2.282	0	1	BEAF	
CC[C@@H](C)Oc1ccc(F)c(C(N)=O)c1F	1772628571	BWXFTKUGFCEJBL-ZCFIWIBFSA-N	229.226	2.241	0	1	BEAF	
COc1ccc(/C=C2\CCCOC2=O)cc1	1021393	TZQCWGJVIDIVCF-PKNBQFBNSA-N	218.252	2.416	0	1	BEAF	
C/C=C1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@@H](C)C2	3785210	PWWSISOORXDCMX-OOPVPQJQSA-N	244.338	2.077	0	1	BEAF	
CCCC[C@@]1(c2ccc(C)cc2)NC(=O)NC1=O	13761053	MPVAUBUISPJQRU-AWEZNQCLSA-N	246.310	2.220	0	1	BEAF	
CC(=O)N1C[C@H]2CC[C@](C)(C1)c1ccc(O)cc12	100783893	FHWCKPVCLXAMKD-IAQYHMDHSA-N	245.322	2.389	0	1	BEAF	
C[C@H]1OC[C@@H]2S[C@@]3(CCO[C@@H]3C)S[C@H]21	100825935	KKEFRICKADNKCV-ZJDVBMNYSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
COCc1ccc([C@@H]2CCC[C@@H]2C(=O)O)cn1	72284199	KHBOCGSAHSATKD-RYUDHWBXSA-N	235.283	2.196	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H]2C[C@H]1N(Cc1ccccc1)C2	103017540	XFDLNDUXOKYOCU-RBSFLKMASA-N	245.322	2.213	0	1	BEAF	
CCO[C@H](O)/C=C/C=C\CCCC(C)=O	238788393	LKYPGHVBAHETHH-KGICLQCJSA-N	212.289	2.213	0	1	BEAF	
N[C@H]1CCCn2nc(COc3ccccc3)cc21	299838186	MABXCUBNFHPRFM-ZDUSSCGKSA-N	243.310	2.256	0	1	BEAF	
Cc1nccc2[nH]c(C[C@@H]3CCC(=O)[C@H]3C)nc12	587963798	TVAAYVHNEQAVIF-WPRPVWTQSA-N	243.310	2.424	0	1	BEAF	
COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C2	2356376550	USOCQJURZDCWPN-RXMQYKEDSA-N	242.658	2.156	0	1	BEAF	
CC1=C[C@@H]2OC(=O)[C@H](O)[C@H]2CCC(C)=CCC1	2356723976	YLFLRVPDURMLDO-RWMBFGLXSA-N	236.311	2.356	0	1	BEAF	
Cc1cc2c([C@@](C)(O)CO)ccc(C)c2cc1O	13381370	NUGNBKUCKSHEKS-HNNXBMFYSA-N	246.306	2.362	0	1	BEAF	biogenic
CN(C)CCN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C	19634270	WVLFFSJUSYPZAZ-KBPBESRZSA-N	236.403	2.472	0	1	BEAF	
CCCCOc1cccc([C@H]2CNC(=O)C2)c1	29227223	KHMXCGYQGBEUOJ-GFCCVEGCSA-N	233.311	2.469	0	1	BEAF	
Cc1cc(C2=C[C@H]3CC[C@@H](C2)N3C)on1	29471392	ILQLIERRCNKFIW-MNOVXSKESA-N	204.273	2.233	0	1	BEAF	
Cc1cnccc1Cn1ccnc1[C@H]1CCOC1	71575726	TWTBHONUHCBVID-ZDUSSCGKSA-N	243.310	2.139	0	1	BEAF	
CC(C)[C@H](/C=C/[C@H](C)O)CC[C@H](C)O	238770491	HMZLNIZXLROVRY-VNNQGHAXSA-N	200.322	2.357	0	1	BEAF	
c1cc2c3c(c4c(nc3c1)CCOCC4)CC2	587215101	BKTBEDLHLVENGS-UHFFFAOYSA-N	225.291	2.449	0	1	BEAF	
CC[C@@H](C)c1nc2cc(N)c(N)cc2[nH]1	587954832	COEGGXCWGWMTNH-ZCFIWIBFSA-N	204.277	2.241	0	1	BEAF	
CC1=C(C=C[C@@H](C)O)C(C)(C)C[C@@H](O)C1	2356616897	JUFKQNCQDFHWFD-MNOVXSKESA-N	210.317	2.421	0	1	BEAF	
CC1=CCC[C@]2(C)[C@H]1C(=O)O[C@H]2[C@H]1CCOC1	59587472	MGOHNNAUIAYTFA-KZVDOYCCSA-N	236.311	2.311	0	1	BEAF	biogenic,in-vitro
COC(=O)c1coc(Cc2ccccc2)cc1=O	73109167	QTNLPWNQLKXVJK-UHFFFAOYSA-N	244.246	2.017	0	1	BEAF	
COC(=O)c1cccc2c(N=O)c(O)[nH]c12	100381919	MLALQYJUOJFTMS-UHFFFAOYSA-N	220.184	2.058	0	1	BEAF	
Cc1ccc2oc3nnnc-3c(O)c2c1C	101267220	DJTJQGKKAZDYBF-UHFFFAOYSA-N	215.212	2.045	0	1	BEAF	
COC(=O)CCCCCCC=CC(=O)O	2356631101	PAZIVHODBVDWOT-UHFFFAOYSA-N	214.261	2.141	0	1	BEAF	
CC(C)Oc1ccc2c(c1)[C@H](O)[C@@H](N)CCC2	26645658	SIDIHZUNMAKELI-KBPBESRZSA-N	235.327	2.171	0	1	BEAF	
C[C@H]1CCCn2c1nc1c(c2=O)CCCC1	29325547	BVFLPWVDXRKAAA-VIFPVBQESA-N	218.300	2.019	0	1	BEAF	
O=C1CNc2cc(-c3cccnc3)ccc2N1	117418352	VYEXMRMIGUHUSB-UHFFFAOYSA-N	225.251	2.113	0	1	BEAF	
NC1CCC(N[C@H]2C[C@@H]2c2ccc(O)cc2)CC1	149621927	OBDZEWSPDTWTEU-VHMBPLKRSA-N	246.354	2.108	0	1	BEAF	
CCC1(CC)NC(=S)N(Cc2ccccc2)N1	1772654480	KQJPIUQARUOWIL-UHFFFAOYSA-N	249.383	2.398	0	1	BEAF	
CN(C)[C]1C=CN(CC(=O)c2ccccc2)C=C1	2356821010	IFCWWDCMCWWTAM-UHFFFAOYSA-N	241.314	2.306	0	1	BEAF	
Clc1nccnc1C1=C[C@H]2CC[C@@H](C1)N2	13519441	LXLWXAOTFOBSTC-BDAKNGLRSA-N	221.691	2.038	0	1	BEAF	
COc1cc([C@H]2CCCN2C)ccc1O	28108462	MKNJAVPDWZKCHO-SNVBAGLBSA-N	207.273	2.168	0	1	BEAF	
CCCc1nc(C)c2c(CC)nnc(S)n12	29462446	CBBRAOMCMAZPCF-UHFFFAOYSA-N	236.344	2.236	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]2CC[C@H]1N2C	100805949	ODWJKBSYGHJPOP-MQYQWHSLSA-N	245.322	2.036	0	1	BEAF	
CCc1c(C)n(CCC(N)=O)c2ccccc12	147927530	SJXWLWADXCNSBM-UHFFFAOYSA-N	230.311	2.388	0	1	BEAF	
Cc1cc2nc(C[C@@H](C)O)[nH]c2cc1C	586892523	RJQRBNQDZRRGJS-SECBINFHSA-N	204.273	2.103	0	1	BEAF	
Nc1ccc2cc(C3OCCCO3)ccc2n1	13584281	QTYSUHTYOLPZNR-UHFFFAOYSA-N	230.267	2.253	0	1	BEAF	
COc1c(CO)cc(O)c(C(C)C)c1OC	14588667	SVFXUVRUCMSTSB-UHFFFAOYSA-N	226.272	2.025	0	1	BEAF	
CC(C)=CCC/C(C)=C/Cc1nnn[nH]1	29126339	HVYLYMAMVAKYTI-JXMROGBWSA-N	206.293	2.435	0	1	BEAF	
COc1ccc(/C=C/[C@H]2CC=CC(=O)N2)cc1	84708910	NKJJEOXUSOOXBM-FZKGZDJFSA-N	229.279	2.153	0	1	BEAF	
C[C@H]1O[C@@]2(C)C=CCC(C)(C)C2=C[C@H]1O	85700602	ULAJGYNCWKGREU-BREBYQMCSA-N	208.301	2.437	0	1	BEAF	in-man
O=C1N/C(=C/C2CC2)C(O)=C1c1ccccc1	100841323	KHVGGZXKDMOBFO-DHZHZOJOSA-N	227.263	2.379	0	1	BEAF	
COc1cc2c(cc1O)[C@@H]1CCCN1CC2	169309104	DWRNFZKLXGRMQH-NSHDSACASA-N	219.284	2.094	0	1	BEAF	
C[C@@H](O)C=Cc1cc2ccccc2c(=O)o1	2356654607	DTXUIAMWHHGGPB-SECBINFHSA-N	216.236	2.187	0	1	BEAF	
COC1=Cc2ccnc3c2[C@H]2[C@@H]1N=C(C)N2C=C3	2356824170	GTDPSCDKMSGTNN-KGLIPLIRSA-N	239.278	2.211	0	1	BEAF	
Cc1ccccc1C(=O)C1C(=O)CCCC1=O	100855601	ZGPNNJNODAAWSM-UHFFFAOYSA-N	230.263	2.116	0	1	BEAF	in-vivo
CC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccccc1	128067201	OWVPPXSCDGNWDE-NSHDSACASA-N	244.294	2.380	0	1	BEAF	
COSC(=O)c1cccc(C(=O)SC)n1	238743135	XPPYRVYJQXKVGP-UHFFFAOYSA-N	243.309	2.020	0	1	BEAF	
CCCCOC(=O)n1c(N)nc2ccccc21	299825301	BTBWEMPMGUDFEL-UHFFFAOYSA-N	233.271	2.403	0	1	BEAF	
Cc1ccc2nc(C[C@@H](C)N(C)C)[nH]c2c1	587192697	ZMNFZSNISHGVMZ-SNVBAGLBSA-N	217.316	2.364	0	1	BEAF	
CC[C@@H](C)c1nc2nc(Cl)c[nH]c-2n1	587955879	LRCWJDBUVMTZLE-RXMQYKEDSA-N	210.668	2.471	0	1	BEAF	
CC=C(C)[C@H]1OC(=O)C(C)(C)C(=O)[C@@H]1C	2356620776	FCTVAZHNKONSMQ-RKDXNWHRSA-N	210.273	2.109	0	1	BEAF	
O=C1C=CC[C@@H](C[C@H](O)/C=C/c2ccccc2)O1	13411172	VKRJUPIDWSWXJZ-HOQBHHMFSA-N	244.290	2.323	0	1	BEAF	
CCCN(c1ccncc1)n1cccc1C=O	13746006	AANHENKZGBGKHK-UHFFFAOYSA-N	229.283	2.375	0	1	BEAF	
O=c1c(CO)coc2c1CSc1ccccc1-2	28769340	UFZRQPKATGBDDR-UHFFFAOYSA-N	246.287	2.405	0	1	BEAF	
CCCn1nc(C)c(C(=O)c2cccs2)c1N	29208590	HSTUOHZATMPUJV-UHFFFAOYSA-N	249.339	2.476	0	1	BEAF	
O=c1[nH]ccc2c(NC3CCCCC3)ncnc12	95921424	FCTPOQHJQPWBOI-UHFFFAOYSA-N	244.298	2.063	0	1	BEAF	in-vitro
CCCc1cc(O)n(-c2ccc(C(=O)O)cc2)n1	103524244	DSUINTMOIZYFNG-UHFFFAOYSA-N	246.266	2.229	0	1	BEAF	
Cc1n[nH]c2ccnc(OC3CCC3)c12	145916902	CQHYLMYNXDBBAC-UHFFFAOYSA-N	203.245	2.198	0	1	BEAF	
N=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2	169295297	BUMBJLLNFQQQKG-KLVXDSBYSA-N	247.386	2.478	0	1	BEAF	
O=C1c2ccccc2[S@](=O)N1c1ccccc1	253898142	QOMHFTHJJLXALW-KRWDZBQOSA-N	243.287	2.370	0	1	BEAF	
CC(C)CCc1cc(OC(=O)N(C)C)no1	299865564	NWEGQJJDSSEJLX-UHFFFAOYSA-N	226.276	2.324	0	1	BEAF	
Cc1ccc2nc(-c3cccc(CO)c3)[nH]c2n1	586895415	ZWIXACPEPROWGY-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
COc1nccc2nc(COC(F)(F)F)[nH]c12	587122245	AZEYTJPUKCCKBK-UHFFFAOYSA-N	247.176	2.003	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2cc(C)cnc2[nH]1	587787955	YCMBTBRVOPWORR-MRVPVSSYSA-N	247.298	2.008	0	1	BEAF	
COC(=O)C[C@@H](c1ccccc1)[C@@H]1CCCCN1	13834836	UNZOEGHTYNNNEE-KBPBESRZSA-N	247.338	2.475	0	1	BEAF	
CN1CCC(c2cc(C(C)(C)C)nc(N)n2)CC1	40430250	ITSHNBQAFUWYQA-UHFFFAOYSA-N	248.374	2.166	0	1	BEAF	
Oc1ccc(-n2cc(-c3cccnc3)nn2)cc1	64560449	YGNSZPMASIQLDX-UHFFFAOYSA-N	238.250	2.035	0	1	BEAF	
CC[C@@H](C)c1nc2ccc(C(=N)N)cc2[nH]1	587955411	IVDMFBXHUNJUST-SSDOTTSWSA-N	216.288	2.360	0	1	BEAF	
C[P@](=O)(O)C/C(=C\c1ccccc1)C(=O)O	1772652838	WEOYUBPDZYMWRL-JXMROGBWSA-N	240.195	2.055	0	1	BEAF	
CC1=C2[C@H](C=C3C=CC[C@H](C)[C@]3(C)[C@H]2O)OC1=O	2356706087	REDCHDCEWXJRTR-BHCNVRCUSA-N	246.306	2.132	0	1	BEAF	
CC1=CC[C@H]2[C@H]3C(=C(C)C(=O)O[C@@H]13)[C@@H](O)C[C@H]2C	2356720870	MAGOGQMIRPDQQJ-NSPPNRBMSA-N	248.322	2.211	0	1	BEAF	
C[C@H]1CN=C(N(C)C)N1CC1CCCCC1	36386707	ARYHWRIITUJJPL-NSHDSACASA-N	223.364	2.188	0	3	BEAF	
COc1ccc(C2=NO[C@H]([C@@H]3CS3)C2)cc1	27517576	OIECLCCPLDUTRF-RYUDHWBXSA-N	235.308	2.304	0	1	BEAF	
CCCCNc1cncc(OC[C@@H]2CCCN2)c1	64528361	MTRLPURDJAKESO-LBPRGKRZSA-N	249.358	2.424	0	1	BEAF	
N[C@@H](c1ccsc1)c1nc2cccc(O)c2[nH]1	587025599	OPRIVBHWRPNPJI-JTQLQIEISA-N	245.307	2.378	0	1	BEAF	
CC[C@H]1C(=O)CC[C@]12NCCc1c(C)ccnc12	963070554	OCVGAUYGFKTRLG-WFASDCNBSA-N	244.338	2.120	0	1	BEAF	
CC[C@H](C)Oc1ccc(F)c(C(N)=O)c1F	1772628563	BWXFTKUGFCEJBL-LURJTMIESA-N	229.226	2.241	0	1	BEAF	
COc1cc2oc(C)c(C(=O)O)c2cc1O	42923113	PDAXSSFMRPJCNO-UHFFFAOYSA-N	222.196	2.154	0	1	BEAF	
O=c1ccn(-c2nccc3ccccc23)cc1O	653854373	BJNVFSFELJUUTA-UHFFFAOYSA-N	238.246	2.091	0	1	BEAF	
CC(C)C(=O)OC[C@]1(C)[C@H]2CC[C@@]1(C)[C@H](O)C2	2356424616	XSAOBDHHWVZYKS-UZGDPCLZSA-N	240.343	2.373	0	1	BEAF	
CCc1nc(C)c(-c2ccccc2)c(=O)[nH]1	8763081	IPQBVKLZYYDUBA-UHFFFAOYSA-N	214.268	2.308	0	3	BEAF	
C[C@H]1O[C@@H](C(C)(C)C)Cc2[nH]nc(O)c21	95603778	SXIZBRPIWZDGLC-HTRCEHHLSA-N	210.277	2.164	0	3	BEAF	
CN[C@@]12CC[C@H](CO)C[C@@H]1Cc1ccccc12	13826006	AKPWVFNIKACKQW-LNSITVRQSA-N	231.339	2.066	0	1	BEAF	
c1csc(CCN[C@H]2CCc3n[nH]cc3C2)c1	26473361	JBGKPAYHRKFYTB-NSHDSACASA-N	247.367	2.161	0	1	BEAF	
CC(C)[C@H]1SC(Nc2ccccn2)=NC1=O	28826748	MIDMNBLLSDSGQJ-SECBINFHSA-N	235.312	2.148	0	1	BEAF	
COc1ccc2c(c1)sc1c(N)ncnc12	95593802	VVWCXRHRBNPWHI-UHFFFAOYSA-N	231.280	2.435	0	1	BEAF	
C=C1NC(=O)C=C1c1cccc(Cl)c1	219023111	LGUJSNIFVQYJED-UHFFFAOYSA-N	205.644	2.367	0	1	BEAF	
Cc1cc2cccc(NCCCO)c2nc1O	473136125	XTLFAPIKBRISIJ-UHFFFAOYSA-N	232.283	2.043	0	1	BEAF	
Oc1nccc2nc(-c3occ4c3CCC4)[nH]c12	586904774	BACLJXKDXKGJHN-UHFFFAOYSA-N	241.250	2.412	0	1	BEAF	
CC=CC[C@H]1CC(=O)C[C@@H]1CC(=O)OC	2356769631	JYZHNYACTQVZBM-VHSXEESVSA-N	210.273	2.111	0	1	BEAF	
CCCN(C)C(=O)Oc1cccc(CCN)c1	13492324	PKCPZJFXQLSLLL-UHFFFAOYSA-N	236.315	2.028	0	1	BEAF	
CC1(C)C=C2C=C(CO)C3(CC3)[C@@](C)(O)[C@H]2C1	14516053	YEDYYAKSTVQMBN-JSGCOSHPSA-N	234.339	2.422	0	1	BEAF	endogenous,in-man
COc1cccc(OC[C@@H]2CCCN2C)c1	26383296	UXWRSTLOGBZMGL-NSHDSACASA-N	221.300	2.168	0	1	BEAF	
Nc1ccccc1-c1sc2cccc[n+]2c1O	29406078	VANOKHJKKHAEPW-UHFFFAOYSA-O	243.311	2.442	0	1	BEAF	
CCCC(=O)N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@H]35	195477169	PBKXDKBOHVPXKQ-XEAVTTIZSA-N	245.366	2.439	0	1	BEAF	
C[C@@H](O)CCCCCC/C=C/C(=O)O	219950361	OVBXHXJXSMZLSA-TTZKWOQHSA-N	200.278	2.349	0	1	BEAF	in-vitro
C=C/C=C\[C@@H]1OC[C@H](/C=C\C=C/C)[C@H]1O	238789432	DTLKTHCXEMHTIQ-JBQCVKTNSA-N	206.285	2.237	0	1	BEAF	
Cc1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1	473089749	LRZORSAMLJHLFQ-LBPRGKRZSA-N	239.278	2.244	0	1	BEAF	
O=C(O)[C@@H]1CCc2nc3cccc4c3c(c21)CC4	587215759	UQBUOBSXBBLDOG-SNVBAGLBSA-N	239.274	2.448	0	1	BEAF	
Oc1nc2ccnc(NCc3ccccc3)c2[nH]1	1857633730	MDYIYWAHILYCFF-UHFFFAOYSA-N	240.266	2.276	0	1	BEAF	
C[C@@H](O)C=C[C@@]1(C)C=CCC(C)(C)C1=O	2356390889	MGSBKWPNOWBJCU-ZWNOBZJWSA-N	208.301	2.485	0	1	BEAF	
CC[C@H](O)CCC=C[C@@H](C)CC(=O)OC	2356611593	CALVKRPXUXOBQH-MNOVXSKESA-N	214.305	2.293	0	1	BEAF	
CC(C)(O)[C@@H]1CC[C@@H]2CO[C@@]3(C)C=CO[C@@]23C1	2356753522	GDDABBOXGREHBN-RFHZTLPTSA-N	238.327	2.245	0	1	BEAF	
CO[C@H](c1ncc(CC(C)C)[nH]c1=O)C(C)C	2356803982	XQDFUPVITSTOSR-LBPRGKRZSA-N	238.331	2.312	0	1	BEAF	
O=C(OC[C@H]1CCN2CCC[C@H]12)c1ccccc1	5086275	AGMYGUKZAHBZSD-ZIAGYGMSSA-N	245.322	2.328	0	1	BEAF	biogenic
CC1(C)Oc2ccccc2[C@@H](N2CCCC2)[C@@H]1O	29348105	HCAJQUUPNFQABS-KGLIPLIRSA-N	247.338	2.355	0	1	BEAF	
CN(C)[C@H]1CCc2cc(Cl)c(O)cc2C1	29391451	KHXKCMUDKSZPMG-JTQLQIEISA-N	225.719	2.465	0	1	BEAF	
Cc1cc(CN2C=CC=C/C2=C/N=O)on1	212906314	ZOHVCZONXFYFJG-YFHOEESVSA-N	217.228	2.476	0	1	BEAF	
CC1=C[C@H](c2ccc(F)cc2)NC(=S)N1	473136919	VCEZKAIEWQQXRM-SNVBAGLBSA-N	222.288	2.248	0	1	BEAF	
FC(F)(c1ccccn1)c1nc2cccnc2[nH]1	587089973	JRLONAVVYIZXFF-UHFFFAOYSA-N	246.220	2.493	0	1	BEAF	
CC(C)=CCc1cc2c(O)nc(O)nc2nc1C	587560817	HACPGPNGKYIKKL-UHFFFAOYSA-N	245.282	2.253	0	1	BEAF	
CC(C)=CCOCN1C=CN(C)C1=CN=O	1857539341	FDNXQXCQFDDYKU-UHFFFAOYSA-N	223.276	2.211	0	1	BEAF	
C[C@H]1CCC(=O)c2cc(C(=O)O)cc(O)c21	2356819028	DYJUFZBKFKDQDT-LURJTMIESA-N	220.224	2.170	0	1	BEAF	
CCSC1=NCC(=O)N1c1ccc(F)cc1	22372	SISJWOJDAJFFDA-UHFFFAOYSA-N	238.287	2.281	0	1	BEAF	
CCCN1CCC[C@@H](c2cccc(C(N)=O)c2)C1	13738263	CJCQHAUDAPOVBD-CQSZACIVSA-N	246.354	2.375	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43	14586880	WLRHPKXUDFBEPM-XTWPYSKKSA-N	248.322	2.311	0	1	BEAF	
COc1cc(C[C@@H](C)N)c(OC)cc1CCF	27213550	QLENKWFQUHHBKZ-SECBINFHSA-N	241.306	2.106	0	1	BEAF	
O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1	28645447	VYNNWWZBPKXCNX-QLFBSQMISA-N	231.339	2.389	0	1	BEAF	
Cc1cc(C)cc(C[C@H]2SC(=O)NC2=O)c1	72108583	HCBNBUGGNLNUTK-SNVBAGLBSA-N	235.308	2.198	0	1	BEAF	
CC1(C)CC(/C=C/c2ccccc2)=[N+]([O-])[C@H]1O	95608629	MBXPTBYNGYQGCN-XEHSLEBBSA-N	231.295	2.399	0	1	BEAF	
Cc1cc([C@H]2C[C@H]3CC[C@@H]2C3)n(O)c(=O)c1	116408320	WBXDEEFCGDIKFC-AXFHLTTASA-N	219.284	2.298	0	1	BEAF	
CCCC(=O)c1cnn(-c2ccc(N)cn2)c1C	299831974	PHPYJOHCLXRRSL-UHFFFAOYSA-N	244.298	2.141	0	1	BEAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1	587235817	QEUJFYZSICLDMG-UWVGGRQHSA-N	243.310	2.029	0	1	BEAF	
CCC[C@@H]1CCc2cc3c(O)nc(O)nc3nc21	587562311	WBTJNCUZZDGRBV-SSDOTTSWSA-N	245.282	2.266	0	1	BEAF	
COc1c(O)cc(C)c2c(=O)cc(C)oc12	685935297	WXOAEIVDNGKROT-UHFFFAOYSA-N	220.224	2.124	0	1	BEAF	biogenic,in-vitro
Oc1ccc(Cn2cnc(F)c2)c2cccnc12	1857568761	XHVDVFNHQJLOBV-UHFFFAOYSA-N	243.241	2.324	0	1	BEAF	
CC(=O)[C@@H]1C[C@@H]2CCC[C@H](C)[C@]2(C)[C@H]1O	2356463266	VRCVCMMWHFGTOL-ALQCUDPJSA-N	210.317	2.399	0	1	BEAF	
CC(=O)c1ccc2c(c1)C[C@H](C)C(=O)N2C	383274	FJXQXDFDOBGEKQ-QMMMGPOBSA-N	217.268	2.044	0	3	BEAF	
COc1cc2c(cc1O)[C@@H](C1CC1)N(C)CC2	36376525	PJFBEFUOMRJACW-CQSZACIVSA-N	233.311	2.340	0	1	BEAF	
Cc1ccc(O[C@@H](C)c2nnn[nH]2)c(Cl)c1	95322193	NNUOJFFXGVDLHJ-ZETCQYMHSA-N	238.678	2.302	0	1	BEAF	
C[C@@H]1OC[C@H]2S[C@@]3(CCO[C@@H]3C)S[C@@H]12	100825937	KKEFRICKADNKCV-MBXMOIHESA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
Cc1ccc(-n2c(=O)[nH]c3cccnc32)c(C)c1	169316513	YBXJABFVQNKIKL-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
Cc1cnc2c(c1)[nH]c(=O)n2-c1ccccc1F	169316561	ASBFYQKBRAAYBV-UHFFFAOYSA-N	243.241	2.161	0	1	BEAF	
CSc1ccc(S[C@H]2CC(=O)N2)cc1	299866387	OTUBZGYWZILVJQ-JTQLQIEISA-N	225.338	2.347	0	1	BEAF	
CC(C)(C)[C@@H]1C=C(Br)NO1	957560888	CPQGHODSCSXPKO-YFKPBYRVSA-N	206.083	2.172	0	1	BEAF	
COc1ccc([C@@H]2NN=C3CCC[C@@H]32)cc1	1857545980	WSBFMKGCZLWAMM-AAEUAGOBSA-N	216.284	2.496	0	1	BEAF	
COC(=O)CC=C1c2ccccc2[C@H](O)[C@H]1C	1857622590	WXJPHQOFHTYCSW-LKFCYVNXSA-N	232.279	2.316	0	1	BEAF	
CC[C@H](Oc1c(C)cccc1C)C1=NCCN1	27704190	WPHKHVBMBVJDSQ-LBPRGKRZSA-N	232.327	2.463	0	1	BEAF	
Clc1cccc(N2CC[C@H]3CNC[C@H]32)c1	38157685	MEHULQRIVRWVSD-JOYOIKCWSA-N	222.719	2.138	0	1	BEAF	
Cc1cccc(C)c1Nc1ccc(=O)[nH]n1	103211284	ADBIZAROKSPVPM-UHFFFAOYSA-N	215.256	2.130	0	1	BEAF	
CCCC[C@]1(O)C(N)=Nc2ccccc21	299836409	ZWMOYEDFAHWSAP-GFCCVEGCSA-N	204.273	2.067	0	1	BEAF	
O=C1OCC[C@H]1c1cc2c3c(cccc3n1)CC2	587216268	YFEJYWPUPGEDQA-NSHDSACASA-N	239.274	2.364	0	1	BEAF	
CCc1[nH]c2cccc(F)c2c1-n1cncn1	587636169	TXCYDCRMIBHWQX-UHFFFAOYSA-N	230.246	2.450	0	1	BEAF	
CC1(C)OC(=O)N[C@H]1[C@H]1CC[C@H](CCN)CC1	958575120	RYVPYGDLJMTXJC-DCAQKATOSA-N	240.347	2.029	0	1	BEAF	
COc1cccc2c1[C@@H]1CC[C@@](N)(C2)C1	100681503	CJDASYDUZUAOHZ-ZWNOBZJWSA-N	203.285	2.216	0	1	BEAF	
CCOC(=O)Nc1nccc(-c2ccncc2)n1	169318167	HGINWUGLEDOTKN-UHFFFAOYSA-N	244.254	2.107	0	1	BEAF	
O[C@H]1CC[C@@H](c2nc3cc(F)cnc3[nH]2)CC1	586897771	DFKWXUZQOUTROI-OTSSQURYSA-N	235.262	2.116	0	1	BEAF	
CC1(C)OC(=O)C[C@H]1c1nc2cccc(O)c2[nH]1	586910334	OMVNPSSYGYOSEE-ZETCQYMHSA-N	246.266	2.078	0	1	BEAF	
CC[C@H](O)CCC=C[C@H](C)CC(=O)OC	2356611594	CALVKRPXUXOBQH-QWRGUYRKSA-N	214.305	2.293	0	1	BEAF	
CC1([C@H]2COC(=O)C2)SCCCS1	5742184	CLHPEMRNSBJEBR-SSDOTTSWSA-N	218.343	2.136	0	1	BEAF	
CSc1nsnc1C1=C(C)CCN(C)C1	13776787	ZFWDHAFFYWSZBL-UHFFFAOYSA-N	241.385	2.369	0	1	BEAF	
S=C1NC(=S)[C@@]2(CCCc3ccccc32)N1	26494176	YPRRUJLNQCXKKR-LBPRGKRZSA-N	248.376	2.023	0	1	BEAF	
CCCNc1cncc(N(C)CCC)c1CN	28116838	DDCUEBYJBWDGDD-UHFFFAOYSA-N	236.363	2.208	0	1	BEAF	
CCN[C@H]1CCc2ccc(OC)c(OC)c2C1	29214435	YCQIFXUHWHYOES-NSHDSACASA-N	235.327	2.171	0	1	BEAF	
O=c1[nH]cc(CCc2cccc(F)c2)cc1O	206320904	BJDATSIPGUEKKO-UHFFFAOYSA-N	233.242	2.005	0	1	BEAF	
CC(C)CCCc1ccc2c(O)nc(O)nc2n1	587561155	LWOOMQIXWVMYBC-UHFFFAOYSA-N	247.298	2.415	0	1	BEAF	
CCOC(=O)[C@@]1(C)CC[C@@]2(c3ccccc3)O[N@@]21	1857536564	AVOITBHUDXJYIJ-QLFBSQMISA-N	247.294	2.202	0	1	BEAF	
COc1ccccc1-c1ccc(NC(=N)N)nc1	1857744662	UXOHHJROWOJMCM-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
O=c1oc2cc(O)ccc2cc1-c1csnn1	6817348	IOQJSKYGWIPDJF-UHFFFAOYSA-N	246.247	2.017	0	1	BEAF	
Cc1ccn2c(CSC[C@@H](C)O)cnc2c1	26729427	GGMUAKYHHREGIY-SNVBAGLBSA-N	236.340	2.257	0	1	BEAF	
COc1ccccc1[C@H]1CC=CC(=O)O1	72122645	DBZFFFFNWQSTIE-LLVKDONJSA-N	204.225	2.239	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)N(C)CC2	95564597	VJLWVTVBSDRGMC-UHFFFAOYSA-N	234.299	2.129	0	1	BEAF	
Cc1cccc([C@H]2NC(=S)N3CCCCN23)c1	96921401	JWAHMUUEBIDOFL-LBPRGKRZSA-N	247.367	2.195	0	1	BEAF	
Clc1ccc(C2=C[C@@H]3CC[C@@H]2N3)cn1	102271939	RHTFAESMBKOKAX-WPRPVWTQSA-N	206.676	2.253	0	1	BEAF	
C=C(NC(C)=O)c1nc2c(C)ccc(C)c2[nH]1	587202975	JOKKOFIXDGGKAF-UHFFFAOYSA-N	229.283	2.287	0	1	BEAF	
CC[C@@]1(C(C)=O)CC(=O)c2cc(C)cc(N)c2O1	587403491	NMGPRYZXGDHEDH-AWEZNQCLSA-N	247.294	2.280	0	1	BEAF	
CC(C)[C@@H]1C=C[C@@](C)(O)C[C@H](O)CC(=O)CC1	2356430925	WJMUJYAERHXQEU-IACUBPJLSA-N	240.343	2.070	0	1	BEAF	
CC1=CC2=C[C@](C)(CO)C[C@@H]2[C@](C)(O)C12CC2	2356496259	HATGYIKPEPJDJM-IHRRRGAJSA-N	234.339	2.422	0	1	BEAF	
O=C1N=NC2=C1c1c3ccccc3c(O)n1CC2	6576380	GOSZMUKZLYAKJV-UHFFFAOYSA-N	239.234	2.454	0	1	BEAF	
CC(C)CCNC(=O)OCCCc1c[nH]cn1	13782935	HJKOKPJRUDWVNU-UHFFFAOYSA-N	239.319	2.115	0	1	BEAF	
O[C@H]1[C@H](O)c2ccccc2O[C@@H]1c1ccccc1	33832254	XIMADJWJJOMVID-QLFBSQMISA-N	242.274	2.215	0	1	BEAF	
Nc1ccccc1-c1ccc(C(=O)NC2CC2)[nH]1	42919828	KDMHJCMANBWHKV-UHFFFAOYSA-N	241.294	2.156	0	1	BEAF	
CCOc1ccc2c(c1CN=O)OCO2	169694429	NXAGBRVUTFJRIH-UHFFFAOYSA-N	209.201	2.080	0	1	BEAF	
CC(=O)Nc1nc2cc(F)ccc2s1	584905719	DPZGAHUPXGKUDW-UHFFFAOYSA-N	210.233	2.394	0	1	BEAF	in-vitro
CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(Cl)c2[nH]1	587234404	FKJDICQYTADHNN-NKWVEPMBSA-N	249.701	2.066	0	1	BEAF	
Cc1ccc(C)c2c(CC(=O)O)c(O)[nH]c12	957950234	FIBNGXREQUDIRJ-UHFFFAOYSA-N	219.240	2.117	0	1	BEAF	
CC(C)(C)CN1C(N)=NC[C@@H]1c1ccccc1	12727000	JKXZJGVTWINKSJ-GFCCVEGCSA-N	231.343	2.404	0	3	BEAF	
CNc1cncc(-c2cccc(C(C)=O)c2)n1	61905892	XHPZPAAFDNDWTE-UHFFFAOYSA-N	227.267	2.388	0	3	BEAF	
Cc1c(Nc2ncc[nH]2)ccc2nccnc12	20289	AEWIKTWIKIWVNJ-UHFFFAOYSA-N	225.255	2.405	0	1	BEAF	
Nc1ccc2nc3n(c2c1)C(=O)c1ccccc1-3	12940534	MMPOGAGHDUYVQF-UHFFFAOYSA-N	235.246	2.287	0	1	BEAF	
CC(C)Oc1ccc2c(c1)CC[C@]1(CN=CN1)C2	13743735	XXCYHDQGTVULPM-OAHLLOKOSA-N	244.338	2.333	0	1	BEAF	
Cc1ccc(C(=O)NN2CC=CCC2)cc1C	27765505	KVFHBPKYNIZWOA-UHFFFAOYSA-N	230.311	2.210	0	1	BEAF	
CCCc1nc(C)c2cnnc(SC)n12	29416795	YYGXMYJCZBEPQY-UHFFFAOYSA-N	222.317	2.107	0	1	BEAF	
CCOc1[nH]cnc2c3ccccc3nc1-2	100640902	HTVKDHIXPVGIPP-UHFFFAOYSA-N	213.240	2.461	0	1	BEAF	
Cc1cc(C(=O)O)cc2c1C(=O)C[C@@H]2C	473133713	BUJYPTZZUKLONY-LURJTMIESA-N	204.225	2.383	0	1	BEAF	
CC(C)CCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O	13461867	GDTDLFVRRJOGFD-OUAUKWLOSA-N	214.305	2.125	0	1	BEAF	biogenic
NC[C@H]1CC[C@]2(N)c3ccccc3CC[C@H]2C1	26158696	IVGRCHWIUFCWHC-CORIIIEPSA-N	230.355	2.162	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc[nH]c(=N)c2[nH]1	586893417	XNJAUOBSJJNUGE-KRTXAFLBSA-N	216.288	2.274	0	1	BEAF	
CC[C@]1(COC)CC(=O)c2cc(C)cc(N)c2O1	587399265	HYUJHDIJZHOUTL-CQSZACIVSA-N	249.310	2.338	0	1	BEAF	
CC1([C@@H]2COC(=O)C2)SCCCS1	1630764	CLHPEMRNSBJEBR-ZETCQYMHSA-N	218.343	2.136	0	1	BEAF	
Nc1ccc2c(=O)cc(-c3ccccc3)[nH]c2n1	13809324	JFABDXYOYFAMJL-UHFFFAOYSA-N	237.262	2.172	0	1	BEAF	
O=C(Oc1cc(=O)oc2ccccc12)C1CC1	13836342	OPBIHQGHWJGTFK-UHFFFAOYSA-N	230.219	2.108	0	1	BEAF	
CN1c2cccnc2N(C)c2cccnc21	28098083	URPPSPOFFNUDTA-UHFFFAOYSA-N	212.256	2.326	0	1	BEAF	
Cc1ccc(O[C@H](C)c2nnn[nH]2)c(Cl)c1	95322194	NNUOJFFXGVDLHJ-SSDOTTSWSA-N	238.678	2.302	0	1	BEAF	
C1=C(c2nc3cc4c(cc3[nH]2)OCCO4)CCO1	586912572	HRVDDAZRVRFMME-UHFFFAOYSA-N	244.250	2.095	0	1	BEAF	
CC1=CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12	2356501296	USNIKHVJRCUVQY-UKTARXLSSA-N	248.322	2.356	0	1	BEAF	
CO[C@H]1CC(=O)O[C@@H](C=Cc2ccccc2)C1	2356573752	ZPAJAUMVWJORSS-QWHCGFSZSA-N	232.279	2.420	0	1	BEAF	
CCCc1nsnc1C1=CCCN(C)C1	13456712	IBRIRWMKGZVKJO-UHFFFAOYSA-N	223.345	2.210	0	1	BEAF	
COc1ccc2ccc(=O)oc2c1CCC(C)=O	14618684	ASQKHPPHNCALAN-UHFFFAOYSA-N	246.262	2.323	0	1	BEAF	biogenic,in-vitro
CC1(C)[C@H]2C[C@]3(C)OC(=O)CS[C@H]3C[C@H]21	16030540	YOBUCQAMBRSDSP-ARHDFHRDSA-N	226.341	2.470	0	1	BEAF	
CN1CCC[C@H]1COc1ccc(F)c(F)c1	26381051	DMZIGVZLMDFYKV-VIFPVBQESA-N	227.254	2.438	0	1	BEAF	
CCc1ncn2nc(-c3ccccc3)cc2n1	26504571	LSFLROHHYQOPFL-UHFFFAOYSA-N	224.267	2.354	0	1	BEAF	
O=C1NC(=O)c2c1ccc1[nH]c3ccccc3c21	28568678	AGFYXNWRDSDSRA-UHFFFAOYSA-N	236.230	2.205	0	1	BEAF	in-vivo
c1ccc(CN2CCN=C2c2cccnc2)cc1	64728605	QCDNOTFCTZQPCL-UHFFFAOYSA-N	237.306	2.344	0	1	BEAF	
CC/C=C\CCCCOC(=O)[C@H](O)CC	95573493	VXKMBZXFWBAPKL-ISALQUGTSA-N	214.305	2.437	0	1	BEAF	
COc1cc2c3c(c1)O[C@H]([C@H]1C[C@@H]1C)[C@@H](C2)C3=O	587447834	WATQXFCGNKNEBR-UJWDVEGYSA-N	244.290	2.467	0	1	BEAF	
CCc1cc2c(O)nc(O)nc2nc1C(C)C	587562132	YYBAPBQEURQOBY-UHFFFAOYSA-N	233.271	2.122	0	1	BEAF	
C[C@H]1CN2CCNCc3cc(Cl)cc1c32	1911578310	NLLVNHYSTXTWTM-QMMMGPOBSA-N	222.719	2.367	0	1	BEAF	
N[C]1SC=CN1Cc1ccccc1F	2356870904	LPSZTNYCCUEJSK-UHFFFAOYSA-N	209.269	2.251	0	1	BEAF	
Cc1cc(=O)nc2n(Cc3ccccc3)[nH]cc1-2	103684565	IYBLDTQZOPHHJM-UHFFFAOYSA-N	239.278	2.033	0	3	BEAF	
CN1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1C2	13447564	JJGGJOXCHDPVTJ-YUTCNCBUSA-N	245.322	2.326	0	1	BEAF	
O=C(c1ccc2c(c1)CNCC2)C(F)(F)F	13518459	ZANSSYYYTZWEMO-UHFFFAOYSA-N	229.201	2.077	0	1	BEAF	
O=C1Nc2ccccc2/C1=C\[C@@H]1CCCCN1	27304499	USVIJHOZHRILPD-LZAIMSLLSA-N	228.295	2.164	0	1	BEAF	
Cn1c2ccccc2c2oc(CO)cc21	96917759	WEIYSOBWRIXROJ-UHFFFAOYSA-N	201.225	2.417	0	1	BEAF	
Clc1cc2c(cn1)[C@]1(CC2)C[C@@H]2CC[C@@H]1N2	100054805	KGAXYAAOVSKAEE-GAFUQQFSSA-N	234.730	2.443	0	1	BEAF	
C[C@@H]1OCOC[C@@H]1[C@H](c1ccccc1)N(C)C	299848327	CQWTUNAZBLBSGV-UBHSHLNASA-N	235.327	2.298	0	1	BEAF	
C[C@@H]1CCc2cc3c(O)nc(O)nc3nc2[C@@H]1C	587562208	RVOFPLHNKIFKJY-RNFRBKRXSA-N	245.282	2.122	0	1	BEAF	
CCC(CC)c1cnc2nc(O)nc(O)c2c1	587562256	UBIKGLIRMCXKED-UHFFFAOYSA-N	233.271	2.340	0	1	BEAF	
Cc1c(Cn2cncn2)[nH]c2cccc(F)c12	587636332	WLTBRNGAACRFFB-UHFFFAOYSA-N	230.246	2.255	0	1	BEAF	
C[C@H](N=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1	957687978	DQGDSRKKMPKCQW-CZEYKFRCSA-N	248.238	2.093	0	1	BEAF	
Clc1ccccc1-c1ccn2ncnc2n1	1857637118	MZHHMKHXEOBENB-UHFFFAOYSA-N	230.658	2.445	0	1	BEAF	
COC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1	13747227	WJZNCJIOIACDBR-KBPBESRZSA-N	247.338	2.394	0	1	BEAF	
Cc1[nH]c(=O)cc2c1C[C@H](c1ccncc1)CC2	27102171	DEDDWQBSSLVMOJ-GFCCVEGCSA-N	240.306	2.351	0	1	BEAF	
C[C@]1(/C=C/c2ccccc2O)C=CC(=O)O1	96921243	AIWSAAFXBSKSCY-CFNZNRNTSA-N	216.236	2.277	0	1	BEAF	
COc1ccc2nc(/C=C/CO)ccc2c1	96935453	JRNGURISZFJITB-NSCUHMNNSA-N	215.252	2.249	0	1	BEAF	
COC(=O)c1ccc2nc(C3=CCCC3)[nH]c2n1	586884097	NVYLJEVYDQPNOI-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
OCc1cccc(-c2nc3cc(F)cnc3[nH]2)c1	586895022	LEPFGGUTWPRAGJ-UHFFFAOYSA-N	243.241	2.256	0	1	BEAF	
Oc1ccc2nc(CCOCC3CC3)[nH]c2c1	587783262	KXCFVEFRPPIQAJ-UHFFFAOYSA-N	232.283	2.238	0	1	BEAF	
COc1c2c(cc3ccoc13)C=C[C@H](O)O2	2356565519	YXCORZFYRFZUOV-SECBINFHSA-N	218.208	2.165	0	1	BEAF	
O=c1ccc2c(-c3cccnc3)ccc(O)c2[nH]1	26493511	JPNBEZJWSKEHIX-UHFFFAOYSA-N	238.246	2.296	0	1	BEAF	
CC(=O)N1C[C@H]2CC[C@@](C)(C1)c1ccc(O)cc12	29203244	FHWCKPVCLXAMKD-ABAIWWIYSA-N	245.322	2.389	0	1	BEAF	
C/C(=C\c1cccc(Cn2ccnc2)c1)C(=O)O	36242085	KJCLUTMJNFMGRO-YRNVUSSQSA-N	242.278	2.419	0	1	BEAF	
Cc1ccc2nc(/C=C3\NC(=O)CS3)[nH]c2c1	103234145	LKPNZUIJYRXNSP-LFYBBSHMSA-N	245.307	2.033	0	1	BEAF	
O[C@H]1C[C@H]2C[C@H](C3CCCCC3)O[C@H]2O1	103293560	BTOOMMSARUJSAL-KKOKHZNYSA-N	212.289	2.037	0	1	BEAF	
Cn1nccc1-c1ccc2[nH]c(=N)sc2c1	473095203	XLHCOGAJPJDPML-UHFFFAOYSA-N	230.296	2.109	0	1	BEAF	
Cc1cccc2nc(-c3nn(C)c(O)c3F)[nH]c12	587156170	XTKMCKHSSZMZKC-UHFFFAOYSA-N	246.245	2.117	0	1	BEAF	
C[C@@H]1C[C@H](O)C2=C(COC2=O)C2=CC(C)(C)C[C@@H]21	1911573937	ISBUZHOECQSZDJ-LNLATYFQSA-N	248.322	2.213	0	1	BEAF	
CC(C)[C@@H]1C=C[C@@](C)(O)C[C@@H](O)CC(=O)CC1	2356430924	WJMUJYAERHXQEU-FPMFFAJLSA-N	240.343	2.070	0	1	BEAF	
CC(C)C=C1CN2CCC[C@H]2[C@](C)(O)C1	2356713949	XAXHWNNCXDDRBC-QWHCGFSZSA-N	209.333	2.188	0	1	BEAF	
Cc1nc(-c2ccccc2)n2c(S)nncc12	29414385	HUWFSZWQZSGNIM-UHFFFAOYSA-N	242.307	2.388	0	1	BEAF	
CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1	40892260	KMJHOPHIQOKJAB-HZMBPMFUSA-N	246.354	2.211	0	1	BEAF	
CC[C@]12CCN(C)C[C@H]1Oc1ccc(O)cc12	45318842	WYHZNSRQYYJYTK-ZIAGYGMSSA-N	233.311	2.137	0	1	BEAF	
Fc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1Cl	100047842	NRFLJMLBYYSXSW-XKSSXDPKSA-N	226.682	2.482	0	1	BEAF	
CCN(C(=O)COC)c1c(C)cccc1C	198995199	OPURHWVEAACERL-UHFFFAOYSA-N	221.300	2.303	0	1	BEAF	
N[C@@H]1CCc2cccc(-c3ccco3)c2CC1=O	473083100	MNAAHJHCEJIDPN-CYBMUJFWSA-N	241.290	2.332	0	1	BEAF	
CC(=O)O[C@H]1C[C@@H]2C[C@H]1N(Cc1ccccc1)C2	13456306	XFDLNDUXOKYOCU-ZNMIVQPWSA-N	245.322	2.213	0	1	BEAF	
CCCc1cc(C)nc2sc(C(N)=O)c(N)c12	45256192	DBJFACCSLIVTRL-UHFFFAOYSA-N	249.339	2.238	0	1	BEAF	
COc1cc2ccoc2cc1C(=O)CCO	199471822	XGQYMJRTEBDNND-UHFFFAOYSA-N	220.224	2.007	0	1	BEAF	
Cc1cccnc1CSc1c[nH]c(=O)c(O)c1	206403532	VENJDNJMVXEMCN-UHFFFAOYSA-N	248.307	2.076	0	1	BEAF	
Fc1ccc2c(c1Cl)N1CCNC[C@H]1CC2	1772581707	HOZXWTAUGLXWQL-SECBINFHSA-N	240.709	2.204	0	1	BEAF	
CC1=CC[C@](C)([C@]2(C)CCC(=O)O2)C[C@@H]1O	2356325786	ZZSQTJIXLRIEOU-DRZSPHRISA-N	224.300	2.189	0	1	BEAF	
CC[C@H](C(=O)O)c1c(C(=O)O)[nH]c2ccccc12	13821253	ZMLNABDKOZAIDQ-ZETCQYMHSA-N	247.250	2.444	0	1	BEAF	
Oc1cccc2ccc(CNC3CC3)nc12	15729200	CVSDDNAMSPFLTA-UHFFFAOYSA-N	214.268	2.192	0	1	BEAF	
C[C@@H]1CO[C@@]2(C)Oc3cc(O)cc(O)c3C[C@@H]12	169347782	JRVROSQSWLPQMV-IDALBHDPSA-N	236.267	2.031	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@H](CO)C[C@H](C)CC	2356324831	UIQVERVYMJRCAG-YPMHNXCESA-N	239.359	2.422	0	1	BEAF	
CC(=O)c1cc2c(cc1O)O[C@@H](C(C)C)[C@@H]2O	13305408	PGKKUWCFPBWXKF-OLZOCXBDSA-N	236.267	2.045	0	1	BEAF	biogenic
COc1ccc2c(c1)Cc1ccn(C[C@H](C)N)c1-2	13764843	XVGMZJHXUIXLJT-JTQLQIEISA-N	242.322	2.415	0	1	BEAF	
OCc1ccc([C@H]2CCCc3cncn32)cc1	13820298	HNWGYDJRCZATGH-CQSZACIVSA-N	228.295	2.301	0	1	BEAF	
CC(=O)Oc1cnc2c(OC(C)=O)cccc2c1	14684886	VUEFNAIEVNQHBS-UHFFFAOYSA-N	245.234	2.085	0	1	BEAF	
Clc1ccc(C2=C[C@H]3CNC[C@@H](C2)C3)nn1	95576379	BEXHXBAKDDOWBF-DTWKUNHWSA-N	235.718	2.143	0	1	BEAF	
CC[C@H](C)c1nc2ccc(C(=O)OC)nc2[nH]1	587955758	LLMGTYOOEHKIEO-ZETCQYMHSA-N	233.271	2.258	0	1	BEAF	
Cc1ccc2nc3c(cc2c1C)n(C)c(=O)n3C	13824615	PBOWJMPDKAAEDU-UHFFFAOYSA-N	241.294	2.042	0	1	BEAF	
CCN(CC)[C@H]1CCc2c(O)cc(O)cc2C1	29326377	KQIFUKFERNXZKC-NSHDSACASA-N	235.327	2.297	0	1	BEAF	
Cc1cccc(C)c1N1CN2CCC[C@@H]2C1=O	40834882	GKUMGUUVSHJTIU-GFCCVEGCSA-N	230.311	2.072	0	1	BEAF	
CCC/C=C/CCCOC(=O)[C@@H](O)CC	95580221	IWBYQFGEUBGPRO-MLRMMBSGSA-N	214.305	2.437	0	1	BEAF	
Cc1cc(=O)n(C(=O)/C=C/c2ccsc2)o1	98085593	SDCUBKAMYNLUND-NSCUHMNNSA-N	235.264	2.165	0	1	BEAF	
CN1CC(=O)Nc2ccc(-c3cccnc3)cc21	117029480	DLVDKSLOILJIGT-UHFFFAOYSA-N	239.278	2.137	0	1	BEAF	
Cc1cccc([C@@H](C2COCOC2)N(C)C)c1	169322976	DVOVTKRAMFAVDK-AWEZNQCLSA-N	235.327	2.218	0	1	BEAF	
Cc1cc2nc([C@@H](N)[C@H](C)F)[nH]c2cc1F	587122170	BROPTXVHFXRJQS-WKEGUHRASA-N	225.242	2.368	0	1	BEAF	
Cc1cc2[nH]c(-c3c[nH]ccc3=N)nc2c(C)n1	587249542	NVOZVNDUNHUCOW-UHFFFAOYSA-N	239.282	2.049	0	1	BEAF	
COCN1C(=CN=O)N(C)c2ccccc21	1857573476	WMVGJLOQFDXIBX-UHFFFAOYSA-N	219.244	2.112	0	1	BEAF	
C[C@@H]1O[C@H](C)[C@@]2(C)O[C@@]1(C)[C@@H](C)O[C@@H]2C	2356354204	HBDIROQUYXUXPI-UCFKJQRDSA-N	214.305	2.135	0	1	BEAF	
CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccccc1	61926189	JOGNJQAGTLLUSD-CQSZACIVSA-N	246.310	2.026	0	3	BEAF	
O=C(O)[C@H]1C=CC(OC(F)(F)F)=CC1	26251877	ANQBOYAJOZSCGI-YFKPBYRVSA-N	208.135	2.067	0	1	BEAF	
CC1(C)C(=O)Nc2cc3[nH]c(=S)[nH]c3cc21	29310795	SLFAQADGUSYODI-UHFFFAOYSA-N	233.296	2.455	0	1	BEAF	
CCN(C(=O)C(C)C)c1nc(C)c(C)o1	39246423	DGHQKDQZILYIOO-UHFFFAOYSA-N	210.277	2.300	0	1	BEAF	
CCCC1=NN(c2ccccc2)C(=O)CO1	95564028	SEDOETQCTYKXOP-UHFFFAOYSA-N	218.256	2.163	0	1	BEAF	
Cc1ccccc1CCc1c[nH]c(=O)c(O)c1	206399085	IQFVXXFWKKFBIZ-UHFFFAOYSA-N	229.279	2.174	0	1	BEAF	
COc1ccc(-c2cc(=O)cco2)c(OC)c1	238788747	NIJFHIUXCLUPEI-UHFFFAOYSA-N	232.235	2.324	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2c(F)cccc2[nH]1	587969756	WGEUCNGNJHWRMV-BHYIOOLYSA-N	232.214	2.356	0	1	BEAF	
CCc1cccc(N2CCNCC2)c1Cl	1857542838	CKRMQSOTIYEXQI-UHFFFAOYSA-N	224.735	2.312	0	1	BEAF	
CCSc1nsnc1C1=CCCN(C)C1	13456701	GHXWVRUTFAIAPR-UHFFFAOYSA-N	241.385	2.369	0	1	BEAF	
CCCNC(=O)Oc1ccc2c(c1)[C@@H](N)CC2	13492211	IRBMYPWDNDKKOG-LBPRGKRZSA-N	234.299	2.131	0	1	BEAF	
COc1cc(C[C@H](C)N)c(OC)cc1CCF	27213551	QLENKWFQUHHBKZ-VIFPVBQESA-N	241.306	2.106	0	1	BEAF	
FC(F)(F)[C@H]1C[C@H]2SC=C[C@@H]2CN1	29039131	GREAODPVGMEGMN-FSDSQADBSA-N	209.236	2.156	0	1	BEAF	
CCN1CCC[C@@H]2Cc3c(O)cc(O)cc3C[C@H]21	29568375	RSOPNNIYDLZPSY-QMTHXVAHSA-N	247.338	2.297	0	1	BEAF	
CCCC(=O)c1nnc2nccn2c1CCC	169347839	WIMVYTLBKOIDOD-UHFFFAOYSA-N	232.287	2.060	0	1	BEAF	
COc1ccc2nc([C@@H](O)CC(C)C)[nH]c2n1	586900307	DINUEPPYGNLBCB-VIFPVBQESA-N	235.287	2.046	0	1	BEAF	
O[C@H]1CCc2c1nc1cccc3c1c2CC3	587215726	LYWQVHBPDDMHBQ-LBPRGKRZSA-N	211.264	2.313	0	1	BEAF	
CC1=CCC[C@H]2CC3=C(CO)C(=O)OC3=C[C@@]12C	2356324988	LTYKNMYXRSIDAL-BONVTDFDSA-N	246.306	2.482	0	1	BEAF	
COC(=O)CCC[C@@H](CC(=O)OC)C(C)C	2356697328	DKMLRGPNHSVESG-JTQLQIEISA-N	230.304	2.165	0	1	BEAF	
Cc1nn2cnnc2cc1Cc1ccccc1	26282075	CULZREZUOYWCCG-UHFFFAOYSA-N	224.267	2.024	0	1	BEAF	
CC[C@@H]1c2cc(O)c(OC)cc2CCN1C(C)=O	40976937	NPRHNPPLQLNYHL-GFCCVEGCSA-N	249.310	2.257	0	1	BEAF	
C[C@@H](F)[C@@H](N)c1nc2cccc(F)c2[nH]1	587124339	NHBKWWFCLRGBRA-SVGQVSJJSA-N	211.215	2.060	0	1	BEAF	
CC[C@H](C)c1nc2ccnc(OC)c2[nH]1	587956220	OKGRJOGMJMPYQS-ZETCQYMHSA-N	205.261	2.480	0	1	BEAF	
CC(C)c1cc(C(=O)Nc2ncco2)no1	1772584366	IFZOBLYSLSBOEN-UHFFFAOYSA-N	221.216	2.038	0	1	BEAF	
CCOC(=O)[C@]1(C)CC[C@@]2(c3ccccc3)O[N@@]12	1857536581	AVOITBHUDXJYIJ-KKUMJFAQSA-N	247.294	2.202	0	1	BEAF	
C/C=C1\[C@@H]2C=C(C)C[C@@]1(O)c1ccc(=O)[nH]c1C2	26171779	VLDJFPSKQVMQSE-JRYCNTDSSA-N	243.306	2.031	0	1	BEAF	
C[C@@H]1CCCCn2c1nc1c(c2=O)CCCC1	29325504	WTJISCVMXYAYEA-SNVBAGLBSA-N	232.327	2.410	0	1	BEAF	
CO[C@H](CN(C)N)c1ccc2ccccc2c1	64499321	YJWVUCNSIKDYHG-CQSZACIVSA-N	230.311	2.333	0	1	BEAF	
O=C1c2ccccc2C2=Nc3ccncc3CN12	12940570	KIFUBCRGDIHAKS-UHFFFAOYSA-N	235.246	2.129	0	1	BEAF	
Nc1cccc2c1[C@@H]1CN[C@H]2[C@H]2CCC[C@H]21	27204137	VNZKKMGMOWIIAK-GRLOZPDXSA-N	214.312	2.427	0	1	BEAF	
CCC[C@H]1C[C@](CN)(CC(=O)O)C[C@@H]1C	33994221	WJNOBCDMBDCMNJ-NHCYSSNCSA-N	213.321	2.252	0	1	BEAF	
CNc1nc2ccc3oc(=O)ccc3c2s1	40976073	NGXVYGOSTMJAQZ-UHFFFAOYSA-N	232.264	2.444	0	1	BEAF	
COc1ccc(N[P@@]2(=O)NCCCO2)cc1	103202613	FCGWGKLTFFRPPL-MRXNPFEDSA-N	242.215	2.225	0	1	BEAF	
COc1cc2nc([C@@H](O)CC(C)C)[nH]c2cn1	586902102	YCGDWNZJOMRVRM-JTQLQIEISA-N	235.287	2.046	0	1	BEAF	
Cc1cc(C)n(Cc2cccc([C@H](N)N=O)c2)n1	957993397	BCVPOFDBRSOYAD-CYBMUJFWSA-N	244.298	2.272	0	1	BEAF	
Clc1ccc2c(c1)C[C@]1(CC2)CN=CN1	13743711	BZCNXOVTLIXDAQ-GFCCVEGCSA-N	220.703	2.199	0	1	BEAF	
CC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C	29042633	DVQXSZLFASOBJB-MNOVXSKESA-N	212.289	2.045	0	1	BEAF	
CSc1nnc(-c2nc3ccccc3[nH]2)o1	103285995	HCIKFRLMXKYDIO-UHFFFAOYSA-N	232.268	2.335	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2ccc(F)c(F)c2[nH]1	586916815	FRARCBUENRGEME-AJAUBTJJSA-N	210.183	2.301	0	1	BEAF	
C[C@@H]1CC[C@H]2C(C)(C)C(=O)[C@H]3C[C@@H](O)[C@@]12C3	2356348113	ZPXYQKMXCQAADS-SLVJWFQDSA-N	222.328	2.399	0	1	BEAF	
NC(=O)N(O)Cc1ccc(-c2ccccc2)o1	10360	HKSNDXSPNCTNCF-UHFFFAOYSA-N	232.239	2.217	0	1	BEAF	
C[C@@H](C(=O)Nc1nsc2ccccc12)N(C)C	40845570	LWRJRXZWFGBVHI-QMMMGPOBSA-N	249.339	2.185	0	1	BEAF	
CN(Cc1cc(O)n[nH]1)c1ccc(Cl)cc1	95585638	JMFFFMYWJVFCGB-UHFFFAOYSA-N	237.690	2.405	0	1	BEAF	
Cc1cc(C2=C[C@@H]3CC[C@@H](C2)N3C)on1	100994800	ILQLIERRCNKFIW-QWRGUYRKSA-N	204.273	2.233	0	1	BEAF	
CSc1n[nH]c2c3cc(C)ccc3nc-2n1	103520808	VFDCDSRRNLRYNK-UHFFFAOYSA-N	230.296	2.488	0	1	BEAF	
CC(C)(C)c1cccc2c1OS(=O)(=O)N=C2	584640454	KNWKJMVZYRURQB-UHFFFAOYSA-N	239.296	2.040	0	1	BEAF	
COc1cc(CN=O)cc(Br)c1O	957564528	NJTYMKBLZSCRQG-UHFFFAOYSA-N	246.060	2.430	0	1	BEAF	
Cc1c(F)ccc2c1[C@@H]([C@H]1[C@@H]3COC[C@@H]31)NCC2	962295239	CMNMVRCUJBHFOP-DRABBMOASA-N	247.313	2.213	0	1	BEAF	
O=C(c1ccc(NO)cc1)N1CCCCC1	1857556769	VIAKMEFVKAMUDR-UHFFFAOYSA-N	220.272	2.114	0	1	BEAF	
O=C(O)C[C@@H]1OCc2c1ccc(Cl)c2O	2356323838	FIBDEOAAVUUOQH-QMMMGPOBSA-N	228.631	2.092	0	1	BEAF	
CC(=O)O[C@H]1CCCC[C@@H]1N1CCCCC1	1720340	VNDGSLDSEDHJLE-STQMWFEESA-N	225.332	2.347	0	1	BEAF	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1Nc1ccccc1	3098047	RDNRYVQMJNDQST-RYUDHWBXSA-N	244.294	2.189	0	1	BEAF	
N#C[C@H]1C(=O)C=C(O)C[C@H]1c1ccccc1	3845950	DDTLDLNMDFJQSI-NWDGAFQWSA-N	213.236	2.325	0	1	BEAF	biogenic
CC(=O)NCC[C@H]1CCc2cc3c(cc21)OCC3	13491266	CMAHAUDQVSPPTI-LLVKDONJSA-N	245.322	2.178	0	1	BEAF	
CNC(=O)C12CCC3C[C@H](C[C@@H](C3)C1)C2	100813749	ZTXZYLSLWKJSFU-QRVCZOOMSA-N	207.317	2.339	0	1	BEAF	
O[C@@H]1CCC2=C(C1)C[C@H](N1CCCCC1)C2	169343094	CKBBOXSCVJQABJ-ZIAGYGMSSA-N	221.344	2.476	0	1	BEAF	
Cc1cc(Cc2ccsc2)n(O)c(=O)c1	299835107	KLMNUUYNQNSTQB-UHFFFAOYSA-N	221.281	2.046	0	1	BEAF	
Cc1cc2[nH]c([C@H]3CCOC3)nc2c(C)n1	586912102	QPYZCXPYRAQFSB-VIFPVBQESA-N	217.272	2.079	0	1	BEAF	
CN1Cc2cc(O)ccc2N(C)[C@@H]1c1cc[nH]c1	653722912	VCQQBALKFNTEFM-CQSZACIVSA-N	243.310	2.301	0	1	BEAF	
C[C@@H]1O[C@@H](C(C)(C)C)Cc2[nH]nc(O)c21	95603779	SXIZBRPIWZDGLC-POYBYMJQSA-N	210.277	2.164	0	3	BEAF	
c1ccc2nn([C@@H]3CCCCO3)nc2c1	5822721	QPCLWGZYICOXBZ-NSHDSACASA-N	203.245	2.130	0	1	BEAF	
OCc1cccc(-c2nc3ccccc3[nH]2)n1	27860811	FHTRYNZRHHCMDG-UHFFFAOYSA-N	225.251	2.117	0	1	BEAF	
CCCc1ncc2c(C)nnc(SC)n12	29413309	KBZXFIMFRNGMOZ-UHFFFAOYSA-N	222.317	2.107	0	1	BEAF	
CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1	95578687	PWXQAVZNBKKQOF-NWDGAFQWSA-N	214.312	2.437	0	1	BEAF	
CCn1c(NC(C)C)nc2ccsc2c1=O	299861662	IOVYDCDLLPOVTN-UHFFFAOYSA-N	237.328	2.298	0	1	BEAF	
O=C(O)c1cc(F)cc2nc(C3=COCC3)[nH]c12	586912703	KCPAGYTWSSBIFI-UHFFFAOYSA-N	248.213	2.161	0	1	BEAF	
Fc1cccc(-c2noc3c2CCNCC3)c1	1857753887	ZTTZUFKHTFZPNI-UHFFFAOYSA-N	232.258	2.169	0	1	BEAF	
Cc1nc(-c2ccccc2)c(O)cc1C(=O)O	1857766275	KOHQFAIUKOVQHD-UHFFFAOYSA-N	229.235	2.461	0	1	BEAF	
C[C@@H](O)CCCCC[C@@H]1CC=CC(=O)O1	6036360	CLTIBVYVKQWLQV-GHMZBOCLSA-N	212.289	2.189	0	1	BEAF	biogenic
O[C@@H]1C=Cc2cc3ccccc3cc2[C@H]1O	6118835	UJETWGFPSGKAAS-ZIAGYGMSSA-N	212.248	2.261	0	1	BEAF	biogenic,in-vitro
CCCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1	13452353	NRLIHXRPOFGROM-LLVKDONJSA-N	245.326	2.056	0	1	BEAF	
CCCCOc1nccnc1C1=CCCN(C)C1	13728552	CLUKDOZZXVYGII-UHFFFAOYSA-N	247.342	2.374	0	1	BEAF	
CC(=N)Nc1cccc(CSC(=N)N)c1	13780434	NREBOUIAMSLKKW-UHFFFAOYSA-N	222.317	2.222	0	1	BEAF	
NC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF	299851194	BAIWDRUPXKLWRT-SCZZXKLOSA-N	227.254	2.236	0	1	BEAF	
Sc1nc(S)c2nc(C3CCC3)[nH]c2n1	586883764	GKDVEPNOEFZXQI-UHFFFAOYSA-N	238.341	2.198	0	1	BEAF	
CC[C@H](C)c1nc2cc(OC)ncc2[nH]1	587956729	VNDDSGNILZMQLZ-ZETCQYMHSA-N	205.261	2.480	0	1	BEAF	
N[C@@H](N=O)c1ncc(C(F)(F)F)cc1Cl	957626656	HIKXBIZYMSBJHC-LURJTMIESA-N	239.584	2.478	0	1	BEAF	
N[C@@H](COc1ccc2ccccc2c1)N=O	957756760	NIHKOPFQHJYGGN-GFCCVEGCSA-N	216.240	2.270	0	1	BEAF	
O=C1C(O)=C(c2ccccc2)[C@H]2CCCCN12	1857651570	WMRIVHGKKULDAJ-LLVKDONJSA-N	229.279	2.350	0	1	BEAF	
O=C(CCCCO)c1ccc(O)c(Cl)c1	36386574	BQULKOJEAZGVIS-UHFFFAOYSA-N	228.675	2.391	0	3	BEAF	
CC(=O)O[C@@]1(C)CC[C@@H](C(C)C)C(=O)C1	14487951	HSDAHIORJOTSNZ-JQWIXIFHSA-N	212.289	2.333	0	1	BEAF	
C=Cc1cc(OC)ccc1CCC(=O)OC	14513150	JPWMMPGBDKWYPX-UHFFFAOYSA-N	220.268	2.444	0	1	BEAF	
O=C1CC2(CCCC2)C(=O)N1Oc1ccccc1	27109043	HEYPGCLCEUJKRF-UHFFFAOYSA-N	245.278	2.300	0	1	BEAF	
O=C1c2cc(Cl)ccc2OC[C@@H]1n1cccn1	27328007	CUPTVZUPARZQLT-JTQLQIEISA-N	248.669	2.353	0	1	BEAF	
Cc1ccc2c3c(cccc13)CN(C(=N)NO)C2	27765692	NSZHWSMCHVDZJJ-UHFFFAOYSA-N	241.294	2.377	0	1	BEAF	
C[C@H]1C(=O)S[C@@](C)(CC2CCC2)C1=O	169719281	UELGQCGMOREKAK-HQJQHLMTSA-N	212.314	2.414	0	1	BEAF	
NC(=S)c1cc(-c2ccc(O)cc2)ccn1	1857592164	QHPWOHGIRZLEBK-UHFFFAOYSA-N	230.292	2.088	0	1	BEAF	
COc1ccc(C=C2C=CC(=O)O2)cc1	2356371289	IVMVTSFHCWLPGI-UHFFFAOYSA-N	202.209	2.149	0	1	BEAF	
CN(C)C[C@@H]1CCC[C@H](O)[C@@H]1c1cccc(O)c1	2356855720	RSMYYINTIXFRCJ-AEGPPILISA-N	249.354	2.198	0	1	BEAF	
CCCC[C@H](N)C(=O)C[C@@H](CCCC)C(=O)O	58651013	DFDJIMIRUIFCBE-MNOVXSKESA-N	243.347	2.354	0	1	BEAF	in-vitro
Cc1cc(C)c2c(O)c3nnnc-3oc2c1C	100834547	MILMEWSOJVIPLE-UHFFFAOYSA-N	229.239	2.353	0	1	BEAF	
Cc1cc(C2C[C@H]3CC[C@H](C2)N3C)on1	100994825	ZSRQLZDKRRPZOL-GHMZBOCLSA-N	206.289	2.323	0	1	BEAF	
COC(=O)NC12C[C@@H]3C[C@H](CC(F)(C3)C1)C2	103013304	FNADVOSALLPLAC-WWAQEKKBSA-N	227.279	2.403	0	1	BEAF	
CCN1CCN2c3cccc4[nH]cc(c34)C[C@@H]2C1	118363997	GORHDCZLLBWZAU-GFCCVEGCSA-N	241.338	2.235	0	1	BEAF	
COc1ccc2c(c1)SN1CCCN=C21	299868654	SAYINCGNTQEOFZ-UHFFFAOYSA-N	220.297	2.168	0	1	BEAF	
O=C1N[C@@H](c2ccccc2F)Nc2ncccc21	473090290	OFUNSZSTCICZOT-LBPRGKRZSA-N	243.241	2.075	0	1	BEAF	
Clc1cncc2nc([C@H]3CCOC3)[nH]c12	586912987	YUSNXFOFJKQRLI-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
Oc1nncc2nc(/C=C\c3ccsc3)[nH]c12	587026371	UMWOXWLGGWXVRQ-UPHRSURJSA-N	244.279	2.290	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc[nH]1)O2	587397077	RTOVOUJVHBILQV-LLVKDONJSA-N	243.266	2.007	0	1	BEAF	
Cc1nccc2[nH]c(C[C@@H]3CCC(=O)[C@@H]3C)nc12	587963796	TVAAYVHNEQAVIF-SCZZXKLOSA-N	243.310	2.424	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2ncc(Cl)cc2[nH]1	587968656	NCWQBYRDUDTEPN-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
COc1cccc2c1N[C@H](C(=O)O)[C@H]1CCC[C@H]21	1911582960	BGTVMDCLIVIRLC-DVYJOKAKSA-N	247.294	2.458	0	1	BEAF	
O=c1[nH]c(-c2ccccc2O)nc2c1CCCC2	13127239	HJRGCXWTEOVKLE-UHFFFAOYSA-N	242.278	2.021	0	1	BEAF	aggregator
CN1CCC(N2C(=O)CCc3ccccc32)CC1	13832016	GHHVFWVJSZMLIP-UHFFFAOYSA-N	244.338	2.060	0	1	BEAF	
CCCCCC[C@H]([C@H](C)O)n1ccnn1	26166611	TZLUBGSAPXMWLX-WDEREUQCSA-N	211.309	2.170	0	1	BEAF	
C=Cc1c(C)nn(C)c(=O)c1Nc1ccccc1	28655278	OAFURYAXZCPGRF-UHFFFAOYSA-N	241.294	2.475	0	1	BEAF	
CCN1Cc2cc(OC)ccc2C[C@H](C)C1=O	71294361	RVQZZQCFKFVYKR-JTQLQIEISA-N	233.311	2.236	0	1	BEAF	
Cc1nc2cc3c(cc2[nH]1)[C@@H]1CNC[C@@H]3C1	101033506	NNQXNMIUYWOMIR-IUCAKERBSA-N	213.284	2.045	0	1	BEAF	
OC1(c2nnc(-c3ccncc3)[nH]2)CCCCC1	103175731	VHOVATILORQGHZ-UHFFFAOYSA-N	244.298	2.018	0	1	BEAF	
CCc1ccc(-n2c(=O)[nH]c3cccnc32)cc1	169316510	XSTJSTFDTUYOEH-UHFFFAOYSA-N	239.278	2.276	0	1	BEAF	
C[C@@H]1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@H]3O1	169316853	MIJBTVFOPKXEOY-RAEVTNRLSA-N	243.350	2.362	0	1	BEAF	
Cc1ccccc1[C@H](C1COCOC1)N(C)C	169322974	SPTSWFGFYULSGK-AWEZNQCLSA-N	235.327	2.218	0	1	BEAF	
CCCCCC[C@@H](O)[C@H]1CCC(=O)O1	169622439	BCVDPRNPUNARHZ-NXEZZACHSA-N	200.278	2.023	0	1	BEAF	
CCC[C@H](C)OCN1C=CN(C)/C1=C\N=O	221051566	GERDNJLHHIGKOA-NGPGYTDTSA-N	225.292	2.433	0	1	BEAF	
Cn1cc(-c2ccc(F)cc2)c2c(N)ncnc21	473081766	DCNMOXOPJADSFD-UHFFFAOYSA-N	242.257	2.357	0	1	BEAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cccnc2[nH]1	587962360	IBLDVWZGPLECGF-DTWKUNHWSA-N	229.283	2.116	0	1	BEAF	
OC1CCC2(CC1)Cc1ccccc1[C@H]2O	1563094	QBGBOWNMLLAMLX-HRDQMINSSA-N	218.296	2.197	0	1	BEAF	
CCCCCC[C@H](O)C[C@@H]1CCC(=O)O1	13462226	YMOFCPXBTKJSSO-QWRGUYRKSA-N	214.305	2.413	0	1	BEAF	
CN(C)C(=O)Oc1ccc2c(c1)[C@H](N(C)C)CC2	13492308	ZMBDILYCKABPBU-CYBMUJFWSA-N	248.326	2.296	0	1	BEAF	
Cc1nc2cc3c(cc2n1C)[C@@H]1CNC[C@H]3C1	28528804	SOBKRFVVZYOGEO-ZJUUUORDSA-N	227.311	2.056	0	1	BEAF	
CCn1nc(C)c(C(=N)c2ccccc2)c1O	29479408	XERIWSHVHDSLEW-UHFFFAOYSA-N	229.283	2.333	0	1	BEAF	
CSN1C(=O)OC[C@H]1Cc1ccccc1	40764034	GUALRTTUMRBKTG-SNVBAGLBSA-N	223.297	2.328	0	1	BEAF	
C[C@H]1C(=O)S[C@@](C)(Cc2ccccc2)C1=O	169717821	IXQWROUKKBPBRI-RNCFNFMXSA-N	234.320	2.466	0	1	BEAF	
N[C@H](N=O)c1ccc(Br)cc1	957577778	RUKWLUVOKHKIIY-SSDOTTSWSA-N	215.050	2.173	0	1	BEAF	
CC(C)OC[C@]1(C)NCCc2ccc(O)cc21	963329730	RVQNZAFHYZTCGK-AWEZNQCLSA-N	235.327	2.178	0	1	BEAF	
CN1CCC=C(c2nc(C3CCCC3)no2)C1	13820169	COSSWSVAVVTHRA-UHFFFAOYSA-N	233.315	2.446	0	1	BEAF	
CC(C)Cn1cnc2c(NC3CC3)ncnc21	26943949	JHPLVVVJCOCIMF-UHFFFAOYSA-N	231.303	2.057	0	1	BEAF	
CCCCNc1cc(N2CC[C@H](NC)C2)ccn1	114702085	LXTSAPHWFHGYGW-LBPRGKRZSA-N	248.374	2.092	0	1	BEAF	
CC(C)C(=O)SNC(=O)c1ccccc1	166634224	YIKPIUAUOGFHRB-UHFFFAOYSA-N	223.297	2.247	0	1	BEAF	
Nc1cc(-c2nc3cc(F)cnc3[nH]2)ccc1F	587139504	MLZRXWBSHFJVPS-UHFFFAOYSA-N	246.220	2.485	0	1	BEAF	
OC[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1	587216228	WRIQUGYGWSVUDZ-SNVBAGLBSA-N	239.318	2.431	0	1	BEAF	
COc1ccccc1-c1cccc2ncnn12	1239540019	PYNCCXPWLGTLKA-UHFFFAOYSA-N	225.251	2.405	0	1	BEAF	
CN[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1	1857597808	ZQRAJQXGAQNQED-RSLMWUCJSA-N	202.301	2.183	0	1	BEAF	
Fc1ccc2nc(-n3ccnn3)n(C3CC3)c2c1	1857616214	WREQQPAOQUFRBG-UHFFFAOYSA-N	243.245	2.091	0	1	BEAF	
CCN(C)C(=O)Oc1cccc2c1[C@@H](N)CC2	13492223	BJBNWGJTSVNTFT-JTQLQIEISA-N	234.299	2.083	0	1	BEAF	
COc1ccc2oc(C(N)=O)c(OC(C)C)c2c1	13603770	MMKNKHIEUJNORL-UHFFFAOYSA-N	249.266	2.328	0	1	BEAF	
CN(C)CCCOc1n[nH]cc1-c1ccccc1	13861433	DIUNUSVIFWJYNV-UHFFFAOYSA-N	245.326	2.407	0	1	BEAF	
COc1ccc2c(c1)NC[C@H]2CCN(C)C	27518987	LXNRROOOBKJXCF-SNVBAGLBSA-N	220.316	2.156	0	1	BEAF	
NC[C@H](O)c1ccc(C2CCCCC2)c(O)c1	27858798	AALARYVUUQUVOP-AWEZNQCLSA-N	235.327	2.432	0	1	BEAF	
O=C1CCCN(c2cccc(C(F)(F)F)c2)N1	28766865	ZUCIJDSKGOXRHW-UHFFFAOYSA-N	244.216	2.337	0	1	BEAF	
COc1cccc([C@@H]2CC=CC(=O)O2)c1	72123511	YYWLTSMMLYGERG-NSHDSACASA-N	204.225	2.239	0	1	BEAF	
C[C@@H](O)[C@H]1C=C2C(C)(C)CC=C[C@@]2(C)O1	95909320	MGXXOIZXJCPUJG-GIPNMCIBSA-N	208.301	2.437	0	1	BEAF	biogenic,in-vitro
CC(=O)c1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1	587125091	QWAMWXONTSRFGM-KSBSHMNSSA-N	235.262	2.123	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2c(Cl)nccc2[nH]1	587967918	KHJMQVKGMBFLKB-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
CC1=CC(=O)O[C@H](C[C@@H]2CCCCN2C)C1	15148369	JFFVCKNYHMIHTF-RYUDHWBXSA-N	223.316	2.123	0	1	BEAF	endogenous,in-man
CC[C@@]1(C)[N+]([O-])=C(C)C(c2ccccc2)=[N+]1[O-]	19331177	RFRPZHVXVBVCNC-ZDUSSCGKSA-N	232.283	2.097	0	1	BEAF	
C[C@H]1CC[C@H](OC(=O)Cc2ccncc2)C1	26834152	YRQXIKNMAZJCOC-JQWIXIFHSA-N	219.284	2.356	0	1	BEAF	
CC(=O)c1ccc2c(c1)[C@H]1CNC[C@@H]2C1	28526005	ASEWWVGXMJQYTD-WDEREUQCSA-N	201.269	2.063	0	1	BEAF	
c1cnc2cc3c(cc2c1)[C@@H]1CNC[C@H]3C1	28528254	RTCXNGZZRYKNDZ-WDEREUQCSA-N	210.280	2.409	0	1	BEAF	
Cn1nc(-c2ccc(CO)o2)c2ccccc21	38327488	UVTPHSFGHDOZNL-UHFFFAOYSA-N	228.251	2.326	0	1	BEAF	
Cc1ccc([C@]2(O)CN3CCCC[C@@H]3CO2)cc1	169315923	VJUDGWAHUXTBMM-CABCVRRESA-N	247.338	2.025	0	1	BEAF	
CCCCCCOC[n+]1ccn(C)c1CN=O	169713003	DYHSDYYRVNDSJR-UHFFFAOYSA-N	240.327	2.133	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2cc(=N)[nH]cc2[nH]1	586885995	ATSISOLFGZWWLQ-JVXZTZIISA-N	216.288	2.274	0	1	BEAF	
Nc1cc2nc(C3=CCCC3)[nH]c2cc1N	586886015	YWECYWJMFQXSJP-UHFFFAOYSA-N	214.272	2.295	0	1	BEAF	
Cc1cncc2nc(-c3cccc(CN)c3)[nH]c12	587247103	VQKMSPXGQSBDPX-UHFFFAOYSA-N	238.294	2.392	0	1	BEAF	
CN(C)c1nc(-c2ncc[nH]2)c2sccc2n1	29047789	XFROMHAKVQVKQX-UHFFFAOYSA-N	245.311	2.147	0	1	BEAF	
COC(=O)c1cc(=O)oc2cc3c(cc12)CCC3	45284079	OPTGLNHHKQRBLX-UHFFFAOYSA-N	244.246	2.068	0	1	BEAF	
C[C@@]1(c2cccc(Cl)c2F)COC(N)=N1	169698877	RVGGAIBMRTWLOO-JTQLQIEISA-N	228.654	2.039	0	1	BEAF	
CC(C)[C@H]1Cc2[nH]c(=O)c3cccnc3c2CO1	210423460	BWAOMLAYGRYBIM-GFCCVEGCSA-N	244.294	2.020	0	1	BEAF	
CCN(CC)CCCN1C=CN(C)C1=CN=O	1857538014	CEERGFPEUOIOHL-UHFFFAOYSA-N	238.335	2.002	0	1	BEAF	
O=C1CCC[C@@H]2C[C@@H]3CCCN4CCC[C@@H]([C@@H]34)N12	2356565508	YSIGLWCBTULJGG-SFDCQRBFSA-N	248.370	2.014	0	1	BEAF	
CCC(=O)NCCc1cc2c(OC)cccc2[nH]1	13781143	RULYFCVDSGGVQB-UHFFFAOYSA-N	246.310	2.245	0	1	BEAF	
Fc1ccc(-c2nnc3ccncc3n2)c(F)c1	26508404	JBXAMVYCHBTMQQ-UHFFFAOYSA-N	244.204	2.365	0	1	BEAF	
CN(C)[C@H]1[C@H](c2ccccc2)[C@H]2CC[C@H]1[C@@H](O)C2	253994894	WSESHWZVUAAHCK-RFBLXINOSA-N	245.366	2.491	0	1	BEAF	
Nc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1	299813935	UVORSJYNHMQSMZ-LPEHRKFASA-N	231.299	2.039	0	1	BEAF	
Cc1cccc(CN2C=CS[C]2N)c1	2356874023	XRUDIEDFPJNVQZ-UHFFFAOYSA-N	205.306	2.421	0	1	BEAF	
CO[C@]1(c2ccccc2)C[C@@]12C[C@@]2(C)C(=O)O	518141	NEWSMEZTKJNJKD-MJBXVCDLSA-N	232.279	2.413	0	1	BEAF	biogenic
C[C@@H](c1cc2ccccc2n1C)N(O)C(N)=O	13762766	RWYJZLHQTSAZEC-QMMMGPOBSA-N	233.271	2.009	0	1	BEAF	
Cc1ccccc1-c1nnc(NN(C)C)s1	26384560	BPRXXCVKTTZUPQ-UHFFFAOYSA-N	234.328	2.402	0	1	BEAF	
N[C@H]1Nc2ccccc2CN1c1ccccc1	26823973	XQLSOQYTDJFXEF-AWEZNQCLSA-N	225.295	2.361	0	1	BEAF	
O[C@]12COc3ccccc3[C@H]1c1ccccc1C2	82151968	LMKDYBABKPJWCB-HZPDHXFCSA-N	238.286	2.498	0	1	BEAF	
CCC[C@@H]1Oc2ccc(F)cc2NC1=O	103221054	ZOZVYDOPTIDDPM-JTQLQIEISA-N	209.220	2.325	0	1	BEAF	
CCCNC(=O)c1ccc(-n2cccn2)s1	117619345	SVKULENTQVNTFM-UHFFFAOYSA-N	235.312	2.074	0	1	BEAF	
C[C@@H]1C[C@H]2C[C@H](O)[C@]34CCCN5C[C@H]3C[C@H]2[C@@]54C1	238765136	REEJTMHZRJTIIV-BXBLUMELSA-N	247.382	2.268	0	1	BEAF	
C[C@@H](O)Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1	586891697	OVTKAGQLWMQRSI-GSVOUGTGSA-N	248.179	2.043	0	1	BEAF	
OCc1ccc(F)c(-c2nc3cnccc3[nH]2)c1	587141160	YMDOWXXNUDHDIE-UHFFFAOYSA-N	243.241	2.256	0	1	BEAF	
COc1ccc(C2=NC(=O)OC2(C)C)cc1OC	5126564	NIDSVXNIJYVDFI-UHFFFAOYSA-N	249.266	2.422	0	1	BEAF	
Clc1ccc2c(n1)CC[C@]21C[C@H]2CC[C@@H]1N2	28007354	WHUNCWUSPHKGSY-WLTAIBSBSA-N	234.730	2.443	0	1	BEAF	
COc1cc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2cn1	586917937	YMZLUTAYBXZQOC-KWQFWETISA-N	247.298	2.454	0	1	BEAF	
Cc1cnc2[nH]c([C@@H](N)c3ccsc3)nc2c1	587028493	YLTAHRQOFPFNIR-JTQLQIEISA-N	244.323	2.376	0	1	BEAF	
Nc1cc(-c2nc3ccnc(O)c3[nH]2)ccc1F	587139826	ZBBTVKITVLISDM-UHFFFAOYSA-N	244.229	2.052	0	1	BEAF	
COC(=O)c1ccc2nc(C=C3CCC3)[nH]c2n1	587965477	UHCXXQPFPCGNAS-UHFFFAOYSA-N	243.266	2.312	0	1	BEAF	
COc1ccc(-c2cccc(NC(=N)N)n2)cc1	1857630184	CBSVQHQWJRRBKR-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
CCOC1=N[C@@H](O)c2cccn2-c2sccc21	1653407	UWQRMWHFXYIHDQ-JTQLQIEISA-N	248.307	2.326	0	1	BEAF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@@H](Cc3ccccc32)O1	5664564	XXWOJCKKEUPXBS-IHRRRGAJSA-N	248.278	2.110	0	1	BEAF	
COc1cc2cc(C)oc(=O)c2c(O)c1Cl	13386220	UZRGHYXMRXHKKS-UHFFFAOYSA-N	240.642	2.469	0	1	BEAF	biogenic,in-vitro
COC(=O)[C@H]1[C@@H]2CC[C@H]([C@H]1c1ccccc1)N2C	26478345	ODWJKBSYGHJPOP-RQJABVFESA-N	245.322	2.036	0	1	BEAF	
C/C=C(\C)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C	100385307	UVHGSMZRSVGWDJ-HSHPDBBSSA-N	223.316	2.121	0	1	BEAF	endogenous,in-man
COC[C@H]1N(c2ccc(OC)cc2)C(=O)C1(C)C	169324248	SDMPKDJOJXMWCS-GFCCVEGCSA-N	249.310	2.083	0	1	BEAF	
O=C1CCCn2nc(OCc3ccccc3)cc21	299838176	LWDNZUGRQZOSLH-UHFFFAOYSA-N	242.278	2.439	0	1	BEAF	
CN[C@@]12C[C@@H](O)CC[C@@H]1CCc1ccccc12	26149272	IBIVSJYTRPZVOL-YDHLFZDLSA-N	231.339	2.209	0	1	BEAF	
CO[C@@H](CN(C)N)c1cccc2ccccc12	64499486	COFSUSWVAOUKIZ-AWEZNQCLSA-N	230.311	2.333	0	1	BEAF	
NC1=N[C@@H](CCSc2ccc(F)cc2)CO1	117254141	PXZVYJNSTCXURU-VIFPVBQESA-N	240.303	2.021	0	1	BEAF	
O=C(Cc1ccccc1)O[C@H]1C[C@@H]2CC[C@H](C1)N2	238743484	PTGORRCLZFJSIH-BTTYYORXSA-N	245.322	2.055	0	1	BEAF	
CC(=O)[C@]12C[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]1OC2=O	2356393992	ZVAYEZANAWWTBN-KCSKZDNZSA-N	236.311	2.333	0	1	BEAF	
C[C@H]1OCC[C@]12S[C@@H]1CCO[C@]1(C)S2	5736134	LGPJANFPSFABDB-ZYUZMQFOSA-N	232.370	2.477	0	1	BEAF	in-man
CC1=C2CC(C)(C)C[C@H]2[C@H](O)C2=C(C1)C(=O)OC2	5766607	NSTRZEDMEPEPFC-YPMHNXCESA-N	248.322	2.357	0	1	BEAF	biogenic
Clc1ncc(C2=C[C@@H]3CC[C@H](C2)N3)cn1	26169839	GZGYAPMRQQPECW-VHSXEESVSA-N	221.691	2.038	0	1	BEAF	
CC1=CC(=O)N(CCCCc2ccccc2)[C@H]1O	71329729	BJIJEIMCSYZLMI-HNNXBMFYSA-N	245.322	2.116	0	1	BEAF	
CC(=O)CC[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2	100776600	WFJIRKYCKBTOGT-UPJWGTAASA-N	224.300	2.130	0	1	BEAF	endogenous,in-man
Cc1cc(C)c2[nH]c([C@H](O)C(C)(C)CO)nc2c1	586901038	MVEWTKZXCNNNTL-LBPRGKRZSA-N	248.326	2.232	0	1	BEAF	
C[C@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587531300	XZAFTIVKTKZDLM-LKFCYVNXSA-N	246.306	2.280	0	1	BEAF	
COC(=O)[C@H](CO)C(C)=CC=Cc1ccccc1	2356723607	OPZOWDBOKUGKIA-CQSZACIVSA-N	246.306	2.428	0	1	BEAF	
Cc1ccc(-n2nnc(-c3nccs3)n2)cc1	13545552	QUZKQXLSPCFNOL-UHFFFAOYSA-N	243.295	2.094	0	3	BEAF	
CCc1cc2c(cc1[C@@H](C)NC(C)=O)OCCO2	5175834	BLFXPWYEEANWIZ-SECBINFHSA-N	249.310	2.217	0	1	BEAF	
C[C@H]1c2c[nH]c3cccc(c23)S[C@@H]1C(N)=O	26938468	GMLGLVHVVDFOLB-KGFZYKRKSA-N	232.308	2.231	0	1	BEAF	
O=C1CC[C@]2(c3ccc(Cl)cc3)OCCN12	27523108	VXKULCQDSAFZTJ-GFCCVEGCSA-N	237.686	2.145	0	1	BEAF	
Cc1ccc2c3c1CCC[C@H]3CN(C(=N)N)C2	27764486	UNZCVYBNFIKQQP-JTQLQIEISA-N	229.327	2.124	0	1	BEAF	
Cc1cccc(C(=O)O)c1OC(=O)C1CC1	58649390	RHIRFUJRCDAPMZ-UHFFFAOYSA-N	220.224	2.009	0	1	BEAF	in-vitro
O=c1oc2ccc(O)cc2cc1CN1CCCC1	103269038	AXDCCEURLMEBTA-UHFFFAOYSA-N	245.278	2.094	0	1	BEAF	
CN1[C@H]2CCC[C@H]1[C@H](OC(=O)c1ccccc1)C2	169330203	ARWACDLWRNGONO-MELADBBJSA-N	245.322	2.469	0	1	BEAF	
CC1CC23CC(C)CC2(C1)CN(C(=N)N)C3	219160629	BFVQUGNFHBIVDV-UHFFFAOYSA-N	221.348	2.028	0	1	BEAF	
COc1cc2nc(CC3CC(N)C3)[nH]c2cc1C	587255558	QMCYDSWHEFQVNC-UHFFFAOYSA-N	245.326	2.160	0	1	BEAF	
CC[C@@H](C)c1cc2c(O)nc(O)nc2nc1C	587561638	SVYJARSDDPFLSV-ZCFIWIBFSA-N	233.271	2.258	0	1	BEAF	
Cc1cc2c(cc1F)[C@@H]([C@H]1CCOC1)NCC2	962090451	IWKNXGMCBZAREI-SMDDNHRTSA-N	235.302	2.357	0	1	BEAF	
Nc1[nH]nc2ncc(-c3ccc(F)cc3)cc12	1857639166	RYIVKYKIKHWYAN-UHFFFAOYSA-N	228.230	2.346	0	1	BEAF	
O=C1C[C@@H]([C@H]2CCOC2)Nc2ccccc21	1857766412	XYVQSIBBZAQQKC-CABZTGNLSA-N	217.268	2.090	0	1	BEAF	
CC[C@H](C)C=C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C	2356763421	ILDJSXPOMKNCOL-KNZXXDILSA-N	226.316	2.147	0	1	BEAF	
CC[C@H](C)C=C[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C	2356763422	ILDJSXPOMKNCOL-MTVMDMGHSA-N	226.316	2.147	0	1	BEAF	
CN1CC[C@]2(c3cccc(O)c3)CC(=O)C[C@H]1C2	13738629	CHWUTFJMLXHAEH-SWLSCSKDSA-N	245.322	2.087	0	1	BEAF	
Cc1cn(-c2cc(C)c3[nH]c(=O)ccc3c2)cn1	27652850	ALAMABBUYFQSIV-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
OCCCCCCc1cccc2cncn12	29409922	IQOREJDFIZLDQJ-UHFFFAOYSA-N	218.300	2.430	0	1	BEAF	
NC(=O)c1ccc(-n2cnc3ccccc32)s1	84602793	WMBFKYAPXWIPDB-UHFFFAOYSA-N	243.291	2.186	0	1	BEAF	
Nc1[nH]ccc2nc(-c3ccccc3)nc1-2	100815939	MBZQSLSVGBUWAO-UHFFFAOYSA-N	210.240	2.159	0	1	BEAF	
CC[C@@]1(c2ccc(N)cc2)CCC(=O)CC1=O	102414718	YEOKEVKRCVAXDK-AWEZNQCLSA-N	231.295	2.239	0	1	BEAF	
CN(C)[C@H]1[C@@H](c2ccccc2)[C@H]2CC[C@H]1[C@H](O)C2	253994890	WSESHWZVUAAHCK-ARKGTOAJSA-N	245.366	2.491	0	1	BEAF	
Cc1nccc2[nH]c([C@](C)(O)C(C)C)nc12	586887489	IRGRJSQOZLISRZ-GFCCVEGCSA-N	219.288	2.130	0	1	BEAF	
OCCc1nc2cc(Cl)c(F)c(F)c2[nH]1	586894561	LXIRSMDXFJKXJO-UHFFFAOYSA-N	232.617	2.029	0	1	BEAF	
CC[C@@H](C)c1nc2cncc(OC)c2[nH]1	587955612	JXSFAMKXZJECOE-SSDOTTSWSA-N	205.261	2.480	0	1	BEAF	
O=c1[nH]c(OC2CCCCC2)nc2cnccc12	653713293	ZMRMEHCQGZDBBY-UHFFFAOYSA-N	245.282	2.030	0	1	BEAF	
CC(C)(O)[C@H](O)CC[C@@]1(C)C2C[C@@H]3C1[C@@H]3C2	2356434905	JGIGLIGZJLGKPS-DSTZGDJDSA-N	224.344	2.191	0	1	BEAF	
CC(=CCOc1ccc2ccc(=O)oc2c1)CO	2356444670	DJOOOTFYMSTBKM-UHFFFAOYSA-N	246.262	2.110	0	1	BEAF	
CN1CCCC[C@@H]1CC(=O)c1ccc(O)cc1	14660062	DZUIOQIFAIDHJH-GFCCVEGCSA-N	233.311	2.449	0	1	BEAF	endogenous,in-man
CC(=O)Nc1cnc(-c2ccc(O)cc2C)cn1	61906230	FXXYNSUKTFCXGK-UHFFFAOYSA-N	243.266	2.116	0	1	BEAF	
O=C1N[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	102985509	BUOOGLKBTUCHMT-SRVKXCTJSA-N	201.269	2.069	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2cccc(O)c2[nH]1	586889882	NUPUPJIXRFMMQG-GFCCVEGCSA-N	220.272	2.132	0	1	BEAF	
O=C(O)CCCCc1nc(O)c2ccccc2n1	1857635490	JNUNRWYIYUBMPT-UHFFFAOYSA-N	246.266	2.133	0	1	BEAF	
CC(C)[C@@H](C=C[C@H](C)O)CC[C@H](C)O	2356523852	HMZLNIZXLROVRY-SRVKXCTJSA-N	200.322	2.357	0	1	BEAF	
CCCCC[C@]1(c2ccccc2)NC(=O)NC1=O	13586408	QAGRPVFBAXEFAM-CQSZACIVSA-N	246.310	2.302	0	1	BEAF	
CCCN1CC=C2c3nc(N)sc3CC[C@@H]2C1	13824118	HORLZSNHMKBMKI-SECBINFHSA-N	249.383	2.397	0	1	BEAF	
NC1CCC(N[C@H]2C[C@]2(F)c2ccccc2)CC1	149668865	WGTSRMDFUQLHJX-WUCCLRPBSA-N	248.345	2.483	0	1	BEAF	
CC(=O)c1ccc2nc([C@H](N)C3CC3)[nH]c2c1	587255463	GZVPZRYHDFPGRY-GFCCVEGCSA-N	229.283	2.175	0	1	BEAF	
Cc1cccc2c1[C@@H](O)[C@@H](Cn1ccnc1)S2	13775814	PWYWWIDNUIKADU-YPMHNXCESA-N	246.335	2.399	0	1	BEAF	
CC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)CC)N1C	15042902	DVRAXSJEOJUVCR-KPWCQOOUSA-N	243.391	2.161	0	1	BEAF	
CC(=O)Oc1ccc(Nn2cccc2)cc1	28759234	SUAGZGXUYANTEF-UHFFFAOYSA-N	216.240	2.289	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@H]1[C@H](c3ccccc3)[C@@H]21	34639066	HJVDLDUXOXOQJX-LSJOCFKGSA-N	240.262	2.161	0	1	BEAF	
CN1CC[C@]2(C)c3ccccc3N(C)[C@H]12	38293200	KLJZEHNRALYISE-QWHCGFSZSA-N	202.301	2.056	0	1	BEAF	
CCNC(=S)Nc1ccc2oc(=O)ccc2c1	40974021	KMSYYOLCQXHJTQ-UHFFFAOYSA-N	248.307	2.099	0	1	BEAF	
Cc1cc(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2	98085030	KAYBDWQPUTXVIJ-HTQZYQBOSA-N	236.267	2.421	0	1	BEAF	
c1ccc2cc([C@@]34CNC[C@H](CO3)O4)ccc2c1	100378230	CQBDDBLIDNKCRV-CABCVRRESA-N	241.290	2.011	0	1	BEAF	in-man
CCN[C@H]1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(C)[C@@H]53	169315128	PICQZWRBGKFMON-LORQPLCQSA-N	203.329	2.132	0	1	BEAF	
FC(F)(F)c1ccc2c3c1CCN3CCNC2	1911584860	RRUGUXQFWWMSSK-UHFFFAOYSA-N	242.244	2.171	0	1	BEAF	
Cc1cc(=O)oc2c(F)c(O)c(F)c(F)c12	26832219	JZBZNJDLYUIINB-UHFFFAOYSA-N	230.141	2.224	0	1	BEAF	
COc1cc(=O)c2c(O)c3ccoc3cc2o1	238744902	VTJPCACHOKYNKW-UHFFFAOYSA-N	232.191	2.253	0	1	BEAF	
CN(C)[C@H]1[C@H](c2ccccc2)[C@H]2CC[C@H]1[C@H](O)C2	253994885	WSESHWZVUAAHCK-AALSBFMBSA-N	245.366	2.491	0	1	BEAF	
CC[C@H](O)c1nc2cc(OC)c(F)cc2[nH]1	586901717	ZDBRBDBCVKORHT-VIFPVBQESA-N	224.235	2.154	0	1	BEAF	
Fc1ccccc1CCc1nc2cncnc2[nH]1	587151379	XQOBBYBFUUTQJL-UHFFFAOYSA-N	242.257	2.277	0	1	BEAF	
C[C@H](c1ccc(-c2ccccn2)o1)N(O)C(N)=O	11688457	ZZYYAJQBEKNROQ-MRVPVSSYSA-N	247.254	2.173	0	1	BEAF	
O[C@H]1c2ccccc2[C@H]2N[C@@H]1c1ccccc12	27887247	IMCJXWYFNKLZSJ-ZNMIVQPWSA-N	223.275	2.467	0	1	BEAF	
COc1cccc([C@H]2Cc3nccn3C2)c1	40845412	OZJCKBRXCUUNCT-NSHDSACASA-N	214.268	2.232	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@@H]1[C@H](C)C(=O)O[C@H]21	257391394	BXBCLQRTBGRRDB-FMRSBHEDSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
CC[C@@H]1OCCC[C@H]1c1nc2c(N)ccnc2[nH]1	586908178	BXMOTXCDALQCJG-SCZZXKLOSA-N	246.314	2.213	0	1	BEAF	
Cc1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1	587192696	ZMNFZSNISHGVMZ-JTQLQIEISA-N	217.316	2.364	0	1	BEAF	
COc1cc2nc([C@@H](N)C(C)C)[nH]c2cc1F	587258960	NUUJGVSTLIUVLW-NSHDSACASA-N	237.278	2.366	0	1	BEAF	
C=C1C=Cn2c(Br)cnc2N1	957562885	NOUCQUNPOSKMAY-UHFFFAOYSA-N	212.050	2.056	0	1	BEAF	
CCC(=O)NCCCc1ccc(F)c(OC)c1	1857571069	RPAPXFZRCAWSDL-UHFFFAOYSA-N	239.290	2.293	0	1	BEAF	
O=C(O)[C@@H](Cc1ccc(F)cc1)[C@H]1CS1	1857645283	UDCGSRXVBPQNAQ-VHSXEESVSA-N	226.272	2.184	0	1	BEAF	
CC(=O)O[C@@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C	2356732387	BMWZYFCNOPNYRR-XRNSZHNASA-N	212.289	2.189	0	1	BEAF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@]2(C)C(=O)CC1	5104292	YLALMLJTDMQZFT-YJKIEOBBSA-N	246.306	2.420	0	1	BEAF	biogenic
CC1CCN(c2cccccc2=O)CC1	27990623	VIYCVNGFJFHBTG-UHFFFAOYSA-N	203.285	2.283	0	1	BEAF	
CN1C[C@](O)(c2ccccc2)Oc2ccccc21	1857750382	KYOBUEYZPRYSDT-OAHLLOKOSA-N	241.290	2.361	0	1	BEAF	
CC(=O)O[C@H]1C[C@H]2C[C@@H]1CN2Cc1ccccc1	13456318	CEYKSYHOKKXLMF-KFWWJZLASA-N	245.322	2.213	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)[C@@H](NC)CC2	13492215	MZIWFTSSRZWRER-ZDUSSCGKSA-N	248.326	2.344	0	1	BEAF	
Cc1nc2ncnn2c2c1ccn2C(C)(C)C	28008122	OGIMOPHJDSYGKR-UHFFFAOYSA-N	229.287	2.142	0	1	BEAF	
O=C1[C@@H](c2ccccc2)N2CCCCCN1C2=O	45347700	SQQOXRNSADVEKZ-GFCCVEGCSA-N	244.294	2.176	0	1	BEAF	
O=C(COc1cccnc1)c1ccc(Cl)nc1	73157851	BMAXKGFHKDPAET-UHFFFAOYSA-N	248.669	2.392	0	1	BEAF	
CCOC(=O)[C@]12C[C@H]1[C@H](N=O)c1ccccc1O2	78038369	FINYWNDRBPWDDL-NDMJEZRESA-N	247.250	2.208	0	1	BEAF	
COc1cnc2c(c1)-c1cc(C=O)c(O)cc1C2	238748692	ZILGLLJCMFFBSQ-UHFFFAOYSA-N	241.246	2.180	0	1	BEAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C	238783320	OGQXAZJUVVPCRL-WISYIIOYSA-N	225.332	2.201	0	1	BEAF	
Cc1cnc2[nH]c(-c3csc(O)n3)nc2c1	587017199	JHWOPQMNTNXTOP-UHFFFAOYSA-N	232.268	2.095	0	1	BEAF	
Cc1cc(C)c2[nH]ccc2c1NC1=NCCN1	1911574652	MJCOZYUXKPEUBL-UHFFFAOYSA-N	228.299	2.156	0	1	BEAF	
CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)o1	4107494	DPNIKPYTKQAFEM-UHFFFAOYSA-N	246.270	2.116	0	3	BEAF	
CC=CC(=O)OC[C@H]1CCCN2CCCC[C@H]12	2146575	BYZXGBSVTUJAKJ-CHWSQXEVSA-N	237.343	2.370	0	1	BEAF	biogenic
CCCN1CCc2nn3ccccc3c2C1	12355903	URWBDIMBZFWGSF-UHFFFAOYSA-N	215.300	2.102	0	1	BEAF	
CC(=O)Oc1ccc([C@H](C)OC(C)=O)cc1	14503505	NGFQCVNXZSQSRY-QMMMGPOBSA-N	222.240	2.236	0	1	BEAF	
CCc1c(O)n([C@H](C)CC)c(SC)nc1=O	103540987	RCPYVANRSUCHPM-SSDOTTSWSA-N	242.344	2.204	0	1	BEAF	
O=C1NC(=O)N(c2ccccc2)[C@H]2CCCC[C@@H]12	140522738	QWJDIIQQWOBWDO-NEPJUHHUSA-N	244.294	2.302	0	1	BEAF	
CCCc1ccc2c(c1)N1CCNC[C@@H]1CC2	1772593327	CQJGIVWOEQETPN-AWEZNQCLSA-N	230.355	2.364	0	1	BEAF	
O=C1CC[C@@H](O)c2cc3ccccc3n21	1857769202	XEYJOUGXIQHOLN-LLVKDONJSA-N	201.225	2.109	0	1	BEAF	
CCCCCC[C@H](O)CC=CCCNC(=N)N	2356797796	OLROWLATNJUSOO-LBPRGKRZSA-N	241.379	2.137	0	1	BEAF	
O=CNCC[C@@H](c1ccccc1)c1ccccn1	2356812109	BRZLPCQEKPAETF-AWEZNQCLSA-N	240.306	2.350	0	1	BEAF	
CN[C@]12CC[C@H](CO)C[C@@H]1Cc1ccccc12	13826008	AKPWVFNIKACKQW-NJZAAPMLSA-N	231.339	2.066	0	1	BEAF	
c1ccc2c(c1)C[C@H]1CN2CCN1CC1CC1	27846421	UFMNRQWEGPYUQL-AWEZNQCLSA-N	228.339	2.143	0	1	BEAF	
COc1ccc(OC)c2c1[C@@H]1CC[C@@H]2C[C@@H]1N	100704414	LQLBCOIFBNVLGR-BBBLOLIVSA-N	233.311	2.396	0	1	BEAF	
CC(C)(C)[C@H]1Cc2nc3nc(O)nc(O)c3cc21	587562084	PIJYAYKVWRXMDD-QMMMGPOBSA-N	245.282	2.122	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@@]2(C)C(=O)O)C1	2356334950	QGAODQMXOPDFLY-KLKTVBQGSA-N	238.327	2.451	0	1	BEAF	
CCCCC[C@H](O)Cc1cc(O)c(C)c(=O)o1	2356823800	GOWBICSYEMLKIU-JTQLQIEISA-N	240.299	2.138	0	1	BEAF	
Nc1cnc2c3c(nccc13)-c1ccccc1C2=O	8114	XAIUPRJECZQPID-UHFFFAOYSA-N	247.257	2.423	0	1	BEAF	
Cc1n[nH]c(=O)c2cc(-c3ccccc3)[nH]c12	5891645	HGVQNLXDFPQOHV-UHFFFAOYSA-N	225.251	2.227	0	1	BEAF	
Cc1ccc([C@](C)(O)CO)cc2c(C=O)ccc1-2	13325834	RZWPHZPNMHFTTR-OAHLLOKOSA-N	244.290	2.112	0	1	BEAF	biogenic
Cc1nc2c(cc1-c1ccncc1)CCC(=O)N2	13733712	BEAOZZCRGBRVNO-UHFFFAOYSA-N	239.278	2.337	0	1	BEAF	
Cc1ccc2nc3[nH]c(=O)n(C)c3cc2c1C	13824609	PJRUEHQERHHYKI-UHFFFAOYSA-N	227.267	2.032	0	1	BEAF	
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O	32296414	ZCEUBPHEBYXFLM-SCDSUCTJSA-N	248.278	2.355	0	1	BEAF	biogenic,in-vitro
c1ccc2c(c1)C[C@H]1C(c3ccncc3)=NN=C21	33821385	ABXZUWDJLKDETG-ZDUSSCGKSA-N	233.274	2.461	0	1	BEAF	
CC(C)C[C@@H]1[C@@H]2Cc3c(n[nH]c3C(=O)O)[C@@H]21	34638916	JQOLBGNVBHBYTN-BKPPORCPSA-N	220.272	2.040	0	1	BEAF	
NCC[C@H]1CC[C@@H](CCc2ccc(O)cc2)O1	40865752	XXFWDPHWYVNJQG-ZIAGYGMSSA-N	235.327	2.221	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@@H]4OCC(=CC[C@H]12)[C@@H]43	100779661	WLRHPKXUDFBEPM-GVUJHPQVSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
Cc1ccc2c(n1)C[C@@H](C(=O)CO)CC[C@@H]2C	200021247	PHANHBRQZNTKQI-ONGXEEELSA-N	233.311	2.007	0	1	BEAF	
N[C@H](c1ccsc1)c1nc2cccnc2[nH]1	587028175	WIDCWCRFKNBKCT-SECBINFHSA-N	230.296	2.068	0	1	BEAF	
Cc1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2n1	587962998	MKBQERWYYXTQTL-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
N[C@@H](Cc1ccc2ccccc2c1)N=O	957756830	SQFHRSBHGVMNEW-GFCCVEGCSA-N	200.241	2.434	0	1	BEAF	
O=C1CCC[C@@H]2[C@H]3CCCN4CCCC(=CN12)[C@@H]34	5816963	QIFZCGKECLUFGM-NFAWXSAZSA-N	246.354	2.139	0	1	BEAF	biogenic
CC(C)[C@H](C)NC(=O)OCCCc1c[nH]cn1	13490991	NTPXQKKNHPFURY-JTQLQIEISA-N	239.319	2.113	0	1	BEAF	
CCC[C@@H](C)OCN1C=CN(C)/C1=C\N=O	221051496	GERDNJLHHIGKOA-MXBGMFSPSA-N	225.292	2.433	0	1	BEAF	
CC(C)(C)Nc1nc2ccccc2n2cnnc12	26296437	QXCQLCMMXQKHKD-UHFFFAOYSA-N	241.298	2.488	0	1	BEAF	
O=C(O)[C@H](Cc1ccccc1)[C@H]1CS1	29407607	VHDITPBARSXOMX-NXEZZACHSA-N	208.282	2.045	0	1	BEAF	
CC1=NNC(=O)[C@@H](c2cn(C)c3ccccc23)C1	1857632493	VDLSXXOFQULZDP-LLVKDONJSA-N	241.294	2.158	0	1	BEAF	
Cc1cc(O)c2c(c1Cl)OC(C)(C)[C@@H](O)C2	2356436211	FMIVJCUEUUSEGG-VIFPVBQESA-N	242.702	2.428	0	1	BEAF	
Oc1c(-c2ccccc2)nc2cnccn12	1590363	JKXUCFWIJZSEIS-UHFFFAOYSA-N	211.224	2.102	0	1	BEAF	
Cc1oc(=O)c2c(O)cc(O)c(C)c2c1C	15118044	KSXQRSIXHZOLHH-UHFFFAOYSA-N	220.224	2.129	0	1	BEAF	
CCOc1ccc2c(c1)C[C@H]1CNC[C@@H]2C1	28475827	FRPOHHKGFSZXFJ-PWSUYJOCSA-N	217.312	2.335	0	1	BEAF	
CC1=C2C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	238740467	LKLXPSFQDGBFPS-HZQNPPOTSA-N	248.322	2.211	0	1	BEAF	
Cc1cccc2nc([C@@H](N)[C@@H](C)F)[nH]c12	587121941	AQBMISDEVZSRHQ-APPZFPTMSA-N	207.252	2.229	0	1	BEAF	
CCC(=O)CC(=O)Nc1cccc(OC)c1	1857596538	WTCFHPFCQXRIJX-UHFFFAOYSA-N	221.256	2.003	0	1	BEAF	
CO[C@H](CC(=O)O)C(C)=Cc1csc(C)n1	2356453811	MTNLUIZVDKCAMF-SNVBAGLBSA-N	241.312	2.345	0	1	BEAF	
COc1ccc2[nH]cc3c2c1CC[C@H]3NC(C)=O	26158140	HZMMIEPWZLRBQO-LLVKDONJSA-N	244.294	2.300	0	1	BEAF	
Cc1cn(C(C)(C)C)c2c1c(C)nc1ncnn12	28010959	QEMUSWCYMTYNDE-UHFFFAOYSA-N	243.314	2.451	0	1	BEAF	
CNC(=O)c1ccc(-c2cc(Cl)ccc2N)[nH]1	43076542	ZYBVIUCTJJUXFS-UHFFFAOYSA-N	249.701	2.277	0	1	BEAF	
C/C(=C/COC(=O)Nc1ccc(C)cc1)CO	211260627	AMFMDEFUKAMFAM-XFFZJAGNSA-N	235.283	2.482	0	1	BEAF	
CCCc1ccccc1NCC1=NCCN1	1772570212	DHKRDPVIPVAAGO-UHFFFAOYSA-N	217.316	2.053	0	1	BEAF	
CC(=CC(=O)O)CCCCCC(=O)O	2356637981	NJVQQPNBHBKBDK-UHFFFAOYSA-N	200.234	2.052	0	1	BEAF	
Cc1n[nH]c2c1[C@@H](c1ccccc1F)CC(=O)N2	13123495	LRUBLHAUBIRNHW-SECBINFHSA-N	245.257	2.331	0	3	BEAF	
COC(=O)/C=C1\OCc2ccc(C)cc21	95598711	CETVDGDCHZOVNN-WDZFZDKYSA-N	204.225	2.039	0	3	BEAF	
S=C1NCCCc2cnn(-c3ccccc3)c21	2486932	PBCOVBCUWZEOCS-UHFFFAOYSA-N	243.335	2.084	0	1	BEAF	
CSc1ccc(C)cc1NCC1=NCCN1	13473771	ZVVQFUFKMNLNCB-UHFFFAOYSA-N	235.356	2.131	0	1	BEAF	
O=C1CCC[C@H]2CCC[C@]3(CCC[C@@H]3CO)N12	26177046	IDCASHMWWZFXCV-DYEKYZERSA-N	237.343	2.083	0	1	BEAF	
CN(C)C1(c2ccccc2)CCC(O)CC1	27327493	OMFAXTHGUKJURS-UHFFFAOYSA-N	219.328	2.378	0	1	BEAF	
O=c1cc(-c2ccc(O)cc2)nc2ccccn12	28711572	IPWAZFNQCNMGAO-UHFFFAOYSA-N	238.246	2.067	0	1	BEAF	
COC(=O)c1[nH]ccc2c3ccccc3nc1-2	100825920	JFTNFUWYCWYMKW-UHFFFAOYSA-N	226.235	2.454	0	1	BEAF	
FC(F)(F)c1ccc(CNC2=NCCO2)cc1	103195321	QQDIQAPPLFGWBE-UHFFFAOYSA-N	244.216	2.181	0	1	BEAF	
C[C@@H](F)[C@@H](N)c1nc2ccc3ncccc3c2[nH]1	587126233	VVVRVZMUPHQFKX-RDDDGLTNSA-N	244.273	2.469	0	1	BEAF	
CCCc1c(O)ccc2c1O[C@H](C(C)=O)CC2=O	587489195	NHQVVJPLPSCXTH-ZDUSSCGKSA-N	248.278	2.268	0	1	BEAF	
O=C1CC[C@@H]2c3c([nH]c4ccccc34)CCN12	1857754880	RNABACPUNNGDFF-GFCCVEGCSA-N	226.279	2.388	0	1	BEAF	
COC(=O)C=CCCCCCCC(=O)OC	2356326317	WPHNPMDKEMPBAL-UHFFFAOYSA-N	228.288	2.229	0	1	BEAF	
CCC=CC=CC=C(C)[C@@H](O)C(C)(C)C(N)=O	2356699128	DWOFOGPRWRRTKH-GFCCVEGCSA-N	237.343	2.328	0	1	BEAF	
Cc1ccc(N2C(=O)c3ccccc3[C@@H]2O)nc1	4915598	IOFPIPAAYHPSKO-ZDUSSCGKSA-N	240.262	2.041	0	3	BEAF	aggregator
CCCOn1c(CC)nc2ccc(OC)cc21	5883297	HBGVIDLVQQWTSR-UHFFFAOYSA-N	234.299	2.446	0	1	BEAF	
CNc1nnc(-c2nsc3ccccc23)o1	29330374	KZVSRNGIXAFJKQ-UHFFFAOYSA-N	232.268	2.388	0	1	BEAF	
CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3	40379774	XFZCVBMZVIYKCQ-ONERCXAPSA-N	245.322	2.279	0	1	BEAF	
COc1cccc(SC[C@@H](C)NC(C)=O)c1	58583493	BTZZPTZDAHOEMB-SECBINFHSA-N	239.340	2.312	0	1	BEAF	
COc1cccc(S[C@@H](C)CNC(C)=O)c1	58592548	JXAUKESHFHRNAG-VIFPVBQESA-N	239.340	2.312	0	1	BEAF	
C[C@]1(CCc2ccc(Cl)cc2)COC(N)=N1	148458977	ZTUXDMGMXZTSSO-LBPRGKRZSA-N	238.718	2.376	0	1	BEAF	
Nc1cccc2c1[C@@H]1CN[C@@H]2[C@H]2CCC[C@H]21	194833228	VNZKKMGMOWIIAK-SZRLZVLASA-N	214.312	2.427	0	1	BEAF	
O=C1NCc2cc(-c3cccnc3)ccc2N1	299858296	GGYPNDLOEIGDJN-UHFFFAOYSA-N	225.251	2.384	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccnc(O)c2[nH]1	586911596	LVUZBNAEAWLRAA-WPRPVWTQSA-N	247.298	2.336	0	1	BEAF	
C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2cncnc2[nH]1	587966362	DEXBDJLSNDLMAY-DJLDLDEBSA-N	212.256	2.033	0	1	BEAF	
COc1cccc2[nH]c(/C=C/C=C/C(=O)O)nc12	587968747	PBFWAISRSGTLOV-ZESFLVPWSA-N	244.250	2.226	0	1	BEAF	
NCc1ccc([S@@](=O)c2ccccc2)s1	1857557803	LQVWRPGLRAJNSL-HNNXBMFYSA-N	237.349	2.374	0	1	BEAF	
CC1=C2[C@H](C=C3CCC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O	2356588517	XGWYTVVEGPJXCK-ZUVQAIGSSA-N	248.322	2.356	0	1	BEAF	
CC(C)[C@H]1O[C@H](C)Cc2nc(S)nc(O)c21	169302584	QAPFBRIUCJMIHT-HZGVNTEJSA-N	240.328	2.129	0	3	BEAF	
COc1ccc(-c2nc3cnccn3c2O)cc1	1491934	BEOQSIKCSHFUEF-UHFFFAOYSA-N	241.250	2.111	0	1	BEAF	
CN[C@@]12CC[C@H](CN)C[C@@H]1CCc1ccccc12	29570730	QIQULVBMGCYJCX-NOLJZWGESA-N	244.382	2.423	0	1	BEAF	
CN(N)[C@@H](c1ccccc1)[C@H](O)c1ccccc1	34055058	UZSBWSNIXUXPDF-LSDHHAIUSA-N	242.322	2.267	0	1	BEAF	
C[C@H]1OC[C@H]2S[C@]3(CCO[C@@H]3C)S[C@@H]12	38613545	KKEFRICKADNKCV-GRDBIXFFSA-N	232.370	2.127	0	1	BEAF	in-man
CC(C)[C@@H](C)NC(=O)OCCCc1c[nH]cn1	40491914	NTPXQKKNHPFURY-SNVBAGLBSA-N	239.319	2.113	0	1	BEAF	
Cc1cnc(N2CCCC2)nc1NCC1CC1	82212693	ICLMPKKTYNZCEC-UHFFFAOYSA-N	232.331	2.207	0	1	BEAF	
CC(=O)Oc1cc(C(C)C)cccc1=O	103296659	MXIFGPOBQOJDNG-UHFFFAOYSA-N	206.241	2.096	0	1	BEAF	
Cc1cc2c(c3c1CC[C@H](C)C3)[C@](C)(O)C(=O)O2	138483775	MBUDYEZDCIVEIC-AYVTZFPOSA-N	246.306	2.246	0	1	BEAF	
C=C(NC(C)=O)c1nc2cc(C)c(C)cc2[nH]1	587204545	WNBFMKLMVGUCLO-UHFFFAOYSA-N	229.283	2.287	0	1	BEAF	
C[C@@H]1OC(=O)C[C@@H](C2SCCS2)[C@H]1C	2356598440	PTDCOTJDZOSQCG-BIIVOSGPSA-N	232.370	2.380	0	1	BEAF	
CO[C@H]1CCN2C1=NCC[C@@]21CCC(C)(C)C1	2356675081	HAFKZVUKGWPUNX-SMDDNHRTSA-N	236.359	2.458	0	1	BEAF	
Cc1noc(C)c1-c1cc(NC2CC2)ncn1	4268241	HMSMIGKXNZHARS-UHFFFAOYSA-N	230.271	2.323	0	1	BEAF	
c1ccc(CCc2n[nH]c([C@@H]3CCOC3)n2)cc1	65490584	PFVOADLLTXRQRJ-GFCCVEGCSA-N	243.310	2.094	0	1	BEAF	
CCC[C@@H]1C[C@@H](O)C=CCCCC(=O)O1	253666981	IWZXZFNLDPFUKQ-WDEREUQCSA-N	212.289	2.189	0	1	BEAF	
CN1CCC[C@H]2Cc3ccc(O)cc3[C@@H]21	299823117	DIDKRKZDPMOUPT-GXFFZTMASA-N	203.285	2.331	0	1	BEAF	
CC[C@H](O)c1nc2cc(OC)cc(OC)c2[nH]1	586900755	LQCNKRBFGBBPSE-VIFPVBQESA-N	236.271	2.024	0	1	BEAF	
O=C1CCc2c1nc1cccc3c1c2CC3	587215803	VMPGEPSWOUAJHK-UHFFFAOYSA-N	209.248	2.462	0	1	BEAF	
COc1ccc2[nH]c(C)c([C@H](N)N=O)c2c1	957950236	HMEDAFMCLGGJRP-LLVKDONJSA-N	219.244	2.209	0	1	BEAF	
O=Cc1cccc(-c2cnc3ccc(F)nn23)c1	1772635197	WSIMQBVAVXJVGA-UHFFFAOYSA-N	241.225	2.348	0	1	BEAF	
CSc1nc2nc(Cl)c(Cl)nc2[nH]1	6425457	ANAOAGLEJXEOHI-UHFFFAOYSA-N	235.099	2.382	0	3	BEAF	
CN(C)c1ncnc2c1ncn2C1CCCC1	26944233	SHQDPUAPYNTMSV-UHFFFAOYSA-N	231.303	2.007	0	1	BEAF	
CNC(=O)CCCCCc1cccc2cncn12	29405012	ARNZODMJIMEWFV-UHFFFAOYSA-N	245.326	2.183	0	1	BEAF	
CCCCCC[C@@H]([C@@H](C)O)n1cnc(CO)c1	34633635	CDVIUGQUHCYOPP-YPMHNXCESA-N	240.347	2.268	0	1	BEAF	
CCOc1ccccc1N(CC)C(C)=O	1772629051	XZSZACIDOLIPJV-UHFFFAOYSA-N	207.273	2.458	0	1	BEAF	
CNc1nc(-c2ccncc2)nc2cnccc12	1857564240	YROLCTGOACBMNL-UHFFFAOYSA-N	237.266	2.129	0	1	BEAF	
CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1	51808	NPIPEGMWIPYGFS-UHFFFAOYSA-N	246.266	2.303	0	1	BEAF	
O=c1c2ccccc2n2n1Cc1ccccc1C2	1645541	SSYTYBGNQJIFQV-UHFFFAOYSA-N	236.274	2.213	0	1	BEAF	
Cc1nn(-c2ccccc2)c2nc(S)cnc12	1857106	STTKFZBNWMQRMM-UHFFFAOYSA-N	242.307	2.413	0	1	BEAF	
Cc1ccc2[nH]c3[nH]c(=S)[nH]c(=O)c3c2c1	5504082	CWFVFPLDAKTCCS-UHFFFAOYSA-N	231.280	2.375	0	1	BEAF	
Cc1ccccc1NC(=O)[C@@](C)(O)C(F)(F)F	13808640	UBCOMPVDKYLBBG-SNVBAGLBSA-N	247.216	2.247	0	1	BEAF	
O=c1ccsn1CCc1ccccc1	39215183	HSFILUIYMMOOFQ-UHFFFAOYSA-N	205.282	2.153	0	1	BEAF	
COc1ccc(-c2cc(C)cc(=O)n2O)cc1	144373675	HLHNMVILCCFUCC-UHFFFAOYSA-N	231.251	2.070	0	1	BEAF	
COc1cnc2cccc(OC)c2c1CC(C)=O	238786847	WWBBOPOWLDLFHD-UHFFFAOYSA-N	245.278	2.384	0	1	BEAF	
N[C@@H](c1ccsc1)c1nc2ccc(O)cc2[nH]1	587026254	WGEUYOOZQUGLTE-NSHDSACASA-N	245.307	2.378	0	1	BEAF	
CC(=O)c1ccc2nc(C[C@H](C)N(C)C)[nH]c2c1	587191070	KMTVDSPRJQBYMT-VIFPVBQESA-N	245.326	2.258	0	1	BEAF	
Nc1ncccc1Cc1nc2cccc(F)c2[nH]1	587254061	PQHBPZBVKIKZTG-UHFFFAOYSA-N	242.257	2.270	0	1	BEAF	
NC[C@]1(CC(=O)O)CC[C@H](Cc2ccccc2)C1	45392307	KLZGZONBEGYVSU-UKRRQHHQSA-N	247.338	2.449	0	1	BEAF	
CC(C)C1=NN=C[C@@H]1C1C[C@@H]2CC[C@@H](C1)N2	101871183	CZOVNUICRFQWIP-SDDRHHMPSA-N	219.332	2.230	0	1	BEAF	
COc1ccc(CCC(=O)CC(C)=O)cc1	136487791	AAVAZHXKSHERQA-UHFFFAOYSA-N	220.268	2.176	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2cc[nH]c(=N)c2[nH]1	586893416	XNJAUOBSJJNUGE-JVXZTZIISA-N	216.288	2.274	0	1	BEAF	
Cc1cc(C)n(Cc2cccc([C@@H](N)N=O)c2)n1	957993401	BCVPOFDBRSOYAD-ZDUSSCGKSA-N	244.298	2.272	0	1	BEAF	
N[C@H](Cc1nc(-c2ccccc2O)cs1)N=O	958040013	OLSNAYMCNODZKU-JTQLQIEISA-N	249.295	2.109	0	1	BEAF	
Cc1ccc(-c2noc3c2CCNCC3)cc1	1857761370	HZUVTGUCSFHZGQ-UHFFFAOYSA-N	228.295	2.338	0	1	BEAF	
COC1=CC(c2ccc[nH]2)=NC1=CNCC(C)C	2356425237	AWCGYYLRJSJSBC-UHFFFAOYSA-N	245.326	2.435	0	1	BEAF	
c1nc2cc3c(cc2o1)[C@@H]1CNC[C@H]3C1	28526229	UHNFCUJGZZMJNI-SFYZADRCSA-N	200.241	2.002	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@H]24)[C@@]1(c1ccccc1)[C@H]35	299815321	OPWWFTVBORMGFH-FWPJDLPFSA-N	237.346	2.413	0	1	BEAF	
Nc1nccc(-c2c[nH]nc2C2CCCCC2)n1	299850272	WMDCMCUCLUSNBZ-UHFFFAOYSA-N	243.314	2.497	0	1	BEAF	
C[C@@H](c1nc2cnccc2[nH]1)n1cc(Cl)cn1	587083053	ZPDHBHDSIJQVLF-ZETCQYMHSA-N	247.689	2.417	0	1	BEAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1	587236716	YHBWRXKCJCFKSF-VHSXEESVSA-N	243.310	2.029	0	1	BEAF	
COc1cc2c3c(c1)O[C@H](C(C)C)[C@@H](C2)C3=O	587443527	ARZZHAREJULOGR-IINYFYTJSA-N	232.279	2.467	0	1	BEAF	
CSC1=NCCN1C(=O)c1ccc(F)cc1	429386	ATSIRQOBKXWEJK-UHFFFAOYSA-N	238.287	2.001	0	1	BEAF	
c1ccc(CCN[C@@H]2CCc3n[nH]cc3C2)cc1	26486743	OVLLSQWJAWLJFE-CQSZACIVSA-N	241.338	2.099	0	1	BEAF	
O[C@@H]1[C@H]2CCC[C@@H]1[C@]1(O)CCCC[C@H]1C2	36384005	LGLZRUQGFUJOOH-NWBUJAPZSA-N	210.317	2.089	0	1	BEAF	
O=C1[C@H]2CCCC[C@H]2C(=O)N1Nc1ccccc1	101689518	RDNRYVQMJNDQST-TXEJJXNPSA-N	244.294	2.189	0	1	BEAF	
Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1F	118789401	OAXYYUPBCKQHBM-HZMBPMFUSA-N	248.301	2.355	0	1	BEAF	
COc1cc2nc([C@@H]3O[C@H]3C)[nH]c2cc1C	586917199	NUJJEYFZOJPYBB-WRWORJQWSA-N	218.256	2.340	0	1	BEAF	
Cc1cc2[nH]c([C@@H]3O[C@H]3C)nc2c(C)n1	586917899	YCZSXSRHNRWXCX-OIBJUYFYSA-N	203.245	2.035	0	1	BEAF	
C[C@@H]1CC(C)(C)c2nc3nc(O)nc(O)c3cc21	587562067	OSCGXAKKHFFMCZ-ZCFIWIBFSA-N	245.282	2.221	0	1	BEAF	
Nc1c(Cl)cc(Cl)cc1[C@H](N)N=O	957586058	JFCOXKIHTSLBMX-SSDOTTSWSA-N	220.059	2.299	0	1	BEAF	
CC[C@H](C)C1=C(C(=O)O)[C@H]([C@H](C)C(C)=O)CO1	2356324317	QBXZVKZUNGPRCO-XKSSXDPKSA-N	240.299	2.243	0	1	BEAF	
COC(=O)CCCCCCC/C=C/CO	14512624	AIHRLDOFCXDRCZ-VQHVLOKHSA-N	214.305	2.439	0	1	BEAF	
CC(=N)Nc1ccc(-c2cc[nH]n2)cc1	26720810	MAGYKZUHZNEAPH-UHFFFAOYSA-N	200.245	2.486	0	1	BEAF	
CN1CC[C@@]2(CCCc3ccc(O)cc32)C1	27721883	NXZRKBPMTSESCR-AWEZNQCLSA-N	217.312	2.302	0	1	BEAF	
O=C1[C@@H]2CC=CC[C@H]2N1Cc1ccccc1	28331333	DLPCTWLRLHIHDV-CHWSQXEVSA-N	213.280	2.364	0	1	BEAF	
O=C1CCCN2C(=N1)Sc1ccccc12	95563181	OMTRYCYVEIHYGX-UHFFFAOYSA-N	218.281	2.275	0	1	BEAF	
CNC(=O)CCCc1c[nH]c2ccc(F)cc12	95601162	PHWKGWFNQVQFGG-UHFFFAOYSA-N	234.274	2.376	0	1	BEAF	
C[C@@H](O)Cc1cc2c(o1)c(N)nc1ccccc12	96914102	OYJPIGQGZAVSDL-MRVPVSSYSA-N	242.278	2.487	0	1	BEAF	
CC(C)c1ccc(O)c2c1[C@H](O)[C@@](C)(O)CC2	198539735	PYTRVKJKYCINDC-KBPBESRZSA-N	236.311	2.246	0	1	BEAF	
Oc1nccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587966250	BXWJHNVJQNMBQG-DJLDLDEBSA-N	227.267	2.343	0	1	BEAF	
CC1=CC[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12	2356501295	USNIKHVJRCUVQY-SFDCQRBFSA-N	248.322	2.356	0	1	BEAF	
COc1cc(C(=O)C[C@H]2CCCCN2)ccc1O	5639612	YGESMQWDYGHJFP-LLVKDONJSA-N	249.310	2.116	0	1	BEAF	biogenic
O=C1CCC2=NCCc3c2n1c1cc(O)ccc31	6094165	BNFIDCOONSTWGB-UHFFFAOYSA-N	240.262	2.126	0	1	BEAF	biogenic
OC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	26012468	YFKAGZCIJHYSFZ-JKSUJKDBSA-N	237.302	2.123	0	1	BEAF	
Cc1c(O)nnn1Cc1ccc2ccccc2c1	27715099	JNOCXIIXJPTKBZ-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
C[C@@H]1OCOC[C@H]1[C@@H](c1ccccc1)N(C)C	39215618	CQWTUNAZBLBSGV-IACUBPJLSA-N	235.327	2.298	0	1	BEAF	
C[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1	95556707	XYKWPPPIKRYRLF-CHWSQXEVSA-N	221.300	2.014	0	1	BEAF	
Cc1ccc(C)n1-c1cccnc1C(=O)O	219894144	CTLCPRKATRDILR-UHFFFAOYSA-N	216.240	2.187	0	1	BEAF	
COc1cc2nc([C@@H]3CCOC3)[nH]c2cc1C	586912833	WUDFSJTUFNGQOR-SECBINFHSA-N	232.283	2.384	0	1	BEAF	
Cc1nc2cc(-c3cccs3)[nH]n2c(=O)c1C	100613263	DULYVEIKXXFRPW-UHFFFAOYSA-N	245.307	2.368	0	3	BEAF	
CC(C)CCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O	13461869	GDTDLFVRRJOGFD-GARJFASQSA-N	214.305	2.125	0	1	BEAF	biogenic
COc1cccc([C@@H]2Cc3nccn3C2)c1	40845410	OZJCKBRXCUUNCT-LLVKDONJSA-N	214.268	2.232	0	1	BEAF	
Cc1cc2nc(C[C@@H](C)O)[nH]c2cc1Cl	586891693	OTMNYOSSLURYAS-SSDOTTSWSA-N	224.691	2.448	0	1	BEAF	
CC[C@H](O)c1nc2cc(Cl)ncc2[nH]1	586900103	CVJZSLQZEBXZEM-ZETCQYMHSA-N	211.652	2.055	0	1	BEAF	
Clc1cnc2[nH]c(C3=COCC3)nc2c1	586912576	HXLMEFXCVOJMMD-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
Clc1ncc(-c2nc3cnncc3[nH]2)s1	587022962	GQCVPVZYDHILDE-UHFFFAOYSA-N	237.675	2.130	0	1	BEAF	
NC(=O)c1cnccc1C=Cc1ccccc1	1857623155	NJYVZKYKDVQUAH-UHFFFAOYSA-N	224.263	2.351	0	1	BEAF	
O=C(O)c1ccccc1-c1ccc(O)cc1O	13482103	HEWUQKSXWXCJKK-UHFFFAOYSA-N	230.219	2.463	0	1	BEAF	endogenous,in-man
CC[C@@H](C(=O)O)c1c(C(=O)O)[nH]c2ccccc12	13821251	ZMLNABDKOZAIDQ-SSDOTTSWSA-N	247.250	2.444	0	1	BEAF	
CN(C)[C@H](c1ccccc1)C1(C)COCOC1	39215615	PRUYILAFUFMQGD-CYBMUJFWSA-N	235.327	2.300	0	1	BEAF	
C=CC1=C(C(=O)O)[C@H](c2ccc(F)cc2)OC1	73224703	NWKUHVVHERVMDP-LBPRGKRZSA-N	234.226	2.464	0	1	BEAF	
Cc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1	101110140	SDYFMHMSGYIGGZ-UHFFFAOYSA-N	247.318	2.470	0	1	BEAF	
O=C(O)c1n[nH]c2c1C[C@H]1[C@H]2C12CCCCC2	101514373	ADQXTVQLMDRXSS-DTWKUNHWSA-N	232.283	2.328	0	1	BEAF	
CCCC1(c2nc3c(O)ncnc3[nH]2)CCC1	586877831	RJUTZNUSKJFYDP-UHFFFAOYSA-N	232.287	2.280	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2ccccc2[nH]1	586891761	VLCSKCRUILVKJH-GFCCVEGCSA-N	204.273	2.426	0	1	BEAF	
Cc1ccc(C)c2[nH]c([C@H](O)C(C)(C)CO)nc12	586900648	IJVXDXBAPMGKNR-LBPRGKRZSA-N	248.326	2.232	0	1	BEAF	
N[C@H](c1ccsc1)c1nc2cccc(O)c2[nH]1	587025601	OPRIVBHWRPNPJI-SNVBAGLBSA-N	245.307	2.378	0	1	BEAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(F)cnc2[nH]1	587961916	HFUZMQAXWRFASM-HTQZYQBOSA-N	247.273	2.255	0	1	BEAF	
CC[C@H](C)[C@@H]1NCCN(Cc2ccccc2)C1=O	27299985	NRDXUEAXWOLXLJ-JSGCOSHPSA-N	246.354	2.033	0	1	BEAF	
CC[C@]1(C)CC(=O)N(Nc2ccc(C)cc2)C1=O	40829457	KFVDRAUSQIKVHQ-CQSZACIVSA-N	246.310	2.497	0	1	BEAF	
COc1cc(OC)c2c(OC(C)=O)ccnc2c1	45300277	LYDSOVKEORDYNU-UHFFFAOYSA-N	247.250	2.177	0	1	BEAF	
Cc1ccncc1Cn1[nH]c2ccccc2c1=O	138047041	SAPSUQUIPZAYPE-UHFFFAOYSA-N	239.278	2.081	0	1	BEAF	
CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCC=C(CO)CO	169369640	BPKXTDIRERUUAY-QFSHSQKFSA-N	236.355	2.360	0	1	BEAF	
CC(C)C[C@H](O)c1nc2ccc(C(=O)O)cc2[nH]1	586901052	NPXSZMWADGADCU-NSHDSACASA-N	248.282	2.341	0	1	BEAF	
COc1cccc2c1NC(C)=C1C[C@H](CO)O[C]12	2356318766	VXSWEJFIACVTFV-SECBINFHSA-N	246.286	2.056	0	1	BEAF	
CCOCCOc1cccc2ccc(N)nc12	28371704	PVKHCFVJUHKBPZ-UHFFFAOYSA-N	232.283	2.232	0	1	BEAF	
O=C1c2ccccc2CCc2ncccc21	34381451	RKYPEHTYXRPKFT-UHFFFAOYSA-N	209.248	2.411	0	1	BEAF	
COc1cc(C[C@H](C)[C@H](C)CO)ccc1O	198857093	CBKWPYTUYHIJFT-VHSXEESVSA-N	224.300	2.208	0	1	BEAF	
Nc1ncccc1Cc1nc2ccccc2[nH]1	587254429	TWBDUBGEAPWZQR-UHFFFAOYSA-N	224.267	2.131	0	1	BEAF	
Cc1ccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2n1	587962412	IVDBVIKMZPLVPB-UWVGGRQHSA-N	243.310	2.424	0	1	BEAF	
CN(C)c1ncnc2[nH]c(-c3ccccc3)nc12	58582768	IQPNFFXSABWVQV-UHFFFAOYSA-N	239.282	2.086	0	1	BEAF	
O[C@@H]1CCC[C@H]2c3cccnc3CC[C@@H]12	169340670	IREZDVNAXQWVTB-UFGOTCBOSA-N	203.285	2.272	0	1	BEAF	
Cc1cnc2[nH]c([C@H]3CC(=O)OC3(C)C)nc2c1	586908145	JFLKEFBLGINVCE-MRVPVSSYSA-N	245.282	2.075	0	1	BEAF	
CO[C@@H]1c2cc(C)c(CCO)c(C)c2C(=O)[C@H]1C	1772619823	GMFLHZOMQMLJEA-BMIGLBTASA-N	248.322	2.358	0	1	BEAF	
C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@H]1CC[C@H]1[C@@](O)(C3)C2	2356769929	QZZDEMFYZNIFCD-PIFWCUCSSA-N	234.339	2.111	0	1	BEAF	
CN1CC=C(c2ncccc2Cl)CC1	36237991	DYEVMJXVMZRRPM-UHFFFAOYSA-N	208.692	2.454	0	1	BEAF	
NC(=O)c1cccc2ncc(-c3ccccc3)nc12	38340008	ZEZXGYQMUNSKBG-UHFFFAOYSA-N	249.273	2.396	0	1	BEAF	
CSc1nc([C@@H](O)C(C)(C)C)co1	40829449	HCIYAZDUVKAKHX-SSDOTTSWSA-N	201.291	2.476	0	1	BEAF	
COc1cc(/C=C/CCOC(C)=O)ccc1O	13339799	KLRIPGUKDNOFIB-HWKANZROSA-N	236.267	2.367	0	1	BEAF	
C[C@@H]1SCC2(CCN(C)CC2)S1	27896238	CFUCSCVDSHTGGL-MRVPVSSYSA-N	203.376	2.277	0	1	BEAF	
CC(=O)NCc1ccc(-n2nc(C)cc2C)cc1	64542586	LJOWCTZOGXLHPV-UHFFFAOYSA-N	243.310	2.125	0	1	BEAF	
CC1=C[C@H]2c3cccc(N)c3C(=O)C[C@H]2N(C)C1	85896119	VLDWRHQRFBFPJQ-WCQYABFASA-N	242.322	2.199	0	1	BEAF	
COc1ccc2c(c1)[C@@H]1CC[C@@](N)(C2)C1	100681519	YRCNLROYXCCGJM-ZWNOBZJWSA-N	203.285	2.216	0	1	BEAF	
CCCCCC[C@H](O)[C@H]1CCC(=O)O1	169622440	BCVDPRNPUNARHZ-VHSXEESVSA-N	200.278	2.023	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2cnncc2[nH]1	586886427	BSTMFKBKNJEEMV-CPCISQLKSA-N	202.261	2.257	0	1	BEAF	
Cc1ccc2nc(C3=COCC3)[nH]c2n1	586912577	IABOSKBEWMWXAK-UHFFFAOYSA-N	201.229	2.028	0	1	BEAF	
Oc1cccc2nc(COC(F)(F)F)[nH]c12	587123540	IXEYXCOYALRUEI-UHFFFAOYSA-N	232.161	2.305	0	1	BEAF	
OCc1ccc2nc(COC(F)(F)F)[nH]c2c1	587125155	QMWZTZNIZBYONO-UHFFFAOYSA-N	246.188	2.092	0	1	BEAF	
CC[C@H](C)c1nc2ccc(C(=N)N)cc2[nH]1	587955416	IVDMFBXHUNJUST-ZETCQYMHSA-N	216.288	2.360	0	1	BEAF	
CNc1ccc2ncc(-c3ccccc3O)n2n1	653664359	IYKWKELLWHIDAM-UHFFFAOYSA-N	240.266	2.144	0	1	BEAF	
CC/C=C\CCSc1nc(O)cc(O)n1	653838706	CBLJETOONBDEQN-ARJAWSKDSA-N	226.301	2.336	0	1	BEAF	
C[C@H]1CN2CC(C)(C)c3cccc(c32)CN1	1911574805	JHDOBWGFBFDSFC-JTQLQIEISA-N	216.328	2.276	0	1	BEAF	
CCC[C@H]1C(=O)Nc2cccc3ncn(c23)C1=O	5922820	LRFRFKHDOCURQI-QMMMGPOBSA-N	243.266	2.045	0	1	BEAF	
C1=NC[C@H]([C@@H]2C[C@@]23CCc2ccccc2C3)N1	13862134	AMXWFUMPTGFRGD-ZNMIVQPWSA-N	226.323	2.182	0	1	BEAF	
Cc1nnc(C)n1NC(=N)c1ccc(Cl)cc1	26989910	QMVVKYOQQXOYBP-UHFFFAOYSA-N	249.705	2.117	0	1	BEAF	
Fc1cc([C@H]2C[C@H]3CC[C@@H]2N3)cnc1Cl	27524977	PKAQUVZVSSGSES-MRTMQBJTSA-N	226.682	2.482	0	1	BEAF	
CCC[C@H]1CNCCN1c1ccc2[nH]ncc2c1	53276423	SKRQWFVNZMYZQL-ZDUSSCGKSA-N	244.342	2.141	0	1	BEAF	
COc1c(O)ccc(C(=O)c2ccccc2)c1O	103253923	CTCWYLTZEXJDHK-UHFFFAOYSA-N	244.246	2.337	0	1	BEAF	
CCCN1c2ccccc2CC[C@@H]1CNC(C)=O	473119907	NNJCGZMXZHXDFT-CQSZACIVSA-N	246.354	2.354	0	1	BEAF	
COc1c(Cl)c(O)cc2c1C(=O)O[C@@H](C)C2	2356442870	SMTOUPGUZZJDSZ-YFKPBYRVSA-N	242.658	2.156	0	1	BEAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@]21CCC[C@H]1O	2356780462	WYYLBHHFDCHFAL-SSYGJKRZSA-N	224.344	2.335	0	1	BEAF	
C[C@H](CCOC(=O)c1ccccc1)n1cncn1	43016782	PIHWYXBMKRYMEL-LLVKDONJSA-N	245.282	2.086	0	1	BEAF	
Oc1ccc2c(c1)[C@@H]1CCN(CC3CC3)C[C@@H]1O2	45337353	YFMAKEYSGUDBMC-WFASDCNBSA-N	245.322	2.353	0	1	BEAF	
CN(C)C(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21	100897625	YGLMVCVJLXREAK-RNWYCLNJSA-N	222.332	2.082	0	1	BEAF	in-vitro
CC[C@H]1[C@@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2	101836792	QEUYHXLQEGISHX-TVYUQYBPSA-N	243.310	2.363	0	1	BEAF	
Cc1cccc(C)c1C1C(=O)CCC1=O	299825537	YTHFKKKMMQEVJZ-UHFFFAOYSA-N	202.253	2.319	0	1	BEAF	
COc1nccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c12	586917251	OLMTUSPQLMULRQ-WPRPVWTQSA-N	247.298	2.454	0	1	BEAF	
C[C@H]1Cc2cc3c(O)nc(O)nc3nc2[C@H](C)C1	587562002	NJIAESPOJDEZOV-RNFRBKRXSA-N	245.282	2.122	0	1	BEAF	
CN1[C@H]2CC[C@@H]1CC(OC(=O)c1ccco1)C2	174800	JBTLJHIQAFDIPV-ZACCUICWSA-N	235.283	2.062	0	1	BEAF	
CCOC(=O)/C=C\Oc1ccccc1C	49582959	XIMJVWJHLRZDOI-HJWRWDBZSA-N	206.241	2.451	0	1	BEAF	
O=C1CCC[C@@H](c2nc3ccnc(O)c3[nH]2)CC1	586888852	YYEQCHYFCFBAMC-MRVPVSSYSA-N	245.282	2.280	0	1	BEAF	
COc1cccc2nc([C@@](C)(O)C(C)C)[nH]c12	586889333	MNRXUFZDZMVSTP-ZDUSSCGKSA-N	234.299	2.435	0	1	BEAF	
CC(C)C=C1CN2CCC[C@@H]2[C@@](C)(O)C1	2356713948	XAXHWNNCXDDRBC-OLZOCXBDSA-N	209.333	2.188	0	1	BEAF	
CC(=O)Oc1cc(C)nc2ccccc12	14491728	GJDXSZQKZFKEDP-UHFFFAOYSA-N	201.225	2.469	0	1	BEAF	
COc1ccc2[nH]cc3c2c1CC[C@@H]3NC(C)=O	26158135	HZMMIEPWZLRBQO-NSHDSACASA-N	244.294	2.300	0	1	BEAF	
CSc1nsnc1[C@@H]1CN2CCC[C@H]1C2	27443327	IWRXFVQLWUGWQY-JGVFFNPUSA-N	241.385	2.069	0	1	BEAF	
CN(C)[C@]1(C)CCc2ccccc2C1=O	28766947	LZTUZUPGTKMCSN-CYBMUJFWSA-N	203.285	2.136	0	1	BEAF	
COc1cc2snc(O)c2cc1OC	34278941	YUHYVLUZRNDPTM-UHFFFAOYSA-N	211.242	2.019	0	1	BEAF	
O=C1C[C@@](O)(CCC2CCCCC2)CO1	39149640	RVENPNREPAUWCG-LBPRGKRZSA-N	212.289	2.025	0	1	BEAF	
CO[C@@H](c1ccccc1)[P@@](=O)(O)OC	66156781	YPAATCUNRIAADK-SECBINFHSA-N	216.173	2.163	0	1	BEAF	in-vitro
C=CC1=C(C(=O)O)[C@@H](c2ccc(F)cc2)OC1	73224704	NWKUHVVHERVMDP-GFCCVEGCSA-N	234.226	2.464	0	1	BEAF	
C#CCSc1nnc2cnc3ccccc3n12	100895827	SFNFDBWNKXNGRV-UHFFFAOYSA-N	240.291	2.003	0	1	BEAF	
Cc1ccccc1-n1c(N)nc2ccc(O)nc21	118270240	ZLHVXYZJYQKPNR-UHFFFAOYSA-N	240.266	2.017	0	1	BEAF	
Cc1ncncc1-c1ccnc(NC(C)C)n1	299849390	DIZRBGIUCNZSBF-UHFFFAOYSA-N	229.287	2.062	0	1	BEAF	
CN1c2cccc(O)c2N=C2C=CC=C[C@@H]21	2356839750	LXUPWQPQZQCBAX-JTQLQIEISA-N	212.252	2.409	0	1	BEAF	
Cc1nn(C)c2[nH]c3ccc(Cl)cc3c(=O)c12	14959862	NXLDJJVNHZEZER-UHFFFAOYSA-N	247.685	2.377	0	1	BEAF	
Cc1nc2c(o1)C[C@@H]1C=CC=CC1=C[C@@H]2O	27552300	ASJADAHIFLSWLG-QWRGUYRKSA-N	215.252	2.241	0	1	BEAF	
CN1CCC[C@H]1COc1cccc([N+](=O)[O-])c1	34483341	ZHZQMBCYDKNEHH-NSHDSACASA-N	236.271	2.068	0	1	BEAF	
N=C(N)Oc1ccc(Cc2ccc(O)cc2)cc1	40379292	NLBCVCFTVIXDBE-UHFFFAOYSA-N	242.278	2.255	0	1	BEAF	
C[C@]12[C@H]3C[C@H](C[C@H]31)[C@@]2(C)CCC=C(CO)CO	238757570	BPKXTDIRERUUAY-KHMAMNHCSA-N	236.355	2.360	0	1	BEAF	
N[C@H]1CCc2cccc(-c3ccco3)c2CC1=O	473083113	MNAAHJHCEJIDPN-ZDUSSCGKSA-N	241.290	2.332	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN=O)O2	587385230	CFTLZHLSQJEGPM-GFCCVEGCSA-N	234.255	2.068	0	1	BEAF	
CC1(C)C[C@@H]2C(=O)[C@@H]3C[C@@H]3[C@](C)(O)CC[C@@H]21	2356668833	CXOPZZWZWLKEBP-ADADXYTCSA-N	222.328	2.399	0	1	BEAF	
C[C@@H]1[C@H](O)C=C2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@]21C	2356721860	QRVSAVYBBHXMDC-AJEUDMOSSA-N	236.355	2.357	0	1	BEAF	
CCOC(=O)/C=C\C=C\CCC[C@@H](C)O	14447539	LTHMZLZFQXPZHS-BTIHDQLTSA-N	212.289	2.213	0	1	BEAF	
CCCc1oc2ccccc2c(=O)c1O	28875438	LOMWKJXWDWWKNE-UHFFFAOYSA-N	204.225	2.451	0	1	BEAF	
Cc1[nH]c(=O)n(C)c1-c1ccc(OC(C)C)cc1	29128572	SJVLREATVGQGOP-UHFFFAOYSA-N	246.310	2.476	0	1	BEAF	
O[C@H]1CCC[C@@H]2c3cccnc3CC[C@@H]12	40676880	IREZDVNAXQWVTB-XWIASGKRSA-N	203.285	2.272	0	1	BEAF	
CCn1c(C2=CC=NCC2)nc2cnccc21	169718871	BHEBSUUMAHFRQQ-UHFFFAOYSA-N	226.283	2.309	0	1	BEAF	
CCn1c(NC2CC2)nc2ccsc2c1=O	299867571	QIDBHCSCFZORMZ-UHFFFAOYSA-N	235.312	2.052	0	1	BEAF	
Clc1cncc2nc(C3=COCC3)[nH]c12	586911856	AGDGOPLYEZLXEJ-UHFFFAOYSA-N	221.647	2.373	0	1	BEAF	
C[C@@H](F)[C@H](N)c1nc2cccc(F)c2[nH]1	587124344	NHBKWWFCLRGBRA-XRGYYRRGSA-N	211.215	2.060	0	1	BEAF	
COc1ccc(C)c2c1C(=O)O[C@@H](C)C2	13460767	PUHAIJJCXSKQQD-QMMMGPOBSA-N	206.241	2.105	0	1	BEAF	biogenic
COc1ccc2c(c1)[C@H]1OC(=O)N[C@H]1CCC2	26638113	YXWDPYMFXIOIGS-NWDGAFQWSA-N	233.267	2.181	0	1	BEAF	
Oc1nc2nonc2nc1-c1ccccc1Cl	26839747	PRXMCJMFAKOCDS-UHFFFAOYSA-N	248.629	2.039	0	1	BEAF	
C[C@]12CCCC[C@@]1(O)OC(=O)C=C2c1ccoc1	95591429	WYPHLVAKYYKFMC-ZIAGYGMSSA-N	248.278	2.489	0	1	BEAF	
COc1cc2c(cc1OC)-c1nocc1CC2	169337827	WTKZGXMSOCPUSI-UHFFFAOYSA-N	231.251	2.457	0	1	BEAF	
C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO	169647624	PEYLVIRXSYMEHY-CCCRVJQASA-N	238.371	2.438	0	1	BEAF	biogenic
COc1cc2c(cc1OC)[C@H]1NCCC[C@H]1C2	299831712	QNEFWYSQFKTFTK-XPTSAGLGSA-N	233.311	2.301	0	1	BEAF	
CC(C)(C)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2n1	587246130	DKPZNMCMZCLYLS-IUCAKERBSA-N	244.342	2.460	0	1	BEAF	
CCC=CC[C@@H]1[C@H](O)CC[C@@H]1CC(=O)OC	2356565092	OOYCGMQJIWHWHA-GRYCIOLGSA-N	226.316	2.293	0	1	BEAF	
CCCCNC[C@H]1CCc2ccc(O)cc2O1	1895570	PLFNWLNAVFWLFO-CYBMUJFWSA-N	235.327	2.476	0	1	BEAF	
NC(=O)c1ccc(-n2ccc3ccncc32)cc1	73314418	DSFXIWOHABSANB-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	
CC(C)=CN1CCn2c(=O)[nH]c3cccc(c32)C1	101654705	JSFSKGIBKHIHCG-UHFFFAOYSA-N	243.310	2.069	0	1	BEAF	
Cc1cccc2c1N1C(=S)N[C@H](C)C[C@H]1N2	103201900	RVLOSHMABBXVTE-SCZZXKLOSA-N	233.340	2.220	0	1	BEAF	
CC/C=C\COCN1C=CN(C)/C1=C/N=O	140604600	SHSDJRPWCQAIRP-JXWPTCDWSA-N	223.276	2.211	0	1	BEAF	
NC(COc1ccccc1)COc1ccccc1	197703039	RQQFIYSUXYYPRD-UHFFFAOYSA-N	243.306	2.472	0	1	BEAF	biogenic
CC[C@@H]1OCCC[C@H]1c1nc2cc(=N)[nH]cc2[nH]1	586911192	KWSIWIQFWNSCLC-KCJUWKMLSA-N	246.314	2.043	0	1	BEAF	
CC(C)(O)[C@@H]1CC[C@@H]2CO[C@]3(C)C=CO[C@]23C1	2356753519	GDDABBOXGREHBN-HBJVGIJOSA-N	238.327	2.245	0	1	BEAF	
Clc1ccc2c(c1)CC[C@]1(CN=CN1)C2	13743715	HKLGGYLUMDHYNS-GFCCVEGCSA-N	220.703	2.199	0	1	BEAF	
CCc1nnc2ccc(-c3ccccc3)nn12	27703726	YNILUOVXEMLGRR-UHFFFAOYSA-N	224.267	2.354	0	1	BEAF	
CO[C@@H]1C=C(C(=O)O)[C@H](OC)c2ccccc21	28397223	LURNRHSEXPOZFS-VXGBXAGGSA-N	234.251	2.086	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1N(Cc1ccccc1)C2	100647421	XFDLNDUXOKYOCU-SOUVJXGZSA-N	245.322	2.213	0	1	BEAF	
CC(C)C(=O)CC[C@]1(C)O[C@@]2(C)CC[C@@H]1[C@H]2O	138193333	PSWMHTFYMCTPET-ZZVYKPCYSA-N	240.343	2.310	0	1	BEAF	
N[C@@H](N=O)c1ccc2nc(C3=COCC3)[nH]c2c1	586913930	VZSVFNCSKHKKAL-NSHDSACASA-N	244.254	2.048	0	1	BEAF	
N[C@H](N=O)c1ccc(OC(F)(F)F)cc1	958521385	JVTPVUYNONYAAF-SSDOTTSWSA-N	220.150	2.309	0	1	BEAF	
CN(C)C[C@H]1[C@H]2CC[C@@](c3ccccc3)(C2)[C@@H]1O	1857646025	HGNFUCJMHJYHIN-HNKHHVNMSA-N	245.366	2.277	0	1	BEAF	
C[C@@]12CCC3=C(COC3=O)[C@H]1CCC(=O)C2	3653052	OCLUXIQGSXDQNA-YPMHNXCESA-N	220.268	2.009	0	1	BEAF	biogenic
O=C1CC(c2ccc[nH]2)=NN1c1ccccc1	5849682	GYDLKQZKKBEXIK-UHFFFAOYSA-N	225.251	2.156	0	1	BEAF	
COc1ccccc1C1=CCN(C)CC1	5966297	GDTMBMBZMQETLR-UHFFFAOYSA-N	203.285	2.414	0	1	BEAF	
CC[C@H]1[C@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2	13657521	QEUYHXLQEGISHX-ZWKOPEQDSA-N	243.310	2.363	0	1	BEAF	
C=Cc1c(OC)cc2c(c1OC)OCO2	14829548	XXQUINKHHYKIHJ-UHFFFAOYSA-N	208.213	2.076	0	1	BEAF	
O=C(O[C@@H]1C[C@H]2CCC[C@@H]1N2)c1ccccc1	26502867	AKLGENRCHBXEKW-FRRDWIJNSA-N	231.295	2.126	0	1	BEAF	
Cc1ccc2c(c1O)CC[C@H](N(C)C)C2	27859811	RVUVRHTUYVYBIH-NSHDSACASA-N	205.301	2.120	0	1	BEAF	
Cc1cnc2[nH]c3c(C)nc(C(=O)O)cc3c2c1	28867923	LVZZFABHVYKIAX-UHFFFAOYSA-N	241.250	2.426	0	1	BEAF	
CCCc1nnc(SC)n2c(C)ncc12	29462541	IBQKWOVFZJNHBJ-UHFFFAOYSA-N	222.317	2.107	0	1	BEAF	
C[C@H]1CO[C@]2(C)Oc3cc(O)cc(O)c3C[C@H]12	34584104	JRVROSQSWLPQMV-JVQVWZCXSA-N	236.267	2.031	0	1	BEAF	
CCOC(=O)C1=C[C@H]2c3ccccc3N[C@H]2C=N1	49606034	RWFIRDIGYNJPOU-GWCFXTLKSA-N	242.278	2.096	0	1	BEAF	
CC1(C)[C@H]2C[C@H]3SCC(=O)O[C@@]3(C)C[C@@H]21	105509857	YOBUCQAMBRSDSP-UOKLYIGXSA-N	226.341	2.470	0	1	BEAF	
N[C@H](N=O)c1ncc(C(F)(F)F)cc1Cl	957626657	HIKXBIZYMSBJHC-ZCFIWIBFSA-N	239.584	2.478	0	1	BEAF	
N[C@@H](N=O)c1cccc(CN2CCCCC2)c1	957737299	RIFRPTLGVNCAKZ-ZDUSSCGKSA-N	233.315	2.396	0	1	BEAF	
COC1=CC(=CN=O)NC(c2ccccn2)=C1	2356703532	IPIFYDJKEIWQCW-UHFFFAOYSA-N	229.239	2.164	0	1	BEAF	
CN(C)[C](N=c1cc[nH]cc1)c1ccccc1	2356857273	FUPOXIGOWKKJDC-UHFFFAOYSA-N	226.303	2.015	0	1	BEAF	
CC(=O)O[C@@H]1[C@@H]2CC[C@H](N3CCCC3)[C@H]1CC2	13153987	CZWCEQDXTOFCIV-RFQIPJPRSA-N	237.343	2.203	0	1	BEAF	
CN1CCN=C1Cc1cnc2ccccc2c1	13487908	FGKPHSPPJRNKJP-UHFFFAOYSA-N	225.295	2.121	0	1	BEAF	
Clc1nccnc1C1=C[C@@H]2CC[C@H](C1)N2	26173211	LXLWXAOTFOBSTC-DTWKUNHWSA-N	221.691	2.038	0	1	BEAF	
Clc1ccccc1-c1nnc2ncccn12	104920226	MBFMZMRNWNSBEB-UHFFFAOYSA-N	230.658	2.445	0	1	BEAF	
Cc1ccnc2[nH]c([C@@](C)(O)C(C)C)nc12	586892933	YICHMEJCCVNGPU-LBPRGKRZSA-N	219.288	2.130	0	1	BEAF	
OC[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1	27425280	WPRITGBJGHUHOS-CYBMUJFWSA-N	244.290	2.416	0	1	BEAF	
Clc1cnc2scc(C3=NCCN3)c2c1	28871758	WVRTXBFAIRVUPT-UHFFFAOYSA-N	237.715	2.300	0	1	BEAF	
C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(O)CO)C1(C)C	38590485	VVQCFCMDMCMZBG-AOWZIMASSA-N	238.371	2.438	0	1	BEAF	
NCCC[C@@H]1CCO[C@H](c2ccccc2)O1	71294403	OCEQACROYVKLBC-OLZOCXBDSA-N	221.300	2.230	0	1	BEAF	
COc1cc(O)c(-c2cc(C)[nH]n2)c(OC)c1	84602748	KICUMULTJKEIEU-UHFFFAOYSA-N	234.255	2.108	0	1	BEAF	
CNC(=O)/C=C1/CCc2ccc(Cl)cc21	90159892	GIDZQURZLZQENY-TWGQIWQCSA-N	221.687	2.416	0	1	BEAF	
COc1ccc2[nH]cc(Cc3nnc(C)o3)c2c1	473168069	JKHSLYJLXZHECY-UHFFFAOYSA-N	243.266	2.459	0	1	BEAF	
CC(C)Oc1ccccc1O[C@H](C)C1=NCCN1	13805996	YQBKUZKHVPTFOO-LLVKDONJSA-N	248.326	2.243	0	1	BEAF	
COc1cc(OC)c2c(C)nc(CO)cc2c1	15119292	USAYTWYUCPDKEL-UHFFFAOYSA-N	233.267	2.053	0	1	BEAF	
COC(=O)c1cc2c(cn1)[nH]c1ccc(O)cc12	26025585	UULFOYXSWNADTF-UHFFFAOYSA-N	242.234	2.208	0	1	BEAF	
Cc1nc2ncnn2c2c1[C@H](C)CN2C(C)(C)C	28019238	WWWPJELEWWQLSV-MRVPVSSYSA-N	245.330	2.155	0	1	BEAF	
CCCn1c(-c2ccco2)nc2c(N)ncnc21	103272030	GKECZGRACAHMPZ-UHFFFAOYSA-N	243.270	2.079	0	1	BEAF	
O=C1C[C@H](Sc2ccc(F)cc2Cl)N1	299870565	WKZWUIVBIMTASR-VIFPVBQESA-N	231.679	2.417	0	1	BEAF	
Cc1cncc2nc([C@H]3CC(=O)OC3(C)C)[nH]c12	586910024	NBYQAGTYAPTWFZ-MRVPVSSYSA-N	245.282	2.075	0	1	BEAF	
CO[C@@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587403808	RGWKSHIUORKVIY-TZMCWYRMSA-N	247.294	2.090	0	1	BEAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cccnc2[nH]1	587962361	IBLDVWZGPLECGF-IUCAKERBSA-N	229.283	2.116	0	1	BEAF	
COc1ccc2c(c1)[C@@H](CCNC(C)=O)CC2	21167	UOVGAGSCHHZUPU-GFCCVEGCSA-N	233.311	2.251	0	1	BEAF	
CC(C)=CCC/C(C)=C/COC(CO)CO	13479529	IHQBZCFMLGHULS-KPKJPENVSA-N	228.332	2.049	0	1	BEAF	
Nc1cccc(-c2ccc3c(N)[nH]nc3c2)c1	34604769	UAKMDPJLEZPBAJ-UHFFFAOYSA-N	224.267	2.394	0	1	BEAF	
CC(C)=CC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	238774735	PFQFRMFXPJMNJJ-GDNZZTSVSA-N	223.316	2.121	0	1	BEAF	
C[C@H](Cc1nc2c(Cl)ccnc2[nH]1)N(C)C	587192692	ZIQLWMJTGAQWPY-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
CC(=O)[C@]12C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H]1OC2=O	2356393991	ZVAYEZANAWWTBN-FTSPSDRYSA-N	236.311	2.333	0	1	BEAF	
C=CC=C[C@@H]1OC[C@@H](C=CC=CC)[C@H]1O	2356598892	DTLKTHCXEMHTIQ-FRRDWIJNSA-N	206.285	2.237	0	1	BEAF	
O=C1CC[C@]2(c3ccc(F)cc3)OCCCN12	3636650	OYARXWWFTYDBCS-CYBMUJFWSA-N	235.258	2.021	0	1	BEAF	
O=c1oc(Nc2nccs2)nc2ccccc12	13779189	UIQADKIQCPHBQD-UHFFFAOYSA-N	245.263	2.388	0	1	BEAF	
CC(C)Oc1ccc2nc3[nH]c(=O)[nH]c3cc2c1	13824575	FPYRERVDZQWRBO-UHFFFAOYSA-N	243.266	2.192	0	1	BEAF	
Cn1nc(N)c2cnc(-c3ccccc3)cc21	72111417	RAYWSVLODCWTPA-UHFFFAOYSA-N	224.267	2.218	0	1	BEAF	
Cc1nc2c(O)oc3ccccc3c-2n1	103523960	ZEOUIURDQQEPFN-UHFFFAOYSA-N	200.197	2.342	0	1	BEAF	
CC[n+]1cccc2c1CC[C@H]1[C@@H]2CCC[C@H]1O	261178381	VLNXDCRXDURMEC-OSAQELSMSA-N	232.347	2.185	0	1	BEAF	
CC[C@@]1(C)C[C@@H]1c1nc2cncnc2[nH]1	586885913	AKTRRQCUSAFHES-HQJQHLMTSA-N	202.261	2.257	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnco1)O2	587395634	SSOGDDOYRCRHJJ-NSHDSACASA-N	244.250	2.272	0	1	BEAF	
CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2	212385	MTWNYZLGPQWNAM-MJBXVCDLSA-N	235.371	2.436	0	1	BEAF	
COC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21	28637476	CKOYIMJBVVHQEG-CMPLNLGQSA-N	232.283	2.157	0	1	BEAF	
NCC[C@@H]1CC[C@@H](CCc2ccc(O)cc2)O1	40865756	XXFWDPHWYVNJQG-KGLIPLIRSA-N	235.327	2.221	0	1	BEAF	
Cc1cccc([C@@H]2NC(=S)N3CCCCN23)c1	96921400	JWAHMUUEBIDOFL-GFCCVEGCSA-N	247.367	2.195	0	1	BEAF	
CN(C)CCCN1CC[C@]2(C[C@@H]3CC[C@@H]2C3)C1	100858158	YAFDVNIMACYTHG-KFWWJZLASA-N	236.403	2.450	0	1	BEAF	
CC[C@@]12C=C[C@H](O1)[C@H]1CCCC[C@H]2C1=O	103173575	SHHMUXFBIISCDY-BLFANLJRSA-N	206.285	2.479	0	1	BEAF	
CCCC(=O)N[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@@H]53	195477160	PBKXDKBOHVPXKQ-SVLUIRTISA-N	245.366	2.439	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1N(C)CCO	587636060	YQSSABYZCJZRJO-UHFFFAOYSA-N	222.263	2.044	0	1	BEAF	
CCc1ccc(O)c2c1C[C@@H](C)OC2=O	1857569387	CKVIIMBUWPSSEO-SSDOTTSWSA-N	206.241	2.056	0	1	BEAF	
Cc1cc(C)c2[nH]ccc2c1CC1=NCCN1	1911585569	FHILOBHBDKFUMF-UHFFFAOYSA-N	227.311	2.329	0	1	BEAF	
NC(=O)[C@H]1CCc2c([nH]c3ccc(Cl)cc23)C1	13677626	AAALFTUMOWSRRM-ZETCQYMHSA-N	248.713	2.412	0	1	BEAF	
C[C@H]1Cc2ccccc2C(=O)[C@@H]1n1ccnc1	27330551	GULVRXGPQLYDGX-GXFFZTMASA-N	226.279	2.499	0	1	BEAF	
CCOP(=O)(OCC)[C@H]1CN1C(C)C	71282247	SBGCVMMWLIQWAK-RGURZIINSA-N	221.237	2.303	0	1	BEAF	
COCCNc1cc(-c2ccc(F)cc2)ncn1	82160967	RGJXLGQPTZNBLB-UHFFFAOYSA-N	247.273	2.341	0	1	BEAF	
CN(C)C(=O)N[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100897629	QOBMKVRRANLSMZ-ZIQFBCGOSA-N	222.332	2.082	0	1	BEAF	in-vitro
Oc1ccc2cc3c(cc2n1)[C@@H]1CNC[C@@H]3C1	101058154	SMACJRJUIUCUKX-UWVGGRQHSA-N	226.279	2.115	0	1	BEAF	
CN(C)CCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2N	102250633	JVQRTKGMFSEFHY-HIKVSJJOSA-N	236.403	2.482	0	1	BEAF	
COC(=O)c1cc(O)c(C(C)C)c(OC)c1O	238758155	DOWVCXFTRZKOAB-UHFFFAOYSA-N	240.255	2.016	0	1	BEAF	
Oc1nncc2nc(/C=C/c3ccsc3)[nH]c12	587026370	UMWOXWLGGWXVRQ-OWOJBTEDSA-N	244.279	2.290	0	1	BEAF	
CCOP(=O)(OCC)[C@]1(C)C=CC=[N+]1[O-]	28569600	MIAHRNRPMIBMFS-SECBINFHSA-N	233.204	2.120	0	1	BEAF	
CCc1ccc(CN2CCCNC2=S)cc1	45367523	MQRZNSSLJOBSIM-UHFFFAOYSA-N	234.368	2.329	0	1	BEAF	
COC(=O)[C@H]1[C@H](c2ccccc2)[C@H]2CC[C@H]1N2C	100805944	ODWJKBSYGHJPOP-AAVRWANBSA-N	245.322	2.036	0	1	BEAF	
C[C@H]1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1	150199271	MLYYYJSVHUVZHH-SSDOTTSWSA-N	239.278	2.139	0	1	BEAF	
Cc1cccc([C@H]2CN3CCSC3=N2)c1	169314178	VZSOEIVNAHCWHI-LLVKDONJSA-N	218.325	2.455	0	1	BEAF	
C[C@@H](O)CCCCCCCC[C@@H](O)CC(=O)O	219959221	HPJWICKUAUMTPD-VXGBXAGGSA-N	246.347	2.324	0	1	BEAF	in-vitro
Oc1ccc([C@H]2CN3CCCC[C@H]3CO2)cc1	299846608	HCJMDVYKFTULRC-GXTWGEPZSA-N	233.311	2.318	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cc3c(cc2[nH]1)OCO3	587259019	PCLHFFJZRAPHLV-LLVKDONJSA-N	247.298	2.338	0	1	BEAF	
CC[C@H](C=C[C@@]1(C)C[C@@H](O)C(=O)O1)C(C)C	2356500607	YOVOSAKDAZXQLZ-WZRBSPASSA-N	226.316	2.291	0	1	BEAF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)[C@H](C)[C@@H]12	14454179	PVRPBMBRMSXIHM-GRLWGSQLSA-N	246.306	2.276	0	1	BEAF	
C[C@H]1Oc2ccccc2-n2cc(C(=O)O)nc21	40465234	MDMSIXNZTBZMLW-SSDOTTSWSA-N	230.223	2.024	0	1	BEAF	
CCCc1ccccc1O[C@@H](C)C1=NCCN1	96934308	NFKNRFTZWQGNTI-NSHDSACASA-N	232.327	2.408	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@H]1[C@@H]2OC(=O)[C@@H]1C	257391395	BXBCLQRTBGRRDB-FRWLMAKKSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
Nc1c(F)cc(-c2nc3cccnc3[nH]2)cc1F	587134514	IFHJGKYEHKKPPN-UHFFFAOYSA-N	246.220	2.485	0	1	BEAF	
O=C(O)C[C@H]1c2ccccc2N=C2CCCN21	2356456899	VLDUIJLXHYAIPZ-NSHDSACASA-N	230.267	2.342	0	1	BEAF	
CCc1c(O)cc(CCC(C)C)oc1=O	2356795687	MJDJDERKWKTSCK-UHFFFAOYSA-N	210.273	2.496	0	1	BEAF	
O=C1C[C@H](c2ccccc2Cl)n2nccc2N1	72176339	ZUARKLPJOIDIEJ-SNVBAGLBSA-N	247.685	2.468	0	1	BEAF	
COCCCNCc1coc(-c2ccccc2)n1	72185994	SFZXEOHIGKYJOH-UHFFFAOYSA-N	246.310	2.468	0	1	BEAF	
CCC1=Nc2c(C)nn(CC)c2C2=N[C@@H](C)CN12	100926751	ZTXGGKAKTFNRJE-QMMMGPOBSA-N	245.330	2.116	0	1	BEAF	
CCCC/N=c1/cc(C)oc(O)c1C(C)=O	102901904	MAHWLQBXKZMHHS-RAXLEYEMSA-N	223.272	2.197	0	1	BEAF	
Cc1c(C(=O)O)nc2cccc3c2c1CC3	587215483	PCAXARFCHFBMSM-UHFFFAOYSA-N	213.236	2.340	0	1	BEAF	
COc1cc(C=CCCOC(C)=O)ccc1O	2356606963	KLRIPGUKDNOFIB-UHFFFAOYSA-N	236.267	2.367	0	1	BEAF	
CC(C)=CCc1c(O)cc(C=O)c(C=O)c1O	13334595	PTTDDDIGARBEKV-UHFFFAOYSA-N	234.251	2.232	0	1	BEAF	biogenic
C[C@H]1NC(NC[C@H]2CCCO2)=Nc2ccccc21	29130917	XJJFHVFYLDRUNX-GHMZBOCLSA-N	245.326	2.107	0	1	BEAF	
Cc1ccc2c(n1)C[C@@H](C(=O)CCO)CC[C@@H]2C	200015534	CIPXPFHZHAHVKR-JQWIXIFHSA-N	247.338	2.398	0	1	BEAF	
C[C@@H]1c2[nH]c3c(O)cccc3c2CCN1C	238739443	ZTTDCYFRTLWVJV-MRVPVSSYSA-N	216.284	2.422	0	1	BEAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cccnc2[nH]1	587962359	IBLDVWZGPLECGF-BDAKNGLRSA-N	229.283	2.116	0	1	BEAF	
COc1ccccc1-c1cccc(NC(=N)N)n1	1857633657	OZXIHYHHHDNNPV-UHFFFAOYSA-N	242.282	2.063	0	1	BEAF	
O=C1N[C@@]2(c3ccccc3)CCCCCN1C2=O	13797029	MNVKFVQOGNESFK-CQSZACIVSA-N	244.294	2.008	0	1	BEAF	
CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1CC)N2C	28259875	PJJUIEUCPSGLBV-HNCHTBHHSA-N	209.333	2.474	0	1	BEAF	
c1ncc2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1	72109870	IBWDQBDJDAPCMC-IQJOONFLSA-N	214.272	2.187	0	1	BEAF	
CC(C)/C=C\c1ccc2c(O)nc(O)nc2n1	587560978	JBMUNDPZBXJVEE-ARJAWSKDSA-N	231.255	2.105	0	1	BEAF	
Cc1cc2c(cc1F)[C@H](c1c[nH]nc1C)NCC2	962142967	HKRKGOPOLCZRBT-CQSZACIVSA-N	245.301	2.401	0	1	BEAF	
CCc1c(O)nc2ccccc2c1OC(C)=O	1857752193	XGWWITWLRDWMPQ-UHFFFAOYSA-N	231.251	2.428	0	1	BEAF	
CN(C)C(=O)CCC(=O)c1c[nH]c2ccccc12	4656527	FADAEBLPKHQOCG-UHFFFAOYSA-N	244.294	2.219	0	1	BEAF	
CCN(CC)CCCNCCCCCC(C)=O	28022750	XVLQGRYFWZNFMQ-UHFFFAOYSA-N	242.407	2.457	0	1	BEAF	
O=C1CCCCC[C@@H]1n1cnc2ccc(O)nc21	118267263	PRZZLVWZGGUDLU-JTQLQIEISA-N	245.282	2.211	0	1	BEAF	
CCN1C[C@H]2C[C@H]1CN2c1ccc(Cl)nc1	253658952	CRVWNRYOWGWTTK-WDEREUQCSA-N	237.734	2.018	0	1	BEAF	
Cc1c(F)ccc2nc(CC3CC(N)C3)[nH]c12	587255314	LGQUANPODOJBOH-UHFFFAOYSA-N	233.290	2.290	0	1	BEAF	
COc1cccc2cc3c(cc12)C(=O)N(C)C3=O	1857621406	MDHIOMHVMQMKEX-UHFFFAOYSA-N	241.246	2.074	0	1	BEAF	
O=C(O)C(=O)Cc1ncc(-c2ccccc2)s1	28365851	DSDGEFSKXBALGO-UHFFFAOYSA-N	247.275	2.006	0	1	BEAF	
Cc1c(O)cc(CC(=O)c2ccccc2)oc1=O	29485641	KOTFPNOCGYLHOZ-UHFFFAOYSA-N	244.246	2.079	0	1	BEAF	
O=C(O)c1[nH]nc2c1C[C@@H](c1cccs1)C2	62224389	SFQJREZXBUMOEM-ZCFIWIBFSA-N	234.280	2.052	0	1	BEAF	
COc1cc2c(cc1O)[C@H]1CCCN1CC2	169309105	DWRNFZKLXGRMQH-LLVKDONJSA-N	219.284	2.094	0	1	BEAF	
CC[C@@H](C)c1cc(OC(=O)N(C)C)no1	299869154	UBEFCLRADBKPQP-SSDOTTSWSA-N	212.249	2.249	0	1	BEAF	
Cc1cc2c(cc1F)[C@](C)(c1cn[nH]c1)NCC2	962303261	WECALQBIJKCALP-AWEZNQCLSA-N	245.301	2.266	0	1	BEAF	
CC1=C[C@H](O)CC(C)(C)[C@H]1C=C[C@H](C)O	2356643618	YTPJSSUCMUKHHN-SRVKXCTJSA-N	210.317	2.277	0	1	BEAF	
O=[S@]1c2ccccc2SN1C1CC1	6583366	PAGJYUKMTFEAPK-CYBMUJFWSA-N	211.311	2.194	0	1	BEAF	
COC(=O)C[C@H](O)CCCCCCCC(C)=O	14497375	HIVPYRXMOMQRRU-GFCCVEGCSA-N	244.331	2.230	0	1	BEAF	
O[C@H]1CCCC[C@@H]1N1CC2CCC(CC2)C1	28234915	IARIRTLONWFFST-HOAMVYINSA-N	223.360	2.412	0	1	BEAF	
CC(C)Cc1cc2c(N)cccc2c(=O)[nH]1	96282486	AONLVMGYUQMXFQ-UHFFFAOYSA-N	216.284	2.309	0	1	BEAF	
C1=C(c2cccnc2)C[C@@H]2CCC[C@@H]1N2	100027269	VUROYLWVIMGNBJ-STQMWFEESA-N	200.285	2.379	0	1	BEAF	
Clc1ncc(C2=CC[C@H]3CC[C@H]2N3)cn1	101484290	CBYHVJJDZBRRIY-WCBMZHEXSA-N	221.691	2.038	0	1	BEAF	
Cc1nnc([C@]2(O)C[C@@H](C)CC(C)(C)C2)[nH]1	103193167	BDWMGBLEVUMDJQ-UFBFGSQYSA-N	223.320	2.147	0	1	BEAF	
CNc1c(C(N)=O)sc2ccccc12	169321611	YDOAWMRSNVVHGT-UHFFFAOYSA-N	206.270	2.042	0	1	BEAF	
CCCNC(=N)Nc1ccc(NCC)cc1	169325835	KQMSEKREKBVUSS-UHFFFAOYSA-N	220.320	2.465	0	1	BEAF	
OCc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1	586899864	URLSPFYPKZMVMC-PHIMTYICSA-N	246.310	2.074	0	1	BEAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=N)O	587871901	PJLCDQRJWDWNLJ-UHFFFAOYSA-N	249.245	2.429	0	1	BEAF	
C[C@@H]1N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O	653831295	FOGKNGXSNXVXJA-YFBYITSOSA-N	221.300	2.197	0	1	BEAF	
C[C@@H]1OC(=O)C[C@@H](C2SCCS2)[C@@H]1C	2356598441	PTDCOTJDZOSQCG-GJMOJQLCSA-N	232.370	2.380	0	1	BEAF	
COc1ccc(-c2cnc3ccnn3c2)cc1	96923891	VERQSLXHYIALTN-UHFFFAOYSA-N	225.251	2.405	0	3	BEAF	
CC(C)[C@@H]1Cc2n[nH]c(O)c2[C@H](C2CC2)O1	169305460	QFBAQSMRWIKVBJ-ONGXEEELSA-N	222.288	2.164	0	3	BEAF	
Cc1cccc(C)c1N(C)C(=O)[C@@H]1CCCN1C	13814053	QDARTEBYCWNHSI-ZDUSSCGKSA-N	246.354	2.360	0	1	BEAF	
CNC(=O)/C=C1\CCc2cc(F)c(F)cc21	27329072	IBNPXNMMZBKMKL-VMPITWQZSA-N	223.222	2.040	0	1	BEAF	
NC[C@@H]1c2ccccc2Cc2cc(O)ccc21	40937344	XCJJSDMBSBHLBD-OAHLLOKOSA-N	225.291	2.387	0	1	BEAF	
CCc1ccc(O[P@](=O)(O)[C@@H](C)N)cc1	49087906	CTNOSOOBTKOPEM-QMMMGPOBSA-N	229.216	2.118	0	1	BEAF	
C[C@@H](C[C@H]1COC(N)=N1)c1cc(F)cc(F)c1	149324230	RZZVEOAOEDLOCK-CPCISQLKSA-N	240.253	2.172	0	1	BEAF	
COC[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587399232	HLCNGBUUXPBETD-NOZJJQNGSA-N	249.310	2.194	0	1	BEAF	
CC[C@@H]1C(=O)CC[C@]12NCCc1c(C)ccnc12	963070551	OCVGAUYGFKTRLG-DOMZBBRYSA-N	244.338	2.120	0	1	BEAF	
CCCCC(=O)c1ccc([C@H](O)[C@H](C)O)o1	2356797933	OPYJFZAEBBEQJG-QPUJVOFHSA-N	226.272	2.067	0	1	BEAF	
N#C[C@H]1C(=O)C=C(O)C[C@@H]1c1ccccc1	3845951	DDTLDLNMDFJQSI-VXGBXAGGSA-N	213.236	2.325	0	1	BEAF	biogenic
CN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CCC2	13492232	KNFAZGBZIYULFY-GFCCVEGCSA-N	234.299	2.083	0	1	BEAF	
Cc1ccc(C)c2c1C[C@H](C(C)(C)O)[C@H](O)C2	14687445	CHZJSQCDRSPCMD-UONOGXRCSA-N	234.339	2.150	0	1	BEAF	endogenous,in-man
Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2	14962836	ZYTRQJFBKVMEAK-XFFZJAGNSA-N	225.251	2.090	0	1	BEAF	
COC(=O)c1cc(O)c2[nH]c3ncccc3c2c1	28863375	YSVNSEUFVWGFSM-UHFFFAOYSA-N	242.234	2.208	0	1	BEAF	
CN1C[C@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3	31415405	GGOHBAJDRFZJLG-YVLXSGLVSA-N	245.322	2.279	0	1	BEAF	
CCOC(=O)c1c(N(C)C)[nH]c2ccc(O)cc12	35976547	BPFGEVGEOUNHRT-UHFFFAOYSA-N	248.282	2.116	0	1	BEAF	
CCn1c(-c2ccccc2)nc2c(N)ncnc21	139771756	DURBCCLYBKKYNA-UHFFFAOYSA-N	239.282	2.095	0	1	BEAF	
Nc1cccc2c1[C@@H]1CN[C@@H]2[C@@H]2CCC[C@H]12	169314940	VNZKKMGMOWIIAK-AUDJIGTPSA-N	214.312	2.427	0	1	BEAF	
C[C@@H]1C(=O)S[C@@](C)(CC2CCC2)C1=O	169719280	UELGQCGMOREKAK-CPCISQLKSA-N	212.314	2.414	0	1	BEAF	
CC(=O)O[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C	238770444	BMWZYFCNOPNYRR-MKPLZMMCSA-N	212.289	2.189	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2ccc(O)cc2[nH]1	586885719	CURKXTYSFKNKCG-GFCCVEGCSA-N	220.272	2.132	0	1	BEAF	
CCCCCCC1=NOC[C@]1(C)C(=O)N(C)C	4295614	BHDWAOMSBVZSJU-ZDUSSCGKSA-N	240.347	2.438	0	1	BEAF	
Cn1c(=O)[nH]c2ncc(-c3cccc(F)c3)cc21	73351181	QBFFXYMEPAVAAK-UHFFFAOYSA-N	243.241	2.068	0	1	BEAF	
N[C@H](c1ccsc1)c1nc2cnccc2[nH]1	587027455	QZALWMQIDJOWAC-SNVBAGLBSA-N	230.296	2.068	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1CN1CCOCC1	587637289	ZTMWFIKQNUJPHC-UHFFFAOYSA-N	248.301	2.448	0	1	BEAF	
CC[C@@H](C=C[C@@](C)(O)CC(=O)O)C(C)C	2356544533	SZNQPFAEOXCITM-CMPLNLGQSA-N	214.305	2.451	0	1	BEAF	
CCN(CC)c1ncnnc1-c1ccccc1	340482	ATYYMERBRVMLBB-UHFFFAOYSA-N	228.299	2.385	0	3	BEAF	
CN[C@]12C[C@@H](O)CC[C@@H]1CCc1ccccc12	26149280	IBIVSJYTRPZVOL-KCQAQPDRSA-N	231.339	2.209	0	1	BEAF	
S=C1NC(=S)[C@]2(CCCc3ccccc32)N1	26494180	YPRRUJLNQCXKKR-GFCCVEGCSA-N	248.376	2.023	0	1	BEAF	
N[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1	27427375	FSUHLVITEOOXIA-HUUCEWRRSA-N	225.291	2.408	0	1	BEAF	
CC[C@]1(C)CC(=O)N(Nc2ccccc2C)C1=O	40412078	OWOCFMCZZJGREH-CQSZACIVSA-N	246.310	2.497	0	1	BEAF	
O=C1CN2[C@H]3CC[C@@H]2C[C@H](c2ccc(F)cc2)[C@H]13	100846412	QDDIKUPXWGQLSU-CXTNEJHOSA-N	245.297	2.345	0	1	BEAF	
CCC(=O)C[C@@H]1C=C[C@H](C[C@@H](O)CC)CN1C	2356529895	VVEWLZHGCXGOCI-AGIUHOORSA-N	239.359	2.003	0	1	BEAF	
Cc1cc(O)cc2c1C[C@H]1[C@@H](OC[C@@H]1C)O2	2356672211	AMLPFGKNKNCREN-KDDOJWQBSA-N	220.268	2.244	0	1	BEAF	
CC1(C)C[C@@H]2C[C@]3(C)C[C@]34COC(=O)C4=C2[C@H]1O	2356720961	PBSKHOCGYINIMJ-ZCLWBALQSA-N	248.322	2.047	0	1	BEAF	
CNc1cncc(-c2ccc(F)cc2F)n1	61902695	QWRXIOSZOZYKNE-UHFFFAOYSA-N	221.210	2.464	0	3	BEAF	
CCCCNCC1OCc2ccccc2CO1	2477272	HTWINVZZPCMVBA-UHFFFAOYSA-N	235.327	2.449	0	1	BEAF	
CCC/C=C1/OC(=O)C2=C1CC[C@H]1O[C@@H]21	13380511	ZCTBULGQERTBEG-UPQHPPRKSA-N	206.241	2.085	0	1	BEAF	biogenic,in-vitro
CN1CCC=C(c2nc(C3CCC3)no2)C1	13820167	HTDIFLGHYUHKNP-UHFFFAOYSA-N	219.288	2.056	0	1	BEAF	
NC1=NC[C@H](CC2=Cc3ccccc3CC2)O1	13862077	WSWSUWJOQJJFLO-ZDUSSCGKSA-N	228.295	2.120	0	1	BEAF	
COC(=O)C1(SC)[C@H]2CC[C@H]3[C@@H]2CC[C@H]31	102942056	ORNIXINUVFVRML-GRXFLCFDSA-N	226.341	2.327	0	1	BEAF	
Oc1cccnc1CN[C@H]1C[C@H]1c1ccccc1	113366620	PWFBATCZNVZOMS-STQMWFEESA-N	240.306	2.433	0	1	BEAF	
C[C@@]1([C@H]2CC[C@@H]3CCC=C4C(=O)OC[C@@H]4[C@H]32)CO1	138442803	ZYLPFDGNEOWPSF-CLPVKGIJSA-N	248.322	2.311	0	1	BEAF	
CS[C@@]1(C)CC[C@@H]2CCCCN2[C@H]1O	169334091	DQMAMYLFZJPMCS-DCAQKATOSA-N	215.362	2.075	0	1	BEAF	
O[C@H]1CCC2=C(C1)CN(C1CCCCC1)C2	169343121	JJCCLKZHOWCWKJ-AWEZNQCLSA-N	221.344	2.476	0	1	BEAF	
COc1cc2c(cn1)[C@@H]1[C@H](CC2)CCN1C	299870106	MMHQNOZJLLYHKX-RNCFNFMXSA-N	218.300	2.029	0	1	BEAF	in-vivo
C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(O)cc2[nH]1	587964193	ZSTDYEYYAVVJEO-BDAKNGLRSA-N	244.294	2.426	0	1	BEAF	
Oc1nnnc2c1[C@@H]1C(=Cc3ccccc31)S2	1857768215	SEYLIYLKTAJZHL-VIFPVBQESA-N	241.275	2.169	0	1	BEAF	
c1ccc2c(-c3nnc4cnccn34)ccnc2c1	32590415	RGAVPYCUSGFBTH-UHFFFAOYSA-N	247.261	2.340	0	1	BEAF	
Cc1[nH]c(C)c2c1C(C)(C)C[C@]2(C)C(N)=O	39215382	QCVBBDSNTPQCJO-ZDUSSCGKSA-N	220.316	2.056	0	1	BEAF	
CCC(=O)OC[C@H]1CC(CC)(CC)C(=O)O1	103286490	PKFSEISCQAQPRK-SECBINFHSA-N	228.288	2.062	0	1	BEAF	
CC[C@H]1CCCc2nc3nc(O)nc(O)c3cc21	587561957	MUJTXTAFUVYOOQ-ZETCQYMHSA-N	245.282	2.266	0	1	BEAF	
COc1ccc(CN2CCCC3(COC3)C2)cc1	1203952816	BLWFIYBRWRXGCA-UHFFFAOYSA-N	247.338	2.308	0	1	BEAF	
COC(=O)c1ccc2c(c1O)C=CC(C)(C)O2	14447793	GFAAFSIXESOVNH-UHFFFAOYSA-N	234.251	2.363	0	1	BEAF	
Nc1cccc(-n2sc3ncccc3c2=O)c1	26827872	TWKRMMSPDTULQV-UHFFFAOYSA-N	243.291	2.029	0	1	BEAF	
c1n[nH]c2cc3nc4c(nc3cc12)CCCC4	64453470	QRSSXQPNCSZVNS-UHFFFAOYSA-N	224.267	2.385	0	1	BEAF	
CC[C@]1(c2ccccc2)OCC[C@@H](CCN)O1	95553009	NNHCRVIMTXXWIF-KGLIPLIRSA-N	235.327	2.404	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2ccccc2[nH]1	587966171	AJEDLAMSEDZKGB-KYPMKJFLSA-N	214.224	2.217	0	1	BEAF	
CO[C@H]1CCN2C1=NCC[C@]21CCC(C)(C)C1	2356675079	HAFKZVUKGWPUNX-FZMZJTMJSA-N	236.359	2.458	0	1	BEAF	
N=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100653389	BUMBJLLNFQQQKG-LEZGYBIHSA-N	247.386	2.478	0	1	BEAF	
NC1=N[C@@H](CCc2c(F)cccc2Cl)CO1	148515986	JVZWSSPNAWGFPA-ZETCQYMHSA-N	242.681	2.125	0	1	BEAF	
COc1ccc(C2=C[C@@H]3C[C@H](C2)CN(C)C3)cn1	169294755	XZMYNLLVUGBWFQ-NWDGAFQWSA-N	244.338	2.445	0	1	BEAF	
CCOC(=O)N[C@H]1C[C@H]2CC[C@@]1(OC)C=C2C	195474392	YFKPGKXAIMOLCG-NTZNESFSSA-N	239.315	2.246	0	1	BEAF	
COc1ccc2ccccc2c1CONC(C)=O	21043	MIGVRQBDRLYHDK-UHFFFAOYSA-N	245.278	2.416	0	1	BEAF	
C/C=C(\NC(=O)CCCc1ccccc1)C(=O)O	26025991	QNGYLHKGSNNZBB-OIXVIMQBSA-N	247.294	2.114	0	1	BEAF	
COc1cc(C(=O)O)cc2c1CC(C)(C)O2	29471167	NNTNFCBQQZXXNI-UHFFFAOYSA-N	222.240	2.107	0	1	BEAF	
OC[C@H]1COc2c(Cl)cc(Cl)cc2N1	40764008	OJQOEMTZHOLTTL-LURJTMIESA-N	234.082	2.159	0	1	BEAF	
Cc1cc2c3c(cc(=O)cc-3o1)C[C@H](C)O2	49016119	FSDVTWRZVXYMTO-ZETCQYMHSA-N	216.236	2.376	0	1	BEAF	
c1cc([C@@H]2CN3CCSC3=N2)cs1	71294428	UQCWCOHOGGYYKU-QMMMGPOBSA-N	210.327	2.208	0	1	BEAF	
CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21	1857764374	GANOSYHSDIPGSR-UHFFFAOYSA-N	239.322	2.489	0	1	BEAF	
CC(C)OC(=O)C=Cc1ccccc1O	2356318589	CLTUKDYUSFOGQE-UHFFFAOYSA-N	206.241	2.357	0	1	BEAF	
C[C@H]1OCC[C@@]12S[C@@H]1CCO[C@]1(C)S2	1850480	LGPJANFPSFABDB-KYXWUPHJSA-N	232.370	2.477	0	1	BEAF	in-man
C[C@@H](Oc1cncc2ccccc12)C1=NCCN1	27707134	RBTPSERLJCUSOO-SNVBAGLBSA-N	241.294	2.004	0	1	BEAF	
COCc1ccccc1[C@@H]1Cc2nccn2C1	40891547	VLRKQMQYVWMCDX-GFCCVEGCSA-N	228.295	2.369	0	1	BEAF	
O=C1NC(=O)/C(=C2\CCOc3ccccc32)S1	73311003	LYLJFMVGFOPVOH-NTMALXAHSA-N	247.275	2.163	0	1	BEAF	
CC1=C[C@@H](c2ccc(F)cc2)NC(=S)N1	473136918	VCEZKAIEWQQXRM-JTQLQIEISA-N	222.288	2.248	0	1	BEAF	
C=Cc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1	586880895	IEKAHGUXNBLAHG-UHFFFAOYSA-N	238.250	2.369	0	1	BEAF	
COC(=O)c1c(C)nc2ccccc2c1C(=O)O	4119255	KCTYBBGMEHGZKC-UHFFFAOYSA-N	245.234	2.028	0	3	BEAF	
C1CCN2C[C@@H]3[C@@H]4CCCCN4C[C@@H]3C[C@@H]2C1	189901	ZMEWOHVYLPPUTG-AJNGGQMLSA-N	234.387	2.345	0	1	BEAF	
CN(C)C(=O)/C=C1\CCc2c(F)cc(F)cc21	27406249	PNYKUCDJFOGNHA-VMPITWQZSA-N	237.249	2.383	0	1	BEAF	
CC(=O)NCCc1cn(C)c2c(C)c(C)ccc12	1772615626	PCWULMBOBVYXJA-UHFFFAOYSA-N	244.338	2.474	0	1	BEAF	
O=c1cc(/C=C/c2cccc(F)c2)[nH]cc1O	1772632835	LWRIJKANSRRLNR-SNAWJCMRSA-N	231.226	2.390	0	1	BEAF	
CC(C)C(=O)CC[C@]1(C)O[C@@]2(C)CC[C@H]1[C@@H]2O	2356448815	PSWMHTFYMCTPET-PYJNHQTQSA-N	240.343	2.310	0	1	BEAF	
O=c1ccoc2cc(Cn3ccnc3)ccc12	13861991	KLOFOSXNENLIKT-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	in-vivo
C/C=C/[C@H](/C=C/c1cccc(O)c1C=O)CO	14684124	SJPNUSKWVFQENW-GFJRPIMDSA-N	232.279	2.403	0	1	BEAF	
O=C(O[C@H]1C[C@H]2CCC[C@@H]1N2)c1ccccc1	26502870	AKLGENRCHBXEKW-AGIUHOORSA-N	231.295	2.126	0	1	BEAF	
CCc1nnc(-c2c(Cl)c(CC)nn2C)o1	39121560	MWNAVMOJYVEOBP-UHFFFAOYSA-N	240.694	2.248	0	1	BEAF	
C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2	95572185	RCSZDVCUNQPLHO-WDEREUQCSA-N	200.285	2.094	0	1	BEAF	
Cc1ccc(C2=C[C@@H]3CNC[C@H](C2)C3)cn1	95576526	BEBIEORUESJWFE-NEPJUHHUSA-N	214.312	2.403	0	1	BEAF	
CC[C@@]1(COC)CC(=O)c2cc(C)cc(N)c2O1	587399264	HYUJHDIJZHOUTL-AWEZNQCLSA-N	249.310	2.338	0	1	BEAF	
CO[C@]1(c2ccccc2)C[C@@]12C[C@]2(C)C(=O)O	518142	NEWSMEZTKJNJKD-MCIONIFRSA-N	232.279	2.413	0	1	BEAF	biogenic
Cc1nc2nc(O)oc2cc1-c1ccncc1	13733715	VMQJWCHIXZOEAB-UHFFFAOYSA-N	227.223	2.299	0	1	BEAF	
CC1=C2C[C@@H]3[C@@H](C)C(=O)C=C[C@@]3(C)C[C@H]2OC1=O	86036480	GKLAKRKLDXLWBM-YYWQGFNFSA-N	246.306	2.420	0	1	BEAF	
C[C@H](O)[C@H](C)OC(=O)/C=C\c1ccccc1	238755896	BRGBDGARGSNVOD-QGNYPYLESA-N	220.268	2.012	0	1	BEAF	
Oc1nc(O)c2ccc(-c3ccsc3)nc2n1	587563064	CIYMMWHENARQHR-UHFFFAOYSA-N	245.263	2.165	0	1	BEAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cnccc2[nH]1	587963801	TWUMAOKKYKPQCN-IUCAKERBSA-N	229.283	2.116	0	1	BEAF	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)[C@H]3C[C@@H](O)[C@]21C3	2356348115	ZPXYQKMXCQAADS-UKRLYRRISA-N	222.328	2.399	0	1	BEAF	
Cc1n(C)cc[n+]1CO[C@@H](C)C(C)(C)C	27553769	SGQWBLZOAMEWFW-JTQLQIEISA-N	211.329	2.030	0	1	BEAF	
C=Cc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1	100056368	QSTBNXJNILHTMI-XQQFMLRXSA-N	200.285	2.333	0	1	BEAF	
CCC(=O)[C@@H]1[C@@H](CC)C[C@@H]2CC[C@@H]1N2C	100741996	PJJUIEUCPSGLBV-MRBYEJRBSA-N	209.333	2.474	0	1	BEAF	
Cc1cnc(Cl)c2[nH]c([C@H](N)[C@@H](C)F)nc12	587126836	ZWBUSNRWNJOPRN-PHDIDXHHSA-N	242.685	2.278	0	1	BEAF	
COc1ccc(C=C2C=CC(=O)O2)c(OC)c1	2356320383	CQBBPWXUGMCEPP-UHFFFAOYSA-N	232.235	2.158	0	1	BEAF	
Cc1cc(=O)n2nc(-c3cccc(F)c3)cc2[nH]1	6556544	DYZFULOUCABSCP-UHFFFAOYSA-N	243.241	2.137	0	1	BEAF	
CCOC(=O)N[C@@H]1C[C@@H]2CC[C@@]1(OC)C=C2C	17176308	YFKPGKXAIMOLCG-DMDPSCGWSA-N	239.315	2.246	0	1	BEAF	
Cc1ccc([C@@H](C2COCOC2)N(C)C)cc1	39215598	MQWZALZISCDWGJ-AWEZNQCLSA-N	235.327	2.218	0	1	BEAF	
COc1ccccc1-c1cnc(OC)n1C	103244483	QZRPQRQYLVLEEQ-UHFFFAOYSA-N	218.256	2.104	0	1	BEAF	
C[C@@H](Cc1nc2ccc(F)c(F)c2[nH]1)N(C)C	587189365	BNMMXPRZLUGGPP-ZETCQYMHSA-N	239.269	2.334	0	1	BEAF	
CCC=CC=CC=CC[C@@H](O)[C@H](C)NC	2356423868	FBZBBGIIXCYNND-QWHCGFSZSA-N	209.333	2.424	0	1	BEAF	
Cc1cccc(Nc2cc(C)nc3nncn23)c1	6742918	JEAOYDFZMUIENV-UHFFFAOYSA-N	239.282	2.485	0	1	BEAF	
S=c1[nH]nc(-c2n[nH]c(=S)s2)s1	13532588	DAHNZAVSTBXUBS-UHFFFAOYSA-N	234.356	2.382	0	1	BEAF	in-vivo
CCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1	13782931	SBNMGPFYHROSKF-SNVBAGLBSA-N	239.319	2.257	0	1	BEAF	
CCCCCNC(=O)OCCCc1c[nH]cn1	13782936	ORLDROMZMHBWDM-UHFFFAOYSA-N	239.319	2.259	0	1	BEAF	
CC[n+]1cccc2c1CC[C@H]1[C@@H](O)CCC[C@H]21	26285304	VLNXDCRXDURMEC-KYOSRNDESA-N	232.347	2.185	0	1	BEAF	
CO[C@H]1C(=O)N(SC)[C@H]1c1cccc(F)c1	38418220	MZGMTWWSUYAFKV-VHSXEESVSA-N	241.287	2.002	0	1	BEAF	
CCC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC1=NCCO1	101218991	IPQYPIRIGUBUAF-FIQHERPVSA-N	222.332	2.177	0	1	BEAF	
N[C@H]1[C@@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]42)[C@@]1(c1ccccc1)[C@@H]53	169315123	OPWWFTVBORMGFH-IGBGZVPWSA-N	237.346	2.413	0	1	BEAF	
Cn1nc(-c2ccccc2)cc1Cn1ccnc1	1772583462	OHSCTDSHNFDXJN-UHFFFAOYSA-N	238.294	2.332	0	1	BEAF	
O=C1CCCCC(=O)C1c1ccc2c(c1)OCO2	28759427	XHGQHGZRCHXXGW-UHFFFAOYSA-N	246.262	2.211	0	1	BEAF	
COc1cc2c(cc1OC)[C@H]1[C@H](C)CN1CC2	34165435	FBPWPRWXWNUENF-YMTOWFKASA-N	233.311	2.253	0	1	BEAF	
CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc13	40394063	XSUYNLVDLMCOCB-VQISRLSMSA-N	245.322	2.279	0	1	BEAF	
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1	101644892	AZHSHGVBEAPALY-ITGUQSILSA-N	231.295	2.126	0	1	BEAF	in-vitro
CC(C)CCCCCCCNS(=O)(=O)O	116950010	CKFWXMQZVRQAGT-UHFFFAOYSA-N	237.365	2.375	0	1	BEAF	in-vitro
Cc1cc(F)c2[nH]c([C@@H]3O[C@H]3C)nc2c1	586916885	IAMZFLMLDUSFTQ-QUBYGPBYSA-N	206.220	2.470	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)N(C)C	587635794	STOYOYPJLYRXIA-UHFFFAOYSA-N	220.247	2.317	0	1	BEAF	
CC1=C[C@@H]2OC(=O)[C@@H](O)[C@@H]2CCC(C)=CCC1	2356723973	YLFLRVPDURMLDO-AGIUHOORSA-N	236.311	2.356	0	1	BEAF	
CC(=O)n1c2ccccc2c(=O)n1C(C)C	299839800	ZIDNNAXSJQORRR-UHFFFAOYSA-N	218.256	2.044	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)N=O)O2	587385561	DABSWNSDEZREBV-OQPBUACISA-N	248.282	2.456	0	1	BEAF	
C[C@@H]1CC[C@]2(CC1=O)NCCc1ccc(O)cc12	963327870	AWOKAZURXCDGPY-MEBBXXQBSA-N	245.322	2.122	0	1	BEAF	
Cc1nn(C(=O)c2ccc(N)cc2)c(C)c1Cl	1857655260	WKYIUYNBWTZHOU-UHFFFAOYSA-N	249.701	2.424	0	1	BEAF	
O=C1c2ccccc2O[C@H]2C=CC(O)=C(O)[C@H]12	2356725540	OJBQZHOLKAXZQY-QWRGUYRKSA-N	230.219	2.144	0	1	BEAF	
CN(C)[C]1C=C(N)c2cc(Cl)ccc2N1	2356831741	FVOHSJQLBYWFNX-UHFFFAOYSA-N	222.699	2.116	0	1	BEAF	
CC1=CN(CC(=O)c2ccc(C)cc2)[C](N)C=C1	2356858647	DBYQPIZCJTZLGU-UHFFFAOYSA-N	241.314	2.402	0	1	BEAF	
C[C@H](c1cc2ncccc2s1)N(O)C(N)=O	29222824	FZKQNXKIBNCEHA-ZCFIWIBFSA-N	237.284	2.127	0	1	BEAF	
CCC(=O)OC[C@@H]1CC(CC)(CC)C(=O)O1	103286489	PKFSEISCQAQPRK-VIFPVBQESA-N	228.288	2.062	0	1	BEAF	
CCc1ccc2nc(C[C@@H](C)O)[nH]c2c1	586888042	AXCOACULHUGLIS-MRVPVSSYSA-N	204.273	2.049	0	1	BEAF	
C[C@@H]1C[C@@H](O)C=C2[C@@H](O)C[C@@H]3[C@@H](C3(C)C)[C@]21C	14856008	ZJIVEFDADFTLMI-ULWTYWRYSA-N	236.355	2.357	0	1	BEAF	biogenic,in-vitro
CCCCN1[C@@H](C)C=C[C@@H](C)[S@]1=O	31821072	DSCPEAOYVSQZFD-CWSCBRNRSA-N	201.335	2.099	0	1	BEAF	
C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1	73294767	SEKAQUSPSDPIAN-LLVKDONJSA-N	244.338	2.408	0	1	BEAF	
OCC[C@@]1(c2cc3ccccc3o2)CCCNC1	95582476	QLSUBNPMUSWHLS-HNNXBMFYSA-N	245.322	2.436	0	1	BEAF	
CC(C)c1nc(CN(C)C(=O)O)cs1	98207732	RYVNCLMOHYUBHZ-UHFFFAOYSA-N	214.290	2.376	0	1	BEAF	in-vitro
Nc1cccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1	299813934	UVORSJYNHMQSMZ-GUBZILKMSA-N	231.299	2.039	0	1	BEAF	
Oc1nncc2nc(-c3ccoc3C3CC3)[nH]c12	586901535	MNALHQFAORUZTA-UHFFFAOYSA-N	242.238	2.196	0	1	BEAF	
Cc1cncc2nc(C3CC4(COC4)C3)[nH]c12	586915261	KJPVYCFMVNZSRE-UHFFFAOYSA-N	229.283	2.160	0	1	BEAF	
Cc1cccc2nc(Cc3ccc(=N)[nH]c3)[nH]c12	587254151	HHCPTDDOVJRHKF-UHFFFAOYSA-N	238.294	2.270	0	1	BEAF	
COc1ccc(C=CCOC(C)=O)cc1	2356379512	XQNPFRPIWBMLRN-UHFFFAOYSA-N	206.241	2.272	0	1	BEAF	
COc1ccc2[nH]c3c(c2c1)CCN(C)CC3	1628885	RVVJOBLZASPMDJ-UHFFFAOYSA-N	230.311	2.207	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@@H]1[C@@H](C)C(=O)O[C@@H]21	14453943	BXBCLQRTBGRRDB-HMYIPDOQSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
Cc1nc2ncnn2c2c1ccn2CC(C)C	28006997	TZOHITCNYOWXHN-UHFFFAOYSA-N	229.287	2.043	0	1	BEAF	
CC(=O)N(C)c1nnc(SC(C)C)s1	28008991	BIVFIEWBQAUGTI-UHFFFAOYSA-N	231.346	2.021	0	1	BEAF	
CN(C)CCCN1CC[C@@]2(C[C@@H]3CC[C@@H]2C3)C1	100858160	YAFDVNIMACYTHG-RBSFLKMASA-N	236.403	2.450	0	1	BEAF	
O=c1[nH]nc2c3c([nH]c4cccc1c43)CCCC2	150201363	FLCHMGRFSJQORK-UHFFFAOYSA-N	239.278	2.283	0	1	BEAF	
CC[C@]1(C)C[C@@H]1c1nc2cc[nH]c(=N)c2[nH]1	586893412	XNJAUOBSJJNUGE-JMCQJSRRSA-N	216.288	2.274	0	1	BEAF	
Cc1cc2nc([C@H](O)C(C)(C)CO)[nH]c2cc1C	586901518	RGQOLPHMYYOTPP-LBPRGKRZSA-N	248.326	2.232	0	1	BEAF	
C[C@@H]1CN2CCNCc3ccc(Cl)c1c32	1911576372	PXYOIRBEMWJOGX-MRVPVSSYSA-N	222.719	2.367	0	1	BEAF	
COC/C=C/c1cc(OC)c2c(c1)OCO2	1895284	HKTADEFLXWAPTA-ONEGZZNKSA-N	222.240	2.084	0	1	BEAF	
COc1c2c(cc3occc13)[C@H](O)[C@H](C)OC2=O	13408254	FDLXWTAXBWPMFB-UPONEAKYSA-N	248.234	2.034	0	1	BEAF	endogenous,in-man
Cc1nn(C[C@H](C)N)c2c1ccc1occc12	29124687	GUIZQWHFWLOPRO-QMMMGPOBSA-N	229.283	2.438	0	1	BEAF	
NC[C@@]1(CC(=O)O)CC[C@@H](c2ccccc2)C1	33975791	RKZPSXQBIYRWAK-OCCSQVGLSA-N	233.311	2.374	0	1	BEAF	
C[C@H]1c2cc(Cl)c(O)cc2[C@H]2CNC[C@H]21	36270536	AYYKXTHVUZRSNH-JMOVZRAMSA-N	223.703	2.466	0	1	BEAF	
Nc1nccc(-n2cnc3ccc(Cl)cc32)n1	95587837	LLWANZCUOVPKDP-UHFFFAOYSA-N	245.673	2.051	0	1	BEAF	
O=C1C=CCCN1C(=O)/C=C/c1ccccc1	95868012	FCYQRKMNQAQDKX-MDZDMXLPSA-N	227.263	2.015	0	1	BEAF	
Cc1ccc(N2C(=S)NC(=O)C23CCC3)cc1	95872962	AIXVYJCHRMSQCT-UHFFFAOYSA-N	246.335	2.139	0	1	BEAF	
CN1C=CN(COC2CCCC2)/C1=C/N=O	136889844	XBPNDGFNMLHXIW-DHZHZOJOSA-N	223.276	2.187	0	1	BEAF	
CCOC(=O)[C@]12C[C@H]1[C@@H](N=O)c1ccccc1O2	169692838	FINYWNDRBPWDDL-GAFUQQFSSA-N	247.250	2.208	0	1	BEAF	
CCC[C@H](O)CC(=O)CCc1ccc(O)cc1	1911574282	LVNKUNLPISCFCF-ZDUSSCGKSA-N	236.311	2.445	0	1	BEAF	
CC(C)[C@](O)(C=C[C@@H](C)O)C(C)(C)C	2356347103	CAYHOJPWXZGMRX-ZYHUDNBSSA-N	200.322	2.357	0	1	BEAF	
CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)[C@]2(C)CO	2356464750	SQXVZDRBDNDKLQ-ZMJPVWNMSA-N	240.343	2.373	0	1	BEAF	
C=CC=C[C@H](C=CC=CC)[C@H]1C[C@H](O)C(=O)O1	2356718106	LLMRQGJRAFQAGU-FRRDWIJNSA-N	234.295	2.154	0	1	BEAF	
CC(C)(O)c1ccc2c(c1)C[C@H]1CNC[C@@H]2C1	28474654	QSGXLBLODQIGSD-PWSUYJOCSA-N	231.339	2.163	0	1	BEAF	
Clc1ncc(C2=CCC[C@H]3CC[C@H]2N3)cn1	100814336	AQYREZCQXRYHLC-GXSJLCMTSA-N	235.718	2.428	0	1	BEAF	
C[C@H]1CCO[C@H](c2nc3c(N)ccnc3[nH]2)C1	586917588	SMHOCNFUNXOWQL-CBAPKCEASA-N	232.287	2.028	0	1	BEAF	
CC[C@H](C)c1nc2c(C(=O)OC)ccnc2[nH]1	587956294	QVMACTHPDJIFCR-ZETCQYMHSA-N	233.271	2.258	0	1	BEAF	
CC=C1C[C@@H]2CNc3ccccc3C(=O)N2C1	2356484375	RGXMIGRSOBLYSW-LLVKDONJSA-N	228.295	2.273	0	1	BEAF	
C[C@@H](CCN1CCN=C1N(C)C)c1ccccc1	36386691	XEOYQWYVULQCEA-ZDUSSCGKSA-N	245.370	2.413	0	3	BEAF	
O=C1CC2(CCCC2)C(=O)N1Nc1ccccc1	34511353	CYXJMPWLWMBXHO-UHFFFAOYSA-N	244.294	2.333	0	1	BEAF	
c1ccc(OCc2cnc3c(c2)OCCN3)cc1	66112213	GMBFLYCSKIZGSA-UHFFFAOYSA-N	242.278	2.465	0	1	BEAF	
CCCc1ccccc1O[C@H](C)C1=NCCN1	96934309	NFKNRFTZWQGNTI-LLVKDONJSA-N	232.327	2.408	0	1	BEAF	
N=C1NCC[C@H]2CC[C@H](CCc3ccccc3)N12	103262058	GFWKLXDDCYAFTF-UONOGXRCSA-N	243.354	2.380	0	1	BEAF	
COC/C=C/c1ccc2c(c1)C[C@@H](C(C)(C)O)O2	238770750	QBBUCBIAPOTHGJ-NNTXTVRGSA-N	248.322	2.421	0	1	BEAF	
Nc1cncc(-c2nc3ccc(Cl)nc3[nH]2)c1	587254659	UIUYNSXMAGRDMI-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
O=c1cc(/C=C/c2ccccc2O)occ1O	1857655672	JNUYGHPFKWXRDP-AATRIKPKSA-N	230.219	2.221	0	1	BEAF	
CC1=CCC(=O)[C@@]2(O)Cc3occ(C)c3C[C@@]12C	2356470895	HFANZGCNPJCZRQ-GJZGRUSLSA-N	246.306	2.343	0	1	BEAF	
CCCCCC[C@@H](O)CC=CCCNC(=N)N	2356797795	OLROWLATNJUSOO-GFCCVEGCSA-N	241.379	2.137	0	1	BEAF	
Cc1n[nH]c(=O)c2c3c([nH]c12)-c1ccccc1C3	5891649	XLSCKMYDZWHJPC-UHFFFAOYSA-N	237.262	2.131	0	1	BEAF	
O=C(O)/C=C\C=C\C=C/C=C/C=C/C=C\C(=O)O	14722288	PXPBPRNNNVMUEY-GTLDOENYSA-N	246.262	2.493	0	1	BEAF	endogenous,in-man
Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C	28705270	SIIJWJNEODXHNY-STQMWFEESA-N	247.294	2.275	0	1	BEAF	
c1ccc2c(c1)CC[C@H]1N=C3SCCN3[C@@H]21	28768367	VCUHMAHSHXOKPT-NEPJUHHUSA-N	230.336	2.461	0	1	BEAF	
NS(=O)(=O)c1ccc(/C=C/c2ccco2)cc1	64573313	LUXIPMZZPXZHSJ-ZZXKWVIFSA-N	249.291	2.097	0	1	BEAF	in-vivo
CCCCNc1cccc(C(=O)O)c1C(=O)O	96911034	CCULFEYISZHVKQ-UHFFFAOYSA-N	237.255	2.295	0	1	BEAF	
CC1(C)N=C(c2ccc(O)cc2)N([O])C1(C)C	101444474	RREGJOOROZPDTR-UHFFFAOYSA-N	233.291	2.357	0	1	BEAF	
NC1=N[C@H](c2cccc(F)c2C(F)(F)F)CO1	169698899	XKTGBHSDZHVHSH-ZETCQYMHSA-N	248.179	2.231	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2c(Cl)ccnc2[nH]1	586916593	ASPQFGXGHFUGFR-MHTLYPKNSA-N	209.636	2.071	0	1	BEAF	
CN1CCc2nc3cccc4c3c(c2CC1)CC4	587211473	FKVAVYUHNSBWMK-UHFFFAOYSA-N	238.334	2.364	0	1	BEAF	
C/C=C/C=C/C=C/[C@@H]1NCC[C@@H](O)[C@H]1C	1772637268	KBONIIBFQNQORS-UBCPWUICSA-N	207.317	2.034	0	1	BEAF	
CC(C)(C)[C@@]1(O)Cc2ccccc2C(=O)O1	1623836	MMMUYWVJGFFIPF-CYBMUJFWSA-N	220.268	2.134	0	1	BEAF	
Nc1ncnc2sc(Nc3ccccc3)nc12	1625492	LXSHSMPIZAEETA-UHFFFAOYSA-N	243.295	2.412	0	1	BEAF	
CCC(=O)c1ccc2c(c1OC)OCO2	14818089	QMCIDBYMJALLQD-UHFFFAOYSA-N	208.213	2.017	0	1	BEAF	endogenous,in-man
CCCNC(=O)C(C)(C)[C@@H](O)c1ccccc1	40896618	HDLYVGNOHJFHSK-LBPRGKRZSA-N	235.327	2.272	0	1	BEAF	
Nc1n[nH]c2ncc3c(c12)-c1ccccc1CC3	299830741	NTOXXJTUYAYSRK-UHFFFAOYSA-N	236.278	2.306	0	1	BEAF	
Cc1cc2cccc(NCCC(=O)O)c2nc1O	473135702	SGLTTZHIYLRRIB-UHFFFAOYSA-N	246.266	2.135	0	1	BEAF	
CC1=C[C@]2(O)OC(=O)[C@@H](C)[C@@H]2c2cc(C)ccc21	2356681236	MBTLCIPIGUKEFI-ZBINZKHDSA-N	244.290	2.377	0	1	BEAF	
COc1ccc(C[C@@H]2OC(=O)C[C@H]2C)cc1	2356702517	HLWYNGDJDSHCPG-SKDRFNHKSA-N	220.268	2.189	0	1	BEAF	
CC(C)(O)[C@@H]1Cc2cc(O)cc(Cl)c2O1	2356811503	BPEWNPICTHETIQ-VIFPVBQESA-N	228.675	2.120	0	1	BEAF	
NC1=CC=C[CH]N1Cc1ccccc1F	2356816826	OLSHSGQBGGLZQD-UHFFFAOYSA-N	203.240	2.159	0	1	BEAF	
N=C1c2c(O)cccc2Cc2cccc(O)c21	13606515	PSXQHDJVYHURTR-UHFFFAOYSA-N	225.247	2.418	0	1	BEAF	
Cc1ccc2nc3[nH]c(=O)[nH]c3cc2c1Cl	13824591	YRQWFYMTPBNERX-UHFFFAOYSA-N	233.658	2.366	0	1	BEAF	
CC(C)c1nsc([C@@H]2CN3CC[C@@H]2C3)n1	26180178	GFMPVNCSAQXQBT-RKDXNWHRSA-N	223.345	2.081	0	1	BEAF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H]1N(Cc1ccccc1)C2	100647424	XFDLNDUXOKYOCU-KKUMJFAQSA-N	245.322	2.213	0	1	BEAF	
CC1(C)CC[C@@H](O)[C@@]2(C)C(=O)[C@H]3CC[C@@H]2[C@H]31	238788339	RHPIARQBSTZNCU-FDKVEUBTSA-N	222.328	2.399	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc[nH]n1)O2	587395410	CIUCSIXHSRTNOT-LBPRGKRZSA-N	243.266	2.007	0	1	BEAF	
COC[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587399235	HLCNGBUUXPBETD-ZANVPECISA-N	249.310	2.194	0	1	BEAF	
CC(C)/C=C/c1ccc2c(O)nc(O)nc2n1	587560979	JBMUNDPZBXJVEE-ONEGZZNKSA-N	231.255	2.105	0	1	BEAF	
O=C1c2ccccc2N=C[C@@H]2CCCN12	6117102	WKJBLXPYIDVHST-VIFPVBQESA-N	200.241	2.007	0	1	BEAF	
Cc1ccc2[nH]ccc2c1O[C@@H](C)C1=NCCN1	27715462	FXUFPWLBKKVRAS-JTQLQIEISA-N	243.310	2.245	0	1	BEAF	
CNC[C@@H]1CC[C@@]2(NC)c3ccccc3C[C@H]2C1	27739925	UJXKNNKDQGXQGC-XPKDYRNWSA-N	244.382	2.293	0	1	BEAF	
N[C@@H]1CCc2c(ccc3ccccc23)CC1=O	72106234	PTFFOWSNXQGJHR-CQSZACIVSA-N	225.291	2.225	0	1	BEAF	
CCC[C@@H](C)c1cc(=O)n(C(=O)N2CCC2)o1	299863827	LQCZFHCYTOLEMO-SECBINFHSA-N	238.287	2.019	0	1	BEAF	
COc1ccc2nc(C3=COCC3)[nH]c2c1	586913897	USMPCGVHYZVPCU-UHFFFAOYSA-N	216.240	2.333	0	1	BEAF	
COc1cc2c3c(c1)O[C@@H](C1CC1)[C@@H](C2)C3=O	587446292	BQCRSTYXGYIBOU-HZMBPMFUSA-N	230.263	2.221	0	1	BEAF	
C1CN[C@@H]2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1	2356824864	GZKGQRVPRXYFSZ-GZBLMMOJSA-N	234.387	2.249	0	1	BEAF	
Cc1noc(C(=O)NC(C)(C)C)c1Cl	6738130	VTFNXZSPIZCKOA-UHFFFAOYSA-N	216.668	2.165	0	1	BEAF	
C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCCCC1	13825275	TUBOXDVNLNZONF-SMDDNHRTSA-N	235.327	2.300	0	1	BEAF	
CCO[C@H](C)O[C@H](C)CO[C@H](C)OCC	33839261	TZVJNJVDGXFMCF-MXWKQRLJSA-N	220.309	2.173	0	1	BEAF	endogenous,in-man
CCOC(=O)C1=C[C@@H]2c3ccccc3N[C@@H]2C=N1	49606031	RWFIRDIGYNJPOU-ZWNOBZJWSA-N	242.278	2.096	0	1	BEAF	
CC(C)(C)NC(=O)C(=O)[C@@H]1C[C@@H]1c1ccccc1	72172351	FETDCTXAJCGLBF-VXGBXAGGSA-N	245.322	2.274	0	1	BEAF	
CCCCCCN1C[C@@H]2C[C@H](CN(C)C2)C1	100878910	CESHXNLVJSXQBO-ZIAGYGMSSA-N	224.392	2.450	0	1	BEAF	
C[C@@]1(c2ccc(-n3ccnc3)cc2)CO1	299863836	LQQFEOMPDSYAHT-LBPRGKRZSA-N	200.241	2.118	0	1	BEAF	
CC[C@H](O)c1nc2ccnc(Cl)c2[nH]1	586900524	KVFOMDGUBVNXBM-LURJTMIESA-N	211.652	2.055	0	1	BEAF	
Cc1cc(-n2ccnc2C)cc2ccc(=O)[nH]c12	27646052	CSRITZLKNVZKCI-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
CC(C)=CCOc1ccc(C(=O)O)c(O)c1	34618082	HXFZHQWQHLRPGY-UHFFFAOYSA-N	222.240	2.435	0	1	BEAF	
CNCc1c2ccccc2nc2c1c(C)nn2C	169328174	MLLDLSZXXYRRAX-UHFFFAOYSA-N	240.310	2.149	0	1	BEAF	
COc1ccc(OC)c(-c2cc(=O)cco2)c1	205836360	PYHOZWMBHAHINP-UHFFFAOYSA-N	232.235	2.324	0	1	BEAF	
CSc1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1	587247054	TYBCTCIVYHWAGL-IUCAKERBSA-N	233.340	2.490	0	1	BEAF	
O=C(O)[C@@H]1C=CC(OC(F)(F)F)=CC1	26251883	ANQBOYAJOZSCGI-RXMQYKEDSA-N	208.135	2.067	0	1	BEAF	
CC1=NC[C@@]2(CCc3ccccc3C2)N1C	27326443	UFOLROZNSGSLIZ-AWEZNQCLSA-N	214.312	2.278	0	1	BEAF	
CCc1[nH]c2ncc(Cl)cc2c1NC(=N)N	28713379	CTGGGJIGPPEXDP-UHFFFAOYSA-N	237.694	2.084	0	1	BEAF	
C[C@@H](O)Cc1nc2c(Cl)c(Cl)cnc2[nH]1	586893388	VWADOVHYKCVFEM-SCSAIBSYSA-N	246.097	2.188	0	1	BEAF	
Cc1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1	586912671	FQPBRQWFVKTGBP-ZDUSSCGKSA-N	246.310	2.331	0	1	BEAF	
C[C@@H]1C[C@H]1[C@@]1(C)NCCc2c(C(=O)O)cccc21	963128445	AGJNYGRLDVYKHG-PKPZWWHKSA-N	245.322	2.402	0	1	BEAF	
CCCCCC=C(C(=O)O)[C@@H](C)C(=O)OC	2356494186	VLKIBLGHVSBSQN-SECBINFHSA-N	228.288	2.387	0	1	BEAF	
Cc1cc2nncn2c(Cc2ccccc2)n1	493745	PGPXCCULVURNQV-UHFFFAOYSA-N	224.267	2.024	0	3	BEAF	
c1ccc(-c2nc3ccccc3n3nnnc23)cc1	312919	AOUCPYFCRAWRNU-UHFFFAOYSA-N	247.261	2.340	0	1	BEAF	
Cc1nc2c(c3c1[nH]c1ccccc13)CNC2=O	14945859	KNPWGPGGGDXLSU-UHFFFAOYSA-N	237.262	2.268	0	1	BEAF	
CNN(C)c1nnc(-c2ccccc2C)s1	26381946	CFLHTLVLHKESAI-UHFFFAOYSA-N	234.328	2.084	0	1	BEAF	
O=C(O)[C@H](O)c1ccc(Cc2ccccc2)s1	146503800	HDYGDUPFIWLRJZ-GFCCVEGCSA-N	248.303	2.457	0	1	BEAF	
CO[C@H]1CCc2oc3cc(C)cc(O)c3c(=O)c21	205377462	USNDHKWGACQPGK-VIFPVBQESA-N	246.262	2.441	0	1	BEAF	
CC(=O)N1CCc2cc(-c3cccnc3)cnc21	221428817	HPWFJVNSYYVKBK-UHFFFAOYSA-N	239.278	2.053	0	1	BEAF	
OCc1cc(CO)c2[nH]c3ccccc3c2c1	238767125	SLMNWFWCYMEHLZ-UHFFFAOYSA-N	227.263	2.306	0	1	BEAF	
C[C@H](O)Cc1nc2cc(Cl)c(Cl)nc2[nH]1	586894047	YOACEMNOSOQOAH-BYPYZUCNSA-N	246.097	2.188	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cocn1)O2	587395414	QTGZMIPNIRFNRL-GFCCVEGCSA-N	244.250	2.272	0	1	BEAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@H]2C[N@@]21	2356388214	WTVWMMVBYKZTNM-KJEVXHAQSA-N	215.296	2.449	0	1	BEAF	
Clc1cc2c(cn1)[C@@]1(CC2)C[C@H]2CC[C@@H]1N2	28009422	KGAXYAAOVSKAEE-SUZMYJTESA-N	234.730	2.443	0	1	BEAF	
Cc1ccc2c(c1)C1=NCCN1C(=S)S2	1857613714	NOYKRSRQTIQQCU-UHFFFAOYSA-N	234.349	2.448	0	1	BEAF	
O=C1CCC[C@@H]2C[C@@H]3CCCN4CCC[C@H]([C@H]34)N12	2356565507	YSIGLWCBTULJGG-JLNYLFASSA-N	248.370	2.014	0	1	BEAF	
COc1c2ccccc2nn1CCCCCO	206038679	NLXHSSDICCHMHT-UHFFFAOYSA-N	234.299	2.208	0	3	BEAF	
O=c1oc(N2CCCCC2)nc2ccccc12	27526544	SWRDBJRQOWWFLS-UHFFFAOYSA-N	230.267	2.178	0	1	BEAF	
C[C@H]1SCC2(CCN(C)CC2)S1	27896242	CFUCSCVDSHTGGL-QMMMGPOBSA-N	203.376	2.277	0	1	BEAF	
Cc1ccc(Oc2ccc3nncn3n2)cc1	49784510	FVTVMFZNBXWYIW-UHFFFAOYSA-N	226.239	2.225	0	1	BEAF	
O=[N+]([O-])/C=C1/SCCN1Cc1ccccc1	100659895	TULKOBWQIRTXSH-PKNBQFBNSA-N	236.296	2.311	0	1	BEAF	
Cc1ccc2nc(-c3c(N)cccc3O)[nH]c2n1	587251101	YYIAHALZAAUAED-UHFFFAOYSA-N	240.266	2.221	0	1	BEAF	
Cc1cc(F)c2[nH]c(CC3CC(N)C3)nc2c1	587255095	FAVJTEWFOFTYQC-UHFFFAOYSA-N	233.290	2.290	0	1	BEAF	
CCCCCSc1nc(O)c2nc[nH]c2n1	13756632	HRVGOCBPYAWHNA-UHFFFAOYSA-N	238.316	2.341	0	1	BEAF	
Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1	95576878	ZLLCEWCZDFPICU-ZJUUUORDSA-N	218.275	2.234	0	1	BEAF	
FC(F)(F)Oc1ccc(-n2nccn2)cc1	473112619	FUWAXRJTSOBXOQ-UHFFFAOYSA-N	229.161	2.166	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3ccc(Cl)nc3[nH]2)C1	587246084	CASLGXZOCGAKLW-NKWVEPMBSA-N	236.706	2.206	0	1	BEAF	
NCCc1cc2cc(O)[nH]c2cc1Cl	957601977	QBWRMFMTNMQKHA-UHFFFAOYSA-N	210.664	2.028	0	1	BEAF	
CC(C)CCc1cc(C(N)=S)ccn1	1857764832	PNIQVDMEDMGVEN-UHFFFAOYSA-N	208.330	2.304	0	1	BEAF	
C[C@@H]1[C@H](O)C2=C(C=C3CC(C)(C)C[C@H]31)C(=O)OC2	2356721585	JODSFOCIMNCOQW-QWRKXWFKSA-N	248.322	2.213	0	1	BEAF	
S=c1[nH]c(S)ncc1Br	26935833	SBAPTYQMJUKYHX-UHFFFAOYSA-N	223.120	2.190	0	1	BEAF	
C1=C(c2ccncc2)[C@@H]2CC[C@H](CC1)N2	26966990	ZKSVYJMUQUGQPL-AAEUAGOBSA-N	200.285	2.379	0	1	BEAF	
CN(N)[C@H](c1ccccc1)[C@@H](O)c1ccccc1	34017581	UZSBWSNIXUXPDF-CABCVRRESA-N	242.322	2.267	0	1	BEAF	
C/C=C1\[C@H]2C=C(C)C[C@@]1(O)c1ccc(O)nc1C2	101202562	VLDJFPSKQVMQSE-HZRLMBICSA-N	243.306	2.443	0	1	BEAF	
CCc1cc(-c2c[nH]c3ncccc23)nc(N)n1	116639917	UVEAOKWJPIHOQT-UHFFFAOYSA-N	239.282	2.165	0	1	BEAF	
Cc1cncc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12	586897155	YXNMFKGFPDGGMB-AOOOYVTPSA-N	231.299	2.285	0	1	BEAF	
NC[C@@H]1C[C@@H]1c1cc(F)c(F)cc1OCCF	653709011	HTHFUEHZZCBYGN-YUMQZZPRSA-N	245.244	2.375	0	1	BEAF	
COc1nc(-c2c[nH]c3ccccc23)cnc1N	1864753	AKALEHWIDXYJAD-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
C[C@@H](NC(C)(C)C)[C@H](O)COc1ccccc1	28229050	BWOFUFOPJQMSMN-DGCLKSJQSA-N	237.343	2.203	0	1	BEAF	
CCC(=O)NSC(=O)c1ccccc1	166625568	ILQBMLIQDKGHBT-UHFFFAOYSA-N	209.270	2.001	0	1	BEAF	
O=C1CCCn2nc(COc3ccccc3)cc21	205307742	ZFWHPXUPLYPULM-UHFFFAOYSA-N	242.278	2.439	0	1	BEAF	
O=C(O)C1=Cc2nc3cccc4c3c(c2C1)CC4	587215186	IUIKVTIIHWNQKJ-UHFFFAOYSA-N	237.258	2.358	0	1	BEAF	
O=C1C=CC[C@@H](C[C@H](O)C=Cc2ccccc2)O1	2356482870	VKRJUPIDWSWXJZ-KGLIPLIRSA-N	244.290	2.323	0	1	BEAF	
O=C(c1ccc2n1CC[C@@H]2C(=O)O)C1CCC1	25997347	JSRFJIGJFAOMEW-VIFPVBQESA-N	233.267	2.043	0	1	BEAF	
Cc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3C)cc1	101711437	ZNVLJPTUKUCATH-ZIAGYGMSSA-N	231.339	2.439	0	1	BEAF	
CC(=O)O[C@@H]1[C@H]2CC[C@H](N3CCCC3)[C@H]1CC2	169301352	CZWCEQDXTOFCIV-YIYPIFLZSA-N	237.343	2.203	0	1	BEAF	
COc1cc(N[C@H](C)CCN)c2ncccc2c1	169322704	ZBNVUTPGZIDATC-SNVBAGLBSA-N	245.326	2.393	0	1	BEAF	
C[C@]1(c2ccc(Cl)c(F)c2)COC(N)=N1	169698849	XWOUANKZXKRBLX-SNVBAGLBSA-N	228.654	2.039	0	1	BEAF	
C[C@@H]1O[C@H]1c1nc2cc(C(F)(F)F)ncc2[nH]1	586917127	LXVUFJUIDIUKQG-RNHFCUEFSA-N	243.188	2.437	0	1	BEAF	
NCc1ccc(OC(=O)Cc2ccccc2)cc1	1857570152	SGZUIKNYSSFNNZ-UHFFFAOYSA-N	241.290	2.293	0	1	BEAF	
CCC[C@@H]1C[C@@H](C=COC(C)=O)C=C[C@@H]1O	2356374460	WTLRXUDXUDRVAR-UPJWGTAASA-N	224.300	2.417	0	1	BEAF	
COC(=O)[C@@H](CO)C(C)=CC=Cc1ccccc1	2356723606	OPZOWDBOKUGKIA-AWEZNQCLSA-N	246.306	2.428	0	1	BEAF	
CN1C(=O)c2cccnc2N(C)c2ccccc21	5852214	DCVSTZXAGIGNMQ-UHFFFAOYSA-N	239.278	2.440	0	1	BEAF	
COc1ccc(N2C3CCC2CC3)cn1	13474762	WROATETZDRFWFE-UHFFFAOYSA-N	204.273	2.221	0	1	BEAF	
C[C@H](c1cn(C)c2ccccc12)N(O)C(N)=O	13762768	LENVEWKCVMWJDA-MRVPVSSYSA-N	233.271	2.009	0	1	BEAF	
O=C(O[C@H]1CCCc2ncccc21)n1ccnc1	29484737	OEOYLQDXMBRVGA-LBPRGKRZSA-N	243.266	2.340	0	1	BEAF	
C1CC[N+]2=C(C1)N1CCC[C@@H]3CCC[C@@H](C2)[C@@H]31	149433633	JAZUEGHAKTXVGJ-KCQAQPDRSA-N	233.379	2.476	0	1	BEAF	
CC[Si](C)(C)c1cccc(OC(=O)NC)c1	195518263	CLVUONMFFRSPOM-UHFFFAOYSA-N	237.375	2.340	0	1	BEAF	
COc1ccc2cc(C=O)cc(O)c2c1OC	238770422	FMHSKKFFZHLCQV-UHFFFAOYSA-N	232.235	2.375	0	1	BEAF	
Cc1cc2c(cnn2-c2ccccc2)c(O)n1	1857593376	HIMWHTDDUJMRHN-UHFFFAOYSA-N	225.251	2.435	0	1	BEAF	
CC(C)CN1CCN=C1Nc1ccccc1	15924691	JNPKJFMCJNUFGA-UHFFFAOYSA-N	217.316	2.426	0	3	BEAF	
COc1cccc2c1C[C@H](N1CCCC1)CO2	12355906	HDUPNKAXLWKEFD-NSHDSACASA-N	233.311	2.095	0	1	BEAF	
Cc1ccc(C(=O)OC2CCN(C)CC2)cc1	29252548	XKFKEXMPVOKTJQ-UHFFFAOYSA-N	233.311	2.246	0	1	BEAF	
C1=C(c2ccncc2)C[C@@H]2CNC[C@H]1C2	95579290	DYJPSVCASDBOSA-WDEREUQCSA-N	200.285	2.094	0	1	BEAF	
N=CNC(Cc1c[nH]c2ccccc12)=C(O)O	100389356	LRKXFHMVGMDKQB-UHFFFAOYSA-N	231.255	2.192	0	1	BEAF	endogenous,in-vitro
CSc1n[nH]c2c3cccc(C)c3nc-2n1	102330861	JEHREPOEWXJHOT-UHFFFAOYSA-N	230.296	2.488	0	1	BEAF	
COC(=O)c1cc(-c2cnco2)ccc1OC	299841412	ZRTNRWTTWGLRMX-UHFFFAOYSA-N	233.223	2.137	0	1	BEAF	
CC(C)C[C@H](O)c1nc2cnccc2[nH]1	586901039	MVQBLKXLYQVJIM-JTQLQIEISA-N	205.261	2.037	0	1	BEAF	
Fc1cnc2[nH]c(COC(F)(F)F)nc2c1	587126134	VRLYHBFRWCMOFN-UHFFFAOYSA-N	235.140	2.133	0	1	BEAF	
CC(C)Cc1cc(=O)c(-c2ccncc2)c(O)[nH]1	653795091	HXQDABWVKFBOQQ-UHFFFAOYSA-N	244.294	2.341	0	1	BEAF	
COP(=O)(OC)[N@]1C[C@H]1c1ccccc1	1857742188	SBSQBYQBFWTYSX-WDEREUQCSA-N	227.200	2.444	0	1	BEAF	
COC(=CC(=O)O)C1=C(C)SC(=O)C[C@H]1C	2356438959	ZXSCSEMRFMCCLV-ZCFIWIBFSA-N	242.296	2.175	0	1	BEAF	
CC(C)[C@@H]1CC[C@@]2(C)O[C@H]1[C@H](O)C(C)(C)O2	2356670536	RMSQWELHAFWDQP-NOHGZBONSA-N	228.332	2.324	0	1	BEAF	
CC(=O)O[C@]1(C)CC[C@H](C(C)C)C(=O)C1	14487950	HSDAHIORJOTSNZ-ZYHUDNBSSA-N	212.289	2.333	0	1	BEAF	
C[C@H]1SC(=O)C(C)(C)N(C2CCCC2)C1=O	27880960	YRFFURNCPYYBFT-MRVPVSSYSA-N	241.356	2.198	0	1	BEAF	
O=C(O)CCCCC=C=Cn1ccnc1	36242061	PIADEAXHKIAAJN-UHFFFAOYSA-N	206.245	2.154	0	1	BEAF	
Cc1cccc(OCCNC(C)(C)CO)c1C	115464967	ULKNMZQRYDXSJU-UHFFFAOYSA-N	237.343	2.043	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2cncnc2[nH]1	586885919	AKTRRQCUSAFHES-WRWORJQWSA-N	202.261	2.257	0	1	BEAF	
CC(=O)N[C@H]1Cc2c1nc1cccc3c1c2CC3	587211602	UPCTYNNAYPMHFJ-ZDUSSCGKSA-N	238.290	2.067	0	1	BEAF	
N[C@H]1CCc2c(nc3cccc4c3c2CC4)C1	587211604	UPWRCNWQWDXYAT-JTQLQIEISA-N	224.307	2.149	0	1	BEAF	
CCCCCc1cc2c(O)nc(O)nc2nc1C	587561635	SVSKURWRAPTYBX-UHFFFAOYSA-N	247.298	2.477	0	1	BEAF	
C[C@H](O)CCCCCC=C1C=CC(=O)O1	2356814098	BXLAGKNQUITIMN-JTQLQIEISA-N	210.273	2.315	0	1	BEAF	
C[C@@H]1C=CCCO[C@]12C(=O)Nc1ccccc12	36381909	KNFWITSBUGFJQM-QMTHXVAHSA-N	229.279	2.447	0	3	BEAF	
CC(=N)NCc1ccc(NC(C)=N)cc1	26723019	YCZMMLWYZCTQIU-UHFFFAOYSA-N	204.277	2.182	0	1	BEAF	
CCN1CCN=C1c1cc2cc(O)ccc2o1	64574042	CEGHNAZIZOFVLT-UHFFFAOYSA-N	230.267	2.221	0	1	BEAF	
CCN(CC)C(=S)c1ccc(O)c(OC)c1	66129501	PHZWCFWNUOZRND-UHFFFAOYSA-N	239.340	2.418	0	1	BEAF	
c1ccc(OCCCCn2cncn2)cc1	96282524	DZJSILQZSRTMTD-UHFFFAOYSA-N	217.272	2.137	0	1	BEAF	
CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1CC)N2C	100741994	PJJUIEUCPSGLBV-MPPDQPJWSA-N	209.333	2.474	0	1	BEAF	
CC(C)[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC=C(CO)[C@@H]2[C@H]13	102165019	HMEPWRJNLAEXQI-TVKJYDDYSA-N	234.339	2.422	0	1	BEAF	
Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C)C2	2356488879	CFBZHJZGTINRGK-GFCCVEGCSA-N	246.310	2.156	0	1	BEAF	
CC(C)[C@@H](O)CCCCC[C@H]1C=CC(=O)O1	2356808356	YRYNLBKJVMEPQP-RYUDHWBXSA-N	226.316	2.435	0	1	BEAF	
O=c1oc(-c2ccccc2F)nc2ncccc12	25840	HXMKWPMFPPPUON-UHFFFAOYSA-N	242.209	2.389	0	1	BEAF	
N=C(NCCc1cccnc1)c1cccs1	13648215	NMDZNHNKJDOOHI-UHFFFAOYSA-N	231.324	2.301	0	1	BEAF	
Cc1ccc(CNC(=O)Nc2ncc[nH]2)cc1	19144433	MBJQBUNGPQACQY-UHFFFAOYSA-N	230.271	2.040	0	1	BEAF	
CCN(C)CCc1cncc(Br)c1	28524725	VNLVYBGWJONGOZ-UHFFFAOYSA-N	243.148	2.338	0	1	BEAF	
CCCCCc1cn(CCCc2c[nH]cn2)nn1	66113863	MMXFVUGZZAXQNG-UHFFFAOYSA-N	247.346	2.367	0	1	BEAF	
CC1=C[C@H](O)N(CCCCc2ccccc2)C1=O	71296207	QKUODQXAMUPWSU-AWEZNQCLSA-N	245.322	2.116	0	1	BEAF	
CCCNC(=O)c1ccc(-n2ccnc2)s1	117606331	CLWTWKGNXAIDJC-UHFFFAOYSA-N	235.312	2.074	0	1	BEAF	
C[C@]1(c2cc(F)c(Cl)cc2F)COC(N)=N1	169698864	LUIIEOPKLNNUHH-SNVBAGLBSA-N	246.644	2.178	0	1	BEAF	
Oc1nc(O)c2ccc(C3=CCCC3)nc2n1	587560915	BPJYOELUMZMKIE-UHFFFAOYSA-N	229.239	2.003	0	1	BEAF	
Cc1cncc2nc(CCOCC3CC3)[nH]c12	587783580	VHRWOHYURWPULQ-UHFFFAOYSA-N	231.299	2.235	0	1	BEAF	
CC(C)=CCc1cccc2c1NC(=O)C2=O	653765606	PNLFSENKVNKKSE-UHFFFAOYSA-N	215.252	2.330	0	1	BEAF	
CN(C)C[C@@H]1[C@H]2CC[C@@](c3ccccc3)(C2)[C@@H]1O	1857646027	HGNFUCJMHJYHIN-XZDPQHSOSA-N	245.366	2.277	0	1	BEAF	
Cc1cc([C@H](C)C(=O)CCO)cc(C)c1O	2356728170	AOHGTFWDXLJRRI-JTQLQIEISA-N	222.284	2.064	0	1	BEAF	
CCCc1ccccc1COC1=NCCN1	45255608	XBWFPEVESQMIBM-UHFFFAOYSA-N	218.300	2.115	0	1	BEAF	
C[C@@H](c1cccnc1)[C@@H](O)c1cccnc1	169318314	CFAQETAOZPEMMZ-GXFFZTMASA-N	214.268	2.314	0	1	BEAF	
C[Si](C)(C)/C=C\CCCN1C(=O)CCC1=O	195524699	WBXGSXIRGMRUKA-POHAHGRESA-N	239.391	2.349	0	1	BEAF	
CCO[C@H](O)/C=C\C=C\CCCC(C)=O	238788394	LKYPGHVBAHETHH-STWOAFNWSA-N	212.289	2.213	0	1	BEAF	
COc1cc2nc([C@H](N)[C@@H](C)F)[nH]c2cc1F	587126387	XJXDSPQKGPIAHC-GPXNAGAYSA-N	241.241	2.068	0	1	BEAF	
Cc1nccc2[nH]c(-c3cncc(F)c3)nc12	587176579	AGIZDNBTQRTLSU-UHFFFAOYSA-N	228.230	2.467	0	1	BEAF	
CCc1cccc2ccn(CC3=NCCN3)c12	653842760	KFYORZHRFQRODL-UHFFFAOYSA-N	227.311	2.205	0	1	BEAF	
CC[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](O[N+](=O)[O-])(C3)C2	1857765840	KLJYFWSBHZTKDU-IRCOFANPSA-N	240.303	2.025	0	1	BEAF	
COc1ccc(C2=C[C@H](C)OC2=O)cc1	3654510	BJWLLZGXINITLH-QMMMGPOBSA-N	204.225	2.024	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]2CC[C@@H]1N2C	26491033	ODWJKBSYGHJPOP-ZOBORPQBSA-N	245.322	2.036	0	1	BEAF	
COc1cc(NCCCN)c2nccc(C)c2c1	82309811	IEFHFLKKJYUSQB-UHFFFAOYSA-N	245.326	2.313	0	1	BEAF	
CC(=O)N1C[C@@H]2CC[C@@](C)(C1)c1ccc(O)cc12	100783884	FHWCKPVCLXAMKD-NHYWBVRUSA-N	245.322	2.389	0	1	BEAF	
Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1	139092650	GUEYCGUFCZUIPS-UHFFFAOYSA-N	225.251	2.022	0	1	BEAF	
BrC1=NO[C@@H](c2ccncc2)C1	201509189	MGOQQSNXVLSYDY-SSDOTTSWSA-N	227.061	2.251	0	1	BEAF	
C[C@]1(c2ccc(-n3ccnc3)cc2)CO1	299863835	LQQFEOMPDSYAHT-GFCCVEGCSA-N	200.241	2.118	0	1	BEAF	
CCc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1	587252388	CYOWRLADHIZBAD-UHFFFAOYSA-N	239.282	2.165	0	1	BEAF	
N[C@@H](c1nc2c(F)cnc(Cl)c2[nH]1)C1CC1	587255965	WOCAFIRMMYXKPO-ZCFIWIBFSA-N	240.669	2.160	0	1	BEAF	
COc1cc2c(c(OC)c1)C(C)=N[C@@H](C)C2	5856176	GZBGZFKNOCVESD-QMMMGPOBSA-N	219.284	2.457	0	1	BEAF	biogenic
c1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1	26009646	SGCDVZSPNVYMKM-CQSZACIVSA-N	240.306	2.489	0	1	BEAF	
C[C@H](N)C1=C(c2ccccc2)C(C)(C)OC1=O	103252069	FTOAQGKCJVRREJ-VIFPVBQESA-N	231.295	2.123	0	1	BEAF	
N[C@H](N=O)c1cc(Cc2ccccc2)ccn1	957756758	NCMIYJVFRFFWOL-CYBMUJFWSA-N	227.267	2.396	0	1	BEAF	
c1cc(C2CC2)c2c3c1CNCCN3CC2	1911573358	SUAHZXUTRBZCQE-UHFFFAOYSA-N	214.312	2.030	0	1	BEAF	
O=C1c2cccc3cccc(c23)[C@H]2NCCCN12	1658395	GCAPKUKTUYGOSO-AWEZNQCLSA-N	238.290	2.288	0	1	BEAF	
CN1CCc2cc3ccccc3n2CC1	13535371	XDQDEBKSCSUIEP-UHFFFAOYSA-N	200.285	2.129	0	1	BEAF	
Cn1nc2c(c1O)CSc1ccccc1-2	27895483	LZMKFRGSNWFISD-UHFFFAOYSA-N	218.281	2.398	0	1	BEAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@](C)(O)CO	100776359	XCNCWOPROFTLGU-XUXIUFHCSA-N	244.375	2.207	0	1	BEAF	endogenous,in-man
Clc1nccnc1C1=CC[C@@H]2CC[C@@H]1N2	100814775	TXQUCRCFAJJPQL-APPZFPTMSA-N	221.691	2.038	0	1	BEAF	
CCc1nc(N)nc(N)c1-c1cc(C)cc(C)c1	148696672	MGGDEPLAHKTDIV-UHFFFAOYSA-N	242.326	2.487	0	1	BEAF	
NC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1	167016189	OZGIQYWVCOUXNR-UHFFFAOYSA-N	237.262	2.329	0	1	BEAF	
Cc1cnn(C(=O)NCCCc2ccccc2)c1	299835531	WYWPYHXQJDPXGC-UHFFFAOYSA-N	243.310	2.382	0	1	BEAF	
N=c1nc(-c2cc3c4c(cccc4n2)CC3)cc[nH]1	587210451	CCYJZQIRLIGXLB-UHFFFAOYSA-N	248.289	2.203	0	1	BEAF	
CC(=CC(=O)O)C=C(C)C[C@@H](C)C(=O)O	2356349040	QEOAMNGZTSERJN-SECBINFHSA-N	212.245	2.074	0	1	BEAF	
CC(=O)[C@@H]1C[C@H]2[C@H](C)C[C@@]1(O)CC2(C)C	2356536187	QUZLUUCOEMSKNH-HFHAKLMTSA-N	210.317	2.399	0	1	BEAF	
C[C@@H]1C=C2C(=O)OCC2=C[C@@]2(O)CC(C)(C)C[C@H]12	2356721559	IVRYPTRDQJCUFA-DDHOLCJHSA-N	248.322	2.213	0	1	BEAF	
CCOC(=O)c1oc2cc(O)cc(O)c2c1C	96933635	YKPZDWMBZZOGNL-UHFFFAOYSA-N	236.223	2.329	0	1	BEAF	
C=C/C(C)=C/[C@]1(C)SC(=O)[C@H](C)C1=O	169717932	IKJRVRCIDNWYPZ-SUFWRBMRSA-N	210.298	2.356	0	1	BEAF	
CC(=O)c1ccc(Cc2sc(N)nc2O)cc1	169725013	ALSHOJZFZPZPMN-UHFFFAOYSA-N	248.307	2.224	0	1	BEAF	
NC(=O)/C=C1/CCc2cc(Cl)c(F)cc21	215903585	PCORAZLRLDVXFI-DAXSKMNVSA-N	225.650	2.294	0	1	BEAF	
C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2[C@@H](C)C1	587561998	NJIAESPOJDEZOV-BQBZGAKWSA-N	245.282	2.122	0	1	BEAF	
CC1=NN(c2cccc(N3CCCC3)c2)C(=O)C1	653802179	FARPOLAOQBUQMJ-UHFFFAOYSA-N	243.310	2.399	0	1	BEAF	
Cc1cc(=NC(=O)C/C=C/c2ccccc2)[nH][nH]1	1857590241	MSURIZRDTRLPBZ-VMPITWQZSA-N	241.294	2.182	0	1	BEAF	
CN1C=CC(=C2C=C[C](N(C)C)C=C2)C=C1	2356844832	AWCSZMVZCAIASZ-UHFFFAOYSA-N	213.304	2.475	0	1	BEAF	
c1nc(NC2CC2)c2ncn(C3CCC3)c2n1	26946201	ZOKHSPWIQPJDME-UHFFFAOYSA-N	229.287	2.126	0	1	BEAF	
O=C(c1ccccc1)[C@H]1CN=C2C=CC=CN2C1	43018739	IEYOTPVPOQVNRO-ZDUSSCGKSA-N	238.290	2.283	0	1	BEAF	
CN1C[C@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3	72107802	XFZCVBMZVIYKCQ-KMUNFCNLSA-N	245.322	2.279	0	1	BEAF	
O=C1C[C@@H](Sc2ccc(F)cc2Cl)N1	299870564	WKZWUIVBIMTASR-SECBINFHSA-N	231.679	2.417	0	1	BEAF	
Cc1ccnc2[nH]c(-c3cnc(Cl)nc3)nc12	587084681	GKDVCZFWBNBIHK-UHFFFAOYSA-N	245.673	2.377	0	1	BEAF	
CC1=CC2=C[C@](C)(CO)C[C@H]2[C@](C)(O)C12CC2	2356496261	HATGYIKPEPJDJM-RDBSUJKOSA-N	234.339	2.422	0	1	BEAF	
CCC[C@H](O)CC=CC[C@@H]1OC(=O)C[C@H]1C	2356721891	RIJOBLHGDPBGDU-WOPDTQHZSA-N	226.316	2.435	0	1	BEAF	
O[C@@H]1[C@H](c2ccccc2)Oc2ccccc2[C@H]1O	33832255	XIMADJWJJOMVID-ILXRZTDVSA-N	242.274	2.215	0	1	BEAF	
C[C@H](C(=O)Nc1nsc2ccccc12)N(C)C	40845572	LWRJRXZWFGBVHI-MRVPVSSYSA-N	249.339	2.185	0	1	BEAF	
Cc1cccc(Oc2ccc3nncn3n2)c1	49088293	CHSMOWXCLMCBDL-UHFFFAOYSA-N	226.239	2.225	0	1	BEAF	
c1csc([C@@H]2CN3CCSC3=N2)c1	71282068	MPJAJMDNZRZOFM-ZETCQYMHSA-N	210.327	2.208	0	1	BEAF	
CC(=O)c1cc2cc([C@H](C)CO)oc2cc1O	223620170	QCEIHDRWAFKZDA-SSDOTTSWSA-N	234.251	2.437	0	1	BEAF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc[nH]n1)O2	587395409	CIUCSIXHSRTNOT-GFCCVEGCSA-N	243.266	2.007	0	1	BEAF	
O=C1Nc2ccccc2N/C1=C\Br	957560926	YQYRCIYARHWZSY-YVMONPNESA-N	239.072	2.287	0	1	BEAF	
Cc1c(F)ccc2c1[C@@](C)(CN=O)NCC2	962095317	WTEGPSHUCRIQNH-GFCCVEGCSA-N	222.263	2.261	0	1	BEAF	
CCO[P@@](=O)([N@]1CC1(C)C)[N@@]1CC1(C)C	1857535796	SOYAWOSQURUWHG-JYAVWHMHSA-N	232.264	2.319	0	1	BEAF	
Clc1ncc(C2=CCC[C@@H]3CC[C@H]2N3)cn1	13519587	AQYREZCQXRYHLC-MWLCHTKSSA-N	235.718	2.428	0	1	BEAF	
O=Cc1ccc(OCCCc2c[nH]cn2)cc1	13814528	NCEZGIURGSXICJ-UHFFFAOYSA-N	230.267	2.234	0	1	BEAF	
COc1cc(OC)c2[nH]cc(CCN(C)C)c2c1	28228019	JHRIXTHEMSMGLN-UHFFFAOYSA-N	248.326	2.289	0	1	BEAF	
C(=C/c1cccc(-c2nnn[nH]2)n1)\c1ccccc1	28259573	BLKUFRNNWPAHQX-MDZDMXLPSA-N	249.277	2.432	0	1	BEAF	
CO[C@@H]1C(C(=O)O)=C[C@@H](OC)c2ccccc21	28397214	LURNRHSEXPOZFS-NEPJUHHUSA-N	234.251	2.086	0	1	BEAF	
c1ccc(C2=NCCN2Cc2ccncc2)cc1	103196895	NIEDNCSAZWUJGT-UHFFFAOYSA-N	237.306	2.344	0	1	BEAF	
Clc1ccnc2[nH]c([C@@H]3CCOC3)nc12	586912019	OICUSLSQFZTNGV-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
CCOCCOCc1nc2ccccc2[nH]1	587778594	OLPVEWNKZJTYJJ-UHFFFAOYSA-N	220.272	2.116	0	1	BEAF	
Nc1c(Cl)cc([C@H](N)N=O)cc1Cl	957586056	JBOSGQWNPORICM-SSDOTTSWSA-N	220.059	2.299	0	1	BEAF	
CN1C=CN(COCc2ccccc2)C1=CN=O	1857621938	CFMRJASTZUANCF-UHFFFAOYSA-N	245.282	2.445	0	1	BEAF	
C[C@H](O)C=C[C@@H]1[C@H](C)C[C@@H](O)CC1(C)C	2356684698	WIYDYJDQKNCJRC-WRWGMCAJSA-N	212.333	2.357	0	1	BEAF	
Cn1cc(C(=O)C2CCCCC2)ccc1=O	1629212	QTNCLPSGGBUFTI-UHFFFAOYSA-N	219.284	2.148	0	1	BEAF	
CN(C)c1ccc2ccc(N(C)C)nc2c1	1871601	BJMKWCAYYIEIQS-UHFFFAOYSA-N	215.300	2.367	0	1	BEAF	
CCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O	26021623	GGMWYGMPRZBVBW-CBFJXKFUSA-N	239.315	2.307	0	1	BEAF	
C1=C(c2cccnc2)[C@H]2CC[C@H](CC1)N2	100012379	BACMDOCEIHERJI-WCQYABFASA-N	200.285	2.379	0	1	BEAF	
NC[C@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1	118717170	WBMWPOZHYOBPJJ-PWSUYJOCSA-N	233.311	2.243	0	1	BEAF	
Cc1cc(C)c2nc(-c3ncc(N)cn3)[nH]c2c1	587252424	FJDDSOCFEGLOND-UHFFFAOYSA-N	239.282	2.219	0	1	BEAF	
C/C=C/C=C\c1ccc2c(O)nc(O)nc2n1	587560448	BSTXQFFQPOOSAH-IAROGAJJSA-N	229.239	2.025	0	1	BEAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cnccc2[nH]1	587963800	TWUMAOKKYKPQCN-DTWKUNHWSA-N	229.283	2.116	0	1	BEAF	
NC(=S)c1cccc(-c2ccccn2)c1	1857596758	LMJBSZFRNHNUSW-UHFFFAOYSA-N	214.293	2.383	0	1	BEAF	
Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1	1911578305	MZCXDLPGCAZQJL-ATZCPNFKSA-N	238.718	2.254	0	1	BEAF	
CC1=CCC[C@H]2CC3=C(CO)C(=O)OC3=C[C@]12C	2356324992	LTYKNMYXRSIDAL-ZUZCIYMTSA-N	246.306	2.482	0	1	BEAF	
C[C@@H](CO)CCOc1ccc(C=CCO)cc1	2356550916	VMNOPCJJVMEHIS-GFCCVEGCSA-N	236.311	2.089	0	1	BEAF	
Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1	13465274	HYFLJSLTOSMYSX-UHFFFAOYSA-N	248.307	2.218	0	3	BEAF	
COC(=O)/C=C1\OCc2cc(C)ccc21	95568738	XEGKRIDKBIHCSC-WDZFZDKYSA-N	204.225	2.039	0	3	BEAF	
O=C(O)CCCc1ccc(Cn2ccnc2)cc1	36242111	ORJHRNMZBZDFPJ-UHFFFAOYSA-N	244.294	2.339	0	1	BEAF	
Cc1c2c(c(C)n1C)[C@@](C)(C(N)=O)CC2(C)C	39215390	DZYYAUXDZPXJSG-AWEZNQCLSA-N	234.343	2.066	0	1	BEAF	
c1c[nH]c2nc(-c3ccoc3C3CC3)nc-2n1	586900593	BJPJIGFBLZHLEF-UHFFFAOYSA-N	226.239	2.442	0	1	BEAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(=N)[nH]cc2[nH]1	586911194	KWSIWIQFWNSCLC-KWQFWETISA-N	246.314	2.043	0	1	BEAF	
C[C@H](C=COc1ccc2ccc(=O)oc2c1)CO	2356446422	JAYZSRBMHBCFRV-SNVBAGLBSA-N	246.262	2.314	0	1	BEAF	
NC(=O)c1cccc(-n2cnc3ccccc32)c1	13782605	XUYVBXZVCTUERS-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@](C)(O)CO	100776361	XCNCWOPROFTLGU-CRWXNKLISA-N	244.375	2.207	0	1	BEAF	endogenous,in-man
N[C@@H](COc1c(Cl)cccc1Cl)N=O	957586842	UPKHDWKUUDFOAR-SSDOTTSWSA-N	235.070	2.423	0	1	BEAF	
C[C@@H]1CC[C@@]2(CC1=O)NCCc1ccc(O)cc12	963327868	AWOKAZURXCDGPY-BMIGLBTASA-N	245.322	2.122	0	1	BEAF	
C1CN[C@H]2[C@H]3C[C@H](C[C@H]2C1)[C@H]1CCCCN1C3	2356474388	PCTYDEAPIWWHMV-GZBLMMOJSA-N	234.387	2.249	0	1	BEAF	
CC[C@H](C)Cc1ccc([C@H](C)O)oc1=O	2356791022	GHRCWDFWEDKXPY-IUCAKERBSA-N	210.273	2.282	0	1	BEAF	
CCO[P@]1(=O)CC(C)=C(Cl)[C@H](O)C1	1637790	NAIZILPXZFRPLE-FUXBKTLASA-N	224.624	2.188	0	1	BEAF	
CCCCCc1cnc2nc(O)nc(O)c2c1	587562089	PPPJQCRJQLLDIU-UHFFFAOYSA-N	233.271	2.169	0	1	BEAF	
c1ccc2c(c1)COc1c3ncccc3nn1-2	61920912	UKNGZCWWROBLQU-UHFFFAOYSA-N	223.235	2.313	0	3	BEAF	
COc1ccc2c(c1)OCCc1cn[nH]c1-2	5503262	WTVOBXVQFNJCFK-UHFFFAOYSA-N	216.240	2.020	0	1	BEAF	
CO[C@]1(C)C=Cc2cc(C(C)=O)c(O)cc2O1	238742767	LGLLPBUCSIYJEV-ZDUSSCGKSA-N	234.251	2.363	0	1	BEAF	
CC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12	2356328647	YGAZFGCBVZLCRF-WFASDCNBSA-N	246.306	2.482	0	1	BEAF	
O=C(Oc1ccccc1)c1cc(O)cc(O)c1	13481508	CNDMQPZUPOMUFF-UHFFFAOYSA-N	230.219	2.317	0	1	BEAF	biogenic
CCN(C)C(=O)Oc1cccc2c1[C@H](N)CC2	13492222	BJBNWGJTSVNTFT-SNVBAGLBSA-N	234.299	2.083	0	1	BEAF	
O=C1Nc2ccc(O)cc2/C1=C/c1ccc[nH]1	14962784	SCHFNRDBLZXSFE-WDZFZDKYSA-N	226.235	2.213	0	1	BEAF	
CC(C)Nc1nc2ccc(F)cc2n2cnnc12	26286756	GCAZKZDIOGTMKL-UHFFFAOYSA-N	245.261	2.237	0	1	BEAF	
O[C@@H]1c2ccccc2O[C@H](c2ccccc2)[C@@H]1O	33832252	XIMADJWJJOMVID-RBSFLKMASA-N	242.274	2.215	0	1	BEAF	
COC(=O)C/C=C1\c2ccccc2[C@H](O)[C@@H]1C	66123878	WXJPHQOFHTYCSW-JMYLEZNOSA-N	232.279	2.316	0	1	BEAF	
CC(C)CC1=NN(C)C(=O)[C@H]1Oc1ccccc1	101882540	LPGWAHORFJUVGV-ZDUSSCGKSA-N	246.310	2.308	0	1	BEAF	
CN1CC[C@]2(c3cccc(O)c3)CC(=O)C[C@@H]1C2	138854495	CHWUTFJMLXHAEH-IUODEOHRSA-N	245.322	2.087	0	1	BEAF	
COc1cc(C(=O)SC)nc2c(O)cccc12	238783720	FDSMHGYHXUPVDJ-UHFFFAOYSA-N	249.291	2.452	0	1	BEAF	
Cc1cnc2[nH]c(COC(F)(F)F)nc2c1	587123706	JLEJJQQJOVPENY-UHFFFAOYSA-N	231.177	2.303	0	1	BEAF	
CC1=C(O)[C@@H](CCc2ccccc2)OC1=O	2356399823	HVEBVQQBKOIZHU-LLVKDONJSA-N	218.252	2.377	0	1	BEAF	
Cc1oc(Cc2cc(O)cc(O)c2)cc(=O)c1C	2356772617	DEPQJYWYBLACLX-UHFFFAOYSA-N	246.262	2.259	0	1	BEAF	
CCc1nc(N)c2nc(-c3cccs3)oc2n1	1857775	NZWVQCYIHRAPOV-UHFFFAOYSA-N	246.295	2.491	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1[C@@H](O)CCC[C@@H]21	40447508	VLNXDCRXDURMEC-WHOFXGATSA-N	232.347	2.185	0	1	BEAF	
COc1ccc2c(c1)cc(CN(C)C)n2C	1857605148	HXLSXNQFKYNRHD-UHFFFAOYSA-N	218.300	2.249	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@H](COc1ccc(Cl)nc1)N2	1911577625	PMNGUEPWOWFIGQ-YGOYTEALSA-N	238.718	2.254	0	1	BEAF	
C=CC=C[C@@H]1OC[C@H](C=CC=CC)[C@H]1O	2356598893	DTLKTHCXEMHTIQ-RWMBFGLXSA-N	206.285	2.237	0	1	BEAF	
CC(C)(C)C1=CC(=O)[C@@H](C(C)(C)C)C(=O)C1=O	1824979	JAAHDOGQEHIZGY-SNVBAGLBSA-N	236.311	2.342	0	1	BEAF	
CO[P@](=O)(O)C(=O)Oc1ccccc1	3653700	FRRVDROTDXCHDG-UHFFFAOYSA-N	216.129	2.017	0	1	BEAF	
CCC1(CC)C(=O)N(c2ccccc2)C1=O	5819440	KDXSTYUPRNLDGW-UHFFFAOYSA-N	217.268	2.366	0	1	BEAF	in-vivo
O=C1c2ccccc2-c2nc3ccncc3n21	12940542	HJKJCXCLGQRUCC-UHFFFAOYSA-N	221.219	2.100	0	1	BEAF	
O=c1ccc2cc(Cn3ccnc3)ccc2o1	13586719	IYELJSUQTAUCCY-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	in-vivo
CC(C)=CCOc1ccc([C@H](O)[C@@H](C)O)cc1	14504509	BOXJUNYZZTUBHE-BXUZGUMPSA-N	236.311	2.446	0	1	BEAF	
CCC[n+]1cccc([C@@H]2CCCN2C)c1	43074952	NPZAOSHISKSECY-ZDUSSCGKSA-N	205.325	2.151	0	1	BEAF	
CC(C)(C)NC(=O)C(=O)[C@@H]1C[C@H]1c1ccccc1	72172353	FETDCTXAJCGLBF-NWDGAFQWSA-N	245.322	2.274	0	1	BEAF	
Cc1ccc(-c2nnc3ncccn23)cc1	82060545	AOQAEEPABKTFEA-UHFFFAOYSA-N	210.240	2.100	0	1	BEAF	
N[C@@H](c1ccsc1)c1nc2cc(F)cnc2[nH]1	587025734	PMXNURFHBCNQFK-VIFPVBQESA-N	248.286	2.207	0	1	BEAF	
COC1=CC(C)=C[C@H]2C1=CN1CCCCN21	2356846454	ONZMFJAIPHVVBC-LBPRGKRZSA-N	218.300	2.056	0	1	BEAF	
Cc1ccnc(Nc2ccc(CCO)cc2)n1	95568592	OAPNJWBUPQEFMZ-UHFFFAOYSA-N	229.283	2.063	0	3	BEAF	
COc1ccc2[nH]cc([C@H](C)CNC(C)=O)c2c1	24663	CKJPQNIMWAHOBV-SECBINFHSA-N	246.310	2.416	0	1	BEAF	in-vivo
C[C@@H]1Cc2c(nc3ccccc3c2N)[C@]1(C)O	13766034	LEKKTQIRJGFRFP-XLKFXECMSA-N	228.295	2.217	0	1	BEAF	
COc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3=O	28901697	VJAHGMGIKOZVQK-UHFFFAOYSA-N	244.294	2.198	0	1	BEAF	
C[C@H](c1ccc(Cl)nc1)[S@](C)(=O)=NC#N	103171490	FEXDVTRZRUHVJU-MLXNANBUSA-N	243.719	2.375	0	1	BEAF	
C[Si]1(C)CC[Si](C)(C)c2cc(C=O)ccc21	211570224	LYADQHJYTCATBS-UHFFFAOYSA-N	248.474	2.344	0	1	BEAF	
C[C@@H](Cc1nc2ccnc(Cl)c2[nH]1)N(C)C	587191870	OVIIUJBRPSWURI-ZETCQYMHSA-N	238.722	2.104	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)N=O)O2	587385563	DABSWNSDEZREBV-SDBXPKJASA-N	248.282	2.456	0	1	BEAF	
Cc1ccc(C)c2c1NC(=O)[C@]21C[C@@H](C)C(=O)O1	653901689	COGKBVWBMZEMEA-OTYXRUKQSA-N	245.278	2.034	0	1	BEAF	
CC(=O)Cc1cccc2oc(C)cc(=O)c12	2356794123	HTGRCLCIBJSGMN-UHFFFAOYSA-N	216.236	2.233	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)[C@@H](N)CC2	13492199	HTSFGBRWMBRBLU-LBPRGKRZSA-N	234.299	2.083	0	1	BEAF	
COc1ccc(OC)c2c1[C@@H]1CC[C@H]2[C@@H](N)C1	29224775	LQLBCOIFBNVLGR-UTLUCORTSA-N	233.311	2.396	0	1	BEAF	
CCCCCC[C@]1(O)CC(=O)OC1(C)C	39019052	DGOBQEJZAWDNSC-LBPRGKRZSA-N	214.305	2.413	0	1	BEAF	
CCCCn1c(C)c(C)cc(NC(C)=O)c1=O	95605606	WXNJTFXWFCDQLI-UHFFFAOYSA-N	236.315	2.224	0	1	BEAF	
COc1cc2c(cc1OC)C1(CCC1)C(N)=N2	103244964	ZUCBRYGODKLTPZ-UHFFFAOYSA-N	232.283	2.128	0	1	BEAF	
COC(OC)c1cncc2c1CC[C@@H]2C	238734276	YYQJCWSABAYEQW-QMMMGPOBSA-N	207.273	2.423	0	1	BEAF	
CSc1ccc2nc(C[C@H](C)O)[nH]c2c1	586888944	DNQQXFPQXIDUPE-ZETCQYMHSA-N	222.313	2.208	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(=N)[nH]cc2[nH]1	586911189	KWSIWIQFWNSCLC-GZMMTYOYSA-N	246.314	2.043	0	1	BEAF	
C=C(NC(C)=O)c1nc2ccc(Cl)cc2[nH]1	587204548	WPHTZMVDAHOOIO-UHFFFAOYSA-N	235.674	2.323	0	1	BEAF	
O=S1(=Nc2cccnc2)CCCCC1	1772634857	AMUFLKJMKKCEFN-UHFFFAOYSA-N	210.302	2.365	0	1	BEAF	
Bc1c(C)sc(C)c1C(=O)c1ccc(C)cc1	2356716651	TVWQWJGAZCZRLD-UHFFFAOYSA-N	242.152	2.163	0	1	BEAF	
c1cncc(C[C@@H]2CC3CCN2CC3)c1	25867	XOXNEDDHVCBSGK-ZDUSSCGKSA-N	202.301	2.108	0	1	BEAF	
COC/C=C/c1ccc(OC)c(OC)c1	33948246	LRQNQHSEOIQDTL-SNAWJCMRSA-N	208.257	2.363	0	1	BEAF	
Clc1cnc2[nH]c([C@H]3CCOC3)nc2c1	586913057	ZQEWYGUOYCSVBD-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
CCCCCN=c1[nH]nc(-c2ccncc2)o1	1857747262	LWXMJUOGGWDQHY-UHFFFAOYSA-N	232.287	2.156	0	1	BEAF	
CC1=CCC(=C(C)CCC(=O)O)C[C@H]1O	2356325344	XCXSPPWWZZBZIG-LLVKDONJSA-N	210.273	2.269	0	1	BEAF	
O=c1ccc2c3n1[C@H]1C=CC=CC1=C3C=CN2O	2356823659	GNIBJXSCMHESFZ-NSHDSACASA-N	238.246	2.006	0	1	BEAF	
COc1ccc(O)cc1[C@H](O)c1ccccc1	1613561	LPDCCORFMGTDFO-CQSZACIVSA-N	230.263	2.483	0	1	BEAF	
C[C@H]1[C@@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2	27763928	MYTXLTLKQUZIQZ-HERUPUMHSA-N	216.328	2.081	0	1	BEAF	
COCN1/C(=C\N=O)N(C)c2ccccc21	34098567	WMVGJLOQFDXIBX-XFFZJAGNSA-N	219.244	2.112	0	1	BEAF	
CCCC[P@](=O)(O)C1=C[C@@H](N)CC1	144412834	NMRMMIXNZXGFKG-QMMMGPOBSA-N	203.222	2.062	0	1	BEAF	
Nc1cccc(O)c1-c1nc2cc(F)cnc2[nH]1	587250735	QVVYZCHPDWIWCE-UHFFFAOYSA-N	244.229	2.052	0	1	BEAF	
Cc1ccc2c(CC(=O)O)c(O)[nH]c2c1C	957950241	MWLHYWHISZHVQZ-UHFFFAOYSA-N	219.240	2.117	0	1	BEAF	
CCCC(=O)NCCc1ccc(F)c(OC)c1	1857588399	GVPHWFHNEYQWSU-UHFFFAOYSA-N	239.290	2.293	0	1	BEAF	
N=C(N)Nc1cccc(-c2ccccc2)n1	1857745670	JEKYAJOAHFLMEM-UHFFFAOYSA-N	212.256	2.054	0	1	BEAF	
COCC=Cc1ccc(OC)c(OC)c1	2356507935	LRQNQHSEOIQDTL-UHFFFAOYSA-N	208.257	2.363	0	1	BEAF	
CC(=O)c1ccc(N2C[C@@H](C)OC2=O)cc1	11524447	RMVBRZBVXIZESA-MRVPVSSYSA-N	219.240	2.234	0	1	BEAF	
CCc1cncc(OC[C@@H]2CCCN2C)c1	26508033	YPRIYJCKZGHGSZ-LBPRGKRZSA-N	220.316	2.117	0	1	BEAF	
C[n+]1cccc(-c2ccc(Cl)nc2)c1	27652846	VXWSGHZZQPCYCS-UHFFFAOYSA-N	205.668	2.227	0	1	BEAF	
Cc1cc2cc(C)c(C(=O)O)nc2cc1C(=O)O	96928812	AWKQXENQXHPRBD-UHFFFAOYSA-N	245.234	2.248	0	1	BEAF	
Cc1cccc([C@H](C2COCOC2)N(C)C)c1	169322978	DVOVTKRAMFAVDK-CQSZACIVSA-N	235.327	2.218	0	1	BEAF	
COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1	223767827	CEGDWRFGPGOTIM-UHFFFAOYSA-N	246.266	2.327	0	1	BEAF	in-vitro
CC(C)(Cl)c1nc2nc(Cl)c[nH]c-2n1	587007538	AGITZAVTMMOULQ-UHFFFAOYSA-N	231.086	2.432	0	1	BEAF	
Cc1[nH]c2c(C(=O)O)cccc2c1-n1cccn1	587639551	ZKVLTTDMBHRDLX-UHFFFAOYSA-N	241.250	2.360	0	1	BEAF	
Cc1c(O)c(Cl)c2c(c1O)C(=O)O[C@H](C)C2	2356328350	SWPQOYCPQGXBPF-SCSAIBSYSA-N	242.658	2.161	0	1	BEAF	
CC[C@@H](C)C(=O)Cc1oc(=O)c(C)c(O)c1C	2356807749	YBSNCEVZJZFCEY-SSDOTTSWSA-N	238.283	2.120	0	1	BEAF	
O=c1oc2ccccc2n1CCc1ccccn1	16045	BHRHLWXBJGECMU-UHFFFAOYSA-N	240.262	2.232	0	1	BEAF	
O[C@@H]1CCCC[C@H]1N1C=N[C@H](c2ccccc2)C1	28231285	UOSZMHCGVBXKIX-RRFJBIMHSA-N	244.338	2.375	0	1	BEAF	
CC/C=C\C/C=C\CCCOS(=O)(=O)O	38589989	IUFFPMSLKYCSDC-CWWKMNTPSA-N	234.317	2.499	0	1	BEAF	in-vitro
CCOC(=O)/C=C\Oc1ccc(F)cc1	49582948	JLUXYMCRQPVTAR-FPLPWBNLSA-N	210.204	2.281	0	1	BEAF	
COC(=O)C[C@H]1C(=S)N(C)c2ccccc21	100368872	ATODTYDJXOAVQA-SECBINFHSA-N	235.308	2.111	0	1	BEAF	
COC(=O)c1cc2c3ccccc3nc-2cn1C	377466659	UUMQQVGTICTWCW-UHFFFAOYSA-N	240.262	2.465	0	1	BEAF	
CO[C@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402166	VMJGUJWNNVMVFE-OTYXRUKQSA-N	249.310	2.336	0	1	BEAF	
C[C@@H]1N=C(CSc2ccccc2)CC(=O)N1	1857619944	KWQFHSDAXUJTQQ-SECBINFHSA-N	234.324	2.086	0	1	BEAF	
CC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1	13745603	BZFGYTBVFYYKOK-UHFFFAOYSA-N	246.310	2.197	0	1	BEAF	
CCN1CC=C(c2ccccc2)[C@H](C(=O)OC)C1	13782786	UIEWZMMXIAFUBM-CQSZACIVSA-N	245.322	2.195	0	1	BEAF	
Cc1cc(-n2ccnc2)cc2ccc(=O)[nH]c12	27647133	XVINWTXHTFLUPD-UHFFFAOYSA-N	225.251	2.022	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc[nH]c(=N)c2[nH]1	586912733	OZZPGKQCBGIMAX-WCBMZHEXSA-N	246.314	2.043	0	1	BEAF	
CC(C)=C/C=C/c1ccc2c(O)nc(O)nc2n1	587561460	QNZOXZUFBMVIBM-HWKANZROSA-N	243.266	2.415	0	1	BEAF	
c1cnc2cc(N3CCN4CC[C@H]3C4)ccc2c1	653803737	TYVAWEPWBMIQPN-AWEZNQCLSA-N	239.322	2.129	0	1	BEAF	
C=CC(C)=C[C@@H]1OC(=O)C2=C[C@@H](O)CC(C)(C)[C@@H]21	2356434427	QRFZVGKYQBJUGK-WXHSDQCUSA-N	248.322	2.378	0	1	BEAF	
COc1cccc2c1C(=O)O[C@@H]2CC[C@H](C)O	2356575953	IMCPAQHSMNCJDT-WCBMZHEXSA-N	236.267	2.068	0	1	BEAF	
C[C@H]1Cc2n[nH]c(O)c2[C@@H](C2CCCC2)O1	169342010	PZQSFAHPZSXQCS-WRWORJQWSA-N	222.288	2.308	0	3	BEAF	
CCO[P@@]1(=O)CC(C)=C(Cl)[C@@H](O)C1	1637793	NAIZILPXZFRPLE-CPFSXVBKSA-N	224.624	2.188	0	1	BEAF	
Cc1ccc(CN2CCCNC2=S)cc1	45366650	ZDQNXOULMMDTEW-UHFFFAOYSA-N	220.341	2.075	0	1	BEAF	
CNc1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3	103255660	PRRRHFQITOOCTA-UHFFFAOYSA-N	243.310	2.114	0	1	BEAF	
c1n[nH]c2cc3[nH]c(CC4CC4)nc3cc12	587963115	LOBNLUDLTQEPRM-UHFFFAOYSA-N	212.256	2.392	0	1	BEAF	
CNC(=O)/C=C1\CCc2ccc(Cl)cc21	27407528	GIDZQURZLZQENY-RMKNXTFCSA-N	221.687	2.416	0	1	BEAF	
Nc1ccccc1-c1cc2c(cc1CO)OCO2	137385508	MHDZUCLZSXLVSK-UHFFFAOYSA-N	243.262	2.157	0	1	BEAF	
CCNc1nc(N2CCC[C@@H]2C)ncc1C	82212707	IOWVBZCFITVCAW-JTQLQIEISA-N	220.320	2.206	0	1	BEAF	
CC[C@@]1(c2ccccc2)OCC[C@H](CCN)O1	95553008	NNHCRVIMTXXWIF-UONOGXRCSA-N	235.327	2.404	0	1	BEAF	
Cc1cc(-c2ccc3c(c2)OCO3)oc(=O)c1	238772674	PBQYZJXUGRREJQ-UHFFFAOYSA-N	230.219	2.344	0	1	BEAF	
CN(C)C(=O)Oc1cc(C2CCC2)on1	299869378	UOSWYFLNROSVJW-UHFFFAOYSA-N	210.233	2.003	0	1	BEAF	
C[C@@H]1CCc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587561860	MPFSKDZDVZVTMC-RNFRBKRXSA-N	245.282	2.122	0	1	BEAF	
CCC[C@H]1C/C=C\[C@@H](O)CCCC(=O)O1	14683801	SQAZDQDTNRHIGZ-APUFIWCYSA-N	212.289	2.189	0	1	BEAF	
Cc1ccc(C2=NO[C@@H](CO)CC2)cc1C	40424260	GHWSHTCXNMQKCC-GFCCVEGCSA-N	219.284	2.179	0	1	BEAF	
CCC[C@H]1CC(=O)c2c(O)cc(O)cc2O1	299836194	MVKOXURAHDSOIA-QMMMGPOBSA-N	222.240	2.232	0	1	BEAF	
C[S@@](=O)CCCCCCCCC(=O)O	535384580	XZYIQKMSOAQJCG-CQSZACIVSA-N	220.334	2.180	0	1	BEAF	biogenic,in-vitro
CC[C@H](C)c1nc2ccc(-n3cnnn3)cc2[nH]1	587956003	NFTCLMJBUGOGMG-QMMMGPOBSA-N	242.286	2.052	0	1	BEAF	
Cc1nc2cc(-c3ccncc3)sc2c(=O)[nH]1	1772609430	LXRYNQJEGQZAOO-UHFFFAOYSA-N	243.291	2.355	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccncc1	1857550424	TYEVXKLWGPHKHD-LLVKDONJSA-N	231.299	2.387	0	1	BEAF	
O[C@H]1Oc2ccccc2[C@H](O)/C1=C/c1ccco1	1911573726	HKJQPXWGVAFVDC-ZPJOPHOWSA-N	244.246	2.107	0	1	BEAF	
CC1=CC2=C[C@](C)(CO)C[C@H]2[C@@](C)(O)C12CC2	2356496258	HATGYIKPEPJDJM-HZSPNIEDSA-N	234.339	2.422	0	1	BEAF	
Cc1cc2cc3c(c(O)c2cn1)C(=O)CC[C@@H]3O	14684089	NIYXKENUJWLUGW-NSHDSACASA-N	243.262	2.259	0	1	BEAF	
C1=[N+](Cc2ccccc2)C[C@H]2CCCCN12	72104850	UWBUHMKVYVEQTH-CQSZACIVSA-N	215.320	2.096	0	1	BEAF	
O=C(OC1C[C@H]2CC[C@H](C1)N2)c1cccs1	101634881	AVPLJGTVJHPLJL-RKDXNWHRSA-N	237.324	2.188	0	1	BEAF	
CCCn1[nH]c(C)c(C(=N)c2ccccc2)c1=O	169328119	SCHPSIIWMMBKKT-UHFFFAOYSA-N	243.310	2.311	0	1	BEAF	
N[C@H](N=O)c1ccc2nc(C3=COCC3)[nH]c2c1	586913929	VZSVFNCSKHKKAL-LLVKDONJSA-N	244.254	2.048	0	1	BEAF	
CNc1nc2ccc(C)cc2n2ccnc12	653728728	XIMFNLRBQOKLFO-UHFFFAOYSA-N	212.256	2.233	0	1	BEAF	
NC(=O)c1ccc(NCCc2ccco2)cc1	199390587	BQAGHIMIOXZFMV-UHFFFAOYSA-N	230.267	2.033	0	3	BEAF	
c1nc(OCC2CCCCC2)c2nc[nH]c2n1	5544714	ZJSUFVUNHNCHCI-UHFFFAOYSA-N	232.287	2.312	0	1	BEAF	
CCCN1CC=C2c3nc(N)sc3CC[C@H]2C1	13824116	HORLZSNHMKBMKI-VIFPVBQESA-N	249.383	2.397	0	1	BEAF	
CCCCOC(=O)C(=O)c1ccc(OC)cc1	14504220	INBFJBCFDMALSJ-UHFFFAOYSA-N	236.267	2.221	0	1	BEAF	
NC[C@@H]1CC[C@@]2(N)c3ccccc3CC[C@H]2C1	26158706	IVGRCHWIUFCWHC-ZLDLUXBVSA-N	230.355	2.162	0	1	BEAF	
Cc1cccc(-c2nc[nH]c2CC(=O)O)c1	28710940	MYUDBLHMOZILGP-UHFFFAOYSA-N	216.240	2.012	0	1	BEAF	
CCCCC/C=C/COC(=O)[C@@H](O)CC	95574524	YABUMRNWEHXZCO-FBOQAHMBSA-N	214.305	2.437	0	1	BEAF	
CCC1=Nc2c(C)nn(C)c2C2=N[C@H](CC)CN12	100920708	BYOKDIUFNSDMCE-SECBINFHSA-N	245.330	2.023	0	1	BEAF	
CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CCC=C(CO)CO	101549907	BPKXTDIRERUUAY-KSDPFWLUSA-N	236.355	2.360	0	1	BEAF	
C[C@H](C[C@H]1COC(N)=N1)c1cc(F)cc(F)c1	149324468	RZZVEOAOEDLOCK-HQJQHLMTSA-N	240.253	2.172	0	1	BEAF	
CSCC(C)(C)c1nc2cc[nH]c(=N)c2[nH]1	586969381	QVPRFSIMSRPLHT-UHFFFAOYSA-N	236.344	2.011	0	1	BEAF	
COC(Cc1cc2c3c(cccc3n1)CC2)OC	587212860	WETPZEBPSNBPPS-UHFFFAOYSA-N	243.306	2.495	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)[C@@]2(C)CO	2356464746	SQXVZDRBDNDKLQ-OXHZDVMGSA-N	240.343	2.373	0	1	BEAF	
O=C1CCC[C@@H]2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)N12	2356565509	YSIGLWCBTULJGG-XFMPKHEZSA-N	248.370	2.014	0	1	BEAF	
C[C@H](O)C=Cc1cc2ccccc2c(=O)o1	2356654608	DTXUIAMWHHGGPB-VIFPVBQESA-N	216.236	2.187	0	1	BEAF	
Oc1ccc(C#Cc2cc(O)cc(O)c2)cc1	3646719	INCPELDRPZIEKK-UHFFFAOYSA-N	226.231	2.203	0	1	BEAF	
c1nc(COC[C@H]2C[C@@H]3CC[C@H]2C3)c[nH]1	26639770	XKIJLFDRWKVEML-OUAUKWLOSA-N	206.289	2.363	0	1	BEAF	
CCc1sc2ncccc2c1C1=NCCN1	28871829	FBWIGTNWGBXHEA-UHFFFAOYSA-N	231.324	2.209	0	1	BEAF	
CCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3	118733926	YUTDTGCOZCNEEJ-UHFFFAOYSA-N	228.295	2.449	0	1	BEAF	
COc1ccc2c3c(n(C)c2c1)C=NCC3	238733837	UQRVIRARGUQWGY-UHFFFAOYSA-N	214.268	2.162	0	1	BEAF	
CC(C)(Cl)c1nc2cccc(C(N)=O)c2[nH]1	587008402	OMWPVAAXFVQTJM-UHFFFAOYSA-N	237.690	2.136	0	1	BEAF	
C=CC=C[C@@H]1OC[C@@H](C=CC=CC)[C@@H]1O	2356598890	DTLKTHCXEMHTIQ-AGIUHOORSA-N	206.285	2.237	0	1	BEAF	
Cc1c(O)ccc2c(C=O)c(O)ccc12	2356718891	JKVPWQOUULMEEU-UHFFFAOYSA-N	202.209	2.372	0	1	BEAF	
CCOc1c2ccccc2nn1CCOC	36387817	ZSSQOFKPPDGKGC-UHFFFAOYSA-N	220.272	2.081	0	3	BEAF	
CN[C@]12CC[C@@H](CN)C[C@@H]1CCc1ccccc12	29570727	QIQULVBMGCYJCX-IVMMDQJWSA-N	244.382	2.423	0	1	BEAF	
CC(C)C[C@H]1CN=C(N(C)C)N1CC(C)C	61959461	RMMWKKDRVRKHHQ-LBPRGKRZSA-N	225.380	2.290	0	3	BEAF	
Cc1cc2nnn([C@@H]3CCCO3)c2cc1C	5822716	GIGGANWDNCFNAN-LBPRGKRZSA-N	217.272	2.357	0	1	BEAF	
CN[C@@]12CC[C@@H](CO)C[C@@H]1Cc1ccccc12	13826002	AKPWVFNIKACKQW-KYOSRNDESA-N	231.339	2.066	0	1	BEAF	
COc1ccc2[nH]cc([C@@H](C)CNC(C)=O)c2c1	13884805	CKJPQNIMWAHOBV-VIFPVBQESA-N	246.310	2.416	0	1	BEAF	in-vivo
CCCC/C=C/CCOC(=O)[C@H](O)CC	95575183	HOOHHHJKTJAIBB-WSKFYRRCSA-N	214.305	2.437	0	1	BEAF	
CN1CC[C@@H]2C[C@@H]1Cc1ccc(O)cc12	100381337	JANBJBABWKFLQT-MNOVXSKESA-N	203.285	2.126	0	1	BEAF	
CC(=O)O[C@H]1[C@@H]2CC[C@@H]1[C@H](N1CCCC1)CC2	100878208	CZWCEQDXTOFCIV-SYQHCUMBSA-N	237.343	2.203	0	1	BEAF	
CC(C)(C)c1cccc2nc(CCO)[nH]c12	586894399	CRQSCBAQUUNPTD-UHFFFAOYSA-N	218.300	2.395	0	1	BEAF	
C[C@H]1CCO[C@H](c2nc3cccnc3[nH]2)C1	586917132	MHZIBLIQPZEDFH-WPRPVWTQSA-N	217.272	2.446	0	1	BEAF	
CC(C)[C@H](N)c1nc2cc(Cl)ncc2[nH]1	587258851	MGTDJGAKDBNRJL-VIFPVBQESA-N	224.695	2.267	0	1	BEAF	
NC[C@H]1C[C@@H]1c1c(OCCF)ccc(F)c1F	653699280	VBCVONRUQDSTNF-SFYZADRCSA-N	245.244	2.375	0	1	BEAF	
Nc1cc(OCC2CCCCC2)c2nc[nH]c2n1	1772584885	YDCTZRZEEOWQHQ-UHFFFAOYSA-N	246.314	2.499	0	1	BEAF	
CC(C)[C@H](O)CCCCC[C@@H]1C=CC(=O)O1	2356808357	YRYNLBKJVMEPQP-VXGBXAGGSA-N	226.316	2.435	0	1	BEAF	
CCCCN1CCc2nc(=S)[nH]c(O)c2C1	20131624	PFVFVDWQRIMZSF-UHFFFAOYSA-N	239.344	2.003	0	3	BEAF	
O=c1cccc(C=Cc2ccc(O)c(O)c2)o1	13340557	QCRKNGUJNLYFRV-UHFFFAOYSA-N	230.219	2.221	0	1	BEAF	biogenic
CCOc1nsnc1C1=CC[C@@H](C)N(C)C1	26287483	QVWFMJQZDNOHFC-MRVPVSSYSA-N	239.344	2.044	0	1	BEAF	
CNC(=O)/C=C1\CCc2cc(F)cc(F)c21	27328826	CNWLZZLPWAYEJT-VMPITWQZSA-N	223.222	2.040	0	1	BEAF	
COc1ccc2c(c1)CCN1CCC[C@H]21	38251900	OCEINGJGFNLPGA-CYBMUJFWSA-N	203.285	2.388	0	1	BEAF	
CSc1nc([C@@H](O)c2ccccc2)co1	40881286	QURVUJOJHXJZQE-JTQLQIEISA-N	221.281	2.478	0	1	BEAF	
CCCNC(=S)N1CCC(c2ccccc2)=N1	90448736	CBSLNXRAIYNAGT-UHFFFAOYSA-N	247.367	2.381	0	1	BEAF	
Cc1c2c(nc3ccc(O)cc13)OCC2	98085158	NNSHXISYSNGWGZ-UHFFFAOYSA-N	201.225	2.184	0	1	BEAF	
O=C1NC(=O)/C(=C\c2ccccc2)C2=C1CCC2	103298200	FERQJLWEQCMWDD-LCYFTJDESA-N	239.274	2.207	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC1)O2	587408983	SFCLRERXEGKJKU-UHFFFAOYSA-N	217.268	2.465	0	1	BEAF	
CCc1nc2nc(O)nc(O)c2cc1C(C)C	587560427	BNVKFCCMXHBUQN-UHFFFAOYSA-N	233.271	2.122	0	1	BEAF	
C[C@@H](N=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1	957687979	DQGDSRKKMPKCQW-HYDMIIDASA-N	248.238	2.093	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@@]13CC[C@@]2(C)O3	2356648536	GWEJBJSCLWQCIU-YYQHBFALSA-N	248.322	2.452	0	1	BEAF	
CCSC(=O)[C@@]1(C)O[C@H]2CCCC[C@@H]2C1=O	5883056	QLFKSVDJEQAUTM-AUTRQRHGSA-N	242.340	2.183	0	1	BEAF	
Nc1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1	146055747	NNQJDCFCCRCUPD-UHFFFAOYSA-N	237.262	2.172	0	1	BEAF	
C/C=C/c1cc2c(c(=O)o1)C(=O)[C@H](CC)O2	225401949	KDOLXLYJRKWVST-WGAJWPLOSA-N	220.224	2.027	0	1	BEAF	
COc1ccc2nc([C@@](C)(O)C(C)C)[nH]c2c1	586889260	LZNPABIUNKXDGT-ZDUSSCGKSA-N	234.299	2.435	0	1	BEAF	
C[C@H](Cc1nc2cncc(Cl)c2[nH]1)N(C)C	587192723	ZZOKCKQXGSGTAQ-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
Oc1nc(O)c2ccc(C3CCCC3)nc2n1	587562340	XKJWCDVJDCGVPY-UHFFFAOYSA-N	231.255	2.094	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2c(Cl)cncc2[nH]1	587966945	FLQITNXDYUCUKE-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
N[C@H](N=O)c1cccc(C(F)(F)F)c1	957624692	HVHZWIJMYYVFOQ-SSDOTTSWSA-N	204.151	2.429	0	1	BEAF	
Cc1cc(O)c2c(c1Cl)C(C)(C)O[C@H](O)C2	2356323750	NBSARYVOSBQHCS-VIFPVBQESA-N	242.702	2.480	0	1	BEAF	
CCC[C@@H]1C[C@@H](C=COC(C)=O)C=C[C@H]1O	2356374459	WTLRXUDXUDRVAR-JHJVBQTASA-N	224.300	2.417	0	1	BEAF	
CC(C)C(=O)OC[C@@]1(C)[C@H]2CC[C@@]1(C)[C@H](O)C2	2356424617	XSAOBDHHWVZYKS-XCCSTKFXSA-N	240.343	2.373	0	1	BEAF	
COc1ccc(C[C@@H]2OC(=O)C[C@@H]2C)cc1	2356702515	HLWYNGDJDSHCPG-CABZTGNLSA-N	220.268	2.189	0	1	BEAF	
Cc1ccc(C)c(CN2CCCNC2=O)c1	215788	REFDXDITLMZMHO-UHFFFAOYSA-N	218.300	2.219	0	3	BEAF	
Cc1cc(/C=C2\CN3CCC2CC3)on1	6960	WJMKWBQPBBUJHD-YRNVUSSQSA-N	204.273	2.092	0	1	BEAF	investigational
Cc1c(C(=O)O)n2c(C)nnc2c2ccccc12	1650894	DOATVAALOKVEAB-UHFFFAOYSA-N	241.250	2.198	0	1	BEAF	
CC1=C/C(=C2/CCCN3CCC[C@H]23)OC1=O	473102953	MCHMFWKXSGRWCY-KPMWUXBGSA-N	219.284	2.002	0	1	BEAF	
CCC(=O)NCc1ccc2c(OC)cccc2n1	473111583	AISYFPTXAZAJEG-UHFFFAOYSA-N	244.294	2.270	0	1	BEAF	
Cc1ccccc1C[C@H](C)C1=NCCN1	473121834	HDBLYESYOKKSIO-NSHDSACASA-N	202.301	2.175	0	1	BEAF	
COc1cccc2c1C(=O)O[C@H]2CC[C@H](C)O	2356575954	IMCPAQHSMNCJDT-WPRPVWTQSA-N	236.267	2.068	0	1	BEAF	
CCC1(CC)C(=O)N(c2ccc(OC)cc2)C1=O	29134245	YWSGNLPPLKUURH-UHFFFAOYSA-N	247.294	2.375	0	1	BEAF	
COc1cc2c(cn1)[C@H]1[C@@H](CC2)CCN1C	72190051	MMHQNOZJLLYHKX-TVQRCGJNSA-N	218.300	2.029	0	1	BEAF	in-vivo
CCN(CC)CCCN1C=CN(C)/C1=C/N=O	148137654	CEERGFPEUOIOHL-QXMHVHEDSA-N	238.335	2.002	0	1	BEAF	
COC/C=C\c1cc2c(cc1OC)OCO2	238772331	QZYOCLVDEHOOLT-ARJAWSKDSA-N	222.240	2.084	0	1	BEAF	
Nc1nc2ccc(N3CCCC3)cc2o1	299834789	CJCCFJYLNKHXQI-UHFFFAOYSA-N	203.245	2.010	0	1	BEAF	
O[C@H]1CCCn2nc(COc3ccccc3)cc21	299834851	CPOYVEGTJKXCDM-AWEZNQCLSA-N	244.294	2.289	0	1	BEAF	
COCCn1c(-c2cc[nH]n2)nc2ccccc21	621430403	UTZCKXVWBNYITE-UHFFFAOYSA-N	242.282	2.073	0	1	BEAF	
Nc1c(Cl)cc(C=C2NCCN2)cc1Cl	958517287	OEOYJZUHFXEJEI-UHFFFAOYSA-N	244.125	2.067	0	1	BEAF	
CCCCCC[C@H](O)CC=CC(=O)O	2356454470	MWMIRIBJWGECFI-JTQLQIEISA-N	200.278	2.349	0	1	BEAF	
CC1(C)CC2=CC3=C(COC3=O)C[C@](C)(O)[C@H]2C1	5762504	UAGRYLZLTBLSDQ-WFASDCNBSA-N	248.322	2.357	0	1	BEAF	biogenic
C[C@@H](O)c1ccc(OCCCc2c[nH]cn2)cc1	13813061	IGUJHXMMEBMLFS-LLVKDONJSA-N	246.310	2.475	0	1	BEAF	
Cc1ccc(N2CC(=O)SC[C@H](C)C2=O)cc1	27874338	ORJJWXMVPDTPRE-JTQLQIEISA-N	249.335	2.238	0	1	BEAF	
C[C@]12C=CC(=O)N1CCc1c2[nH]c2ccccc12	38284575	BLBAZMODDADPIK-OAHLLOKOSA-N	238.290	2.338	0	1	BEAF	
C[C@H]1CN(C)CC[C@@H]1c1cccc(O)c1	59767607	RBCFJTXWESLVEO-GWCFXTLKSA-N	205.301	2.447	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](O)[C@@]1(C)C2(C)C	2356436259	GGIZQHYBDDDWDX-ZHSDAYTOSA-N	240.343	2.371	0	1	BEAF	
COC(=O)CCCCCCC=CCO	2356631302	YFYDEZMIUOGZLE-UHFFFAOYSA-N	200.278	2.049	0	1	BEAF	
CC1(C)C[C@@H]2C(=O)[C@@H]3C[C@@H]3[C@@](C)(O)CC[C@@H]21	2356668835	CXOPZZWZWLKEBP-SEKJGCFDSA-N	222.328	2.399	0	1	BEAF	
O=C1CCC[C@@]2(c3ccccc3)OCCCN12	3636671	JAYUUVKVDZGYBL-AWEZNQCLSA-N	231.295	2.272	0	1	BEAF	
COc1ccc(OCCCc2c[nH]cn2)cc1	13814524	DEZXFTGWFMDRDA-UHFFFAOYSA-N	232.283	2.430	0	1	BEAF	in-vivo
COc1ccc2[nH]cc3c2c1C[C@@H](N(C)C)C3	29465191	ZHSVGDFOQZTIEK-JTQLQIEISA-N	230.311	2.205	0	1	BEAF	
COc1ccccc1[C@H]1Cc2nccn2C1	40394419	JOZLKCRZSXEYJL-JTQLQIEISA-N	214.268	2.232	0	1	BEAF	
COC(=O)C/C=C1/c2ccccc2[C@@H](O)[C@@H]1C	102814541	WXJPHQOFHTYCSW-VFDHKLJCSA-N	232.279	2.316	0	1	BEAF	
CCCN1Cc2cccc3nnn(c23)C[C@@H]1C	6380311	YYXDPSDTVPZYQQ-JTQLQIEISA-N	230.315	2.045	0	1	BEAF	
COc1c2c(c3c(c1OC)CCN(C)C3)CCC2	33824231	ORCPIRRTMXCXGM-UHFFFAOYSA-N	247.338	2.180	0	1	BEAF	
FC(F)(F)[C@@H]1C[C@H]2SC=C[C@H]2CN1	40614097	GREAODPVGMEGMN-XVMARJQXSA-N	209.236	2.156	0	1	BEAF	
COC(=O)C/C=C1\c2ccccc2[C@H](O)[C@H]1C	66123876	WXJPHQOFHTYCSW-LBIUUJPZSA-N	232.279	2.316	0	1	BEAF	
Cc1ccnc([C@@H]2CCCN2C(=O)C(C)C)n1	72187521	AYYSFSRUWLDRCH-NSHDSACASA-N	233.315	2.105	0	1	BEAF	
C/C=C1\C[C@H]2CNc3ccccc3C(=O)N2C1	169308031	RGXMIGRSOBLYSW-KJQCOJPZSA-N	228.295	2.273	0	1	BEAF	
CC1(C)CC2=C(C(=O)O[C@@]2(C)O)[C@]2(C)C[C@@H]2C1	238762078	BCLYZTYBUNEZFV-MCCGJVOXSA-N	236.311	2.395	0	1	BEAF	
CC(=O)N=c1sc(C(C)(C)C)c(C)n1C	263592330	QNLZMFAQVAKRHZ-UHFFFAOYSA-N	226.345	2.140	0	3	BEAF	
C[C@H](N)Cc1cn(C)c2ccc3c(c12)CCCO3	13527315	HPEOSNKVEAJRAK-JTQLQIEISA-N	244.338	2.393	0	1	BEAF	
CSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1	13742863	SZLFFNOCIWFGMN-UHFFFAOYSA-N	246.335	2.391	0	1	BEAF	
Cn1c(-c2ccc(Cl)c(Cl)c2)n[nH]c1=O	26664199	RAAQUASDKGHGNR-UHFFFAOYSA-N	244.081	2.082	0	1	BEAF	
CNc1cncc(-c2ccc(O)cc2C)n1	61905115	LRGLWRUGLBDJJO-UHFFFAOYSA-N	215.256	2.199	0	1	BEAF	
C=C(OCC)c1sc(S)nc1O	169690058	KILFTUAGTMVLEH-UHFFFAOYSA-N	203.288	2.145	0	1	BEAF	
N[C@@H](N=O)c1cc(Cc2ccccc2)ccn1	957756759	NCMIYJVFRFFWOL-ZDUSSCGKSA-N	227.267	2.396	0	1	BEAF	
CCC[C@@H](C)c1cnc2nc(N)nc(N)c2c1C	5114719	UQMAYNJFHMJQRZ-SSDOTTSWSA-N	245.330	2.401	0	1	BEAF	
COc1cccc2c1-c1c(ccn1C[C@H](C)N)C2	13764851	MHWCFEIPGFGEPP-JTQLQIEISA-N	242.322	2.415	0	1	BEAF	
CC[C@H]1C(=O)C[C@H]2CCN3C(=O)CCC[C@@H]1[C@@H]23	38140540	BSRDYCVTHYSZET-NJBDSQKTSA-N	235.327	2.003	0	1	BEAF	
CN(N)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1	71329033	UZSBWSNIXUXPDF-GJZGRUSLSA-N	242.322	2.267	0	1	BEAF	
CC[C@@H](C)CC(=O)O[C@H]1CCOC[C@@H]1C	84403462	JVRAEWPKJKTBPW-VWYCJHECSA-N	214.305	2.391	0	1	BEAF	
Oc1nccc2nc(COc3ccccc3)cn12	299865892	OGVVRTLAIDSBQJ-UHFFFAOYSA-N	241.250	2.014	0	1	BEAF	
Cc1cc2cccc(N[C@H]3CCNC3)c2nc1O	473135655	QXGZERHYHTXDCF-NSHDSACASA-N	243.310	2.023	0	1	BEAF	
Oc1nncc2[nH]c(-c3ccc(Cl)cc3)nc12	587069394	JPIZHEQMEBEFOI-UHFFFAOYSA-N	246.657	2.379	0	1	BEAF	
CN1C=CN(COCC(C)(C)C)C1=CN=O	1857535844	FYHHSIMJULJXFS-UHFFFAOYSA-N	225.292	2.291	0	1	BEAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@]12OC[C@H](CO)O2	6037737	ZBJCYZPANVLBRK-CYDGBPFRSA-N	228.332	2.183	0	1	BEAF	in-man
C[C@@H](c1ccc2c(c1)CCC(=O)N2)n1ccnc1	13449921	WNWZXVNOFHHNDG-JTQLQIEISA-N	241.294	2.377	0	1	BEAF	
CC1(C)CCC(=O)c2c1ccc1c2[C@H](O)OC1=O	14514285	FSJVVBDJVGKDBM-CYBMUJFWSA-N	246.262	2.102	0	1	BEAF	
O[C@H]1CC[C@H]2CCc3ncccc3[C@@H]2C1	26272695	IBCCJGHDALNDQW-JBLDHEPKSA-N	203.285	2.272	0	1	BEAF	
CCc1nnc(O)n2c([C@@H](C)CC)nc(C)c12	29414284	FKPFFPHUCPOHIJ-ZETCQYMHSA-N	234.303	2.214	0	1	BEAF	
COc1cc(C)ccc1-c1nc2cnncc2[nH]1	34079202	KFXCNTWGMOLJLI-UHFFFAOYSA-N	240.266	2.337	0	1	BEAF	
Cc1ccnc2c1-c1cc(O)ccc1C2=O	238763713	KIEIVILSNWWXDR-UHFFFAOYSA-N	211.220	2.307	0	1	BEAF	
CC(C)(Cl)c1nc2ccc(C(=N)N)cc2[nH]1	587007966	JWPSTBREGJGRJN-UHFFFAOYSA-N	236.706	2.321	0	1	BEAF	
COc1cccc(C)c1-c1nc2cnncc2[nH]1	587785583	DDNRUQCYNHDSEC-UHFFFAOYSA-N	240.266	2.337	0	1	BEAF	
Cc1cc(C2CCCCC2)n(O)c(=O)c1C=O	1857548769	UDHKRSHQAZUQKQ-UHFFFAOYSA-N	235.283	2.254	0	1	BEAF	
Nc1cccc2cc(Br)c(O)nc12	1857747641	ZOVAFCCYNTXJJX-UHFFFAOYSA-N	239.072	2.285	0	1	BEAF	
C[C@@H]1[C@H]2C=CC=C[C@@H](O2)[C@H]1C=C1C=CC(=O)O1	2356665204	YCZBPXQBANGRGF-FTYKPCCVSA-N	230.263	2.129	0	1	BEAF	
CC1(C)C[C@@H]2C(=O)[C@@H]3C[C@@H]3[C@](C)(O)CC[C@H]21	2356668834	CXOPZZWZWLKEBP-AHMQBVQWSA-N	222.328	2.399	0	1	BEAF	
CCC[C@H](O)CC=CC[C@H]1OC(=O)C[C@H]1C	2356721888	RIJOBLHGDPBGDU-GRYCIOLGSA-N	226.316	2.435	0	1	BEAF	
CC(=O)Nc1cccc(Nc2cc(C)nn2C)c1	95566737	CQBZKIXJJDZSHF-UHFFFAOYSA-N	244.298	2.431	0	3	BEAF	
Cc1sc(CO[S@](C)=O)c(C)c1C	15217306	BDJJRCFSZXNBSM-ZDUSSCGKSA-N	218.343	2.483	0	1	BEAF	biogenic,in-vitro
C[C@]12CC[C@H](O)C[C@]1(O)CC=C1CC[C@H]12	27559831	NAWHGWXAZSMUSA-UMSGYPCISA-N	208.301	2.009	0	1	BEAF	
CC1(C)OC(=O)C[C@@]1(O)CCc1ccccc1	39042031	HHLKRPWLNWTGDY-AWEZNQCLSA-N	234.295	2.076	0	1	BEAF	
c1ccc(OCC2=NCCN2)c(CC2CC2)c1	96934307	OTXMFMMMNBKXQC-UHFFFAOYSA-N	230.311	2.020	0	1	BEAF	
CC1=C[C@H]2CC(C)(C)[C@@H]1C[C@H](O)C1=CC(=O)O[C@@H]12	205988080	OPFPNLNBWGYRAV-WSXWTOPLSA-N	248.322	2.211	0	1	BEAF	
Cc1cnc2nc(-c3ccc(CO)cc3)[nH]c2c1	586895479	JBZKVSLNCYBNMC-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
CCn1cnc2c(=O)oc3ccc(F)cc3c21	1857549833	CRSHYNOERIIVNU-UHFFFAOYSA-N	232.214	2.302	0	1	BEAF	
CC[C@@H](C)n1cnc2c(NC3CC3)ncnc21	26943957	VIINWJOPVCUGFD-MRVPVSSYSA-N	231.303	2.372	0	1	BEAF	
COc1c[n+](C)c(C)c2[nH]c3ccccc3c12	29409908	FHZNFBIQNMGRBU-UHFFFAOYSA-O	227.287	2.463	0	1	BEAF	
O=C1N=C(O)/C(=C/c2sccc2Cl)N1	73295538	XUOUWJVQWFLHIC-HYXAFXHYSA-N	228.660	2.422	0	1	BEAF	
COc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1	95579858	YSVOMDFBWJGXEL-MNOVXSKESA-N	230.311	2.103	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]2CC[C@H]1N2C	100805954	ODWJKBSYGHJPOP-YIYPIFLZSA-N	245.322	2.036	0	1	BEAF	
C[C@H](c1ccc(Cl)nc1)[S@@](C)(=O)=NC#N	103171493	FEXDVTRZRUHVJU-KWKYVRJSSA-N	243.719	2.375	0	1	BEAF	
COc1cc(O)c(CC=C(C)C)c(O)c1C=O	222231243	PKROQYBIPGTTND-UHFFFAOYSA-N	236.267	2.428	0	1	BEAF	
c1ccc(-c2cc(NCC3CC3)ncn2)nc1	299834581	JYQJSCQGOKLUNN-UHFFFAOYSA-N	226.283	2.361	0	1	BEAF	
Cc1ccc2c(c1)nc(N(C)C)c1ccnn12	1857645998	ABMNMGOBCVSBES-UHFFFAOYSA-N	226.283	2.257	0	1	BEAF	
CC1=NN(C)C(=O)[C@H](c2c[nH]c3ccccc23)C1	1857747530	RBWFHMLVHGNAJN-NSHDSACASA-N	241.294	2.490	0	1	BEAF	
CC=C[C@@H](O)c1cc2ccccc2c(=O)o1	2356392490	DOFQFVGUGAGBMD-LLVKDONJSA-N	216.236	2.403	0	1	BEAF	
CC(=O)[C@@H]1C[C@@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1O	2356463268	VRCVCMMWHFGTOL-KHAFSYESSA-N	210.317	2.399	0	1	BEAF	
CCC[C@H](O)CC=CC[C@H]1OC(=O)C[C@@H]1C	2356721889	RIJOBLHGDPBGDU-SDDRHHMPSA-N	226.316	2.435	0	1	BEAF	
CCC(=O)n1c(=O)oc2cc(Cl)ccc21	1512929	JZLXPTGRGPWBOJ-UHFFFAOYSA-N	225.631	2.298	0	1	BEAF	
OC1CCC2(CC1)Cc1ccccc1[C@@H]2O	1563093	QBGBOWNMLLAMLX-QRMWWUJWSA-N	218.296	2.197	0	1	BEAF	
c1ccc(CCc2noc(-c3cn[nH]c3)n2)cc1	32500724	FHZUKURDXVWKMA-UHFFFAOYSA-N	240.266	2.245	0	1	BEAF	
COc1ccc([C@H]2Cc3nccn3C2)cc1	40823035	CQPRHMLRHXLMEL-NSHDSACASA-N	214.268	2.232	0	1	BEAF	
Cc1cc(=O)n(C(=O)/C=C/c2cccs2)o1	98085592	GANCBZDMUOGAMD-SNAWJCMRSA-N	235.264	2.165	0	1	BEAF	
COc1ccc2c(c1)C(=C(C)C)C(=O)O2	202230504	WOLQUKSJQUNZOM-UHFFFAOYSA-N	204.225	2.408	0	1	BEAF	
Nc1ncc(-c2ccncc2)c(-c2ccoc2)n1	299835548	XGHJHRRNJGDMCC-UHFFFAOYSA-N	238.250	2.381	0	1	BEAF	
CC(C)(C)C(=O)c1c(O)cc(O)cc1O	1772623353	POCXBTQHFCBTAO-UHFFFAOYSA-N	210.229	2.032	0	1	BEAF	
COc1c(CC(C)=O)c2ccccc2n1C(C)=O	1616571	IGDRTSIELPLOTR-UHFFFAOYSA-N	245.278	2.442	0	1	BEAF	
Cc1cc2nnn([C@H]3CCCO3)c2cc1C	1648751	GIGGANWDNCFNAN-GFCCVEGCSA-N	217.272	2.357	0	1	BEAF	
COc1cccc2c1Cc1ccn(C[C@H](C)N)c1-2	13764840	BFHNETWGFNWKLA-JTQLQIEISA-N	242.322	2.415	0	1	BEAF	
CCC[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	299836192	MVKOXURAHDSOIA-MRVPVSSYSA-N	222.240	2.232	0	1	BEAF	
Clc1ncc2nc(C3CCC3)nc-2[nH]1	586885227	YYPLULVGBLGUDK-UHFFFAOYSA-N	208.652	2.225	0	1	BEAF	
O=C(O)C[C@H]1OCc2c1ccc(Cl)c2O	2356323837	FIBDEOAAVUUOQH-MRVPVSSYSA-N	228.631	2.092	0	1	BEAF	
CC=CC=Cc1cc(O)cc(O)c1C=O	2356581189	OCJOUESZDWTZOX-UHFFFAOYSA-N	204.225	2.500	0	1	BEAF	
C[C@H]1C(=O)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205712781	KNQCXYONIMNELI-UHIISALHSA-N	235.327	2.147	0	3	BEAF	
COc1cc(CO)cc(CC=C(C)C)c1O	14490422	GFQUNFKNQCUGEQ-UHFFFAOYSA-N	222.284	2.402	0	1	BEAF	
Cc1cccc(OC[C@@H](O)[C@H](C)NC(C)C)c1	28767517	OZEUAEOWIJXINK-GXTWGEPZSA-N	237.343	2.121	0	1	BEAF	
CCOc1cccc(-c2ncccc2C(N)=O)c1	32598103	CRMWCMONLIRUQJ-UHFFFAOYSA-N	242.278	2.246	0	1	BEAF	
Cc1cc2[nH]c3c[n+](C)ccc3c2c(C)c1O	40865557	KTULVYAQCPFJND-UHFFFAOYSA-O	227.287	2.468	0	1	BEAF	
Clc1cc2nc([C@H]3CCOC3)[nH]c2cn1	586911738	MEGLOEYOKWMVRX-LURJTMIESA-N	223.663	2.115	0	1	BEAF	
C[C@@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587531303	XZAFTIVKTKZDLM-YMTOWFKASA-N	246.306	2.280	0	1	BEAF	
CCCCc1cc2c(O)nc(O)nc2nc1C	587560786	GCPPMSDDSAGKQS-UHFFFAOYSA-N	233.271	2.087	0	1	BEAF	
O=C(O)CCc1ccc(NCc2ncc[nH]2)cc1	14979023	GMKFPRLJWJWRBU-UHFFFAOYSA-N	245.282	2.039	0	1	BEAF	
CC[n+]1cccc2c1CC[C@H]1CC[C@@H](O)C[C@@H]21	26270697	YJWXSCWKVFHACU-YRGRVCCFSA-N	232.347	2.185	0	1	BEAF	
Clc1cncc2nc([C@@H]3CCOC3)[nH]c12	586912989	YUSNXFOFJKQRLI-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(N)=O	587631556	OORLIAAIENLFTK-UHFFFAOYSA-N	226.638	2.368	0	1	BEAF	
Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1	1911579761	MZCXDLPGCAZQJL-ATZCPNFKSA-N	238.718	2.254	0	1	BEAF	
COc1cc(C=C[C@H]2CCCN2)ccc1O	2356667851	SINQQIYBRFZEIU-LLVKDONJSA-N	219.284	2.166	0	1	BEAF	
C[C@@H]1[C@H](O)C=C2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@]21C	2356721861	QRVSAVYBBHXMDC-HIEKWVOZSA-N	236.355	2.357	0	1	BEAF	
COc1ccc2ccccc2c1C1=NCCN1	13806102	FDYRLMVRTVRXTB-UHFFFAOYSA-N	226.279	2.198	0	1	BEAF	
O=C(O)c1c(O)cccc1CCCCCCO	71281801	ZEHVGUHAKRDUGU-UHFFFAOYSA-N	238.283	2.186	0	1	BEAF	
COC(=O)C1(SC)[C@H]2CC[C@H]3[C@@H]2CC[C@@H]31	102942057	ORNIXINUVFVRML-XKNYDFJKSA-N	226.341	2.327	0	1	BEAF	
C[C@@]12C=C[C@](C)(O1)[C@H]1CCCC[C@H]2C1=O	103174905	NKVVKLFUVVYMEY-UKJIMTQDSA-N	206.285	2.479	0	1	BEAF	
CN1c2ccccc2C(=O)N2CCCCC[C@@H]21	103201990	SYOHGTXKZYCMQI-CYBMUJFWSA-N	230.311	2.479	0	1	BEAF	
COC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1	169335581	TYDCDGKUTIHJTB-RQJABVFESA-N	245.322	2.084	0	1	BEAF	
NC(=S)N1N=C2CCCC[C@H]2[C@H]1c1ccco1	169722513	VWBIQNFSFHCRAW-KCJUWKMLSA-N	249.339	2.426	0	1	BEAF	
COCC=Cc1cc(OC)c2c(c1)OCO2	2356451480	HKTADEFLXWAPTA-UHFFFAOYSA-N	222.240	2.084	0	1	BEAF	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CCC2(O)O)C1(C)C	2356732045	TUWWTQRJWLLWJE-ZIQFBCGOSA-N	224.344	2.396	0	1	BEAF	
CC(=O)O[C@H]1CCCC[C@H]1N1CCCCC1	1720338	VNDGSLDSEDHJLE-OLZOCXBDSA-N	225.332	2.347	0	1	BEAF	
S=C(NC1Cc2ccccc2C1)N1CCCC1	4079496	UCICBFXDYSWOLJ-UHFFFAOYSA-N	246.379	2.124	0	1	BEAF	
Cc1cc(-c2ccccc2)nnc1NCCCN	27626538	VIUDAFUCYIXLKN-UHFFFAOYSA-N	242.326	2.213	0	1	BEAF	
Cc1cc([C@@]2(C)COC(N)=N2)ccc1Cl	169698859	KVHSPHVJKLUCGO-LLVKDONJSA-N	224.691	2.209	0	1	BEAF	
CCC[C@@H]1C[C@H](O)c2ccc(O)cc2O1	299834308	LEJSWGDPLZQSNK-KOLCDFICSA-N	208.257	2.377	0	1	BEAF	
COc1cccc2nc([C@@H]3O[C@H]3C)[nH]c12	586917008	JWMBFMLTCMMMSP-QUBYGPBYSA-N	204.229	2.031	0	1	BEAF	
OC[C@H]1CCc2c(nc3cccc4c3c2CC4)C1	587216227	WRIQUGYGWSVUDZ-JTQLQIEISA-N	239.318	2.431	0	1	BEAF	
C[C@@H](/C=C\Oc1ccc(/C=C/CO)cc1)CO	1772609675	ZSDFKIJFWSHGLE-OCSOBQRZSA-N	234.295	2.213	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)[C@H]3C(CO)=C[C@@H](O)[C@H]2[C@H]31	2356798978	TVJLODKDGZDLNA-UMBPPFEGSA-N	236.355	2.214	0	1	BEAF	
CCOC(=O)/C=C/CC(C)(C)COC(C)=O	1638764	NUYQETDDWDLSRQ-VOTSOKGWSA-N	228.288	2.085	0	1	BEAF	
Cc1nn(C)c(N)c1C(=O)c1ccc(Cl)cc1	29207426	AFFCGLWCZFOFHR-UHFFFAOYSA-N	249.701	2.195	0	1	BEAF	
CCOC(=O)n1ccn(CC)c1=S	40897021	LFATYVGOCRFYMS-UHFFFAOYSA-N	200.263	2.044	0	1	BEAF	
Fc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1	49016466	BFLHFQJXLDEGFG-UHFFFAOYSA-N	241.229	2.068	0	1	BEAF	
CN(C)CCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2N	64437073	JVQRTKGMFSEFHY-HKGGGCDWSA-N	236.403	2.482	0	1	BEAF	
Cc1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1	72179506	SQXMPQMUYIPXNQ-MWLCHTKSSA-N	204.273	2.281	0	1	BEAF	
NNC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)O2	101511365	PXTHXUISHXKPIL-XOEAPDPESA-N	244.338	2.282	0	1	BEAF	
c1c2c(cc3c1OCO3)[C@H]1CCCN1CC2	169309101	JIMJBWVPDMZLDI-LLVKDONJSA-N	217.268	2.108	0	1	BEAF	
CC[C@H](C)n1cc(C(=O)C(F)F)cn1	473113709	KIPNKBSUTXPLGR-LURJTMIESA-N	202.204	2.302	0	1	BEAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Cl)cc2[nH]1	587234261	DJEYSOJYDSWISH-YUMQZZPRSA-N	249.701	2.066	0	1	BEAF	
Nc1ccc(/C=C/c2nc3cnncc3[nH]2)cc1	587252210	SXFDZLWNBSNSSA-ZZXKWVIFSA-N	237.266	2.106	0	1	BEAF	
CC[C@H](C)c1ccc2nc([C@@H](N)CO)[nH]c2c1	1857587688	SPDBJNQAYWPQFW-WPRPVWTQSA-N	233.315	2.069	0	1	BEAF	
CC=C1[C@H]2CC(C)=C[C@@]1(N)c1ccc(O)nc1C2	2356637662	APLHEOBEIBHCHW-BONVTDFDSA-N	242.322	2.410	0	1	BEAF	
CCc1c(C(=O)[C@@H](C)O)c2n3c1CCC[C@@H]3CC2	139768928	ZTLNQZWAVXTVID-NXEZZACHSA-N	247.338	2.438	0	3	BEAF	
C[C@H]1Cc2n[nH]c(O)c2[C@H](C2CCCC2)O1	169342013	PZQSFAHPZSXQCS-CPCISQLKSA-N	222.288	2.308	0	3	BEAF	
C(=C1\CN2CCC1CC2)\c1cccnc1	6870	WQVOCWHVRYZKFN-MDWZMJQESA-N	200.285	2.191	0	1	BEAF	
Cc1nc2c(c(=O)[nH]1)-c1cc(Cl)ccc1CC2	13832472	HYYWEADLXVTLIU-UHFFFAOYSA-N	246.697	2.497	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]2CC[C@@H]1N2C	26493480	ODWJKBSYGHJPOP-RFGFWPKPSA-N	245.322	2.036	0	1	BEAF	
C[C@@H](c1cc2ncccc2s1)N(O)C(N)=O	29222829	FZKQNXKIBNCEHA-LURJTMIESA-N	237.284	2.127	0	1	BEAF	
COC(=O)c1c(N)oc2c(C)c(C)c(O)cc12	64513366	XMCUHMYCZDZTCJ-UHFFFAOYSA-N	235.239	2.124	0	1	BEAF	
Cc1ccc(-c2nc3cnnc(O)c3[nH]2)c(F)c1	587146550	PRWHDUZLXAGHIL-UHFFFAOYSA-N	244.229	2.173	0	1	BEAF	
Cc1c(F)ccc2c1C1(CCC(O)CC1)NCC2	962142060	FDVACEAVWUSSHI-UHFFFAOYSA-N	249.329	2.410	0	1	BEAF	
CC1(C)[C@H]2CC=C(CN3CCC[C@@H](O)C3)[C@@H]1C2	219789	ITOPKVZOJUNWDP-MJBXVCDLSA-N	235.371	2.436	0	1	BEAF	
NC1=NCC[C@@]1(c1ccccc1)c1ccccn1	1622320	BUXCXIMTSPEAGF-OAHLLOKOSA-N	237.306	2.129	0	1	BEAF	
Cn1c2c(c3ccccc31)CCN1C(=O)CC[C@@H]21	1630522	MKKDUNSRDKAXAQ-ZDUSSCGKSA-N	240.306	2.398	0	1	BEAF	
Cc1cc(C)c2c(=O)[nH]c(-c3ccco3)nc2n1	40916573	MACHSMDOCKSMSK-UHFFFAOYSA-N	241.250	2.195	0	1	BEAF	
Cc1ccc2c(n1)C[C@@H](C(=O)CCO)CC[C@H]2C	200021155	CIPXPFHZHAHVKR-PWSUYJOCSA-N	247.338	2.398	0	1	BEAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cccc(Cl)c2[nH]1	587234407	FKJDICQYTADHNN-RQJHMYQMSA-N	249.701	2.066	0	1	BEAF	
CC(C)[C@H](N)c1nc2c(Cl)ccnc2[nH]1	587259718	ZJDGDRVQZNPGCD-ZETCQYMHSA-N	224.695	2.267	0	1	BEAF	
CCCCc1c(C(=O)O)c2ccccn2c1CN	1772619301	MYQNKOBLOIVAPG-UHFFFAOYSA-N	246.310	2.439	0	1	BEAF	
O=c1c(-c2cccc(O)c2)cnc2ccccn12	1772651565	LELWZPJOAQKSJQ-UHFFFAOYSA-N	238.246	2.067	0	1	BEAF	
Clc1ncccc1OC[C@@H]1CC[C@H]2C[C@H]2N1	1911578511	IFYFRODHBMTEHL-LPEHRKFASA-N	238.718	2.254	0	1	BEAF	
CC(=O)OCC=C(C)CC=CC(C)(C)O	2356664726	GPNYMDBKVQUQRW-UHFFFAOYSA-N	212.289	2.213	0	1	BEAF	
Cc1nc2nncn2c(NCCC(C)C)c1C	6743061	UKPGFHVNJFXPEI-UHFFFAOYSA-N	233.319	2.199	0	1	BEAF	
CC[C@@H](C)C(=O)[C@@H]1CO[C@]2(C)OC[C@H]1[C@H]2C	221163222	LYIHRLYQELBUKR-HMUNZLOLSA-N	226.316	2.247	0	1	BEAF	
FC(F)(c1ccccn1)c1nc2cnccc2[nH]1	587089359	BPEZCKCDQWHBGC-UHFFFAOYSA-N	246.220	2.493	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](CO)C[C@H](C)CC	2356324825	UIQVERVYMJRCAG-DGCLKSJQSA-N	239.359	2.422	0	1	BEAF	
CCCC[C@@H](O)c1ccc(C(=O)[C@H](C)O)o1	2356797486	NZGDRZXMYZMHPM-DTWKUNHWSA-N	226.272	2.067	0	1	BEAF	
O=C1/C(=C/c2ccncc2)N=C2CCCCCN12	6962378	UJAVTMVZIUHYJF-BENRWUELSA-N	241.294	2.237	0	3	BEAF	
CCN1c2ncccc2NC(=O)c2cccnc21	5842172	XWNWRXNJXBUCDH-UHFFFAOYSA-N	240.266	2.200	0	1	BEAF	
CC(C)=CC[C@]12O[C@H]1[C@H](O)c1ccccc1C2=O	13374874	XOJSFUHFZHGNKT-VHDGCEQUSA-N	244.290	2.410	0	1	BEAF	biogenic
C[C@]1(CCC(=O)O)CCc2cc(O)ccc2O1	38868609	XMLWHJAXTYKFDH-CYBMUJFWSA-N	236.267	2.341	0	1	BEAF	
CCNCCC(=O)Nc1nsc2ccccc12	40404004	MRGIKLSZDRDFBH-UHFFFAOYSA-N	249.339	2.234	0	1	BEAF	
Cc1cc2nc(C[C@H](C)O)[nH]c2cc1Cl	586891694	OTMNYOSSLURYAS-ZETCQYMHSA-N	224.691	2.448	0	1	BEAF	
CC(C)[C@@](C)(O)c1nc2ccc(C(=O)O)cc2[nH]1	586893428	ZAUYFTKQMFXDKC-CYBMUJFWSA-N	248.282	2.125	0	1	BEAF	
C[C@@H]1CCC(=O)c2cc(C(=O)O)cc(O)c21	2356819029	DYJUFZBKFKDQDT-ZCFIWIBFSA-N	220.224	2.170	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2	13492198	HTSFGBRWMBRBLU-GFCCVEGCSA-N	234.299	2.083	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CCC=C(CO)CO	14690751	BPKXTDIRERUUAY-BSMMKNRVSA-N	236.355	2.360	0	1	BEAF	
CC(C)COc1cccc(NCCN(C)C)n1	28225627	DCQYQNYKHFIXOV-UHFFFAOYSA-N	237.347	2.090	0	1	BEAF	
CCOC(=O)CC(=O)c1cc2ccccc2cn1	84669727	SXPHAJSZUCTHOO-UHFFFAOYSA-N	243.262	2.371	0	1	BEAF	
Cc1oc2ncnc(SCC(=O)O)c2c1C	113838997	GVSJMIJIAQKDRO-UHFFFAOYSA-N	238.268	2.016	0	1	BEAF	
O=C(NCCCCc1ccccc1)n1cccn1	299834979	UJHDXVGWUYNVSD-UHFFFAOYSA-N	243.310	2.464	0	1	BEAF	
CCC(=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403153	KGZZUHCKPUNGPQ-CQSZACIVSA-N	247.294	2.280	0	1	BEAF	
CCOCCOCc1nc2cccc(F)c2[nH]1	587779028	TYZFPLZKEONLKD-UHFFFAOYSA-N	238.262	2.255	0	1	BEAF	
C=CC=C[C@H](C=CC=CC)[C@H]1C[C@@H](O)C(=O)O1	2356718107	LLMRQGJRAFQAGU-JHJVBQTASA-N	234.295	2.154	0	1	BEAF	
O[C@H](Cc1ccccc1)Cn1cc[nH]c1=S	26495776	VKZBVGIWEVXVDB-LLVKDONJSA-N	234.324	2.149	0	1	BEAF	
CC[n+]1cccc2c1CC[C@@H]1CC[C@@H](O)C[C@H]21	40677019	YJWXSCWKVFHACU-SCRDCRAPSA-N	232.347	2.185	0	1	BEAF	
CC[C@H](N)[P@@](=O)(O)Oc1ccc(C)cc1	49087915	JRDPXKDXTPUQOY-SNVBAGLBSA-N	229.216	2.254	0	1	BEAF	
CC(=O)C[C@H]1CC(c2ccc(O)c(F)c2)=NO1	144995865	LDIXQWIEGSUIMD-VIFPVBQESA-N	237.230	2.003	0	1	BEAF	
COc1cc2nc([C@@H](N)[C@@H](C)F)[nH]c2cc1F	587126386	XJXDSPQKGPIAHC-FWOIEVBISA-N	241.241	2.068	0	1	BEAF	
CC1(C)C[C@H](O)c2c(c3ccccc3[nH]c2=O)O1	5114522	BXUPYASXBYZICX-JTQLQIEISA-N	245.278	2.123	0	1	BEAF	biogenic
CCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O	26021630	GGMWYGMPRZBVBW-SBMLRHLQSA-N	239.315	2.307	0	1	BEAF	
Cc1cccc(NN2C=N[C@@H](C)[C@@H]2C)c1	29328035	SEYHZXPDDSNQTF-QWRGUYRKSA-N	203.289	2.443	0	1	BEAF	
CCN1CCO[C@@H]2c3cccc(OC)c3CC[C@H]21	29339380	VQCJVJCKWYCENI-UKRRQHHQSA-N	247.338	2.403	0	1	BEAF	
Cc1cc(=O)oc2c(C=O)c(O)c(Cl)cc12	221059677	VDIGSCFIMKFABG-UHFFFAOYSA-N	238.626	2.273	0	1	BEAF	
C[C@@H](F)[C@H](N)c1nc2ccc(F)cc2[nH]1	587124855	PLMPZPHJULREOM-ANLVUFKYSA-N	211.215	2.060	0	1	BEAF	
CO[C@@H]1CCN2C1=NCC[C@]21CCC(C)(C)C1	2356675080	HAFKZVUKGWPUNX-RISCZKNCSA-N	236.359	2.458	0	1	BEAF	
CC[C@@H](C)C(=O)[C@H](C)c1cc(O)c(C)c(=O)o1	13373408	VVRGKRUUYORUTO-VXNVDRBHSA-N	238.283	2.373	0	1	BEAF	biogenic
Cc1ccn2c(CSC[C@H](C)O)cnc2c1	26729432	GGMUAKYHHREGIY-JTQLQIEISA-N	236.340	2.257	0	1	BEAF	
CC(=O)O[C@H]1C[C@H]2C[C@H]1N(Cc1ccccc1)C2	101431339	XFDLNDUXOKYOCU-KFWWJZLASA-N	245.322	2.213	0	1	BEAF	
Fc1ccc(OCc2nc3ncc[nH]c-3n2)cc1	587167974	BRPYUEWGWASWBL-UHFFFAOYSA-N	244.229	2.023	0	1	BEAF	
C[C@H]1CC(=O)N2CCC[C@@H]3C(=O)CC(=C3CC2)C1	2356435160	TYOYRTKTBOXLDO-MFKMUULPSA-N	247.338	2.314	0	1	BEAF	
c1ccc2cc([C@]34CNC[C@H](CO3)O4)ccc2c1	4217029	CQBDDBLIDNKCRV-HUUCEWRRSA-N	241.290	2.011	0	1	BEAF	in-man
CC(C)CCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O	13461865	GDTDLFVRRJOGFD-DCAQKATOSA-N	214.305	2.125	0	1	BEAF	biogenic
CC[n+]1cccc2c1CC[C@H]1CC[C@H](O)C[C@H]21	26270692	YJWXSCWKVFHACU-DYEKYZERSA-N	232.347	2.185	0	1	BEAF	
Oc1c(-c2ccccn2)sc2cccc[n+]12	29407450	DGCJYRRZQPVCTI-UHFFFAOYSA-O	229.284	2.254	0	1	BEAF	
CC[C@@]1(C)CC(=O)N(Nc2ccccc2)C1=O	40379113	KVSJSGQQZAWIOJ-ZDUSSCGKSA-N	232.283	2.189	0	1	BEAF	
Oc1nccc2nc(C3=CCCC3)[nH]c12	586883139	HNMVUXBVJZNFGC-UHFFFAOYSA-N	201.229	2.231	0	1	BEAF	
FC1(c2nc3ncc[nH]c-3n2)CCCCC1	587133104	XIHJHEGISOEYIW-UHFFFAOYSA-N	220.251	2.433	0	1	BEAF	
Cc1[nH]c2c(C(=O)O)cccc2c1-n1ccnc1	587637652	FNYLSCRTSLAQOJ-UHFFFAOYSA-N	241.250	2.360	0	1	BEAF	
CC1=C2[C@H](CC1)[C@](C)(O)C[C@H]1[C@@H](C)C(=O)O[C@@H]21	2356434315	MEGXIWDJXDYORB-HRZPTBERSA-N	236.311	2.045	0	1	BEAF	
COC(=O)c1ccc2c(c1)[C@H](O)CC(C)(C)O2	2356865774	WMJRYJMIXNSYGW-SNVBAGLBSA-N	236.267	2.068	0	1	BEAF	
CCc1c(O)n2c(nc1=O)sc1ccccc12	8680953	GIYZNZJPDWQHGJ-UHFFFAOYSA-N	246.291	2.177	0	3	BEAF	
Nc1c(C(=O)c2ccccc2)nnc2ccccc12	13219358	LXBJYSXWAMBHKG-UHFFFAOYSA-N	249.273	2.443	0	1	BEAF	
CCCNCC(=O)Nc1nsc2ccccc12	40916735	JXJQVWSYZNMGNW-UHFFFAOYSA-N	249.339	2.234	0	1	BEAF	
Fc1ccc(S)cc1-c1nc2cncnc2[nH]1	587143148	XZJPTYAWOHWBHV-UHFFFAOYSA-N	246.270	2.448	0	1	BEAF	
Cc1ccc(C(=O)/C=C/C(=O)O)c(C)c1F	139117	HDLUWEDKEGTQTA-AATRIKPKSA-N	222.215	2.266	0	1	BEAF	
c1cc(-c2nc3c4c(ncc3[nH]2)CCC4)no1	100773962	KBTQIFIXVBKFBF-UHFFFAOYSA-N	226.239	2.102	0	1	BEAF	
O=[S@@]1c2ccccc2SN1C1CC1	6583350	PAGJYUKMTFEAPK-ZDUSSCGKSA-N	211.311	2.194	0	1	BEAF	
NC1=N[C@H](c2ccco2)Nc2c(F)ccc(F)c21	13493545	CEFKRUHXJVFJLI-GFCCVEGCSA-N	249.220	2.387	0	1	BEAF	
CC1(C)CC2=C(C(=O)O[C@]2(C)O)[C@]2(C)C[C@@H]2C1	14615497	BCLYZTYBUNEZFV-PCTYZZJISA-N	236.311	2.395	0	1	BEAF	
O=C(c1ccc([C@@H]2CCCN2)s1)N1CC=CC1	23431634	WJJKPXRSONJDHE-JTQLQIEISA-N	248.351	2.185	0	1	BEAF	
O=C1N[C@H]2CCCc3ccc(F)cc3[C@H]2O1	26641634	UEVVPMBWDXIMEE-WDEREUQCSA-N	221.231	2.312	0	1	BEAF	
COc1ccc2c(c1)CCC[C@@H]1NC(=O)O[C@@H]21	26645273	DYBXVWJDMGUFSO-RYUDHWBXSA-N	233.267	2.181	0	1	BEAF	
c1ccc(-c2ccc(C3=NCCN3)cn2)cc1	35033808	LBNBZBDFWZOJRY-UHFFFAOYSA-N	223.279	2.098	0	1	BEAF	
COC(=O)C=CC[C@H](O)C=Cc1ccccc1	2356401966	VUILPHNRZJUSCY-ZDUSSCGKSA-N	232.279	2.180	0	1	BEAF	
CC=CC=CC=C1C=C(CCC(=O)O)C(=O)OC1	2356695270	ACFXHMLFZGREFW-UHFFFAOYSA-N	248.278	2.393	0	1	BEAF	
O=C1CCc2cc(/C=C/n3ccnc3)ccc2N1	595907	PERHUGCCUROAON-FNORWQNLSA-N	239.278	2.396	0	1	BEAF	
CCN(CC)c1ncnc2c1ncn2CC1CC1	26965067	FCCSUUQNUDOXKN-UHFFFAOYSA-N	245.330	2.083	0	1	BEAF	
Cn1nnc(O)c1Cc1ccc2ccccc2c1	27723098	WNPLQJHPFMJTOR-UHFFFAOYSA-N	239.278	2.265	0	1	BEAF	
CO[C@H]1C=C(C(=O)O)[C@@H](OC)c2ccccc21	28397219	LURNRHSEXPOZFS-RYUDHWBXSA-N	234.251	2.086	0	1	BEAF	
Cc1nnc([C@@]2(O)C[C@H](C)CC(C)(C)C2)[nH]1	103193164	BDWMGBLEVUMDJQ-PRHODGIISA-N	223.320	2.147	0	1	BEAF	
Clc1cccc2ccn(CC3=NCCN3)c12	653842751	GQANPHBBGYLELL-UHFFFAOYSA-N	233.702	2.296	0	1	BEAF	
CCCCOCN1C=CN(C)C1=CN=O	1857578872	HXNYDAPJYULVFH-UHFFFAOYSA-N	211.265	2.045	0	1	BEAF	
NC1=CC=C[CH]N1CC(=O)c1ccc(Cl)cc1	2356831714	YWEJMQVQEPHXGF-UHFFFAOYSA-N	247.705	2.356	0	1	BEAF	
Cc1nc2[nH]c(=O)ccc2cc1-c1ccncc1	18358	PDHWQFFIZMPFSJ-UHFFFAOYSA-N	237.262	2.294	0	1	BEAF	
CN1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)nc1)C2	13519393	SJSLUZRHHRXBGF-HBNTYKKESA-N	206.264	2.171	0	1	BEAF	
O=C1c2ccc(O)cc2C[C@H]1Cc1ccncc1	13736305	QBNIMNDGESXBEA-GFCCVEGCSA-N	239.274	2.385	0	1	BEAF	
CSCC(=O)N(C)C(=O)/C=C\c1ccccc1	38436985	DUAHAAQSQOKADM-HJWRWDBZSA-N	249.335	2.048	0	1	BEAF	
CC[C@@H]1OC(=O)c2c1cc(OC)c(OC)c2O	40423147	XQERYNXDLZZXIC-ZETCQYMHSA-N	238.239	2.031	0	1	BEAF	
CCC(C)(C)[C@H]1CCc2nc(N)nc(N)c2C1	45187614	HYTLJJPISCCVOL-QMMMGPOBSA-N	234.347	2.182	0	1	BEAF	
CCN(C)C(=O)Oc1cccc2c1CCN2	95566168	JGYGNGWUGXHVPO-UHFFFAOYSA-N	220.272	2.105	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@H]1N2	100645077	JEZUFWYDKGYUCS-AAVRWANBSA-N	245.322	2.084	0	1	BEAF	
CCCCC(=O)OCCOC(=O)CCCC	103273081	PVCYPHXUHJFRNZ-UHFFFAOYSA-N	230.304	2.453	0	1	BEAF	
C1CC[C@@H]2[C@H](C1)CCC[C@H]2NC1=NCCO1	105517182	ARGKDOYQHZOQEK-IJLUTSLNSA-N	222.332	2.321	0	1	BEAF	
CNCC12C3[C@@H]4CC[C@H]1[C@@H]4[C@@H]1[C@@H]2CC[C@@H]31	169347937	XDOGHGRAZIXIAD-UMODPGBOSA-N	203.329	2.134	0	1	BEAF	
CC[C@@H](C)n1cc(C(=O)C(F)F)cn1	473113710	KIPNKBSUTXPLGR-ZCFIWIBFSA-N	202.204	2.302	0	1	BEAF	
N[C@@H](N=O)c1ccc(Br)s1	958032126	UOCCUAZCFZHXOX-YFKPBYRVSA-N	221.079	2.234	0	1	BEAF	
CCOC1CC([C@@H]2NCCc3c(C)ccnc32)C1	963073558	VMMFVJAGSCYDRF-YIZWMMSDSA-N	246.354	2.392	0	1	BEAF	
NC(=S)Nc1cc(-c2ccccc2)ccn1	1857746543	MYRUQAWHXQGXFU-UHFFFAOYSA-N	229.308	2.404	0	1	BEAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1CC[C@@H]2C[N@@]12	2356388215	WTVWMMVBYKZTNM-QPKOPYBWSA-N	215.296	2.449	0	1	BEAF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H]3C(CO)=C[C@H](O)[C@H]2[C@@H]13	2356798977	TVJLODKDGZDLNA-LZXPERKUSA-N	236.355	2.214	0	1	BEAF	
c1ccc(CO[C@H]2CN3CCC2CC3)cc1	5024077	SDWIJLISTLYGIT-AWEZNQCLSA-N	217.312	2.297	0	1	BEAF	
O=C1Nc2ccc(Cl)cc2[C@@]12OCCS2	25965441	WLGQOYSRXRIQBG-JTQLQIEISA-N	241.699	2.208	0	1	BEAF	in-vitro
CC(C)CCOc1ccc(CC(N)=O)cc1	27657753	VUGNKJWGAHEGGO-UHFFFAOYSA-N	221.300	2.139	0	1	BEAF	
CCN1CC(=O)N(c2cc(C)ccc2C)C1=S	27751556	POFQOUVDEVIYTO-UHFFFAOYSA-N	248.351	2.257	0	1	BEAF	
CCCCCC[C@H](C(=O)OC)[C@H](C)C(=O)O	28566754	KFEGUFJZDHBZPK-UWVGGRQHSA-N	230.304	2.467	0	1	BEAF	
Cc1[nH]nc2c1c(=O)[nH]c1cccc(Cl)c12	28956983	MGFBGRNHDKBQQL-UHFFFAOYSA-N	233.658	2.366	0	1	BEAF	
CCN(CC)CCC[C@@H](C)NC1=CC=NCC1	40863545	MKGFIPSYIAQVRR-CYBMUJFWSA-N	237.391	2.445	0	1	BEAF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H]1CN2Cc1ccccc1	100647389	CEYKSYHOKKXLMF-ILXRZTDVSA-N	245.322	2.213	0	1	BEAF	
Cc1ccc(C)n1-c1cnccc1C(=O)O	219894037	UZGWFVPOKVBFTN-UHFFFAOYSA-N	216.240	2.187	0	1	BEAF	
COc1ccc(CNC(=S)OC(C)C)cc1	225038326	QNAQPYMHTZPXNT-UHFFFAOYSA-N	239.340	2.495	0	1	BEAF	
CN1CCC[C@@H]2Cc3cc4c(cc3[C@@H]21)OCO4	299823029	COEIHSXPAHBTHA-YMTOWFKASA-N	231.295	2.354	0	1	BEAF	
N[C@H]1CCc2c(cccc2-c2ccco2)CC1=O	473085530	XLEZAPALIGADBP-ZDUSSCGKSA-N	241.290	2.332	0	1	BEAF	
CNC(=O)c1cccc(-c2ccc(C(=O)O)o2)c1	1911575118	QUYMPWHRESGWHM-UHFFFAOYSA-N	245.234	2.004	0	1	BEAF	
Clc1ncccc1OC[C@@H]1CC[C@H]2C[C@H]2N1	1911579072	IFYFRODHBMTEHL-LPEHRKFASA-N	238.718	2.254	0	1	BEAF	
c1cc(-c2ccc3c(c2)CCO3)n2cnnc2c1	61895377	ZPNNYLBXXNGUIM-UHFFFAOYSA-N	237.262	2.331	0	3	BEAF	
Cn1cc(CCN)c2c3c(ccc21)OCCC3	5161581	CCGPJPFGXFZHAJ-UHFFFAOYSA-N	230.311	2.005	0	1	BEAF	
CCOC(=O)c1n[nH]c2c1COc1ccccc1-2	6723762	HMJNVBLVZMDQCE-UHFFFAOYSA-N	244.250	2.146	0	1	BEAF	
CC1=C(CCCCC[C@H](C)O)COC1=O	14454614	SPMSMOKNNWFXOX-VIFPVBQESA-N	212.289	2.191	0	1	BEAF	
O=C1CC[C@@H](n2cc(-c3ccccc3)nn2)C1	66252166	KGKWCGYBROPHIH-LLVKDONJSA-N	227.267	2.239	0	1	BEAF	
C1=C(c2ccncc2)[C@H]2CC[C@H](CC1)N2	100038279	ZKSVYJMUQUGQPL-WCQYABFASA-N	200.285	2.379	0	1	BEAF	
N[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	147166180	DOOAEYGCSVCQDK-HZMBPMFUSA-N	241.338	2.188	0	1	BEAF	
CCCCCc1nc2nc(O)nc(O)c2cc1C	587561055	KOGADMUVMCHWHF-UHFFFAOYSA-N	247.298	2.477	0	1	BEAF	
Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)o1	587561793	VZQRKAAVXNRTCR-UHFFFAOYSA-N	243.222	2.004	0	1	BEAF	
CCOCCOc1ccc2ccc(=N)[nH]c2c1	1857617188	SHNCKVFTKGUDER-UHFFFAOYSA-N	232.283	2.063	0	1	BEAF	
Cc1cc(CN2C=CC=CC2=CN=O)on1	1857617323	ZOHVCZONXFYFJG-UHFFFAOYSA-N	217.228	2.476	0	1	BEAF	
O=C1c2cnccc2CN1Cc1ccccc1	4961001	RLFSIGAAAGHUTR-UHFFFAOYSA-N	224.263	2.238	0	3	BEAF	
CCOC(=O)N[C@H]1C[C@@H]2CC[C@@]1(OC)C=C2C	1613237	YFKPGKXAIMOLCG-GMXVVIOVSA-N	239.315	2.246	0	1	BEAF	
Cc1nn2c(C)nnc2cc1Cc1ccccc1	26273893	DTYBFJDZAGKIHL-UHFFFAOYSA-N	238.294	2.332	0	1	BEAF	
CCCC(=O)Nc1c(O)c2ccccc2oc1=O	29125867	YODIEQFQUOLZMK-UHFFFAOYSA-N	247.250	2.237	0	1	BEAF	
COc1cc([C@@H](O)c2ccccc2)ccc1O	38313470	FOCQSEWISNKCNZ-AWEZNQCLSA-N	230.263	2.483	0	1	BEAF	
CC[C@@H]1[C@@H]2Cn3c(nc4ccccc43)[C@@H]1N(C)O2	101836785	QEUYHXLQEGISHX-JIMOISOXSA-N	243.310	2.363	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)C[C@]1(C)C2(C)C	238742067	PNMNBRKTNJSELE-OXIWPEFWSA-N	240.343	2.371	0	1	BEAF	
C[C@@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587531301	XZAFTIVKTKZDLM-OTYXRUKQSA-N	246.306	2.280	0	1	BEAF	
CC1=CC(=O)C2=C(C)C=C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	6780106	ZCQUVYYTTJUIOH-DJBIQUGXSA-N	244.290	2.196	0	1	BEAF	biogenic
Nc1nc2ncncc2cc1-c1ccccc1	27308508	KJBXWUQUAMUSNM-UHFFFAOYSA-N	222.251	2.274	0	1	BEAF	
CN1C=CN(COCC(C)(C)C)/C1=C/N=O	136840655	FYHHSIMJULJXFS-JXMROGBWSA-N	225.292	2.291	0	1	BEAF	
C[S@@](=O)c1ccc(C(F)(F)F)cc1	140972128	TYBJALVBFFKCCZ-ZDUSSCGKSA-N	208.204	2.443	0	1	BEAF	
COc1ccc(C)c2c1CC[C@H](CN(C)C)C2=O	169319311	AVSMSSVODLZOQW-LLVKDONJSA-N	247.338	2.310	0	1	BEAF	
Cc1ccc2nc([C@@H](O)CC(C)C)[nH]c2n1	586901462	PZQIBOQYBCDPQU-JTQLQIEISA-N	219.288	2.346	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccon1)O2	587395549	QWCFGJYGMPLVFI-LBPRGKRZSA-N	244.250	2.272	0	1	BEAF	
COc1cccc(C=C2N=C(C)OC2=O)c1OC	2356312376	UZPKKAMGTDPZOO-UHFFFAOYSA-N	247.250	2.020	0	1	BEAF	
CC1=C(C)[C@H]2CCC3=CC(=O)O[C@]3(O)[C@@H](C1)C2	2356799327	UIJYBDYVXFGSKS-JKOKRWQUSA-N	234.295	2.315	0	1	BEAF	
CCCSC1=N/C(=C\c2ccco2)C(=O)N1	6009814	PVGOLORXGVPNHA-CLFYSBASSA-N	236.296	2.250	0	1	BEAF	
C=Cc1c(OC)cc(OC)c(OC)c1OC	14829550	SECZTMWPGCQOKC-UHFFFAOYSA-N	224.256	2.364	0	1	BEAF	
CCCCCC(=O)N1C[C@H]([C@H](C)CF)C1=O	26378219	KSGXSNWETYDVCO-NXEZZACHSA-N	229.295	2.157	0	1	BEAF	
NCC[C@H]1CC[C@H](CCc2ccc(O)cc2)O1	40865754	XXFWDPHWYVNJQG-UONOGXRCSA-N	235.327	2.221	0	1	BEAF	
c1ccc(-c2ccc(Cn3ccnc3)nn2)cc1	96282881	WHEQGRNZXYQYLX-UHFFFAOYSA-N	236.278	2.388	0	1	BEAF	
CCC[C@@H](C)ON1C(=O)c2ccccc2C1=O	103177013	POHLWGOIFCAEMN-SECBINFHSA-N	233.267	2.403	0	1	BEAF	
Cc1[nH]c2cc(F)ccc2c1N1CCN(C)CC1	587636844	LLMVBOVVSKTDKI-UHFFFAOYSA-N	247.317	2.367	0	1	BEAF	
COc1cc(OC)c2c(=O)cc(C)oc2c1C	13484902	MJHNYZONVLZSNB-UHFFFAOYSA-N	234.251	2.427	0	1	BEAF	biogenic
CN(Cc1cnc[nH]1)c1ccc(F)c(F)c1	96177543	DSOZWNGSLFLHOO-UHFFFAOYSA-N	223.226	2.324	0	1	BEAF	
CCCCOC(=S)OCCCN(C)C	217635560	QSAZKYOGTJHYNJ-UHFFFAOYSA-N	219.350	2.056	0	1	BEAF	
CC(C)c1nc(N)ncc1-c1ccncc1	299826267	GJBLZFJFBZEKLG-UHFFFAOYSA-N	214.272	2.244	0	1	BEAF	
N=c1cc[nH]cc1-c1nc2c(Cl)ccnc2[nH]1	587249984	VQGPUQKFTYXODZ-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
C[C@@H]1Cc2cc3c(O)nc(O)nc3nc2[C@H](C)C1	587562000	NJIAESPOJDEZOV-NKWVEPMBSA-N	245.282	2.122	0	1	BEAF	
CN1C[C@@H]2C[C@H](C1)CN(Cc1ccccc1)C2	1995694	KUDHVQBOLXZJRO-GASCZTMLSA-N	230.355	2.070	0	1	BEAF	
C[C@@H](Oc1ccccc1)[C@H](O)CNC(C)(C)C	28227109	YHEKOJLUDINMTM-DGCLKSJQSA-N	237.343	2.203	0	1	BEAF	
Nc1nc(N)c2c(OC3CCCC3)cccc2n1	84668987	SIISAWADYJVTHD-UHFFFAOYSA-N	244.298	2.116	0	1	BEAF	
CCCCCCN1C(=O)C(C)=C(C)C1=O	103280003	KMCQUOYVMDFZLE-UHFFFAOYSA-N	209.289	2.272	0	1	BEAF	
CCCC1(c2nc3cnnc(O)c3[nH]2)CCC1	586877506	BGCDGTPMVWJFIZ-UHFFFAOYSA-N	232.287	2.280	0	1	BEAF	
Oc1nccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	587093947	VOCKQVTZUQTXGD-WHFBIAKZSA-N	243.188	2.329	0	1	BEAF	
CCN(CC)C[C@@H]1C[N@@]1Cc1ccc(OC)cc1	1857622675	FZHKRMXSIWEPCK-RHSMWYFYSA-N	248.370	2.221	0	1	BEAF	
Clc1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1	1911577359	BIERIKWXCCJADR-PTOFAABTSA-N	238.718	2.254	0	1	BEAF	
Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C	28705273	SIIJWJNEODXHNY-QWHCGFSZSA-N	247.294	2.275	0	1	BEAF	
Cc1c2[nH]c3ccc(O)cc3c2cc[n+]1C	36287017	ICPRLZDLIOARIN-UHFFFAOYSA-O	213.260	2.160	0	1	BEAF	in-vivo
O=C(O)[C@@H]1CC=CC2=Nc3ccccc3N[C@H]21	100190646	JMGCBMVXHPNSFZ-PELKAZGASA-N	228.251	2.214	0	1	BEAF	in-vitro
C/N=c1/ssc(=S)n1C(C)C	102979675	UGMXQNSDZDWWPU-FNORWQNLSA-N	206.361	2.452	0	1	BEAF	
CN1C(=O)c2cccnc2Oc2cc(O)ccc21	6481405	JKBBQPSIEMHKTB-UHFFFAOYSA-N	242.234	2.170	0	1	BEAF	
COc1cccc2c1Cc1ccn(C[C@@H](C)N)c1-2	13764837	BFHNETWGFNWKLA-SNVBAGLBSA-N	242.322	2.415	0	1	BEAF	
CCCCc1noc(C2=C[C@@H](C)CNC2)n1	13820188	WCENAKFFYLPIPK-SECBINFHSA-N	221.304	2.035	0	1	BEAF	
O=C1CS[C@@H](C23CC4CC(CC(C4)C2)C3)N1	20059840	CEZSJHJOMOSJIY-NHYXWMGLSA-N	237.368	2.392	0	1	BEAF	
CC[n+]1cccc2c1CC[C@H]1[C@@H](O)CCC[C@@H]21	26285298	VLNXDCRXDURMEC-LNSITVRQSA-N	232.347	2.185	0	1	BEAF	
CCCN1CCO[C@@H](c2ccccc2O)C1	26820399	SHHFMDBWFMMIMI-CYBMUJFWSA-N	221.300	2.176	0	1	BEAF	
CNC(=O)c1cn(C(C)(C)C)c2ncccc12	72323115	YVLGDHVLHLWKJM-UHFFFAOYSA-N	231.299	2.151	0	1	BEAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@@H]1N2C	169328269	ODWJKBSYGHJPOP-XDQVBPFNSA-N	245.322	2.036	0	1	BEAF	
CCc1ccc2nc(CC3OCCO3)[nH]c2c1	586909458	ZETROGAEIDDJEW-UHFFFAOYSA-N	232.283	2.041	0	1	BEAF	
C[C@H](Cc1nc2cc(Cl)ncc2[nH]1)N(C)C	587191535	MEWYLVQDAVQMJG-SSDOTTSWSA-N	238.722	2.104	0	1	BEAF	
Cc1nc(NC(=O)c2cncnc2)ccc1Cl	1772641739	REQHWDHGCYPELB-UHFFFAOYSA-N	248.673	2.086	0	1	BEAF	
CCCCCC=C(C(=O)O)[C@H](C)C(=O)OC	2356494187	VLKIBLGHVSBSQN-VIFPVBQESA-N	228.288	2.387	0	1	BEAF	
C[C@H](O)C=C[C@@H]1[C@H](C)C[C@H](O)CC1(C)C	2356684696	WIYDYJDQKNCJRC-NOOOWODRSA-N	212.333	2.357	0	1	BEAF	
COC(=O)C(=N)/C=C(\O)c1ccc(F)c(F)c1	13803794	ATRLWQXZRFKGGU-BIIQMUQRSA-N	241.193	2.056	0	1	BEAF	
Cc1ccc(-n2cnc3ccc(O)nc32)cc1	118266825	BJINAZWFPHFFAQ-UHFFFAOYSA-N	225.251	2.435	0	1	BEAF	
Cc1nccc2[nH]c(-c3cnc(Cl)nc3)nc12	587085797	IMCWBSFBFMAMKD-UHFFFAOYSA-N	245.673	2.377	0	1	BEAF	
Oc1c(F)cc(F)cc1-c1nc2cnncc2[nH]1	587134682	VCJPKILIYYIZQT-UHFFFAOYSA-N	248.192	2.004	0	1	BEAF	
Cc1ccnc2[nH]c(C[C@H]3CCC(=O)[C@@H]3C)nc12	587963506	NRCIRUADIQBDDK-NXEZZACHSA-N	243.310	2.424	0	1	BEAF	
C=C1C=C[CH-][C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3	2356811109	BEFZDMYZJBMDRE-CAOSSQGBSA-N	243.374	2.449	0	1	BEAF	
C=Cn1ccnc1C[C@H](O)c1ccc(OC)cc1	335636	HBYOVVJLPIDOQQ-ZDUSSCGKSA-N	244.294	2.268	0	3	BEAF	
Cc1cnc2c(NCc3ccncc3)nccn12	3820150	LXRVAGIYXNQOKP-UHFFFAOYSA-N	239.282	2.045	0	1	BEAF	in-vivo
CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1	13532084	KGYZGGUJJIVOQX-MELADBBJSA-N	243.391	2.052	0	1	BEAF	in-vivo
CCCCCC[C@@H](C(=O)OC)[C@@H](C)C(=O)O	28566752	KFEGUFJZDHBZPK-NXEZZACHSA-N	230.304	2.467	0	1	BEAF	
Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3	40955355	AKDCMZFIZSCRIX-UHFFFAOYSA-N	245.326	2.277	0	1	BEAF	
CC(C)(C)NC(=O)C(=O)CCc1ccccc1	72171771	DLZYXTWQKSEJMR-UHFFFAOYSA-N	233.311	2.103	0	1	BEAF	
Nc1nccc2[nH]c(-c3ncccc3Cl)nc12	208540117	DJLKSHIJBBYWSM-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
COc1cc2nc([C@H](N)C3CC3)[nH]c2cc1C	587255503	ILSBMENIQKAJDV-GFCCVEGCSA-N	231.299	2.290	0	1	BEAF	
O=C(O)c1cc2c(cc1O)[nH]c1ccc(O)cc12	1772579126	AKFKYPIAYSLUAL-UHFFFAOYSA-N	243.218	2.431	0	1	BEAF	
Clc1ccccc1-c1n[nH]c2c1CCNCC2	1857644572	SWPLMYMLMXUMHH-UHFFFAOYSA-N	247.729	2.418	0	1	BEAF	
CCC=CC[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)OC	2356565095	OOYCGMQJIWHWHA-WOPDTQHZSA-N	226.316	2.293	0	1	BEAF	
C[C@@H](O)Cc1nsc(Nc2ccccc2)n1	82052329	MSLITZQLYDTJCM-MRVPVSSYSA-N	235.312	2.205	0	1	BEAF	
Cc1[nH]n(C)c(=O)c1C(=N)c1ccccc1Cl	169325455	DEUYHYKFNWAFLN-UHFFFAOYSA-N	249.701	2.091	0	1	BEAF	
O[C@@H]1CCCn2nc(COc3ccccc3)cc21	299834853	CPOYVEGTJKXCDM-CQSZACIVSA-N	244.294	2.289	0	1	BEAF	
Cc1nccc2[nH]c(C3=COCC3)nc12	586913559	QDXGXYMGGIFGLH-UHFFFAOYSA-N	201.229	2.028	0	1	BEAF	
Fc1ccc(S)cc1-c1nc2cnncc2[nH]1	587142861	OGAHAZDFYNYXJT-UHFFFAOYSA-N	246.270	2.448	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1=COCC1)O2	587412118	LYJJBKVTJCQMIK-ZDUSSCGKSA-N	245.278	2.215	0	1	BEAF	
CC[C@@H]1[C@H](C)[N@]1S(=O)(=O)c1ccc(C)cc1	2356317018	KEVHUWHHXNIWFD-UHTWSYAYSA-N	239.340	2.166	0	1	BEAF	
C[C@@H]1[C@H]2C=C[C@@]3(C)[C@@]1(C)CC[C@]31C(=O)O[C@H](O)[C@H]21	2356801043	QKKBBURYXPHDKF-YGKUGXNYSA-N	248.322	2.106	0	1	BEAF	
CCN1/C(=C2\C=CC=NC2=O)Nc2ccccc21	104021353	BLFSXAZJVPRQLI-JLHYYAGUSA-N	239.278	2.317	0	3	BEAF	
CC(C)=C[C@H]1CCC2(OCCO2)[C@]1(C)CO	5854757	AHCTZNDGYAYCBE-VXGBXAGGSA-N	226.316	2.104	0	1	BEAF	
C[C@H](CO)CCOc1ccc(CCCO)cc1	14504835	KBTIPGMJKSTCIT-LBPRGKRZSA-N	238.327	2.009	0	1	BEAF	biogenic,in-vitro
Cc1ccc2c(c1O)CC[C@@H](N(C)C)C2	27859804	RVUVRHTUYVYBIH-LLVKDONJSA-N	205.301	2.120	0	1	BEAF	
CCCCO[C@@H]1OC(=O)C(Cl)=C1Cl	38674217	RSQKSWSJZOONLR-MRVPVSSYSA-N	225.071	2.375	0	1	BEAF	
CC1=CC(C)(C)NC(=S)N1C[C@H]1CCCO1	103203293	BININYBVTDVHBA-SNVBAGLBSA-N	240.372	2.038	0	1	BEAF	
CC(=O)O[C@@H]1C[C@@H]2C[C@H]1N(Cc1ccccc1)C2	13456309	XFDLNDUXOKYOCU-RRFJBIMHSA-N	245.322	2.213	0	1	BEAF	
Oc1ccc(-n2cc3ccc(O)cc3n2)cc1	13609459	IGMDBNDHUCJTOE-UHFFFAOYSA-N	226.235	2.437	0	1	BEAF	
C[C@H](CO)CCOc1ccc(/C=C/CO)cc1	14489275	VMNOPCJJVMEHIS-JDGPPOGSSA-N	236.311	2.089	0	1	BEAF	
O=C1Nc2c(O)cccc2/C1=C/c1ccc[nH]1	14962792	GNANLNVHHSMODN-YFHOEESVSA-N	226.235	2.213	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2	26284561	XFDLNDUXOKYOCU-QLFBSQMISA-N	245.322	2.213	0	1	BEAF	
CCC[C@@H]1C[C@@H](O)/C=C/CCCC(=O)O1	32303223	IWZXZFNLDPFUKQ-NAJRYUOPSA-N	212.289	2.189	0	1	BEAF	biogenic
Clc1ccc([C@@H]2[C@@H]3CC[C@H]2CN3)cn1	36079948	JEYWCUOEFNZIIU-OVYXKVPISA-N	208.692	2.200	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@@H](N)[C@@H](C)F)nc2c1	587123489	KCUCVTWYTNPFCS-MUWHJKNJSA-N	225.242	2.368	0	1	BEAF	
Cc1ccc(-c2nc3cnncc3[nH]2)c(F)c1	587146348	JFRHRDNSGCDMAN-UHFFFAOYSA-N	228.230	2.467	0	1	BEAF	
Fc1ccc(OCc2nc3cncnc3[nH]2)cc1	587169648	FXTSYRQRPYJFFD-UHFFFAOYSA-N	244.229	2.071	0	1	BEAF	
Cc1ccc([C@@](C)(O)CO)cc2c(C=O)ccc1-2	13325836	RZWPHZPNMHFTTR-HNNXBMFYSA-N	244.290	2.112	0	1	BEAF	biogenic
c1ccc2c(c1)C[C@H]([C@H]1CN3CCC1CC3)O2	13740328	BFKVAWMWDMHLEZ-DZGCQCFKSA-N	229.323	2.332	0	1	BEAF	
Nc1ccc2cccc(OC[C@H]3CCCO3)c2n1	28390361	JOWDKABHJYWUMV-LLVKDONJSA-N	244.294	2.375	0	1	BEAF	
COc1ccc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1	28528895	CAONSCPWSFMLMS-MNOVXSKESA-N	240.306	2.418	0	1	BEAF	
c1cc([C@H]2CN3CCSC3=N2)cs1	71294429	UQCWCOHOGGYYKU-MRVPVSSYSA-N	210.327	2.208	0	1	BEAF	
Cc1nc2cc3c(cc2n1C)[C@H]1CNC[C@H]3C1	101032115	SOBKRFVVZYOGEO-NXEZZACHSA-N	227.311	2.056	0	1	BEAF	
O=c1nc(Oc2ccccc2)[nH]c2cnccc12	220948726	KLTCGSXTGHNMEI-UHFFFAOYSA-N	239.234	2.110	0	1	BEAF	
COc1ccc([C@H]2C=C(C)NC(=S)N2)cc1	473134061	BMASKVAMMLXTTI-LLVKDONJSA-N	234.324	2.118	0	1	BEAF	
Cc1cc2[nH]c(C[C@@H](C)N(C)C)nc2c(C)n1	587192705	ZRRBBJYYRSQUGW-SECBINFHSA-N	232.331	2.067	0	1	BEAF	
O=C1c2ccccc2O[C@H]2C=CC(O)=C(O)[C@@H]12	2356725541	OJBQZHOLKAXZQY-WDEREUQCSA-N	230.219	2.144	0	1	BEAF	
O=C1c2ccccc2-c2nc3ccc(O)cc3n21	12967479	KSSMLDDXENLQON-UHFFFAOYSA-N	236.230	2.411	0	1	BEAF	
CN(C)CCOc1cnc(Cl)c(Cl)c1	13819621	HMUPOOHNDVSGGT-UHFFFAOYSA-N	235.114	2.329	0	1	BEAF	
CCC[C@H]1[C@H]2CC[C@H](C2)[C@H]1NC1=NCCO1	29411901	IPQYPIRIGUBUAF-WHOHXGKFSA-N	222.332	2.177	0	1	BEAF	
CC/C=C\CCCCOC(=O)[C@@H](O)CC	95573494	VXKMBZXFWBAPKL-GZTOBOFZSA-N	214.305	2.437	0	1	BEAF	
COc1ccc(C2=C[C@H]3C[C@@H](C2)CN(C)C3)cn1	95576256	XZMYNLLVUGBWFQ-NEPJUHHUSA-N	244.338	2.445	0	1	BEAF	
Cc1ccc([C@@H]2NC(=S)N3CCCCN23)cc1	96282417	VTGUDMRESLMOFN-GFCCVEGCSA-N	247.367	2.195	0	1	BEAF	
O=C(c1ccc(-c2ccccc2)o1)n1cncn1	200034621	XZQVWWKYYXMODQ-UHFFFAOYSA-N	239.234	2.227	0	1	BEAF	
C/C=C\C=C\CC1=C(C[C@H](C)O)C(=O)OC1	205296346	KELRJXQJITUJOU-ZRUHZXOWSA-N	222.284	2.133	0	1	BEAF	
O=C(O)Cn1cc(N2CCCC2)c2ccccc21	299858725	GSLQYJHUTZOQEG-UHFFFAOYSA-N	244.294	2.326	0	1	BEAF	
Cc1nccc(-c2c[nH]c3cnccc23)n1	299866017	VAXXXDBEUYQWBN-UHFFFAOYSA-N	210.240	2.328	0	1	BEAF	
COC(OC)c1cncc2c1CC[C@H]2C	2356566310	YYQJCWSABAYEQW-MRVPVSSYSA-N	207.273	2.423	0	1	BEAF	
CCCC=CC=CC[C@H](CC(=O)O)NC(C)=O	2356710385	BSATYPPYQRYOBE-GFCCVEGCSA-N	239.315	2.268	0	1	BEAF	
CC(C)(C)C1C[C@@H]2CC(CO)C[C@@H](C1)C2O	346161	LOIWTPLUDGDWQK-LNVMCSJMSA-N	226.360	2.438	0	1	BEAF	
Cc1cc2c(c(=O)o1)C=C1CCC[C@H]1O2	28820363	MJWRPMOALWCEHA-SNVBAGLBSA-N	204.225	2.277	0	1	BEAF	
C[C@H](C(=O)OC1CCN(C)CC1)c1ccccc1	34522652	ZAQKVIMGLOTXQD-LBPRGKRZSA-N	247.338	2.428	0	1	BEAF	
COC(=O)C[C@H](C)Cc1nc2cccc(O)c2[nH]1	587785133	MBZRAMZJWXQDCB-MRVPVSSYSA-N	248.282	2.010	0	1	BEAF	
NC(=S)c1cccc(-c2ccc(O)cc2)n1	1857575619	PHRCMUXQHHZTBT-UHFFFAOYSA-N	230.292	2.088	0	1	BEAF	
CCCN(C)C(=O)Oc1ccc2c(c1)[C@@H](N)CC2	13492201	OGCSBPXIKACNKA-ZDUSSCGKSA-N	248.326	2.473	0	1	BEAF	
COc1cccc2c1C[C@@H](N(C)C)CC2	13893729	VKACGGQZJQUCMN-NSHDSACASA-N	205.301	2.114	0	1	BEAF	
CC[C@@H](O)C(=O)OCCCCc1ccccc1	95573871	YFQWFUQJELPCEC-CYBMUJFWSA-N	236.311	2.323	0	1	BEAF	
C[C@@H](c1ccc(Cl)nc1)[S@](C)(=O)=NC#N	103171488	FEXDVTRZRUHVJU-ZIDLFYJRSA-N	243.719	2.375	0	1	BEAF	
Oc1ccc([C@@H]2CN3CCCC[C@H]3CO2)cc1	299846609	HCJMDVYKFTULRC-JSGCOSHPSA-N	233.311	2.318	0	1	BEAF	
COc1ccc2c(c1)C=C(C[C@@H]1CN=CN1)CC2	13862065	YCIJYNVFOZVYJT-CQSZACIVSA-N	242.322	2.415	0	1	BEAF	
CC1(C)C=Cc2cc(C(=O)CO)ccc2O1	14442475	JGIIGTJEQMRDLG-UHFFFAOYSA-N	218.252	2.046	0	1	BEAF	
CC(=O)Oc1cc(C)cc(OC(C)=O)c1C	15119443	IJFKREIIZMVGDI-UHFFFAOYSA-N	222.240	2.154	0	1	BEAF	
c1ccc2c(c1)OC[C@@H](CCc1ncc[nH]1)O2	27738630	LMWVSSDUEFXIER-SNVBAGLBSA-N	230.267	2.182	0	1	BEAF	
C1=[N+](Cc2ccccc2)C[C@@H]2CCCCN12	72104851	UWBUHMKVYVEQTH-AWEZNQCLSA-N	215.320	2.096	0	1	BEAF	
CC=CC=CC=C[C@@H]1C[C@H](O)C[C@H](O)[C@@H]1C	2356716871	AOFKGHCPEZTWMZ-MQYQWHSLSA-N	222.328	2.443	0	1	BEAF	
COc1cc(OC)c2c(c1)O[C@@H](C)CC2=O	13459766	GWGQJCWWKYBQJW-ZETCQYMHSA-N	222.240	2.058	0	1	BEAF	biogenic
CN1CC=C(c2c[nH]c3ccc(CO)cc23)CC1	13731876	BLPACQACEQEYPL-UHFFFAOYSA-N	242.322	2.379	0	1	BEAF	
CC(=O)CCc1cc(O)cc2c1C(=O)C[C@H](C)O2	95485953	QOGYBAIFUWFKAJ-VIFPVBQESA-N	248.278	2.268	0	1	BEAF	biogenic,in-vitro
COc1cc2c(c(OC)c1C)CO[C@H](C)C2	98085026	IJGNMTVHJAYUIH-MRVPVSSYSA-N	222.284	2.473	0	1	BEAF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1ccc(F)nc1)C2	169368561	SJSLUZRHHRXBGF-GMTAPVOTSA-N	206.264	2.171	0	1	BEAF	
Cc1cc2nc(C[C@H](C)O)[nH]c2cc1C	586892524	RJQRBNQDZRRGJS-VIFPVBQESA-N	204.273	2.103	0	1	BEAF	
Cc1ccc(-c2nc3cc[nH]c(=N)c3[nH]2)c(F)c1	587146219	DJVHEBPWHUVLNM-UHFFFAOYSA-N	242.257	2.485	0	1	BEAF	
COC(=O)c1cc2c3c(cccc3n1)CC2	587215033	ZCGRVOSLPXRDEO-UHFFFAOYSA-N	213.236	2.120	0	1	BEAF	
Cc1c(F)ccc2nc([C@H](N)C3CC3)[nH]c12	587255757	QATOLJHINAPQKT-SNVBAGLBSA-N	219.263	2.420	0	1	BEAF	
C[C@H](CCC(=O)O)Cc1nc2ccc(O)cc2[nH]1	587963539	ZDYRMTXDZCEMDC-MRVPVSSYSA-N	248.282	2.312	0	1	BEAF	
O=C1C[C@H](c2cccc3ccc(F)cc23)C(=O)N1	1772652524	VRIMRXAAUXFFOF-GFCCVEGCSA-N	243.237	2.109	0	1	BEAF	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CC=C[C@](C)(O)CO	2356382137	NWCZPRKNIWRXKX-CZFYFISASA-N	236.355	2.358	0	1	BEAF	
CC1=C[C@@]23C=C(C)C[C@@H](O2)[C@H]2COC(=O)[C@@]23CC1	2356635456	YXZRMZMSHRWRLO-RJZRQDKASA-N	246.306	2.374	0	1	BEAF	
CCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C	26991030	QKRSXNKJLFBCJR-DZGCQCFKSA-N	247.338	2.069	0	1	BEAF	
Cc1cc(C2C[C@@H]3CC[C@H](C2)N3C)on1	29468856	ZSRQLZDKRRPZOL-FGWVZKOKSA-N	206.289	2.323	0	1	BEAF	
CC1OCC([C@@H](c2ccccc2)N(C)C)CO1	39215621	NIOPXVUUFUEENU-UXUKBGGZSA-N	235.327	2.298	0	1	BEAF	
O=c1oc2ccccc2cc1CN1CCCC1	103269031	SKXYCXFCFWKPRE-UHFFFAOYSA-N	229.279	2.389	0	1	BEAF	
CC1=C/C(=C2\CCCN3CCC[C@H]23)OC1=O	473102952	MCHMFWKXSGRWCY-JPQYHBGPSA-N	219.284	2.002	0	1	BEAF	
CC1(C)C[C@H]2CNCCN2c2ccccc21	1772646863	MSHVKBLZAUZHNM-NSHDSACASA-N	216.328	2.146	0	1	BEAF	
COc1cc(C(C)=O)c(O)c2ccc(O)cc12	1857558382	ZLCNRSNXNMKVAC-UHFFFAOYSA-N	232.235	2.462	0	1	BEAF	
Cc1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1	1857609221	FNFAJOFEGDWPHR-UHFFFAOYSA-N	242.282	2.129	0	1	BEAF	
Cc1c(O)cc2c(=O)oc(C[C@H](C)O)cc2c1C	2356613996	DPATWVFAIKWKPY-ZETCQYMHSA-N	248.278	2.039	0	1	BEAF	
CCO[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)O1	1636400	NJMBLMQLZWLRHO-JQWIXIFHSA-N	235.283	2.215	0	1	BEAF	
CCCN(CCC)[C@@H]1CCn2nccc2C1	13672663	LVAZPFMWSRDRRK-GFCCVEGCSA-N	221.348	2.320	0	1	BEAF	
C1=C(c2cccnc2)C[C@H]2CCC[C@@H]1N2	13912889	VUROYLWVIMGNBJ-QWHCGFSZSA-N	200.285	2.379	0	1	BEAF	
CCCCCC[C@H]([C@H](C)O)n1cnc(CN)c1	28217871	YSOLMNPLEMKSDU-WCQYABFASA-N	239.363	2.234	0	1	BEAF	
CN(C)CCCOc1ccc(CN(C)C)cc1	28570593	BPXZGIUFHOBASJ-UHFFFAOYSA-N	236.359	2.079	0	1	BEAF	
O[C@@H]1CC[C@H]2CCc3ncccc3[C@H]2C1	40442153	IBCCJGHDALNDQW-UMNHJUIQSA-N	203.285	2.272	0	1	BEAF	
COc1cccc([C@H]2CC=CC(=O)O2)c1	72123512	YYWLTSMMLYGERG-LLVKDONJSA-N	204.225	2.239	0	1	BEAF	
CCC(=O)c1c(O)oc2ccccc2c1=O	103621709	LKLLFFJASMRXTQ-UHFFFAOYSA-N	218.208	2.091	0	1	BEAF	
CCSC(=O)[C@]1(C)O[C@@H]2CCCC[C@H]2C1=O	299814570	QLFKSVDJEQAUTM-KBVBSXBZSA-N	242.340	2.183	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2c(Cl)ncnc2[nH]1	587257751	KSXKLTQLGPWGRB-ZCFIWIBFSA-N	239.710	2.052	0	1	BEAF	
CC(C)[C@@H]1CCc2cc3c(O)nc(O)nc3nc21	587561854	MNCMCKLIPKNGPB-QMMMGPOBSA-N	245.282	2.122	0	1	BEAF	
CCCCCC[C@@H](O)CC=CC(=O)O	2356454471	MWMIRIBJWGECFI-SNVBAGLBSA-N	200.278	2.349	0	1	BEAF	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@]2(C)C(=O)O	2356649094	ZCWCUBCSTGEOLQ-BPTDKIDVSA-N	210.273	2.103	0	1	BEAF	
Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O	3200794	QZKUNAATQJYHIC-UHFFFAOYSA-N	237.038	2.411	0	1	BEAF	biogenic
COc1cc(C)oc(=O)c1-c1ccc(C=O)cc1	26579567	XCCHUMAELFBVLI-UHFFFAOYSA-N	244.246	2.436	0	1	BEAF	
COC/C=C/c1cc(OC)c(OC)c(OC)c1	33994543	VPDGBDIZPWZPNE-AATRIKPKSA-N	238.283	2.372	0	1	BEAF	
COCc1csn(-c2ccccc2)c1=O	45506144	AOZSJVIPZPGRGP-UHFFFAOYSA-N	221.281	2.045	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2c(N)ncnc2[nH]1	587971223	WIYKPWIAMLHXHB-HTQZYQBOSA-N	229.287	2.005	0	1	BEAF	
Oc1c2ccccc2nn1Cc1cccnc1	25039	QDQWMPPYAZHMEP-UHFFFAOYSA-N	225.251	2.185	0	1	BEAF	in-vivo
CCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O	49803816	PZGDNMKTWADKTD-UHFFFAOYSA-N	245.278	2.324	0	1	BEAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Cl)cc2[nH]1	587234255	DJEYSOJYDSWISH-HTQZYQBOSA-N	249.701	2.066	0	1	BEAF	
COCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587400909	SJXKVKZCPAXLCR-JTQLQIEISA-N	249.310	2.338	0	1	BEAF	
CC(C)CCc1ccc2c(O)nc(O)nc2n1	587561290	NGFPHECKYZVQJZ-UHFFFAOYSA-N	233.271	2.025	0	1	BEAF	
CC(C)(C)O[C@@H]1OC(=O)C(Cl)=C1Cl	1857768234	YJYORKBURRPJFQ-ZETCQYMHSA-N	225.071	2.374	0	1	BEAF	
COc1cccc2c1NC(C)=C1C[C@@H](CO)O[C]12	2356318767	VXSWEJFIACVTFV-VIFPVBQESA-N	246.286	2.056	0	1	BEAF	
COc1nc(Cl)c(Cl)c(Cl)n1	2033595	VDLIXJPAQJWACS-UHFFFAOYSA-N	213.451	2.445	0	1	BEAF	
Cc1cc(Nc2ccccc2C)n2cnnc2n1	6742916	PKRDHUFEVOSQIB-UHFFFAOYSA-N	239.282	2.485	0	1	BEAF	in-vitro
Cc1ccc2c(c1CO)[C@](C)(CO)CC2(C)C	13378863	UQQKKLVKVVJDEX-HNNXBMFYSA-N	234.339	2.419	0	1	BEAF	biogenic
C=Cc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1	28113922	QSTBNXJNILHTMI-AGIUHOORSA-N	200.285	2.333	0	1	BEAF	
CSc1nc([C@H](O)C(C)(C)C)co1	40829451	HCIYAZDUVKAKHX-ZETCQYMHSA-N	201.291	2.476	0	1	BEAF	
CC(C)(C)c1c[n+]([O-])c(-c2ccccc2)nn1	169318578	KPHMKOOERWWENQ-UHFFFAOYSA-N	229.283	2.075	0	1	BEAF	
Oc1ccc2nc(-c3csc(O)n3)[nH]c2c1	587016581	CHNRSSZMTKMREM-UHFFFAOYSA-N	233.252	2.098	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccon1)O2	587395548	QWCFGJYGMPLVFI-GFCCVEGCSA-N	244.250	2.272	0	1	BEAF	
Cc1ccc2c(c1)[C@@]1(C)[C@@H](CO2)CON1C	1772583860	PTLJQYSUQBJVNR-GXFFZTMASA-N	219.284	2.096	0	1	BEAF	
CO[C@@]1(C)C=Cc2cc(C(C)=O)c(O)cc2O1	2356434971	LGLLPBUCSIYJEV-CYBMUJFWSA-N	234.251	2.363	0	1	BEAF	
Cc1n[nH]c2c1[C@@H](c1ccc(F)cc1)CC(=O)N2	88622	RWORXYCJNYJZFB-SNVBAGLBSA-N	245.257	2.331	0	1	BEAF	
CN(C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1	3798321	POFUCJDEJGFAAC-GFCCVEGCSA-N	242.322	2.399	0	1	BEAF	
C[C@]12CCC3=C(COC3=O)[C@]1(C)CCC(=O)C2	14613275	LHWNKIQQAJIUCR-KGLIPLIRSA-N	234.295	2.399	0	1	BEAF	
C[C@H](CN)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C	96935071	SYUSUOXATAJHIW-NAWOPXAZSA-N	211.349	2.159	0	1	BEAF	
Oc1[nH]cnc2c(Cc3ccsc3)cnc1-2	100738906	TXPRDQORYHYBCD-UHFFFAOYSA-N	231.280	2.267	0	1	BEAF	
Cc1nccc2nc(-c3ccc(CO)cc3)[nH]c12	586895383	GFCKQETUUALAEU-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
CCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C	2356651882	GXEDZZDUBCTZTN-GARJFASQSA-N	242.315	2.306	0	1	BEAF	
CC(C)(O)CCC[C@H]1C[C@H]1CC(=O)O	2356798299	PBXVPNFFTUVJNS-IUCAKERBSA-N	200.278	2.038	0	1	BEAF	
COc1cncc(C2=C[C@H]3C[C@H](C2)CN(C)C3)c1	101576276	PMQMQOADOYNRNP-VXGBXAGGSA-N	244.338	2.445	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2cncnc2[nH]1	586885902	AKTRRQCUSAFHES-CPCISQLKSA-N	202.261	2.257	0	1	BEAF	
C=CC=CC[C@H]1C(=O)CC[C@H]1CC(=O)O	2356697386	GZTJZQTVWWHUNH-VHSXEESVSA-N	208.257	2.189	0	1	BEAF	
OCc1ccc(Cn2cc[nH]c2=S)cc1	26673311	SZNDZIPMPIXBCW-UHFFFAOYSA-N	220.297	2.086	0	1	BEAF	
CN1C[C@@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3	31415401	GGOHBAJDRFZJLG-DGFSRKRXSA-N	245.322	2.279	0	1	BEAF	
CO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1	73390729	WISNWCFAUUXHCB-TUAOUCFPSA-N	210.273	2.017	0	1	BEAF	
CCCc1c(O)oc2nnc(C)c-2c1C	101829104	VHEAMOSNUXAWFI-UHFFFAOYSA-N	206.245	2.449	0	1	BEAF	
NC12C[C@H]3CC(C[C@H](C1)c1ccccc13)O2	101924105	CFHUMIMPNRPZKV-UJAIFEKYSA-N	215.296	2.495	0	1	BEAF	
Cc1cc(C)n(-c2nc(C)c(C)c(C)n2)n1	103196467	NSZGZRADTSQJIW-UHFFFAOYSA-N	216.288	2.204	0	1	BEAF	
O[C@@H]1CCC2=C(C[C@@H](N3CCCC3)C2)C1	169343104	XCENWEGOKMTCKG-QWHCGFSZSA-N	207.317	2.086	0	1	BEAF	
COCCNc1cccc2cc(C)c(O)nc12	473133680	ASQNPZYRFLUGDZ-UHFFFAOYSA-N	232.283	2.307	0	1	BEAF	
N[C@@H]1CC[C@H](c2nc3cncc(Cl)c3[nH]2)C1	587247291	YETHNMCBLSCSHO-NKWVEPMBSA-N	236.706	2.206	0	1	BEAF	
CC(C)[C@@H]1CC[C@H]2[C@@H]1C=C(CO)CC[C@H]2O	2356477794	HNSYUFZHUZCIEL-IGQOVBAYSA-N	224.344	2.358	0	1	BEAF	
CC1=C2[C@H](C=C3C=CC[C@H](C)[C@@]3(C)[C@H]2O)OC1=O	2356706090	REDCHDCEWXJRTR-ZUVQAIGSSA-N	246.306	2.132	0	1	BEAF	
O=C(O)COc1ccc2cc(C(=O)O)ccc2c1	13863745	HEYUKCXKLQDAQQ-UHFFFAOYSA-N	246.218	2.001	0	1	BEAF	
C/C=C(\NC(=O)CCC1CCCC1)C(=O)O	26025023	SMEVVLDJQVBSIM-SGAXSIHGSA-N	225.288	2.061	0	1	BEAF	
CCNc1ccc2c(=O)oc(NC(C)C)nc2c1	27526246	VGTNAWJRNIUHOM-UHFFFAOYSA-N	247.298	2.440	0	1	BEAF	
CCN1c2ccc(Cl)cc2C[C@@H]1C1=NCCN1	28015041	UCXJMUARDWIJSJ-GFCCVEGCSA-N	249.745	2.093	0	1	BEAF	
CCN1CCO[C@@H]2c3cc(OC)ccc3CC[C@H]21	29392756	OAKLFHJAYUJWKR-HUUCEWRRSA-N	247.338	2.403	0	1	BEAF	
N[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@]41c1ccccc1	169340051	OPWWFTVBORMGFH-ZLBRBZEWSA-N	237.346	2.413	0	1	BEAF	
Oc1cccc(-c2cnc3[nH]ccc3n2)c1	473153689	CIPWNJAUZQQQOH-UHFFFAOYSA-N	211.224	2.331	0	1	BEAF	
Cc1cc2[nH]c([C@H]3CC[C@@H](N)C3)nc2c(C)n1	587247014	LGLSXHXQOZYIOQ-VHSXEESVSA-N	230.315	2.170	0	1	BEAF	
Cc1cc2c(O)nc(O)nc2nc1C(C)(C)C	587560491	CLGQJAKIEDPSLD-UHFFFAOYSA-N	233.271	2.042	0	1	BEAF	
O=C(O)/C=C/C=C\c1nc2c(Cl)nccc2[nH]1	587967916	KHJMQVKGMBFLKB-HSFFGMMNSA-N	249.657	2.265	0	1	BEAF	
CC(C)(C)[C@H]1C=C(Br)NO1	957560887	CPQGHODSCSXPKO-RXMQYKEDSA-N	206.083	2.172	0	1	BEAF	
CN(C)[C@@H]1CCC[C@@H]1N(C=O)c1ccccc1	28240225	NFONSUKZWZJKET-KGLIPLIRSA-N	232.327	2.132	0	1	BEAF	
CC(C)(C)COc1cccc2nc(N)nc(N)c12	28971485	BVUJDGODCHADIF-UHFFFAOYSA-N	246.314	2.219	0	1	BEAF	
OC[C@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40915519	BOZDQFOSBVOGEB-CYBMUJFWSA-N	231.295	2.051	0	1	BEAF	
Cc1cc(C)n2nc(-n3nc(C)cc3C)cc2n1	72175690	BJFZJSOSNBCIEB-UHFFFAOYSA-N	241.298	2.149	0	1	BEAF	
Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1C	169316556	JEWOHBNBZVPWCW-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
COc1cncc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c12	586917056	KLMPEKIQELWHDS-WPRPVWTQSA-N	247.298	2.454	0	1	BEAF	
CCC1=Cc2nc3nc(O)nc(O)c3cc2CC1	587562289	VDHIKKQYQIMPPE-UHFFFAOYSA-N	243.266	2.176	0	1	BEAF	
COc1cccc(C)c1-c1nc2ncc[nH]c-2n1	587787345	RGBAAMFRYUNIER-UHFFFAOYSA-N	240.266	2.289	0	1	BEAF	
CC(C)[C@@](O)(C=C[C@@H](C)O)C(C)(C)C	2356347101	CAYHOJPWXZGMRX-PWSUYJOCSA-N	200.322	2.357	0	1	BEAF	
C[C@H]1CCCCCC[C@@H](O)C=CC(=O)O1	2356416156	KANOICQRSIXTJU-WDEREUQCSA-N	212.289	2.189	0	1	BEAF	
CSC=CC(=O)OC[C@@H](O)c1ccccc1	2356661004	PWKCZCDJWGKWSE-LLVKDONJSA-N	238.308	2.140	0	1	BEAF	
Fc1cccc(-c2nnc3ccncc3n2)c1	26505375	OWMKMDVOPNSPCV-UHFFFAOYSA-N	226.214	2.226	0	1	BEAF	
N[C@H]1C[C@@H](N)c2c(Cl)sc(Cl)c21	36432510	FWZHCWBATKEGSY-WSOKHJQSSA-N	223.128	2.458	0	1	BEAF	
N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@@H]([C@H]24)[C@@]1(c1ccccc1)[C@H]35	195494746	OPWWFTVBORMGFH-OSZOVTTPSA-N	237.346	2.413	0	1	BEAF	
C[C@H]1NC[C@H]2Cc3ccc(O)cc3[C@H]1C2	299846622	HPVFTYKBXDBOEZ-PTRXPTGYSA-N	203.285	2.030	0	1	BEAF	
CC(C)CCN1C(=O)c2ccccc2[S@]1=O	1772629162	OGSHCVXZCKVWRO-MRXNPFEDSA-N	237.324	2.211	0	1	BEAF	
CC[C@H](C)C1=C(C(=O)O)[C@@H]([C@@H](C)C(C)=O)CO1	2356324313	QBXZVKZUNGPRCO-OYNCUSHFSA-N	240.299	2.243	0	1	BEAF	
COc1nn(C[C@H](C)N)c2c1ccc1occc12	17686	HNRQZIBKSIMGFC-QMMMGPOBSA-N	245.282	2.138	0	1	BEAF	
Cc1cc2c3c(c1)OC(C)(C)C[C@@H]3O[C@@H](O)C2	482558	WJLUOWDYLPRKTC-NWDGAFQWSA-N	234.295	2.488	0	1	BEAF	
CCC(=O)N[C@H]1CCCc2cccc(OC)c2C1	13781250	ZUENSFNTIJQYRP-LBPRGKRZSA-N	247.338	2.469	0	1	BEAF	
CN1CC[C@]2(CCCc3ccc(O)cc32)C1	27721890	NXZRKBPMTSESCR-CQSZACIVSA-N	217.312	2.302	0	1	BEAF	
CCOC(=O)CCCCN(N)c1ccccc1	28767020	LXVCQXQFSWDERU-UHFFFAOYSA-N	236.315	2.100	0	1	BEAF	
Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(Cl)cc1	169326536	DHZOBCPXWNUEAN-UHFFFAOYSA-N	249.701	2.091	0	1	BEAF	
COC(=O)c1cc2nc(C3CCC3)[nH]c2cn1	586883888	HYBRYDIGTNAOEJ-UHFFFAOYSA-N	231.255	2.012	0	1	BEAF	
COc1nccc2nc(C(F)(F)C(F)F)[nH]c12	587089604	VPEDZXRAPYFKDM-UHFFFAOYSA-N	249.167	2.323	0	1	BEAF	
CN(C)C(=O)c1ccc2nc(CC3CC3)[nH]c2c1	587959515	OJGMRANNASVJSP-UHFFFAOYSA-N	243.310	2.217	0	1	BEAF	
CNc1cc(-c2ccccc2)nn2c(C)nnc12	1772601082	GYZAREAVICTZKA-UHFFFAOYSA-N	239.282	2.141	0	1	BEAF	
Cc1ccc2c(c1)C(=O)N1CCC[C@H]1C=N2	5939736	XXWUGEBWTUAJHS-JTQLQIEISA-N	214.268	2.316	0	1	BEAF	
CC(=O)O[C@H](C)[C@H](OC(C)=O)c1ccccc1	14652145	QGWDFOUZWCUWLS-RNCFNFMXSA-N	236.267	2.242	0	1	BEAF	
CN(C)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2	33984409	HIAJIHWXNBJYOF-GGWOSOGESA-N	245.278	2.073	0	1	BEAF	
COc1cncc(C2=C[C@H]3C[C@@H](C2)CN(C)C3)c1	95579621	PMQMQOADOYNRNP-NEPJUHHUSA-N	244.338	2.445	0	1	BEAF	
Nc1ccc2c(c1)/C(=C\c1ccco1)C(=O)N2	95603144	VSEGODXJTWWVIT-YRNVUSSQSA-N	226.235	2.355	0	1	BEAF	
Cc1c2c3c(ccc(C)c3oc1=O)[C@@](C)(O)CO2	140802129	QQWBKWDXNNHWEA-AWEZNQCLSA-N	246.262	2.010	0	1	BEAF	
O[C@@H]1CCCC[C@@H]1N1C=N[C@@H](c2ccccc2)C1	169367325	UOSZMHCGVBXKIX-QLFBSQMISA-N	244.338	2.375	0	1	BEAF	
CCCC(=O)N[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@]21C	254224429	PBKXDKBOHVPXKQ-GFHRFTAJSA-N	245.366	2.439	0	1	BEAF	
N=c1cc[nH]cc1-c1nc2ccc(Cl)nc2[nH]1	587249132	HNHGIYAXGDFJMM-UHFFFAOYSA-N	245.673	2.086	0	1	BEAF	
CCC[C@@H]1C[C@H](C=COC(C)=O)C=C[C@H]1O	2356374462	WTLRXUDXUDRVAR-YNEHKIRRSA-N	224.300	2.417	0	1	BEAF	
CC1=CN(CC(=O)c2ccccc2)[C](N)C=C1	2356820216	QBXOEHYCTSKYFU-UHFFFAOYSA-N	227.287	2.093	0	1	BEAF	
C[C@@H](N)Cc1cn(C)c2ccc3c(c12)CCCO3	9097	HPEOSNKVEAJRAK-SNVBAGLBSA-N	244.338	2.393	0	1	BEAF	
N#C[C@@H]1C(=O)C=C(O)C[C@@H]1c1ccccc1	3845953	DDTLDLNMDFJQSI-NEPJUHHUSA-N	213.236	2.325	0	1	BEAF	biogenic
O=C1CCC[C@H]2[C@@H]3CCCN4CCCC(=CN12)[C@H]34	4026258	QIFZCGKECLUFGM-KCQAQPDRSA-N	246.354	2.139	0	1	BEAF	
COC(=O)C[C@@H](c1ccccc1)[C@H]1CCCCN1	13834838	UNZOEGHTYNNNEE-UONOGXRCSA-N	247.338	2.475	0	1	BEAF	
O=C1[C@H]2CC=CC[C@@H]2N1Cc1ccccc1	28331327	DLPCTWLRLHIHDV-STQMWFEESA-N	213.280	2.364	0	1	BEAF	
O=C(c1cccc(O)c1)c1ccc(O)cc1O	78412463	NBKYIYGREQXQJY-UHFFFAOYSA-N	230.219	2.034	0	1	BEAF	in-vitro
O=C1Nc2ccccc2[C@]12C[C@@H]2c1ccccn1	104351072	ZCZVSRKERIIHOL-ABAIWWIYSA-N	236.274	2.459	0	1	BEAF	
C/C=C\[C@H]1Cc2cc(C(C)=O)c(O)cc2O1	238787464	BUMHLZPAQKNDBJ-XOULXFPDSA-N	218.252	2.474	0	1	BEAF	
C[C@@H]1OC[C@@H]2S[C@]3(CCO[C@@H]3C)S[C@H]12	255983264	KKEFRICKADNKCV-SQXHDICFSA-N	232.370	2.127	0	1	BEAF	endogenous,in-man
C[C@H]1Cc2nc3cccc4c3c(c2C[C@@H]1O)CC4	587215285	FDOIMPUQOHCYFL-VFZGTOFNSA-N	239.318	2.429	0	1	BEAF	
Cc1nc2nc(O)nc(O)c2cc1C1CCC1	587561070	KWWDZHWRZKHSCY-UHFFFAOYSA-N	231.255	2.012	0	1	BEAF	
Cc1cc2c(cc1F)[C@H]([C@@H]1CCOC1)NCC2	962090449	IWKNXGMCBZAREI-RISCZKNCSA-N	235.302	2.357	0	1	BEAF	
CC1([C@H]2NCCc3ccc(O)cc32)CCOCC1	963342672	RQHZZEAKWXUNQN-AWEZNQCLSA-N	247.338	2.396	0	1	BEAF	
Cc1ccc(-c2nnnn2-c2ccccn2)cc1	1857534315	GLSSKCBDIAWLMF-UHFFFAOYSA-N	237.266	2.033	0	1	BEAF	
CCOCCOc1cc(=N)[nH]c2ccccc12	1857583113	WXXDQKIIJFFHFV-UHFFFAOYSA-N	232.283	2.063	0	1	BEAF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@H](O)CC(=O)CC1	2356430927	WJMUJYAERHXQEU-YUTCNCBUSA-N	240.343	2.070	0	1	BEAF	
CCC1=NN=C2CC(C)(C)CC(NO)=C12	104036281	CHOYRCSDOXADGT-UHFFFAOYSA-N	207.277	2.260	0	3	BEAF	
Cc1cc2[nH]c(=O)c3c(C)ncn3c2cc1C	205863696	DOIBIUQAYBEFLW-UHFFFAOYSA-N	227.267	2.101	0	3	BEAF	
CCSC1=NCC(=O)N1c1ccccc1C	22378	AXIDSRAJHATBIJ-UHFFFAOYSA-N	234.324	2.451	0	1	BEAF	
COCc1ccc([C@@H]2CCC[C@H]2C(=O)O)cn1	72284201	KHBOCGSAHSATKD-NWDGAFQWSA-N	235.283	2.196	0	1	BEAF	
Cc1nc(N2CCCC2)c(C)c(C)c1O	143859884	VCPAMQFEBNYADD-UHFFFAOYSA-N	206.289	2.313	0	1	BEAF	
Cc1cc(C)c2c(n1)N(CCN(C)C)CCC2	169336359	SCAIMPMPFVUIDH-UHFFFAOYSA-N	233.359	2.013	0	1	BEAF	
CC=Cc1cc(OC)c(OC)c2c1OCO2	2356433578	NOOJUIMBXKXPDX-UHFFFAOYSA-N	222.240	2.466	0	1	BEAF	
CC1=C[C@@H]2OC(=O)[C@H](O)[C@@H]2CCC(C)=CCC1	2356723975	YLFLRVPDURMLDO-FRRDWIJNSA-N	236.311	2.356	0	1	BEAF	
Oc1cc(O)cc(CCc2ccc(O)cc2O)c1	13340212	IEOZKGCYMAJAHS-UHFFFAOYSA-N	246.262	2.294	0	1	BEAF	biogenic,in-vivo
CC1=CC=C[C@@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	14452509	LIYWCRLSRYPRBF-CQDKDKBSSA-N	246.306	2.481	0	1	BEAF	
CC1(C)C=Cc2cc(CCO)ccc2O1	15119474	LYDCGGUVPCALHC-UHFFFAOYSA-N	204.269	2.406	0	1	BEAF	
O[C@](c1ccc(F)cc1)(c1cncnc1)C1CC1	28769108	SITVKQLSCKELFI-CQSZACIVSA-N	244.269	2.262	0	1	BEAF	
CC1=CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	169640706	PSZWLNHNIMHQNE-QFILMLMFSA-N	248.322	2.355	0	1	BEAF	
CC(C)(O)[C@H]1CC[C@@]2(C)CC(=O)CC[C@@H]2O1	15148507	KAYPVDMYTBBFGJ-MDZLAQPJSA-N	226.316	2.064	0	1	BEAF	
CC(=O)O[C@H]1c2ccccc2C=[N+]([O-])C1(C)C	27557116	QPOZZORBOCMGHT-LBPRGKRZSA-N	233.267	2.012	0	1	BEAF	
Cc1ccnc([C@H]2CCCN2C(=O)C(C)C)n1	72187522	AYYSFSRUWLDRCH-LLVKDONJSA-N	233.315	2.105	0	1	BEAF	
N=C(N[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100653393	BUMBJLLNFQQQKG-LRRLDJKKSA-N	247.386	2.478	0	1	BEAF	
Nc1cc(-c2c[nH]c3cnccc23)ccn1	143032455	HRURYUOFKIWBSQ-UHFFFAOYSA-N	210.240	2.207	0	1	BEAF	
CCCCOc1cccc(N2CCC(=O)N2)c1	169344324	LOEDCGHCAGJGEO-UHFFFAOYSA-N	234.299	2.107	0	1	BEAF	
CCc1cc(Cl)ccc1[C@H]1COC(N)=N1	169698886	QMJCJXYDQQSDCX-SNVBAGLBSA-N	224.691	2.288	0	1	BEAF	
C[C@@H]1CC(=O)NC(=O)N1c1ccc(Cl)cc1	222555754	MXTRKXKBSLBBRP-SSDOTTSWSA-N	238.674	2.175	0	1	BEAF	
c1cnc2ccc(N3CCN4CC[C@H]3C4)cc2c1	653703921	FDOUEKYNPAIBOS-AWEZNQCLSA-N	239.322	2.129	0	1	BEAF	
CC1=CC[C@](C)([C@]2(C)CCC(=O)O2)C[C@H]1O	2356325794	ZZSQTJIXLRIEOU-WXHSDQCUSA-N	224.300	2.189	0	1	BEAF	
COC1=C(O)[C@H]2C(=O)c3ccccc3O[C@@H]2C=C1	2356726369	YWYJGJHKQINZGN-ZYHUDNBSSA-N	244.246	2.232	0	1	BEAF	
Nc1scc[n+]1Cc1cccc2cccnc12	3169709	RQZYYEWIKRSPEM-UHFFFAOYSA-O	242.327	2.214	0	3	BEAF	
CN1CCC([C@H]2Cc3ccccc3C2=O)CC1	13449592	MYHFJXQJXDZOAD-CQSZACIVSA-N	229.323	2.383	0	1	BEAF	
Cc1cc2nncn2nc1-c1cccc(F)c1	27653571	ADEUQOYBGAIHNI-UHFFFAOYSA-N	228.230	2.239	0	1	BEAF	
COC(=O)c1cc2c([nH]c3ncccc32)c(C)n1	28867749	WCOMZIJJEROAJF-UHFFFAOYSA-N	241.250	2.206	0	1	BEAF	
Cc1nc2cc3c(cc2nc1C)[C@@H]1CNC[C@@H]3C1	101033432	GZAHUQFGFBFMCD-QWRGUYRKSA-N	239.322	2.421	0	1	BEAF	
Cc1cccc(C)c1-n1c(=O)[nH]c2cccnc21	169316505	QRKQMWZGCSCOGV-UHFFFAOYSA-N	239.278	2.331	0	1	BEAF	
C/C(=C\COc1ccc(/C=C/CO)cc1)CO	238750417	HBYDSAUNWMQLKR-NQPRBDNZSA-N	234.295	2.010	0	1	BEAF	
O=C1CC[C@H]2c3c([nH]c4ccccc34)CCN12	1857754881	RNABACPUNNGDFF-LBPRGKRZSA-N	226.279	2.388	0	1	BEAF	
CCC[C@H](O)CC(=O)CCc1cccc(O)c1	1911583018	QWVLPPHMRGWFBL-LBPRGKRZSA-N	236.311	2.445	0	1	BEAF	
CC1=C2[C@H](C=C3CCC[C@H](C)[C@]3(C)[C@H]2O)OC1=O	2356588514	XGWYTVVEGPJXCK-BHCNVRCUSA-N	248.322	2.356	0	1	BEAF	
N/N=c1\sc2ccccc2n1-c1ccccc1	13110744	NGMOJVZACRXMRT-SQFISAMPSA-N	241.319	2.466	0	3	BEAF	
c1ccc([C@H]2OC[C@H]([C@@H]3CCCCN3)O2)cc1	5934457	XKGUUISNOPCNKA-MJBXVCDLSA-N	233.311	2.243	0	1	BEAF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1CN2Cc1ccccc1	26278677	CEYKSYHOKKXLMF-RBSFLKMASA-N	245.322	2.213	0	1	BEAF	
CCc1ccc(OC(C)=O)c(OC(C)=O)c1	34284044	ZOXATXRUISPBNC-UHFFFAOYSA-N	222.240	2.100	0	1	BEAF	
CC(C)NC(=S)N1CCC(c2ccccc2)=N1	103194652	GGZXYONABFBNKP-UHFFFAOYSA-N	247.367	2.379	0	1	BEAF	
Cn1c(O)c(Cc2ccccc2)c(N)nc1=S	253632843	CSANUJVJWJIKPK-UHFFFAOYSA-N	247.323	2.028	0	1	BEAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Cl)cc2[nH]1	587234259	DJEYSOJYDSWISH-JGVFFNPUSA-N	249.701	2.066	0	1	BEAF	
CC(C)[C@@H]1Cc2[nH]c(=S)[nH]c(=O)c2[C@H](C)O1	95569230	NUCSBSXDWPFSRK-XPUUQOCRSA-N	240.328	2.091	0	3	BEAF	
O=C(O)[P@@](=O)(O)Oc1ccc2c(c1)CCC2	6567532	FCEYNDZHHCDFGQ-UHFFFAOYSA-N	242.167	2.418	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CC[C@H]1N2C	13555440	ODWJKBSYGHJPOP-CRWXNKLISA-N	245.322	2.036	0	1	BEAF	
Cc1c2c(cc3c1CC(C)(C)C3=O)C(=O)OCC2	14619658	VUAIYBIBQXIJKV-UHFFFAOYSA-N	244.290	2.473	0	1	BEAF	
Nc1ccc2c(c1)N[N+](=O)c1cc(N)ccc1C2	17326711	WXJWKMZUAFLJJB-UHFFFAOYSA-N	241.274	2.193	0	1	BEAF	
NC(=O)c1ccc2nc(C3=CCCC3)[nH]c2c1	586884136	OEYMXEIHWHJTRU-UHFFFAOYSA-N	227.267	2.229	0	1	BEAF	
C[C@@H]1CC=CC[C@H]1c1nc2c(O)ncnc2[nH]1	587970455	HTSDYCRZURBCPN-HTQZYQBOSA-N	230.271	2.128	0	1	BEAF	
NC[C@@H]1C[C@H]1c1cc(F)c(F)cc1OCCF	653709009	HTHFUEHZZCBYGN-JGVFFNPUSA-N	245.244	2.375	0	1	BEAF	
COc1cc(OC)c2nc(C)c3c(c2c1)CNC3	2578047	SJFNASJMELSMQC-UHFFFAOYSA-N	244.294	2.164	0	1	BEAF	
O=C(O)C[C@H]1CCCc2ccccc2[C@@H]1O	4475307	LVMKJEGBKLMTAR-ZWNOBZJWSA-N	220.268	2.147	0	1	BEAF	
C[C@@]12CCCC(CO)=C1C(=O)O[C@H]2c1ccoc1	15217818	WIVNSULEOZPIDB-GXTWGEPZSA-N	248.278	2.357	0	1	BEAF	
CC[C@H](C)NC(=O)Cc1cn(C)c2ncccc12	65155931	SQRKGHYOVIMVQR-JTQLQIEISA-N	245.326	2.031	0	1	BEAF	
O=C(O[C@@H]1C[C@@H]2CCC[C@@H]1N2)C1CCCCC1	100834443	MITFBVJTVLMZJU-RWMBFGLXSA-N	237.343	2.393	0	1	BEAF	
CC(C)C1=NN=C[C@H]1C1C[C@@H]2CC[C@@H](C1)N2	101871185	CZOVNUICRFQWIP-SRVKXCTJSA-N	219.332	2.230	0	1	BEAF	
O=C(O)C[C@H](O)CCCCCCCCCCO	219961219	QKFYXWQWAMGHHJ-GFCCVEGCSA-N	246.347	2.325	0	1	BEAF	in-vitro
C[C@H](F)[C@H](N)c1nc2c(F)cnc(Cl)c2[nH]1	587125192	ROORFXFNGMPSMU-UCORVYFPSA-N	246.648	2.108	0	1	BEAF	
CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccn1	1857596090	YIUDIFPFHAOQNN-LLVKDONJSA-N	231.299	2.387	0	1	BEAF	
CO[C@@H](c1ncc(CC(C)C)[nH]c1=O)C(C)C	2356803980	XQDFUPVITSTOSR-GFCCVEGCSA-N	238.331	2.312	0	1	BEAF	
CCC(=O)NCC[C@@H]1CCc2ccc(O)cc21	13491257	VSEXOFSASGWWMH-NSHDSACASA-N	233.311	2.338	0	1	BEAF	
CN1C(=O)CC[C@@H]2c3ccc(F)cc3CC[C@@H]21	13861370	YPMSVDVECSNPIS-OLZOCXBDSA-N	233.286	2.476	0	1	BEAF	
COc1ccc2c(c1)[C@H]1OC(=O)N[C@@H]1CCC2	26638119	YXWDPYMFXIOIGS-VXGBXAGGSA-N	233.267	2.181	0	1	BEAF	
CC(C)C[C@H]1Cc2c[nH]nc2-c2c[nH]nc21	28131969	RLYJZQKMTLQQIR-QMMMGPOBSA-N	216.288	2.486	0	1	BEAF	
Cc1cc(-c2cc[n+](C)cc2)ccc1O	29135504	SMJQUANITFUAKT-UHFFFAOYSA-O	200.261	2.192	0	1	BEAF	
Nc1ccc(-c2ccc3ccnc(N)c3c2)cn1	45202661	XXJJOTUTSBUDIJ-UHFFFAOYSA-N	236.278	2.461	0	1	BEAF	
O[C@@H]1c2ccccc2[C@H]2N[C@H]1c1ccccc12	100649078	IMCJXWYFNKLZSJ-SOUVJXGZSA-N	223.275	2.467	0	1	BEAF	
C[C@]12N[C@@](O)(Cc3ccccc31)c1ccccc12	100649273	QXTJCDWOZBLHNY-JKSUJKDBSA-N	237.302	2.255	0	1	BEAF	
CC(C)C(=O)c1c(O)oc2ccccc2c1=O	103621694	SWVFSTQDJXDZLM-UHFFFAOYSA-N	232.235	2.337	0	1	BEAF	
N[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]5[C@H]3C[C@H]2[C@@H]5[C@@]41c1ccccc1	195030505	OPWWFTVBORMGFH-GZPOAYHGSA-N	237.346	2.413	0	1	BEAF	
C1CN[C@@H]2[C@@H](C1)C[C@H]1C[C@@H]2CN2CCCC[C@H]12	238748003	PCTYDEAPIWWHMV-VQJWOFKYSA-N	234.387	2.249	0	1	BEAF	
CC(C)(Cl)c1nc2c(N)ccnc2[nH]1	587007344	CLFIMIUEEOIQNT-UHFFFAOYSA-N	210.668	2.014	0	1	BEAF	
CC[C@H](C)c1nc2cncc(OC)c2[nH]1	587955620	JXSFAMKXZJECOE-ZETCQYMHSA-N	205.261	2.480	0	1	BEAF	
Cc1cnc2[nH]c(C[C@H]3CCC(=O)[C@H]3C)nc2c1	587961457	FZVGONIUROPNCM-VHSXEESVSA-N	243.310	2.424	0	1	BEAF	
CC=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C	2356620775	FCTVAZHNKONSMQ-IUCAKERBSA-N	210.273	2.109	0	1	BEAF	
C[C@@H](C(=O)O)c1cccc(C(=O)c2ncco2)c1	28711083	XNIOGTVTEKJZOM-MRVPVSSYSA-N	245.234	2.094	0	1	BEAF	
CC(=O)Oc1ccc(-c2cnco2)cc1	299840131	UPPMHTIWYBEZFY-UHFFFAOYSA-N	203.197	2.267	0	1	BEAF	
CC1(C)OC(=O)C[C@@H]1c1nc2cccc(O)c2[nH]1	586910328	OMVNPSSYGYOSEE-SSDOTTSWSA-N	246.266	2.078	0	1	BEAF	
CC[C@@H](O)CCC=C[C@@H](C)CC(=O)OC	2356611592	CALVKRPXUXOBQH-GHMZBOCLSA-N	214.305	2.293	0	1	BEAF	
C[C@H]1c2[nH]c3c(O)cccc3c2CCN1C	2356661162	ZTTDCYFRTLWVJV-QMMMGPOBSA-N	216.284	2.422	0	1	BEAF	
Cc1ccc(N2C(=O)c3ccccc3[C@H]2O)nc1	4915591	IOFPIPAAYHPSKO-CYBMUJFWSA-N	240.262	2.041	0	3	BEAF	aggregator
COC1=C/C(=C\N=O)NC(c2ccccn2)=C1	13382338	IPIFYDJKEIWQCW-CMDGGOBGSA-N	229.239	2.164	0	1	BEAF	in-vitro
CN1CCC2(CC1)CO[C@H](c1ccccc1)O2	27977801	YHJZXQCAWNKDMX-ZDUSSCGKSA-N	233.311	2.196	0	1	BEAF	
Cc1cccc2c1C(N)=N[C@H](C1CCC1)N2	29055779	IIVDXXYINPJHPU-CYBMUJFWSA-N	215.300	2.252	0	1	BEAF	
CN1C(=O)CC[C@H]2c3ccc(F)cc3CC[C@@H]21	40639749	YPMSVDVECSNPIS-STQMWFEESA-N	233.286	2.476	0	1	BEAF	
Cc1cccc(OCCCN[C@@H](C)CO)c1C	143108376	JVKWYIOKIHSFDG-LBPRGKRZSA-N	237.343	2.043	0	1	BEAF	
Nc1ccc(/C=C/c2nc3ncc[nH]c-3n2)cc1	587251512	HPDHAMWFHHAGJG-ZZXKWVIFSA-N	237.266	2.057	0	1	BEAF	
O=C1Nc2ccccc2N/C1=C/Br	957560925	YQYRCIYARHWZSY-VMPITWQZSA-N	239.072	2.287	0	1	BEAF	
O=C(c1cc2ccccc2[nH]1)N1O[C@@H]2C=C[C@H]1C2	61943175	RLJHSNIDGKRGLC-WDEREUQCSA-N	240.262	2.252	0	3	BEAF	
CC[n+]1cccc2c1CC[C@H]1CC[C@@H](O)C[C@H]21	26270703	YJWXSCWKVFHACU-BZPMIXESSA-N	232.347	2.185	0	1	BEAF	
CCN(CC)C(=O)n1oc(=O)c(C(C)C)c1C	26846415	GVAVCKQEKDSVRF-UHFFFAOYSA-N	240.303	2.183	0	1	BEAF	
CCOC(=O)/C=C/N1CCCCCCCC1=O	1857636419	UZQSAWIPNBNPIU-PKNBQFBNSA-N	239.315	2.246	0	1	BEAF	
C[C@@]12CCC[C@H](O1)[C@@H]([C@H](O)c1ccccc1)O2	102668422	JJWNLKQBUCLMFF-RFQIPJPRSA-N	234.295	2.404	0	3	BEAF	
COc1c2ccoc2cc2cc(CO)oc(=O)c12	13408191	KFOFBVHBCDBMPK-UHFFFAOYSA-N	246.218	2.040	0	1	BEAF	endogenous,in-man
CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CCC2	13492234	SWNAPNLHVDTIHF-CYBMUJFWSA-N	248.326	2.473	0	1	BEAF	
COC(=O)c1cc(O)c2c(c1)C=CC(C)(C)O2	14447808	AJGXTMLYNUPYFX-UHFFFAOYSA-N	234.251	2.363	0	1	BEAF	biogenic,in-vitro
COc1cc([C@@H]2CCCN2C)ccc1O	28108456	MKNJAVPDWZKCHO-JTQLQIEISA-N	207.273	2.168	0	1	BEAF	
Cc1cccc(OC[C@@H](O)[C@@H](C)NC(C)C)c1	28767518	OZEUAEOWIJXINK-TZMCWYRMSA-N	237.343	2.121	0	1	BEAF	
O=C(O)CCc1ccc([C@@H]2CCO2)cc1	84845432	HCNFYKLQVOSADJ-NSHDSACASA-N	206.241	2.165	0	1	BEAF	
CN1CC[C@]23CCC[C@@H]1[C@H]2Oc1c(O)cccc13	100685684	NEEUHMCLVMVASY-DFBGVHRSSA-N	245.322	2.279	0	1	BEAF	
C/C=C1\[C@@H]2C=C(C)C[C@]1(O)c1ccc(O)nc1C2	101202569	VLDJFPSKQVMQSE-DHGMEZGQSA-N	243.306	2.443	0	1	BEAF	
COc1cc(N[C@@H](C)CCN)c2ncccc2c1	169322701	ZBNVUTPGZIDATC-JTQLQIEISA-N	245.326	2.393	0	1	BEAF	
CC(=O)OCCc1ccc(O)c2ncccc12	169332807	NEZOWNWJUKFIGM-UHFFFAOYSA-N	231.251	2.046	0	1	BEAF	
CCNC(=O)CCc1nc2cc(C)cc(C)c2[nH]1	587229753	CKXARCKOGRSUER-UHFFFAOYSA-N	245.326	2.248	0	1	BEAF	
CC(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1	587255352	LVOQNGFVLLXUDN-UHFFFAOYSA-N	243.310	2.045	0	1	BEAF	
CC(=O)c1c(O)cc(C)o/c1=N\Cc1ccco1	617971378	OZJBXVOBRWUNSF-YPKPFQOOSA-N	247.250	2.190	0	1	BEAF	
CN(C)CC[C@@H]1C[C@H]2O[C@@H](Cc3ccccc32)O1	1772625336	JQQBUOAMFHBJIU-YUELXQCFSA-N	247.338	2.367	0	1	BEAF	
COc1ccc2cc(C3=NCCN3)ccc2c1	13805905	PLLMNAUFJLXBDJ-UHFFFAOYSA-N	226.279	2.198	0	1	BEAF	
c1cnc2c(c1)[C@@H](Cn1ccnc1)CCC2	13808184	JFGSPJCAHNGXLH-LLVKDONJSA-N	213.284	2.398	0	1	BEAF	
CC1=C2C(=CC1)[C@](C)(O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]21	14453944	BXBCLQRTBGRRDB-LHAYTIOMSA-N	248.322	2.356	0	1	BEAF	endogenous,in-man
O=C1Nc2ccc(Cl)cc2[C@]12OCCS2	25965435	WLGQOYSRXRIQBG-SNVBAGLBSA-N	241.699	2.208	0	1	BEAF	in-vitro
CC(C)=CCOc1ccc(C(=O)O)cc1O	28890761	FBBAYOCRDXGHPN-UHFFFAOYSA-N	222.240	2.435	0	1	BEAF	
COC[C@H](COc1cccc(C)c1)NC(C)C	169332486	RHRUQMKLQAWIIV-CYBMUJFWSA-N	237.343	2.387	0	1	BEAF	
O=C1C2=C(OC3=CC=CC[C@H]13)C([N+](=O)[O-])=CCC2	220470724	LDKIMXQNFXVIQF-QMMMGPOBSA-N	245.234	2.254	0	1	BEAF	
COc1c2cc3c(cc2nn1C(C)C)OCO3	299836569	NNOMKKKYJOZSSJ-UHFFFAOYSA-N	234.255	2.355	0	1	BEAF	
OCc1cccc(-c2nc3cccc(O)c3[nH]2)c1	586894693	BFPRHFYAMLOQQE-UHFFFAOYSA-N	240.262	2.428	0	1	BEAF	
Cc1ccc2nc([C@@H](N)[C@H](C)F)[nH]c2c1	587123544	KKPWAIDNXKWVKN-XVKPBYJWSA-N	207.252	2.229	0	1	BEAF	
CCC[C@H]1CC=C[C@H](O)CCCC(=O)O1	897530	SQAZDQDTNRHIGZ-QWRGUYRKSA-N	212.289	2.189	0	1	BEAF	biogenic
CCO[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)O1	1636397	NJMBLMQLZWLRHO-ZYHUDNBSSA-N	235.283	2.215	0	1	BEAF	
C[C@H](C1CC1)n1cnc2c(NC3CC3)ncnc21	26950440	KJNZYCPOHXXWGD-MRVPVSSYSA-N	243.314	2.372	0	1	BEAF	
COc1cc2c3c(c1)O[C@H](C1CC1)[C@@H](C2)C3=O	587446295	BQCRSTYXGYIBOU-IINYFYTJSA-N	230.263	2.221	0	1	BEAF	
CCC=CC=CC=CC[C@@H](O)[C@@H](C)NC	2356423866	FBZBBGIIXCYNND-CHWSQXEVSA-N	209.333	2.424	0	1	BEAF	
CCCC(=O)[C@H]1CO[C@@]2(C)OC[C@H]1[C@@H]2C	2356742133	VFZKLWDDCYFTST-QFOLPQNPSA-N	212.289	2.001	0	1	BEAF	
CCN1CCc2cc(OC)c3c(c2[C@@H]1C)OCO3	13360214	QJJGMTYVMOHCEO-VIFPVBQESA-N	249.310	2.363	0	1	BEAF	biogenic
CN1C[C@@H]2Oc3cc(O)ccc3[C@@]23CCC[C@H]1C3	253688518	QDIFHGMUGAIVEJ-LKTVYLICSA-N	245.322	2.279	0	1	BEAF	
CCCCCCc1cnc2c(N)nccn12	1857562490	QKRFCSVGKPSUGR-UHFFFAOYSA-N	218.304	2.434	0	1	BEAF	
O=Cc1c[nH]c2cc(Br)c(O)cc12	13379626	JNNHOMADZPJFMA-UHFFFAOYSA-N	240.056	2.449	0	1	BEAF	biogenic
Cc1nnc2ccc(-c3cccc(F)c3)nn12	27652676	GJKVXLXMRYXYJW-UHFFFAOYSA-N	228.230	2.239	0	1	BEAF	
CN1CCN(C)[C@@H](C23CC4CC(CC(C4)C2)C3)C1	28817672	MZTNGIAWUSMLEO-IBHBGHMQSA-N	248.414	2.449	0	1	BEAF	
COc1ccnc2[nH]cc(-c3ccncn3)c12	29135005	DTOLBYZPXCACLH-UHFFFAOYSA-N	226.239	2.029	0	1	BEAF	
CC(=O)Nc1ccc2nc(F)ccc2c1	43067361	FHXXSLLQSRCBHP-UHFFFAOYSA-N	204.204	2.332	0	1	BEAF	
Cc1ccc2c(Cn3ccnc3)ccc(O)c2n1	337775172	XCEKQNBOABFJLY-UHFFFAOYSA-N	239.278	2.494	0	1	BEAF	
Oc1nncc2nc(C3(F)CCCCC3)[nH]c12	587132240	NYRDJIGJRYERFT-UHFFFAOYSA-N	236.250	2.187	0	1	BEAF	
Cc1cc2nc(/C=C/C=C\C(=O)O)[nH]c2c(C)n1	587966797	DOBSXMBPGYYKAQ-UZNMPDEFSA-N	243.266	2.229	0	1	BEAF	
Cc1sc2c(c1C)COCc1nnc(C)n1-2	1857554398	DUOGROUHRZVOIW-UHFFFAOYSA-N	235.312	2.284	0	1	BEAF	
C[C@@]12C[P@@](=O)(O)C[C@@H]1C2(Cl)Cl	1637798	YEONZVOQHFKRQB-CRCLSJGQSA-N	215.016	2.080	0	1	BEAF	
O=C1CCCCCN(c2ccccc2)N1	28767103	MCGMSTOBPCOVKL-UHFFFAOYSA-N	204.273	2.098	0	1	BEAF	
CCN1CCO[C@H]2c3cc(OC)ccc3CC[C@H]21	29392753	OAKLFHJAYUJWKR-CABCVRRESA-N	247.338	2.403	0	1	BEAF	
C[C@@H](N=O)c1cn2c3c(cccc13)C(=O)NCC2	169718383	TUBBIRIVBVCBIU-MRVPVSSYSA-N	243.266	2.212	0	1	BEAF	
CCCCCC[C@H]1OC(=O)[C@H]2[C@H](C)C(=O)O[C@H]21	238783353	GYNBJTQSZUKTMJ-VLEAKVRGSA-N	240.299	2.060	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C1=COCC1)O2	587412107	LYJJBKVTJCQMIK-CYBMUJFWSA-N	245.278	2.215	0	1	BEAF	
O=C(O)c1ccnc(Cc2ccccc2)c1O	1857772952	SDTKIIXWCJTZHN-UHFFFAOYSA-N	229.235	2.076	0	1	BEAF	
CC=CC=C1C=Cc2c(C(=O)OC)coc(=O)c21	2356487180	RFUJEBHESHKXKW-UHFFFAOYSA-N	244.246	2.413	0	1	BEAF	
O=c1ccc2ccc(Cn3ccnc3)cc2o1	13586720	HXFIMHPPOABVMO-UHFFFAOYSA-N	226.235	2.038	0	1	BEAF	in-vivo
COc1cc(O)cc2c1-c1c(O)cccc1[C@H]2O	15217120	QUSSBVKWUXTCFI-CQSZACIVSA-N	244.246	2.169	0	1	BEAF	
Oc1nc2nonc2nc1-c1cccc(Cl)c1	26840781	HJLDBHOBYNIVDU-UHFFFAOYSA-N	248.629	2.039	0	1	BEAF	
O=C(O)c1c(O)coc1Nc1ccccc1	199796657	WRXYVEQGHZKDOM-UHFFFAOYSA-N	219.196	2.427	0	1	BEAF	
C[C@H](F)[C@H](N)c1nc2cccc(F)c2[nH]1	587124342	NHBKWWFCLRGBRA-XNCJUZBTSA-N	211.215	2.060	0	1	BEAF	
CC(C)=CCCc1ccc2c(O)nc(O)nc2n1	587561293	NGOQWNRBHROYDA-UHFFFAOYSA-N	245.282	2.335	0	1	BEAF	
N=C(N)Nc1ccc(-c2ccccc2)cn1	1857630729	HAKUAYJMNJINLI-UHFFFAOYSA-N	212.256	2.054	0	1	BEAF	
CCC[C@H](O)CC=CC[C@@H]1OC(=O)C[C@@H]1C	2356721890	RIJOBLHGDPBGDU-SRVKXCTJSA-N	226.316	2.435	0	1	BEAF	
CCc1nccc2nc3[nH]c(=O)sc3cc12	13741974	SYIKTXWEFLVUST-UHFFFAOYSA-N	231.280	2.095	0	1	BEAF	
CCCCCOc1cccc2nc(N)nc(N)c12	28971463	QLDDFFYKFOOFLW-UHFFFAOYSA-N	246.314	2.363	0	1	BEAF	
C=C/C(C)=C\[C@@]1(C)SC(=O)[C@H](C)C1=O	169717866	IKJRVRCIDNWYPZ-RUMSFHRZSA-N	210.298	2.356	0	1	BEAF	
COC(=O)/C=C/C[C@@H](O)/C=C/c1ccccc1	238789795	VUILPHNRZJUSCY-LYITZRKNSA-N	232.279	2.180	0	1	BEAF	
Cc1ccnc2[nH]c([C@H]3CC[C@@H](O)CC3)nc12	586896860	RTZNFDAUGJTVPJ-AOOOYVTPSA-N	231.299	2.285	0	1	BEAF	
CC(C)(C)c1ccc2nc([C@@](C)(N)CO)[nH]c2c1	1857596980	YWRJRDVPJPUXJJ-AWEZNQCLSA-N	247.342	2.027	0	1	BEAF	
CCCCCC1=C(O)C(=O)N2CCC[C@@H]12	1857767821	ALLGLORHJFKEBI-JTQLQIEISA-N	209.289	2.383	0	1	BEAF	
C[C@H]1CCCCCC[C@H](O)C=CC(=O)O1	2356416155	KANOICQRSIXTJU-QWRGUYRKSA-N	212.289	2.189	0	1	BEAF	
C[C@H](CO)CCOc1ccc(C=CCO)cc1	2356550918	VMNOPCJJVMEHIS-LBPRGKRZSA-N	236.311	2.089	0	1	BEAF	
CC1=C[C@H](O)[C@@H]2[C@H](CC=CCC1)OC(=O)[C@@H]2C	2356644612	MOVAKQWDALUUQI-MROQNXINSA-N	236.311	2.211	0	1	BEAF	
C1=NC[C@H](C[C@]23CCc4ccccc4[C@H]2C3)N1	13862125	UBVJBBCZXIOSMF-CFVMTHIKSA-N	226.323	2.497	0	1	BEAF	
CN(C)c1ccc(CCN2CCCC2)cc1	29131445	SXWQIFSKOIOIBA-UHFFFAOYSA-N	218.344	2.391	0	1	BEAF	
c1cncc(N2CCC(Cc3c[nH]cn3)CC2)c1	53297145	HJMOJAYWRPHDES-UHFFFAOYSA-N	242.326	2.264	0	1	BEAF	
Oc1ccc2nc(C3=COCC3)[nH]c2c1	586912600	IUEYPEMMOBQKCG-UHFFFAOYSA-N	202.213	2.030	0	1	BEAF	
CO/C(=C\c1ccc(O)c(Cl)c1)C(=O)O	1911572921	FWXXVRALELLJRZ-UITAMQMPSA-N	228.631	2.118	0	1	BEAF	
CC=C1C[C@H]2CNc3ccccc3C(=O)N2C1	2356484376	RGXMIGRSOBLYSW-NSHDSACASA-N	228.295	2.273	0	1	BEAF	
COc1cc2c(cc1OC)/C(=C/N=O)NC=C2	104031755	ABFYXUDTGBWCTF-YFHOEESVSA-N	232.239	2.343	0	3	BEAF	
COc1c(C)c(O)c2c(=O)cc(C)oc2c1C	15118039	IMLZUQFBLSFYFB-UHFFFAOYSA-N	234.251	2.432	0	1	BEAF	
COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCCN1	28227809	WJZNCJIOIACDBR-ZIAGYGMSSA-N	247.338	2.394	0	1	BEAF	
Cc1cc2c(o1)c(C)cc1c(CO)cc(=O)[nH]c12	49035716	DEHPUURHPFTDSP-UHFFFAOYSA-N	243.262	2.383	0	1	BEAF	
NC[C@@H]1C[C@@H]1c1c(OCCF)ccc(F)c1F	653699281	VBCVONRUQDSTNF-YUMQZZPRSA-N	245.244	2.375	0	1	BEAF	
C[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)O)C1	1857643932	QGAODQMXOPDFLY-JZKMBYMZSA-N	238.327	2.451	0	1	BEAF	
COC(=O)C=Cc1c(CC=C(C)C)ncn1C	2356380586	LFPQYOYKAPGCGM-UHFFFAOYSA-N	234.299	2.115	0	1	BEAF	
CC1=CC[C@H](CO)C(C)=C[C@H]2COC(=O)C2=CC1	2356639210	IEQCBKLSPIEMGL-OLZOCXBDSA-N	248.322	2.381	0	1	BEAF	
C[C@@H]1CC=CCC[C@H](O)CCCC(=O)O1	2356848532	PFYIIATUFRENPK-MNOVXSKESA-N	212.289	2.189	0	1	BEAF	
C/C=C/C=C/CC1=C(CC(C)=O)C(=O)OC1	15274143	HEJVKIACUKWGNA-VNKDHWASSA-N	220.268	2.341	0	1	BEAF	
O=C(c1ccc([C@H]2CCCN2)s1)N1CC=CC1	23431638	WJJKPXRSONJDHE-SNVBAGLBSA-N	248.351	2.185	0	1	BEAF	
Cc1cc(/C=C2/CN3CCC[C@H]2C3)on1	27549713	ARZOYSBDVRQNMW-OYUORYAFSA-N	204.273	2.092	0	1	BEAF	
CC[C@@H](Cc1ccc(SC)cc1)NC=O	49807445	NFMVEFOUYGHBKE-NSHDSACASA-N	223.341	2.476	0	1	BEAF	
CN1C(=O)COc2cc(-c3cccnc3)ccc21	115278657	HVTJRSDRQJFKSG-UHFFFAOYSA-N	240.262	2.104	0	1	BEAF	
O=C(O)C[C@@H]1c2ccccc2N=C2CCCN21	238744722	VLDUIJLXHYAIPZ-LLVKDONJSA-N	230.267	2.342	0	1	BEAF	
CC(=O)NCCc1cnc2cccc3c2c1CC3	587213307	QIJYKLTXVSRHES-UHFFFAOYSA-N	240.306	2.012	0	1	BEAF	
O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1ccccc1	1728178	AGMYGUKZAHBZSD-KBPBESRZSA-N	245.322	2.328	0	1	BEAF	biogenic
N[C@H](C/C=C/c1ccccc1)Cc1c[nH]cn1	29401868	JQCKGYNRROHKNT-WXJAXGNASA-N	227.311	2.383	0	1	BEAF	
c1nc(COC[C@@H]2C[C@H]3CC[C@@H]2C3)c[nH]1	40460450	XKIJLFDRWKVEML-AXFHLTTASA-N	206.289	2.363	0	1	BEAF	
CCC(C)(C)[C@@H]1CCc2nc(N)nc(N)c2C1	45187611	HYTLJJPISCCVOL-MRVPVSSYSA-N	234.347	2.182	0	1	BEAF	
N[C@]1(Cc2ccccc2)C(=O)Nc2ccccc21	90661524	DEVRQGOGFHAWRK-HNNXBMFYSA-N	238.290	2.035	0	1	BEAF	
CC1(C)COC2(C[C@@H]3C[C@H](CO)C[C@@H]3C2)OC1	169352483	KKIUSKUADKRJSK-CNDDSTCGSA-N	240.343	2.184	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCO[C@@H]1C)O2	587407163	AKSCVOKKLVRYAU-OTYXRUKQSA-N	247.294	2.090	0	1	BEAF	
Cc1cccc(-c2cccc3nc(=N)[nH]n23)c1C	1857548883	PSFKDWBPZFTDND-UHFFFAOYSA-N	238.294	2.426	0	1	BEAF	
C[C@H]1O[C@H]2O[C@H]1CCc1cccc(O)c12	2356443537	ORAZICTVJWVQCF-VHRDEZTHSA-N	206.241	2.141	0	1	BEAF	
CCC[C@@H]1C[C@H](O)C=CCCCC(=O)O1	2356648590	IWZXZFNLDPFUKQ-GHMZBOCLSA-N	212.289	2.189	0	1	BEAF	
CC[C@@H]1[C@H]2Cn3c(nc4ccccc43)[C@H]1N(C)O2	254071136	QEUYHXLQEGISHX-WQAKAFBOSA-N	243.310	2.363	0	3	BEAF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@@H](O)C1=CC[C@@]12C	5741640	TUPBJUPCUBTDSL-FOESWLAZSA-N	222.328	2.111	0	1	BEAF	
O=C(O)[C@@H](c1ccccc1)[C@@H]1CCCC[C@H]1O	17312077	OYCGDTUIPZFBRJ-UPJWGTAASA-N	234.295	2.406	0	1	BEAF	
CCc1ccc(O[P@](=O)(O)[C@H](C)N)cc1	49087910	CTNOSOOBTKOPEM-MRVPVSSYSA-N	229.216	2.118	0	1	BEAF	
CC(=O)n1nnc2c(Cl)c3ncccc3cc21	73221778	RJYQLBSKDCOAQO-UHFFFAOYSA-N	246.657	2.293	0	1	BEAF	
CC1(C)OC(=O)C(C(N)=S)=C1c1ccccc1	103252067	NXULVAZHOUJIBI-UHFFFAOYSA-N	247.319	2.062	0	1	BEAF	
CC[C@H]1OCCC[C@H]1c1nc2c(N)ccnc2[nH]1	586908177	BXMOTXCDALQCJG-PSASIEDQSA-N	246.314	2.213	0	1	BEAF	
CSCC(C)(C)c1nc2cc(=N)[nH]cc2[nH]1	586969074	NBDKRRXWZJHMGO-UHFFFAOYSA-N	236.344	2.011	0	1	BEAF	
COc1ccc2c(c1OC)C[C@@H](NC(C)C)C2	29221951	PZAIVDRTXMLAJV-NSHDSACASA-N	235.327	2.169	0	1	BEAF	
COc1ccc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1	101031447	CAONSCPWSFMLMS-GHMZBOCLSA-N	240.306	2.418	0	1	BEAF	
CC1=CC(C)(C)NC(=S)N1C[C@@H]1CCCO1	103203292	BININYBVTDVHBA-JTQLQIEISA-N	240.372	2.038	0	1	BEAF	
CC[C@H](C)[C@]1(C)c2c(cnn2C)CCN1C	963954806	LVLWFLRKARTCMY-GXFFZTMASA-N	221.348	2.169	0	1	BEAF	
Cc1ccccc1NCC(=O)Nc1cccnc1	1857603662	DPXFDBPGWVOZET-UHFFFAOYSA-N	241.294	2.441	0	1	BEAF	
CCCCC[C@@H](O)C[C@H]1CCC(=O)O1	13461006	GNPDQWWIALTIDQ-NXEZZACHSA-N	200.278	2.023	0	1	BEAF	
NC[C@@H]1C[C@H]1c1cc(F)ccc1OCCF	299851195	BAIWDRUPXKLWRT-WCBMZHEXSA-N	227.254	2.236	0	1	BEAF	
Cc1cnc2[nH]c(C3=COCC3)nc2c1	586913049	KYVQCOVXXUDTIK-UHFFFAOYSA-N	201.229	2.028	0	1	BEAF	
Nc1ncnc2[nH]c(/C=C\c3ccsc3)nc12	587026816	XRBWDPWKUZMKQM-UPHRSURJSA-N	243.295	2.167	0	1	BEAF	
Fc1nc(Cl)ccc1-c1nc2cnncc2[nH]1	587178281	YWLWECRIZSZIII-UHFFFAOYSA-N	249.636	2.207	0	1	BEAF	
C[C@@H]1C(=O)Oc2ccc(Cl)cc2C1=O	957601964	HROZCHOWFQDNGE-YFKPBYRVSA-N	210.616	2.078	0	1	BEAF	
COc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1	1857760898	UPJNOSNPUZMBAI-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
CC(C)CCC[C@H](C)COS(=O)(=O)O	15119957	LICTUMJMBMBMQH-VIFPVBQESA-N	224.322	2.268	0	1	BEAF	in-vitro
NC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2	17378029	BKESXHFXVXCRRP-MROQNXINSA-N	213.280	2.078	0	1	BEAF	
BrC1=CC=C2NC=CC3=CC=N[C@@H]1[C@@H]32	31829648	BRKQTXFMIRVPGN-QWRGUYRKSA-N	249.111	2.275	0	1	BEAF	
CN1c2ccccc2C(=O)N2CCCCC[C@H]21	103201991	SYOHGTXKZYCMQI-ZDUSSCGKSA-N	230.311	2.479	0	1	BEAF	
CCOCCOc1ccc(C(=O)CC)c(O)c1	169344750	DBGCNVQZOWVVNS-UHFFFAOYSA-N	238.283	2.400	0	1	BEAF	
Cc1ccc(-n2cc([Si](C)(C)C)nn2)s1	195503064	RJNPFSLAGKGXCS-UHFFFAOYSA-N	237.404	2.182	0	1	BEAF	
COc1ccc2nc(-c3csc(O)n3)[nH]c2c1	587017936	QCXAZHNUBYDZJK-UHFFFAOYSA-N	247.279	2.401	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc[nH]1)O2	587397078	RTOVOUJVHBILQV-NSHDSACASA-N	243.266	2.007	0	1	BEAF	
N[C@H](N=O)c1cccc(Br)c1	957574193	UHZRDQJTDIYTBM-SSDOTTSWSA-N	215.050	2.173	0	1	BEAF	
Oc1ccc(CCc2ccc(O)cc2O)c(O)c1	13377859	WKIFTWPZTZUMRN-UHFFFAOYSA-N	246.262	2.294	0	1	BEAF	biogenic,in-vivo
Cc1ncn2c(Nc3cccs3)nncc12	29406432	WIHUHVHGWLUHRL-UHFFFAOYSA-N	231.284	2.238	0	1	BEAF	
Cc1ccc(CCc2c[nH]c(=O)c(O)c2)cc1	206348477	MXHDBGXDNBNEPN-UHFFFAOYSA-N	229.279	2.174	0	1	BEAF	
CC(=O)c1cc2oc(C)cc(=O)c2c(O)c1C	238760575	STMCQKWQJHZTKS-UHFFFAOYSA-N	232.235	2.318	0	1	BEAF	
CCC(=O)n1ncc2ccc(Cl)cc2c1=O	587652148	LQENQFJQVHSXBI-UHFFFAOYSA-N	236.658	2.100	0	1	BEAF	
CC(C)(C)OC(=O)/C=C1/C(=O)Nc2ccccc21	1772630279	NRNUGLALXSCMDD-CSKARUKUSA-N	245.278	2.364	0	1	BEAF	
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)O[C@@H]3C	2356323119	IKZPOPLGUVSQHI-ZCFIWIBFSA-N	246.218	2.038	0	1	BEAF	
CC1=C[C@H](O)CC(C)(C)[C@H]1C=C[C@@H](C)O	2356643619	YTPJSSUCMUKHHN-WOPDTQHZSA-N	210.317	2.277	0	1	BEAF	
CCc1cc(CCc2ccccn2)c(=O)[nH]c1C	5847358	BZSUGNSPDPOGES-UHFFFAOYSA-N	242.322	2.426	0	1	BEAF	
C/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)O	26024664	VSNKCCQVUVXCFG-MBXJOHMKSA-N	239.658	2.058	0	1	BEAF	
CC(C)[C@H](N)[P@@](=O)(O)Oc1ccccc1	49073317	CYZYKWVIHYIFFS-SNVBAGLBSA-N	229.216	2.192	0	1	BEAF	
CCC[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)O	53093610	UOYNCBVFZFMRFY-SNVBAGLBSA-N	237.255	2.050	0	1	BEAF	
O=C(O)/C(=C/OP(=O)=O)c1ccccc1	64426406	WSMRUPUEYOBWRC-SOFGYWHQSA-N	226.124	2.217	0	1	BEAF	in-vivo
Cc1nccc2[nH]c(C[C@H](C)CCC(=O)O)nc12	587963200	QRHFFMLXUDMYSW-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
Nc1ccnc2[nH]c(C=C3CCC3)nc12	587965066	NAJCVPBKEKEWRA-UHFFFAOYSA-N	200.245	2.107	0	1	BEAF	
CC1(C)Cc2ccccc2N2CCNC[C@@H]21	1772642503	ZRWIQBUHNPOOGK-CYBMUJFWSA-N	216.328	2.047	0	1	BEAF	
C[C@@H]1CN2CC(C)(C)c3cccc(c32)CN1	1911574806	JHDOBWGFBFDSFC-SNVBAGLBSA-N	216.328	2.276	0	1	BEAF	
CC1=C[C@@H]2[C@H](O)[C@H]3OC(=O)C=C3C(C)(C)[C@H]2CC1	2356538078	QPSXGPKMLOFJDQ-NUZBWSBOSA-N	248.322	2.211	0	1	BEAF	
Cc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C	14764652	MKZOWDOHBBISIF-UHFFFAOYSA-N	222.240	2.317	0	1	BEAF	
Clc1cc2c(cn1)[C@]1(CC2)C[C@H]2CC[C@@H]1N2	28009427	KGAXYAAOVSKAEE-CDMKHQONSA-N	234.730	2.443	0	1	BEAF	
COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1	95558629	HXJNMJJXCIYGOW-UHFFFAOYSA-N	246.314	2.228	0	1	BEAF	
O=C(Oc1ccccc1)c1cccc(O)c1O	145744007	AQTQYIUNVPGYNL-UHFFFAOYSA-N	230.219	2.317	0	1	BEAF	
COc1ccc([C@@H]2CNC(=O)S2)cc1	238759858	BOSAOISWOJRKBD-VIFPVBQESA-N	209.270	2.193	0	1	BEAF	
O=NCc1ccc(-c2nc3cnncc3[nH]2)cc1	587190244	LJQZBTLLCYBSHQ-UHFFFAOYSA-N	239.238	2.286	0	1	BEAF	
C[C@H]1[C@H](C)c2cccc3c2N1CCNC3	1911584567	FNXSPNNLGYRBKE-UWVGGRQHSA-N	202.301	2.102	0	1	BEAF	
CCC1=C[C@](CC(=O)OC)(C(=O)O)CCC1	2356560558	VCYWIBJFGBKEAQ-GFCCVEGCSA-N	226.272	2.141	0	1	BEAF	
CC[C@@H](C)C(=O)[C@@H](C)c1cc(O)c(C)c(=O)o1	13373406	VVRGKRUUYORUTO-APPZFPTMSA-N	238.283	2.373	0	1	BEAF	biogenic
CO[C@@H]1CC(=O)c2c(C=O)cc(C)cc21	13462781	VNNRAAJVRAAXSH-LLVKDONJSA-N	204.225	2.081	0	1	BEAF	biogenic
CC[C@]1(C)[N+]([O-])=C(C)C(c2ccccc2)=[N+]1[O-]	19331182	RFRPZHVXVBVCNC-CYBMUJFWSA-N	232.283	2.097	0	1	BEAF	
COc1ccc2c(c1)[C@@H]1OC(=O)N[C@@H]1CCC2	26638130	YXWDPYMFXIOIGS-NEPJUHHUSA-N	233.267	2.181	0	1	BEAF	
CNCCOc1nc2ccsc2n2cccc12	40395544	IVEVEPJTEWCYEP-UHFFFAOYSA-N	247.323	2.147	0	1	BEAF	
CCOc1cc2oc(=O)ccc2cc1C(C)=O	64550061	YPWNHEXIUIFWSP-UHFFFAOYSA-N	232.235	2.394	0	1	BEAF	in-vivo
NC(=S)c1cc(Cc2ccccc2)ccn1	84847119	RLTGZHUQSPRKEQ-UHFFFAOYSA-N	228.320	2.307	0	1	BEAF	
CCNc1cc(NCC)cc(C(=O)OC)c1	200840493	QQZUJWCQIDPGJO-UHFFFAOYSA-N	222.288	2.337	0	1	BEAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2c(C)ccc(C)c2[nH]1	587235816	QEUJFYZSICLDMG-NXEZZACHSA-N	243.310	2.029	0	1	BEAF	
N[C@H](N=O)c1ccccc1OC(F)(F)F	957618010	FLUSHEGYPMPPGH-SSDOTTSWSA-N	220.150	2.309	0	1	BEAF	
Cc1cc(C)n(Cc2ccc([C@H](N)N=O)cc2)n1	957993475	WTXRQVOBJBLJSS-CYBMUJFWSA-N	244.298	2.272	0	1	BEAF	
CO[C@H]1CC(=O)O[C@H](C=Cc2ccccc2)C1	2356573750	ZPAJAUMVWJORSS-CHWSQXEVSA-N	232.279	2.420	0	1	BEAF	
C1CN[C@@H]2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1	2356824865	GZKGQRVPRXYFSZ-XLWJZTARSA-N	234.387	2.249	0	1	BEAF	
CCn1c(O)cc(C(F)(F)F)nc1=S	1393530	JDMNVONTMUKMTB-UHFFFAOYSA-N	224.207	2.357	0	3	BEAF	
Oc1ccc(Cn2cc[nH]c2=S)cc1F	13776329	KLQIKJGTTNJPKN-UHFFFAOYSA-N	224.260	2.439	0	1	BEAF	
CCC(=O)c1ccc(OCC(=O)O)c(C)c1C	66074057	JARJRBBNCJISNX-UHFFFAOYSA-N	236.267	2.360	0	1	BEAF	
COC(=O)C1=C(c2ccco2)C[C@H]2CC[C@@H]1O2	84602008	NPIGZCKXEPXDPK-KCJUWKMLSA-N	234.251	2.158	0	1	BEAF	
Cc1cc(C2=NOCc3ccccc32)on1	103188645	DLJXVGRCOLWHQW-UHFFFAOYSA-N	214.224	2.266	0	1	BEAF	
C[C@@H](O)Cc1nc2c(Cl)cnc(Cl)c2[nH]1	586890695	LVESNZKEUYRAAD-SCSAIBSYSA-N	246.097	2.188	0	1	BEAF	
Cc1cncc2nc(COC(F)(F)F)[nH]c12	587123040	GFYUHCNWBJMXNV-UHFFFAOYSA-N	231.177	2.303	0	1	BEAF	
CCC(CC)c1ccc2c(O)nc(O)nc2n1	587561597	SADMIQXITHXAHO-UHFFFAOYSA-N	233.271	2.340	0	1	BEAF	
O=C1C(O)=C(c2ccccc2)[C@@H]2CCCCN12	1857651571	WMRIVHGKKULDAJ-NSHDSACASA-N	229.279	2.350	0	1	BEAF	
Cc1cc(=O)oc2cc(OC(=O)N(C)C)ccc12	1759880	MOQLFWMGUFKVSV-UHFFFAOYSA-N	247.250	2.162	0	1	BEAF	
CN(C)Cc1c[nH]c2c(CCCO)cccc12	16052442	KKQDXWHOFSMCSA-UHFFFAOYSA-N	232.327	2.154	0	1	BEAF	in-vivo
O=c1cc[nH]c2cc(C(F)(F)F)cc(O)c12	27867978	NALZLEUWWHEZHS-UHFFFAOYSA-N	229.157	2.253	0	1	BEAF	
CCCC(=O)N[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@H]24)[C@@]1(C)[C@H]35	254224428	PBKXDKBOHVPXKQ-AOBWXNAJSA-N	245.366	2.439	0	1	BEAF	
Cc1cccc2nc(C[C@@H](C)N(C)C)[nH]c12	587189265	AOAFDGVCOIMFRY-SNVBAGLBSA-N	217.316	2.364	0	1	BEAF	
CC(=O)N1CC[C@@H](c2nc3ccccc3o2)C1	2356448967	WYMJGNZSIBVJFG-SNVBAGLBSA-N	230.267	2.164	0	1	BEAF	
CCCC[C@H](O)C=CC[C@@H]1OC(=O)C[C@H]1C	2356500624	YDPPBENWUYMGNZ-WOPDTQHZSA-N	226.316	2.435	0	1	BEAF	
CC1=C[C@@H]2OC(=O)C(C)=C2C2(O)CC(=CCC1)C2	2356520525	PEHRLDLQSHWEFO-SFVWDYPZSA-N	246.306	2.420	0	1	BEAF	
CSc1oc(-c2ccccc2)nc1C(N)=O	972860	GDPWRAFBENRFGG-UHFFFAOYSA-N	234.280	2.162	0	3	BEAF	
CC(C)CNC[C@@H]1CCc2ccc(O)cc2O1	3959254	SQAQEPLVGLAOHM-ZDUSSCGKSA-N	235.327	2.331	0	1	BEAF	
CC(=O)CC1=CC=C[C@H](C(=O)c2ccccc2)N1	14695409	PEPDUPQRPZXZSM-CQSZACIVSA-N	241.290	2.260	0	1	BEAF	
O=C1C[C@@H]2C[C@H](C3CCCCC3)O[C@@H]2O1	39075690	URLPUOYAMYJFLH-HOSYDEDBSA-N	210.273	2.245	0	1	BEAF	
CN[C@]12CC[C@@H](CO)C[C@H]1Cc1ccccc12	299805735	AKPWVFNIKACKQW-OSAQELSMSA-N	231.339	2.066	0	1	BEAF	
Cc1ccccc1C(=O)Nc1cccc(O)n1	299831470	BWKOEEXDZFEFGY-UHFFFAOYSA-N	228.251	2.348	0	1	BEAF	
CCC[C@H](C)c1cc(=O)n(C(=O)N2CCC2)o1	299863828	LQCZFHCYTOLEMO-VIFPVBQESA-N	238.287	2.019	0	1	BEAF	
Cc1cc2nc(CC3CC(N)C3)[nH]c2cc1F	587255116	FLVXBEGGGKEKFH-UHFFFAOYSA-N	233.290	2.290	0	1	BEAF	
COc1ccc(F)c(F)c1[C@@H]1C[C@@H]1CN	653707687	FENDHYYWMBLNEX-RNFRBKRXSA-N	213.227	2.036	0	1	BEAF	
O=C1Cc2cc(-c3ccccc3)ccc2C(=O)N1	653719901	JBWLNULRGUAWBW-UHFFFAOYSA-N	237.258	2.166	0	1	BEAF	
CN1c2ccccc2-c2ccccc2S1(=O)=O	32299089	SNZIZHFNRMQFOQ-UHFFFAOYSA-N	245.303	2.492	0	3	BEAF	
CN1C(=O)c2ccccc2Oc2ncccc21	5852345	GIALMQGEJXNQRM-UHFFFAOYSA-N	226.235	2.464	0	1	BEAF	
c1coc(-c2ccccc2OCC2=NCCN2)c1	13437822	MXSYQDRTCADVLB-UHFFFAOYSA-N	242.278	2.327	0	1	BEAF	
COc1ccc(OC)c2c1[C@@H]1CC[C@H]2[C@H](N)C1	29222512	LQLBCOIFBNVLGR-KXUCPTDWSA-N	233.311	2.396	0	1	BEAF	
CCCNC(=O)C(C)(C)[C@H](O)c1ccccc1	40896616	HDLYVGNOHJFHSK-GFCCVEGCSA-N	235.327	2.272	0	1	BEAF	
CCN1c2ccccc2N=C2C=CC(N)=C[C@@H]21	101896185	JYCFWHSLKQVCQG-AWEZNQCLSA-N	225.295	2.380	0	1	BEAF	
O=C(Cc1ccccc1)N1O[C@@H]2C=C[C@@H]1CC2	102899643	QEPARNYZWJBGJE-CHWSQXEVSA-N	229.279	2.090	0	1	BEAF	
Cc1cc(Cl)cc2nc(C[C@H](C)O)[nH]c12	586891665	ONNMPPXVLVIPDG-ZETCQYMHSA-N	224.691	2.448	0	1	BEAF	
Nc1ccnc2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc12	587093694	QKIZVPSPRPYKQZ-WHFBIAKZSA-N	242.204	2.206	0	1	BEAF	
Oc1ccc2ncn([C@@H]3C[C@H]4CC[C@H]3C4)c2n1	653670307	HLMDZXBAWBKDOY-ATZCPNFKSA-N	229.283	2.498	0	1	BEAF	
N=c1[nH]nc(-c2cc3ccccc3cc2O)s1	1857570442	IEUBMXAWIIPSRM-UHFFFAOYSA-N	243.291	2.476	0	1	BEAF	
CC(C)(O)c1cc2cc(CO)ccc2o1	2356498561	CBBKDEHVIWWZFV-UHFFFAOYSA-N	206.241	2.153	0	1	BEAF	
CC(=O)O[C@H]1C[C@]2(C)O[C@@H](Cc3ccccc32)O1	5712001	XXWOJCKKEUPXBS-MJBXVCDLSA-N	248.278	2.110	0	1	BEAF	
CCN(CC)CCNC(=O)c1ccc(N=O)cc1	5847328	HVBDBNBRWGIRLT-UHFFFAOYSA-N	249.314	2.156	0	1	BEAF	in-vitro
O[C@@H](CCN1CCCCC1)COc1ccccc1	29487076	GUYIJDDAVHMGFY-AWEZNQCLSA-N	249.354	2.302	0	1	BEAF	
Clc1ccc2c(n1)CC[C@@]21C[C@@H]2CC[C@@H]1N2	100054822	WHUNCWUSPHKGSY-LJUAHTATSA-N	234.730	2.443	0	1	BEAF	
Oc1c2nnnc-2oc2cc3c(cc12)CCCC3	100837190	PBJRKDDIPQHDOW-UHFFFAOYSA-N	241.250	2.307	0	1	BEAF	
CNc1cc(-c2cccc(C)c2C)nc(N)n1	223251951	WCJDHMSUZXVPCK-UHFFFAOYSA-N	228.299	2.384	0	1	BEAF	
CC(=O)OCc1cc(C)cc(COC(C)=O)c1	238809135	KHVUSTWSTJXESR-UHFFFAOYSA-N	236.267	2.121	0	1	BEAF	
Clc1cc2c(cn1)[C@]1(CC2)C[C@H]2CC[C@H]1N2	253637658	KGAXYAAOVSKAEE-XWIASGKRSA-N	234.730	2.443	0	1	BEAF	
Nc1ncnc2[nH]c(-c3ccoc3C3CC3)nc12	586901592	NYVBIKWQBHXHSB-UHFFFAOYSA-N	241.254	2.073	0	1	BEAF	
Cc1ccc2nc([C@H](N)c3ccsc3)[nH]c2n1	587028188	WKORBZBNVGHVQN-SNVBAGLBSA-N	244.323	2.376	0	1	BEAF	
C[C@H](c1nc2cnccc2[nH]1)n1cc(Cl)cn1	587083052	ZPDHBHDSIJQVLF-SSDOTTSWSA-N	247.689	2.417	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(C)(C)O)O2	587405292	VLAUUJVUPYUGII-CQSZACIVSA-N	249.310	2.072	0	1	BEAF	
O=C1CCCC[C@]2(C1)NCCc1ccc(O)cc12	963341710	OUGNWTAYRLRONM-OAHLLOKOSA-N	245.322	2.266	0	1	BEAF	
CC[C@@H](C)Cc1ccc([C@H](C)O)oc1=O	2356791020	GHRCWDFWEDKXPY-BDAKNGLRSA-N	210.273	2.282	0	1	BEAF	
CCc1cccc(-n2c(C)cc(O)cc2=O)c1	198613943	LEWQJWSUNCIGQI-UHFFFAOYSA-N	229.279	2.414	0	3	BEAF	
C[C@H]1C[C@H](OC(=O)[C@@H](C)O)CC(C)(C)C1	3649814	SRJOJNGMYPRTOL-AEJSXWLSSA-N	214.305	2.125	0	1	BEAF	in-man
CN(C)C(=O)Oc1ccc2c(c1)[C@@H](N(C)C)CC2	13492309	ZMBDILYCKABPBU-ZDUSSCGKSA-N	248.326	2.296	0	1	BEAF	
COc1ccc2cc(C(=O)O)ccc2c1C(=O)O	13863748	MUGKSGDZGKOYAU-UHFFFAOYSA-N	246.218	2.245	0	1	BEAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2	28235665	JEZUFWYDKGYUCS-REWJHTLYSA-N	245.322	2.084	0	1	BEAF	
CCCOc1ccc2c(c1)CCc1nncn1-2	28525873	PSKJSSBKHFEOCG-UHFFFAOYSA-N	229.283	2.155	0	1	BEAF	
COc1ccc2c(c1)CCN1CCC[C@@H]21	38251901	OCEINGJGFNLPGA-ZDUSSCGKSA-N	203.285	2.388	0	1	BEAF	
c1cc(-c2nc[nH]n2)nc(C2CCC2)c1	103231372	VEFINDQGTANVEQ-UHFFFAOYSA-N	200.245	2.134	0	1	BEAF	
CC[C@H](C[C@H]1COC(N)=N1)c1cccc(F)c1	148517025	PYKKVOQNJFGGGD-SKDRFNHKSA-N	236.290	2.423	0	1	BEAF	
NC1=N[C@@H](c2cccc(F)c2C(F)(F)F)CO1	169698898	XKTGBHSDZHVHSH-SSDOTTSWSA-N	248.179	2.231	0	1	BEAF	
CC(=O)Oc1ccc2ccc(=O)oc2c1C	238778018	CXGTZEJDCYHXKR-UHFFFAOYSA-N	218.208	2.027	0	1	BEAF	
CC1(C)OC(=O)CCOc2ccccc21	238782904	PJFPSWQNVWAYMX-UHFFFAOYSA-N	206.241	2.247	0	1	BEAF	
CCN[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@]12C	254135414	PICQZWRBGKFMON-LRKBQXCZSA-N	203.329	2.132	0	1	BEAF	
Oc1ncnc2[nH]c(/C=C\c3ccsc3)nc12	587025084	FXRXQGCLYWHWIY-UPHRSURJSA-N	244.279	2.290	0	1	BEAF	
CC1(C)[C@H]2CCC[C@]23CC[C@@](O)(CO)[C@@H]1C3	2356459051	ZUXBRKGTIOZZIR-HBJVGIJOSA-N	224.344	2.336	0	1	BEAF	
CCCCC[C@@H](O)[C@@H](O)c1ccc(C(C)=O)o1	2356654005	UJDMFRZNKHOMJW-ZWNOBZJWSA-N	240.299	2.457	0	1	BEAF	
CCCC(=O)[C@H]1C(=O)CC(C)(C)CC1=NC	3984099	HUXLIUWFIJDYDG-LBPRGKRZSA-N	223.316	2.432	0	1	BEAF	biogenic
Cc1nc2sc(=O)[nH]c2cc1-c1ccncc1	13733709	SCWWUBFGODZBGF-UHFFFAOYSA-N	243.291	2.355	0	1	BEAF	
CC(C)Oc1ccc2c(c1)[C@@H](O)[C@@H](N)CCC2	26645667	SIDIHZUNMAKELI-UONOGXRCSA-N	235.327	2.171	0	1	BEAF	
O=P(O)(O)Cc1cccc(-c2ccccc2)n1	72109805	NDHHDQFSNTYLOP-UHFFFAOYSA-N	249.206	2.426	0	1	BEAF	
CC(=O)O[C@@H]1C[C@]2(C)CC[C@H]1C(C)(C)O2	136275844	LUYHJKNQBUWCNY-FOGDFJRCSA-N	212.289	2.286	0	1	BEAF	
COc1c(C(C)=O)c(=O)oc2ccccc12	196526401	SZQRXXBHMPVWBZ-UHFFFAOYSA-N	218.208	2.004	0	1	BEAF	
COc1cc2nc(C(F)(F)C(F)F)[nH]c2cn1	587089407	QONZJURAQLSAPE-UHFFFAOYSA-N	249.167	2.323	0	1	BEAF	
COc1cc2nc([C@H](N)[C@H](C)F)[nH]c2cc1C	587126286	WLNIPBWNFOYLPW-WRWORJQWSA-N	237.278	2.238	0	1	BEAF	
Cc1[nH]c2cccc(F)c2c1N1CCOCC1	587636706	DVHGOEUMWPRDOI-UHFFFAOYSA-N	234.274	2.452	0	1	BEAF	
CCCC[C@@H]1C(=O)O[C@H](C)[C@H]1OC(=O)C(C)C	2356651883	GXEDZZDUBCTZTN-OUAUKWLOSA-N	242.315	2.306	0	1	BEAF	
CCCC[C@@H]1CCc2n[nH]c(C(=O)O)c2C1	36387422	BWPVSZVQNFCQRV-MRVPVSSYSA-N	222.288	2.403	0	3	BEAF	
C[C@@H](O)N1CCC(Cc2ccccc2)CC1	103282195	PGTQEBASZUIFFM-GFCCVEGCSA-N	219.328	2.279	0	1	BEAF	
O=C1OCC[C@H]2c3cc(Cl)ccc3O[C@@H]12	169334229	PWRVEFMWBDWSSX-OIBJUYFYSA-N	224.643	2.132	0	1	BEAF	
CN(C)C[C@@H]1CCC[C@@H](O)[C@@H]1c1cccc(O)c1	2356855721	RSMYYINTIXFRCJ-NWANDNLSSA-N	249.354	2.198	0	1	BEAF	
Cc1cccc(-c2cnc3cncnc3n2)c1	180167	KPCWWWMTUXQTDW-UHFFFAOYSA-N	222.251	2.395	0	1	BEAF	
Cc1cc(-c2ccccc2)nnc1N[C@H](C)CN	27621488	PPAZUZVROKJZEK-LLVKDONJSA-N	242.326	2.211	0	1	BEAF	
COc1ccc(OC)c2c1[C@H]1CC[C@@H]2[C@@H](N)C1	29224771	LQLBCOIFBNVLGR-AEJSXWLSSA-N	233.311	2.396	0	1	BEAF	
CCCOc1ccc2c(c1)-c1nncn1CCO2	53313315	FDFHQRCXYGECSG-UHFFFAOYSA-N	245.282	2.126	0	1	BEAF	
Clc1ccc([C@H]2[C@@H]3CC[C@@H]2NC3)cn1	100066381	JEYWCUOEFNZIIU-POZPLHJXSA-N	208.692	2.200	0	1	BEAF	
Oc1ccc2ncn([C@H]3CCCCC[C@H]3O)c2n1	118266801	KWLVHVJIXGNKQB-WDEREUQCSA-N	247.298	2.003	0	1	BEAF	
N=C1N(Cc2ccccc2)C[C@@H]2CCCCN12	653792860	FOPUDLUWYAMVTK-ZDUSSCGKSA-N	229.327	2.291	0	1	BEAF	
N[C@H](N=O)c1ccc(OCc2cccnc2)cc1	957756834	SUOUFFYSCVLWDI-CYBMUJFWSA-N	243.266	2.384	0	1	BEAF	
CC1=C[C@]2(O)OC(=O)[C@H](C)[C@@H]2c2cc(C)ccc21	2356681235	MBTLCIPIGUKEFI-YVLXSGLVSA-N	244.290	2.377	0	1	BEAF	
CCCC[C@H](O)c1ccc(C(=O)[C@@H](C)O)o1	2356797485	NZGDRZXMYZMHPM-BDAKNGLRSA-N	226.272	2.067	0	1	BEAF	
Cc1nc(C)c2c(=O)n(-c3ccccc3)[nH]cc1-2	104038527	DWQNEQBLMJKRSY-UHFFFAOYSA-N	239.278	2.282	0	3	BEAF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1ccnc1	5613826	AQIIFAXVPBDIDV-ZZXKWVIFSA-N	243.222	2.145	0	1	BEAF	
COc1cc(O)c2c(=O)c(C)c(C)oc2c1	13484884	PPFAYRZVVNMEOR-UHFFFAOYSA-N	220.224	2.124	0	1	BEAF	biogenic
O=c1ccc2c(-c3ccncc3)ccc(O)c2[nH]1	26486341	MJHLTADFWPJCQN-UHFFFAOYSA-N	238.246	2.296	0	1	BEAF	
CN(C)c1cc(N)c2c(n1)[nH]c1ccccc12	42920662	KQZIKSSBQBNFOQ-UHFFFAOYSA-N	226.283	2.364	0	1	BEAF	
Nc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1	72134247	UVORSJYNHMQSMZ-IVZWLZJFSA-N	231.299	2.039	0	1	BEAF	
CC1=CC(=O)C(O)=Nc2ccccc2N1	137493656	ALVQRLRSGOUEQZ-UHFFFAOYSA-N	202.213	2.173	0	1	BEAF	
CC[C@H](C)C(=O)OC[C@@H]1CC(=O)O[C@H](C)[C@@H]1C	2356332479	GBCSRVYNAGEKSG-MMWGEVLESA-N	242.315	2.163	0	1	BEAF	
CC[C@H](C)C=C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C	2356763423	ILDJSXPOMKNCOL-SVNGYHJRSA-N	226.316	2.147	0	1	BEAF	
COC(=O)c1coc(-c2cc(O)ccc2O)c1	13340640	NZODXKFWJHKDHQ-UHFFFAOYSA-N	234.207	2.144	0	1	BEAF	biogenic
CCOc1oc(C2=CCCN(C)C2)nc1C	29409590	YKCHWWXGPFOIDE-UHFFFAOYSA-N	222.288	2.101	0	1	BEAF	
O=C(O)[C@@H]1CC=CC2=Nc3ccccc3N[C@@H]21	85589486	JMGCBMVXHPNSFZ-PRHODGIISA-N	228.251	2.214	0	1	BEAF	in-vitro
C[C@H](O)Cc1cc2c(o1)c(N)nc1ccccc12	96914101	OYJPIGQGZAVSDL-QMMMGPOBSA-N	242.278	2.487	0	1	BEAF	
COc1ccc(-c2cnco2)cc1C(=O)O	299828079	GUMHSONMEOGPHX-UHFFFAOYSA-N	219.196	2.048	0	1	BEAF	
Clc1c[nH]c2nc(C3CCC3)nc-2n1	586885108	XFVHQXFTVXHBOH-UHFFFAOYSA-N	208.652	2.225	0	1	BEAF	
Fc1cccc2c1C1=NCCN1C(=S)S2	1857540828	JUBLKPGWZRDUPQ-UHFFFAOYSA-N	238.312	2.279	0	1	BEAF	
Cc1ccc(C(C)C)cc1OC(=O)CCN	1857559130	OPJGZHJPXMSQSQ-UHFFFAOYSA-N	221.300	2.373	0	1	BEAF	
O=c1cc(CN2CCCC2)c2ccccc2o1	96021122	JEGTWMHATYRBOH-UHFFFAOYSA-N	229.279	2.389	0	3	BEAF	
Cc1ccccc1ONc1ncnc2[nH]cnc12	28475074	UTJNRJUBBAACIY-UHFFFAOYSA-N	241.254	2.067	0	1	BEAF	
COc1cc2nc(=O)[nH]c(C(C)C)c2cc1OC	29215118	WZAZRVKZPJILML-UHFFFAOYSA-N	248.282	2.064	0	1	BEAF	
Oc1cc(COc2ccc(Cl)cc2)[nH]n1	95557451	KRUNKQITSQEHEM-UHFFFAOYSA-N	224.647	2.348	0	1	BEAF	
C/C(=C\c1ccccc1)C(=O)NC1=NCCS1	95755666	UDIOMVXXIIZAOT-MDZDMXLPSA-N	246.335	2.309	0	1	BEAF	
C=C1NC(=O)C(C)=C1c1ccccc1F	1857584419	VNRWNAOUGFOPGQ-UHFFFAOYSA-N	203.216	2.243	0	1	BEAF	
CN(C)C=Cc1c[nH]c2ccc(O)cc12	2356407301	APAANCSZTQQTRJ-UHFFFAOYSA-N	202.257	2.406	0	1	BEAF	
O=C(Cc1ccccc1)N1O[C@H]2C=C[C@@H]1CC2	61943160	QEPARNYZWJBGJE-OLZOCXBDSA-N	229.279	2.090	0	3	BEAF	
CN(C)[C@@H]1CCc2cc(Cl)c(O)cc2C1	29391448	KHXKCMUDKSZPMG-SNVBAGLBSA-N	225.719	2.465	0	1	BEAF	
O[C@H]1C(Br)=Cc2ccccc21	38142105	SLDHWWFVQAOQND-SECBINFHSA-N	211.058	2.469	0	1	BEAF	
c1nc2cc3c(cc2o1)[C@@H]1CNC[C@@H]3C1	101029784	UHNFCUJGZZMJNI-YUMQZZPRSA-N	200.241	2.002	0	1	BEAF	
O[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587215743	MALGDYSSDCQHJT-SNVBAGLBSA-N	225.291	2.183	0	1	BEAF	
CC(=O)[C@@H]1C[C@H]2[C@@H](C)C[C@@]1(O)CC2(C)C	2356536189	QUZLUUCOEMSKNH-KYVBTAMFSA-N	210.317	2.399	0	1	BEAF	
COc1ccc(CC2=C(O)C=C[CH]N2)cc1OC	2356848264	NVXQHMKURVNBQY-UHFFFAOYSA-N	246.286	2.337	0	1	BEAF	
Cc1cccc(NN2C=N[C@H](C)[C@H]2C)c1	29328032	SEYHZXPDDSNQTF-GHMZBOCLSA-N	203.289	2.443	0	1	BEAF	
COc1cccc2[nH]c3c(c(=O)c12)CCCC3	72141429	YCJXMWQCDPTWNB-UHFFFAOYSA-N	229.279	2.416	0	1	BEAF	
CC1(C)C[C@@]23[C@H]4COC(=O)[C@@H]2CC[C@H]1[C@@H]3CC4=O	105364417	BBIDMUQZCCGABN-JZPBZVRLSA-N	248.322	2.191	0	1	BEAF	
BrC1=NO[C@H](c2ccncc2)C1	201510569	MGOQQSNXVLSYDY-ZETCQYMHSA-N	227.061	2.251	0	1	BEAF	
OCc1ccc(-c2nc3ncc(F)cc3[nH]2)cc1	586895305	DOSXUQFBIXPUFC-UHFFFAOYSA-N	243.241	2.256	0	1	BEAF	
C[C@@H](F)[C@H](N)c1nc2c(F)cnc(Cl)c2[nH]1	587125195	ROORFXFNGMPSMU-WUJLRWPWSA-N	246.648	2.108	0	1	BEAF	
CN(C)c1ccc(-c2nc3ccncc3[nH]2)nc1	587194417	FTEUTCHLGHIFLW-UHFFFAOYSA-N	239.282	2.086	0	1	BEAF	
Cc1cncc2nc(C3CCC(N)CC3)[nH]c12	587256382	HFWOJCGHYGLHIJ-UHFFFAOYSA-N	230.315	2.251	0	1	BEAF	
CNCCN1CCC[C@@H](Cc2ccccc2)C1	1235672957	JUDPMRRWNRXOOF-HNNXBMFYSA-N	232.371	2.161	0	1	BEAF	
Cc1cc(=O)oc2c(CO)c(OC(C)C)ccc12	1857593220	KEPGCKAQIYZWAV-UHFFFAOYSA-N	248.278	2.381	0	1	BEAF	
COC(=O)C(=N)/C=C(\O)c1cccc(Cl)c1	13803787	TWPHVLJCXHVBPF-VMGPJTKCSA-N	239.658	2.432	0	1	BEAF	
Cc1cc(C)c2nc(C(=O)O)ccc2c1O	27100653	IIEOJGLLOZAGPR-UHFFFAOYSA-N	217.224	2.255	0	1	BEAF	
Clc1ccc(C2=C[C@H]3CNC[C@H](C2)C3)nn1	101576513	BEXHXBAKDDOWBF-IUCAKERBSA-N	235.718	2.143	0	1	BEAF	
Cc1cc(=O)n(C(=O)[C@H](C)c2ccccc2)o1	103289959	PNCDWBZYDKOUEN-SNVBAGLBSA-N	231.251	2.194	0	1	BEAF	
O=C1CCCCC[C@H]1n1cnc2ccc(O)nc21	118267261	PRZZLVWZGGUDLU-SNVBAGLBSA-N	245.282	2.211	0	1	BEAF	
c1cc(-c2nc3cnncc3[nH]2)c(C2CC2)o1	586900651	CSSKOSJDAKUJGN-UHFFFAOYSA-N	226.239	2.490	0	1	BEAF	
Cc1nccc2[nH]c([C@H]3CC(=O)OC3(C)C)nc12	586906005	BINFZUYACKHYJB-MRVPVSSYSA-N	245.282	2.075	0	1	BEAF	
Fc1ccc2nc(C3=COCC3)[nH]c2c1	586913942	WTOPGKDQEBKIOV-UHFFFAOYSA-N	204.204	2.463	0	1	BEAF	
COc1cc2nc([C@H](N)C3CC3)[nH]c2cc1F	587255715	OLKNXKGVBOKOCA-LLVKDONJSA-N	235.262	2.120	0	1	BEAF	
O=C(/C=C/c1ccc(O)cc1O)NC1CCCC1	1857551274	XYWXKDVXHNPEOV-SOFGYWHQSA-N	247.294	2.170	0	1	BEAF	
O=C1c2cccnc2-c2nccc3ccnc1c23	26774	PBFIHLLASGHCTR-UHFFFAOYSA-N	233.230	2.236	0	1	BEAF	
CNc1cc(-c2ccccc2CN(C)C)ncn1	4266548	IXFDNKFHTNCUHP-UHFFFAOYSA-N	242.326	2.247	0	1	BEAF	
CC1(C)C[C@]23[C@H]4COC(=O)[C@@H]2CC[C@H]1[C@H]3CC4=O	14684555	BBIDMUQZCCGABN-AOVQSLKQSA-N	248.322	2.191	0	1	BEAF	
CC1=C(C)CN(NC(=O)c2ccccc2)CC1	26019454	VCCKOCRPUFXWEV-UHFFFAOYSA-N	230.311	2.374	0	1	BEAF	
CCCCSc1n[nH]c(=O)n1-c1ccccc1	40394618	IMTIXMZJVCPQKM-UHFFFAOYSA-N	249.339	2.453	0	1	BEAF	
Cc1cncc(Nc2n[nH]c3cccnc23)c1	167021260	YYVQNOWSPBGMRY-UHFFFAOYSA-N	225.255	2.405	0	1	BEAF	
C[C@@H]1C(=O)S[C@@](C)(Cc2ccccc2)C1=O	169717820	IXQWROUKKBPBRI-ZANVPECISA-N	234.320	2.466	0	1	BEAF	
Nc1ccnc2[nH]c([C@@H]3CCCC(=O)CC3)nc12	586884046	GIZPKYKRNJKKCJ-MRVPVSSYSA-N	244.298	2.157	0	1	BEAF	
C[C@H](O)Cc1nc2c(Cl)c(Cl)cnc2[nH]1	586893386	VWADOVHYKCVFEM-BYPYZUCNSA-N	246.097	2.188	0	1	BEAF	
CC1=CCC(=O)[C@@]2(O)Cc3occ(C)c3C[C@]12C	2356470894	HFANZGCNPJCZRQ-CABCVRRESA-N	246.306	2.343	0	1	BEAF	
C=CC1=C(C(=O)O)[C@@H](c2ccc(OC)cc2)OC1	73224707	KYAOSOCMXVQDEQ-CYBMUJFWSA-N	246.262	2.334	0	1	BEAF	
Fc1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1	101387177	XWDJHMXLIXWQGQ-PTEHBNRSSA-N	221.275	2.488	0	1	BEAF	
OCc1ccc2nc(-c3cncc(F)c3)[nH]c2c1	587176696	CSABRZBHNBSNHA-UHFFFAOYSA-N	243.241	2.256	0	1	BEAF	
CC(=O)CCc1cc(O)cc2c1C(=O)C[C@@H](C)O2	2356708455	QOGYBAIFUWFKAJ-SECBINFHSA-N	248.278	2.268	0	1	BEAF	
C/C=C(\C)C(=O)OC1C[C@H]2CC[C@H](C1)N2C	1842680	UVHGSMZRSVGWDJ-MJMLHWTPSA-N	223.316	2.121	0	1	BEAF	endogenous,in-man
CCCCCC[C@@H]([C@@H](C)O)n1ccnn1	12405530	TZLUBGSAPXMWLX-MNOVXSKESA-N	211.309	2.170	0	1	BEAF	
Oc1c2ccccc2nn1Cc1ccccn1	13820718	AMGUTWGYWDCYHC-UHFFFAOYSA-N	225.251	2.185	0	1	BEAF	
CCCCCC[C@@H]([C@H](C)O)n1cnc(CN)c1	28217868	YSOLMNPLEMKSDU-AAEUAGOBSA-N	239.363	2.234	0	1	BEAF	
CCCN1CCC[C@H](c2cccc(C(N)=O)c2)C1	29244102	CJCQHAUDAPOVBD-AWEZNQCLSA-N	246.354	2.375	0	1	BEAF	
O=C1CCCN1c1cccc2ncccc12	146203159	BGPWXVQSNFRYHU-UHFFFAOYSA-N	212.252	2.362	0	1	BEAF	
Cc1ccnc2nc(-c3ccc(CO)cc3)[nH]c12	586895534	LPWBCYXGYPVYLP-UHFFFAOYSA-N	239.278	2.426	0	1	BEAF	
COc1ccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2n1	586916999	JTLLJOAKCMAVPP-WPRPVWTQSA-N	247.298	2.454	0	1	BEAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1	587235109	LCVMAYYJYTXCGH-UWVGGRQHSA-N	243.310	2.029	0	1	BEAF	
CCCCNc1nc(N)nc(C)c1CC	1772615797	YPMSRSWJBFPGSV-UHFFFAOYSA-N	208.309	2.142	0	1	BEAF	
NC1=CC=C[CH]N1Cc1ccc(F)cc1	2356872554	AKVRULQJGRQVJH-UHFFFAOYSA-N	203.240	2.159	0	1	BEAF	
CC(C)O[P@@](=O)(O)Oc1ccccc1C=O	13441030	GNKJEHVUJSIMGS-UHFFFAOYSA-N	244.183	2.403	0	1	BEAF	
COc1ccc2cccc([C@@H]3CNC(=O)C3)c2c1	13781784	CLLSLXZFUZRTBA-NSHDSACASA-N	241.290	2.452	0	1	BEAF	
O=C(/C=C1\CCc2cc(F)ccc21)NC1CC1	27329626	AGBZWCQPXBMUNS-CSKARUKUSA-N	231.270	2.434	0	1	BEAF	
C[C@@]1(CCC(=O)O)CCc2cc(O)ccc2O1	38868610	XMLWHJAXTYKFDH-ZDUSSCGKSA-N	236.267	2.341	0	1	BEAF	
COc1cccc(-c2cccc3ncnn23)c1	1239520770	ORWDHQYUZWGBES-UHFFFAOYSA-N	225.251	2.405	0	1	BEAF	
CN1[C@H](COc2cncc(Cl)c2)C[C@H]2C[C@H]21	1911581751	APBRBJOIYDBKFZ-PTOFAABTSA-N	238.718	2.206	0	1	BEAF	
C[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@H]3CC(C(=O)O)=C[C@@]312	2356603020	UESKRABSNQVZLB-NKNIEXMISA-N	248.278	2.074	0	1	BEAF	
COc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2	20046	OTCPUISFVUWAGR-JTQLQIEISA-N	242.322	2.415	0	1	BEAF	
NC(=O)c1ccnc(-c2cnc3ccccc3c2)c1	20539056	UWGNKTOETTXVKJ-UHFFFAOYSA-N	249.273	2.396	0	1	BEAF	
CCCc1ncn2c(Nc3cc[nH]n3)nccc12	29415002	NXACWYLJLRIYOZ-UHFFFAOYSA-N	242.286	2.149	0	1	BEAF	
Clc1ccc([C@@H]2C[C@@H]3CN[C@@H]2C3)cn1	100057784	ISACHQOCISQFPP-UJNFCWOMSA-N	208.692	2.200	0	1	BEAF	
CCCCN(C)C1=NC(=O)C(C)(C)S1	103168451	BZKHPNUVNGITOK-UHFFFAOYSA-N	214.334	2.126	0	1	BEAF	
CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1	103263513	LMHIMDSMKUKVGX-UHFFFAOYSA-N	239.710	2.108	0	1	BEAF	
Cc1ccc2nc(C[C@@H](C)O)[nH]c2c1C	586894057	YQMCDCBCROAGQZ-MRVPVSSYSA-N	204.273	2.103	0	1	BEAF	
CC(C)C[C@H](O)c1nc2ccc(O)cc2[nH]1	586902092	XTYLIUYHAIONAQ-NSHDSACASA-N	220.272	2.348	0	1	BEAF	
C[C@@H]1CN2CCNCc3cc(Cl)cc1c32	1911578309	NLLVNHYSTXTWTM-MRVPVSSYSA-N	222.719	2.367	0	1	BEAF	
O=C1C=CC[C@H](C[C@H](O)C=Cc2ccccc2)O1	2356482872	VKRJUPIDWSWXJZ-ZIAGYGMSSA-N	244.290	2.323	0	1	BEAF	
CCN(C)C(=O)Oc1cccc2c1CC[C@H]2N	13492231	VMEAVLRQBIRDKD-LLVKDONJSA-N	234.299	2.083	0	1	BEAF	
C[C@]12CCC3=C(COC3=O)[C@@H]1CCC(=O)C2	14884694	OCLUXIQGSXDQNA-WCQYABFASA-N	220.268	2.009	0	1	BEAF	biogenic,in-vitro
CCCN[C@@H]1Cc2c[nH]nc2C[C@H]1CCC	26474973	BQIVIUYIAFYMIV-ZYHUDNBSSA-N	221.348	2.293	0	1	BEAF	
O=C(Cc1ccncc1)OC1=C[C@@H]2CC[C@@H]1C2	100036671	PFEGXRRLJGZVRH-VXGBXAGGSA-N	229.279	2.481	0	1	BEAF	
CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CCC=C(CO)CO	101549902	BPKXTDIRERUUAY-VCNCWYJPSA-N	236.355	2.360	0	1	BEAF	
Oc1ccc2c(c1)O[C@H](c1ccccc1)[C@H](O)C2	140226241	IEBWEPWIIBEIII-UKRRQHHQSA-N	242.274	2.429	0	1	BEAF	
COc1cc2c(OC)c(C)c(=O)oc2cc1C	238779397	GXMNZQIZQIFSLQ-UHFFFAOYSA-N	234.251	2.427	0	1	BEAF	
CCCC/C=C\c1nc2cnnc(O)c2[nH]1	587965077	GQADADUOLLXCME-WAYWQWQTSA-N	218.260	2.262	0	1	BEAF	
C[C@@]12C[C@@H]1C[C@@H](COc1ccc(Cl)nc1)N2	1911577624	PMNGUEPWOWFIGQ-HOTUBEGUSA-N	238.718	2.254	0	1	BEAF	
CC(C)c1cccc2c1NC=C(C(=O)O)[C]2N	2356831657	LETCJAFSEZGCPC-UHFFFAOYSA-N	231.275	2.043	0	1	BEAF	
CC1(C)OC[C@H](C(=N)OCc2ccccc2)O1	5741808	PNTSZXLIQXVRDY-LLVKDONJSA-N	235.283	2.332	0	1	BEAF	
CC1(C)N=C(c2cccc(O)c2)N(O)C1(C)C	40867047	REIHFAFGRULASY-UHFFFAOYSA-N	234.299	2.401	0	1	BEAF	
CCOc1ccc2ccc(=O)oc2c1C(C)=O	64454165	KWMPAFCHEJYQEQ-UHFFFAOYSA-N	232.235	2.394	0	1	BEAF	in-vivo
ON(Cc1ccccc1)Cc1ccccn1	73170047	WWOIKNYIKKVCIO-UHFFFAOYSA-N	214.268	2.473	0	1	BEAF	
CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1	98208007	LDIXQWIEGSUIMD-SECBINFHSA-N	237.230	2.003	0	1	BEAF	in-vitro
C1=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2CC1	100073253	BWKNRAAXVUYXAH-XQLPTFJDSA-N	232.371	2.469	0	1	BEAF	in-vitro
O=C(c1ccc[nH]1)c1cc(F)cc(F)c1O	1772643786	GIQSLILBJFVIKS-UHFFFAOYSA-N	223.178	2.230	0	1	BEAF	
Nc1ccccc1-n1cnc(Br)c1	1857608639	GOWXBAHETVHXOP-UHFFFAOYSA-N	238.088	2.217	0	1	BEAF	
CC[C@](C)(O)c1cc2ccccc2c(=O)o1	61969005	LAGSEWROBJXMTL-ZDUSSCGKSA-N	218.252	2.411	0	3	BEAF	
N=c1sccn1Cc1ccc(Cl)nc1	13474375	RLSQXMJPNPUPPZ-UHFFFAOYSA-N	225.704	2.126	0	1	BEAF	
CN1C(=O)CC[C@@H]2c3ccc(F)cc3CC[C@H]21	13861379	YPMSVDVECSNPIS-CHWSQXEVSA-N	233.286	2.476	0	1	BEAF	
Cc1coc2cc3oc(=O)cc(CO)c3cc12	27521715	XWLZQVPQMAEKBX-UHFFFAOYSA-N	230.219	2.340	0	1	BEAF	
CN(C)[C@H]1CCC[C@@H]1N(C=O)c1ccccc1	28240233	NFONSUKZWZJKET-KBPBESRZSA-N	232.327	2.132	0	1	BEAF	
COc1ccc2nc([C@](C)(O)C(C)C)[nH]c2c1	586889259	LZNPABIUNKXDGT-CYBMUJFWSA-N	234.299	2.435	0	1	BEAF	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C[C@@H]2N=O	957671161	CXUTXARSYVLHST-XROYCOCOSA-N	211.261	2.422	0	1	BEAF	
Cn1cc(-c2ccccc2)c2c(N)ncnc21	473083499	OGLDUCRIMGNQNY-UHFFFAOYSA-N	224.267	2.218	0	1	BEAF	
Oc1ncnc2[nH]c(C3(F)CCCCC3)nc12	587132843	VTKHNALHCUOXQN-UHFFFAOYSA-N	236.250	2.187	0	1	BEAF	
OCCCc1cnc2cccc3c2c1CC3	587215481	OYROAGRKYAKSNT-UHFFFAOYSA-N	213.280	2.258	0	1	BEAF	
COCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587402582	ZGKZNBYZRZIJDX-AWEZNQCLSA-N	249.310	2.338	0	1	BEAF	
CCCNC[C@H]1CCc2ccc(O)cc2O1	1895572	PEHTUJKNDCNRDK-GFCCVEGCSA-N	221.300	2.085	0	1	BEAF	
Nc1c(CC(=O)O)cccc1Cc1ccccc1	26385266	PHLMDCHVQXAHRK-UHFFFAOYSA-N	241.290	2.487	0	1	BEAF	
Cc1nnc2ccc(-c3ccccc3F)nn12	27637153	LSICKAZFQAEBHY-UHFFFAOYSA-N	228.230	2.239	0	1	BEAF	
c1ccc([C@H](C2COCOC2)N2CCCC2)cc1	39215605	IPXCVWKLHCMVPJ-OAHLLOKOSA-N	247.338	2.444	0	1	BEAF	
Cc1cc2c(c(C)c1O)c1cc[n+](C)cc1n2C	40391628	GBDSNJKKDHMJQV-UHFFFAOYSA-O	241.314	2.478	0	1	BEAF	
Nc1nc2c(s1)COc1ccc(F)cc1-2	96905943	VSMMIXYCSVLLEE-UHFFFAOYSA-N	222.244	2.424	0	1	BEAF	
Oc1nc(-c2nc3cccc(O)c3[nH]2)cs1	587018037	REVNUKAAQALLDJ-UHFFFAOYSA-N	233.252	2.098	0	1	BEAF	
C[C@@H](Cc1nc2ccccc2[nH]1)N(C)C	587189804	DXIKRVHGBYQHLU-VIFPVBQESA-N	203.289	2.056	0	1	BEAF	
CC1=CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@H]1C[C@]2(C)O	2356589230	VDBDDFZMVUCSGG-OPQSFPLASA-N	248.322	2.356	0	1	BEAF	
CC=CC=C[C@@H]1OCc2c(O)cccc2[C@H]1O	2356652446	CYLYMTRKWBRVFY-UONOGXRCSA-N	232.279	2.457	0	1	BEAF	
Cn1c(-c2cccc(N)c2)[n+](C)c2ccccc21	1858547	QULJNAASNOHQQJ-UHFFFAOYSA-N	238.314	2.252	0	1	BEAF	
O=C1CCc2nc3ccc(Cl)cc3n21	49111362	KTQUFOOFRRFDIW-UHFFFAOYSA-N	206.632	2.276	0	1	BEAF	
O=C1C[C@@H](c2ccccc2Cl)n2nccc2N1	72176338	ZUARKLPJOIDIEJ-JTQLQIEISA-N	247.685	2.468	0	1	BEAF	
CC(C)C/N=c1\c(N)c(O)oc2ccccc12	101744674	MRWZMHARVUHLET-QINSGFPZSA-N	232.283	2.277	0	1	BEAF	
Cc1cccc2nc([C@H](N)[C@H](C)F)[nH]c12	587121954	AQBMISDEVZSRHQ-IONNQARKSA-N	207.252	2.229	0	1	BEAF	
COC1=C(O)[C@@H]2C(=O)c3ccccc3O[C@H]2C=C1	2356726367	YWYJGJHKQINZGN-JQWIXIFHSA-N	244.246	2.232	0	1	BEAF	
Cc1noc(C)c1-c1nccc(NC2CC2)n1	4265313	SHSPPHHPWGHIAE-UHFFFAOYSA-N	230.271	2.323	0	1	BEAF	
CO[P@@](C)(=O)[C@@H](N)Cc1ccccc1	6403291	UCMWVGJCHNCJTL-QMTHXVAHSA-N	213.217	2.068	0	1	BEAF	
O=[S@@]1c2ccccc2[C@H](O)N1c1ccccc1	6557661	NKAXOLGXBLOXHT-GUYCJALGSA-N	245.303	2.220	0	1	BEAF	
Cc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@H]2C	13460174	WWSWVMRYHCEPFK-VDTYLAMSSA-N	222.240	2.069	0	1	BEAF	biogenic
CN1C(=O)CN=C(C2CCC2)c2cc(F)ccc21	13803753	YOQRVGXAPHVNED-UHFFFAOYSA-N	246.285	2.391	0	1	BEAF	
C[C@]1(c2cc(Cl)ccc2F)COC(N)=N1	169698862	HRJZCHBCNRFJIB-SNVBAGLBSA-N	228.654	2.039	0	1	BEAF	
CC(C)[C@H]1CC[C@@]2(C)O[C@H](C(C)(C)O)[C@@H]1O2	238769883	BBNPKLPFKBZHKS-HNCHTBHHSA-N	228.332	2.324	0	1	BEAF	
C=Cc1ccc(-c2nc3ncnc(N)c3[nH]2)cc1	586880372	FTQQJRAQRDVNCA-UHFFFAOYSA-N	237.266	2.245	0	1	BEAF	
COCC(=O)Cc1cc2c3c(cccc3n1)CC2	587211705	JIGYZPPSILSHMS-UHFFFAOYSA-N	241.290	2.091	0	1	BEAF	
Oc1ccc(CN(O)Cc2ccc(O)cc2)cc1	13378063	VMNGEGPLZYRNAA-UHFFFAOYSA-N	245.278	2.489	0	1	BEAF	biogenic,in-vitro
Cc1cc2c(c(N(C)C)c1)N[C@H]1CCN(C)C[C@@H]21	53160110	MRLBAQIXWSNUKC-STQMWFEESA-N	245.370	2.274	0	1	BEAF	
Cc1nc2cc3c(cc2o1)[C@@H]1CNC[C@@H]3C1	101058174	CCBADWLDEJFAMG-IUCAKERBSA-N	214.268	2.310	0	1	BEAF	
CCC(C)(C)/N=c1/c(-c2ccccc2)c(O)c1=O	103535635	UTIKNZUJRFZHHU-VBKFSLOCSA-N	243.306	2.384	0	1	BEAF	
CCCCNc1nc(N)nc2cccc(OC)c12	205013236	AIGJZLGKNNTVCX-UHFFFAOYSA-N	246.314	2.433	0	1	BEAF	
COc1cc2c3c(c1)OC(C)(C)[C@@H](C2)C3=O	587445401	JHKROIXDTIMRQK-VIFPVBQESA-N	218.252	2.221	0	1	BEAF	
COc1cc2c3c(c1)O[C@H]([C@@H]1C[C@@H]1C)[C@@H](C2)C3=O	587447833	WATQXFCGNKNEBR-RGORWQBDSA-N	244.290	2.467	0	1	BEAF	
COC(=O)CC=C1c2ccccc2[C@@H](O)[C@@H]1C	1857622591	WXJPHQOFHTYCSW-OTYXRUKQSA-N	232.279	2.316	0	1	BEAF	
CCOP(=O)(OCC)[C@@H]1C[N@@]1C(C)C	1857622866	SBGCVMMWLIQWAK-ZJUUUORDSA-N	221.237	2.303	0	1	BEAF	
CC[C@H](O)CCCCC[C@@H]1C=CC(=O)O1	2356645848	GQVVVENSHMEKAQ-WDEREUQCSA-N	212.289	2.189	0	1	BEAF	
CCCCC[C@H](O)[C@H](O)c1ccc(C(C)=O)o1	2356654003	UJDMFRZNKHOMJW-GWCFXTLKSA-N	240.299	2.457	0	1	BEAF	
CC1(C)CCC(=O)c2c1ccc1c2[C@@H](O)OC1=O	14514288	FSJVVBDJVGKDBM-ZDUSSCGKSA-N	246.262	2.102	0	1	BEAF	
CN[C@@]12C[C@H](O)CC[C@@H]1CCc1ccccc12	26149288	IBIVSJYTRPZVOL-GUTXKFCHSA-N	231.339	2.209	0	1	BEAF	
CCOc1ccc(-n2cnnc2CC)cc1	28872084	ISNSHRVRXYWRLB-UHFFFAOYSA-N	217.272	2.228	0	1	BEAF	
CC[C@@]1(C)C[C@H]1c1nc2ncc[nH]c-2n1	586892714	VSFXOTUXIKWBEW-CPCISQLKSA-N	202.261	2.208	0	1	BEAF	
CC[C@]1(C)C[C@@H]1c1nc2ncc[nH]c-2n1	586892718	VSFXOTUXIKWBEW-RDDDGLTNSA-N	202.261	2.208	0	1	BEAF	
Cc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1C	586902031	WCMLKPHFOVWACD-LBPRGKRZSA-N	248.326	2.232	0	1	BEAF	
C[C@@H](F)[C@H](N)c1nc2ccc3ncccc3c2[nH]1	587126231	VVVRVZMUPHQFKX-HQJQHLMTSA-N	244.273	2.469	0	1	BEAF	
Cc1ccc2c3c1C(C)(C)CN3CCNC2	1911575027	ZQIFEXUPZUTKGL-UHFFFAOYSA-N	216.328	2.196	0	1	BEAF	
C[C@@H](C=COc1ccc2ccc(=O)oc2c1)CO	2356446421	JAYZSRBMHBCFRV-JTQLQIEISA-N	246.262	2.314	0	1	BEAF	
CC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@H]12)[C@H]43	14586882	WLRHPKXUDFBEPM-BPGGGUHBSA-N	248.322	2.311	0	1	BEAF	
Cc1cc(Cl)cc(C)c1NC(=O)[C@@H](C)N	28636079	HCWYOGLYLXIJOJ-MRVPVSSYSA-N	226.707	2.243	0	1	BEAF	
COc1ccc2[nH]c3c(c2c1)[C@H](C)CNC3=O	28901738	QUZDEPDRLISWOP-SSDOTTSWSA-N	230.267	2.023	0	1	BEAF	
Cc1cc([C@@H]2CC[C@H]3CC[C@@H]2N3C)on1	36079910	WELWZFRBQHTDAB-AXFHLTTASA-N	206.289	2.323	0	1	BEAF	
c1ccc(-c2cnc(Cn3ccnc3)cn2)cc1	96282880	AKEIBXIEPQMVKJ-UHFFFAOYSA-N	236.278	2.388	0	1	BEAF	
C[C@]12C[P@](=O)(O)C[C@@H]1C2(Cl)Cl	102935057	YEONZVOQHFKRQB-WHFBIAKZSA-N	215.016	2.080	0	1	BEAF	
C[C@@H](N)C1=C(c2ccccc2)C(C)(C)OC1=O	103252070	FTOAQGKCJVRREJ-SECBINFHSA-N	231.295	2.123	0	1	BEAF	
CC[C@]1(C)C[C@H]1c1nc2cnncc2[nH]1	586886438	BSTMFKBKNJEEMV-WRWORJQWSA-N	202.261	2.257	0	1	BEAF	
CC1=NN2C(=O)[C@@H](C)Oc3ccc(C)cc3[C@H]2C1	1857629403	ANWXXEWIWMVXBP-ZYHUDNBSSA-N	244.294	2.425	0	1	BEAF	
Cc1c2n(c3ccccc13)CCN(C)C2	53214804	WKICMCYJPARRSZ-UHFFFAOYSA-N	200.285	2.395	0	3	BEAF	
CC(C)[C@@H]1Cc2[nH]nc(O)c2[C@H](C(C)C)O1	95567160	ZBAQRULQAJBICH-ONGXEEELSA-N	224.304	2.410	0	3	BEAF	
Cc1ccc(Nc2nc3[nH]ccc3c(=O)[nH]2)cc1	5504029	WSKWDAYGTDAGEA-UHFFFAOYSA-N	240.266	2.303	0	1	BEAF	
CC1=C[C@@]2(O)OC(C)=Cc3cc(O)cc(c32)O1	12153583	LVPNMZHEDIKUFK-CYBMUJFWSA-N	232.235	2.225	0	1	BEAF	biogenic
NCCCCNc1cc(O)cc2cccnc12	40414134	ULLNCDQWEJXQOI-UHFFFAOYSA-N	231.299	2.091	0	1	BEAF	
C[C@H](CCOC(=O)c1ccccc1)N(C)C	40981141	WHPIHOIJTISZNC-LLVKDONJSA-N	221.300	2.184	0	1	BEAF	in-vitro
CN(C)CCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2N	102250639	JVQRTKGMFSEFHY-ZHLCCONPSA-N	236.403	2.482	0	1	BEAF	
O=c1[nH]cc(CCc2ccc(F)cc2)cc1O	206343694	OSFRXNHDGNUUPT-UHFFFAOYSA-N	233.242	2.005	0	1	BEAF	
Clc1cccc(-c2n[nH]c3c2CCNCC3)c1	1857647837	WYPNUYGGXHXTBC-UHFFFAOYSA-N	247.729	2.418	0	1	BEAF	
c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1	13437829	QLXHLSBDLHEIEV-UHFFFAOYSA-N	241.294	2.062	0	1	BEAF	
CCCC[C@]1(c2ccc(C)cc2)NC(=O)NC1=O	13761054	MPVAUBUISPJQRU-CQSZACIVSA-N	246.310	2.220	0	1	BEAF	
Cc1ccc2c(c1)[C@@H](CC(=O)N(C)C)CCO2	299849451	UXPDDVIIFVQSKX-LLVKDONJSA-N	233.311	2.339	0	1	BEAF	
Cc1cc(F)c2[nH]c([C@H](N)[C@@H](C)F)nc2c1	587123487	KCUCVTWYTNPFCS-HZGVNTEJSA-N	225.242	2.368	0	1	BEAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cnccc2[nH]1	587963802	TWUMAOKKYKPQCN-RKDXNWHRSA-N	229.283	2.116	0	1	BEAF	
NC(=S)c1cncc(-c2ccc(O)cc2)c1	1857610197	ZCFCGXJKXSNFAZ-UHFFFAOYSA-N	230.292	2.088	0	1	BEAF	
Cc1c(O)c(Cl)c2c(c1O)C(=O)O[C@@H](C)C2	2356328349	SWPQOYCPQGXBPF-BYPYZUCNSA-N	242.658	2.161	0	1	BEAF	
O=C1CCCc2cc3c(cc21)CC[C@H]3C(=O)O	5955521	PQHBNWIRMTXQRX-SNVBAGLBSA-N	230.263	2.320	0	1	BEAF	
CSC1=C(O)C2=C(CCC2)N2CCN=C12	26271072	MCGVBIXZRNTDRB-UHFFFAOYSA-N	222.313	2.285	0	1	BEAF	
Nc1ccc2sc(-c3ccccc3)c(O)[n+]2c1	29399806	MEDBBSKIXOPFCU-UHFFFAOYSA-O	243.311	2.442	0	1	BEAF	
CCCCC/C=C/COC(=O)[C@H](O)CC	95575201	YABUMRNWEHXZCO-ANYFNZRUSA-N	214.305	2.437	0	1	BEAF	
OC1C[C@H]2CC[C@H](C1)N2CCc1ccccc1	100742788	SQVLEVBFFCTROY-ZIAGYGMSSA-N	231.339	2.217	0	1	BEAF	
Nc1ccc(F)c(Cc2nc3cnccc3[nH]2)c1	587141688	AFBCYELPIYUHHS-UHFFFAOYSA-N	242.257	2.270	0	1	BEAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCCO)O2	587404997	TZGWNEZBFMAXFI-CQSZACIVSA-N	249.310	2.074	0	1	BEAF	
Nc1ccnc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc12	587967565	PXXMJGXCDQHFEI-DJLDLDEBSA-N	226.283	2.220	0	1	BEAF	
COC(=O)c1ccc2ccc(C=O)c-2cc1	1857774002	HCHATDHOBYZYLT-UHFFFAOYSA-N	214.220	2.391	0	1	BEAF	
OC[C]1C=CC(O)=C(CCc2ccccc2)N1	2356868843	VEPWYBXNWHJERE-UHFFFAOYSA-N	230.287	2.072	0	1	BEAF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)OC2	13334619	OBCQCAJREYSTRK-UHFFFAOYSA-N	234.251	2.277	0	1	BEAF	biogenic
C[C@H]1CC[C@@H](OC(=O)Cc2ccncc2)C1	26834150	YRQXIKNMAZJCOC-CMPLNLGQSA-N	219.284	2.356	0	1	BEAF	
Cn1c(=O)oc2c3ncccc3c(Cl)cc21	28251036	XBUKKKBIXDPPFG-UHFFFAOYSA-N	234.642	2.333	0	1	BEAF	
Cc1cccc([C@@H]2CN3CCSC3=N2)c1	169314177	VZSOEIVNAHCWHI-NSHDSACASA-N	218.325	2.455	0	1	BEAF	
Cc1ccccc1C(=O)Nc1ccc(O)cn1	299833984	QFVMXERUWSPTMG-UHFFFAOYSA-N	228.251	2.348	0	1	BEAF	
C[C@@H]1NC[C@H]2Cc3ccc(O)cc3[C@H]1C2	299846621	HPVFTYKBXDBOEZ-AUTRQRHGSA-N	203.285	2.030	0	1	BEAF	
O=C(O)/C=C/C=C/c1nc2nc(Cl)ccc2[nH]1	587968685	NXLORPZHYBHKBN-ZPUQHVIOSA-N	249.657	2.265	0	1	BEAF	
O=C1COc2ccc(-c3ccc(O)cc3)cc2N1	1241062680	SXIKJXXVQJVRAR-UHFFFAOYSA-N	241.246	2.390	0	1	BEAF	
CC[C@H](C)C(=O)OC[C@@H]1CC(=O)O[C@@H](C)[C@H]1C	2356332481	GBCSRVYNAGEKSG-VLEAKVRGSA-N	242.315	2.163	0	1	BEAF	
O=C(O)[C@H]1C=CCC2=Nc3ccccc3N[C@@H]21	2356343633	RMSOWPIMGWWPCR-QPUJVOFHSA-N	228.251	2.214	0	1	BEAF	
CCCCC=CC(C(=O)OC)=C(C)C(=O)OC	2356534079	GOQLCVGOWFSGPF-UHFFFAOYSA-N	240.299	2.395	0	1	BEAF	
CCCCC[C@@H](O)[C@H](O)c1ccc(C(C)=O)o1	2356654004	UJDMFRZNKHOMJW-MFKMUULPSA-N	240.299	2.457	0	1	BEAF	
CCCc1nc(C)c2c(C)nnc(SC)n12	29463268	JRGQJFNAFADNBN-UHFFFAOYSA-N	236.344	2.416	0	1	BEAF	
Clc1ccc(C2=C[C@@H]3CNC[C@@H](C2)C3)nn1	101576529	BEXHXBAKDDOWBF-RKDXNWHRSA-N	235.718	2.143	0	1	BEAF	
COc1ccc2nc(C(F)(F)F)oc(=O)c2c1	223329207	PQMNUPGUZKLBRB-UHFFFAOYSA-N	245.156	2.215	0	1	BEAF	
CCN[C@H]1[C@@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@]12C	254135419	PICQZWRBGKFMON-OSXJAMANSA-N	203.329	2.132	0	1	BEAF	
Cc1cc(N)nc(CCc2cccnc2)c1	653866590	DYLNHZHSDSCRIL-UHFFFAOYSA-N	213.284	2.152	0	1	BEAF	
Nc1c(Cl)cc(Cl)cc1[C@@H](N)N=O	957586059	JFCOXKIHTSLBMX-ZETCQYMHSA-N	220.059	2.299	0	1	BEAF	
Cc1cc2c3c(c1)OC(C)(C)C[C@H]3O[C@H](O)C2	482557	WJLUOWDYLPRKTC-NEPJUHHUSA-N	234.295	2.488	0	1	BEAF	
CCCN1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1C	6380250	GDLLMLVTCNRHLJ-JTQLQIEISA-N	245.326	2.116	0	1	BEAF	
COc1c(O)cc2cc[nH]c3ccnc1c23	6483409	KSAMCOUOFNBZHP-UHFFFAOYSA-N	214.224	2.430	0	1	BEAF	
CCCCc1ccc([C@@H](C)N(O)C(N)=O)o1	13762865	YZFZZHNVTXWCDD-MRVPVSSYSA-N	226.276	2.453	0	1	BEAF	
Cc1noc(/C=C2/CN3CCC2CC3)c1C	13802450	AUMOEFBGJSMWBX-GHXNOFRVSA-N	218.300	2.400	0	1	BEAF	
c1ccc(CCCCNC2CCNCC2)cc1	40845525	RWFXLTZFBUNZEK-UHFFFAOYSA-N	232.371	2.351	0	1	BEAF	
COc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1	95588798	KNBKWQNGLXAATJ-UHFFFAOYSA-N	240.266	2.216	0	1	BEAF	
O=C1N[C@H](c2ccccc2F)Nc2ncccc21	473090289	OFUNSZSTCICZOT-GFCCVEGCSA-N	243.241	2.075	0	1	BEAF	
Clc1cnc2[nH]c([C@@H]3CCOC3)nc2c1	586913058	ZQEWYGUOYCSVBD-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
COc1ncc(F)cc1-c1nc2ccncc2[nH]1	587176129	OIIWYYJSQIOHML-UHFFFAOYSA-N	244.229	2.168	0	1	BEAF	
CC(C)[C@@H](c1nc2ccc(CO)cc2[nH]1)N(C)C	587198569	KNVLTWMQIBRBDS-ZDUSSCGKSA-N	247.342	2.314	0	1	BEAF	
Cc1ccnc2[nH]c(C[C@@H]3CCC(=O)[C@H]3C)nc12	587963507	NRCIRUADIQBDDK-UWVGGRQHSA-N	243.310	2.424	0	1	BEAF	
COc1cc(O)c(C)c2c1[C@@H](OC)O[C@H](C)C2	13460341	RVFOCWYFTDZVOO-UHLUBPPHSA-N	238.283	2.315	0	1	BEAF	biogenic
OC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1	27425285	WPRITGBJGHUHOS-ZDUSSCGKSA-N	244.290	2.416	0	1	BEAF	
Cc1cccc(C)c1O[C@@H](C)C1=NCCCN1	27705115	KBBFVNAJTYAISE-LBPRGKRZSA-N	232.327	2.463	0	1	BEAF	
COc1ccc2c(c1OC)C[C@H](NC(C)C)C2	29221946	PZAIVDRTXMLAJV-LLVKDONJSA-N	235.327	2.169	0	1	BEAF	
COC(=O)[C@H](c1ccc(C)cc1)[C@@H]1CCCN1	29478831	YAOITEVVMYJUSH-QWHCGFSZSA-N	233.311	2.004	0	1	BEAF	
CC[C@H](O)c1nc2ccc(Cl)nc2[nH]1	586901771	ZSPKUBLRAISJBA-LURJTMIESA-N	211.652	2.055	0	1	BEAF	
C[C@@H]1CC[C@]2(C)C(=CCC[C@@H]2O)C=C1CO	2356335012	RTZDELUQIBPNTR-DDTOSNHZSA-N	222.328	2.422	0	1	BEAF	
CC1(C)[C@H]2CCC[C@]23CC[C@](O)(CO)[C@@H]1C3	2356459053	ZUXBRKGTIOZZIR-OXHZDVMGSA-N	224.344	2.336	0	1	BEAF	
CCCCN1C(=O)NC(=O)/C1=C\c1ccccc1	42921024	VGPUNAUDPSMYIG-ZRDIBKRKSA-N	244.294	2.379	0	1	BEAF	
N=C1N=C(O)/C(=C/c2c[nH]c3ccccc23)N1	84690583	JZCULFYPORSPJU-YHYXMXQVSA-N	226.239	2.003	0	1	BEAF	
CC(C)CCOCN1C=CN(C)/C1=C\N=O	136889700	OYNFMXVIEMRKDE-DHZHZOJOSA-N	225.292	2.291	0	1	BEAF	
COc1ccc(C(=O)c2ccnc(Cl)n2)cc1	1772571587	LYMLQORMBKYRIX-UHFFFAOYSA-N	248.669	2.370	0	1	BEAF	
CC1=NN2C(=O)[C@H](C)Oc3ccc(C)cc3[C@H]2C1	1857629400	ANWXXEWIWMVXBP-CMPLNLGQSA-N	244.294	2.425	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](CO)C[C@@H](C)CC	2356324827	UIQVERVYMJRCAG-WCQYABFASA-N	239.359	2.422	0	1	BEAF	
CCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1OC(=O)C(C)C	2356651884	GXEDZZDUBCTZTN-VWYCJHECSA-N	242.315	2.306	0	1	BEAF	
C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@H]1CC[C@H]1[C@@](O)(C3)C2	2356769927	QZZDEMFYZNIFCD-LPZKKVOTSA-N	234.339	2.111	0	1	BEAF	
Clc1ccc2c(c1)CC[C@@]1(CN=CN1)C2	13743714	HKLGGYLUMDHYNS-LBPRGKRZSA-N	220.703	2.199	0	1	BEAF	
C[C@@H]1CC[C@@H](OC(=O)Cc2ccncc2)C1	26834149	YRQXIKNMAZJCOC-ZYHUDNBSSA-N	219.284	2.356	0	1	BEAF	
O[C@H]1CCCC[C@H]1N1CC2CCC(CC2)C1	28234924	IARIRTLONWFFST-PQAZSJQKSA-N	223.360	2.412	0	1	BEAF	
O=C1NC2(CCCC2)[C@H](COc2ccccc2)O1	95554521	HWLOOOYAZDFZEL-LBPRGKRZSA-N	247.294	2.487	0	1	BEAF	
C1=C(CC2=NCNC2)CCc2ccccc21	100307035	DZUCCHIIOCXBTD-UHFFFAOYSA-N	212.296	2.408	0	1	BEAF	in-vitro
CO[C@]12CC[C@@]3(C)[C@@H](CCC[C@@]3(CO)O1)C2	100806525	ZPXJFNYNIFVWHG-ZDEQEGDKSA-N	226.316	2.081	0	1	BEAF	
CC[C@@H]1C(=O)N=C2Sc3ccccc3N2C1=O	101530101	BBERKLXBKKIXTF-SSDOTTSWSA-N	246.291	2.048	0	1	BEAF	
CC(C)[C@@H]1Cc2[nH]c(=O)c3cccnc3c2CO1	210423429	BWAOMLAYGRYBIM-LBPRGKRZSA-N	244.294	2.020	0	1	BEAF	
C[C@H](O)Cc1nc2cc(Cl)nc(Cl)c2[nH]1	586890424	JJMYHHQLMPPHHM-BYPYZUCNSA-N	246.097	2.188	0	1	BEAF	
COc1cc2nc([C@H](N)[C@H](C)F)[nH]c2cc1F	587126389	XJXDSPQKGPIAHC-XUOSJQGZSA-N	241.241	2.068	0	1	BEAF	
CC1=C[C](N)N(CC(=O)c2ccccc2)C=C1	2356826550	VWEONVJZSUTVCO-UHFFFAOYSA-N	227.287	2.093	0	1	BEAF	
C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@](C)(O)[C@H]3C[C@H]12	898651	CLYBLORMANTURF-COMQUAJESA-N	248.322	2.356	0	1	BEAF	biogenic
CSCCCCCCCC[C@H](N)C(=O)O	56874453	XVGBKWQWYRNGDG-JTQLQIEISA-N	233.377	2.492	0	1	BEAF	in-vitro
COc1ccc([C@H]2CC=CC(=O)O2)cc1	72124355	WNBWMTCTFGOGEM-LLVKDONJSA-N	204.225	2.239	0	1	BEAF	
COc1ccc(/C(C)=C/CN2CCOCC2)cc1	73195998	PHUGNYXLIROJBI-NTUHNPAUSA-N	247.338	2.431	0	1	BEAF	
O=C(Nc1cc(O)cc(O)c1)c1ccc(O)cc1	96284008	VMZWSJHGOHPDCE-UHFFFAOYSA-N	245.234	2.056	0	1	BEAF	
C[C@H]1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@H]3O1	169316851	MIJBTVFOPKXEOY-AEAUEXCSSA-N	243.350	2.362	0	1	BEAF	
CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@]1(C)C2(C)C	238735097	GGIZQHYBDDDWDX-DEKYYXRVSA-N	240.343	2.371	0	1	BEAF	
Cc1cc(Cc2cccc(F)c2)n(O)c(=O)c1	299837270	PSXPUUILDSBWEJ-UHFFFAOYSA-N	233.242	2.124	0	1	BEAF	
Clc1ccc2nc([C@@H]3CCOC3)[nH]c2n1	586911700	LGJIVYUVKKIDJA-ZCFIWIBFSA-N	223.663	2.115	0	1	BEAF	
O=C1C[C@H]([C@H]2CCOC2)Nc2ccccc21	1857766413	XYVQSIBBZAQQKC-JOYOIKCWSA-N	217.268	2.090	0	1	BEAF	
CC(C)[C@@H]1Cc2n[nH]c(O)c2[C@@H](C2CC2)O1	169305457	QFBAQSMRWIKVBJ-GXSJLCMTSA-N	222.288	2.164	0	3	BEAF	
NC(=O)c1cccc2cn(-c3ccccc3)nc12	45353541	MWXFYWRQDSMARJ-UHFFFAOYSA-N	237.262	2.124	0	1	BEAF	in-vivo
Cc1cc(=O)c(C(C)(C)O)cc2c1C(=O)C[C@@H]2C	473134919	JMGWWMUDJRIRKN-QMMMGPOBSA-N	246.306	2.273	0	1	BEAF	
CCN(CC)C[C@H]1C[N@]1Cc1ccccc1	1857622700	ROCOLALRGOGREI-HOCLYGCPSA-N	218.344	2.213	0	1	BEAF	
COc1cc(C(=O)O)cc(C)c1C=C[C@@H](C)O	2356610754	WXRCGZDELRTFHW-SECBINFHSA-N	236.267	2.096	0	1	BEAF	
CC=CC=C[C@H]1OCc2c(O)cccc2[C@H]1O	2356652447	CYLYMTRKWBRVFY-ZIAGYGMSSA-N	232.279	2.457	0	1	BEAF	
CC(=CCc1cccc2c(C=O)c[nH]c12)CO	2356718858	IETCQZCVQOFLIP-UHFFFAOYSA-N	229.279	2.462	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](C(=O)O)[C@@H](C)CC	2356876592	ZMDCPOPRSSKMMN-GXSJLCMTSA-N	239.315	2.124	0	1	BEAF	
CCO[C@@H]1Oc2ccccc2-c2nc(N)ncc21	1651219	VNIMMGBMKWRUEV-GFCCVEGCSA-N	243.266	2.153	0	1	BEAF	
CCc1cc(NCc2ccco2)c(=O)[nH]c1C	5887314	ZBEYXZDTUARVJO-UHFFFAOYSA-N	232.283	2.451	0	1	BEAF	
Cc1c(O)cc2c(c1O)C(=O)CC(C)(C)O2	13460158	YXPGSWNIQAUNJR-UHFFFAOYSA-N	222.240	2.150	0	1	BEAF	biogenic
CN(C)C(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12	38652744	YGLMVCVJLXREAK-ZIQFBCGOSA-N	222.332	2.082	0	1	BEAF	in-vitro
CC(=O)CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2	136287135	WFJIRKYCKBTOGT-JHJVBQTASA-N	224.300	2.130	0	1	BEAF	
CC[C@H]1OCCC[C@@H]1c1nc2c(N)ccnc2[nH]1	586908179	BXMOTXCDALQCJG-WCBMZHEXSA-N	246.314	2.213	0	1	BEAF	
O=C1CCCc2c1ccn2C(=O)c1cccnc1	1772638068	CQHCIFBKPGTHJQ-UHFFFAOYSA-N	240.262	2.091	0	1	BEAF	
C[C@@H]1O[C@H](C)[C@]2(C)O[C@]1(C)[C@@H](C)O[C@H]2C	2356354202	HBDIROQUYXUXPI-QLARDWTMSA-N	214.305	2.135	0	1	BEAF	
O=C1C[C@H](Oc2cccc3c2[C@H]2CC[C@H]3C2)N1	2356432425	AEPWKEURFLKLEM-RVBZMBCESA-N	229.279	2.276	0	1	BEAF	
CCCC[C@H](O)C=CC=CC(=O)NCC(C)C	2356495092	FQISRHWNQFKXMA-ZDUSSCGKSA-N	239.359	2.422	0	1	BEAF	
COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C	36384864	KFJSYAGPQADKGX-DZGCQCFKSA-N	245.322	2.031	0	1	BEAF	
CC[C@H](O)C(=O)OCCCCc1ccccc1	95573870	YFQWFUQJELPCEC-ZDUSSCGKSA-N	236.311	2.323	0	1	BEAF	
O=C1COc2cc(-c3cccnc3)ccc2N1	115278570	GFBAAMCNXBMJKQ-UHFFFAOYSA-N	226.235	2.080	0	1	BEAF	
Cc1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2n1	587963504	YPWQVMDLNZAUCB-MRVPVSSYSA-N	247.298	2.310	0	1	BEAF	
N[C@H](COc1ccc(Cl)cc1Cl)N=O	958518056	GJJCFLHCPYGVOF-QMMMGPOBSA-N	235.070	2.423	0	1	BEAF	
CC1(C)CCC[C@@]2(C)[C@@H]3[C@H]4[C@H](O)[C@@]12[C@@H](O)[C@@]34C	2356465014	XFVBOMZXKSHUFI-PBWXBIPYSA-N	236.355	2.191	0	1	BEAF	
Cc1cc([C@@H](C)C(=O)CCO)cc(C)c1O	2356728171	AOHGTFWDXLJRRI-SNVBAGLBSA-N	222.284	2.064	0	1	BEAF	
c1cnn2c(-c3ccc4c(c3)CCO4)cnc2c1	61928604	VWMRMEARVXQYNT-UHFFFAOYSA-N	237.262	2.331	0	3	BEAF	
O=C(CCc1ccccc1)n1cccc1CO	1644147	HZHNRUMSFXBWSE-UHFFFAOYSA-N	229.279	2.253	0	1	BEAF	
O[C@@H](Cc1ccccc1)Cn1cc[nH]c1=S	26495772	VKZBVGIWEVXVDB-NSHDSACASA-N	234.324	2.149	0	1	BEAF	
CC1(C)OC(=O)C[C@]1(O)CCc1ccccc1	39042032	HHLKRPWLNWTGDY-CQSZACIVSA-N	234.295	2.076	0	1	BEAF	
N#CN1CC[C@@H](CCc2ccccc2)C1	66074041	OWHQGUFRPCWXJH-CYBMUJFWSA-N	200.285	2.422	0	1	BEAF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@H](C)C2	2356580392	PWWSISOORXDCMX-IQMDTDKHSA-N	244.338	2.490	0	1	BEAF	
CC1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@]13CC[C@@]2(C)O3	2356648533	GWEJBJSCLWQCIU-ABBQYLIMSA-N	248.322	2.452	0	1	BEAF	
NC(=O)c1c[nH]cc1-c1ccc(Cl)cc1	6536293	NFKYXUDTFXUQQA-UHFFFAOYSA-N	220.659	2.434	0	1	BEAF	
CC1=C[C@H]2c3cccc(N)c3C(=O)C[C@@H]2N(C)C1	13357714	VLDWRHQRFBFPJQ-AAEUAGOBSA-N	242.322	2.199	0	1	BEAF	biogenic
COc1ccc(/C=C/[C@@H](O)CC(C)=O)cc1	29472245	DHKUFWGQQBRFIS-MJRJWQSSSA-N	220.268	2.048	0	1	BEAF	
CC(C)=CCC/C(C)=C/C(=O)NCCCN	95583170	NTSYFSQEWWKRRK-ZRDIBKRKSA-N	224.348	2.144	0	1	BEAF	
COC(=O)CCc1cc(-c2ccccc2)no1	96938655	YTXREVZAOHNBNN-UHFFFAOYSA-N	231.251	2.447	0	1	BEAF	
O=c1oc(-c2ccc3[nH]ccc3c2)ns1	139069337	WRVPWHAZUDPLEQ-UHFFFAOYSA-N	218.237	2.245	0	1	BEAF	
C=CC(C)=C[C@@H]1OC(=O)C2=C[C@H](O)CC(C)(C)[C@H]21	2356434426	QRFZVGKYQBJUGK-WCFLWFBJSA-N	248.322	2.378	0	1	BEAF	
O=C1c2ccccc2O[C@@H]2C=CC(O)=C(O)[C@H]12	2356725539	OJBQZHOLKAXZQY-MNOVXSKESA-N	230.219	2.144	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)[C@@H](N)CCC2	13492235	SWNAPNLHVDTIHF-ZDUSSCGKSA-N	248.326	2.473	0	1	BEAF	
C[C@@H]1N=C(S)N(Nc2ccccc2)[C@H]1C	29335660	UWJBLGQHQDXBCM-IUCAKERBSA-N	221.329	2.392	0	1	BEAF	
CN1[C@H]2CCC[C@@H]1[C@H](OC(=O)c1ccccc1)C2	34802084	ARWACDLWRNGONO-BFHYXJOUSA-N	245.322	2.469	0	1	BEAF	
CCN1C(=O)S/C(=C\c2ccc(N)cc2)C1=O	96905854	WCYPSSIFMWBVSJ-YFHOEESVSA-N	248.307	2.325	0	1	BEAF	
O=C1C[C@H]2C[C@@H](C3CCCCC3)O[C@@H]2O1	103292112	URLPUOYAMYJFLH-JFGNBEQYSA-N	210.273	2.245	0	1	BEAF	
C[C@H](O)CCCCCC/C=C/C(=O)O	219950295	OVBXHXJXSMZLSA-PCYYEKQGSA-N	200.278	2.349	0	1	BEAF	in-vitro
COc1ccc2nc(N(C)C)c(SC)nc2c1	299859634	XYKNTECEZGHJFW-UHFFFAOYSA-N	249.339	2.426	0	1	BEAF	
CC1=CCC(=C(C)CCC(=O)O)C[C@@H]1O	2356325348	XCXSPPWWZZBZIG-NSHDSACASA-N	210.273	2.269	0	1	BEAF	
CC1(C)CCC[C@@]2(C)[C@@H]3[C@H]4[C@H](O)[C@@]12[C@H](O)[C@@]34C	2356465015	XFVBOMZXKSHUFI-QCSJICNYSA-N	236.355	2.191	0	1	BEAF	
CCC[C@H](C)c1cnc2nc(N)nc(N)c2c1C	5114723	UQMAYNJFHMJQRZ-ZETCQYMHSA-N	245.330	2.401	0	1	BEAF	
c1cc2ccc(Cn3ccnc3)cc2cn1	13808228	SIZZGSWTNCSETD-UHFFFAOYSA-N	209.252	2.480	0	1	BEAF	in-vivo
Oc1cncc2nc(-c3ccncc3)ccc12	63539630	IXSIPACYEZRASK-UHFFFAOYSA-N	223.235	2.397	0	1	BEAF	
NC(=O)c1cccc2c1Cc1ccccc1N=C2	64548356	KOPHZJVWBNJLRT-UHFFFAOYSA-N	236.274	2.440	0	1	BEAF	
CCOC(=O)[C@@H]1CCc2nc(S)sc2C1	1772619296	MQEVHVHXZFPOMU-ZCFIWIBFSA-N	243.353	2.100	0	1	BEAF	
CC1(C)C[C@@H]2C[C@]3(C)C[C@@]34COC(=O)C4=C2[C@H]1O	2356720959	PBSKHOCGYINIMJ-SVYABLODSA-N	248.322	2.047	0	1	BEAF	
CON(C)C(=O)/C=C1\CCc2ccc(F)cc21	20665	JECJKWMKHZVFFQ-JXMROGBWSA-N	235.258	2.175	0	1	BEAF	
COc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2	13779776	NRQKPYBPFDFAAT-NXEZZACHSA-N	233.311	2.048	0	1	BEAF	
Oc1ccccc1-c1cc2[nH]ccnc-2n1	100830191	JGNPIAUCAGLUCH-UHFFFAOYSA-N	211.224	2.282	0	1	BEAF	
CO[C@H]1CC[C@](CN)(c2ccccc2)CC1	103263378	VOTAJVXWXKGOSS-HDJSIYSDSA-N	219.328	2.472	0	1	BEAF	
N[C@@H](N=O)c1ccc(Br)cc1	957577779	RUKWLUVOKHKIIY-ZETCQYMHSA-N	215.050	2.173	0	1	BEAF	
COc1ccc([C@@H]2NN=C3CCC[C@H]32)cc1	1857545983	WSBFMKGCZLWAMM-YPMHNXCESA-N	216.284	2.496	0	1	BEAF	
CC=CC=C(C)C(=O)N[C@@H](CO)CC(C)C	2356322810	BITFKLCIIJKNRC-GFCCVEGCSA-N	225.332	2.032	0	1	BEAF	
O=C(O)C[C@@H](O)C=CC=Cc1ccccc1	2356475103	OSPMYBMOVIBYNI-LBPRGKRZSA-N	218.252	2.092	0	1	BEAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC[C@H]1[C@@H](O)C2	2356770178	ZGSOLQXLLYUJKG-NAWOPXAZSA-N	210.317	2.089	0	1	BEAF	
CCc1cc(N)cc2nc(NC(C)C)oc(=O)c12	27548260	XLEAHYSLMVXVSX-UHFFFAOYSA-N	247.298	2.153	0	1	BEAF	
Cc1cc2nncn2nc1-c1ccc(F)cc1	27657399	QUAIUHBHJFBOOK-UHFFFAOYSA-N	228.230	2.239	0	1	BEAF	
C[C@]1(c2ccccc2)OCC[C@H](CCN)O1	95555870	XYKWPPPIKRYRLF-STQMWFEESA-N	221.300	2.014	0	1	BEAF	
CN(C(=O)c1ccn[nH]1)c1ccccc1Cl	222248272	RUGIJXZTZFLTCW-UHFFFAOYSA-N	235.674	2.340	0	1	BEAF	
CC(=O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526469	VKPIXKHWBGAGBO-AWEZNQCLSA-N	244.290	2.488	0	1	BEAF	
O=C1OCCC/C1=C\Nc1ccccc1	1857755611	OFOTXGOGHOCRQE-MDZDMXLPSA-N	203.241	2.319	0	1	BEAF	
O=C1CCCc2cc3c(cc21)CC[C@@H]3C(=O)O	1642170	PQHBNWIRMTXQRX-JTQLQIEISA-N	230.263	2.320	0	1	BEAF	
CC1(C)SCc2nc3ncccc3n21	13214721	PBXFJWDGCXRHRO-UHFFFAOYSA-N	205.286	2.371	0	1	BEAF	
CCCOc1nccnc1[C@H]1CN2CCC1CC2	13743099	OMUAJMMRMCPDBL-LBPRGKRZSA-N	247.342	2.075	0	1	BEAF	
CC1=CC(=O)O[C@H](C[C@H]2CCCCN2C)C1	15148367	JFFVCKNYHMIHTF-NEPJUHHUSA-N	223.316	2.123	0	1	BEAF	endogenous,in-man
O=C1CCCC2=C3CCCN4CCC[C@H](CN12)[C@H]34	33830579	CDDHEMJXKBELBO-IAQYHMDHSA-N	246.354	2.141	0	1	BEAF	biogenic,in-vitro
c1ccc(C2CC2)c(COC2=NCCN2)c1	45245296	UFTDWENCKFGQDO-UHFFFAOYSA-N	216.284	2.040	0	1	BEAF	in-vitro
Cc1cccc(NC(=O)c2nc(C)cs2)n1	82260484	KQAWZCSWRMOJKX-UHFFFAOYSA-N	233.296	2.407	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@@H]4OCC(=CC[C@H]12)[C@H]43	86028084	WLRHPKXUDFBEPM-PBOSXPJTSA-N	248.322	2.311	0	1	BEAF	endogenous,in-man
O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O	95587316	QONXDCNKLRKZKF-ZZXKWVIFSA-N	248.669	2.299	0	1	BEAF	
O=C1CCc2c(nc3cccc4c3c2CC4)C1	587215496	PEGNXAKBAPBOBJ-UHFFFAOYSA-N	223.275	2.391	0	1	BEAF	
Nc1cncc(-c2nc3ccnc(Cl)c3[nH]2)c1	587254114	MAANCZDLRQZYHA-UHFFFAOYSA-N	245.673	2.256	0	1	BEAF	
CC(C)(C)[C@H](N)c1nc2cc3cn[nH]c3cc2[nH]1	587259004	OZVACRPCGDXNBN-LLVKDONJSA-N	243.314	2.485	0	1	BEAF	
CC(C)[C@@H]1O[C@@H](C)Cc2nc(S)nc(O)c21	169302581	QAPFBRIUCJMIHT-RCOVLWMOSA-N	240.328	2.129	0	3	BEAF	
N[C@@H]1Nc2ccccc2CN1c1ccccc1	26823968	XQLSOQYTDJFXEF-CQSZACIVSA-N	225.295	2.361	0	1	BEAF	
CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(CO)CO	38953784	LJZYYCCZNUEOGH-RQJABVFESA-N	236.355	2.360	0	1	BEAF	
CC1(C)C(=O)CC[C@]23CO[C@H]4OCC(=CC[C@H]12)[C@H]43	86028098	WLRHPKXUDFBEPM-OPQSFPLASA-N	248.322	2.311	0	1	BEAF	in-man
O[C@H]1C[C@H]2C[C@@H](C3CCCCC3)O[C@H]2O1	103293559	BTOOMMSARUJSAL-KXNHARMFSA-N	212.289	2.037	0	1	BEAF	
Cc1cnc2c(c1)CCC[C@@H]2C1=NCCCN1	169314313	GHBLZZBVLSRRRF-LBPRGKRZSA-N	229.327	2.202	0	1	BEAF	
C[C@@H](F)[C@@H](N)c1nc2c(F)cnc(Cl)c2[nH]1	587125182	ROORFXFNGMPSMU-NQXXGFSBSA-N	246.648	2.108	0	1	BEAF	
CCc1[nH]c2cc(F)ccc2c1-n1cncn1	587635486	IVBFDEJMYUCNRT-UHFFFAOYSA-N	230.246	2.450	0	1	BEAF	
CC[C@H]1C(=O)CC[C@@]12NCCc1c(C)ccnc12	963070553	OCVGAUYGFKTRLG-SWLSCSKDSA-N	244.338	2.120	0	1	BEAF	
O[C@]1(c2ccccc2)CNCCc2ccccc21	4029126	XIWKEQAHMUGEMX-INIZCTEOSA-N	239.318	2.068	0	3	BEAF	biogenic
O=c1c2ncccc2sn1-c1ccccc1	13738555	KQUHIKCKJJNJIA-UHFFFAOYSA-N	228.276	2.447	0	1	BEAF	
O[C@H]1CCCC[C@H]1N1C=N[C@H](c2ccccc2)C1	28231289	UOSZMHCGVBXKIX-ZNMIVQPWSA-N	244.338	2.375	0	1	BEAF	
NC(=S)N1N=C2CCCC[C@@H]2[C@H]1c1ccco1	169722512	VWBIQNFSFHCRAW-KWQFWETISA-N	249.339	2.426	0	1	BEAF	
CN(C)[C@]1(c2ccccc2)CC[C@@H](N)CC1	299829659	KVRGHMFZWJMOBY-HDJSIYSDSA-N	218.344	2.345	0	1	BEAF	
CCC[C@@H]1CC=C[C@H](O)CCOC(=O)C1	2356339943	CASPZVOADDYHKH-MNOVXSKESA-N	212.289	2.047	0	1	BEAF	
CC[C@@H](C)c1cnc2nc(N)nc(N)c2c1C	5114972	HKBUPBPYXKXWBQ-ZCFIWIBFSA-N	231.303	2.011	0	1	BEAF	
CCN(C)C(=O)Oc1ccc2c(c1)[C@H](NC)CC2	13492214	MZIWFTSSRZWRER-CYBMUJFWSA-N	248.326	2.344	0	1	BEAF	
CCOc1cc(CN(C)C)cc(OCC)c1O	13651547	BWKYDFBLYMOKRP-UHFFFAOYSA-N	239.315	2.251	0	1	BEAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@]12OC[C@@H](CO)O2	31475161	ZBJCYZPANVLBRK-RNJOBUHISA-N	228.332	2.183	0	1	BEAF	endogenous,in-man
Cc1[nH]n(C(C)C)c2nc(C3CCOCC3)nc1-2	103585784	LCZJNFBQQMGBLM-UHFFFAOYSA-N	248.330	2.494	0	1	BEAF	
C1CN[C@@H]2[C@H](C1)C[C@H]1C[C@@H]2CN2CCCC[C@H]12	299830803	PCTYDEAPIWWHMV-XLWJZTARSA-N	234.387	2.249	0	1	BEAF	
COc1ccc2c(c1)C1=NCCCN1S2	299869156	UBFTYQRANHFEFJ-UHFFFAOYSA-N	220.297	2.168	0	1	BEAF	
CC[C@H](O)c1nc2c(F)cnc(Cl)c2[nH]1	586900466	KFVJCAQDINSAQM-YFKPBYRVSA-N	229.642	2.194	0	1	BEAF	
Nc1ccnc2[nH]c(-c3occ4c3CCC4)nc12	586905358	MMOXKHRHHPOBMH-UHFFFAOYSA-N	240.266	2.289	0	1	BEAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccc(O)c2[nH]1	587963876	VFSWUOXLHNIQKB-RKDXNWHRSA-N	244.294	2.426	0	1	BEAF	
N[C@@H](Cc1nc(-c2ccccc2O)cs1)N=O	958040014	OLSNAYMCNODZKU-SNVBAGLBSA-N	249.295	2.109	0	1	BEAF	
CC(C)(O)[C@@H]1CC[C@@H]2CO[C@@]3(C)C=CO[C@]23C1	2356753520	GDDABBOXGREHBN-MHDGFBEUSA-N	238.327	2.245	0	1	BEAF	
COc1cccc2c1C[C@H](NC(=O)C(C)C)CC2	13833090	HZTOTRYTWHWECE-GFCCVEGCSA-N	247.338	2.325	0	1	BEAF	
CCCCC/C=C(/C(=O)O)[C@H](C)C(=O)OC	14439140	VLKIBLGHVSBSQN-WKMLFNHBSA-N	228.288	2.387	0	1	BEAF	
C[C@@H]1CC(=O)O/C(=C/Br)C1	29210534	DHRJVWUMCVREIZ-WHEKYOLUSA-N	205.051	2.196	0	1	BEAF	
CCCCOc1cccc(C(=O)O)c1C(=O)O	39270036	QPFBMSRTTJUMHT-UHFFFAOYSA-N	238.239	2.262	0	1	BEAF	
CNCC12C3[C@@H]4CC[C@H]1[C@@H]4[C@H]1[C@H]3CC[C@H]12	169347935	XDOGHGRAZIXIAD-RRMPHPIDSA-N	203.329	2.134	0	1	BEAF