smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCC=C[C@@H]1C=CCC[C@@H]1C(C)=O	2356379114	IMHIJGMIQCMEIW-HUUCEWRRSA-N	220.356	4.294	0	1	BIAF	
CCCCO[P@]1(=O)C=CC(Cl)=C(C)C1	1629078	QSJKCCKVFDWHLZ-CQSZACIVSA-N	234.663	4.121	0	1	BIAF	
CC(=O)CCc1ccc2cc(Cl)ccc2c1	169333156	QDTLVDMJFRFDPV-UHFFFAOYSA-N	232.710	4.015	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(SC)cc2[nH]1	586887206	FNXTYIABUXKEKG-HZMBPMFUSA-N	246.379	4.188	0	1	BIAF	
CO[C@]1(C)CC[C@@]23[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@@H]13	96086115	KGDMYCGPRNMUSW-ZTYXSZCMSA-N	236.399	4.120	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C	100085763	HICYDYJTCDBHMZ-GUIRCDHDSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)=CCC[C@@H](C)c1ccc(CO)cc1	231189398	FVVUIXKKLJOYDU-CYBMUJFWSA-N	218.340	4.029	0	1	BIAF	
CCCC/C=C/c1nc2c(C)ccc(C)c2[nH]1	587965127	HFLCLJCXDPCYFU-BQYQJAHWSA-N	228.339	4.383	0	1	BIAF	
C/C1=C\[C@H](O)[C@H](C(C)C)CC/C(C)=C/CC1	34163353	PXMCURAOQSNMOZ-ZTJVYCIYSA-N	222.372	4.086	0	1	BIAF	
C/C=C/CCCC/C=C/CCCOC(C)=O	15146074	JTFZXYCEIADZOS-SCPMJEMWSA-N	224.344	4.022	0	1	BIAF	
CC1=CC[C@@H]2C[C@H]3[C@@H](C)CC[C@]13C2(C)C	70454099	KVQOADNSNSUAJT-QJZXMWHDSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CO[C@H]1c2c(C)coc2C[C@H]2CCC[C@@H](C)[C@]21C	85767732	JRLLKNNCOWNIBL-AVRGHOLYSA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
Nc1c(Cc2ccccc2)ccc2ccccc12	27194598	ZRIAMHKLQBXSHQ-UHFFFAOYSA-N	233.314	4.013	0	1	BIAF	
CCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2N	29134989	QNLQOOHWMSFYCF-LXINESAQSA-N	235.415	4.110	0	1	BIAF	
C[C@H]1CC=C2[C@H]1C[C@@H]1CC[C@]2(C)C1(C)C	104370729	CGKPYZICXYDFLF-ASHKBJFXSA-N	204.357	4.415	0	1	BIAF	in-man
CC1=CC[C@@H](/C(C)=C/C=C/C(C)(C)O)CC1	299831817	ZNNIYXZQRRBFOX-ZFIPEABMSA-N	220.356	4.006	0	1	BIAF	
CCC=CCCOC(C)OCCC=CCC	2356285745	KCPFRJBAXWUXIG-UHFFFAOYSA-N	226.360	4.078	0	1	BIAF	
CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@@]2(C)[C@@H]13	100200025	VLXDPFLIRFYIME-YYFQZIEXSA-N	204.357	4.271	0	1	BIAF	in-vitro
CC[C@@H](C)C(=O)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	238731473	DTDZVKDFZIZHNL-FJJYHAOUSA-N	222.372	4.064	0	1	BIAF	
C[C@H]1CC[C@H]2[C@@H]([C@H]3[C@@H](C)CC[C@@H]13)C2(C)C	238760697	UIDUJXXQMGYOIN-LHEWDLALSA-N	206.373	4.351	0	1	BIAF	
CC(C)(C)c1ccc2nc(C3=CCCC3)[nH]c2c1	586885813	WTYZKMMEPYVHCF-UHFFFAOYSA-N	240.350	4.428	0	1	BIAF	
C=COc1ccc(C)cc1C(=C)/C=C/C	69482182	OVFBJUKEYBTXJI-FNORWQNLSA-N	200.281	4.107	0	1	BIAF	biogenic,in-vitro
CCCCCc1cnc2cccc3c2c1CC3	587213483	JBVBBIDXDZFOGY-UHFFFAOYSA-N	225.335	4.066	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(C)C	2555228	HICYDYJTCDBHMZ-COMQUAJESA-N	204.357	4.415	0	1	BIAF	in-vitro
C[C@@H]1CC[C@@H]2[C@H]1C[C@H]1CC[C@@]2(C)OC1(C)C	257525225	QRVMFXFSGYDNJI-ZHZXCYKASA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC(C)[C@@H]1CC[C@H](C)[C@]23C=C[C@H](C)[C@H]2[C@H]13	2356439085	DFBLVEBCAFIEDH-WCBJTDJXSA-N	204.357	4.127	0	1	BIAF	
CC(=O)[C@@H]1[C@H](C(C)C)CC[C@@]2(C)CCC[C@@H]12	257545326	SSCVGFQOFLDIGI-BYNSBNAKSA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C	25990446	XSRZEAAYCKNXJZ-UHFFFAOYSA-N	248.329	4.156	0	1	BIAF	
CC1(C)[C@H]2CC[C@]3(C2)[C@@H]1C(CCO)=CCC3(C)C	59778622	FGNGZCVKAOROFW-VBQJREDUSA-N	248.410	4.168	0	1	BIAF	in-vitro
CC(C)[C@]1(C)CCCc2cc(F)ccc21	103192336	BVDAIPXHAUMHPY-AWEZNQCLSA-N	206.304	4.076	0	1	BIAF	
C[C@@H]1CC=C[C@]2(CC=C[C@@H]3CCC[C@@H]32)C1	2356393918	XOEYBYPTXWXMEE-QPSCCSFWSA-N	202.341	4.335	0	1	BIAF	
CC(=O)[C@H]1CCC=C([C@H]2CC=C(C)C2(C)C)C1	64624704	HACJETWNWTXEIC-DZGCQCFKSA-N	232.367	4.294	0	1	BIAF	in-vitro
CCC1=CN(Cc2cccc(Cl)c2)[CH]C=C1	2356854858	JNKZNZCSDFNWKU-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
Clc1c2ssnc-2c2ccccc12	216025290	HUAAZGOZOZTGCR-UHFFFAOYSA-N	225.725	4.116	0	1	BIAF	
O=Cc1ccc([C@@H]2CC=C[C@H]3CCCC[C@@H]32)cc1	2356559400	AAKSZKGMJDMLKF-PVAVHDDUSA-N	240.346	4.349	0	1	BIAF	
C[C@@H]1CC=CC2=CC[C@@H]3[C@@H](C3(C)C)[C@]21C	85540899	AOKPBPDKGDLBCJ-PBOSXPJTSA-N	202.341	4.191	0	1	BIAF	biogenic,in-vitro
CC[C@H](C)CCCCC[C@@H](C)CCC(=O)O	15119739	PSGIGILMTSKVKI-QWHCGFSZSA-N	228.376	4.484	0	1	BIAF	biogenic
CCCc1ccc([C@H]2CC[C@H]3CCCCN32)cc1	26727993	GUXZLMJGWRSRDU-IAGOWNOFSA-N	243.394	4.329	0	1	BIAF	
CCCCC[C@@]1(C)C=Cc2ccc(OC)cc2O1	27527128	YQZDFOAWPXOYFE-INIZCTEOSA-N	246.350	4.440	0	1	BIAF	
ClC(Cl)(Cl)c1nccc2ccccc12	166809437	YEBMAGHUNKNVTQ-UHFFFAOYSA-N	246.524	4.062	0	1	BIAF	
CC1=CCC(C)(C)C[C@@H](O)CC(C)=CCC1	2356489514	AKGDUZYRIHUKMK-AWEZNQCLSA-N	222.372	4.230	0	1	BIAF	
CC1=CC[C@H]([C@@H](C)CCNCc2ccco2)CC1	49783619	NZSSKHOCGBXKMF-GJZGRUSLSA-N	247.382	4.142	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C	102945317	HICYDYJTCDBHMZ-XFMPKHEZSA-N	204.357	4.415	0	1	BIAF	
c1cc2c3c(c(C4CCCCC4)cnc3c1)CC2	587213575	KLHHIWLHFKKTOS-UHFFFAOYSA-N	237.346	4.381	0	1	BIAF	
C=CC(C)=CC=C[C@@H](C)CC(=O)CC(C)C	2356527268	AWGDIGKABLURJO-CQSZACIVSA-N	220.356	4.316	0	1	BIAF	
CC1(C)O[C@@]2(C)CCC[C@]3(C)CC[C@H]1C[C@H]23	15159962	XTWXRRVDVNEGRE-VIRABCJISA-N	222.372	4.160	0	1	BIAF	biogenic
c1ccc(-c2cccc(-c3cccs3)n2)cc1	40380116	FRPDQYNRRUQHSX-UHFFFAOYSA-N	237.327	4.477	0	1	BIAF	
C[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@H]13)[C@@]42C	238736327	XPWRIXBORAHMCD-QPXLLFJUSA-N	204.357	4.105	0	1	BIAF	
CC(C)[C@@H]1O[C@@]2(C)CC[C@@H]3[C@H](C)CC[C@@]13C2	2356619777	SWPWNLQMJDQTRD-MRLBHPIUSA-N	222.372	4.016	0	1	BIAF	
Cc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1	3798650	QFTUTAJNKIKFMS-CMDGGOBGSA-N	238.330	4.488	0	1	BIAF	
c1ccc2c3c(ccc2c1)CCC[C@@H]3c1c[nH]cn1	13757212	CLHMVDANOJMUOG-OAHLLOKOSA-N	248.329	4.031	0	1	BIAF	
C[C@@H]1c2ccoc2C[C@@]2(C)[C@H](C)CC[C@@]12C	38339429	NGSKTZPAGBXNRL-FIXIBIHLSA-N	218.340	4.382	0	1	BIAF	
CC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(C)O1	231209259	FMRYSKILCWLXDC-PAPYEOQZSA-N	222.372	4.160	0	1	BIAF	
FC(CNC1CCCCC1)=C1CCCCC1	13611584	JSCONPJYKVBKMC-UHFFFAOYSA-N	225.351	4.096	0	1	BIAF	
CCCCCC[C@H](CC)C(=O)CC(=O)CCC	15204808	ZDIRYKYTPBOIJD-ZDUSSCGKSA-N	240.387	4.311	0	1	BIAF	
Cc1ccc(/C=C/C=C/C(=O)c2ccccc2)cc1	34349076	BTAFHUXPKBPDCB-YLNKAEQOSA-N	248.325	4.447	0	1	BIAF	
CCCn1c(-c2ccccc2)cc2c1CCC2	34597808	VWGNDEXSDXJQBL-UHFFFAOYSA-N	225.335	4.054	0	1	BIAF	
CC(C)=CCC=C(C)[C@H]1CC=C(C)[C@H](O)C1	2356669004	JJTAPKJBNBBXRN-LSDHHAIUSA-N	220.356	4.006	0	1	BIAF	
C[C@@H]1CCC[C@@]2(C)c3occc3CC[C@@]12C	14594047	RZAVBLXEFARMMG-UGFHNGPFSA-N	218.340	4.310	0	1	BIAF	biogenic
CC(C)C[C@@H]1OCCC(Cl)=C1[Si](C)(C)C	195264640	GJIBIFVRAKWLOD-NSHDSACASA-N	246.854	4.192	0	1	BIAF	
CCC[C@H](C)C[C@H](C)CCC[C@@H](C)C(=O)OC	238738297	OGIWJBHFWGCRAX-BFHYXJOUSA-N	242.403	4.428	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@H]3C1=CC[C@@]3(C)CC2(C)C	238741453	LXVDTAOGFYGAQD-OPQSFPLASA-N	204.357	4.415	0	1	BIAF	
CC=CCCCCCCCCCCCO	2356639213	IFNFLRVTYVLZAP-UHFFFAOYSA-N	212.377	4.456	0	1	BIAF	
c1ccc(-c2ccc3ccccc3[o+]2)cc1	1670024	NWKFECICNXDNOQ-UHFFFAOYSA-N	207.252	4.381	0	1	BIAF	biogenic,in-man
C/C1=C\[C@@H](O)[C@H](C(C)C)CC/C(C)=C/CC1	34163355	PXMCURAOQSNMOZ-PHJGOXBOSA-N	222.372	4.086	0	1	BIAF	
C[C@H]1CC[C@@H]2C(C)(C)C[C@@]3(C)CC=C[C@@]123	85884786	VHIAMHVUKUKCHP-CTHBEMJXSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC1(C)CO[C@@H](c2ccccc2)c2ccccc21	971617	VNZQCGKBTRYOGI-INIZCTEOSA-N	238.330	4.084	0	1	BIAF	
CCC/C=C(\CC)c1nc2ccccc2[nH]1	299832664	QMWIJSADQZHJPF-DHZHZOJOSA-N	214.312	4.156	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1	586892116	UEDWSOZAZZPSFH-ABAIWWIYSA-N	228.339	4.083	0	1	BIAF	
CC1(C)CCC(Cc2nc3ccccc3[nH]2)CC1	587961815	XYYGHOIBMJAHPD-UHFFFAOYSA-N	242.366	4.322	0	1	BIAF	
CC[C@@H]1C[C@H]2[C@H](CCCC2(C)C)CS1	2356457101	CUXIHHPKWVNJEN-UTUOFQBUSA-N	212.402	4.344	0	1	BIAF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@H]1O	13377380	ZOYAMQNIYAMHTE-SOUVJXGZSA-N	222.372	4.086	0	1	BIAF	biogenic
Cc1cc(-c2cc3c4c(cccc4n2)CC3)c(C)o1	587216273	YIBKMHYUCIROGK-UHFFFAOYSA-N	249.313	4.210	0	1	BIAF	
CC(C)[C@]12C[C@H](C)[C@H]3CC[C@](C)(C[C@@H]3C1)O2	2356855139	QZTKLONTIHDGDU-JARUQAPTSA-N	222.372	4.016	0	1	BIAF	
CCC=CC=CCCCCCCOC(C)=O	2356522564	LLRZUAWETKPZJO-UHFFFAOYSA-N	224.344	4.022	0	1	BIAF	
C=C/C(C)=C/C=C/[C@](C)(O)CCC=C(C)C	15213310	VJBVZYOKPWWGLN-QNAJNTCHSA-N	220.356	4.172	0	1	BIAF	
CC[C@H](N=O)/C(C)=C/c1cnc2ccccc2c1	169723662	JXZFSSIAYUVTDT-ZHZWZMEUSA-N	240.306	4.183	0	1	BIAF	
CC(C)=CCCC=C(C)COC(=O)CC(C)C	2356635181	VKULUTKCTSMXPO-UHFFFAOYSA-N	238.371	4.268	0	1	BIAF	
CCC[C@H](C)[C@@H]1OC(=O)[C@H](CC(C)C)C[C@H]1C	2356801458	QQLNQYVTZYNPEM-DGAVXFQQSA-N	240.387	4.037	0	1	BIAF	
C[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1	38592842	XGUZZPBTOANTPR-CQSZACIVSA-N	248.329	4.159	0	1	BIAF	in-vivo
C[C]1C=CC(C)=CN1Cc1cccc(Cl)c1	2356838152	LQRGMWPQQGPVAE-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
c1cc2cc(Cc3ccc4[nH]ccc4c3)ccc2[nH]1	1650332	LCLLKZHSCXZJDQ-UHFFFAOYSA-N	246.313	4.240	0	1	BIAF	
COc1ccc2occ(-c3ccc(F)cc3)c2c1	146093445	XTNNMUSMTHRGFU-UHFFFAOYSA-N	242.249	4.248	0	1	BIAF	
c1ccc([C@H]2[C@@H]3CCc4ccccc4[C@H]32)cc1	195031815	NPAIOWALHYRYQL-YESZJQIVSA-N	220.315	4.130	0	1	BIAF	
C[C@H]1CC(C)(C)c2nc3cccc4c3c(c21)CC4	587213464	IPZMONHWDXZCHP-JTQLQIEISA-N	237.346	4.118	0	1	BIAF	
CC[C@@H]1C[C@@H]2[C@H](CCCC2(C)C)CS1	2356457098	CUXIHHPKWVNJEN-IJLUTSLNSA-N	212.402	4.344	0	1	BIAF	
C[C@H]1CC[C@@]2(C)[C@@]3(C)C[C@@H]4[C@@H](C[C@H]13)[C@]42C	100781036	XPWRIXBORAHMCD-PHEBXWRMSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
CC[C@@H](C)c1ccc2[nH]c(C)c(N=O)c2c1	587642942	QMHZGLFMFRCXDP-MRVPVSSYSA-N	216.284	4.388	0	1	BIAF	
Cc1coc2c(O)c3c(c(C)c12)[C@@H](C)CC=C3	13300601	FODSYHRFMKIVST-QMMMGPOBSA-N	228.291	4.276	0	1	BIAF	
CC12C[C@H]3C[C@H](C1)CC(c1ccc(O)cc1)(C3)C2	100944160	GWLXAUXBXRXKAV-QJRTVWDNSA-N	242.362	4.250	0	1	BIAF	
C[C@H]1CC[C@@]23[C@H]1C[C@@H](CC[C@H]2C)C3(C)C	238782535	MVZZUMCHPFHUOS-PFFFPCNUSA-N	206.373	4.495	0	1	BIAF	
CC=CCc1ccccc1C=CCCCC(=O)O	2356647894	XLDYJIUEUAFBNR-UHFFFAOYSA-N	244.334	4.073	0	1	BIAF	
C[C@H]1CCCC2=CC[C@H]3[C@@H](C3(C)C)[C@]21C	100778625	FOBXOZMHEKILEY-NHULGOKLSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
Cc1cccc(-c2ccc3c(c2)[C@@H]2C[C@@H]3CCN2)c1	102845835	FBNKVZSZTNXOQU-YJBOKZPZSA-N	249.357	4.184	0	1	BIAF	
C[C@H]1CCC[C@@]23C[C@H]4[C@@H](C[C@]12C)[C@@]4(C)C3	257620195	XGEWXQPYPMTSBD-QAIIKZMUSA-N	204.357	4.249	0	1	BIAF	
C[C@H]1C[C@@H](C)Cc2c1nc1cccc3c1c2CC3	587214403	UFPDLQZWXSTXRK-MNOVXSKESA-N	237.346	4.019	0	1	BIAF	
CC[C@]1(C)[C@H](CO)CC=C2[C@@H]1CCCC2(C)C	14764944	FJTAPRWKOZSAMT-DUVNUKRYSA-N	236.399	4.168	0	1	BIAF	biogenic
CCOc1ccc(/C=C/c2ccccc2)cc1	40567616	RLRCWQWSORLJCF-CMDGGOBGSA-N	224.303	4.256	0	1	BIAF	
COc1ccc2occ(-c3ccc(C)cc3)c2c1	146063411	AEKKGKUSPCCSIR-UHFFFAOYSA-N	238.286	4.417	0	1	BIAF	
Clc1cccc(-c2csc(CC3CC3)n2)c1	587920915	QZTGDQGRSNQNRE-UHFFFAOYSA-N	249.766	4.416	0	1	BIAF	
C1=C(/C=C/Cc2ccccc2)COc2ccccc21	73197987	WVIKACICEITFCC-UXBLZVDNSA-N	248.325	4.261	0	1	BIAF	
Fc1ccc(/C=C/c2cc(F)cc(F)c2)cc1	36159906	AISCLLWJTMIDPD-OWOJBTEDSA-N	234.220	4.274	0	1	BIAF	
CCCCC/C=C\[C@@H]1C=CCC[C@@H]1C(C)=O	238751913	IMHIJGMIQCMEIW-IKQZUGGXSA-N	220.356	4.294	0	1	BIAF	
CC(C)(C)[C@H]1Cc2c1nc1cccc3c1c2CC3	587214073	NULCFWNBPHCSTN-ZDUSSCGKSA-N	237.346	4.019	0	1	BIAF	
Cc1ccc(C2=Nc3ccccc3SC2)cc1	1720615	SFKYSWWVKDKMII-UHFFFAOYSA-N	239.343	4.222	0	1	BIAF	
c1ccc2c(c1)CC[C@H]1[C@H](c3ccsc3)[C@H]21	195280657	LFQRCKYTAFAFTL-SOUVJXGZSA-N	226.344	4.192	0	1	BIAF	
C[C@H]1CC[C@H]2C[C@@H]3[C@H](C)CC[C@@]13OC2(C)C	2356387806	IFJIYCZAVLQVNL-NLRWUALESA-N	222.372	4.016	0	1	BIAF	
CC1(C)CC(=O)C[C@]2(C)[C@@H]3CCC=C[C@H]3CC[C@H]12	2356805934	VLBMJAJQQGEDLZ-DPAVQSFQSA-N	246.394	4.374	0	1	BIAF	
CC1=C[C@H](CCCC(C)C)C(C)(C)C[C@H]1O	2356795043	IFUDMQXRXBLRFZ-UONOGXRCSA-N	224.388	4.166	0	1	BIAF	
CS[C@H]1C=C(C(C)C)CC[C@@]1(C)SC	5715495	HDMDTBNXVLZBIK-NWDGAFQWSA-N	230.442	4.216	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/[C@H](O)[C@H](C)CCC1	220815935	YAADQSLRHDRMAP-SYLDDSGQSA-N	222.372	4.086	0	1	BIAF	
CC1(C)CCCC2=C1CC[C@@](C)(CCO)C2	34623608	BCRZEHCIGDIXBQ-HNNXBMFYSA-N	222.372	4.066	0	1	BIAF	
COc1cc(/C(C)=C\CC=C(C)C)c(O)cc1C	82047581	BRXZTTIPPBFGIO-WQLSENKSSA-N	246.350	4.469	0	1	BIAF	
C=Cc1ccc(-c2nc3c(C)cccc3[nH]2)cc1	586882301	ZTBCQISQOSGWQH-UHFFFAOYSA-N	234.302	4.181	0	1	BIAF	
CC[C@]1(C)CC[C@H](C(C)(C)O)C[C@H]1C(C)C	2356350457	CLOKFLXPRYVDNX-KCQAQPDRSA-N	226.404	4.246	0	1	BIAF	
CCC(C)(C)OC(=O)C1=CC[C@H](C(C)C)CC1	14588921	ODJNPQQFADHHKB-LBPRGKRZSA-N	238.371	4.101	0	1	BIAF	biogenic
c1ccc([C@@H]2C[C@@H](c3ccccc3)N=N2)cc1	39254917	OXKMXFFCZFWVQJ-GJZGRUSLSA-N	222.291	4.325	0	1	BIAF	
Clc1cc(Cl)cc(Nc2nccs2)c1	77983331	BVWWJELVEOJNCG-UHFFFAOYSA-N	245.134	4.194	0	1	BIAF	
CC1=C[C@]2(C)CC[C@H]1C[C@H]1[C@@H](C)CC[C@H]12	95914884	XAAMMPKFMNZIIC-RCXZEQIESA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC1=CCC(C)(C)C[C@H](O)CC(C)=CCC1	2356489515	AKGDUZYRIHUKMK-CQSZACIVSA-N	222.372	4.230	0	1	BIAF	
CC1=CCC(C)(C)C=CCC(CO)=CCC1	2356499322	BNIJVJLOOJVDGU-UHFFFAOYSA-N	220.356	4.008	0	1	BIAF	
CCCCCC[C@@H]1CC[C@@H]2CCC[C@@H](C)N21	5782872	FXVLYQQDXQNTHV-KFWWJZLASA-N	223.404	4.362	0	1	BIAF	biogenic
CC(C)[C@@H]1CC[C@]2(C)O[C@@]3(C)CCC[C@H]2[C@H]13	238772295	MPEMLGRPIWPFCU-YTFOTSKYSA-N	222.372	4.016	0	1	BIAF	
CC1=CC[C@H](C2=CC[C@@H]([C@H](C)O)CC2)C1(C)C	263614739	SPPFYUIXLQODFZ-GZBFAFLISA-N	234.383	4.086	0	1	BIAF	in-vitro
C=Cc1ccc(-c2nc3c(F)cccc3[nH]2)cc1	586880723	GPYYOOUXIVADGM-UHFFFAOYSA-N	238.265	4.012	0	1	BIAF	
CC(C)=CCCC(C)=CC[C@H]1CCCC1=O	2356317238	ZNSALEJHPSBXDK-CQSZACIVSA-N	220.356	4.438	0	1	BIAF	
CC1=CC(C)=CN(Cc2cc(C)cc(C)c2)[CH]1	2356823322	GLKXAMUQRRDOBX-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
C[C@@H]1C/C(=C\c2cccnc2)c2ccccc21	13610869	KMRIBBKLCIMDTB-HLVNSREUSA-N	221.303	4.129	0	1	BIAF	in-vivo
Cc1ccccc1Cc1ccc2ccccc2c1O	27197917	CFDYAGKMKWEKLW-UHFFFAOYSA-N	248.325	4.445	0	1	BIAF	
CC(C)c1cccc([C@@H](C)C2CC2)c1O	1772593746	BMEARIQHWSVDBS-JTQLQIEISA-N	204.313	4.029	0	1	BIAF	
CC1=CCC(=C(C)C)C[C@H](O)C(C)=CCC1	2356496960	URBDUDPFJJLTRI-HNNXBMFYSA-N	220.356	4.150	0	1	BIAF	
CC(C)[C@H]1CC[C@@H](C)c2ccc(C=O)cc21	2356536883	UCACDBOTALIOFA-DGCLKSJQSA-N	216.324	4.136	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@]3(C)CC[C@@H](C[C@]12C)C(C)(C)O3	2356560931	KCGWGLXQHUVIOD-STGWMILLSA-N	236.399	4.406	0	1	BIAF	
Fc1ccc(C2=Nc3ccccc3SC2)cc1	40833706	RKDPYJHQLWJRGW-UHFFFAOYSA-N	243.306	4.052	0	1	BIAF	
c1ccc(-c2c[nH]c3c4ccccc4nc-3c2)cc1	101369333	GUWDEEZVYKOSKB-UHFFFAOYSA-N	244.297	4.335	0	1	BIAF	
C[C@H](N=O)c1ccc2c3ccccc3n(C)c2c1	169687845	UBTRXBCRDWVRER-JTQLQIEISA-N	238.290	4.159	0	1	BIAF	
C=C1O[C@]2(OC)C[C@]3(C)CCCC[C@H]3CC2=C1C	2356656966	PVXKCPHTCXVMAV-CWRNSKLLSA-N	248.366	4.180	0	1	BIAF	
Oc1ccc(NC2CCCCC2)c2ccccc12	45285351	JNIUFYOCOKGFDL-UHFFFAOYSA-N	241.334	4.290	0	1	BIAF	in-vivo
C1=C[C@H]2C[C@@H]1C[C@H]2c1cc2c3c(cccc3n1)CC2	587214779	YTFKPILVMAACOP-OSAQELSMSA-N	247.341	4.013	0	1	BIAF	
Cc1c(-c2cccc(F)c2)[nH]c2cccc(F)c12	587634800	RRACVWKEOBWJFZ-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC(C)CCC(=O)OCCCC1=CCCC=C1	2356354347	ZGKQIZRKXMUOBP-UHFFFAOYSA-N	236.355	4.022	0	1	BIAF	
CC1=CC[C@H](C=C2CCC=C2C)C(C)(C)O1	2356754806	MYZKUEUGZJCSJL-CQSZACIVSA-N	218.340	4.372	0	1	BIAF	
C[C@@H]1CC=C[C@@]2(C)c3occc3C=C[C@@]12C	2356774642	ALOFZWHKHXAOLR-UGFHNGPFSA-N	214.308	4.166	0	1	BIAF	
Cc1cc2oc(C)c(C)c2c2c1CC[C@@H]2C	14587226	BZUSCMNYIZCYCE-QMMMGPOBSA-N	214.308	4.408	0	1	BIAF	biogenic
CCCN(CCC)c1ccc2c(c1)CCCC2	27408780	NIAGNBAOEWXBKS-UHFFFAOYSA-N	231.383	4.192	0	1	BIAF	
O=Cc1ccc([C@@H]2CC=C[C@@H]3CCCC[C@@H]32)cc1	85547981	AAKSZKGMJDMLKF-XIRDDKMYSA-N	240.346	4.349	0	1	BIAF	biogenic,in-vitro
CCCC/C=C/c1nc2cc(OC)c(C)cc2[nH]1	587964627	AIOZDVKHODLLHU-BQYQJAHWSA-N	244.338	4.083	0	1	BIAF	
Cc1cc(/C=C/c2ccccc2)cc(C)c1O	29548831	PAHKYLUYTGBFNW-CMDGGOBGSA-N	224.303	4.179	0	1	BIAF	in-vivo
C[C@H]1CC=C2[C@@H]1C[C@@H]1CC[C@]2(C)C1(C)C	104370723	CGKPYZICXYDFLF-OHTBPHCPSA-N	204.357	4.415	0	1	BIAF	in-man
C=C/C(C)=C/C=C/[C@@H](C)CC(=O)CC(C)C	15214177	AWGDIGKABLURJO-WXGXMUEQSA-N	220.356	4.316	0	1	BIAF	
CC1=CC[C@H](C2=CCC[C@H](C(C)(C)O)C2)C1(C)C	64624750	OKPMYXNNCIXWPF-LSDHHAIUSA-N	248.410	4.476	0	1	BIAF	in-vitro
Cc1ccc(OCC(C)C)c(C(C)C)c1	238746863	KCJRCXPCPMUIHN-UHFFFAOYSA-N	206.329	4.153	0	1	BIAF	
C[C@H]1CCC[C@@]2(C)CC[C@H]3C[C@@]12OC3(C)C	257439802	HVAVUZLEYSAYGE-NZBPQXDJSA-N	222.372	4.160	0	1	BIAF	
CCC[C@@H](C)CC[C@@H](O)CC[C@@H](C)CC	15119744	YUCABFMYNWXOSM-MJBXVCDLSA-N	214.393	4.390	0	1	BIAF	
CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1	28645479	DMPGKIZUXVPBRQ-DJIMGWMZSA-N	243.394	4.055	0	1	BIAF	
c1cc2ccc(Nc3ccc4cc[nH]c4c3)cc2[nH]1	144850742	YCNZZOXPOJWKTA-UHFFFAOYSA-N	247.301	4.393	0	1	BIAF	
CCc1ccc(Cc2ccc(C)s2)s1	238753039	QPZOQPJWZQUGHO-UHFFFAOYSA-N	222.378	4.271	0	1	BIAF	
COC(=O)/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C	238744312	YTJKCTKVIWQSFA-WWUGDVMJSA-N	248.366	4.044	0	1	BIAF	
CO[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C	2356294783	DOURUFKUCXNUFX-IUIKQTSFSA-N	246.350	4.194	0	1	BIAF	
CCc1c(CC(C)C)nc2cccc3c2c1CC3	587213554	JWYRVADYERPPFH-UHFFFAOYSA-N	239.362	4.094	0	1	BIAF	
C[C@@H]1CC=C[C@]2(C)c3occc3CC[C@@]12C	15273482	WFQYXRVULQBSSH-BYCMXARLSA-N	216.324	4.086	0	1	BIAF	biogenic
C/C1=C\CC[C@@H](C)/C=C\[C@H](C(C)(C)O)CC1	238787843	ZVZPKUXZGROCDB-UISVREHWSA-N	222.372	4.086	0	1	BIAF	
CO[C@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C	523041705	DOURUFKUCXNUFX-KNXALSJPSA-N	246.350	4.194	0	1	BIAF	biogenic
CC[C@@]1(C)C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586886552	CLYRDWFQIGJSJP-XPTSAGLGSA-N	248.757	4.428	0	1	BIAF	
CC(C)=CCC[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	14919440	UTVLNNVHVYZXEC-SNPRPXQTSA-N	220.356	4.128	0	1	BIAF	biogenic,in-vitro
CCCC/C=C/c1nc2cc(C)c(C)cc2[nH]1	587965309	JPDYYOHUMSIECK-BQYQJAHWSA-N	228.339	4.383	0	1	BIAF	
CC/C=C\C=C\CCCCCCCCO	14722270	ZKCFLTTYWFSLDK-DNVGVPOPSA-N	210.361	4.232	0	1	BIAF	
C=C/C(C)=C/C=C/[C@@](C)(O)CCC=C(C)C	15213320	VJBVZYOKPWWGLN-RZWNWLPBSA-N	220.356	4.172	0	1	BIAF	
Cc1coc(C[C@H](C)CCC(=O)c2ccoc2)c1	85995865	VZUFKKOCZOYQBK-LLVKDONJSA-N	246.306	4.023	0	1	BIAF	
COC(=O)[C@@H](C)CC/C=C(\C)CCC=C(C)C	169622360	SCYKTOMXCGXHLC-UELRPHRMSA-N	238.371	4.268	0	1	BIAF	
O=Cc1sccc1-c1ccc(F)cc1Cl	1857582304	QLPKHKKUCPPLOO-UHFFFAOYSA-N	240.686	4.020	0	1	BIAF	
CCCCCC=CCc1ccc2c(c1)OCO2	2356552839	DXAOUCKABRGQIV-UHFFFAOYSA-N	232.323	4.094	0	1	BIAF	
CC1=CCC(C)(C)C[C@@H]2C[C@@]2(C)C(=O)CC1	2356697514	JKPHAPPVNYODTG-IUODEOHRSA-N	220.356	4.128	0	1	BIAF	
Cc1ccc2c(c1)Sc1ccccc1O2	6071332	BHEPNKKGEJFULV-UHFFFAOYSA-N	214.289	4.252	0	1	BIAF	
CCOc1ccc2c(c1)CCC1(CCCCC1)N2	55646875	IJZSSNQAEBWDLA-UHFFFAOYSA-N	245.366	4.146	0	1	BIAF	
CC[C@@H](C)c1c(C)nc2cccc3c2c1CC3	587214633	VMTIMZBUSJSLKG-SNVBAGLBSA-N	225.335	4.155	0	1	BIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cccc(Cl)c2[nH]1	587966998	JOHRIUMBEFSYQL-NXEZZACHSA-N	246.741	4.286	0	1	BIAF	
CCC/C=C/CCCCc1cccc(O)c1	1857568947	ACGPFWZDANXQSU-SNAWJCMRSA-N	218.340	4.461	0	1	BIAF	
CCCC[P@]1(=O)C=CC(Cl)=C(C)C1	1625783	HHGZNPKIYQLFMA-ZDUSSCGKSA-N	218.664	4.190	0	1	BIAF	
CCCCCCc1cnc2cccc3c2c1CC3	587212988	FHJSXSYJMFDRNB-UHFFFAOYSA-N	239.362	4.456	0	1	BIAF	
Cc1ccc2c(N)nc(-c3ccccc3C)cc2c1	27520155	NOIHNEICJRMHPQ-UHFFFAOYSA-N	248.329	4.101	0	1	BIAF	
CC(C)=C/C=C/[C@]1(C)CCCc2ccoc21	85994936	PDVYRJFHCYGIHG-BCFOUKGLSA-N	216.324	4.396	0	1	BIAF	
CC(C)=CCCC(C)=CCC[C@@H](C)CCO	2356563053	OOOOFOPLSIWRAR-OAHLLOKOSA-N	224.388	4.478	0	1	BIAF	
C=C[C@]1(C)CC[C@@H]2C(C)=CC[C@H](C)[C@]2(C)O1	14954308	RZQBHTGTGZGNFA-YJNKXOJESA-N	220.356	4.103	0	1	BIAF	biogenic
CC1=Nc2ccccc2S/C1=C(/O)OC(C)C	103521278	GAKDRKXCATXCFU-SEYXRHQNSA-N	249.335	4.037	0	1	BIAF	
CC(C)CCCc1cc2c3c(cccc3n1)CC2	587212546	BTBBHUJJKUVGSV-UHFFFAOYSA-N	239.362	4.312	0	1	BIAF	
CC(C)=C[C@@H]1CC[C@@](C)(O)CCC=C(C)C1	2356544828	FKVGWGFRHBPOHC-GJZGRUSLSA-N	222.372	4.230	0	1	BIAF	
CCCC=CCCCc1ccc(O)cc1	2356642822	WHTYMTFJEIRTRO-UHFFFAOYSA-N	204.313	4.071	0	1	BIAF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@]1(C)C(C)=O	2356804910	ZMNUQXHKKBCKLT-NHMWIVBRSA-N	246.394	4.396	0	1	BIAF	
C=C/C(C)=C\C=C\[C@@H](C)CC(=O)CC(C)C	15214181	AWGDIGKABLURJO-OUTNTPKESA-N	220.356	4.316	0	1	BIAF	
CCC[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@@H]1N2C	26839985	ZWPCJQABQGIZIQ-TWMKSMIVSA-N	243.394	4.053	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@@]2(C)OC1(C)C	257525223	QRVMFXFSGYDNJI-FTQJZPFOSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC[C@@]1(C)C[C@H]1c1nc2ccc(C)c(C)c2[nH]1	586892118	UEDWSOZAZZPSFH-NHYWBVRUSA-N	228.339	4.083	0	1	BIAF	
C(=C\CCC1CCCCC1)\CCc1cnc[nH]1	4825802	JFGALMNHKIPJOE-UPHRSURJSA-N	232.371	4.259	0	1	BIAF	
Cc1coc2cc3c(c(C)c12)[C@H](C)CCC3=O	13300508	VPKOSNJRJUMSBQ-MRVPVSSYSA-N	228.291	4.130	0	1	BIAF	biogenic
CC(C)(C)c1cc(O)c(C2CCCCC2)cc1O	49853457	PJKLCDSEILYIOB-UHFFFAOYSA-N	248.366	4.443	0	1	BIAF	
CC1(C)CCC[C@]2(C)[C@@H](/C=C/CO)[C@H]3CC[C@@H]2[C@H]31	28645588	DIYJBQPLTIANER-BKRXEKPUSA-N	248.410	4.024	0	1	BIAF	
CCCCCC[C@@H](C)CCC[C@H](C)C(=O)O	33820174	NLVPGERPIDEVFU-OLZOCXBDSA-N	228.376	4.484	0	1	BIAF	
CC(C)(C)c1cc2c(cc1O)[C@H]1CCCC[C@H]1O2	49803891	HQUMUYDOJHWSJO-QMTHXVAHSA-N	246.350	4.108	0	1	BIAF	
Cc1nc2cccc3c2c(c1CCC(C)C)CC3	587213622	LBQYZDUATJMBNN-UHFFFAOYSA-N	239.362	4.230	0	1	BIAF	
CCCCC[C@@H]1CCc2ccccc2N1C	14649573	KSQZVAWGIAAZHJ-CQSZACIVSA-N	217.356	4.018	0	1	BIAF	biogenic
CC[C@]1(C)C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1	586889811	MVSPKOWZVNBEGW-IAQYHMDHSA-N	228.339	4.083	0	1	BIAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCC3)[C@H]1CC2	2356358729	VXIUIUYZGNCHKA-QBYUYEEZSA-N	248.410	4.288	0	1	BIAF	
CCC=CCC=CCCCC=CCCO	2356645426	QAGVTQQEVQBNDR-UHFFFAOYSA-N	208.345	4.008	0	1	BIAF	
CCCC1(CCC)C2C[C@H]3C[C@H](C2)CC1(N)C3	103031857	QJQBDLSWSLNJFZ-NOZYUVCASA-N	235.415	4.110	0	1	BIAF	
CC1=CC[C@H]2[C@@H]1[C@@H]1[C@@H](C(C)C)CC[C@]21C	238768056	FAIMMSRDTUMTQR-QKGCVVFFSA-N	204.357	4.271	0	1	BIAF	biogenic
COc1c2cccc(C)c2c(C)c2ccoc12	238783099	JDFOOUGTUNVBNN-UHFFFAOYSA-N	226.275	4.211	0	1	BIAF	
CC(C)=CCC/C(C)=C/c1nc2cnccc2[nH]1	587967384	JFIFMWSBYRPXMH-FMIVXFBMSA-N	241.338	4.108	0	1	BIAF	
CCCCCC[C@@H]1CC[C@@H]2CCC[C@H](C)N21	105498465	FXVLYQQDXQNTHV-ZNMIVQPWSA-N	223.404	4.362	0	1	BIAF	
CCC[C@H](C)C[C@H](C)CCC[C@H](C)C(=O)OC	2356424032	OGIWJBHFWGCRAX-MJBXVCDLSA-N	242.403	4.428	0	1	BIAF	
CC1=C[C@H]2Cc3ccoc3C(C)(C)[C@H]2CC1	1616744	DIPYJSWOBDKTRL-STQMWFEESA-N	216.324	4.086	0	1	BIAF	biogenic
CCCN(CCC)[C@@H]1CCc2ccccc2[C@@H]1C	13740184	BSFUDLSQCLQWQE-WMLDXEAASA-N	245.410	4.227	0	1	BIAF	
C=C[C@](C)(O)CC[C@@]1(C)C(C)=CCC[C@H]1C	14717454	QDCZYOGIXLTGNL-ILXRZTDVSA-N	222.372	4.086	0	1	BIAF	biogenic
C[C@@H]1CC=C2[C@@H]1C[C@@H]1CC[C@@]2(C)C1(C)C	100780741	CGKPYZICXYDFLF-NWJSVONSSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
Cc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1	586901350	KHEHKVCNAANUQZ-UHFFFAOYSA-N	238.290	4.009	0	1	BIAF	
Cc1cc2c(cc1F)[C@@H]([C@@H](C)C(C)(C)C)NCC2	962094842	SZHLOPFIUMSBAM-IAQYHMDHSA-N	249.373	4.003	0	1	BIAF	
CC1=C2C(=CC(C)(C)C1)C[C@H](C)C21CC1	2356584637	MPHACCVZRNCQCN-NSHDSACASA-N	202.341	4.479	0	1	BIAF	
c1ccc2c(c1)CC[C@@H]1[C@H](c3ccsc3)[C@@H]21	169366359	LFQRCKYTAFAFTL-ILXRZTDVSA-N	226.344	4.192	0	1	BIAF	
CCCC=CCCCCc1cccc(O)c1	2356785361	ACGPFWZDANXQSU-UHFFFAOYSA-N	218.340	4.461	0	1	BIAF	
CC1=C[C@@H]2C(C)(C)CCCC(=O)[C@@]2(C)CC1	14559991	ONVBTIRUZXIQMC-DOMZBBRYSA-N	220.356	4.128	0	1	BIAF	biogenic
CCCCCC=CC=CCOC(=O)CC(C)C	2356421985	BFONWEJKMSLMCY-UHFFFAOYSA-N	238.371	4.268	0	1	BIAF	
CC1=C[C@H]2C(C)(C)CCCC(=O)[C@@]2(C)CC1	14559994	ONVBTIRUZXIQMC-WFASDCNBSA-N	220.356	4.128	0	1	BIAF	biogenic
Cc1csc(Nc2ccc(C(C)(C)C)cc2)n1	202162085	UNGSDCUAVVGODW-UHFFFAOYSA-N	246.379	4.493	0	1	BIAF	
Cc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12	587634845	UHVODJYZSUTUEM-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC(C)=CCC[C@]1(C)CCc2cc(O)ccc2O1	14592947	DQTRQLFOZHHUHJ-MRXNPFEDSA-N	246.350	4.222	0	1	BIAF	biogenic
C[C@@H]1[C@@H]2C[C@H](C[C@@H]2c2ccccc2O)C1(C)C	100473569	RJZHQMOKFMOSQY-MHDGFBEUSA-N	230.351	4.178	0	1	BIAF	
CCC/C=C/c1cc(OC)c2ccccc2n1	238779767	VXBGAIGCXTVEGW-VMPITWQZSA-N	227.307	4.057	0	1	BIAF	
CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC=C(C)CC2)O1	256070042	DEIBHEUILKXZOZ-RRFJBIMHSA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
C[C@@H]1CCC[C@@]2(C)CC[C@@H]3[C@@H](OC3(C)C)[C@H]12	95911303	CBZJHBRKOJFYDB-VVSAWPALSA-N	222.372	4.016	0	1	BIAF	biogenic,in-vitro
C/C1=C\CC[C@](C)(O)/C=C\[C@H](C(C)C)CC1	169370207	RHCTXHCNRLCYBN-QKSDQYOYSA-N	222.372	4.086	0	1	BIAF	
CC/C=C/C=C/C=C/C=C/C=C/CCOC(C)=O	238769433	NGZNPDYROWEICK-ISFAVVKVSA-N	246.350	4.131	0	1	BIAF	
Cc1c(Cl)ccc2nc(C=C3CCC3)[nH]c12	587965156	OORVDAAJQKIUPM-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
CCCOc1ccc(Oc2ccccc2)cc1	40828371	RUWWOPDNDYQRSJ-UHFFFAOYSA-N	228.291	4.268	0	1	BIAF	
CC1=C[C@@H]2Cc3ccoc3C(C)(C)[C@H]2CC1	1616746	DIPYJSWOBDKTRL-OLZOCXBDSA-N	216.324	4.086	0	1	BIAF	biogenic
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(C)=O	2356804904	ZMNUQXHKKBCKLT-FYNNLBNCSA-N	246.394	4.396	0	1	BIAF	
O=c1cc(C2CCCC2)oc2ccc(Cl)cc12	58583281	MCPHHWAWNATHOS-UHFFFAOYSA-N	248.709	4.104	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2cccc(Cl)c2[nH]1	586889461	LOIMPQVPORQXBO-AMIZOPFISA-N	234.730	4.120	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(Cl)cc2[nH]1	586892065	TUCYBURAHSEWJU-RNCFNFMXSA-N	234.730	4.120	0	1	BIAF	
CCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1	29124345	NGNJEMWGXAUJKO-GDBMZVCRSA-N	246.394	4.393	0	1	BIAF	in-vivo
CCCC1(c2nc3ccc(F)c(C)c3[nH]2)CCC1	586877869	TYIPTOAWNXFPGK-UHFFFAOYSA-N	246.329	4.232	0	1	BIAF	
CCN1C=CC(=CC=C2C=Nc3ccccc32)C=C1	1857622215	QOZUCKRESJUVAW-UHFFFAOYSA-N	248.329	4.075	0	1	BIAF	
CC(C)[C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(C[C@H]31)O2	2356639620	WNZXPDXXLQCXHX-QKGCVVFFSA-N	222.372	4.016	0	1	BIAF	
CCCN1CC[C@@H](c2cccc3ccccc23)C1	26492742	JPGGRFYDEHKZFB-OAHLLOKOSA-N	239.362	4.039	0	1	BIAF	in-vivo
CCCCCC[C@H](C)CCC[C@H](C)C(=O)O	33820175	NLVPGERPIDEVFU-STQMWFEESA-N	228.376	4.484	0	1	BIAF	
C[C@H](c1cccc([C@H](C)C2CC2)c1O)C1CC1	1772598727	YQFWHDDAFGBFCC-PHIMTYICSA-N	230.351	4.419	0	1	BIAF	
Cc1nc2cc(/C=C/c3ccccc3)ccn2c1C	29415559	BMPJTHBDAHQOKN-CMDGGOBGSA-N	248.329	4.122	0	1	BIAF	
CC[C@@H](C)C(=O)C[C@H](C)c1ccc(C)cc1	2356781663	BPUHZTMIPYLURP-OLZOCXBDSA-N	218.340	4.104	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/C[C@](C)(O)CCC1	100782234	ZLMAVMBYWKVCLV-AWSSCCJBSA-N	222.372	4.230	0	1	BIAF	endogenous,in-man
CC(C)C[C@H]1OCCC(Cl)=C1[Si](C)(C)C	195264648	GJIBIFVRAKWLOD-LLVKDONJSA-N	246.854	4.192	0	1	BIAF	
CC(C)[C@@H]1CC[C@]2(C)C(=O)CCC[C@]2(C)C1	2356564802	DARGZAMDZQGEGE-BPLDGKMQSA-N	222.372	4.208	0	1	BIAF	
CC1=C[C@@H]2C[C@H](C)[C@@]1(C)CCc1ccoc12	5811331	ONWLIEGVFPRFSF-LNSITVRQSA-N	216.324	4.302	0	1	BIAF	
CC(C)=CCCC(C)=CCc1cc(O)ccc1O	2356419665	ZSCRTFONTNMQBL-UHFFFAOYSA-N	246.350	4.333	0	1	BIAF	
CC1=CC[C@H](C(C)C)[C@@H]2C[C@H](C)C=C[C@H]12	2356662426	PYCWBHCVLPCBTJ-NGFQHRJXSA-N	204.357	4.437	0	1	BIAF	
COC(=O)C=C(C)C=C[C@H]1C(C)=CCCC1(C)C	2356547112	YTJKCTKVIWQSFA-AWEZNQCLSA-N	248.366	4.044	0	1	BIAF	
CC1=CC[C@@H](C=C2CCC=C2C)C(C)(C)O1	2356754805	MYZKUEUGZJCSJL-AWEZNQCLSA-N	218.340	4.372	0	1	BIAF	
c1ccc2c(c1)[C@H]1CCCC[C@]21N1CCCCC1	27527044	YSXPXBOBMSADAA-SJORKVTESA-N	241.378	4.039	0	1	BIAF	
C1CC[C@@H]2[C@@H](C1)C[C@]13CC[C@H](CC[C@H]21)C3	64624220	BRIUXPNFDNMNPK-VQJWOFKYSA-N	204.357	4.393	0	1	BIAF	in-vitro
Oc1cccc2cc(-c3ccccc3)ccc12	66258789	ZEVUCTYUPCFZBA-UHFFFAOYSA-N	220.271	4.212	0	1	BIAF	
CCC(=O)[C@@H](C)CC=CC=Cc1ccccc1	2356393702	QCRQTOJPDNPERU-AWEZNQCLSA-N	228.335	4.261	0	1	BIAF	
CC(C)(C)c1cc2c(cc1O)[C@@H]1CCCC[C@@H]1O2	49803888	HQUMUYDOJHWSJO-HZMBPMFUSA-N	246.350	4.108	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@H]1C[C@H]1C=C[C@]2(C)C1(C)C	95884205	MEGCVIPJCHWYOK-NTASLKFISA-N	204.357	4.271	0	1	BIAF	
COC(=O)[C@H](C)CC/C=C(\C)CCC=C(C)C	169622361	SCYKTOMXCGXHLC-JWAFFJSPSA-N	238.371	4.268	0	1	BIAF	
CC(=O)[C@H]1[C@H](C(C)C)CC[C@@]2(C)CCC[C@@H]12	231158477	SSCVGFQOFLDIGI-ZQDZILKHSA-N	222.372	4.064	0	1	BIAF	
CC[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(C)C	2356350459	CLOKFLXPRYVDNX-VNHYZAJKSA-N	226.404	4.246	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)c2ccc(C=O)cc21	2356536882	UCACDBOTALIOFA-AAEUAGOBSA-N	216.324	4.136	0	1	BIAF	
Cc1ccccc1CN1[CH]C=Cc2ccccc21	2356861052	KCNSCKQMAOCSER-UHFFFAOYSA-N	234.322	4.190	0	1	BIAF	
C=C/C(=C\Br)CCC=C(C)C	144710004	FNFMYXBWJOHPFE-CSKARUKUSA-N	215.134	4.198	0	1	BIAF	
Cc1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12	587634550	JOOLVSHNQPOWTA-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
Cc1coc(C[C@H](C)CCCc2ccoc2)c1	85995862	SBUVOTICGROZRQ-GFCCVEGCSA-N	232.323	4.383	0	1	BIAF	
CC1=CC[C@@H]2[C@]3(C)C[C@@H]3[C@H]3C[C@@]12C3(C)C	2356495979	ACUZFFZHGMWLFN-URFZWBKFSA-N	202.341	4.025	0	1	BIAF	
CC1=CCC[C@@H](C)C=CC(C)(C)[C@H](O)CC1	2356540073	LDRHZUHCJRKJBQ-ZIAGYGMSSA-N	222.372	4.086	0	1	BIAF	
CC(C)[C@H]1CC[C@]2(C)CC[C@]3(C)CC[C@]12O3	238752511	WABYSPBNXHXFIQ-TUVASFSCSA-N	222.372	4.160	0	1	BIAF	
CCCCCC[C@@H]1CC[C@H]2CCC[C@@H](C)N12	5782868	FXVLYQQDXQNTHV-RBSFLKMASA-N	223.404	4.362	0	1	BIAF	biogenic
CCCC[C@H]1CC(c2ccc(Cl)cc2)=NO1	5784604	UZHBKYYMQHRQFG-LBPRGKRZSA-N	237.730	4.023	0	1	BIAF	
C[C@@H]1C/C(=C/c2cccnc2)c2ccccc21	13610875	KMRIBBKLCIMDTB-XTCQQWIJSA-N	221.303	4.129	0	1	BIAF	in-vivo
C/C1=C/CC[C@@](C)(O)/C=C\[C@H](C(C)C)CC1	33842240	RHCTXHCNRLCYBN-XUDUNUHRSA-N	222.372	4.086	0	1	BIAF	biogenic,in-vitro
CCC/C=C\CC/C=C/CCCCOC(C)=O	59725139	FPIQRKOQQGYNLX-MLCWLASSSA-N	238.371	4.413	0	1	BIAF	
Nc1ccc(-c2cc3ccc(Cl)cc3[nH]2)cc1	96908881	LUDWNBRFIKYALW-UHFFFAOYSA-N	242.709	4.071	0	1	BIAF	
C/C1=C\C[C@@H](C(C)(C)O)CC/C(C)=C/CC1	238774414	SDMLCXJKAYFHQM-GAZHYCJLSA-N	222.372	4.230	0	1	BIAF	
CCCC/C=C\c1nc2ccc(F)c(C)c2[nH]1	587965563	NDBAWHWCDBZYMU-SREVYHEPSA-N	232.302	4.214	0	1	BIAF	
O=Cc1ccc([C@@H]2CC=C[C@@H]3CCCC[C@H]32)cc1	2356559401	AAKSZKGMJDMLKF-UAGQMJEPSA-N	240.346	4.349	0	1	BIAF	
c1ccc([C@H]2SC[C@H]3CCCC[C@@H]32)cc1	4155408	RVQGXWUCKKXRJV-HZSPNIEDSA-N	218.365	4.281	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@H]13)C2(C)C	100780049	DJAYTQZJAJXFDU-MRTXSQPYSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
Cc1c([C@H]2CC2(C)C)nc2cccc3c2c1CC3	587214825	ZSZDRKXIPWLRGW-CYBMUJFWSA-N	237.346	4.155	0	1	BIAF	
CC(=CC(=O)O)CCC1=C(C)CCCC1(C)C	2356440228	SFGDHIDRBMMCCU-UHFFFAOYSA-N	236.355	4.324	0	1	BIAF	
Cc1cccc2nc(-c3ccoc3C3CC3)[nH]c12	586901838	OUTQRYDOICEDPM-UHFFFAOYSA-N	238.290	4.009	0	1	BIAF	
CC1=CC[C@H]([C@]2(C)CCC=C(C)CO2)CC1	15153216	MJLUPFUUUNVTOJ-GJZGRUSLSA-N	220.356	4.248	0	1	BIAF	biogenic
CC1(C)O[C@@]2(C)CCC[C@@]3(C)CC[C@H]1C[C@@H]32	15159963	XTWXRRVDVNEGRE-JURCDPSOSA-N	222.372	4.160	0	1	BIAF	biogenic
Cc1ccc2c(C=O)ccc(C(C)C)c2c1	13381364	BHMOHAZAKCXEQJ-UHFFFAOYSA-N	212.292	4.084	0	1	BIAF	biogenic
CC1(C)CCC[C@@]2(C)CC[C@@](C)(O)CC=C12	14884631	BXGVVQADPFXGHD-GJZGRUSLSA-N	222.372	4.064	0	1	BIAF	biogenic
CCCCCOc1ccccc1OCCCC	103211806	OQNUJUDCNPXJHM-UHFFFAOYSA-N	236.355	4.435	0	1	BIAF	
CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)O	29309258	QMVSVDPAWIVPNR-GZNMRBNWSA-N	238.371	4.426	0	1	BIAF	
CC(=CCO)CC[C@]1(C)C(C)=CCC[C@H]1C	2356323217	AGSSBQWESDSART-HUUCEWRRSA-N	222.372	4.088	0	1	BIAF	
CC(C)=CC=C[C@@]1(C)CCCc2ccoc21	2356578374	PDVYRJFHCYGIHG-HNNXBMFYSA-N	216.324	4.396	0	1	BIAF	
CCC/C=C/CC/C=C/C=C\C(=O)NCC(C)C	147826849	BIALAUUMSWBKIU-NFMHIUGWSA-N	249.398	4.008	0	1	BIAF	
Cc1cc2c3c(coc3c1)CC[C@@H]2C(C)C	198728221	ZUFDCHGWVZKBOX-GFCCVEGCSA-N	214.308	4.427	0	1	BIAF	
CO[C@@H]1[C@H](C)CCC=C(C)CC[C@@H]2[C@@H]1C2(C)C	2356432312	XNEFKLWTAVKDKQ-APIJFGDWSA-N	236.399	4.430	0	1	BIAF	
Clc1ccc2c(c1)CC/C2=C/c1cccnc1	13610777	GQENGHZHJWXFLG-WQLSENKSSA-N	241.721	4.222	0	1	BIAF	in-vivo
Cc1ccc([C@@H](C)CCC(=O)C(C)C)cc1	13377497	UWAKTEDKARQVDV-ZDUSSCGKSA-N	218.340	4.104	0	1	BIAF	endogenous,in-man
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	31771081	FGHREPYEIHRUKM-FQUUOJAGSA-N	240.387	4.037	0	1	BIAF	in-vitro
C[C@@H](N=O)c1ccc2c3ccccc3n(C)c2c1	169687844	UBTRXBCRDWVRER-SNVBAGLBSA-N	238.290	4.159	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2cccc(Cl)c2[nH]1	586889465	LOIMPQVPORQXBO-ISVAXAHUSA-N	234.730	4.120	0	1	BIAF	
Cc1ccc(/C=C/c2ccccc2F)cc1	103296844	BDKFDCFAMHRCPG-ZHACJKMWSA-N	212.267	4.305	0	1	BIAF	
CC[C@@H](C)c1nc2cccc(C(C)(C)C)c2[nH]1	587956821	XADQDTSUFLHKDN-SNVBAGLBSA-N	230.355	4.374	0	1	BIAF	
CC1=CC[C@@H]2[C@H]([C@@H]3C(C)=COC=C13)C2(C)C	14659113	QBJIOYPULQIUMZ-MGPQQGTHSA-N	216.324	4.043	0	1	BIAF	biogenic
CC(=O)[C@@H]1[C@@H](C(C)C)CC[C@]2(C)CCC[C@H]12	15214531	SSCVGFQOFLDIGI-TUVASFSCSA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
Cc1cccc2cc(-c3ccccc3)oc12	34256966	GKAZAFJMMNXDEQ-UHFFFAOYSA-N	208.260	4.408	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(SC)cc2[nH]1	586887213	FNXTYIABUXKEKG-QMTHXVAHSA-N	246.379	4.188	0	1	BIAF	
Cc1coc(C[C@]2(C)CC[C@H](c3ccoc3)O2)c1	13374015	LMSPQIDVRZANSJ-CABCVRRESA-N	246.306	4.034	0	1	BIAF	endogenous,in-man
CC(=O)[C@@H]1[C@H](C(C)C)CC[C@@]2(C)CCC[C@H]12	15214521	SSCVGFQOFLDIGI-GBJTYRQASA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
CCC/C(C)=C\CC/C(=C\CO)CCC	115801256	OVDHJTXSPHPEHT-GUMNZBQSSA-N	210.361	4.232	0	1	BIAF	
Cc1noc(C)c1C1=CCCCc2ccccc21	5722194	KJMBLGRZNSUYPG-UHFFFAOYSA-N	239.318	4.059	0	1	BIAF	
CC(C)=CC[C@H]1N[C@@H](c2ccoc2)CC[C@H]1C	14615766	WUDDGBDUMAQJQV-BPLDGKMQSA-N	233.355	4.065	0	1	BIAF	
CC1=C2Cc3c(C)coc3C[C@H](C)[C@H]2CC1	15160984	YFUTVTALSIWFGG-CMPLNLGQSA-N	216.324	4.049	0	1	BIAF	biogenic
CC(C)[C@]12C[C@@H](C)[C@@H]3CC[C@](C)(C[C@@H]3C1)O2	2356855140	QZTKLONTIHDGDU-QMIVOQANSA-N	222.372	4.016	0	1	BIAF	
CC1=C[C@H]2c3c(C)coc3C=C(C)[C@H]2CC1	2356673667	MECNFYIGATTWLO-CHWSQXEVSA-N	214.308	4.445	0	1	BIAF	
Oc1ccc(Sc2c[nH]c3ccccc23)cc1	2356838453	LZZOAAJHXDFHMA-UHFFFAOYSA-N	241.315	4.025	0	1	BIAF	
O=C1C[C@@H]2c3ccccc3CC[C@H]2c2ccccc21	1599931	IMCFKEKBLFADHG-DOTOQJQBSA-N	248.325	4.087	0	1	BIAF	
C[C@H]1CC[C@@]2(C)[C@@H](C1)O[C@@H]1CC[C@@]2(C)[C@@H]1C	38190827	IZGCNPIQWCRGSF-ZYIYBEKCSA-N	222.372	4.016	0	1	BIAF	in-vitro
CC1=CC[C@]23[C@@H](C)CC[C@H](C(C)C)[C@H]2[C@@H]13	100232131	XUEHVOLRMXNRKQ-VYDRJRHOSA-N	204.357	4.271	0	1	BIAF	in-man
Cc1nc2cccc3c2c(c1C1CCCC1)CC3	587212556	BVGIOEJCKKQYNS-UHFFFAOYSA-N	237.346	4.299	0	1	BIAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCC3)[C@H]1CC2	2356358730	VXIUIUYZGNCHKA-QSJFSLAZSA-N	248.410	4.288	0	1	BIAF	
Oc1ccc2cc(-c3cccs3)ccc2c1	29055934	ARBVMTSHHLXSIM-UHFFFAOYSA-N	226.300	4.274	0	1	BIAF	
CC1=CCc2ccc(cc2)NC/C(C)=C/CC1	263620931	QEYKICLOTYFCMW-QEKYNVLXSA-N	227.351	4.327	0	1	BIAF	in-vitro
Fc1ccccc1-c1cc2ccccc2cn1	36388753	XPMSZEDZUVRHLK-UHFFFAOYSA-N	223.250	4.041	0	3	BIAF	
Cc1[nH]c2cc(F)ccc2c1-c1cccc(F)c1	587634679	OXSOJOGPFSWCRP-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC=CC=C[C@H]1CCCN1[C@H](C)c1ccccc1	2356641520	SKEPMBHEDAMKTC-WBVHZDCISA-N	241.378	4.344	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC[C@H]3C)C2(C)C	257461829	KDDAGEWDPAMROQ-NBUWXKEQSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
c1cc2c3c(cc(CC4CCCC4)nc3c1)CC2	587212659	CSMGUIOHVOVZKS-UHFFFAOYSA-N	237.346	4.066	0	1	BIAF	
CC1=CC[C@@H]2[C@H]1C[C@H]1CC[C@]2(C)C1(C)C	70454090	MFZCTLBGRIJIGW-COMQUAJESA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC1=CCC2=C1[C@H]1[C@@H](CC[C@H]2C)C1(C)C	104368000	YBLUUFTVJWBMRJ-GAJTVXKRSA-N	202.341	4.335	0	1	BIAF	in-man
C/C1=C/C[C@@H](C(C)(C)O)C/C(C)=C\CCC1	238736536	STWQQTUXRXIZCD-PJJOHHJOSA-N	222.372	4.230	0	1	BIAF	
Cc1cc2c(cc1F)[C@H]([C@H](C)C(C)(C)C)NCC2	962094843	SZHLOPFIUMSBAM-NHYWBVRUSA-N	249.373	4.003	0	1	BIAF	
Cc1ccnc(-c2cc(-c3ccccc3)ccn2)c1	26745845	SRYGXIFWDOVCIR-UHFFFAOYSA-N	246.313	4.119	0	1	BIAF	
CC1=CC[C@H]2[C@@H]([C@H]3C(C)=COC=C13)C2(C)C	38302213	QBJIOYPULQIUMZ-IHRRRGAJSA-N	216.324	4.043	0	1	BIAF	
CC(C)=C[C@H]1CC[C@](C)(O)CCC=C(C)C1	2356544829	FKVGWGFRHBPOHC-HUUCEWRRSA-N	222.372	4.230	0	1	BIAF	
CCO[C@H]1CCC/C1=C\c1ccc(Cl)cc1	42924084	VORGMCXCJIDOMV-WONIAPNHSA-N	236.742	4.312	0	1	BIAF	in-vivo
Oc1ccc2cccc3c2c1[C@H](c1ccco1)C=C3	49808215	WAZWRCPAAWRNEL-ZDUSSCGKSA-N	248.281	4.297	0	1	BIAF	
CC1=C[C@H](O)CC(C)=CCC(C)(C)C=CC1	2356599028	KPNGOCXLTVWHAC-AWEZNQCLSA-N	220.356	4.006	0	1	BIAF	
CC(C)=CCC[C@@]1(C)OC2(C)CCC1CC2	1589494	BAQRIYKLDIPFQB-YMAMQOFZSA-N	222.372	4.471	0	1	BIAF	endogenous,in-man
CO[C@]12CCC(C)=C[C@@H]1[C@H](C(C)C)CC[C@H]2C	13381730	WPYWXKMNACRLCE-QXSJWSMHSA-N	236.399	4.430	0	1	BIAF	biogenic
Cc1coc2c1C[C@]1(C)C(=C2)CCC[C@H]1C	15220006	NLXAFQOLHMNHDG-ABAIWWIYSA-N	216.324	4.354	0	1	BIAF	biogenic
C[C@H]1CCC[C@@]23CC[C@@H](C[C@@]12C)C(C)(C)O3	15159817	NYCQUEZUHAYUOO-NZBPQXDJSA-N	222.372	4.160	0	1	BIAF	biogenic
CC(C)=C/C=C/c1cc2c3c(cccc3n1)CC2	587213268	HUMVSSHZNPHOAH-XVNBXDOJSA-N	235.330	4.313	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@@]3(OC2(C)C)[C@H]1CC[C@H]3C	90733693	GXMJXGUEPXEOGR-PFFFPCNUSA-N	222.372	4.016	0	1	BIAF	
CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@H](C)[C@@H]2C=C1	238754431	PAYPBTPGBHRBLY-APIJFGDWSA-N	204.357	4.437	0	1	BIAF	
C[C@H]1CC=C2[C@H]1C[C@H]1CC[C@@]2(C)C1(C)C	257394846	CGKPYZICXYDFLF-OZTPJHRESA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CCC[C@@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)OC=O	14822943	ZHNKUABLESCWOF-LXTVHRRPSA-N	242.403	4.427	0	1	BIAF	
CCC[C@@H]1[C@H](CC)C[C@@H](CC)[C@@H]2CCCN21	15042978	KLAVYZANGNRVOB-TUVASFSCSA-N	223.404	4.076	0	1	BIAF	biogenic
Oc1c(CCc2ccccc2)ccc2ccccc12	27198102	AWIJHZIZSALXDG-UHFFFAOYSA-N	248.325	4.331	0	1	BIAF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(C)=O	2356804909	ZMNUQXHKKBCKLT-MNLARUNXSA-N	246.394	4.396	0	1	BIAF	
Cc1cccc(C2=Nc3ncccc3[C@H](C)C2)c1	29466949	XAAIYYCKCNWQEK-GFCCVEGCSA-N	236.318	4.018	0	1	BIAF	
CC(C)[C@H]1[C@@H]2CCCCC[C@@]2(C)C[C@H]2N=CO[C@H]12	197257531	UMWNPDRBQUUADO-QRJUGERDSA-N	249.398	4.045	0	1	BIAF	
Cc1cccc2nc(-c3cc4ccccc4[nH]3)[nH]c12	1250649667	WGGAACQGNPLSQC-UHFFFAOYSA-N	247.301	4.020	0	1	BIAF	
CSC(=N)c1cccc(-c2ccccc2)c1	1857581071	FFOHBJQKLAITMG-UHFFFAOYSA-N	227.332	4.042	0	1	BIAF	
CCCC=CCCCCc1cc(O)c(C)c(O)c1	2356340116	HQWPRNPELYVAOC-UHFFFAOYSA-N	248.366	4.475	0	1	BIAF	
CC[C@]1(C)Cc2occ(C)c2C(=O)[C@H]1C(C)C	238736281	QUQIBYMETMROHZ-UKRRQHHQSA-N	234.339	4.015	0	1	BIAF	
CC1=CC[C@H](C(C)C)[C@H](O)C=C(C)CCC1	2356328860	JZGKKDAVPHTIQS-HUUCEWRRSA-N	222.372	4.086	0	1	BIAF	
CC1=CC[C@H](C2=CC[C@H]([C@@H](C)O)CC2)C1(C)C	64624685	SPPFYUIXLQODFZ-VNHYZAJKSA-N	234.383	4.086	0	1	BIAF	in-vitro
CC1=CC[C@H]2[C@@]3(C)CC[C@@]2(C(C)C)[C@H]1C3	263595048	DDCJLJFWJSAFEV-ZQDZILKHSA-N	204.357	4.415	0	1	BIAF	
COc1cc2c(cc1C)[C@@H](C(C)C)CCC2	14724178	PBBFBIMYYMRLNN-CYBMUJFWSA-N	218.340	4.080	0	1	BIAF	biogenic
C/C1=C/CC/C(C)=C/C[C@H](C(C)(C)O)CC1	111335884	SDMLCXJKAYFHQM-WBTUNLPDSA-N	222.372	4.230	0	1	BIAF	
CCCC1(c2nc3cc(C)c(F)cc3[nH]2)CCC1	586877706	KZKKPVMYBFWQLJ-UHFFFAOYSA-N	246.329	4.232	0	1	BIAF	
CC1=C[C@H](O)CC(C)(C)[C@]1(C)CCC(C)C	238756771	RUUSVNHREYRUJC-DZGCQCFKSA-N	224.388	4.166	0	1	BIAF	
CCCCC/C=C\[C@@H]1C=CCC[C@H]1C(C)=O	238758137	IMHIJGMIQCMEIW-FZXWVIKQSA-N	220.356	4.294	0	1	BIAF	
CC1=CCC[C@@]2(C)Cc3occ(C)c3C[C@H]12	15221589	PPKYWUUCDHWAPN-HIFRSBDPSA-N	216.324	4.049	0	1	BIAF	biogenic
CC1=CC[C@H]2C[C@@H]3[C@H](C)CC[C@]13C2(C)C	100193378	KVQOADNSNSUAJT-ZRQNBYAXSA-N	204.357	4.415	0	1	BIAF	in-vitro
CCCCC=CCCc1ccc(O)cc1	2356691714	UTXMWVVQOZAGKZ-UHFFFAOYSA-N	204.313	4.071	0	1	BIAF	
O=C1c2ccsc2-c2cccc3cccc1c23	31719361	FIMIAFKNGAXASL-UHFFFAOYSA-N	236.295	4.113	0	1	BIAF	
C[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1	38592840	XGUZZPBTOANTPR-AWEZNQCLSA-N	248.329	4.159	0	1	BIAF	in-vivo
c1cc(-c2ccco2)nc(-c2cccs2)c1	40828377	FTHAZJMZZLJWBH-UHFFFAOYSA-N	227.288	4.070	0	1	BIAF	
CC(=O)C/C(C)=C/[C@H](C)/C=C/c1ccccc1	58590583	YJDWKXOTCMKVRE-PPMCBSQVSA-N	228.335	4.261	0	1	BIAF	
CO[C@H]1c2c(C)coc2C[C@H]2CCC[C@@H](C)[C@@]21C	15220925	JRLLKNNCOWNIBL-MPTQWLOMSA-N	248.366	4.274	0	1	BIAF	in-man
CC1=CC[C@]2(C)C[C@@H]3CC(C)(C)C[C@@H]3[C@H]12	2356554854	ZLYGJLHCPYVGDA-PWNZVWSESA-N	204.357	4.415	0	1	BIAF	
CC(=CCC=C(C)[C@H]1CC=C(C)CC1)CO	2356651814	CUXGFNUZZPYJNJ-HNNXBMFYSA-N	220.356	4.008	0	1	BIAF	
C[C@H](c1ccc(O)cc1)[C@H](C)c1ccc(O)cc1	27900601	GDUYFVYTXYOMSJ-RYUDHWBXSA-N	242.318	4.005	0	1	BIAF	
C/C=C/C=C\CCCCCCCCC(=O)O	33822113	LVRDWSMHAOIPMQ-IAROGAJJSA-N	224.344	4.324	0	1	BIAF	
Cc1cc(C2CCCC2)nc2ccccc12	5930798	ACESJXHROSPNEX-UHFFFAOYSA-N	211.308	4.201	0	1	BIAF	
C/C=C(\c1c[nH]cn1)c1cccc2ccccc12	13757204	VDVBKYMIYSQNPM-SILLCRNTSA-N	234.302	4.015	0	1	BIAF	in-vivo
CC1=CC[C@@H](C2=CC[C@@H]([C@@H](C)O)CC2)C1(C)C	64624690	SPPFYUIXLQODFZ-NFAWXSAZSA-N	234.383	4.086	0	1	BIAF	in-vitro
CCC[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@H]1N2C	100720409	ZWPCJQABQGIZIQ-YYIAUSFCSA-N	243.394	4.053	0	1	BIAF	
C[C@H]1CC=C2[C@@H]1C[C@H]1CC[C@@]2(C)C1(C)C	257394844	CGKPYZICXYDFLF-FUTJPDQTSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CC(C)=CCc1c(C)nc2cccc3c2c1CC3	587212626	CGGBNZJNANLPLY-UHFFFAOYSA-N	237.346	4.151	0	1	BIAF	
CCCCOc1ccccc1OCCC(C)C	103211797	LUYNFSZUOAOSNE-UHFFFAOYSA-N	236.355	4.290	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@@H]1C[C@@H]1[C@@H]2CC[C@H]1C	238749455	XAAMMPKFMNZIIC-JSFFLRCESA-N	204.357	4.415	0	1	BIAF	
Cc1c(Cl)ccc2nc(C3=CCCC3)[nH]c12	586885908	XOFYOCAMBLWWQK-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
CCCCCc1ccc(-c2ncco2)cc1	1772587632	LZQXTZPZTXSTBQ-UHFFFAOYSA-N	215.296	4.074	0	1	BIAF	
[C-]#[N+]c1ccccc1CCc1ccccc1	473114358	MZYSINLPMLHBOZ-UHFFFAOYSA-N	207.276	4.023	0	1	BIAF	
CO[C@]1(C)CC[C@@]23[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@H]3C	2356454382	KGDMYCGPRNMUSW-SJJUBHFPSA-N	236.399	4.120	0	1	BIAF	
CCC=CC=CCCCCCCCCO	2356559183	ZKCFLTTYWFSLDK-UHFFFAOYSA-N	210.361	4.232	0	1	BIAF	
CC[C@H](c1cc2ccccc2o1)C(C)(C)C(=O)O	1841738	DKKKSMSZSDVSSS-LLVKDONJSA-N	246.306	4.037	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)C(=C2)CCC[C@@H]1C	15220013	NLXAFQOLHMNHDG-XHDPSFHLSA-N	216.324	4.354	0	1	BIAF	biogenic
CCC1SC(CC)SC(CC)S1	39236335	PHQSYHLEPPMJSU-UHFFFAOYSA-N	222.444	4.408	0	1	BIAF	endogenous,in-man
Cc1ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2c1C	587968348	ZLROMRCLGPVDSW-DGCLKSJQSA-N	240.350	4.249	0	1	BIAF	
CC1=CC[C@H]([C@H](C)CCC(=O)C(C)C)CC1	33951678	FFZCGQYOMOOQNB-KGLIPLIRSA-N	222.372	4.374	0	1	BIAF	biogenic,in-vitro
CCCc1ccc(Oc2ccccc2)c(O)c1	34962079	JOZACDNAOCTHDN-UHFFFAOYSA-N	228.291	4.137	0	1	BIAF	in-vitro
C[C@H]1CC(=O)c2ccc(-c3ccccc3)cc21	35976143	GJLPABBVXMYOFT-NSHDSACASA-N	222.287	4.044	0	1	BIAF	
CCC/C=C/CC/C=C\CCCCOC(C)=O	59725156	FPIQRKOQQGYNLX-QMRMAQATSA-N	238.371	4.413	0	1	BIAF	
CCCCC[C@@H]1SC(=O)c2ccccc21	95553158	MMEQIZBXYWKPCU-LBPRGKRZSA-N	220.337	4.195	0	1	BIAF	
CC(C)=CCC[C@@H](C)CC(=O)OCCC(C)C	206879832	HBWGPVSKOLBVEX-CQSZACIVSA-N	240.387	4.348	0	1	BIAF	
Cc1cccc(-c2cc3cc(C)ccc3c(N)n2)c1	64573746	YOOOKCHMHIBRCA-UHFFFAOYSA-N	248.329	4.101	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C	238754762	UIDUJXXQMGYOIN-YHBOFVJASA-N	206.373	4.351	0	1	BIAF	
CC(C)=CCC[C@H](C)c1ccc(C=O)cc1	13377436	XVWGGKCJOXAGDW-ZDUSSCGKSA-N	216.324	4.349	0	1	BIAF	biogenic
Cc1ccccc1CC1=CC[C@H](C)CC1	43335218	BEOHWBPWDWPPRS-LBPRGKRZSA-N	200.325	4.284	0	1	BIAF	
CCCCCOc1cccc(OCCCC)c1	78819841	HHJNKJAHTKIUHL-UHFFFAOYSA-N	236.355	4.435	0	1	BIAF	
CC(C)CCCCCC[C@@H](C)CCC(=O)O	15119742	DKATXZUJCLGWLX-CYBMUJFWSA-N	228.376	4.484	0	1	BIAF	biogenic
CCCC/C=C\c1nc2cc(C)c(F)cc2[nH]1	587966608	XDSOTWAQMCSNDQ-SREVYHEPSA-N	232.302	4.214	0	1	BIAF	
CCCCCC[P@H](=O)OCc1ccccc1	29561637	CDWHHJDZCPWCGL-UHFFFAOYSA-N	240.283	4.258	0	1	BIAF	
c1cc(-c2ccsc2)nc(-c2ccco2)c1	40864354	ZZEDEIWKWMXVSE-UHFFFAOYSA-N	227.288	4.070	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@@H]1[C@@]2(C)CCCC3(C)C	102945312	HICYDYJTCDBHMZ-BHPKHCPMSA-N	204.357	4.415	0	1	BIAF	
C=CC(C)=CCCC(C)=Cc1cc(C(=O)O)co1	2356484662	CWSVEYKHSSZGRW-UHFFFAOYSA-N	246.306	4.294	0	1	BIAF	
CCCC/C=C\c1nc2ccc(SC)cc2[nH]1	587964851	DEICHSJRBRVHAG-SREVYHEPSA-N	246.379	4.488	0	1	BIAF	
CC(=CCC[C@@H](C)C1=CC=C(C)CC1)CO	2356620604	YQJDEISISMGJAB-CQSZACIVSA-N	220.356	4.008	0	1	BIAF	
CC1=C[C@@H]2c3c(C)coc3C=C(C)[C@H]2CC1	2356673668	MECNFYIGATTWLO-OLZOCXBDSA-N	214.308	4.445	0	1	BIAF	
CC(C)=CCC/C(C)=C/CSc1ncc[nH]1	29126220	MFSPVXKEJLNYOQ-KPKJPENVSA-N	236.384	4.195	0	1	BIAF	
C/C=C/C=C/CCCCCCCCCO	34330018	SDYZTPJTAFFSCK-MQQKCMAXSA-N	210.361	4.232	0	1	BIAF	
CC1=CC[C@H](C2=CC[C@@H](C(C)(C)O)CC2)C1(C)C	64624746	YDECBIMWSQLJGP-HUUCEWRRSA-N	248.410	4.476	0	1	BIAF	in-vitro
C(=C/CCC1CCCCC1)\CCc1cnc[nH]1	2001879	JFGALMNHKIPJOE-OWOJBTEDSA-N	232.371	4.259	0	1	BIAF	
C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC=C[C@@]213	136075775	VHIAMHVUKUKCHP-DHMWGJHJSA-N	204.357	4.415	0	1	BIAF	
C/C1=C/CC[C@@H](C)/C=C\[C@H](C(C)(C)O)CC1	157547700	ZVZPKUXZGROCDB-MJUHXUIRSA-N	222.372	4.086	0	1	BIAF	
CC(=O)c1c2c(cc3ccc(Cl)cc13)CCC2	150214163	YWRXDHAIRGKNFR-UHFFFAOYSA-N	244.721	4.185	0	3	BIAF	
CC1(C)O[C@]2(C)CCC[C@]3(C)CCC[C@H]1[C@H]32	33986457	PZKNYJWHOZUWDF-MYZSUADSSA-N	222.372	4.160	0	1	BIAF	
CCC(=O)CC/C=C/C=C/C1=NC(C)=CC=CC1	143670361	WOIOXNFWBXFNFJ-LJIKRCSCSA-N	243.350	4.163	0	1	BIAF	
CC(C)[C@@H]1CCc2c1nc1cccc3c1c2CC3	587214630	VMIKGHUSGBZNAJ-LBPRGKRZSA-N	237.346	4.019	0	1	BIAF	
CC1=CC[C@@H]([C@]2(C)CCC=C(C)CO2)CC1	15153214	MJLUPFUUUNVTOJ-CABCVRRESA-N	220.356	4.248	0	1	BIAF	biogenic
c1ccc2c(c1)[C@@H]1CCCC[C@@]21N1CCCCC1	27527045	YSXPXBOBMSADAA-DLBZAZTESA-N	241.378	4.039	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@H]([C@H]3C1=CC[C@H]3C)C2(C)C	136878151	KDDAGEWDPAMROQ-OMRXRXQOSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
C/C1=C/CC/C(C)=C/CC(C)(C)/C=C\[C@H]1O	169368608	NLCQRJBYGGWZRQ-KVLPRLIJSA-N	220.356	4.006	0	1	BIAF	
CC(C)(C)CCc1cc2c3c(cccc3n1)CC2	587214562	UTMMNYMSJYMSLQ-UHFFFAOYSA-N	239.362	4.312	0	1	BIAF	
C1=C[C@H]2C[C@H]1C[C@@H]2c1cc2c3c(cccc3n1)CC2	587214781	YTFKPILVMAACOP-WHOFXGATSA-N	247.341	4.013	0	1	BIAF	
CC(C)[C@@H]1CC[C@]2(C)C(=O)CCC[C@@]2(C)C1	2356564803	DARGZAMDZQGEGE-VHDGCEQUSA-N	222.372	4.208	0	1	BIAF	
Fc1cccc(F)c1/C=C/c1ccccc1	1772612492	IVKXTEZQKXYURO-MDZDMXLPSA-N	216.230	4.135	0	1	BIAF	
c1cc2c3c(c4c(nc3c1)CCC[C@H]4C1CC1)CC2	587214878	FFEKHRVDVUUSEH-ZDUSSCGKSA-N	249.357	4.163	0	1	BIAF	
CC(C)CCC[C@H](C)c1ccccc1O	2356673504	KERGNJFAPNPNBH-LBPRGKRZSA-N	206.329	4.322	0	1	BIAF	
CC[C@@H](C)CCCCCCC1=C[C@@H](C)OC1=O	14592384	GGPPVFPMDTYVJM-CHWSQXEVSA-N	238.371	4.245	0	1	BIAF	biogenic
CC1=C(CC[C@H](C=O)C(C)C)CCC[C@@H]1C	14772475	MRKIRDULLMOOLF-SWLSCSKDSA-N	222.372	4.374	0	1	BIAF	biogenic
C1=C(c2cccc3ccccc23)C[C@@H]2CC[C@@H]1O2	101501163	YJIWRAUNQQMWPS-GJZGRUSLSA-N	236.314	4.175	0	1	BIAF	
CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)CC1	255262355	RHCTXHCNRLCYBN-CABCVRRESA-N	222.372	4.086	0	1	BIAF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C	34567304	KIDGEYRDSOHPSY-ODXJTPSBSA-N	240.387	4.037	0	1	BIAF	
CC(=O)[C@@H]1CCC=C([C@@H]2CC=C(C)C2(C)C)C1	64624709	HACJETWNWTXEIC-HIFRSBDPSA-N	232.367	4.294	0	1	BIAF	in-vitro
CCCCCO[C@H]1CC[C@@H](CCCCC)O1	221017550	CWNQUIYIENOMJD-ZIAGYGMSSA-N	228.376	4.279	0	1	BIAF	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H](C)CC1	238750272	HHGZABIIYIWLGA-ZNMIVQPWSA-N	224.388	4.310	0	1	BIAF	
CC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C	13308969	ZLQADKTVJQXDIG-SNPRPXQTSA-N	220.356	4.081	0	1	BIAF	biogenic,in-vitro
CCc1cc2c(cc1OC)-c1ccccc1CC2	29327692	WYCHOOPRXHQRRD-UHFFFAOYSA-N	238.330	4.023	0	1	BIAF	
C[C@@H](c1ccc(O)cc1)[C@@H](C)c1ccc(O)cc1	3631508	GDUYFVYTXYOMSJ-VXGBXAGGSA-N	242.318	4.005	0	1	BIAF	
c1cncc(-c2ccc3c4c(cccc24)CC3)c1	14946816	BWVFIMXEVGYZOM-UHFFFAOYSA-N	231.298	4.000	0	1	BIAF	in-vivo
CC1=C([C@H](O)Cc2ccccc2)C(C)(C)CCC1	1857629222	YQLGDLMEFNNWAW-OAHLLOKOSA-N	244.378	4.117	0	1	BIAF	
Cc1ccc(Nc2ccc3ccccc3n2)cc1	3071091	IZMSCQMMRKVYSJ-UHFFFAOYSA-N	234.302	4.287	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@H]3[C@H]2[C@@H]1OC3(C)C	137496540	GAZOZLXFXCZLCJ-NLRWUALESA-N	222.372	4.016	0	1	BIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1OCC[C@@H]12	5496660	IPEPBOBQYDJNON-SFDCQRBFSA-N	222.372	4.018	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@H]3[C@@H]2[C@@H]1OC3(C)C	32296715	GAZOZLXFXCZLCJ-WPLOAARJSA-N	222.372	4.016	0	1	BIAF	
CC(C)(C)[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587214480	AWKVVQLTCJBGBY-GFCCVEGCSA-N	237.346	4.019	0	1	BIAF	
CCCCC(=O)c1coc2ccc(Cl)cc12	587276517	RJNACEDBYSVIOS-UHFFFAOYSA-N	236.698	4.459	0	1	BIAF	
CCCN(CCC)[C@H]1CCCc2ccccc2C1	27855041	JPYRQUFGAVESOR-KRWDZBQOSA-N	245.410	4.056	0	1	BIAF	
C(=Cc1cnc2ccccc2c1)c1ccccc1	2356845780	OHHPAEZEBAYVPW-UHFFFAOYSA-N	231.298	4.405	0	1	BIAF	
c1ccc([C@H]2[C@@H]3CCc4ccccc4[C@@H]32)cc1	36322891	NPAIOWALHYRYQL-ULQDDVLXSA-N	220.315	4.130	0	1	BIAF	
CC[C@H](C)c1nc2ccc(C(C)(C)C)cc2[nH]1	587955633	KEOZFLPMPWJFGZ-JTQLQIEISA-N	230.355	4.374	0	1	BIAF	
CC(C)[C@]12C[C@@H](C)[C@H]3CC[C@](C)(C[C@@H]3C1)O2	2356855141	QZTKLONTIHDGDU-RYPNDVFKSA-N	222.372	4.016	0	1	BIAF	
CC1(C)CCC[C@]2(C)CC[C@@](C)(O)CC=C12	14884627	BXGVVQADPFXGHD-CABCVRRESA-N	222.372	4.064	0	1	BIAF	biogenic
O=Cc1ccc([C@@H]2CCC[C@H]3CCC[C@H]32)cc1	2356481569	UNOGROVFYQENEL-BMFZPTHFSA-N	228.335	4.183	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C	15160905	QRVMFXFSGYDNJI-WPLOAARJSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC/C=C/C(=C/c1ccc2c(c1)OCO2)CC	40866497	QBPJLCMPJZFXJL-HFACTSAFSA-N	230.307	4.175	0	1	BIAF	
Cc1c(F)ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c12	587968263	YEAZGEULIRPOOC-MWLCHTKSSA-N	244.313	4.080	0	1	BIAF	
CC(C)c1cccc([C@H](C)C2CCC2)c1O	1772588067	OEJXAVKHSLOXHB-LLVKDONJSA-N	218.340	4.419	0	1	BIAF	
CC1=CCC[C@@](C)(O)C=CC(C)(C)CCC1	2356766034	FZPDSGOTYHMYJT-OAHLLOKOSA-N	222.372	4.230	0	1	BIAF	
CC1=CC[C@H](C2=CCC[C@H]([C@@H](C)O)C2)C1(C)C	64624692	KKFBUXJYSHZSPC-VNHYZAJKSA-N	234.383	4.086	0	1	BIAF	in-vitro
CC1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4[C@H]([C@@H]31)[C@]42C	100195850	WCEIQUQVIOGRBF-HTKHVQBFSA-N	204.357	4.105	0	1	BIAF	in-vitro
CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)C31C	100897391	KWFJIXPIFLVMPM-PFNKYVCDSA-N	204.357	4.415	0	1	BIAF	in-vitro
CCCCC[C@H](O)CCCC[C@@H](O)CCCC	2356731081	YTEQBJYHCSIEJE-GJZGRUSLSA-N	244.419	4.039	0	1	BIAF	
CCCCC[C@H](C)CCC[C@H](C)C(=O)O	15121227	IWXDJEKSYPEGNS-RYUDHWBXSA-N	214.349	4.094	0	1	BIAF	biogenic
CCO[C@@H]1CCC/C1=C\c1ccc(Cl)cc1	42924081	VORGMCXCJIDOMV-IEZBTEQYSA-N	236.742	4.312	0	1	BIAF	in-vivo
CO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@]21C	257457541	JRLLKNNCOWNIBL-YXAMBPQSSA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
C[C@@H]1CC[C@@H]2C[C@@]3(OC2(C)C)[C@H]1CC[C@H]3C	238780952	GXMJXGUEPXEOGR-NTASLKFISA-N	222.372	4.016	0	1	BIAF	
CC(C)=CC=C[C@H](C)c1ccc(C)cc1O	2356381987	IXBCMCHYHRVVQL-ZDUSSCGKSA-N	216.324	4.327	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(Cl)cc2[nH]1	586892067	TUCYBURAHSEWJU-ZANVPECISA-N	234.730	4.120	0	1	BIAF	
COCC1=C[C@H]2[C@H](CCC(C)=CCC1)C2(C)C	2356765203	ASZWJTACCJWRGP-GJZGRUSLSA-N	234.383	4.352	0	1	BIAF	
Clc1ccc2c(c1)Oc1ccccc1CCN2	26391946	STGCHBHWAPKECP-UHFFFAOYSA-N	245.709	4.100	0	1	BIAF	
CC1=CC[C@@H](C2=CC[C@@H](C(C)(C)O)CC2)C1(C)C	64624748	YDECBIMWSQLJGP-CABCVRRESA-N	248.410	4.476	0	1	BIAF	in-vitro
C=Cc1ccc(C(=O)NC(CCC)CCC)cc1	114427882	FLJHNTIHXDCNPM-UHFFFAOYSA-N	245.366	4.028	0	1	BIAF	
CCCCCC=C[C@H]1C=CCC[C@@H]1C(C)=O	2356379115	IMHIJGMIQCMEIW-LSDHHAIUSA-N	220.356	4.294	0	1	BIAF	
C[C@H](c1ccc(O)cc1)[C@@H](C)c1ccc(O)cc1	3639054	GDUYFVYTXYOMSJ-TXEJJXNPSA-N	242.318	4.005	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@]3(OC2(C)C)[C@H]1CC[C@H]3C	100201368	GXMJXGUEPXEOGR-IHWVXMPCSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
Nc1sc2ccccc2c1Nc1ccccc1	216622912	IAHAWLJXTRFHOW-UHFFFAOYSA-N	240.331	4.227	0	1	BIAF	
C=COc1ccc(C)cc1C(=C)C=CC	2356330124	OVFBJUKEYBTXJI-UHFFFAOYSA-N	200.281	4.107	0	1	BIAF	
CC=Cn1c2ccccc2c2ccccc21	2356674046	SFQDJUABNNSJHB-UHFFFAOYSA-N	207.276	4.285	0	1	BIAF	
Fc1ccc2cnc(C3=CCCCC3)cc2c1	61968982	QPJGOQQWNJSXRG-UHFFFAOYSA-N	227.282	4.331	0	3	BIAF	
CC1(C)CCC[C@]2(C)c3ccc(O)cc3CC[C@@H]12	5963604	OFNCLOVZELBDAP-DOTOQJQBSA-N	244.378	4.422	0	1	BIAF	biogenic
Cc1cc(/C=C/c2cccs2)cc(F)c1O	29560860	MMQWBBZHPFOLKO-SNAWJCMRSA-N	234.295	4.072	0	1	BIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC=O	149976847	PDBXISFZFHLDEE-XGGJEREUSA-N	249.398	4.152	0	1	BIAF	
CC(C)C1=C[C@H]2Oc3ccccc3C[C@]2(C)CC1	14724194	JCVVMRFAPQPJBD-SJORKVTESA-N	242.362	4.373	0	1	BIAF	biogenic
CC1=CC[C@H]2C[C@H]3[C@H](C)CC[C@@]13C2(C)C	70455004	KVQOADNSNSUAJT-GVUJHPQVSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC1=CCC[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C	70455023	OULROVQTHHSDPX-COMQUAJESA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CCCCC[C@H](C)CCC[C@@H](C)C(=O)O	15121225	IWXDJEKSYPEGNS-NWDGAFQWSA-N	214.349	4.094	0	1	BIAF	biogenic
Cc1[nH]c2cccc(F)c2c1CCC(F)(F)F	587633514	FTDAMKZDGFZSNE-UHFFFAOYSA-N	245.219	4.110	0	1	BIAF	
C[C]1C=C(C)C=CN1Cc1cc(C)cc(C)c1	2356849065	GNQGXKWRRLRPSU-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
CC1=C2Cc3c(C)coc3C[C@@]2(C)CCC1	15221594	HMXIFQQBFYVFLK-OAHLLOKOSA-N	216.324	4.193	0	1	BIAF	biogenic
CC1=CC[C@@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@@H]13)C2(C)C	100780043	DJAYTQZJAJXFDU-QNSTZXKLSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
Cc1cccc(CC2=CC[C@@H](C)CC2)c1	44182444	FEGWQWBMLDBFCU-GFCCVEGCSA-N	200.325	4.284	0	1	BIAF	
CCC[C@@H](C)CCC[C@@H](C)CCC(=O)OC	2356801188	QLXCWEGEEQYBBE-CHWSQXEVSA-N	228.376	4.182	0	1	BIAF	
COc1cccc(/C=C/c2ccccc2F)c1	1772608162	PIVNDVZGTKYESE-MDZDMXLPSA-N	228.266	4.005	0	1	BIAF	
CC1=C[C@H]2C(C)(C)CCCC(=O)[C@]2(C)CC1	14559999	ONVBTIRUZXIQMC-SWLSCSKDSA-N	220.356	4.128	0	1	BIAF	biogenic
CC(C)CCCc1cc(O)c(C(C)C)c(O)c1	238789832	JGCCDDVUHIIPOV-UHFFFAOYSA-N	236.355	4.200	0	1	BIAF	
CC[C@@H]1C[C@@H]2C[C@]2(C)[C@]1(C)CCC=C(C)CO	2356528455	ZORWFQRPLWATCP-FPCVCCKLSA-N	236.399	4.168	0	1	BIAF	
CCCCCOc1cccc(OCCC)c1	103208884	IXMMSOSOMJBOFW-UHFFFAOYSA-N	222.328	4.044	0	1	BIAF	
Cc1coc2cc3c(c(C)c12)[C@@H](C)C=CC3	13300517	ONFABJUHRZAXEF-VIFPVBQESA-N	212.292	4.265	0	1	BIAF	biogenic
C[C@H]1CCCCCCCCCCCC(=O)O1	14592619	FGDBANZBXSVCEG-ZDUSSCGKSA-N	226.360	4.223	0	1	BIAF	endogenous,in-man
CC1=CCCC(C)(C)c2cc(C)ccc21	136764408	QUJMJHNEMNHELG-UHFFFAOYSA-N	200.325	4.470	0	1	BIAF	
CC1=C[C@H]2CC(C)(C)C[C@@]23[C@H](C)CC[C@H]13	83922346	YGIVIHRLDOVJLL-QVHKTLOISA-N	204.357	4.415	0	1	BIAF	in-vitro
CC1=C(CC/C(C)=C/C(=O)O)C(C)(C)CCC1	14609765	SFGDHIDRBMMCCU-ZHACJKMWSA-N	236.355	4.324	0	1	BIAF	
CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C	40866910	BIALAUUMSWBKIU-AYDIKMHNSA-N	249.398	4.008	0	1	BIAF	
C/C=C\C=C\CCCCCCCCCO	14722276	SDYZTPJTAFFSCK-AWYLAFAOSA-N	210.361	4.232	0	1	BIAF	in-vitro
C/C1=C/CC(C)(C)/C=C/[C@@H](O)/C(C)=C\CC1	14441735	NLCQRJBYGGWZRQ-INSYJZFBSA-N	220.356	4.006	0	1	BIAF	
C[C@@H]1CCC[C@]23C[C@@H]4[C@H](C[C@@]12C)[C@]4(C)C3	143257186	XGEWXQPYPMTSBD-BYGOPZEFSA-N	204.357	4.249	0	1	BIAF	
O=N[C@H](CCc1ccccc1)c1ccccc1	169700637	CDWDDQJXLPGASY-OAHLLOKOSA-N	225.291	4.127	0	1	BIAF	
Cc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12	587634604	MGELWWZAKONJOX-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC1=C(C)[C@@](C)(c2ccc(C)cc2)CC1	85945197	IQASKEDZMPNZPN-HNNXBMFYSA-N	200.325	4.383	0	1	BIAF	
CC1=C[C@H]2C[C@@H](C)[C@@]1(C)CCc1ccoc12	103013118	ONWLIEGVFPRFSF-ZLDLUXBVSA-N	216.324	4.302	0	1	BIAF	
O=C1C[C@@H]2c3ccccc3CC[C@@H]2c2ccccc21	1599933	IMCFKEKBLFADHG-NVXWUHKLSA-N	248.325	4.087	0	1	BIAF	
C=C/C(C)=C/C=C/[C@H](C)CC(=O)CC(C)C	15214174	AWGDIGKABLURJO-YUSNIJHYSA-N	220.356	4.316	0	1	BIAF	
C[C@@H]1CCCCCCCCCCCC(=O)O1	14592618	FGDBANZBXSVCEG-CYBMUJFWSA-N	226.360	4.223	0	1	BIAF	endogenous,in-man
Cc1cccc2nc(C3(F)CCCCC3)[nH]c12	587131885	FLOWDKGTNSUVHF-UHFFFAOYSA-N	232.302	4.000	0	1	BIAF	
CC[C@@H]1C[C@@H]2C[C@@]2(C)[C@]1(C)CCC=C(C)CO	2356528459	ZORWFQRPLWATCP-KLHDSHLOSA-N	236.399	4.168	0	1	BIAF	
CC[C@@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(C)C	2356661030	QUQIBYMETMROHZ-ZFWWWQNUSA-N	234.339	4.015	0	1	BIAF	
COCC1=C[C@@H]2[C@H](CCC(C)=CCC1)C2(C)C	2356765205	ASZWJTACCJWRGP-LSDHHAIUSA-N	234.383	4.352	0	1	BIAF	
Cc1ccnc(-c2ccc(-c3ccccc3)cn2)c1	26752209	DIYUTYHAXYRSSE-UHFFFAOYSA-N	246.313	4.119	0	1	BIAF	
C[C@@H]1CC[C@]2(C)C[C@@H]3CC(C)(C)C=C3[C@H]12	2356753849	KVSCZIPUFBVHBM-REJLFOLJSA-N	204.357	4.415	0	1	BIAF	
Fc1ccc2cc(C3=CCCCC3)ncc2c1	61968974	UIOYDDFUTXQPCS-UHFFFAOYSA-N	227.282	4.331	0	3	BIAF	
CC[C@H](C)C(=O)C[C@H](C)c1ccc(C)cc1	2356781666	BPUHZTMIPYLURP-STQMWFEESA-N	218.340	4.104	0	1	BIAF	
C1=C(c2cccc3ccccc23)C[C@H]2CC[C@@H]1O2	84616974	YJIWRAUNQQMWPS-LSDHHAIUSA-N	236.314	4.175	0	1	BIAF	
CC(C)CC[C@H]1SC(=O)c2ccccc21	95554740	MVWGOCHOUOYKEI-GFCCVEGCSA-N	220.337	4.051	0	1	BIAF	
CC1(C)CC=C[C@@]2(C)c3occc3CC[C@@H]12	2356635915	OGUNAFGVZKVMOI-SWLSCSKDSA-N	216.324	4.086	0	1	BIAF	
CC(C)C1=C[C@@H]2Oc3ccccc3C[C@]2(C)CC1	14724192	JCVVMRFAPQPJBD-IRXDYDNUSA-N	242.362	4.373	0	1	BIAF	biogenic
C[C@@H]1CCc2c(nc3cccc4c3c2CC4)[C@@H]1C	587213348	ILROBESDTQSVGK-GHMZBOCLSA-N	237.346	4.019	0	1	BIAF	
OCCCCCCCCC[C@H]1C=CCC1	33820541	RZJXLULHYCLGII-AWEZNQCLSA-N	210.361	4.066	0	1	BIAF	
CC1(C)CCC[C@@]2(C)[C@H]3C[C@@H]4[C@H]([C@@H]31)[C@]42C	100195846	WCEIQUQVIOGRBF-ROJVCUBYSA-N	204.357	4.105	0	1	BIAF	in-vitro
CC(=C[C@@H]1CC[C@H](C)[C@H]2C1=C(C)C[C@H]2C)C(=O)O	2356358378	OUWXZGMEFZQYEK-GIFSMMMISA-N	248.366	4.036	0	1	BIAF	
c1ccc2c(c1)CC[C@H]1[C@H](c3ccsc3)[C@@H]21	13746701	LFQRCKYTAFAFTL-KKUMJFAQSA-N	226.344	4.192	0	1	BIAF	
CC(C)=CCC[C@H]1C=C(C)[C@@H](O)CC1(C)C	2356515726	XJGGQZRGBNCENL-KBPBESRZSA-N	222.372	4.086	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@@]3(OC2(C)C)[C@H](C)CC[C@H]13	100780085	GXMJXGUEPXEOGR-KMCWBVRRSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CCCC/C=C\c1nc2cccc(Cl)c2[nH]1	587965906	QGBJWBRHULHUBY-UITAMQMPSA-N	234.730	4.420	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1	586892191	VFMMRIQREDXBCQ-ABAIWWIYSA-N	228.339	4.083	0	1	BIAF	
CCO[C@@H]1CC[C@](C)(c2ccc(C)cc2)C1(C)C	2356639115	FKQTYPVJNQCQCR-NVXWUHKLSA-N	246.394	4.478	0	1	BIAF	
CC1(C)CC=CC2=C1CCc1ccoc1C2	14636187	HTHPBLIQBZXLAT-UHFFFAOYSA-N	214.308	4.051	0	1	BIAF	biogenic
C[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@@H](C[C@H]13)[C@]42C	100781033	XPWRIXBORAHMCD-CJJZWMLWSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
CCCCC/C=C/[C@@H]1C=CCC[C@@H]1C(C)=O	238776219	IMHIJGMIQCMEIW-FSQQNCNXSA-N	220.356	4.294	0	1	BIAF	
CCCCCC[n+]1c(C)sc2ccccc21	79417619	RQNDWGOQFXEGLH-UHFFFAOYSA-N	234.388	4.078	0	1	BIAF	
CC[C@@H]1C[C@H](C[C@H](C)CCCC(C)C)OC1=O	257554912	ULLOYADYWAAQIV-MCIONIFRSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
Cc1cccc2nc(/C=C\c3ccsc3)[nH]c12	587025836	OKYOIUYMQVEXJG-WAYWQWQTSA-N	240.331	4.103	0	1	BIAF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](Nc1ccccc1)C2	101356736	GQQDHADMSIWBFT-IVMMDQJWSA-N	229.367	4.313	0	1	BIAF	
C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1	33838530	RHCTXHCNRLCYBN-QPDMSNBJSA-N	222.372	4.086	0	1	BIAF	biogenic,in-vitro
C/C(=C\CO)CC/C=C(\C)Cc1cccc(C)c1	36406101	VZUFORHORPIJSR-SADFVUDUSA-N	244.378	4.203	0	1	BIAF	
CC1=C(C)[C@](C)(c2ccc(C)cc2)CC1	85945194	IQASKEDZMPNZPN-OAHLLOKOSA-N	200.325	4.383	0	1	BIAF	
CC(C)=CC[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C	139199643	WUDDGBDUMAQJQV-SNPRPXQTSA-N	233.355	4.065	0	1	BIAF	
C[C@@H]1CCC[C@@H]2CC[C@@H]3[C@@H](C3(C)C)[C@]12C	2356556734	MKGHZTWCWRGKCY-XLFUENPSSA-N	206.373	4.495	0	1	BIAF	
CCC[C@H](C)[C@@H]1OC(=O)[C@@H](CC(C)C)C[C@@H]1C	2356801460	QQLNQYVTZYNPEM-XUXIUFHCSA-N	240.387	4.037	0	1	BIAF	
CC(C)=CCC/C(C)=C/CNc1ccc(O)cc1	95603511	WNGXJTGGDJXMAI-SDNWHVSQSA-N	245.366	4.497	0	1	BIAF	
C[C@@H]1[C@H]2C[C@H](C[C@@H]2c2ccccc2O)C1(C)C	3882079	RJZHQMOKFMOSQY-HBJVGIJOSA-N	230.351	4.178	0	1	BIAF	
C[C@@H]1CCCCCCC[C@@H](O)c2cccc(n2)C1	5141597	FPDSMLMTMDHJQT-CZUORRHYSA-N	247.382	4.038	0	1	BIAF	biogenic
C[C@@H]1CCC[C@@]23C[C@H]4[C@@H](C[C@]12C)[C@@]4(C)C3	257620194	XGEWXQPYPMTSBD-KYFQHEKYSA-N	204.357	4.249	0	1	BIAF	
CC(C)=C/C=C\c1cc2c3c(cccc3n1)CC2	587213266	HUMVSSHZNPHOAH-CLTKARDFSA-N	235.330	4.313	0	1	BIAF	
c1csc(-c2cc3c4c(cccc4n2)CC3)c1	587358345	COBLAQIUTDRCNH-UHFFFAOYSA-N	237.327	4.062	0	1	BIAF	
CC(=CCc1occc1C)Cc1cc(C)co1	2356432712	KATZGWUZXSGURX-UHFFFAOYSA-N	230.307	4.221	0	1	BIAF	
CC(=CCC=C(C)[C@@H]1CC=C(C)CC1)CO	2356651815	CUXGFNUZZPYJNJ-OAHLLOKOSA-N	220.356	4.008	0	1	BIAF	
CN(C)Cc1ccc(-c2ccccc2)c(Cl)c1	1857642351	YFQAVSPBKDIDBG-UHFFFAOYSA-N	245.753	4.069	0	1	BIAF	
Cc1ccc(C[C@@H](C)CCC(=O)c2ccoc2)o1	2356313042	RLLSRMQKVGEILV-NSHDSACASA-N	246.306	4.023	0	1	BIAF	
CC=Cc1ccc(OCC=C(C)C)cc1	2356444802	JGELFJUQMIUNOO-UHFFFAOYSA-N	202.297	4.065	0	1	BIAF	
CC/C=C\C=C/CCCCCCCCO	44709773	ZKCFLTTYWFSLDK-OUPQRBNQSA-N	210.361	4.232	0	1	BIAF	
C=Cc1nc2cccc3c2c(c1CCCC)CC3	587214659	VVRPZNTVQLSCRG-UHFFFAOYSA-N	237.346	4.319	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]23C=C[C@H](C)[C@@H]2[C@H]13	2356439082	DFBLVEBCAFIEDH-CTTWBBHYSA-N	204.357	4.127	0	1	BIAF	
CC(C)CCCCCC[C@H](C)CCC(=O)O	15119743	DKATXZUJCLGWLX-ZDUSSCGKSA-N	228.376	4.484	0	1	BIAF	biogenic
CCCCN(CCCC)c1ccc(F)cc1	26839969	LPWBLAHVIWFXBH-UHFFFAOYSA-N	223.335	4.232	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@@H]([C@H]3C1=CC[C@H]3C)C2(C)C	100780066	KDDAGEWDPAMROQ-HNTFPEDGSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
C[C@H]1CCc2nc3cccc4c3c(c2[C@H]1C)CC4	587215978	XOTLJRIOMQUGEI-QWRGUYRKSA-N	237.346	4.019	0	1	BIAF	
C[C@H]1[C@@H]2C[C@H](C[C@@H]2c2ccccc2O)C1(C)C	100473572	RJZHQMOKFMOSQY-UZGDPCLZSA-N	230.351	4.178	0	1	BIAF	
CCCc1c(C(F)(F)F)[nH]c2cccc(F)c12	587634005	SSLZPCXBWOREAK-UHFFFAOYSA-N	245.219	4.278	0	1	BIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(CN(C)C)c2c1	587643384	TZTPPNKAJHRBPC-NSHDSACASA-N	244.382	4.051	0	1	BIAF	
CC[C@H](C)c1nc2cccc(C(C)(C)C)c2[nH]1	587956819	XADQDTSUFLHKDN-JTQLQIEISA-N	230.355	4.374	0	1	BIAF	
CC[C@@H]1C[C@@H]2[C@@H](CCCC2(C)C)CS1	2356457099	CUXIHHPKWVNJEN-QJPTWQEYSA-N	212.402	4.344	0	1	BIAF	
Cc1ccc([C@@]2(C)CCCC(C)(C)O2)cc1	33830402	NKSUFXDOOSPKIX-OAHLLOKOSA-N	218.340	4.189	0	1	BIAF	
COc1cc2cccc(C(C)C)c2cc1C	85947824	FFBBNFXFPYMSKH-UHFFFAOYSA-N	214.308	4.280	0	1	BIAF	
C[C@@H](Cc1cocc1C=O)C1=CCC(C)(C)C1	15195004	VTVXUNQJWFOXFX-NSHDSACASA-N	232.323	4.017	0	1	BIAF	biogenic
CC[C@@H](N=O)/C(C)=C/c1cnc2ccccc2c1	169723661	JXZFSSIAYUVTDT-BMGYJQCNSA-N	240.306	4.183	0	1	BIAF	
CC[C@H](C)c1cccc([C@H](C)C2CC2)c1O	1772626736	WDUFRPFWUQIKSY-WDEREUQCSA-N	218.340	4.419	0	1	BIAF	
CC[C@H](C)CCCCC[C@H](C)CCC(=O)O	15119741	PSGIGILMTSKVKI-STQMWFEESA-N	228.376	4.484	0	1	BIAF	biogenic
CCCCC[C@H]1CCO[C@H](CCCCC)O1	15121892	JTGGXBHDIVDFHP-KBPBESRZSA-N	228.376	4.279	0	1	BIAF	endogenous,in-man
CC1=CCC[C@]2(C)Cc3occ(C)c3C[C@@H]12	15221586	PPKYWUUCDHWAPN-DZGCQCFKSA-N	216.324	4.049	0	1	BIAF	biogenic
CC[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587214868	FBSFYEKTCBWTGO-LLVKDONJSA-N	237.346	4.163	0	1	BIAF	
CC(C)n1c2ccc(N)cc2c2cc(F)ccc21	27095665	DFNNGWGUYSCADS-UHFFFAOYSA-N	242.297	4.097	0	1	BIAF	
CC(C)[C@@H]1CC[C@@]2(C)O[C@]3(C)CC[C@H]2[C@H]1C3	140432717	GRFWMFZRMJAPKB-BTFPBAQTSA-N	222.372	4.016	0	1	BIAF	
CCCCC/C=C/Cc1ccc2c(c1)OCO2	14591301	DXAOUCKABRGQIV-VOTSOKGWSA-N	232.323	4.094	0	1	BIAF	
Clc1cccc2c1Oc1ccccc1CCN2	26391942	SGEMEEBUUPKLGJ-UHFFFAOYSA-N	245.709	4.100	0	1	BIAF	
CCCC[C@H](C)CCC[C@@H](C)CCC(=O)O	33820177	JJPHRFRFAKPCKZ-QWHCGFSZSA-N	228.376	4.484	0	1	BIAF	
c1ccc([C@@H]2Cc3ccccc3[C@@H]3CCCN23)cc1	29236421	HBSZJIABQURJJL-ROUUACIJSA-N	249.357	4.121	0	1	BIAF	
C[C@@H]1CCC[C@]23CC[C@H](C[C@@]12C)C(C)(C)O3	238781713	NYCQUEZUHAYUOO-UXOAXIEHSA-N	222.372	4.160	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@H]13	100231931	VLXDPFLIRFYIME-UXXRCYHCSA-N	204.357	4.271	0	1	BIAF	in-vitro
CC[C@@H](C)c1ccc2[nH]c(C)c(N(C)C)c2c1	587642107	JITSQCTVMBFRRD-SNVBAGLBSA-N	230.355	4.056	0	1	BIAF	
CC1=CC[C@H]2C[C@@H]3[C@@H](C)CC[C@@]13C2(C)C	85615028	KVQOADNSNSUAJT-MUYACECFSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
Cc1nc2cccc3c2c(c1CC(C)(C)C)CC3	587213996	MTDYONJCAHZZIR-UHFFFAOYSA-N	239.362	4.230	0	1	BIAF	
CCCCCC[C@@H](C)C=C(C)C=CC(=O)O	2356382008	JMQOJXLPKZQPAB-GFCCVEGCSA-N	224.344	4.180	0	1	BIAF	
c1ccc([C@@H]2CC[C@H](c3ccccc3)O2)cc1	32137777	ZKTQNVXLUVNDFA-IYBDPMFKSA-N	224.303	4.279	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@H]3C1=CC[C@]3(C)CC2(C)C	2356615705	LXVDTAOGFYGAQD-BPGGGUHBSA-N	204.357	4.415	0	1	BIAF	
CCCCCC[C@H]1CC[C@H]2CCC[C@@H](C)N12	5782974	FXVLYQQDXQNTHV-QLFBSQMISA-N	223.404	4.362	0	1	BIAF	
Fc1cccc(Oc2ccnc3ccsc23)c1	96937298	MSJILXJFGXIUIS-UHFFFAOYSA-N	245.278	4.228	0	1	BIAF	
CCc1c([C@@H](C)CC)nc2cccc3c2c1CC3	587214536	RSISKWBAMCLAQC-NSHDSACASA-N	239.362	4.409	0	1	BIAF	
CCCC/C=C/c1nc2cc(C)cc(C)c2[nH]1	587966812	XXODAHYLLKNWJO-BQYQJAHWSA-N	228.339	4.383	0	1	BIAF	
C[C@@H]1CC=C2[C@@H]1C[C@@H]1CC[C@]2(C)C1(C)C	104370721	CGKPYZICXYDFLF-ZAZJYDDPSA-N	204.357	4.415	0	1	BIAF	in-man
C[C@@H]1CC[C@]2(C)C[C@@H]3CC(C)(C)C=C3[C@@H]12	2356753847	KVSCZIPUFBVHBM-NDPMZMCLSA-N	204.357	4.415	0	1	BIAF	
CCCC[C@@H]1CC[C@@H]2CCC[C@@H](CCC)N21	14616392	ONNRIWKYSUKBOB-KFWWJZLASA-N	223.404	4.362	0	1	BIAF	biogenic
CC1=CC[C@H]2[C@@H]3[C@@H]1[C@]2(C)CCCC3(C)C	100085758	HICYDYJTCDBHMZ-KYEXWDHISA-N	204.357	4.415	0	1	BIAF	in-vitro
CCCC/C=C/c1nc2cc(F)cc(F)c2[nH]1	587965639	ODTVOTMFFMYXFB-AATRIKPKSA-N	236.265	4.045	0	1	BIAF	
CC(=O)O[C@@H](C)C=CC1=C(C)CCCC1(C)C	2356726495	WODKSVNXBYBTQC-LBPRGKRZSA-N	236.355	4.021	0	1	BIAF	
C[C@@H]1CCC[C@@]23CC[C@@H](C[C@@]12C)C(C)(C)O3	15159816	NYCQUEZUHAYUOO-PAPYEOQZSA-N	222.372	4.160	0	1	BIAF	biogenic
[18F]c1ccc(-c2nc3ccccc3s2)cc1	101627067	MWIDLEVLPMTJDU-UMSOTBISSA-N	228.282	4.102	0	1	BIAF	
CC(=O)[C@]12CCC[C@]1(C)CC[C@@H](C(C)C)C2	2356633186	PUQRTRWMWYNMDM-RBSFLKMASA-N	222.372	4.208	0	1	BIAF	
CC1=CC[C@H](C2=CCC[C@@H]([C@H](C)O)C2)C1(C)C	263614444	KKFBUXJYSHZSPC-GZBFAFLISA-N	234.383	4.086	0	1	BIAF	in-vitro
Fc1ccc2cc(-c3ccsc3)cnc2c1	3834021	OQYVAKAMHRACJL-UHFFFAOYSA-N	229.279	4.102	0	1	BIAF	in-vivo
CC(=O)CC[C@H](c1ccc(C)cc1)C(C)C	13375352	JEPAXNFSAHIYJD-HNNXBMFYSA-N	218.340	4.104	0	1	BIAF	biogenic
CN1[C@H]2C=C(c3cccc4ccccc34)C[C@H]1CC2	101669799	HYJFJJLDSPHUBO-HZPDHXFCSA-N	249.357	4.090	0	1	BIAF	
CC1=CC[C@]2(C)C[C@@H]3CC(C)(C)C[C@@H]3[C@@H]12	2356554855	ZLYGJLHCPYVGDA-RMRHIDDWSA-N	204.357	4.415	0	1	BIAF	
CCC[C@H]1CCC[C@@H]2N[C@H](CCC)CC[C@@H]12	14416355	MPLWFJRXBSAKCA-XGUBFFRZSA-N	223.404	4.124	0	1	BIAF	
CCCc1cccc2c(C)c(C)c(C)nc12	149479484	NDUQYVIULCZJKN-UHFFFAOYSA-N	213.324	4.113	0	1	BIAF	
CC(=CCO)CCC1=C(C)CCCC1(C)C	2356793342	KIZNOFQLFLXUNU-UHFFFAOYSA-N	222.372	4.232	0	1	BIAF	
Cc1cc2c(cc1C1CCCCC1)OC(=O)[C@@H]2C	29248118	SQFASRXPWDKPAC-LLVKDONJSA-N	244.334	4.065	0	1	BIAF	
CC1=C[C@]23O[C@H](CCC2(C)C)C(C)=C3CC1	15161280	HBZPFOFGXNILSW-UKRRQHHQSA-N	218.340	4.001	0	1	BIAF	
CC(C)(C)c1ccc2nc(C3CCC3)[nH]c2c1	586884305	MPVLVGFMQDKKMH-UHFFFAOYSA-N	228.339	4.128	0	1	BIAF	
COc1ccc(/C=C/c2cc(F)ccc2F)cc1	1772636083	MKVFXQSOUZTGOX-GORDUTHDSA-N	246.256	4.144	0	1	BIAF	
CC1=CC[C@@H](C2=CC[C@H]([C@@H](C)O)CC2)C1(C)C	64624687	SPPFYUIXLQODFZ-IPYPFGDCSA-N	234.383	4.086	0	1	BIAF	in-vitro
COc1cccc2occ(-c3ccccc3)c12	116982335	QYLGFMNWGANCEC-UHFFFAOYSA-N	224.259	4.108	0	1	BIAF	
C[C@H]1CC=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C	231211331	RXAARNYRZLZZNY-JUFZMCDQSA-N	204.357	4.415	0	1	BIAF	
CCC[C@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)OC=O	14822941	ZHNKUABLESCWOF-GBJTYRQASA-N	242.403	4.427	0	1	BIAF	
Cc1cc2c(cc1N)c1ccccc1n2C(C)C	27095154	QUAFLMHTYSWARL-UHFFFAOYSA-N	238.334	4.266	0	1	BIAF	
CC1=C2C[C@H]3CC[C@@H](C)[C@]2(C=C1)C3(C)C	59778514	DPHLFUXQEZYZAP-JMSVASOKSA-N	202.341	4.335	0	1	BIAF	biogenic,in-vitro
C[C@H]1CCCC2=CC[C@H]3[C@H](C3(C)C)[C@]21C	85738714	FOBXOZMHEKILEY-DNVSUFBTSA-N	204.357	4.415	0	1	BIAF	in-man
CC(=C[C@@H]1CC[C@H](C)[C@@H]2C1=C(C)C[C@H]2C)C(=O)O	2356358376	OUWXZGMEFZQYEK-DJBIQUGXSA-N	248.366	4.036	0	1	BIAF	
CC(=O)[C@H](C)C=C[C@H]1C(C)=CC[C@@H](C)C1(C)C	2356691410	IUOXRAKIPNECTH-KYOSRNDESA-N	234.383	4.396	0	1	BIAF	
CCC[C@@H]1[C@H](CC)C[C@H](CC)[C@H]2CCCN21	13458588	KLAVYZANGNRVOB-LXTVHRRPSA-N	223.404	4.076	0	1	BIAF	biogenic
Cc1coc(C)c1-c1cc2c3c(cccc3n1)CC2	587215433	HREFHCQHKKYMSZ-UHFFFAOYSA-N	249.313	4.210	0	1	BIAF	
CC[C@H](C)c1nc(-c2ccc(F)cc2)cs1	587922263	MSNVAWLEZYHMJQ-VIFPVBQESA-N	235.327	4.463	0	1	BIAF	
CCCCC[C@H]1CCc2ccccc2N1C	14649575	KSQZVAWGIAAZHJ-AWEZNQCLSA-N	217.356	4.018	0	1	BIAF	biogenic
Fc1ccc(F)c(/C=C/c2ccccc2F)c1	1772653410	YTGZKFWCFSGGEM-AATRIKPKSA-N	234.220	4.274	0	1	BIAF	
Cc1ccc(/C=C/c2ccc(O)cc2)cc1C	40566015	VHAVHYNBWLNWJG-AATRIKPKSA-N	224.303	4.179	0	1	BIAF	
CC1=CC(C)=CN(Cc2cccc(Cl)c2)[CH]1	2356809458	FKZDAKDZZQLYAC-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
CC(C)=CCC/C(C)=C\CC[C@@H](C)CCO	1532635	OOOOFOPLSIWRAR-KQGZCTBQSA-N	224.388	4.478	0	1	BIAF	endogenous,in-man
CC1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]32[C@@H]1C	231159595	OVRIZVNVMIWWMN-URWOTSEESA-N	204.357	4.415	0	1	BIAF	
CCCC/C=C/c1nc2cc(C)cc(F)c2[nH]1	587965264	IUKSAPHDTJTRMN-VOTSOKGWSA-N	232.302	4.214	0	1	BIAF	
CCCCc1nc2ccc(F)cc2cc1C	95600581	GBGOCSYZNCKNLX-UHFFFAOYSA-N	217.287	4.025	0	3	BIAF	
CC[C@H](Cc1ccccc1)C(=O)c1ccccc1	84847591	BHONJYLDUBCEKH-OAHLLOKOSA-N	238.330	4.138	0	1	BIAF	
CC(C)=CCC[C@]1(C)OC2CCC1CC2	238746008	YHJTXVHKVCRWJV-RUXDESIVSA-N	208.345	4.081	0	1	BIAF	
C/C1=C/CC(C)(C)/C=C\C[C@@H](C)C(=O)CC1	14441664	XWFINABYEHNSEP-UVUNQYPJSA-N	220.356	4.294	0	1	BIAF	endogenous,in-man
C=C[C@]1(C)CC[C@@H]2C(C)=CC[C@@H](C)[C@]2(C)O1	14954307	RZQBHTGTGZGNFA-TUVASFSCSA-N	220.356	4.103	0	1	BIAF	biogenic
CC1(C)CCC[C@]2(C)c3cocc3CC[C@@H]12	15159615	MPZXOTRFHATPCS-DZGCQCFKSA-N	218.340	4.310	0	1	BIAF	biogenic
C=C/C(C)=C/CC[C@@H](C)Cc1cc(C(=O)O)co1	49112741	OBTTZAFAGQEVHZ-IGEMTJHASA-N	248.322	4.069	0	1	BIAF	
COc1ccc(Oc2ccc(C)c(C)c2)cc1	21999333	KFXBEQTYMQTGGY-UHFFFAOYSA-N	228.291	4.104	0	1	BIAF	
CC1(C)[C@@H]2Cc3c(nc4cccc5c4c3CC5)[C@H]1C2	587215533	PZWCBIFPMUXYJS-BXUZGUMPSA-N	249.357	4.019	0	1	BIAF	
COc1cc(C)c(O)c2c1[C@@H](C)CC[C@@H]2C(C)C	34245540	SFVVMIZQMBRKSA-CMPLNLGQSA-N	248.366	4.346	0	1	BIAF	
Fc1cc(F)cc(-c2cc3ccccc3[nH]2)c1	1243103474	HRSGDXWBIGVAFN-UHFFFAOYSA-N	229.229	4.113	0	1	BIAF	
CC1=CCO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1	18269605	HOKZKIGIBSWAKP-ZFWWWQNUSA-N	222.372	4.328	0	1	BIAF	
CCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2N	299806440	QNLQOOHWMSFYCF-NEIABLLTSA-N	235.415	4.110	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(Cl)cc2[nH]1	586892064	TUCYBURAHSEWJU-NOZJJQNGSA-N	234.730	4.120	0	1	BIAF	
CC1=C2C=C(C(=O)C(C)C)C[C@@]2(C)CCC1	14677331	AUHXWVNWVPJIJR-OAHLLOKOSA-N	218.340	4.048	0	1	BIAF	biogenic
COc1ccc(/C=C/c2ccc(F)cc2)cc1	103296836	RWZRJLFTAMZFCM-NSCUHMNNSA-N	228.266	4.005	0	1	BIAF	
C/C1=C/Cc2c(C)coc2C/C(C)=C/CC1	111488494	VMDXHYHOJPKFEK-HZAVHUKASA-N	216.324	4.359	0	1	BIAF	
CSc1ccccc1[C@H]1CC[C@H]2CCCCN21	26722587	WVKRCRZAIOYBQP-TZMCWYRMSA-N	247.407	4.098	0	1	BIAF	
C[C@H]1CCC[C@@]23C[C@H]4[C@@H](C[C@@]12C)[C@@]4(C)C3	257620192	XGEWXQPYPMTSBD-DEPYFDJDSA-N	204.357	4.249	0	1	BIAF	
CCC1=CN(Cc2cc(C)cc(C)c2)[CH]C=C1	2356840847	REKHFQUYJZJKIT-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
CC(C)c1cccc(C(C)C)c1Nc1cn[nH]c1	72137884	YCYAVGXYSMZDSZ-UHFFFAOYSA-N	243.354	4.400	0	3	BIAF	
CCSc1ccc2c(c1)c1c(n2C)CCCC1	13652170	WKODHJKBOVYZSE-UHFFFAOYSA-N	245.391	4.169	0	1	BIAF	
C(=C1CCC1)c1nc2ccc3c(c2[nH]1)CCCC3	587964754	HEEWRTBGHRXSHS-UHFFFAOYSA-N	238.334	4.009	0	1	BIAF	
c1ccc([C@H]2SC[C@H]3CCCC[C@H]32)cc1	4155405	RVQGXWUCKKXRJV-MGPQQGTHSA-N	218.365	4.281	0	1	BIAF	
Cc1ccc(C(C)C)cc2c(C=O)ccc1-2	15264646	VAMFCHMEVQNLHP-UHFFFAOYSA-N	212.292	4.036	0	1	BIAF	endogenous,in-man
C(=Cc1cc2ccccc2[nH]1)c1ccccc1	12153285	IINBTRZAAVTTRD-UHFFFAOYSA-N	219.287	4.338	0	1	BIAF	biogenic
CC1=CC[C@H]2C[C@@H]3[C@@H](C)CC[C@]13C2(C)C	100193382	KVQOADNSNSUAJT-DNVSUFBTSA-N	204.357	4.415	0	1	BIAF	in-vitro
CCC/C=C(/c1ccccc1)c1cccnc1	202527166	SPNHQIZNFRHUOM-WJDWOHSUSA-N	223.319	4.313	0	1	BIAF	
CCCC/C=C/c1nc2cc(F)c(F)cc2[nH]1	587966820	YAXJYTGRWOSTLG-AATRIKPKSA-N	236.265	4.045	0	1	BIAF	
CC1=CCC(=C(C)CC[C@H](O)C(C)C)CC1	2356522142	XOEKQGYKSZKEDE-HNNXBMFYSA-N	222.372	4.230	0	1	BIAF	
CCC=CCCC[C@@H]1CC[C@@H](C)[C@H]2CCCN12	2356577939	XWQTZZRSURTNFY-BZUAXINKSA-N	235.415	4.386	0	1	BIAF	
CCC[C@H](C)CCC[C@@H](C)CCC(=O)OC	2356801190	QLXCWEGEEQYBBE-QWHCGFSZSA-N	228.376	4.182	0	1	BIAF	
COCC1=C[C@@H]2[C@@H](CCC(C)=CCC1)C2(C)C	2356765204	ASZWJTACCJWRGP-HUUCEWRRSA-N	234.383	4.352	0	1	BIAF	
C[C@@H]1CCC2=C(C1)Oc1cc(O)ccc1C2(C)C	230476496	PPSQLDLKFJHMTI-SNVBAGLBSA-N	244.334	4.136	0	1	BIAF	
c1ccc([C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)cc1	36322888	NPAIOWALHYRYQL-BBWFWOEESA-N	220.315	4.130	0	1	BIAF	
CC1=CC[C@@]23[C@@H](C)CC[C@H](C(C)C)[C@H]2[C@@H]13	103579187	XUEHVOLRMXNRKQ-QRTUWBSPSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
C/C1=C\CC(C)(C)C[C@@H]2C[C@]2(C)C(=O)CC1	200364321	JKPHAPPVNYODTG-GNZJFRTDSA-N	220.356	4.128	0	1	BIAF	
CC(=O)CCC1=C(C)CC[C@@H](C)C1(C)C	14557304	JMPYPKOUSMTIGH-LLVKDONJSA-N	208.345	4.128	0	1	BIAF	biogenic
c1ccc2c(c1)C1CCC2(N2CCCCC2)CC1	13777947	JWTHYVLGIZRPGR-UHFFFAOYSA-N	241.378	4.039	0	1	BIAF	
Cc1ccc(/C=C/c2ccccc2C#N)cc1	166128939	DMCXUGQFRSJQMH-ZHACJKMWSA-N	219.287	4.037	0	1	BIAF	
COc1ccc(/C=C/c2cc(F)cc(F)c2)cc1	13607296	JXXRRHGSTQRHIL-NSCUHMNNSA-N	246.256	4.144	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)C1(C)C	238779871	MFZCTLBGRIJIGW-KYEXWDHISA-N	204.357	4.415	0	1	BIAF	
CC(=O)CC(C)=C[C@H](C)C=Cc1ccccc1	2356690471	YJDWKXOTCMKVRE-CYBMUJFWSA-N	228.335	4.261	0	1	BIAF	
C/C1=C/CC[C@](C)(O)/C=C\[C@H](C(C)C)CC1	33842241	RHCTXHCNRLCYBN-VHYNXXTISA-N	222.372	4.086	0	1	BIAF	
COc1cc(C)c(O)c2c1[C@@H](C)CC[C@H]2C(C)C	34245539	SFVVMIZQMBRKSA-JQWIXIFHSA-N	248.366	4.346	0	1	BIAF	
CCc1ccc2nc([C@H]3C[C@@]3(C)CC)[nH]c2c1	586889538	LYTDNQQCKQPJNS-IAQYHMDHSA-N	228.339	4.029	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]3C1=CC[C@]3(C)CC2(C)C	2356615706	LXVDTAOGFYGAQD-IKVITTDRSA-N	204.357	4.415	0	1	BIAF	
CC1=C(C)[C@]2(C)CCc3ccoc3[C@H](C1)C2	14612107	JUGJEHWLDDISRZ-UKRRQHHQSA-N	216.324	4.446	0	1	BIAF	
COCCCCCCCCCCCCC(=O)O	27880566	NANMVMJQLYGNHR-UHFFFAOYSA-N	244.375	4.009	0	1	BIAF	
CC1=C[C@H]2CC(C)(C)C[C@@]23[C@H]1CC[C@H]3C	62237733	YGIVIHRLDOVJLL-OSFYFWSMSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC1=C([C@@H](O)Cc2ccccc2)C(C)(C)CCC1	1857629221	YQLGDLMEFNNWAW-HNNXBMFYSA-N	244.378	4.117	0	1	BIAF	
CC=CC=CC=CC=CCCCCCCO	2356481479	RAPKQMZFSCMPDF-UHFFFAOYSA-N	220.356	4.174	0	1	BIAF	
CC(C)[C@H]1CC[C@]2(C)CCCC(=O)[C@]2(C)C1	2037434	HDVXJTYHXDVWQO-QEJZJMRPSA-N	222.372	4.208	0	1	BIAF	in-man
CC1=CC[C@H](C2=CCC[C@@H](C(C)(C)O)C2)C1(C)C	64624752	OKPMYXNNCIXWPF-HUUCEWRRSA-N	248.410	4.476	0	1	BIAF	in-vitro
CC[C@H](C)C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C	5651379	FGHREPYEIHRUKM-RQJABVFESA-N	240.387	4.037	0	1	BIAF	in-vitro
CC1(C)CCC[C@]2(C)[C@@H](/C=C\CO)[C@H]3CC[C@@H]2[C@H]31	28645589	DIYJBQPLTIANER-LHUYRZRJSA-N	248.410	4.024	0	1	BIAF	
CN1[C@@H]2C=C(c3cccc4ccccc34)C[C@@H]1CC2	169291755	HYJFJJLDSPHUBO-HOTGVXAUSA-N	249.357	4.090	0	1	BIAF	
CCC1=Cc2nc3cccc4c3c(c2CC1)CC4	587215854	WDPNNLWRVFVOTB-UHFFFAOYSA-N	235.330	4.073	0	1	BIAF	
CCC=CCCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN21	2356577940	XWQTZZRSURTNFY-OAGGEKHMSA-N	235.415	4.386	0	1	BIAF	
CC1=C2Cc3c(C)coc3C[C@H](C)[C@@H]2CC1	15160982	YFUTVTALSIWFGG-JQWIXIFHSA-N	216.324	4.049	0	1	BIAF	biogenic
COc1cccc(/C=C/c2cccc(F)c2)c1	1772597782	MQQVWRXRQODTAQ-CMDGGOBGSA-N	228.266	4.005	0	1	BIAF	
CC[C@H]1C[C@@H](C[C@@H](C)CCCC(C)C)OC1=O	15213104	ULLOYADYWAAQIV-MELADBBJSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
C1=C(c2cccc3ccccc23)C[C@@H]2CC[C@H]1O2	84616972	YJIWRAUNQQMWPS-CABCVRRESA-N	236.314	4.175	0	1	BIAF	
C[C@H]1C[C@@H](C)Cc2nc3cccc4c3c(c21)CC4	587216092	ZCRGBJFIOJWWTB-MNOVXSKESA-N	237.346	4.019	0	1	BIAF	
CC(C)(C)c1cc(O)c([C@@H]2C=CCCC2)cc1O	49807762	OWKPYDDWYTVLCQ-LLVKDONJSA-N	246.350	4.219	0	1	BIAF	
CCCCCOc1ccc(OCCCC)cc1	103210337	QOTJKSINQWHVTR-UHFFFAOYSA-N	236.355	4.435	0	1	BIAF	
CC(C)=C[C@@H]1CC[C@](C)(O)CC/C=C(/C)C1	238749536	FKVGWGFRHBPOHC-TUJBUDNFSA-N	222.372	4.230	0	1	BIAF	
C[C@H]1CCCC2=CC[C@@H]3[C@H](C3(C)C)[C@]21C	104366395	FOBXOZMHEKILEY-ZGFBFQLVSA-N	204.357	4.415	0	1	BIAF	in-man
CCCc1c(C(C)C)nc2cccc3c2c1CC3	587213143	GQDRQFLPFPVJON-UHFFFAOYSA-N	239.362	4.409	0	1	BIAF	
CC(=O)[C@]12CCC[C@@]1(C)CC[C@@H](C(C)C)C2	2356633185	PUQRTRWMWYNMDM-QLFBSQMISA-N	222.372	4.208	0	1	BIAF	
O=C1CCCCCCCCCCCCCO1	5189322	LFSYLMRHJKGLDV-UHFFFAOYSA-N	226.360	4.224	0	1	BIAF	biogenic
COC(=O)C(C)=CCCC1=CC[C@@H](C(C)C)C=C1	2356638413	CBNQQLLPVQBVAM-HNNXBMFYSA-N	248.366	4.044	0	1	BIAF	
COc1ccc(-c2cssc2=S)cc1	167605304	DIYMIIYCRMJNIN-UHFFFAOYSA-N	240.374	4.215	0	1	BIAF	
CCCC/C=C\c1nc2ccc(Cl)cc2[nH]1	587965386	LJVKXSURTXLCRJ-WAYWQWQTSA-N	234.730	4.420	0	1	BIAF	
CC(C)=CCN1CCC[C@@H]2C[C@@H]1c1ccccc12	101160045	ZJYDZVFRQQXIHX-RHSMWYFYSA-N	241.378	4.277	0	1	BIAF	
Cc1nc2c(/C=C/c3ccccc3)cccn2c1C	13760956	LOYDZPBTPYPEFJ-ZHACJKMWSA-N	248.329	4.122	0	1	BIAF	
CC(C)=Cc1nccc2c1[nH]c1ccccc12	14593032	UOPKNMSNJLVJOY-UHFFFAOYSA-N	222.291	4.139	0	1	BIAF	biogenic
CC1=CC[C@@]23[C@@H]([C@H](C(C)C)CC[C@H]2C)[C@H]13	59586282	XUEHVOLRMXNRKQ-CAEXGNQWSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
CC1=CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC[C@H]3C	238740748	PDMCGNWZSCCUDM-BPGGGUHBSA-N	204.357	4.415	0	1	BIAF	
CC1=CCCC(C)=C[C@@H](O)C(C)(C)C=CC1	2356611427	WSLMZQPHUIKFIL-CQSZACIVSA-N	220.356	4.006	0	1	BIAF	
CC(C)=C1CC[C@@H]2C(=O)CC[C@H](C)[C@]2(C)C1	2356661569	GTLSDZFMBIECEJ-LNSITVRQSA-N	220.356	4.128	0	1	BIAF	
O=C1C[C@H]2c3ccccc3CC[C@H]2c2ccccc21	1599932	IMCFKEKBLFADHG-RDJZCZTQSA-N	248.325	4.087	0	1	BIAF	
CCC/C=C/C=C/CCc1cccc(O)c1	1857614161	WQIFRGNDJXGCFI-YTXTXJHMSA-N	216.324	4.237	0	1	BIAF	
CC1(C)CCC[C@]2(C)c3occc3CC[C@@H]12	5734561	UWERXMNLYPEUNC-WFASDCNBSA-N	218.340	4.310	0	1	BIAF	biogenic
O=C(CC(Cl)=C(Cl)Cl)c1ccccc1	6578506	QUFMZYOGBXYASP-UHFFFAOYSA-N	249.524	4.145	0	1	BIAF	
Cc1c(C)c2c(c(C)c1N)[C@@H](C(C)C)C(C)(C)O2	13652141	GIFBFZQNLPETAR-CYBMUJFWSA-N	247.382	4.105	0	1	BIAF	
CCC1=C(c2cccnc2)CCc2ccccc21	13684518	ZKPVULIWDZEZIT-UHFFFAOYSA-N	235.330	4.349	0	1	BIAF	in-vivo
CC(C=Cc1cccc2[nH]cc(C=O)c12)=CCl	2356718253	OWLBYSCPSVERBE-UHFFFAOYSA-N	245.709	4.136	0	1	BIAF	
C=C(c1ccc(F)cc1)c1ccc(CC)cc1O	28761233	CBRORQLCLKZOIM-UHFFFAOYSA-N	242.293	4.155	0	1	BIAF	
Cc1cc(C)cc(/C=C/c2ccc(O)cc2)c1	34604771	ORRHYDLSQDONBP-ONEGZZNKSA-N	224.303	4.179	0	1	BIAF	
C[C@@H]1CC=C2[C@H]1C[C@@H]1CC[C@]2(C)C1(C)C	104370726	CGKPYZICXYDFLF-YXMPFFBPSA-N	204.357	4.415	0	1	BIAF	in-man
CCO[C@@H]1CC[C@@](C)(c2ccc(C)cc2)C1(C)C	238750115	FKQTYPVJNQCQCR-WBVHZDCISA-N	246.394	4.478	0	1	BIAF	
CC(C)[C@]1(Cl)CCC[C@](C)(Cl)C1	238751289	SCHICFGKWQFPOF-UWVGGRQHSA-N	209.160	4.192	0	1	BIAF	
CC(C)(C)[C@@H]1Cc2c1nc1cccc3c1c2CC3	587214070	NULCFWNBPHCSTN-CYBMUJFWSA-N	237.346	4.019	0	1	BIAF	
C[C@H]1CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C	33902852	HVAVUZLEYSAYGE-NEBZKDRISA-N	222.372	4.160	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1C=C[C@]2(C)C1(C)C	95884202	MEGCVIPJCHWYOK-HVNMYJMUSA-N	204.357	4.271	0	1	BIAF	
CC(=O)c1c(C)cc2c(c1C)CCCC2(C)C	103190677	KQCCWEASFRAGID-UHFFFAOYSA-N	230.351	4.120	0	1	BIAF	
CO[C@H]1[C@H]2[C@H](CCC(C)=CCC[C@H]1C)C2(C)C	2356432315	XNEFKLWTAVKDKQ-LXTVHRRPSA-N	236.399	4.430	0	1	BIAF	
CCCCC[C@H]1OCC[C@@H](CCCCC)O1	15121891	JTGGXBHDIVDFHP-KGLIPLIRSA-N	228.376	4.279	0	1	BIAF	endogenous,in-man
c1ccc(Oc2cnc3ccccc3c2)cc1	66259307	KGRHNNVCCNXTIC-UHFFFAOYSA-N	221.259	4.027	0	1	BIAF	
CCCCCc1cc2c3c(cccc3n1)CC2	587213124	GLZYSMNYGAWWID-UHFFFAOYSA-N	225.335	4.066	0	1	BIAF	
CC[C@@H](C)Cc1nc2cccc3c2c(c1C)CC3	587214731	XJDUENNUOCEDFR-LLVKDONJSA-N	239.362	4.230	0	1	BIAF	
C/C1=C\CC/C(C)=C/[C@@H](O)C(C)(C)/C=C/C1	238779042	WSLMZQPHUIKFIL-QMMKTBECSA-N	220.356	4.006	0	1	BIAF	
CC1=CC[C@]2(CC1)O[C@@H]1CC[C@@]2(C)C1(C)C	15156636	QRUAVJVQEAJXPT-VHDGCEQUSA-N	220.356	4.081	0	1	BIAF	
Fc1ccc(/C=C/c2cc(F)ccc2F)cc1	1772640287	LZUSQQJLXWMLCU-DAFODLJHSA-N	234.220	4.274	0	1	BIAF	
C[C@H](F)[C@@]1(C)CC[C@@H](C)[C@H](CC=CCl)O1	2356482492	MWZMYOKZAZMTRP-NOOOWODRSA-N	234.742	4.061	0	1	BIAF	
CC1=C[C@@H](O)CC(C)=CCC(C)(C)C=CC1	2356599029	KPNGOCXLTVWHAC-CQSZACIVSA-N	220.356	4.006	0	1	BIAF	
CCC[C@H](C)CCC[C@@H](C)C[C@@H](C)C(=O)OC	141669450	AJUPMLAMFDCXCY-BFHYXJOUSA-N	242.403	4.428	0	1	BIAF	
Cc1ccc(-c2nc3cccc4c3c(c2C)CC4)o1	587215873	PBFLBIXHJSGFIO-UHFFFAOYSA-N	249.313	4.210	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586891021	QPNKXQKYZGTUEV-XPTSAGLGSA-N	248.757	4.428	0	1	BIAF	
Fc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214330	XSOGAHVWMYJMOZ-UHFFFAOYSA-N	249.288	4.140	0	1	BIAF	
CC1=CC[C@@H](/C=C2\CCC=C2C)C(C)(C)O1	14721236	MYZKUEUGZJCSJL-UELRPHRMSA-N	218.340	4.372	0	1	BIAF	biogenic,in-vitro
CC(C)(C)c1cc(O)cc([C@H]2C=CCCC2)c1O	49803274	UIEVFBAOFXVLCE-NSHDSACASA-N	246.350	4.219	0	1	BIAF	
CC(C)[C@@H]1CCc2nc3cccc4c3c(c21)CC4	587215606	QZDGYUYUOGHOMM-LBPRGKRZSA-N	237.346	4.019	0	1	BIAF	
CC(C)=C[C@H]1C[C@H](C)[C@@]2(CC=C(C)CC2)O1	13377649	DEIBHEUILKXZOZ-KKUMJFAQSA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
CCCCC/C=C\C=C\C(=O)N1CCCCCC1	103207979	VSXHABZHRCOIFG-MZAZUOCOSA-N	249.398	4.082	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@]2(C)OC1(C)C	104383786	QRVMFXFSGYDNJI-JYKNGBAOSA-N	222.372	4.016	0	1	BIAF	in-man
O=C1CCCC=CCCCCCCCC1	2356678908	XOEMDGMZEQVNDD-UHFFFAOYSA-N	208.345	4.416	0	1	BIAF	
Nc1ccc(-c2cc3c(Cl)cccc3[nH]2)cc1	96908882	WZUFNCKMPHIJPI-UHFFFAOYSA-N	242.709	4.071	0	1	BIAF	
C1=C(/C=C/c2ccccc2)COc2ccccc21	64498989	VZEZYSOLWTWTEY-ZHACJKMWSA-N	234.298	4.176	0	1	BIAF	
CC(=O)CC(C)=C[C@@H](C)C=Cc1ccccc1	2356690472	YJDWKXOTCMKVRE-ZDUSSCGKSA-N	228.335	4.261	0	1	BIAF	
CCCC/C=C/c1nc2ccc(CC)cc2[nH]1	587964831	CUUPDYYQTRCZSB-BQYQJAHWSA-N	228.339	4.329	0	1	BIAF	
CCc1c(C(C)(C)C)nc2cccc3c2c1CC3	587214075	LWVOQNYKOLTTKT-UHFFFAOYSA-N	239.362	4.193	0	1	BIAF	
CC=C(C)CC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C	2356440522	FTAWJNHMGAAZDD-BSMMKNRVSA-N	204.357	4.415	0	1	BIAF	
CCC(=O)CCC=CC=CC1=NC(C)=CC=CC1	2356614480	WOIOXNFWBXFNFJ-UHFFFAOYSA-N	243.350	4.163	0	1	BIAF	
CC[C@@H](C)c1ncc(-c2c[nH]c3ccccc23)o1	2356725435	FJKUSVYSJINSGB-SNVBAGLBSA-N	240.306	4.336	0	1	BIAF	
CO[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]21	13381741	AIPMVTZEIYFMRP-CAOSSQGBSA-N	236.399	4.430	0	1	BIAF	biogenic,in-vitro
CC[C@H]1C[C@@H]2[C@H](CCCC2(C)C)CS1	238778908	CUXIHHPKWVNJEN-GRYCIOLGSA-N	212.402	4.344	0	1	BIAF	
CO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@@]21C	15220916	JRLLKNNCOWNIBL-KOZAUXTDSA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
CC1=CC[C@H]2[C@H](C1)c1c(O)cccc1OC2(C)C	27768206	BASZVWQQTWCPJX-RYUDHWBXSA-N	244.334	4.003	0	1	BIAF	
Cc1c(-c2ccccc2F)[nH]c2cccc(F)c12	587634292	FYUWWOLPTASBOB-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC(C)=CCC/C(C)=C\c1nc2cnccc2[nH]1	587967385	JFIFMWSBYRPXMH-XFXZXTDPSA-N	241.338	4.108	0	1	BIAF	
CC(C)=C1CC[C@@H]2CC(=O)C[C@H](C)[C@@]2(C)C1	2356479399	OHQDWVUKAYOFSL-NJZAAPMLSA-N	220.356	4.128	0	1	BIAF	
CC1=CC[C@]23[C@@H](C)CC[C@H](C(C)C)[C@H]2[C@H]13	230085846	XUEHVOLRMXNRKQ-AIEDFZFUSA-N	204.357	4.271	0	1	BIAF	
CCCc1nc2cccc3c2c(c1C(C)C)CC3	587213664	LYPHUIGFVRGCNL-UHFFFAOYSA-N	239.362	4.409	0	1	BIAF	
Fc1ccccc1CN1[CH]C=Cc2ccccc21	2356848205	XIRXKWCDOJAATG-UHFFFAOYSA-N	238.285	4.021	0	1	BIAF	
C[C@@H]1CC[C@@H]2C(C)(C)C[C@]3(C)CC=C[C@]123	44360536	VHIAMHVUKUKCHP-UXOAXIEHSA-N	204.357	4.415	0	1	BIAF	
Cc1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2c1	64549597	TWCBDFOBFWDISE-UHFFFAOYSA-N	247.301	4.020	0	1	BIAF	
CO[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@@]21C	2356294786	DOURUFKUCXNUFX-LYRGGWFBSA-N	246.350	4.194	0	1	BIAF	
CC(C)=CCO[C@H]1C=C(C)CC[C@@H]1C(C)C	2356331432	YAQKDQSHCCLFBV-CABCVRRESA-N	222.372	4.350	0	1	BIAF	
C=CC(=CBr)CCC=C(C)C	2356598103	FNFMYXBWJOHPFE-UHFFFAOYSA-N	215.134	4.198	0	1	BIAF	
c1ccc(Nc2ccc(Nn3cccc3)cc2)cc1	28759908	FYXHMSKSSNNZNI-UHFFFAOYSA-N	249.317	4.107	0	1	BIAF	
C/C=C\C=C/CCCCCCCCCO	59724935	SDYZTPJTAFFSCK-LDIADDGTSA-N	210.361	4.232	0	1	BIAF	
CC[C@H](C)C(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356741622	DTDZVKDFZIZHNL-OZTPJHRESA-N	222.372	4.064	0	1	BIAF	
Cc1c(N)ccc2c1c1ccccc1n2C(C)C	27102310	FZJTULAXKUGRCJ-UHFFFAOYSA-N	238.334	4.266	0	1	BIAF	
C[C@@H]1CCC[C@]23C[C@@H]4[C@H](C[C@@]12C)[C@@]4(C)C3	100406692	XGEWXQPYPMTSBD-ZAQNNHEOSA-N	204.357	4.249	0	1	BIAF	biogenic,in-vitro
CC1=C[C@@H](CCCC(C)C)C(C)(C)C[C@H]1O	2356795044	IFUDMQXRXBLRFZ-ZIAGYGMSSA-N	224.388	4.166	0	1	BIAF	
C/C(=C(/C)c1cccc(O)c1)c1cccc(O)c1	26971511	LZVBSFWOSQFAFL-VAWYXSNFSA-N	240.302	4.048	0	1	BIAF	
CC(=O)[C@H]1CC=C([C@@H]2CC=C(C)C2(C)C)CC1	64624699	JASOUWGPTSAWIG-ZFWWWQNUSA-N	232.367	4.294	0	1	BIAF	in-vitro
CC1=CC[C@@H]2[C@@H]3[C@@H](C(C)C)CC[C@]2(C)[C@H]13	100899691	VLXDPFLIRFYIME-QMIVOQANSA-N	204.357	4.271	0	1	BIAF	in-vitro
CC[C@@H](c1cccc(C(C)C)c1O)C1CC1	1772633361	VNHZAFRAQFPWHT-GFCCVEGCSA-N	218.340	4.419	0	1	BIAF	
CC(C)[C@H]1CC[C@]2(C)CCCC(=O)[C@@]2(C)C1	2037433	HDVXJTYHXDVWQO-AEGPPILISA-N	222.372	4.208	0	1	BIAF	endogenous,in-man
C1=C(c2nc3ccc4c(c3[nH]2)CCCC4)CCC1	586884384	PILDXUJZQOGQOU-UHFFFAOYSA-N	238.334	4.009	0	1	BIAF	
C1CC[C@@H]2[C@@H](C1)C[C@@]13CC[C@@H](CC[C@@H]21)C3	2356347084	BRIUXPNFDNMNPK-SEBNEYGDSA-N	204.357	4.393	0	1	BIAF	
C[C]1C=C(C)C=CN1Cc1ccc(Cl)cc1	2356868771	FOLSHUMFMMEUHF-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
COc1cc(Cc2ccccc2)cc2ccccc12	27194060	XJXZSNBBOYRBID-UHFFFAOYSA-N	248.325	4.439	0	1	BIAF	
c1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	1857744849	RCXCSOQESIXSHN-UHFFFAOYSA-N	244.297	4.383	0	1	BIAF	
CCC[C@H](C)C[C@@H](C)CCC[C@H](C)C(=O)OC	2356424030	OGIWJBHFWGCRAX-IHRRRGAJSA-N	242.403	4.428	0	1	BIAF	
CC(C)=CCC[C@@H]1C=C(C)[C@@H](O)CC1(C)C	2356515727	XJGGQZRGBNCENL-KGLIPLIRSA-N	222.372	4.086	0	1	BIAF	
CCCc1cccc2c(CC)c(C)c(C)nc12	238754648	QMGQYOVOGIOZCG-UHFFFAOYSA-N	227.351	4.367	0	1	BIAF	
CCCC/C=C/c1nc2ccc(SC)cc2[nH]1	587964852	DEICHSJRBRVHAG-VOTSOKGWSA-N	246.379	4.488	0	1	BIAF	
CC1(C)CCC[C@]2(C)CC[C@](C)(O)CC=C12	14884629	BXGVVQADPFXGHD-HUUCEWRRSA-N	222.372	4.064	0	1	BIAF	biogenic
Cc1ccc(/C=C/c2ccc(F)cc2F)cc1	1772652696	KORIZXCPLKBVAO-VOTSOKGWSA-N	230.257	4.444	0	1	BIAF	
CCc1nc2cccc3c2c(c1[C@H](C)CC)CC3	587214037	NNANHKPHUXUDGG-LLVKDONJSA-N	239.362	4.409	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@H]13	100231929	VLXDPFLIRFYIME-XLWJZTARSA-N	204.357	4.271	0	1	BIAF	in-vitro
CCCCCC[C@H](C)C=C(C)C=CC(=O)O	2356382009	JMQOJXLPKZQPAB-LBPRGKRZSA-N	224.344	4.180	0	1	BIAF	
Cc1nc(CCC(C)C)c(C)nc1CCC(C)C	13378114	ZTYXYAQOYRIOET-UHFFFAOYSA-N	248.414	4.271	0	1	BIAF	biogenic
CC1=CC[C@H]2[C@@]3(C)C[C@H]3[C@H]3C[C@@]12C3(C)C	238763953	ACUZFFZHGMWLFN-FUQNVFFISA-N	202.341	4.025	0	1	BIAF	
CO[C@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@]21C	100824682	JRLLKNNCOWNIBL-GUYJKWIASA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
Fc1cccc2ncc(-c3ccsc3)cc12	3834023	BEVNNTNJJJWQAK-UHFFFAOYSA-N	229.279	4.102	0	1	BIAF	in-vivo
COc1cc2c(C)c(O)cc(C(C)C)c2cc1C	6070426	RJTIYSPPUSDOGM-UHFFFAOYSA-N	244.334	4.294	0	1	BIAF	biogenic
CC(=O)[C@]12CCC[C@]1(C)CC[C@H](C(C)C)C2	2356633187	PUQRTRWMWYNMDM-RRFJBIMHSA-N	222.372	4.208	0	1	BIAF	
C[C@@H]1CC[C@]2(C)C[C@H]3CC(C)(C)C=C3[C@H]12	2356753850	KVSCZIPUFBVHBM-UQFNBPPOSA-N	204.357	4.415	0	1	BIAF	
CCC=CCC=CCC=CCCCOC(C)=O	2356716740	WSXRBDKQLAZFRN-UHFFFAOYSA-N	236.355	4.189	0	1	BIAF	
CC1(C)O[C@@]2(C)CCC[C@@]3(C)CCC[C@@H]1[C@H]23	33832368	PZKNYJWHOZUWDF-OSRDXIQISA-N	222.372	4.160	0	1	BIAF	biogenic,in-vitro
Cc1cc(O)c2c(c1)O[C@@H](C)C1=C2C[C@H](C)CC1	2356372385	DDXORDFHAMKCPA-KOLCDFICSA-N	244.334	4.055	0	1	BIAF	
C[C@H](F)[C@@]1(C)CC[C@@H](C)[C@@H](CC=CCl)O1	2356482494	MWZMYOKZAZMTRP-WRWGMCAJSA-N	234.742	4.061	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@]3(OC2(C)C)[C@@H](C)CC[C@H]13	5752023	GXMJXGUEPXEOGR-WHPHWUKISA-N	222.372	4.016	0	1	BIAF	
CCCC/C=C/c1nc2ccc(C)cc2[nH]1	587965377	KXVAPGJCLKAWFJ-VOTSOKGWSA-N	214.312	4.075	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@@H](C1)O[C@H]1CC[C@@]2(C)[C@H]1C	2356347569	IZGCNPIQWCRGSF-ULXLPNHUSA-N	222.372	4.016	0	1	BIAF	
C[C@@H]1COC2=C1[C@@]1(C)C(=CCC[C@@H]1C)CC2	238744663	SHDASWCVGGMYEP-JRPNMDOOSA-N	218.340	4.063	0	1	BIAF	
C(/C=C/c1ccccc1)=C1/COc2ccccc2C1	82152651	IETRAIQBAOPIHD-RKQKHZQPSA-N	248.325	4.261	0	1	BIAF	
CCCCOc1ccc2c(Cl)ccnc2c1	221313905	LELRCFJPHQETOB-UHFFFAOYSA-N	235.714	4.067	0	1	BIAF	
CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)CC[C@@]12O3	5431441	WABYSPBNXHXFIQ-APIJFGDWSA-N	222.372	4.160	0	1	BIAF	endogenous,in-man
Oc1c(Nc2ccccc2)ccc2ccccc12	60329758	DKRYTXAZBNTDQN-UHFFFAOYSA-N	235.286	4.289	0	1	BIAF	
C[C@@H]1CC[C@@]2(C)CC3=C(C(=O)O)CC[C@]31C2(C)C	2356454040	WWZTYXORWVAPSU-HPEXNQPKSA-N	248.366	4.014	0	1	BIAF	
C[C@@H]1CC=C[C@@]2(C)c3occc3CC[C@@]12C	15273477	WFQYXRVULQBSSH-UGFHNGPFSA-N	216.324	4.086	0	1	BIAF	biogenic
CCc1csc(Nc2ccc(Cl)cc2)n1	103299394	OSONOUMNHXHNHL-UHFFFAOYSA-N	238.743	4.103	0	1	BIAF	
C[C@H]1Cc2nc3cccc4c3c(c2[C@H](C)C1)CC4	587216091	ZCRGBJFIOJWWTB-GHMZBOCLSA-N	237.346	4.019	0	1	BIAF	
CC(C)=CCC=C(C)c1cc(O)c(C)cc1O	2356450061	HJXOFPBIYIVRSC-UHFFFAOYSA-N	232.323	4.166	0	1	BIAF	
COC(=O)/C(C)=C\CCC1=CC[C@H](C(C)C)C=C1	238779089	CBNQQLLPVQBVAM-IIEJUSTOSA-N	248.366	4.044	0	1	BIAF	
CCC/C(=C\COC(C)=O)CC/C=C(\C)CC	34592047	ISHQRKMKELCTNC-MLRAWEAHSA-N	238.371	4.413	0	1	BIAF	
COc1ccc2[nH]cc(-c3ccccc3C)c2c1	45299126	LKIMMXJGFTZPDW-UHFFFAOYSA-N	237.302	4.152	0	1	BIAF	
C/C1=C\CC[C@H](C)CCc2c(C)coc2C1	238763808	ZTKVJHVJKDVVES-DREKTBMASA-N	218.340	4.439	0	1	BIAF	
CC1(C)CCC[C@@]2(C)CC[C@](C)(O)CC=C12	5762251	BXGVVQADPFXGHD-LSDHHAIUSA-N	222.372	4.064	0	1	BIAF	biogenic,in-vitro
CC1=CCC2=C1[C@@H]1[C@H](CC[C@H]2C)C1(C)C	100779073	YBLUUFTVJWBMRJ-LQJRIPTKSA-N	202.341	4.335	0	1	BIAF	endogenous,in-man
CC1=CC[C@H](C(C)C)[C@@H]2C[C@@H](C)C=C[C@H]12	2356662425	PYCWBHCVLPCBTJ-MYPMTAMASA-N	204.357	4.437	0	1	BIAF	
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@H]2O1	15153195	SUZWJCBHQIOYCF-LJISPDSOSA-N	220.356	4.103	0	1	BIAF	biogenic
CCCCCC=CCC=CCCCOC(C)=O	2356543323	LELQZCNRZHLYFG-UHFFFAOYSA-N	238.371	4.413	0	1	BIAF	
CCCCC[C@H]1CC(=O)c2cc(C)cc(C)c2O1	95553472	XNWNNJJODJLOIU-ZDUSSCGKSA-N	246.350	4.218	0	1	BIAF	
CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	100085156	KWFJIXPIFLVMPM-KHMAMNHCSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)c1cc(Cc2c[nH]cn2)c(C(C)C)s1	13862257	XJQPUVAQAYCYQT-UHFFFAOYSA-N	248.395	4.309	0	1	BIAF	
CC1=CC[C@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@H]13)C2(C)C	85739451	DJAYTQZJAJXFDU-VJTDZRGJSA-N	204.357	4.271	0	1	BIAF	in-man
CCc1c(C)n(C(C)C)c2ccc(N(C)C)cc12	29487599	BNEBFGRSHOKMAB-UHFFFAOYSA-N	244.382	4.159	0	1	BIAF	
CCC[C@H](C)[C@@H]1OC(=O)[C@H](CC(C)C)C[C@@H]1C	2356801459	QQLNQYVTZYNPEM-FQUUOJAGSA-N	240.387	4.037	0	1	BIAF	
Cc1cc2c(cc1F)[C@H]([C@@H](C)C(C)(C)C)NCC2	962094838	SZHLOPFIUMSBAM-ABAIWWIYSA-N	249.373	4.003	0	1	BIAF	
CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@H]2C=C1	2356449500	PAYPBTPGBHRBLY-BARDWOONSA-N	204.357	4.437	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@H]1[C@]2(C)CC[C@@H]3C(C)C	100200022	VLXDPFLIRFYIME-CAEXGNQWSA-N	204.357	4.271	0	1	BIAF	in-vitro
CCC/C=C/c1cc2c3c(cccc3n1)CC2	587214346	SGHLMNHWCVLUJL-QPJJXVBHSA-N	223.319	4.147	0	1	BIAF	
CC[C@@H]1C[C@@H]2C[C@@]2(C)[C@@]1(C)CCC=C(C)CO	2356528462	ZORWFQRPLWATCP-LVQVYYBASA-N	236.399	4.168	0	1	BIAF	
CC(=O)O[C@H](C)CCC[C@@H](C)c1ccc(C)cc1	2356876043	ZHIGICKDMCKMQA-ZIAGYGMSSA-N	248.366	4.220	0	1	BIAF	
C1=C(c2nc3ccccc3n3cccc23)CCCC1	28641855	VDRDKRWVVYFWJE-UHFFFAOYSA-N	248.329	4.445	0	1	BIAF	
Cc1nc2c(C(C)C)cccc2c(C)c1C	207316474	IECWBAZGQUYFIN-UHFFFAOYSA-N	213.324	4.283	0	1	BIAF	
CCCCC[C@@H](O)CCCC[C@H](O)CCCC	2356731082	YTEQBJYHCSIEJE-HUUCEWRRSA-N	244.419	4.039	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/C/C(CO)=C/CC1	14441749	BNIJVJLOOJVDGU-ZMYZPJLPSA-N	220.356	4.008	0	1	BIAF	
Cc1ccc2cc(-c3ccccc3C)nc(N)c2c1	64548546	OWUNYNLKBWKRHU-UHFFFAOYSA-N	248.329	4.101	0	1	BIAF	
c1cc2c3c(cc(-c4ccsc4)nc3c1)CC2	587360862	QJYSYBAKHRLURK-UHFFFAOYSA-N	237.327	4.062	0	1	BIAF	
C/C=C/C[C@H](O)c1cc2occ(C)c2cc1C	14694150	HDTWJKXKJRROSS-NNTXTVRGSA-N	230.307	4.049	0	1	BIAF	
C[C@@H]1CC=C2[C@H]1C[C@@H]1CC[C@@]2(C)C1(C)C	100780744	CGKPYZICXYDFLF-OXJKWZBOSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CC(C)c1cc(-c2ccccc2)c2cn[nH]c2c1	653850818	KEKIZDKQHXXAEP-UHFFFAOYSA-N	236.318	4.353	0	1	BIAF	
CC(=CCO)CC[C@]1(C)C(C)=CCC[C@@H]1C	2356323218	AGSSBQWESDSART-LSDHHAIUSA-N	222.372	4.088	0	1	BIAF	
CC1=CC[C@@H]2[C@@H](C1)[C@H](C(C)C)[C@@H]1C[C@@]12C	238771668	PFXFABJPDNHACA-NIFZNCRKSA-N	204.357	4.271	0	1	BIAF	
CC(=CCO)CC[C@@]1(C)C(C)=CCC[C@H]1C	2356323212	AGSSBQWESDSART-CABCVRRESA-N	222.372	4.088	0	1	BIAF	
C=C(c1ccccc1)c1cc(CC)ccc1O	28760903	SHJGLZYWSOCZGF-UHFFFAOYSA-N	224.303	4.016	0	1	BIAF	
O=C(CC1CC1)c1coc2ccc(Cl)cc12	587276180	MOTZSQVVEJVZEM-UHFFFAOYSA-N	234.682	4.069	0	1	BIAF	
C/C1=C/CC/C(C)=C/C[C@@H](C(C)(C)O)CC1	238774422	SDMLCXJKAYFHQM-OMCWFWFASA-N	222.372	4.230	0	1	BIAF	
CCCCCC[C@@H](CC)C(=O)CC(=O)CCC	15204807	ZDIRYKYTPBOIJD-CYBMUJFWSA-N	240.387	4.311	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]1C[C@H](C(C)C)[C@H]1C[C@@]21C	2356771141	QTZAETFGONVPST-RYPNDVFKSA-N	204.357	4.271	0	1	BIAF	
C[C]1C=C(C)C=CN1Cc1cccc(Cl)c1	2356814446	SOSOZUIPJLUBTA-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
C[C]1c2ccccc2C=C(Cc2ccccc2)N1C	2356858119	PFDGHCHMXIOURY-UHFFFAOYSA-N	248.349	4.116	0	1	BIAF	
CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)CC[C@@]12O3	5431438	WABYSPBNXHXFIQ-CBBWQLFWSA-N	222.372	4.160	0	1	BIAF	endogenous,in-man
CC(C)=CCC[C@@H](C)CCCC(C)=CCO	2356636833	XOTVPLZGIIGSKR-CQSZACIVSA-N	224.388	4.478	0	1	BIAF	
Cc1ccc2c(c1)OC(C)(C)CCC[C@H]2C	15153309	QULTWZAMEKZDET-GFCCVEGCSA-N	218.340	4.440	0	1	BIAF	biogenic
CC1=C[C@H]2C(C)(C)CCC[C@@]2(C)C(=O)CC1	13311172	XZULADJUPYURTL-SWLSCSKDSA-N	220.356	4.128	0	1	BIAF	biogenic
CC1=CC[C@@H]2[C@H]1[C@H]1[C@H](C(C)C)CC[C@@]21C	100879866	FAIMMSRDTUMTQR-ZQNQSHIBSA-N	204.357	4.271	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]1C[C@H](C(C)C)[C@@H]1C[C@]12C	2356771142	QTZAETFGONVPST-ZSAUSMIDSA-N	204.357	4.271	0	1	BIAF	
c1ccc2c(c1)CCCc1c-2[nH]c2ccccc12	13532082	JJUGCMUBOQQQNE-UHFFFAOYSA-N	233.314	4.324	0	1	BIAF	
CC1=CCC[C@H](C)CCc2c(C)coc2C1	2356559190	ZTKVJHVJKDVVES-NSHDSACASA-N	218.340	4.439	0	1	BIAF	
CC(=O)CCC(C)=CCC[C@@H]1CC1(C)C	2356657108	VFIBOGPONYOIEX-CYBMUJFWSA-N	208.345	4.128	0	1	BIAF	
c1cc2c3c(c(CC4CCCC4)cnc3c1)CC2	587214270	QNIFOSUONKLLDA-UHFFFAOYSA-N	237.346	4.066	0	1	BIAF	
CCCC/C=C/c1nc2cccc(C)c2[nH]1	587964864	DKTVHYZGNFQYKB-UXBLZVDNSA-N	214.312	4.075	0	1	BIAF	
CC1=CCC[C@]2(C)CC[C@@H]3[C@@H]([C@H]12)C3(C)C	2356507085	OULROVQTHHSDPX-UKTARXLSSA-N	204.357	4.415	0	1	BIAF	
c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587214146	PIMCILJAZIXRCQ-UHFFFAOYSA-N	231.298	4.000	0	1	BIAF	
CC(C)(C)[C@H]1Cc2nc3cccc4c3c(c21)CC4	587214483	AWKVVQLTCJBGBY-LBPRGKRZSA-N	237.346	4.019	0	1	BIAF	
C[C@H]1CC[C@H]2[C@H](C)CC[C@@H]3[C@H]([C@H]12)C3(C)C	2356575614	UIDUJXXQMGYOIN-GSZZWUTPSA-N	206.373	4.351	0	1	BIAF	
CC1=CC(C)(C)Cc2c1nc1cccc3c1c2CC3	587214577	CAAQXAPTBKMASQ-UHFFFAOYSA-N	249.357	4.319	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]1C[C@H](C(C)C)[C@@H]1C[C@@]12C	2356771140	QTZAETFGONVPST-ARILJUKYSA-N	204.357	4.271	0	1	BIAF	
Cc1cc(C)cc(/C=C/c2ccccc2)c1	49563537	QYMXXJHRSKCEHY-CMDGGOBGSA-N	208.304	4.474	0	1	BIAF	
CC1=CCC2=C1[C@@H]1[C@@H](CC[C@@H]2C)C1(C)C	100779071	YBLUUFTVJWBMRJ-BHYNMZESSA-N	202.341	4.335	0	1	BIAF	endogenous,in-man
C1CCC([C@H](C[C@@H]2CCCCN2)C2CC2)CC1	1772582489	PMTLFQLSDIJZBR-HOTGVXAUSA-N	235.415	4.125	0	1	BIAF	
CC1=CCC[C@H](C)C=CC(C)(C)[C@H](O)CC1	2356540072	LDRHZUHCJRKJBQ-UONOGXRCSA-N	222.372	4.086	0	1	BIAF	
CCCC/C=C\C=C\CCCCOC(C)=O	33839902	LILNZTGQAGPWKK-NMMTYZSQSA-N	224.344	4.022	0	1	BIAF	
CC(=O)[C@@H]1CC=C([C@H]2CC=C(C)C2(C)C)CC1	64624701	JASOUWGPTSAWIG-UKRRQHHQSA-N	232.367	4.294	0	1	BIAF	in-vitro
CC=CCCc1c(C)cc2c(C)coc2c1O	2356665228	YUHGYYHCMKCXAZ-UHFFFAOYSA-N	230.307	4.264	0	1	BIAF	
CC[C@@]1(C)C=Cc2nc3cccc4c3c(c2C1)CC4	587214942	GHMFLSUWKNXFOR-SFHVURJKSA-N	249.357	4.319	0	1	BIAF	
CC1=C(C)[C@]2(C)CCc3ccoc3[C@@H](C1)C2	138996894	JUGJEHWLDDISRZ-DZGCQCFKSA-N	216.324	4.446	0	1	BIAF	
CC1=C(/C=C/C(C)=C\C=C\CN)C(C)(C)CC=C1	1857598501	OALKRYGBFWCZIM-DGMOQWLZSA-N	243.394	4.306	0	1	BIAF	
CC1(C)[C@@H]2CC[C@]1(C)CN(CCC1CCCC1)C2	100822434	YMPBLRYDNWOVHM-NVXWUHKLSA-N	249.442	4.325	0	1	BIAF	
CC(C)=CCO[C@H]1C=C(C)CC[C@H]1C(C)C	2356331434	YAQKDQSHCCLFBV-GJZGRUSLSA-N	222.372	4.350	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]23C=C[C@H](C)[C@H]2[C@@H]13	2356439083	DFBLVEBCAFIEDH-GXYBRJDSSA-N	204.357	4.127	0	1	BIAF	
CC1=C(CC[C@H](C=O)C(C)C)CCC[C@H]1C	14772482	MRKIRDULLMOOLF-IUODEOHRSA-N	222.372	4.374	0	1	BIAF	biogenic
CC1=CC[C@@H]2[C@@H]3[C@H]1CC[C@@]3(C)CC2(C)C	2356760012	SXDGNLAJFYRAOG-XFMPKHEZSA-N	204.357	4.415	0	1	BIAF	
CCC1=CN(Cc2ccc(Cl)cc2)[CH]C=C1	2356812360	GTGFWRXHRAJQTF-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
CN1[C@H]2CC[C@@H]1C=C(c1cccc3ccccc13)C2	40380260	HYJFJJLDSPHUBO-CVEARBPZSA-N	249.357	4.090	0	1	BIAF	
[C-]#[N+]c1cccc(/C=C/c2ccccc2)c1	116713666	LIXDGTVILLKNES-ZHACJKMWSA-N	205.260	4.408	0	1	BIAF	
CCC/C=C/C(=O)OCC/C=C\CCCCC	169622401	ZBOHTTYDVIINPB-AZQRDTPRSA-N	238.371	4.413	0	1	BIAF	
Clc1cc(Br)c2cccccc1-2	584616238	GLSQXFAJIDCYTE-UHFFFAOYSA-N	241.515	4.207	0	1	BIAF	
C1=C(c2cccc3ccccc23)CCN(C2CC2)C1	13605857	CUJCOCXYGQUTBV-UHFFFAOYSA-N	249.357	4.091	0	1	BIAF	
CC1=CC[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@]2(C)[C@H]13	100899692	VLXDPFLIRFYIME-FQKPHLNHSA-N	204.357	4.271	0	1	BIAF	in-vitro
CO[C@]1(C)CC[C@@]23[C@@H]([C@@H](C(C)C)CC[C@H]2C)[C@H]31	2356454383	KGDMYCGPRNMUSW-XMEMRUQMSA-N	236.399	4.120	0	1	BIAF	
CC(C)=CCC/C(C)=C/c1nc2cccnc2[nH]1	587969162	VOZBBWMPKDYIDZ-ZRDIBKRKSA-N	241.338	4.108	0	1	BIAF	
CC[C@H]1C[C@H](C[C@@H](C)CCCC(C)C)OC1=O	15213112	ULLOYADYWAAQIV-IHRRRGAJSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
C/C(=C\CO)CC/C=C(\C)CCCC(C)C	33842439	MLNZDKSOEQLQOL-YFVJMOTDSA-N	224.388	4.478	0	1	BIAF	
CC1=CC[C@H]2C[C@H]3[C@@H](C)CC[C@@]13C2(C)C	136786518	KVQOADNSNSUAJT-GZCFXPHUSA-N	204.357	4.415	0	1	BIAF	biogenic
CC[C@@]12CC[C@@H](C1)c1c2nc2cccc3c2c1CC3	587215325	LQPDYHIFIYTIEN-KPZWWZAWSA-N	249.357	4.262	0	1	BIAF	
CCCC=C(c1ccccc1)c1cccnc1	1857742474	SPNHQIZNFRHUOM-UHFFFAOYSA-N	223.319	4.313	0	1	BIAF	
c1ccc2c3c(ccc2c1)CCC[C@H]3c1c[nH]cn1	13757210	CLHMVDANOJMUOG-HNNXBMFYSA-N	248.329	4.031	0	1	BIAF	
CC[C@@H](C)C(=O)c1coc2ccc(Cl)cc12	587276442	PKLUFLNRZXDBRR-MRVPVSSYSA-N	236.698	4.315	0	1	BIAF	
C[C@@H]1CC[C@H]2CCC3=C(C(=O)O)CC[C@]31C2(C)C	2356544211	HZJCTVZGABWKAW-OHUAYANFSA-N	248.366	4.014	0	1	BIAF	
Cc1ccccc1-c1cc2c3c(cccc3n1)CC2	587214551	UNPMUAUEGFHJTA-UHFFFAOYSA-N	245.325	4.309	0	1	BIAF	
O=C(c1coc2ccc(Cl)cc12)C1CCC1	587277785	BRYRKDLRHYPMEI-UHFFFAOYSA-N	234.682	4.069	0	1	BIAF	
CCCO[P@]1(=O)C=C(C)C(Cl)=C(C)C1	1630767	IYSRVZSJQJHCMQ-CQSZACIVSA-N	234.663	4.121	0	1	BIAF	
CC1=CCC2=C1[C@@H]1[C@@H](CC[C@H]2C)C1(C)C	100779069	YBLUUFTVJWBMRJ-IUPBHXKESA-N	202.341	4.335	0	1	BIAF	endogenous,in-man
CCCC[C@@H]1CCC[C@]2(CCC[C@H](C)O2)O1	13380551	SBSKAATZEJLZLE-MJBXVCDLSA-N	226.360	4.031	0	1	BIAF	biogenic
CC(C)/C=C\c1cc2c3c(cccc3n1)CC2	587214055	NREXEXDNFKXUDK-TWGQIWQCSA-N	223.319	4.003	0	1	BIAF	
Cc1ccc([C@]2(C)CCCC(C)(C)O2)cc1	33830401	NKSUFXDOOSPKIX-HNNXBMFYSA-N	218.340	4.189	0	1	BIAF	biogenic,in-vitro
CC1=C[C@@H]2C[C@H](C)[C@]1(C)CCc1ccoc12	102165327	ONWLIEGVFPRFSF-NJZAAPMLSA-N	216.324	4.302	0	1	BIAF	
CC(=O)[C@H]1CC[C@@H](C)[C@@H]1c1occc1C(C)C	15222352	DVIZGXBTTFXQQC-HONMWMINSA-N	234.339	4.122	0	1	BIAF	
Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12	28645411	MIPMYILNWMGUSB-UKRRQHHQSA-N	249.785	4.072	0	1	BIAF	
c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586881329	TVNZVBJHZZUAPP-UHFFFAOYSA-N	248.329	4.497	0	1	BIAF	
C=Cc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1	586882254	YAIYCHWDQDCRJC-UHFFFAOYSA-N	238.265	4.012	0	1	BIAF	
CC(C)c1ccc2c(c1)CCCC2(C)C	86030719	FDUPERODPBGYFM-UHFFFAOYSA-N	202.341	4.424	0	1	BIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(N(C)C)c2c1	587642101	JITSQCTVMBFRRD-JTQLQIEISA-N	230.355	4.056	0	1	BIAF	
CC[C@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(C)C	2356661027	QUQIBYMETMROHZ-DZGCQCFKSA-N	234.339	4.015	0	1	BIAF	
CC(=O)O[C@@H](C)CCC[C@H](C)c1ccc(C)cc1	2356876040	ZHIGICKDMCKMQA-KBPBESRZSA-N	248.366	4.220	0	1	BIAF	
CC1(C)[C@@H]2CC[C@]1(C)CN(C1CCCCC1)C2	100824236	GUXJMJUVMZUTSI-CZUORRHYSA-N	235.415	4.077	0	1	BIAF	
Cc1ccc(-c2coc3ccc(O)cc23)cc1C	146011781	QARIUJXYAJYVRG-UHFFFAOYSA-N	238.286	4.422	0	1	BIAF	
CCCCCC=CC=Cc1cccc(O)c1C=O	2356328390	UMWFWWKJDGOHHN-UHFFFAOYSA-N	244.334	4.354	0	1	BIAF	
Cc1coc2c1C[C@]1(C)[C@H](C)CCC[C@@H]1C2	33831283	LCYZOSVRKHROOX-LALPHHSUSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
CC1=CC[C@H]2[C@H]([C@H]3C(C)=COC=C13)C2(C)C	85775326	QBJIOYPULQIUMZ-MELADBBJSA-N	216.324	4.043	0	1	BIAF	
CC1(C)C2=C(CCO)CCC(C)(C)[C@]23CC[C@H]1C3	59778654	NFXJQOBAEPGJFX-GUYCJALGSA-N	248.410	4.312	0	1	BIAF	in-vitro
CCC/C=C(\c1ccccc1)c1cccnc1	103180815	SPNHQIZNFRHUOM-LFIBNONCSA-N	223.319	4.313	0	1	BIAF	
CCn1c(-c2ccccc2)nc2cc(C)ccc21	168789753	LAPXJMHYUYXOQN-UHFFFAOYSA-N	236.318	4.032	0	1	BIAF	
CC1=CC/C(=C(/C)CC[C@@H](O)C(C)C)CC1	13377378	XOEKQGYKSZKEDE-SZGUKTLCSA-N	222.372	4.230	0	1	BIAF	
C/C(=C\CCc1ccoc1)CC(=O)CC(C)C	205509560	ILWBIDIEAHLKTC-WLRTZDKTSA-N	234.339	4.164	0	1	BIAF	
Fc1ccc(CN2[CH]C=Cc3ccccc32)cc1	2356858085	JULZLXCPRCJZHS-UHFFFAOYSA-N	238.285	4.021	0	1	BIAF	
CC1=C[C@H]2CC(C)(C)C[C@]23[C@H](C)CC[C@H]13	62237737	YGIVIHRLDOVJLL-COMQUAJESA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)/C=C/c1cc2c3c(cccc3n1)CC2	587214051	NREXEXDNFKXUDK-RMKNXTFCSA-N	223.319	4.003	0	1	BIAF	
CCCSP(=O)(OCC)SCCC	2019782	VJYFKVYYMZPMAB-UHFFFAOYSA-N	242.346	4.417	0	1	BIAF	
C/C(=C1/CCc2cc(F)ccc21)c1cccnc1	13610887	ODPLNTNLMCPYEL-RVDMUPIBSA-N	239.293	4.098	0	1	BIAF	
Cc1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1	73140784	BUNPUXYDPSCLHQ-UHFFFAOYSA-N	234.302	4.052	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2c(C)ccc(C)c2[nH]1	586889814	MVSPKOWZVNBEGW-XHDPSFHLSA-N	228.339	4.083	0	1	BIAF	
C[C@@H](CC(C)(C)C)Oc1cccc2cccnc12	28389186	KEDALJISEBJSHI-LBPRGKRZSA-N	243.350	4.438	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/[C@@H](O)/C(C)=C/CC1	34321427	NLCQRJBYGGWZRQ-DVHQDHICSA-N	220.356	4.006	0	1	BIAF	in-vitro
S=c1oc(-c2ccco2)cc2ccccc12	98085552	KTJIZGLRMAMAJK-UHFFFAOYSA-N	228.272	4.422	0	1	BIAF	
CCC[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)OC=O	238759723	ZHNKUABLESCWOF-ZQDZILKHSA-N	242.403	4.427	0	1	BIAF	
CC=C(C)CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	2356440523	FTAWJNHMGAAZDD-PEGGXJLSSA-N	204.357	4.415	0	1	BIAF	
CC[C@H](c1c[nH]cn1)c1cccc2ccccc12	13757200	LDZDVSZUAUUBGV-ZDUSSCGKSA-N	236.318	4.105	0	1	BIAF	in-vivo
Cc1ccc(C2=CC[C@H](C)C2(C)C)cc1	59930671	UCBWZSGQDPGUAW-LBPRGKRZSA-N	200.325	4.444	0	1	BIAF	
CC1=CC[C@@H](C(C)(C)OC(=O)C(C)(C)C)CC1	1857748630	DKJCIGQIZVGGEU-GFCCVEGCSA-N	238.371	4.101	0	1	BIAF	
CC1(C)CCC[C@]2(C)c3ccccc3C(=O)C[C@@H]12	1866454	HQVONXGPYDPEBH-DOTOQJQBSA-N	242.362	4.357	0	1	BIAF	
Cc1coc(C(=O)[C@H](C)CC=Cc2ccoc2)c1	2356571293	NRWXWRZNEGCBQV-GFCCVEGCSA-N	244.290	4.103	0	1	BIAF	
CC(C)[C@@H]1O[C@@]2(C)CC[C@H]3[C@@H](C)CC[C@@]13C2	2356619779	SWPWNLQMJDQTRD-YTFOTSKYSA-N	222.372	4.016	0	1	BIAF	
CC1=C[C@H]2C[C@@H](C)[C@]1(C)CCc1ccoc12	1616743	ONWLIEGVFPRFSF-OSAQELSMSA-N	216.324	4.302	0	1	BIAF	
CC1(C)O[C@]2(C)CCC[C@@]3(C)CCC[C@@H]1[C@@H]32	14584365	PZKNYJWHOZUWDF-AYRXBEOTSA-N	222.372	4.160	0	1	BIAF	biogenic
COc1cccc(-c2ccc3ccc(C)nc3c2)c1	28823050	JQAHRDJGLFSZFY-UHFFFAOYSA-N	249.313	4.219	0	1	BIAF	in-vivo
CCCCC[C@H]1SC(=O)c2ccccc21	95553157	MMEQIZBXYWKPCU-GFCCVEGCSA-N	220.337	4.195	0	1	BIAF	
COc1ccc(/C=C/c2cccc(C)c2)cc1	40568034	NNMOKTAHHMPZFP-VOTSOKGWSA-N	224.303	4.174	0	1	BIAF	
c1ccc2c(c1)-c1cncn1[C@H]2C1CCCCC1	1857567345	ZXUNUYPKRQCENX-INIZCTEOSA-N	238.334	4.033	0	1	BIAF	
CCCCC[C@@H](O)CCCC[C@@H](O)CCCC	2356731083	YTEQBJYHCSIEJE-LSDHHAIUSA-N	244.419	4.039	0	1	BIAF	
CC(C)=CCc1ccc(O)c(CC=C(C)C)c1	13378300	HNWKIEJMMGOJSP-UHFFFAOYSA-N	230.351	4.410	0	1	BIAF	biogenic
Cc1coc2c1C[C@]1(C)[C@@H](C)CCC[C@H]1C2	85506308	LCYZOSVRKHROOX-SLEUVZQESA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
C[C@H]1CC[C@]2(C)[C@@]3(C)[C@H]4CC[C@@]2(C)[C@H]1[C@H]43	2356519115	NWDUCLMBPRZYPD-OGGPSHFDSA-N	204.357	4.105	0	1	BIAF	
CCCC[C@H](C)C[C@]1(CC)C=C(CC)C(=O)O1	2356808562	YYBMIOQEIYNNDP-SWLSCSKDSA-N	238.371	4.245	0	1	BIAF	
CC(C)(C)c1cc2nc3ccccc3nc2s1	34507406	AHCBJGYELJNPOC-UHFFFAOYSA-N	242.347	4.142	0	1	BIAF	
CC(C)[C@H]1CC[C@H](C)c2ccc(C=O)cc21	238733576	UCACDBOTALIOFA-WCQYABFASA-N	216.324	4.136	0	1	BIAF	
Fc1ccc(/C=C/c2ccccc2F)cc1F	1772631062	IUWPHOYGKOVYIH-FNORWQNLSA-N	234.220	4.274	0	1	BIAF	
Cc1coc(C[C@]2(C)CC[C@@H](c3ccoc3)O2)c1	13374017	LMSPQIDVRZANSJ-GJZGRUSLSA-N	246.306	4.034	0	1	BIAF	endogenous,in-man
C/C1=C\CC[C@H](C)/C=C/C(C)(C)[C@H](O)CC1	14441643	LDRHZUHCJRKJBQ-MFQBVUBTSA-N	222.372	4.086	0	1	BIAF	biogenic,in-vitro
C[C@@H]1CC=C[C@]2(C)c3occc3CC[C@]12C	34171093	WFQYXRVULQBSSH-KCPJHIHWSA-N	216.324	4.086	0	1	BIAF	
CC1=C[C@H]2C[C@H](C)[C@@]1(C)CCc1ccoc12	103013121	ONWLIEGVFPRFSF-WHOFXGATSA-N	216.324	4.302	0	1	BIAF	
CCCC/C=C\c1nc2cc(C)cc(C)c2[nH]1	587966813	XXODAHYLLKNWJO-FPLPWBNLSA-N	228.339	4.383	0	1	BIAF	
CC1=CC[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@H]13	967560	VLXDPFLIRFYIME-GZBLMMOJSA-N	204.357	4.271	0	1	BIAF	in-vitro
C=Cc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1	586881480	MMKAFTBDXRZBJN-UHFFFAOYSA-N	248.329	4.490	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@H]1[C@@]2(C)CC[C@@H]3C(C)C	102945418	VLXDPFLIRFYIME-QTVXIADOSA-N	204.357	4.271	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@H]1C[C@@H]1[C@H](C)CC[C@H]12	100196354	XAAMMPKFMNZIIC-COWZWYNKSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)(C)/C(O)=C\C(=N)/C=C/c1ccccc1	103351730	PLBMIKOKZIVIMR-NKEVBBODSA-N	229.323	4.208	0	1	BIAF	
C[C@H]1CC[C@@]2(C)CC3=C(C(=O)O)CC[C@]31C2(C)C	2356454039	WWZTYXORWVAPSU-CIISACIHSA-N	248.366	4.014	0	1	BIAF	
Cc1cc2c(cc1F)[C@@H]([C@H](C)C(C)(C)C)NCC2	962094844	SZHLOPFIUMSBAM-XHDPSFHLSA-N	249.373	4.003	0	1	BIAF	
CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@]2(C)[C@@H]13	100072567	VLXDPFLIRFYIME-YTFOTSKYSA-N	204.357	4.271	0	1	BIAF	in-vitro
Oc1ccc(NCc2ccccc2)c2ccccc12	45259568	GXGORQOUKCMHGK-UHFFFAOYSA-N	249.313	4.158	0	1	BIAF	in-vivo
c1sc2c(c1CN1CCCCCC1)CCCC2	6895099	NCWONFJCGQMBLS-UHFFFAOYSA-N	249.423	4.003	0	1	BIAF	
CC[C@@H]1C[C@@H](C[C@H](C)CCCC(C)C)OC1=O	238760920	ULLOYADYWAAQIV-MGPQQGTHSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
C=CC=CC=CCCCCCCCCO	2356608852	ISALVHMRHHEIHZ-UHFFFAOYSA-N	208.345	4.008	0	1	BIAF	
CC1=CCC[C@]2(C)Cc3occ(C)c3C[C@H]12	15221591	PPKYWUUCDHWAPN-UKRRQHHQSA-N	216.324	4.049	0	1	BIAF	biogenic
CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1	1492927	OSSOIKJYWQAIQR-VXGBXAGGSA-N	216.324	4.086	0	1	BIAF	biogenic
CC=CCCCCCCCCCOC(C)=O	2356552213	JARZGLPTLYDJAG-UHFFFAOYSA-N	226.360	4.246	0	1	BIAF	
Cc1cc(F)c2[nH]c([C@@H]3CC=CC[C@H]3C)nc2c1	587966870	HPWDPXNRUAPKNS-GHMZBOCLSA-N	244.313	4.080	0	1	BIAF	
Fc1ccccc1Oc1ccnc2ccsc12	96937297	YNHZOIIOOPRCTF-UHFFFAOYSA-N	245.278	4.228	0	1	BIAF	
C/C1=C/CC(C)(C)/C=C\[C@@H](O)/C(C)=C\CC1	138279735	NLCQRJBYGGWZRQ-UFELYWQPSA-N	220.356	4.006	0	1	BIAF	
CCCc1c(C(F)(F)F)[nH]c2cc(F)ccc12	587634030	UAKJINPAODHIIK-UHFFFAOYSA-N	245.219	4.278	0	1	BIAF	
S=c1ssc2c1CCCCCC2	33975579	KAQBHCWMTKLONY-UHFFFAOYSA-N	216.396	4.198	0	1	BIAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C	5651052	FGHREPYEIHRUKM-SYQHCUMBSA-N	240.387	4.037	0	1	BIAF	in-vitro
CC(C)=CCC[C@@H](C)c1cc(O)c(C)cc1O	6069828	JDVXIPAYEGESKD-LLVKDONJSA-N	234.339	4.256	0	1	BIAF	biogenic
O=C1CCC/C=C/CCCCCCCCO1	14510449	USYAGNRXEGBFEX-GQCTYLIASA-N	224.344	4.000	0	1	BIAF	
CCc1c(C(C)C)nc2cccc3c2c1CC3	587213170	GSBPTDXWBQPHFL-UHFFFAOYSA-N	225.335	4.019	0	1	BIAF	
C[C@@H]1CC[C@@]2(C)[C@@]3(C)C[C@@H]4[C@@H](C[C@H]13)[C@]42C	100781035	XPWRIXBORAHMCD-WLUGHSLGSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
CCCc1cc(C)c2cccc(CCC)c2n1	3641040	QGIWNSCILIDFLS-UHFFFAOYSA-N	227.351	4.448	0	1	BIAF	
C[C@H]1CC(C)(C)[C@@H]2C[C@@]3(C)CC[C@@H]2[C@]1(C)O3	238732926	IQWAWENFFQLNLN-CWFCOSEVSA-N	222.372	4.016	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@@H]3[C@@H](OC3(C)C)[C@@H]12	15159966	CBZJHBRKOJFYDB-FTQJZPFOSA-N	222.372	4.016	0	1	BIAF	biogenic
C(=C/c1ccc2ccccc2c1)\c1cccnc1	72107204	LYKXVZAJSYRSOA-BQYQJAHWSA-N	231.298	4.405	0	1	BIAF	
CCc1ccc2nc([C@@H]3C[C@]3(C)CC)[nH]c2c1	586889540	LYTDNQQCKQPJNS-NHYWBVRUSA-N	228.339	4.029	0	1	BIAF	
C[C@@H]1Cc2c(nc3cccc4c3c2CC4)[C@H](C)C1	587214529	UFPDLQZWXSTXRK-WDEREUQCSA-N	237.346	4.019	0	1	BIAF	
CCCCCC[C@H](C)CCC[C@@H](C)C(=O)O	33820173	NLVPGERPIDEVFU-QWHCGFSZSA-N	228.376	4.484	0	1	BIAF	
CC1=CC[C@H]2[C@@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C	85739447	DJAYTQZJAJXFDU-RGDJUOJXSA-N	204.357	4.271	0	1	BIAF	in-man
COc1ccc(-c2coc3ccccc23)cc1	196284957	FDPIQFFPBKCXEW-UHFFFAOYSA-N	224.259	4.108	0	1	BIAF	
CC(=O)[C@@H]1[C@H](C(C)C)CC[C@]2(C)CCC[C@@H]12	257545327	SSCVGFQOFLDIGI-XQLPTFJDSA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
CCCC/C=C/C=C/CCCCOC(C)=O	33842174	LILNZTGQAGPWKK-BLHCBFLLSA-N	224.344	4.022	0	1	BIAF	
CC(=O)C[C@@H](C)c1ccc2cc(C)ccc2c1	169333151	BEPLFCMQABWDKA-GFCCVEGCSA-N	226.319	4.231	0	1	BIAF	
CC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2	238760780	HKGPUAIGANQFFK-UHFFFAOYSA-N	238.286	4.357	0	1	BIAF	
CC(C)=CCC/C(C)=C\c1nc2cccnc2[nH]1	587969161	VOZBBWMPKDYIDZ-BENRWUELSA-N	241.338	4.108	0	1	BIAF	
C1CC[C@H](C[C@@H](C2CCCC2)C2CCC2)NC1	1772588108	QRXKEUKZNTXUSK-CVEARBPZSA-N	235.415	4.125	0	1	BIAF	
Cc1ccc([C@@H](C)CC=CC(C)C)c(O)c1	2356486193	IPNSRKDNQVFFHJ-ZDUSSCGKSA-N	218.340	4.406	0	1	BIAF	
CC(C)=CC=C[C@@]1(C)C=Cc2cc(O)ccc2O1	2356616084	RQEGIKHRXWWLPX-INIZCTEOSA-N	242.318	4.079	0	1	BIAF	
CC(C)=CCN1CCC[C@H]2C[C@H]1c1ccccc12	253693681	ZJYDZVFRQQXIHX-YOEHRIQHSA-N	241.378	4.277	0	1	BIAF	
CCCCCC=CCC=CCC=CCO	2356381603	SDHMNCFOUZBWRO-UHFFFAOYSA-N	208.345	4.008	0	1	BIAF	
Cc1coc2c1C[C@]1(C)C(=C2)CCC[C@@H]1C	15220009	NLXAFQOLHMNHDG-NHYWBVRUSA-N	216.324	4.354	0	1	BIAF	biogenic
CC1=CCC[C@@](C)(c2ccc(C)cc2)C1	85921428	CBJIDTHIVFGKJN-OAHLLOKOSA-N	200.325	4.383	0	1	BIAF	biogenic,in-vitro
OC1=C2Cc3c(ccc4ccccc34)N=C2CCC1	104108521	IOXFDMRSARFLJL-UHFFFAOYSA-N	249.313	4.464	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(SC)cc2[nH]1	586887214	FNXTYIABUXKEKG-YGRLFVJLSA-N	246.379	4.188	0	1	BIAF	
CNc1ccc(C=C2C=Cc3ccccc32)cc1	1857622663	NGLDRQSSOKKORP-UHFFFAOYSA-N	233.314	4.296	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C	102945316	HICYDYJTCDBHMZ-CXTNEJHOSA-N	204.357	4.415	0	1	BIAF	
C[C@H]1CC[C@](C)([C@@H](C)F)O[C@H]1C/C=C/Cl	238744780	MWZMYOKZAZMTRP-DATRIHPVSA-N	234.742	4.061	0	1	BIAF	
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@@H]2O1	238774783	SUZWJCBHQIOYCF-XGUBFFRZSA-N	220.356	4.103	0	1	BIAF	
CCCC(C)=CCCC(=CCO)CCC	2356658352	OVDHJTXSPHPEHT-UHFFFAOYSA-N	210.361	4.232	0	1	BIAF	
CCCC[C@@H]1CCC[C@]2(CCC[C@@H](C)O2)O1	14917073	SBSKAATZEJLZLE-MCIONIFRSA-N	226.360	4.031	0	1	BIAF	biogenic
CC1=C2Cc3c(C)coc3C[C@@H](C)[C@H]2CC1	15160983	YFUTVTALSIWFGG-ZYHUDNBSSA-N	216.324	4.049	0	1	BIAF	biogenic
Cc1ccc2c(c1)N[C@H](C)c1ccccc1O2	3177959	VHYFVQFTEKAQKD-LLVKDONJSA-N	225.291	4.274	0	1	BIAF	
Fc1ccc(/C=C/c2ccc(F)c(F)c2)cc1	103293598	IAHGCUNHGNQUCG-OWOJBTEDSA-N	234.220	4.274	0	1	BIAF	
C[C@@H]1CC[C@H]2C[C@@]3(OC2(C)C)[C@H](C)CC[C@H]13	231183724	GXMJXGUEPXEOGR-ZHZXCYKASA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
C/C1=C\CC[C@@](C)(O)/C=C/[C@@H](C(C)C)CC1	33838532	RHCTXHCNRLCYBN-HYKMIYCYSA-N	222.372	4.086	0	1	BIAF	
Cc1c2c(c(C)c3c1[nH]c1ccccc13)CNC=C2	140735794	JCXYITMQEPTESW-UHFFFAOYSA-N	248.329	4.012	0	1	BIAF	
CCCCCC(=O)OCC[C@H](CCC)SC	14589067	YCHLQQVZMIQEAC-LBPRGKRZSA-N	246.416	4.032	0	1	BIAF	endogenous,in-man
CC[C@]1(C)C=Cc2nc3cccc4c3c(c2C1)CC4	587214941	GHMFLSUWKNXFOR-GOSISDBHSA-N	249.357	4.319	0	1	BIAF	
CC[C@H](C)c1cccc([C@@H](C)C2CC2)c1O	1772648859	WDUFRPFWUQIKSY-QWRGUYRKSA-N	218.340	4.419	0	1	BIAF	
C[C@H]1C=CCCC=CC=CCC=CCCC(=O)O1	2356537948	MAFNFUUZLCIVCY-HNNXBMFYSA-N	246.350	4.107	0	1	BIAF	
CC(C)/C=C(\c1ccccc1)c1cccnc1	103180747	CVLVXUVBFOUCLA-LFIBNONCSA-N	223.319	4.169	0	1	BIAF	
C[C]1C=CN(Cc2cc(C)cc(C)c2)C=C1C	2356874788	KIWVVBYXESNPAW-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
Cc1cc(C)c(Nc2cccc(O)c2)c(C)c1	653836244	SHLAKQCBWVWGQF-UHFFFAOYSA-N	227.307	4.061	0	1	BIAF	
Clc1ccc2c(c1)NCCc1ccccc1O2	26390003	SIMRPHQVKDJKFK-UHFFFAOYSA-N	245.709	4.100	0	1	BIAF	
Cc1ccc(/C=C/c2ccc(F)cc2)cc1	103292222	RJTGXTZXSYLWEY-VOTSOKGWSA-N	212.267	4.305	0	1	BIAF	
C[C@H]1CCc2c(nc3cccc4c3c2CC4)[C@@H]1C	587213459	ILROBESDTQSVGK-WDEREUQCSA-N	237.346	4.019	0	1	BIAF	
CCC[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C	13742498	ZWPCJQABQGIZIQ-MWDXBVQZSA-N	243.394	4.053	0	1	BIAF	
Cc1c(-c2ccccc2)nc2cccc3c2c1CC3	587214148	PJGYNKMBMITWFK-UHFFFAOYSA-N	245.325	4.309	0	1	BIAF	
c1cc2c3c(c4c(nc3c1)[C@@H](C1CC1)CCC4)CC2	587215258	KJFXKQCKWZTFOP-CYBMUJFWSA-N	249.357	4.163	0	1	BIAF	
CCCCCC=CCCC=CC(=O)OCC	2356285609	AASSLPGKTZCKLS-UHFFFAOYSA-N	224.344	4.022	0	1	BIAF	
Cc1coc(C(=O)[C@@H](C)C/C=C/c2ccoc2)c1	225630258	NRWXWRZNEGCBQV-PYEVWLCESA-N	244.290	4.103	0	1	BIAF	
CO[C@@H]1OC2=C([C@@H]1C)[C@]1(C)C(=CCC[C@@H]1C)CC2	2356587717	VEYZYUXZUIEZDK-QMMBQJITSA-N	248.366	4.036	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@H]1CC[C@]3(C)CC2(C)C	2356760011	SXDGNLAJFYRAOG-SFDCQRBFSA-N	204.357	4.415	0	1	BIAF	
CCCCC[C@@H](O)CC[C@H](C)CCC	14591147	OQNUQRJLHHBVTR-CHWSQXEVSA-N	200.366	4.144	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]23CC[C@H](C)[C@H]2[C@@H]13	2356710688	OLQIEHMOJCVFRY-GXYBRJDSSA-N	206.373	4.351	0	1	BIAF	
CS[C@H]1C=C(C(C)C)CC[C@]1(C)SC	5715493	HDMDTBNXVLZBIK-RYUDHWBXSA-N	230.442	4.216	0	1	BIAF	
CC(=O)C/C(C)=C/[C@@H](C)/C=C/c1ccccc1	64373332	YJDWKXOTCMKVRE-NDBRTZQOSA-N	228.335	4.261	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@@]3(OC2(C)C)[C@@H](C)CC[C@@H]13	100780090	GXMJXGUEPXEOGR-DKBOKBLXSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CCc1ccc(-c2ccc(C)s2)s1	147591884	OZFVDUPHTZCXET-UHFFFAOYSA-N	208.351	4.347	0	1	BIAF	
CC1(C)CCC[C@@]2(C)c3cocc3CC[C@H]12	5762262	MPZXOTRFHATPCS-HIFRSBDPSA-N	218.340	4.310	0	1	BIAF	biogenic
CC(C)(C)Oc1ccc2c(c1)[nH]c1ccccc12	53276656	VSDPUTYQQKWFAG-UHFFFAOYSA-N	239.318	4.498	0	1	BIAF	in-vivo
C[C@H]1CCCC2=CC[C@@H]3[C@@H](C3(C)C)[C@]21C	100778617	FOBXOZMHEKILEY-QJZXMWHDSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CCC[C@H](C)CC[C@H](O)CC[C@@H](C)CC	15119747	YUCABFMYNWXOSM-MELADBBJSA-N	214.393	4.390	0	1	BIAF	
c1ccc2c(c1)CC[C@@H]1[C@@H](c3ccsc3)[C@H]21	36311046	LFQRCKYTAFAFTL-RBSFLKMASA-N	226.344	4.192	0	1	BIAF	
CC/C=C\C/C=C\CCC/C=C/CCO	38283791	QAGVTQQEVQBNDR-VRKJLTSTSA-N	208.345	4.008	0	1	BIAF	
CO[C@@H]1c2c(C)coc2CC2=CCC[C@@H](C)[C@]21C	2356294781	DOURUFKUCXNUFX-HFBAOOFYSA-N	246.350	4.194	0	1	BIAF	
C=C/C(C)=C\C=C\[C@H](C)CC(=O)CC(C)C	15214179	AWGDIGKABLURJO-VXYOINCYSA-N	220.356	4.316	0	1	BIAF	
COc1cccc(Nc2c(C)cc(C)cc2C)c1	196555157	VFCZKTCPEPGZED-UHFFFAOYSA-N	241.334	4.364	0	1	BIAF	
CC1=CC[C@](C)(c2ccc(C)cc2)[C@@H]1C	2356850100	POCZMKQJVPQLGZ-HIFRSBDPSA-N	200.325	4.239	0	1	BIAF	
CC(C)=CC=CC(C)=CCOC(=O)CC(C)C	2356391456	RDYBOEUVNHYNOV-UHFFFAOYSA-N	236.355	4.044	0	1	BIAF	
C1CC[C@@H]2[C@@H](C1)C[C@]13CC[C@H](CC[C@@H]21)C3	64624223	BRIUXPNFDNMNPK-SBJFKYEJSA-N	204.357	4.393	0	1	BIAF	in-vitro
CCCCC=CCCCCOC(=O)CC(C)C	2356639995	LATMVBFTWADBDD-UHFFFAOYSA-N	240.387	4.492	0	1	BIAF	
CC(C)[C@@]1(Cl)CCC[C@@](C)(Cl)C1	2356441446	SCHICFGKWQFPOF-NXEZZACHSA-N	209.160	4.192	0	1	BIAF	
C=C/C(C)=C\C=C\[C@@](C)(O)CCC=C(C)C	34743446	VJBVZYOKPWWGLN-QMNYXVAKSA-N	220.356	4.172	0	1	BIAF	
COc1ccc(/C=C/c2ccc(F)c(F)c2)cc1	1772597819	QRVJAEPZJDRFRN-NSCUHMNNSA-N	246.256	4.144	0	1	BIAF	
CC(C)Cn1c(-c2ccccc2)cc2c1CCC2	1772629447	OKNIDWUCWSEJTQ-UHFFFAOYSA-N	239.362	4.300	0	1	BIAF	
CCCCn1cncc1-c1ccccc1Cl	1911579233	PHCQQZCCIXBMMI-UHFFFAOYSA-N	234.730	4.004	0	1	BIAF	
CC1(C)CCC[C@]2(C)c3ccc(O)cc3CC[C@H]12	5963597	OFNCLOVZELBDAP-NVXWUHKLSA-N	244.378	4.422	0	1	BIAF	biogenic
Clc1ccc2c(c1)C=C[C@H](c1ccccc1)O2	68247249	OMJHIRITWANJDV-CQSZACIVSA-N	242.705	4.487	0	1	BIAF	
CCO[C@H]1CC[C@](C)(c2ccc(C)cc2)C1(C)C	2356639114	FKQTYPVJNQCQCR-DOTOQJQBSA-N	246.394	4.478	0	1	BIAF	
C[C@H]1C[C@@H](C)[C@]23C=CC(C)(C)[C@]12CCC3	2356671123	OMYGMBHZOZFBFI-DHMWGJHJSA-N	204.357	4.415	0	1	BIAF	
CC[C@H](C)c1ncc(-c2c[nH]c3ccccc23)o1	2356725434	FJKUSVYSJINSGB-JTQLQIEISA-N	240.306	4.336	0	1	BIAF	
CC(C)(O)c1ccc(-c2ccccc2Cl)cc1	5357782	VILCOLBQTAITPH-UHFFFAOYSA-N	246.737	4.234	0	1	BIAF	investigational
CC[C@H](C)CCCCCCC1=C[C@H](C)OC1=O	14592387	GGPPVFPMDTYVJM-STQMWFEESA-N	238.371	4.245	0	1	BIAF	biogenic
CC(C)=CCC[C@H]1C=C(C)[C@H](O)CC1(C)C	2356515728	XJGGQZRGBNCENL-UONOGXRCSA-N	222.372	4.086	0	1	BIAF	
CC1=CC[C@H](C(C)(C)O)CC(C)=CCCC1	2356710769	STWQQTUXRXIZCD-AWEZNQCLSA-N	222.372	4.230	0	1	BIAF	
O=C(O)CCCCCCCC[C@@H]1C=CCC1	13429780	DTHSUAKYTFUSQU-CYBMUJFWSA-N	224.344	4.158	0	1	BIAF	biogenic
C[C@H]1CCCCCCCCCCC(=O)OC1	14593789	NFNWPPOMMYDNFQ-ZDUSSCGKSA-N	226.360	4.080	0	1	BIAF	endogenous,in-man
CC1=C[C@@H]2C(C)(C)[C@H]3CC[C@@H](C)[C@@]23CC1	85614781	BWAXOYJGXIEEOE-RGCMKSIDSA-N	204.357	4.415	0	1	BIAF	
CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(O)cc1)(C3)C2	100944158	GWLXAUXBXRXKAV-SCQRFTTHSA-N	242.362	4.250	0	1	BIAF	
c1ccc(-c2cc[nH]c3c4ccccc4nc2-3)cc1	100999042	TWLOUIBZYLDLKV-UHFFFAOYSA-N	244.297	4.335	0	1	BIAF	
CCCCc1c(CC)nc2cccc3c2c1CC3	587214773	YSKHVQNLNNPMHM-UHFFFAOYSA-N	239.362	4.238	0	1	BIAF	
Cc1coc2cc3c(c(C)c12)[C@@H](C)CCC3=O	13300506	VPKOSNJRJUMSBQ-QMMMGPOBSA-N	228.291	4.130	0	1	BIAF	biogenic
C=C/C=C\C=C\CCCCCCCCO	114638325	ISALVHMRHHEIHZ-DNVGVPOPSA-N	208.345	4.008	0	1	BIAF	
CC1(C)CC(=O)C[C@]2(C)[C@@H]3CCC=C[C@@H]3CC[C@H]12	2356805931	VLBMJAJQQGEDLZ-DNNBLBMLSA-N	246.394	4.374	0	1	BIAF	
CC(C)=CCC/C(C)=C\CC[C@H](C)CCO	1532633	OOOOFOPLSIWRAR-MZLJFPOFSA-N	224.388	4.478	0	1	BIAF	endogenous,in-man
COc1cc(-c2ccc(C)cc2)nc2ccccc12	64479819	FDGDFWQUKJXKHK-UHFFFAOYSA-N	249.313	4.219	0	1	BIAF	
CO[C@]1(C)CC[C@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]21	14918750	AIPMVTZEIYFMRP-FXUDXRNXSA-N	236.399	4.430	0	1	BIAF	biogenic
C[C@@H]1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C	2356575613	UIDUJXXQMGYOIN-FAYOZSNISA-N	206.373	4.351	0	1	BIAF	
CCO[C@H](C)C=CC1=C(C)CCCC1(C)C	2356392394	BLSRPKXPUSFJDP-CYBMUJFWSA-N	222.372	4.494	0	1	BIAF	
CC1=CCC(=C(C)C)C[C@@H](O)C(C)=CCC1	2356496961	URBDUDPFJJLTRI-OAHLLOKOSA-N	220.356	4.150	0	1	BIAF	
Cc1ccc([C@@]2(C)CCc3ccccc32)s1	2356527831	OHKNUXRJKGWLDH-HNNXBMFYSA-N	228.360	4.309	0	1	BIAF	
CC(C)=C[C@H]1CC[C@@](C)(O)CCC=C(C)C1	2356544827	FKVGWGFRHBPOHC-CABCVRRESA-N	222.372	4.230	0	1	BIAF	
C=CC(C)=CC=C[C@](C)(O)CCC=C(C)C	2356489375	VJBVZYOKPWWGLN-OAHLLOKOSA-N	220.356	4.172	0	1	BIAF	
c1cc2c3c(cc(C4CCCCC4)nc3c1)CC2	587214742	XUOABGRCGCICTN-UHFFFAOYSA-N	237.346	4.381	0	1	BIAF	
CC(C)[C@@]1(Cl)CCC[C@](C)(Cl)C1	2356441447	SCHICFGKWQFPOF-VHSXEESVSA-N	209.160	4.192	0	1	BIAF	
CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1	3210672	DOPQIXFYZWGPJF-UHFFFAOYSA-N	246.379	4.192	0	3	BIAF	
COc1cccc(/C=C/c2ccc(F)cc2)c1	1772629182	PFJBDLNWLFPQCD-AATRIKPKSA-N	228.266	4.005	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](C[C@@]21C)C(C)(C)O3	2356560933	KCGWGLXQHUVIOD-YCLREWFLSA-N	236.399	4.406	0	1	BIAF	
CC(=O)O[C@H](C)C=CC1=C(C)CCCC1(C)C	2356726492	WODKSVNXBYBTQC-GFCCVEGCSA-N	236.355	4.021	0	1	BIAF	
Nc1ccc2cccc3c2c1-c1ccccc1-3	2019797	JWVIPHYUPQJQSW-UHFFFAOYSA-N	217.271	4.069	0	1	BIAF	biogenic
CCCCCC=Cc1cc(=O)c2ccccc2[nH]1	15273386	ZDGOYQONSVAVOB-UHFFFAOYSA-N	241.334	4.122	0	1	BIAF	biogenic
CC1=C[C@H]2c3c(C)coc3C[C@H](C)[C@H]2CC1	231191485	YONZCIKAMCMODD-CYZMBNFOSA-N	216.324	4.220	0	1	BIAF	
Cc1ccc(-c2ccnc(-c3ccccn3)c2)cc1	34567703	KKQVJYVPXBBLQA-UHFFFAOYSA-N	246.313	4.119	0	1	BIAF	
CC(=O)[C@H]1CC=C([C@H]2CC=C(C)C2(C)C)CC1	64624698	JASOUWGPTSAWIG-DZGCQCFKSA-N	232.367	4.294	0	1	BIAF	in-vitro
CC1=C2[C@@H](CC1)[C@@H](C)CC[C@@H]1[C@H]2C1(C)C	85615452	SPCXZDDGSGTVAW-PQFRYHKHSA-N	204.357	4.415	0	1	BIAF	in-man
CCCCCC=CC=CCOC(=O)[C@H](C)CC	2356583318	QKTRLURBFHRDOI-CQSZACIVSA-N	238.371	4.268	0	1	BIAF	
C/C=C/C(=O)Nc1ccc(CCCCCC)cc1	14969034	NIGSEPKOJYBKJC-XBXARRHUSA-N	245.366	4.324	0	1	BIAF	
Cc1cccc(CC2=CC[C@H](C)CC2)c1	44182440	FEGWQWBMLDBFCU-LBPRGKRZSA-N	200.325	4.284	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@@H]3C[C@]12OC3(C)C	223786783	HVAVUZLEYSAYGE-GBOPCIDUSA-N	222.372	4.160	0	1	BIAF	
CCC[C@H](C)CCC[C@H](C)CCC(=O)OC	2356801191	QLXCWEGEEQYBBE-STQMWFEESA-N	228.376	4.182	0	1	BIAF	
C1CC[C@H]2[C@@H](C1)C[C@]13CC[C@H](CC[C@H]21)C3	64624221	BRIUXPNFDNMNPK-BTFPBAQTSA-N	204.357	4.393	0	1	BIAF	in-vitro
COc1cccc2c(-c3ccccc3)coc12	148293657	QFTGEJQVBJWOPO-UHFFFAOYSA-N	224.259	4.108	0	1	BIAF	
CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)O	15119731	JMQOJXLPKZQPAB-ZBTWPPOISA-N	224.344	4.180	0	1	BIAF	
CCc1ccc2[nH]c3c(F)cc(F)c(F)c3c2c1	653689015	KADAZPFUBXTBLW-UHFFFAOYSA-N	249.235	4.301	0	1	BIAF	
CC(=O)CCC(C)=CCC[C@H]1CC1(C)C	2356657109	VFIBOGPONYOIEX-ZDUSSCGKSA-N	208.345	4.128	0	1	BIAF	
CNC1(C)CCC(C(C)=CCC=C(C)C)CC1	2356846697	OPUOSDAWOCPMJK-UHFFFAOYSA-N	235.415	4.457	0	1	BIAF	
CCCCC/C=C\c1cc(=O)c2ccccc2[nH]1	85835618	ZDGOYQONSVAVOB-TWGQIWQCSA-N	241.334	4.122	0	1	BIAF	
C=CC(C)=CCC[C@@H](C)Cc1cc(C(=O)O)co1	2356505020	OBTTZAFAGQEVHZ-GFCCVEGCSA-N	248.322	4.069	0	1	BIAF	
C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC1	15255330	RHCTXHCNRLCYBN-ITLOLQEWSA-N	222.372	4.086	0	1	BIAF	
CCCC1(CCC)C2C[C@@H]3C[C@H](C2)CC1(N)C3	95563845	QJQBDLSWSLNJFZ-KKNUOHPOSA-N	235.415	4.110	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)C(=C2)CCC[C@H]1C	15220011	NLXAFQOLHMNHDG-IAQYHMDHSA-N	216.324	4.354	0	1	BIAF	biogenic
CC1(C)CCC[C@@]2(C)c3occc3CC[C@H]12	14636153	UWERXMNLYPEUNC-IUODEOHRSA-N	218.340	4.310	0	1	BIAF	biogenic
Cc1ccc([C@H](C)C/C=C/C(C)C)c(O)c1	238786200	IPNSRKDNQVFFHJ-URWSZGRFSA-N	218.340	4.406	0	1	BIAF	
CC1=C[C@H](CCCC(C)C)C(C)(C)C[C@@H]1O	2356795041	IFUDMQXRXBLRFZ-KBPBESRZSA-N	224.388	4.166	0	1	BIAF	
CC(C)=CC/C=C(\C)c1cc(O)c(C)cc1O	147048141	HJXOFPBIYIVRSC-YRNVUSSQSA-N	232.323	4.166	0	1	BIAF	
C(=C1CCC1)c1nc2cc3ccccc3cc2[nH]1	587965026	MKWUQUYEGZTIRO-UHFFFAOYSA-N	234.302	4.283	0	1	BIAF	
C[C@@H]1CC[C@@]23OC(C)(C)[C@@H](CC[C@H]2C)C[C@@H]13	2356387804	IFJIYCZAVLQVNL-DGMCESFYSA-N	222.372	4.016	0	1	BIAF	
CC(C)CCC[C@H](C)c1cc(O)ccc1O	2356696690	MCHUAQAUZOXEBE-NSHDSACASA-N	222.328	4.028	0	1	BIAF	
c1ccc2c(c1)sc[n+]2CCC1CCCCC1	1595233	JAJRMPJUWKWIBI-UHFFFAOYSA-N	246.399	4.159	0	1	BIAF	
CO[C@H]1[C@@H](C)CC/C=C(\C)CC[C@@H]2[C@H]1C2(C)C	32303220	XNEFKLWTAVKDKQ-CWYPELEZSA-N	236.399	4.430	0	1	BIAF	
CC1=CC[C@@]23[C@H]1C[C@@H](CC[C@H]2C)C3(C)C	238783341	YEBOXUNNOGASSF-CXTNEJHOSA-N	204.357	4.415	0	1	BIAF	
Fc1cccc(/C=C/c2ccc(F)c(F)c2)c1	1772636629	KTGKAJFZTBWEKI-SNAWJCMRSA-N	234.220	4.274	0	1	BIAF	
CCCCCC(=Cc1ccccc1)C(OC)OC	2356538059	QCHZKUPVENJLAW-UHFFFAOYSA-N	248.366	4.269	0	1	BIAF	
Cc1ccc(-c2noc(C)c2-c2ccccc2)o1	96909031	SXNVEZCCWFOWDA-UHFFFAOYSA-N	239.274	4.218	0	1	BIAF	
CCC(CC)c1cnc2cccc3c2c1CC3	587212744	DFNQEQRIDDCBNA-UHFFFAOYSA-N	225.335	4.237	0	1	BIAF	
CCOc1cccc2c1NC1(C=C2)CCCCC1	28007688	MZRHQAPBCZRGAS-UHFFFAOYSA-N	243.350	4.227	0	1	BIAF	
COc1ccccc1-c1ccc2ccc(C)nc2c1	28823062	JLXDREZJLZGNTK-UHFFFAOYSA-N	249.313	4.219	0	1	BIAF	in-vivo
C/C=C\CC/C=C\CCCCCCOC(C)=O	33953308	NHWLOHOBCVRYFC-KPDBFRNYSA-N	238.371	4.413	0	1	BIAF	
C/C1=C\Cc2ccc(cc2)NC/C(C)=C/CC1	95921064	QEYKICLOTYFCMW-AEJACTIZSA-N	227.351	4.327	0	1	BIAF	in-vitro
C[C@H]1CC=C2[C@@H]1C[C@@H]1CC[C@@]2(C)C1(C)C	100780742	CGKPYZICXYDFLF-UUIJZJDISA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CO[C@@H]1OC2=C([C@@H]1C)[C@@]1(C)C(=CCC[C@H]1C)CC2	2356587716	VEYZYUXZUIEZDK-OXUXUCFPSA-N	248.366	4.036	0	1	BIAF	
CCOc1ccc2cc(-c3cccnc3)ccc2c1	13674454	CQLHDOYGDGBDQA-UHFFFAOYSA-N	249.313	4.301	0	1	BIAF	in-vivo
CO[C@@H]1c2c(C)coc2C[C@H]2CCC[C@H](C)[C@@]12C	33833278	JRLLKNNCOWNIBL-UAXWRAGISA-N	248.366	4.274	0	1	BIAF	biogenic,in-vitro
CC1=C[C@@H]2CC(C)(C)[C@H]1/C=C/c1ccoc12	169299300	DLJMTCDCFXWRNP-DRHCNIFCSA-N	214.308	4.382	0	1	BIAF	
C[C@H](c1cccc([C@@H](C)C2CC2)c1O)C1CC1	1772575441	YQFWHDDAFGBFCC-QWRGUYRKSA-N	230.351	4.419	0	1	BIAF	
CC1=CCCC(CO)=CCC(C)(C)C=CC1	1857635761	LLNVHSDAWLZFEV-UHFFFAOYSA-N	220.356	4.008	0	1	BIAF	
CO[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@@]21C	2356294787	DOURUFKUCXNUFX-XZJROXQQSA-N	246.350	4.194	0	1	BIAF	
Cc1nc2ccc(/C=C/c3ccccc3)cn2c1C	29409014	HIZKZWMFGBGHFS-CMDGGOBGSA-N	248.329	4.122	0	1	BIAF	
CC(C)[C@@H]1O[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@]13C2	2356619778	SWPWNLQMJDQTRD-QTVXIADOSA-N	222.372	4.016	0	1	BIAF	
CCCCCC=CC=CCOC(=O)[C@@H](C)CC	2356583317	QKTRLURBFHRDOI-AWEZNQCLSA-N	238.371	4.268	0	1	BIAF	
CC(C)=CCC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2	14697003	VLUGOADEEDGFLB-ZNMIVQPWSA-N	220.356	4.247	0	1	BIAF	
Cn1c2ccccc2c2ccc(C(F)(F)F)cc21	53295380	XEEUWRNTJAAJOP-UHFFFAOYSA-N	249.235	4.350	0	1	BIAF	in-vivo
CCC(=O)[C@H]1CCC=C(CCC=C(C)C)C1	216576810	AEMZLTOZFJTJIQ-AWEZNQCLSA-N	220.356	4.438	0	1	BIAF	
CC1=CC[C@@H](C(C)C)[C@H](O)C=C(C)CCC1	2356328861	JZGKKDAVPHTIQS-LSDHHAIUSA-N	222.372	4.086	0	1	BIAF	
Oc1ccc2cc(-c3ccsc3)ccc2c1	29055938	QEPXZTJTCJXMCP-UHFFFAOYSA-N	226.300	4.274	0	1	BIAF	
C[C@H]1CCC[C@]2(C)CC[C@H]3C[C@@]12OC3(C)C	33949622	HVAVUZLEYSAYGE-DDHJSBNISA-N	222.372	4.160	0	1	BIAF	
Fc1ccccc1/C=C/c1ccccc1F	118382765	FJWCGBWDXHGHHL-MDZDMXLPSA-N	216.230	4.135	0	1	BIAF	
Fc1cccc(/C=C/c2ccccc2F)c1	114423227	PHHNYLVRIYAUBQ-CMDGGOBGSA-N	216.230	4.135	0	1	BIAF	
CCCC/C=C\c1nc2cc(F)c(F)cc2[nH]1	587966821	YAXJYTGRWOSTLG-WAYWQWQTSA-N	236.265	4.045	0	1	BIAF	
CCC1(c2cc(O)cc(O)c2)CCCCCCC1	2356340836	ZDVJOPJZZHMSFL-UHFFFAOYSA-N	248.366	4.490	0	1	BIAF	
CC(C)CC1=C[C@@H](C)C[C@H]1C(=O)c1ccoc1	14611750	GSSOFUKKBNSDGI-BXUZGUMPSA-N	232.323	4.091	0	1	BIAF	biogenic
C[C@H]1CC=C[C@@]2(C)c3occc3C=C[C@@]12C	238758356	ALOFZWHKHXAOLR-CQDKDKBSSA-N	214.308	4.166	0	1	BIAF	
CC(C)(C)c1cccc2nc(C3=CCCC3)[nH]c12	586884604	RHSWALOQHNSKGU-UHFFFAOYSA-N	240.350	4.428	0	1	BIAF	
CSc1c(C(F)(F)F)[nH]c2cc(F)ccc12	587633668	JEHIYQQSCUKIGD-UHFFFAOYSA-N	249.232	4.048	0	1	BIAF	
CC[C@@H]1C[C@H]2[C@@H](CCCC2(C)C)CS1	2356457100	CUXIHHPKWVNJEN-TUAOUCFPSA-N	212.402	4.344	0	1	BIAF	
CCCCN(CCCC)C1Cc2ccccc2C1	27865959	KPEQEOIOBDNTTE-UHFFFAOYSA-N	245.410	4.056	0	1	BIAF	
Cc1cccc(C2=Nc3ncccc3[C@@H](C)C2)c1	29466952	XAAIYYCKCNWQEK-LBPRGKRZSA-N	236.318	4.018	0	1	BIAF	
Fc1ccc(/C=C\c2cc(F)cc(F)c2)cc1	36159917	AISCLLWJTMIDPD-UPHRSURJSA-N	234.220	4.274	0	1	BIAF	
[C-]#[N+]c1ccccc1/C=C/c1cccc(OC)c1	473115002	QKEJKEBVMYVXPX-ZHACJKMWSA-N	235.286	4.416	0	1	BIAF	
CC1=C2[C@@H](CC1)[C@@H](C)CC[C@H]1[C@H]2C1(C)C	85615459	SPCXZDDGSGTVAW-QVSJOPQTSA-N	204.357	4.415	0	1	BIAF	in-man
C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@H]3C	2356489093	JJTQQGNEXQKQRF-OKWIKPQFSA-N	206.373	4.495	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C	15160907	QRVMFXFSGYDNJI-GEJOOGBSSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CCc1ccc(O)c(Sc2ccccc2)c1	28761251	JREMWNCJEPKZGJ-UHFFFAOYSA-N	230.332	4.106	0	1	BIAF	
CC(C)=CCC[C@@]1(C)O[C@]2(C)CC[C@H]1[C@H]2C	238789816	RUTFUDNLIVHTDN-LXTVHRRPSA-N	222.372	4.327	0	1	BIAF	
CC(C)=Cc1c(C)c(N)c(C)c2c1OC(C)(C)C2	13652074	JMTXTEPTMRXQTL-UHFFFAOYSA-N	245.366	4.022	0	1	BIAF	
CCCC/C=C\C=C/CCCCOC(C)=O	59725114	LILNZTGQAGPWKK-JPDBVBESSA-N	224.344	4.022	0	1	BIAF	
CCCC/C=C\c1nc2cccc(C)c2[nH]1	587964863	DKTVHYZGNFQYKB-POHAHGRESA-N	214.312	4.075	0	1	BIAF	
CCCC[P@@]1(=O)C=CC(Cl)=C(C)C1	5784642	HHGZNPKIYQLFMA-CYBMUJFWSA-N	218.664	4.190	0	1	BIAF	
CC(=O)[C@]12CCC[C@@]1(C)CC[C@H](C(C)C)C2	238731317	PUQRTRWMWYNMDM-SOUVJXGZSA-N	222.372	4.208	0	1	BIAF	
CC1=CC[C@@H]([C@](C)(N)CC=CC(C)C)CC1	2356606384	NOFYCTPOUUJBFL-HUUCEWRRSA-N	221.388	4.053	0	1	BIAF	
CC(C)=CCC/C(C)=C/C=C/C(=O)NCC(C)C	40395779	SGMSVLHOUINMKF-HTYBMYLDSA-N	249.398	4.008	0	1	BIAF	
Fc1ccc(-c2cncn2C2CCCCC2)cc1	1911582308	WKSNKZKKWUGUIR-UHFFFAOYSA-N	244.313	4.194	0	1	BIAF	
C/C1=C/C/C=C(\C)Cc2occ(C)c2CC1	238757406	LLMABWLTETUQQS-JTAXDKCCSA-N	216.324	4.359	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@]3(C)CC[C@H](C[C@]12C)C(C)(C)O3	238771082	KCGWGLXQHUVIOD-DFMBRWPFSA-N	236.399	4.406	0	1	BIAF	
CC1(C)CC=C[C@]2(C)c3occc3CC[C@H]12	238777005	OGUNAFGVZKVMOI-DOMZBBRYSA-N	216.324	4.086	0	1	BIAF	
c1ccc([C@@H]2[C@@H]3CCc4ccccc4[C@H]32)cc1	261144458	NPAIOWALHYRYQL-GVDBMIGSSA-N	220.315	4.130	0	1	BIAF	
CO[C@]1(C)CC[C@]23[C@H]([C@@H]21)[C@@H](C(C)C)CC[C@H]3C	2356454380	KGDMYCGPRNMUSW-AQGHMYMLSA-N	236.399	4.120	0	1	BIAF	
CC(=CCCc1ccoc1)Cc1cc(C)co1	2356751852	RLEJDNXLEULCOM-UHFFFAOYSA-N	230.307	4.303	0	1	BIAF	
CC1=CC[C@H](C2=CCC[C@H]([C@H](C)O)C2)C1(C)C	263614445	KKFBUXJYSHZSPC-KCQAQPDRSA-N	234.383	4.086	0	1	BIAF	in-vitro
COc1cccc2cc(-c3ccccc3)oc12	481179	AUJSDWKSNXVGQX-UHFFFAOYSA-N	224.259	4.108	0	3	BIAF	
Fc1ccc(C2=C(c3ccncc3)CCC2)cc1	40980434	ARGQQNXCNPXUIJ-UHFFFAOYSA-N	239.293	4.315	0	1	BIAF	
S=c1oc(-c2ccoc2)cc2ccccc12	98081846	RTEOBVFHSZHKJY-UHFFFAOYSA-N	228.272	4.422	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@H]1C[C@@H]1[C@@H](C)CC[C@@H]12	100196368	XAAMMPKFMNZIIC-XKNKYKOPSA-N	204.357	4.415	0	1	BIAF	in-vitro
C1CCC([C@@H](C[C@H]2CCCCN2)C2CC2)CC1	1772582490	PMTLFQLSDIJZBR-HZPDHXFCSA-N	235.415	4.125	0	1	BIAF	
CCCCn1c(-c2ccccc2)cc2c1CCC2	1772587755	UUWNMKQEPHCMQB-UHFFFAOYSA-N	239.362	4.444	0	1	BIAF	
CCCCC[C@H](O)CCCC[C@H](O)CCCC	85531022	YTEQBJYHCSIEJE-CABCVRRESA-N	244.419	4.039	0	1	BIAF	biogenic,in-vitro
CC1=CC=C([C@@H](C)CC/C=C(/C)CO)CC1	219214994	YQJDEISISMGJAB-UUSOHVMFSA-N	220.356	4.008	0	1	BIAF	
CCCCCCC12CCC(C(=O)O)(CC1)CC2	5711662	LIRTWQRBISDCLZ-UHFFFAOYSA-N	238.371	4.382	0	3	BIAF	
CC1=CC[C@@H]2[C@@H]([C@H]3C(C)=COC=C13)C2(C)C	14659112	QBJIOYPULQIUMZ-RDBSUJKOSA-N	216.324	4.043	0	1	BIAF	biogenic
CCCC[C@H](C)CCC[C@H](C)CCC(=O)O	33820179	JJPHRFRFAKPCKZ-STQMWFEESA-N	228.376	4.484	0	1	BIAF	
CC1=C[C@@H]2CC(C)(C)[C@H]1C=Cc1ccoc12	95601907	DLJMTCDCFXWRNP-OLZOCXBDSA-N	214.308	4.382	0	1	BIAF	
c1ccc(-c2nc3ccccc3n3cccc23)cc1	28641856	UJWKSYCYRZBZGI-UHFFFAOYSA-N	244.297	4.155	0	1	BIAF	
CC1=CC[C@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@@H]13)C2(C)C	85739442	DJAYTQZJAJXFDU-YHQUGGNUSA-N	204.357	4.271	0	1	BIAF	in-man
COC(=O)C=C(C)C=C[C@@H]1C(C)=CCCC1(C)C	2356547113	YTJKCTKVIWQSFA-CQSZACIVSA-N	248.366	4.044	0	1	BIAF	
CCCCCC[C@@H](C)CCC[C@@H](C)C(=O)O	33820172	NLVPGERPIDEVFU-CHWSQXEVSA-N	228.376	4.484	0	1	BIAF	
CC1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4[C@@H]([C@@H]31)[C@]42C	98045438	WCEIQUQVIOGRBF-PWCLGXPMSA-N	204.357	4.105	0	1	BIAF	
c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]1c1ccsc1	100766934	LFQRCKYTAFAFTL-KFWWJZLASA-N	226.344	4.192	0	1	BIAF	
COc1ccc2c(c1CC=C(C)C)C=C(C)OC2	1857580481	LNERBHHCYRSDHU-UHFFFAOYSA-N	244.334	4.095	0	1	BIAF	
Oc1cc(C=Cc2ccccc2)c2ccoc2c1	2356403337	GKQLNDWPJINYHA-UHFFFAOYSA-N	236.270	4.309	0	1	BIAF	
c1ccc2c(-c3cccc4cncn34)cccc2c1	3820520	HMNQDXFMYVAXKB-UHFFFAOYSA-N	244.297	4.155	0	1	BIAF	
Cc1c(C)c2c(c(C)c1N)[C@H](C(C)C)C(C)(C)O2	13652142	GIFBFZQNLPETAR-ZDUSSCGKSA-N	247.382	4.105	0	1	BIAF	
CC[C@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O	14764720	PXMIDIKFWCXFNC-UMSGYPCISA-N	228.376	4.196	0	1	BIAF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cccc1OC2(C)C	27768188	BASZVWQQTWCPJX-VXGBXAGGSA-N	244.334	4.003	0	1	BIAF	
CCCCC[N+]1=C(C)C(C)(C)c2ccccc21	80505426	XSENRPZTMOWDEE-UHFFFAOYSA-N	230.375	4.273	0	1	BIAF	
CC(C)[C@H]1CCc2c1nc1cccc3c1c2CC3	587214628	VMIKGHUSGBZNAJ-GFCCVEGCSA-N	237.346	4.019	0	1	BIAF	
COC(=O)C(C)=CCCC1=CC[C@H](C(C)C)C=C1	2356638414	CBNQQLLPVQBVAM-OAHLLOKOSA-N	248.366	4.044	0	1	BIAF	
C[C@H]1CCCCCCC[C@@H](O)c2cccc(n2)C1	5159273	FPDSMLMTMDHJQT-XJKSGUPXSA-N	247.382	4.038	0	1	BIAF	biogenic,in-vitro
Fc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587212128	DKUDVNCFKDOPFS-UHFFFAOYSA-N	249.288	4.140	0	1	BIAF	
CC(C)C=CCCCCC(=O)OCCC(C)C	2356329234	YWFMHFBFSKQAMK-UHFFFAOYSA-N	240.387	4.348	0	1	BIAF	
CC1(C)CO[C@H](c2ccccc2)c2ccccc21	971618	VNZQCGKBTRYOGI-MRXNPFEDSA-N	238.330	4.084	0	1	BIAF	
CC1(C)CCC[C@@]2(C)c3ccc(O)cc3CC[C@H]12	14660775	OFNCLOVZELBDAP-WBVHZDCISA-N	244.378	4.422	0	1	BIAF	biogenic
CC1(C)C2C[C@H]3C[C@H](C2)CC1(N1CCCCC1)C3	103029646	ORMSTPJKLLLGII-LXTOLFJKSA-N	247.426	4.077	0	1	BIAF	
C[C@@H]1CC=C2[C@@H]1C[C@H]1CC[C@@]2(C)C1(C)C	257394847	CGKPYZICXYDFLF-RTWAVKEYSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
Cc1cc(-c2cc3c4c(cccc4n2)CC3)oc1C	587215767	MQZGTRFCTJUESP-UHFFFAOYSA-N	249.313	4.210	0	1	BIAF	
O=Cc1ccc([C@@H]2CC=C[C@H]3CCCC[C@H]32)cc1	2356559399	AAKSZKGMJDMLKF-OIISXLGYSA-N	240.346	4.349	0	1	BIAF	
CC1=CC[C@H]2[C@@H]1C[C@H]1CC[C@]2(C)C1(C)C	95884208	MFZCTLBGRIJIGW-CXTNEJHOSA-N	204.357	4.415	0	1	BIAF	
O=C=CCCCCCCCCCCCCCO	238745043	VYRBJTJQGQIOQB-UHFFFAOYSA-N	240.387	4.048	0	1	BIAF	
CCc1ccc(O)c(Cc2ccc(Cl)cc2)c1	28761283	IVHVEFPZAKGVEE-UHFFFAOYSA-N	246.737	4.199	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@H]1C[C@H]1[C@@H]2CC[C@H]1C	100196361	XAAMMPKFMNZIIC-MYBUGEPTSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)=C1CC[C@@H]2CC(=O)C[C@H](C)[C@]2(C)C1	2356479398	OHQDWVUKAYOFSL-LNSITVRQSA-N	220.356	4.128	0	1	BIAF	
CC(=O)CCC1=C(C)CC[C@H](C)C1(C)C	14557307	JMPYPKOUSMTIGH-NSHDSACASA-N	208.345	4.128	0	1	BIAF	biogenic
C[C@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C	15160908	QRVMFXFSGYDNJI-DKBOKBLXSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
Cc1ccc2c(-c3cc4ccccc4[nH]3)n[nH]c2c1	34050407	FEVPOAFGBBMYOS-UHFFFAOYSA-N	247.301	4.020	0	1	BIAF	
C[C@@H]1COC2=C1[C@]1(C)C(=CCC[C@@H]1C)CC2	2356378002	SHDASWCVGGMYEP-ZETOZRRWSA-N	218.340	4.063	0	1	BIAF	
CC[C@@H](C)c1cccc([C@H](C)C2CC2)c1O	1772634768	WDUFRPFWUQIKSY-GHMZBOCLSA-N	218.340	4.419	0	1	BIAF	
CCOc1nc(-c2ccccc2)cc2ccccc12	95771661	VAULSGZHNVCTEL-UHFFFAOYSA-N	249.313	4.301	0	1	BIAF	
Nc1ccc(S[C@@H]2CCc3ccccc32)cc1	28478081	WWGLOFVWIRHNNH-OAHLLOKOSA-N	241.359	4.048	0	1	BIAF	in-vivo
CC(C)=CCc1cccc2[nH]cc(Cl)c12	2356335404	ZCKJOZDBANQRHK-UHFFFAOYSA-N	219.715	4.330	0	1	BIAF	
CC1=CC[C@H]([C@@H](C)CCNc2ccccn2)CC1	49088864	POTIBXZQLPIOEX-GJZGRUSLSA-N	244.382	4.266	0	1	BIAF	
CC1(C)[C@H]2CC[C@@]34CCC[C@]3(C)[C@@]4(C)[C@@H]21	238748345	PWSONAPVSFYDIK-ADNNSEGNSA-N	204.357	4.249	0	1	BIAF	
CCC[C@@H](C)CCC[C@@H](C)C[C@@H](C)C(=O)OC	141669238	AJUPMLAMFDCXCY-MGPQQGTHSA-N	242.403	4.428	0	1	BIAF	
Fc1ccccc1/C=C/c1c(F)cccc1F	1772616288	KVQMRXAKYBRTLB-CMDGGOBGSA-N	234.220	4.274	0	1	BIAF	
CCc1ccc2nc([C@@H]3C[C@@]3(C)CC)[nH]c2c1	586889542	LYTDNQQCKQPJNS-XHDPSFHLSA-N	228.339	4.029	0	1	BIAF	
CCCCCc1cc(C)c2ccccc2n1	5837669	IPTOYACYRPMHTI-UHFFFAOYSA-N	213.324	4.276	0	1	BIAF	
Fc1ccccc1Nc1ccnc2ccsc12	96937302	UWYGMGVOWZEQMD-UHFFFAOYSA-N	244.294	4.179	0	1	BIAF	
C[C@H]1Cc2c(nc3cccc4c3c2CC4)[C@H](C)C1	587214402	UFPDLQZWXSTXRK-GHMZBOCLSA-N	237.346	4.019	0	1	BIAF	
CCOc1ccc2c(c1)C=CC1(CCCCC1)N2	8700	MKWBZCHWGSOVOD-UHFFFAOYSA-N	243.350	4.227	0	1	BIAF	
CC1=C[C@H]2CC(C)(C)C[C@]23[C@H]1CC[C@H]3C	83922344	YGIVIHRLDOVJLL-UKTARXLSSA-N	204.357	4.415	0	1	BIAF	in-vitro
c1ccc([C@H]2[C@H]3c4ccccc4CC[C@@H]32)cc1	100766881	NPAIOWALHYRYQL-ZACQAIPSSA-N	220.315	4.130	0	1	BIAF	
C/C1=C\CC[C@](C)(O)/C=C/C(C)(C)CCC1	238764614	FZPDSGOTYHMYJT-WOZBDJMESA-N	222.372	4.230	0	1	BIAF	
CCc1nc2cccc3c2c(c1C(C)C)CC3	587214643	VPMZMPAMCRCELL-UHFFFAOYSA-N	225.335	4.019	0	1	BIAF	
CC(C)[C@@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(C[C@H]31)O2	2356639621	WNZXPDXXLQCXHX-SEBNEYGDSA-N	222.372	4.016	0	1	BIAF	
N=C(SCc1ccccc1)c1cccs1	1772627674	FMTIOHFIVWCNBB-UHFFFAOYSA-N	233.361	4.007	0	1	BIAF	
CC[C@H](C)CCCCCCCCCO	14591154	PVVKVEDVVCORDX-ZDUSSCGKSA-N	200.366	4.146	0	1	BIAF	biogenic
C/C=C\c1ccc(OCC=C(C)C)cc1	14680245	JGELFJUQMIUNOO-PLNGDYQASA-N	202.297	4.065	0	1	BIAF	endogenous,in-man
CCCCCc1c(C)nc2cccc3c2c1CC3	587214743	XWOHJOQTLNCMIJ-UHFFFAOYSA-N	239.362	4.375	0	1	BIAF	
CCO[C@@H](C)C=CC1=C(C)CCCC1(C)C	2356392395	BLSRPKXPUSFJDP-ZDUSSCGKSA-N	222.372	4.494	0	1	BIAF	
CO[C@@H]1[C@H](C)CCC=C(C)CC[C@H]2[C@@H]1C2(C)C	2356432313	XNEFKLWTAVKDKQ-CBBWQLFWSA-N	236.399	4.430	0	1	BIAF	
CC(=O)O[C@@H](C)CCC[C@@H](C)c1ccc(C)cc1	2356876041	ZHIGICKDMCKMQA-KGLIPLIRSA-N	248.366	4.220	0	1	BIAF	
C[C@@H]1CCCC2=CC[C@H]3[C@H](C3(C)C)[C@]21C	85738710	FOBXOZMHEKILEY-ZRQNBYAXSA-N	204.357	4.415	0	1	BIAF	in-man
CN1CC=C(c2cccc(-c3ccccc3)c2)CC1	13605844	WPDBNOOFHRJGKT-UHFFFAOYSA-N	249.357	4.073	0	1	BIAF	
Cc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1	587026475	UXKWMWZOIDIRGA-HWKANZROSA-N	240.331	4.103	0	1	BIAF	
Cc1cc(C)c(Nc2nc(C)c(C)s2)c(C)c1	95596857	FAVSSNSDMFVWEW-UHFFFAOYSA-N	246.379	4.429	0	1	BIAF	
CCCCc1cc2c3ccccc3nc-2c[nH]1	100660585	HXXGVDKGNHCARX-UHFFFAOYSA-N	224.307	4.010	0	1	BIAF	
CCCCCCc1ccc(-c2ncco2)cc1	226276822	MSHLRSIZLXIMNW-UHFFFAOYSA-N	229.323	4.464	0	1	BIAF	
c1cncc(-c2ccc3cccc4c3c2CC4)c1	14946815	CKORXOPHZBFEPV-UHFFFAOYSA-N	231.298	4.000	0	1	BIAF	in-vivo
Cc1c(-c2ccc(O)cc2)c2ccc3cccc1n32	26402808	USTALMYDYGSTPY-UHFFFAOYSA-N	247.297	4.211	0	1	BIAF	
Cc1cccc2c(/C=C/c3cccnc3)c[nH]c12	72105929	UGRPGLAYQOXNFO-BQYQJAHWSA-N	234.302	4.042	0	1	BIAF	
CCC[C@@H]1[C@H](c2ccccc2)C[C@H]2CC[C@H]1N2C	100812548	ZWPCJQABQGIZIQ-WCXIOVBPSA-N	243.394	4.053	0	1	BIAF	
C[C@@H]1C=CCC=CCC=CCC=CCCC(=O)O1	2356729705	DDYJELFWYWXJTE-OAHLLOKOSA-N	246.350	4.107	0	1	BIAF	
CCCCc1cc(OC)c2ccccc2c1OC	5831954	KSFSJCCHJUSHLH-UHFFFAOYSA-N	244.334	4.200	0	1	BIAF	
C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1	15255324	RHCTXHCNRLCYBN-IUIKDZDGSA-N	222.372	4.086	0	1	BIAF	biogenic,in-vitro
C/C1=C/CC(C)(C)/C=C/C[C@H](C)C(=O)CC1	33831644	XWFINABYEHNSEP-XOUDDJHBSA-N	220.356	4.294	0	1	BIAF	
C[C@H]1CC[C@H]2C[C@H]3[C@H](C)CC[C@@]13OC2(C)C	2356387805	IFJIYCZAVLQVNL-HYFYGGESSA-N	222.372	4.016	0	1	BIAF	
CC(C)=C/C=C/C(C)=C\COC(=O)CC(C)C	15120753	RDYBOEUVNHYNOV-SUGUTGAESA-N	236.355	4.044	0	1	BIAF	
CC=CC=C[C@@H]1CCCN1[C@@H](C)c1ccccc1	2356641517	SKEPMBHEDAMKTC-DOTOQJQBSA-N	241.378	4.344	0	1	BIAF	
CC1=CC[C@](C)(c2ccc(C)cc2)[C@H]1C	2356850102	POCZMKQJVPQLGZ-ZFWWWQNUSA-N	200.325	4.239	0	1	BIAF	
Oc1cc2ccccc2cc1Cc1ccccc1	27199350	VRGRWORBSZRBEB-UHFFFAOYSA-N	234.298	4.136	0	1	BIAF	
c1ccc([C@H]2Cc3ccccc3[C@@H]3CCCN32)cc1	29230756	HBSZJIABQURJJL-ZWKOTPCHSA-N	249.357	4.121	0	1	BIAF	
Clc1ccc2nc(-c3ccco3)ccc2c1	40845468	LEPIBYGYLNAIGD-UHFFFAOYSA-N	229.666	4.148	0	1	BIAF	
Cc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1F	587966300	CSAABGJQCOOTRQ-MWLCHTKSSA-N	244.313	4.080	0	1	BIAF	
CCCCOCC=C(C)CCC=C(C)C	2356676164	NHCQMVNKPJAQJZ-UHFFFAOYSA-N	210.361	4.496	0	1	BIAF	
CCC/C=C/COC(=O)/C=C/CCCCC	33840759	UKRCZEFGDLZNQH-TXSAMIJNSA-N	224.344	4.022	0	1	BIAF	
Clc1ccc2c(c1)C=C[C@@H](c1ccccc1)O2	68247248	OMJHIRITWANJDV-AWEZNQCLSA-N	242.705	4.487	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@H]13	100231926	VLXDPFLIRFYIME-KJWHEZOQSA-N	204.357	4.271	0	1	BIAF	in-vitro
CCC[C@H]1[C@H](c2ccccc2)C[C@H]2CC[C@H]1N2C	169324109	ZWPCJQABQGIZIQ-LTIDMASMSA-N	243.394	4.053	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586886553	CLYRDWFQIGJSJP-YMTOWFKASA-N	248.757	4.428	0	1	BIAF	
CC[C@H](C)Cc1nc2cccc3c2c(c1C)CC3	587214732	XJDUENNUOCEDFR-NSHDSACASA-N	239.362	4.230	0	1	BIAF	
Cc1cc2nc(C=C3CCC3)[nH]c2cc1Cl	587964636	FALVRZHMTBSVRN-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
CC1=CC[C@H](C(C)(C)N)CCC(C)=CCC1	253838980	FMELZXAKSAUHLF-CQSZACIVSA-N	221.388	4.197	0	1	BIAF	
Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1	1242146727	FMTYAMDLNOGCKG-UHFFFAOYSA-N	242.709	4.192	0	1	BIAF	
CC(C)=CCC[C@H](C)c1ccc(C)c(CO)c1O	200028243	YLIMGRWSXYNDBZ-LBPRGKRZSA-N	248.366	4.043	0	1	BIAF	
CCOC(=O)/C=C\CCCCCCCC(C)C	263614673	QSINKRGNOFTUDA-QBFSEMIESA-N	240.387	4.492	0	1	BIAF	in-vitro
CC[C@@H](C)c1nc(-c2ccc(F)cc2)cs1	587922261	MSNVAWLEZYHMJQ-SECBINFHSA-N	235.327	4.463	0	1	BIAF	
Cc1ccc(C[C@H](C)CCC(=O)c2ccoc2)o1	2356313041	RLLSRMQKVGEILV-LLVKDONJSA-N	246.306	4.023	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@H](C1)O[C@H]1CC[C@@]2(C)[C@H]1C	2356347563	IZGCNPIQWCRGSF-HCDMYHGNSA-N	222.372	4.016	0	1	BIAF	
CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C	27993720	ZDLDMEMVVICZSK-VDQVFBMKSA-N	249.398	4.152	0	1	BIAF	
CC1=CC[C@@H]2[C@@]3(C)C[C@@H]3[C@H]3C[C@@]12C3(C)C	2356495978	ACUZFFZHGMWLFN-MYYUVRNCSA-N	202.341	4.025	0	1	BIAF	
CC1=CC=C2C1=Cc1c(C)coc1C[C@H]2C	60247540	JTVSQQZICGWLDC-SNVBAGLBSA-N	212.292	4.050	0	1	BIAF	
CC[C@@H](c1c[nH]cn1)c1cccc2ccccc12	13757199	LDZDVSZUAUUBGV-CYBMUJFWSA-N	236.318	4.105	0	1	BIAF	in-vivo
C1CC[C@@H](C[C@H](C2CCCC2)C2CCC2)NC1	1772588111	QRXKEUKZNTXUSK-JKSUJKDBSA-N	235.415	4.125	0	1	BIAF	
CC(C)C=C(c1ccccc1)c1cccnc1	1857583108	CVLVXUVBFOUCLA-UHFFFAOYSA-N	223.319	4.169	0	1	BIAF	
CCC=Cc1ccccc1C=CCCCC(=O)O	2356715368	IBWVVIUOUKLFMN-UHFFFAOYSA-N	244.334	4.378	0	1	BIAF	
CC(=O)CCC=C(C)CC[C@H]1CC1(C)C	2356780610	FOLICLVKMKNVHR-ZDUSSCGKSA-N	208.345	4.128	0	1	BIAF	
CC(C)=CCC[C@]1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	14919442	UTVLNNVHVYZXEC-YUELXQCFSA-N	220.356	4.128	0	1	BIAF	
Fc1ccc2c(c1)-c1cc(n(C3CCCC3)n1)O2	587874563	FJGMDTSRINWDPQ-UHFFFAOYSA-N	244.269	3.910	0	1	BIAF	
CC1=NC(=Cc2[nH]c(C)c(C)c2C)C(C)=C1C	2356786386	APGBBTKLGOOHEX-UHFFFAOYSA-N	228.339	4.092	0	1	BIAF	
c1ccc([C@H]2CC[C@H](c3ccccc3)O2)cc1	32137778	ZKTQNVXLUVNDFA-HZPDHXFCSA-N	224.303	4.279	0	1	BIAF	
c1ccc(CN2Sc3ccccc3S2)cc1	27636296	JGXDQRKLHJURIO-UHFFFAOYSA-N	245.372	4.217	0	1	BIAF	
CN1Cc2ccccc2-c2ccc3ccccc3c21	1857647786	JBYOMDIDAUKPAE-UHFFFAOYSA-N	245.325	4.457	0	1	BIAF	
Cc1ncc2c(n1)CCCCCCCCCC2	169318549	FNFUVKSDLVSUEH-UHFFFAOYSA-N	232.371	4.004	0	1	BIAF	
CC1(C)CCC[C@@]2(C)O[C@H](c3ccoc3)C[C@H]12	238742249	STADREBSZNDZTL-GZBFAFLISA-N	234.339	4.326	0	1	BIAF	
CC1(C)C2C[C@@H]3C[C@@H](C2)CC1(N1CCCCC1)C3	103029638	ORMSTPJKLLLGII-JPQBHMHHSA-N	247.426	4.077	0	1	BIAF	
CC1=CC[C@@H]2[C@H](C1)[C@H](C(C)C)[C@H]1C[C@]12C	238731907	PFXFABJPDNHACA-QRTUWBSPSA-N	204.357	4.271	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(C)c(C)c2[nH]1	586892117	UEDWSOZAZZPSFH-IAQYHMDHSA-N	228.339	4.083	0	1	BIAF	
CC1=CC[C@@H]2[C@H](C1)[C@H](C(C)C)[C@@H]1C[C@]12C	2356491726	PFXFABJPDNHACA-AICCOOGYSA-N	204.357	4.271	0	1	BIAF	
Cc1coc2c3c(cc(C)c12)CC[C@H](C)C3	2356643798	GTIGBZSOQUYTIW-VIFPVBQESA-N	214.308	4.174	0	1	BIAF	
CC(=CC(=O)O)CC[C@H]1C(C)=CCCC1(C)C	2356857723	SLZXBNVBGHUASN-ZDUSSCGKSA-N	236.355	4.180	0	1	BIAF	
CC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@]2(C)C1	2037432	HDVXJTYHXDVWQO-CFVMTHIKSA-N	222.372	4.208	0	1	BIAF	in-man
C=Cc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1	586880401	FZNSDHSMBJQDOU-UHFFFAOYSA-N	248.329	4.490	0	1	BIAF	
C/C1=C/C[C@H](C(C)(C)N)CC/C(C)=C\CC1	15254045	FMELZXAKSAUHLF-IDYIYGFPSA-N	221.388	4.197	0	1	BIAF	
CCC[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccccc1)N2C	27556744	ZWPCJQABQGIZIQ-NCOADZHNSA-N	243.394	4.053	0	1	BIAF	
Oc1cc(/C=C/c2ccccc2)c2ccoc2c1	95553268	GKQLNDWPJINYHA-VOTSOKGWSA-N	236.270	4.309	0	1	BIAF	
CC(C)=C[C@@H]1C[C@H](C)[C@@]2(CC=C(C)CC2)O1	13377651	DEIBHEUILKXZOZ-ZNMIVQPWSA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
CCCN(CCC)[C@H]1CCc2ccccc2[C@H]1C	13740185	BSFUDLSQCLQWQE-PBHICJAKSA-N	245.410	4.227	0	1	BIAF	
O=Cc1c(-c2ccccc2)sc2ccccc12	28816727	XKMBVEDDGVSRIW-UHFFFAOYSA-N	238.311	4.381	0	1	BIAF	
C/C1=C/Cc2ccc(cc2)NC/C(C)=C/CC1	95921065	QEYKICLOTYFCMW-WIPMWYOCSA-N	227.351	4.327	0	1	BIAF	in-vitro
CCC/C=C/C=C/CCCCCCCOC=O	169622374	DQHAHFHJBOKJKJ-YTXTXJHMSA-N	238.371	4.413	0	1	BIAF	
CCCCC[C@@H]1CCO[C@@H](CCCCC)O1	15121889	JTGGXBHDIVDFHP-ZIAGYGMSSA-N	228.376	4.279	0	1	BIAF	endogenous,in-man
C[C@@H]1Cc2c(nc3cccc4c3c2CC4)[C@@H](C)C1	587214405	UFPDLQZWXSTXRK-QWRGUYRKSA-N	237.346	4.019	0	1	BIAF	
CC[C@H](C)c1c(C)nc2cccc3c2c1CC3	587214632	VMTIMZBUSJSLKG-JTQLQIEISA-N	225.335	4.155	0	1	BIAF	
COC(=O)C(C)=C1CCC2=CCC[C@H](C)[C@@]2(C)C1	2356627429	IQNNVJGAZGSJBO-MEDUHNTESA-N	248.366	4.022	0	1	BIAF	
c1ccc(-c2ccc(N3CCCCC3)cc2)cc1	38364201	INEPOSGVJJFFGU-UHFFFAOYSA-N	237.346	4.344	0	1	BIAF	
c1ccc([C@@H]2[C@H]3c4ccccc4CC[C@H]23)cc1	100766884	NPAIOWALHYRYQL-IKGGRYGDSA-N	220.315	4.130	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(C)c(C)cc2[nH]1	586892705	VOHRODBXTBXRMJ-XHDPSFHLSA-N	228.339	4.083	0	1	BIAF	
COc1cc([C@@]2(C)CCCC2(C)C)c(O)cc1C	85596626	ZFFDLIUJCPWTGQ-MRXNPFEDSA-N	248.366	4.177	0	1	BIAF	
C[C@H]1CC=C2[C@@H]1CC(C)(C)C[C@H]1C[C@@]21C	231211318	RXAARNYRZLZZNY-UUIJZJDISA-N	204.357	4.415	0	1	BIAF	
CO[C@@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]21	238750065	AIPMVTZEIYFMRP-JONQDZQNSA-N	236.399	4.430	0	1	BIAF	
Fc1ccc(Oc2ccnc3ccsc23)cc1	96937299	GKLPMUYLXARXRQ-UHFFFAOYSA-N	245.278	4.228	0	1	BIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(CN(C)C)c2c1	587643383	TZTPPNKAJHRBPC-LLVKDONJSA-N	244.382	4.051	0	1	BIAF	
CC[C@@H](C)CCCCC[C@@H](C)CCC(=O)O	15119738	PSGIGILMTSKVKI-CHWSQXEVSA-N	228.376	4.484	0	1	BIAF	biogenic
CC1=CC[C@@]23[C@@H](C)CC[C@@H]2C(C)(C)C[C@@H]13	85857041	LWRQYYJLZXHPGU-XPCVCDNBSA-N	204.357	4.415	0	1	BIAF	
c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1	100761494	LFLZVTISXBOMJH-UHFFFAOYSA-N	244.297	4.335	0	1	BIAF	
C[C@H]1CC[C@@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@H]13)[C@]42C	104371051	XPWRIXBORAHMCD-QMVGNSNGSA-N	204.357	4.105	0	1	BIAF	in-man
CC1=Cc2nc3cccc4c3c(c2[C@@H](C)C1)CC4	587215487	PCIBOQOEISXURZ-NSHDSACASA-N	235.330	4.244	0	1	BIAF	
C[C@@H]1CC=C[C@]2(C)c3occc3C=C[C@@]12C	2356774641	ALOFZWHKHXAOLR-BYCMXARLSA-N	214.308	4.166	0	1	BIAF	
O=C(O)CCCCCCCC[C@H]1C=CCC1	13429782	DTHSUAKYTFUSQU-ZDUSSCGKSA-N	224.344	4.158	0	1	BIAF	biogenic,in-vitro
CC1=C[C@H]2c3cc(O)ccc3OC(C)(C)[C@H]2CC1	14724897	OBJJEVJNCDBGOD-JSGCOSHPSA-N	244.334	4.003	0	1	BIAF	biogenic
CC1=C2CC[C@H](C)[C@H]2[C@H]2[C@H](CC1)C2(C)C	136897870	WGTRJVCFDUCKCM-SCUASFONSA-N	204.357	4.415	0	1	BIAF	
CC(=C[C@@H]1CC[C@H](C)[C@H]2C1=C(C)C[C@@H]2C)C(=O)O	2356358384	OUWXZGMEFZQYEK-TXFQPVFDSA-N	248.366	4.036	0	1	BIAF	
CC[C@@H](C)CCCCCCC1=C[C@H](C)OC1=O	14592386	GGPPVFPMDTYVJM-OLZOCXBDSA-N	238.371	4.245	0	1	BIAF	biogenic
C=CC(C)=CCC[C@H](C)Cc1cc(C(=O)O)co1	2356505021	OBTTZAFAGQEVHZ-LBPRGKRZSA-N	248.322	4.069	0	1	BIAF	
CCCCCC=CCC=CCCCC(=O)OC	2356705094	UZFMPMFXZHNDLT-UHFFFAOYSA-N	238.371	4.413	0	1	BIAF	
CC(=CC(=O)O)CC[C@@H]1C(C)=CCCC1(C)C	2356857722	SLZXBNVBGHUASN-CYBMUJFWSA-N	236.355	4.180	0	1	BIAF	
S=C1CCSc2c(ccc3ccccc23)N1	6576427	WSPRARVJWWTPTP-UHFFFAOYSA-N	245.372	4.075	0	1	BIAF	
CCC[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccccc1)N2C	169324107	ZWPCJQABQGIZIQ-QZWWFDLISA-N	243.394	4.053	0	1	BIAF	
[C-]#[N+]c1ccccc1/C=C/c1ccc(OC)cc1	473114991	QGMJTNJZCRDYKD-JXMROGBWSA-N	235.286	4.416	0	1	BIAF	
CC(C)=CCO[C@@H]1C=C(C)CC[C@@H]1C(C)C	238772986	YAQKDQSHCCLFBV-HUUCEWRRSA-N	222.372	4.350	0	1	BIAF	
COCC1=C[C@H]2[C@@H](CCC(C)=CCC1)C2(C)C	2356765202	ASZWJTACCJWRGP-CABCVRRESA-N	234.383	4.352	0	1	BIAF	
C=CC=Cc1ccccc1CCCCCC(=O)O	2356703147	OJBUDYRQERLYKP-UHFFFAOYSA-N	244.334	4.073	0	1	BIAF	
CC[C@@]1(C)CC[C@H](C(C)(C)O)C[C@H]1C(C)C	59587067	CLOKFLXPRYVDNX-YDHLFZDLSA-N	226.404	4.246	0	1	BIAF	biogenic,in-vitro
CC(/C=C/C1=CCCCC1)=C\C=C\C(C)=C\CN	1857596409	ZEEKMKPUEYHPGC-ZOKDAMQKSA-N	243.394	4.451	0	1	BIAF	
CC(C)=CCC[C@@]1(C)OC2CCC1CC2	2356471498	YHJTXVHKVCRWJV-JXQTWKCFSA-N	208.345	4.081	0	1	BIAF	
Cc1cc(C)cc(CN2[CH]C=Cc3ccccc32)c1	2356845736	MDFFJDIEONAHKG-UHFFFAOYSA-N	248.349	4.499	0	1	BIAF	
C/C1=C/CC(C)(C)/C=C\C[C@H](C)C(=O)CC1	14441666	XWFINABYEHNSEP-DOJVKQKUSA-N	220.356	4.294	0	1	BIAF	endogenous,in-man
CC[C@]1(C)[C@@H](CO)CC=C2[C@@H]1CCCC2(C)C	14764941	FJTAPRWKOZSAMT-IVMMDQJWSA-N	236.399	4.168	0	1	BIAF	biogenic
CC1(C)CC=C[C@@]2(C)C1=CCc1ccoc12	34116709	OIUWCZUADRQSQQ-HNNXBMFYSA-N	214.308	4.006	0	1	BIAF	
CC(C)c1cccc(C(C)C)c1Cc1ncc[nH]1	95559906	HGNWYBNUXYACPU-UHFFFAOYSA-N	242.366	4.247	0	1	BIAF	
Cc1ccccc1CC1=CC[C@@H](C)CC1	43335220	BEOHWBPWDWPPRS-GFCCVEGCSA-N	200.325	4.284	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@@H]1CC[C@@]3(C)CC2(C)C	44405695	SXDGNLAJFYRAOG-BHPKHCPMSA-N	204.357	4.415	0	1	BIAF	
Cc1c(C2CCCC2)nc2cccc3c2c1CC3	587212816	DPQJHHZNKBGIQY-UHFFFAOYSA-N	237.346	4.299	0	1	BIAF	
CC1=CC[C@@](C)(c2ccc(C)cc2)[C@H]1C	2356850099	POCZMKQJVPQLGZ-DZGCQCFKSA-N	200.325	4.239	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@H](C(C)C)CC[C@]2(C)[C@H]13	100204861	VLXDPFLIRFYIME-JARUQAPTSA-N	204.357	4.271	0	1	BIAF	in-vitro
CCC1=Nc2ccccc2N=C2CCCC(O)=C12	4083200	LVVLBIKELLNVEQ-UHFFFAOYSA-N	240.306	4.251	0	1	BIAF	
CC(C)=CCCC(=O)c1cc2cc(O)ccc2o1	14455227	LQWRIKCEOOIFSI-UHFFFAOYSA-N	244.290	4.068	0	1	BIAF	endogenous,in-man
Cc1cc(Cc2ccccc2)c(O)c2ccccc12	27196320	GHOKVAYXZVPXQT-UHFFFAOYSA-N	248.325	4.445	0	1	BIAF	
[C-]#[N+]c1ccc(/C=C/c2ccccc2)cc1	116713658	RPOSSZFFTFJCPL-BQYQJAHWSA-N	205.260	4.408	0	1	BIAF	
C[C@@H]1CC=C[C@]2(CC=C[C@H]3CCC[C@H]32)C1	2356393919	XOEYBYPTXWXMEE-TUVASFSCSA-N	202.341	4.335	0	1	BIAF	
CC1=CC[C@H]([C@H](C)CCNCc2ccco2)CC1	49783620	NZSSKHOCGBXKMF-CABCVRRESA-N	247.382	4.142	0	1	BIAF	
CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@@H]12)C3(C)C	2356507082	OULROVQTHHSDPX-RGCMKSIDSA-N	204.357	4.415	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(C)c(C)cc2[nH]1	586892704	VOHRODBXTBXRMJ-NHYWBVRUSA-N	228.339	4.083	0	1	BIAF	
CCCC/C=C\c1nc2ccc(C)cc2[nH]1	587965376	KXVAPGJCLKAWFJ-SREVYHEPSA-N	214.312	4.075	0	1	BIAF	
CC=CC[C@H](O)c1cc2occ(C)c2cc1C	2356552890	HDTWJKXKJRROSS-AWEZNQCLSA-N	230.307	4.049	0	1	BIAF	
C[C@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@]2(C)OC1(C)C	104383789	QRVMFXFSGYDNJI-AIUMHDJVSA-N	222.372	4.016	0	1	BIAF	in-man
c1ccc2c(c1)CC[C@@H]1[C@H]2[C@@H]1c1ccsc1	36311048	LFQRCKYTAFAFTL-ZNMIVQPWSA-N	226.344	4.192	0	1	BIAF	
CC(C)[C@@]1(C)CCCc2cc(F)ccc21	103192339	BVDAIPXHAUMHPY-CQSZACIVSA-N	206.304	4.076	0	1	BIAF	
Cc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1C	587966434	FXKFTDVTVHBQBU-ZWNOBZJWSA-N	240.350	4.249	0	1	BIAF	
CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C	85506289	IRAQOCYXUMOFCW-XPCVCDNBSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CCC(c1ccc(C)o1)c1ccc(C)o1	169349153	GIPARAZBUQKRMD-UHFFFAOYSA-N	204.269	4.031	0	1	BIAF	
CC1=CCC(C)(C)C=C[C@H](O)[C@H](C)CCC1	1857758451	YAADQSLRHDRMAP-KGLIPLIRSA-N	222.372	4.086	0	1	BIAF	
CC[C@@H](c1cc2ccccc2o1)C(C)(C)C(=O)O	1841736	DKKKSMSZSDVSSS-NSHDSACASA-N	246.306	4.037	0	1	BIAF	
CC1(C)[C@H]2Cc3c(nc4cccc5c4c3CC5)[C@@H]1C2	587215535	PZWCBIFPMUXYJS-FZMZJTMJSA-N	249.357	4.019	0	1	BIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(F)(F)F	587623951	CIVJZYHNTDECII-UHFFFAOYSA-N	247.647	4.457	0	1	BIAF	
CC1=CC[C@@H]2[C@H]([C@H]3C1=CC[C@@H]3C)C2(C)C	2356788579	XIRNDKAPRNNOGW-IGHBBLSQSA-N	202.341	4.191	0	1	BIAF	
CCC[C@@H](C)CC[C@H](O)CC[C@@H](C)CC	15119746	YUCABFMYNWXOSM-BFHYXJOUSA-N	214.393	4.390	0	1	BIAF	
CCCCC[C@@H](O)CC[C@@H](C)CCC	14591145	OQNUQRJLHHBVTR-QWHCGFSZSA-N	200.366	4.144	0	1	BIAF	
C[C@H]1CC[C@]2(C)[C@@]3(C)CC[C@@H]4[C@H]([C@@H]13)[C@@]42C	238736261	NWDUCLMBPRZYPD-CJJZWMLWSA-N	204.357	4.105	0	1	BIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587213222	HLQFBMNARCWKKA-UHFFFAOYSA-N	245.325	4.309	0	1	BIAF	
C[C@H]1C=CCC=CCC=CCC=CCCC(=O)O1	2356729704	DDYJELFWYWXJTE-HNNXBMFYSA-N	246.350	4.107	0	1	BIAF	
C/C1=C\CC(C)(C)C[C@H]2C[C@]2(C)C(=O)CC1	59778357	JKPHAPPVNYODTG-WYJARBCXSA-N	220.356	4.128	0	1	BIAF	
C[C@@H]1COC2=C1[C@]1(C)C(=CCC[C@H]1C)CC2	2356378000	SHDASWCVGGMYEP-HFAKWTLXSA-N	218.340	4.063	0	1	BIAF	
CC1=C[P@](=O)(OC(C)C)CC(C)=C1Cl	5757408	LHDZLLWPCVALHO-AWEZNQCLSA-N	234.663	4.120	0	1	BIAF	
Cc1coc2cc3c(c(C)c12)[C@H](C)C=CC3	13300518	ONFABJUHRZAXEF-SECBINFHSA-N	212.292	4.265	0	1	BIAF	biogenic
CCC1=C(c2ccccc2)Cc2cc(O)ccc21	26272729	YNINDNDVKIYZGU-UHFFFAOYSA-N	236.314	4.269	0	1	BIAF	
CC1=CC[C@@H]2[C@@]3(C)C[C@H]3[C@H]3C[C@@]12C3(C)C	2356495977	ACUZFFZHGMWLFN-FMKNKJFCSA-N	202.341	4.025	0	1	BIAF	
CC(C)C1=C[C@@H]2Oc3ccccc3C[C@@]2(C)CC1	14724188	JCVVMRFAPQPJBD-DLBZAZTESA-N	242.362	4.373	0	1	BIAF	biogenic
CC(C)[C@@H]1CC[C@H](C)[C@]23CC[C@H](C)[C@@H]2[C@H]13	2356710687	OLQIEHMOJCVFRY-CTTWBBHYSA-N	206.373	4.351	0	1	BIAF	
Cc1[nH]c2ccccc2c1/C=C/c1cccnc1	72105452	LSSXJVYPPVNENM-CMDGGOBGSA-N	234.302	4.042	0	1	BIAF	
c1cc2c3c(cc([C@H]4C[C@H]5CC[C@H]4C5)nc3c1)CC2	587214155	PKFDSKQFRTXICU-WHOFXGATSA-N	249.357	4.237	0	1	BIAF	
CC(C)c1cccc(C(C2CC2)C2CC2)c1O	1772592197	BDPUJNHMBHHFSH-UHFFFAOYSA-N	230.351	4.419	0	1	BIAF	
CC1=CC[C@@H]2C(=C1)c1c(C)coc1C[C@H]2C	15153788	UEAPOVJEVUNJHK-PWSUYJOCSA-N	214.308	4.130	0	1	BIAF	biogenic
Cc1cccc2c1Sc1ccccc1O2	26254880	UGFMYKUFBSSFKP-UHFFFAOYSA-N	214.289	4.252	0	1	BIAF	
Cc1ccc(/C=C/c2ccc(F)c(F)c2)cc1	1772608264	ANSVUCDDMUSFEX-VOTSOKGWSA-N	230.257	4.444	0	1	BIAF	
CC1=CC[C@@](C)(c2ccc(C)cc2)[C@@H]1C	2356850101	POCZMKQJVPQLGZ-UKRRQHHQSA-N	200.325	4.239	0	1	BIAF	
CC1=C[C@@H]2Cc3ccoc3C(C)(C)[C@@H]2CC1	1616747	DIPYJSWOBDKTRL-CHWSQXEVSA-N	216.324	4.086	0	1	BIAF	biogenic
C1=C(c2ccc3ccccc3c2)CCN(C2CC2)C1	13605859	YJDCCEDOEZPOCK-UHFFFAOYSA-N	249.357	4.091	0	1	BIAF	
CC(=C\C=C\C(C)=C\C(=O)O)/C=C1/C=CCCC1	13758429	KGGAJOWMYFTOQC-FMCGOZDLSA-N	244.334	4.186	0	1	BIAF	
CC1=C[C@@H]2[C@H](C=C1)[C@@H](C)CC[C@@H]2C(C)C	2356449503	PAYPBTPGBHRBLY-YJNKXOJESA-N	204.357	4.437	0	1	BIAF	
C=CC=CCCCCCCCCOC(C)=O	2356616647	ARPQLVHCERGNAB-UHFFFAOYSA-N	224.344	4.022	0	1	BIAF	
c1ccc([C@H]2[C@H]3CCc4ccccc4[C@@H]23)cc1	58533605	NPAIOWALHYRYQL-IXDOHACOSA-N	220.315	4.130	0	1	BIAF	
CO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@H](C)[C@@]21C	257457540	JRLLKNNCOWNIBL-RKLWJJNISA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
C[C@@H]1CC[C@@]2(C)[C@@]3(C)C[C@H]4[C@@H](C[C@@H]13)[C@]42C	257625697	XPWRIXBORAHMCD-ALXNTHISSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
Oc1ccc(Cc2ccccc2)c2ccccc12	27199803	ZGQCBCMETLGHKP-UHFFFAOYSA-N	234.298	4.136	0	1	BIAF	
C/C(F)=C(F)/C=C/CCCCCCCO	59724877	PXJOMFJEIBWBLL-RLQODHJXSA-N	218.287	4.046	0	1	BIAF	
CCCCCC(=O)CCc1ccc(F)c(F)c1	1911572340	XSRNHOLPCKKOOC-UHFFFAOYSA-N	240.293	4.047	0	1	BIAF	
COc1ccc2cc(C3=CCCCC3)ncc2c1	36388890	ZZROHNDFTABJQQ-UHFFFAOYSA-N	239.318	4.201	0	3	BIAF	
c1ccc2c(c1)CCCc1cc3ccccc3nc1-2	12942071	WHIFSYKDTNFOTO-UHFFFAOYSA-N	245.325	4.391	0	1	BIAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCC3)[C@@H]1CC2	85547652	VXIUIUYZGNCHKA-PNBKFKSVSA-N	248.410	4.288	0	1	BIAF	biogenic,in-vitro
C1=C(c2cccc3ccccc23)C[C@H]2CC[C@H]1O2	101501166	YJIWRAUNQQMWPS-HUUCEWRRSA-N	236.314	4.175	0	1	BIAF	
C/C1=C/CC/C(C)=C/CC(C)(C)/C=C/[C@H]1O	169368609	NLCQRJBYGGWZRQ-ZDUAFUNESA-N	220.356	4.006	0	1	BIAF	
Fc1cccc(/C=C/c2cc(F)ccc2F)c1	1772654631	CRZRWPDBDWBIAK-SNAWJCMRSA-N	234.220	4.274	0	1	BIAF	
CC(/C=C1\C=CCCC1)=C\C=C\C(C)=C\C(=O)O	38154402	KGGAJOWMYFTOQC-HELAHVATSA-N	244.334	4.186	0	1	BIAF	
CC1(C)C2=CC=CC(C)(C)[C@@]23C=C[C@@H]1C3	95626037	MOLSSUUBCUMURN-IAQYHMDHSA-N	200.325	4.111	0	1	BIAF	in-man
O=C1C[C@@H]2CCC[C@@](Sc3ccccc3)(C1)C2	100971813	CBFKFGACXSIJNZ-WFASDCNBSA-N	246.375	4.071	0	1	BIAF	
CNc1ccc(/C=C/c2c(F)cccc2F)cc1	144704122	AVDHQQOQEALBAS-JXMROGBWSA-N	245.272	4.177	0	1	BIAF	
CC(C)=CC/C=C(/C)c1cc(O)c(C)cc1O	103625567	HJXOFPBIYIVRSC-XFFZJAGNSA-N	232.323	4.166	0	1	BIAF	
CC=CC=C[C@@H]1CCCN1[C@H](C)c1ccccc1	2356641518	SKEPMBHEDAMKTC-NVXWUHKLSA-N	241.378	4.344	0	1	BIAF	
CC(=O)Nc1cccc([C@@H](C)C2=CCCCC2)c1	201482726	VPUZEDGAIYOTSN-LBPRGKRZSA-N	243.350	4.249	0	3	BIAF	
CC1=CC[C@H](C2=CC[C@@H]([C@@H](C)O)CC2)C1(C)C	64624688	SPPFYUIXLQODFZ-UMVBOHGHSA-N	234.383	4.086	0	1	BIAF	in-vitro
CC1=CCC2=C1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C	100779074	YBLUUFTVJWBMRJ-WFBYXXMGSA-N	202.341	4.335	0	1	BIAF	endogenous,in-man
C[C@@H]1c2nc3cccc4c3c(c2CC[C@H]1C)CC4	587213351	ILROBESDTQSVGK-MNOVXSKESA-N	237.346	4.019	0	1	BIAF	
CCCC[C@@H](C)C[C@]1(CC)C=C(CC)C(=O)O1	2356808561	YYBMIOQEIYNNDP-IUODEOHRSA-N	238.371	4.245	0	1	BIAF	
CC1(C)CCC[C@]2(C)O[C@@H](c3ccoc3)C[C@H]12	13359315	STADREBSZNDZTL-NFAWXSAZSA-N	234.339	4.326	0	1	BIAF	biogenic
CCCC/C=C\c1nc2c(C)ccc(C)c2[nH]1	587965128	HFLCLJCXDPCYFU-FPLPWBNLSA-N	228.339	4.383	0	1	BIAF	
CC(C)=C1C/C=C(\C)CC/C=C(\C)[C@@H](O)C1	15255592	URBDUDPFJJLTRI-UHMYVSDBSA-N	220.356	4.150	0	1	BIAF	biogenic,in-vitro
CCCCC/C=C/C/C=C\CCCOC(C)=O	33953334	LELQZCNRZHLYFG-LFOHPMNASA-N	238.371	4.413	0	1	BIAF	
Cc1cc(C(C)(C)CC(C)(C)C)cc(C=O)c1O	238746020	JBZHTLIXHYUGNU-UHFFFAOYSA-N	248.366	4.227	0	1	BIAF	
CO[C@@H]1OC2=C([C@@H]1C)[C@]1(C)C(=CCC[C@H]1C)CC2	2356587714	VEYZYUXZUIEZDK-CJTUPEFNSA-N	248.366	4.036	0	1	BIAF	
CC(C)=CCc1oc2cc(C)c(O)cc2c1C	15153266	BVWSXPXKZJKORS-UHFFFAOYSA-N	230.307	4.264	0	1	BIAF	biogenic,in-vitro
c1ccc(-c2cccc(-c3ccco3)n2)cc1	40379727	UEGFSFBWKAVIGF-UHFFFAOYSA-N	221.259	4.009	0	1	BIAF	
FC(F)(F)c1cccc2c1[nH]c1ccccc12	53230706	RDMKBOMNZUKIDD-UHFFFAOYSA-N	235.208	4.340	0	1	BIAF	in-vivo
CCC(CC)Nc1ccc(O)c2ccccc12	45288087	LZQSUKJAJXHQLF-UHFFFAOYSA-N	229.323	4.146	0	1	BIAF	in-vivo
CC(=O)[C@@H]1CCC=C([C@H]2CC=C(C)C2(C)C)C1	64624707	HACJETWNWTXEIC-UKRRQHHQSA-N	232.367	4.294	0	1	BIAF	in-vitro
CC(C)=C[C@@H]1C[C@@H](C)[C@]2(CC=C(C)CC2)O1	256070040	DEIBHEUILKXZOZ-RBSFLKMASA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
Cc1[nH]c2cc(F)ccc2c1CC(F)=C(F)F	587633537	GBHHERAZSFXFCF-UHFFFAOYSA-N	243.203	4.236	0	1	BIAF	
CC=CC=CC=Cc1cc(Cl)ccc1O	2356341388	NIQVMWHGCNSNGW-UHFFFAOYSA-N	220.699	4.191	0	1	BIAF	
CC(=CCc1occc1C)Cc1coc(C)c1	2356791527	IQWQPKHIICBKFV-UHFFFAOYSA-N	230.307	4.221	0	1	BIAF	
C[C@H]1CCCCN1Cc1csc2c1CCCC2	6895101	SPQPYTYZJMNCAR-LBPRGKRZSA-N	249.423	4.001	0	1	BIAF	
CCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1	29124460	NGNJEMWGXAUJKO-GOEBONIOSA-N	246.394	4.393	0	1	BIAF	in-vivo
CCC(=O)CC/C=C/C=C\C1=NC(C)=CC=CC1	85886056	WOIOXNFWBXFNFJ-QTJNYWJXSA-N	243.350	4.163	0	1	BIAF	endogenous,in-man
CCc1ccc2[nH]c3c(C)ccc(F)c3c2c1	653689018	KQPGTSRAUUYARJ-UHFFFAOYSA-N	227.282	4.331	0	1	BIAF	
CC[C@@H](C)c1cccc2c(C)cc(C)nc12	2356456208	VDZLZLGLWOGPIC-SNVBAGLBSA-N	213.324	4.365	0	1	BIAF	
CC(=O)O[C@H](C)CCC[C@H](C)c1ccc(C)cc1	2356876042	ZHIGICKDMCKMQA-UONOGXRCSA-N	248.366	4.220	0	1	BIAF	
Cc1cc(O)c2c(c1O)[C@H](C(C)C)CC[C@H]2C	13381419	RWBUVZSVRZNNSN-KOLCDFICSA-N	234.339	4.043	0	1	BIAF	biogenic
C[C@H]1CCC[C@@]2(C)c3occc3CC[C@@]12C	14594048	RZAVBLXEFARMMG-CQDKDKBSSA-N	218.340	4.310	0	1	BIAF	
CCCC=CC=CCCc1cccc(O)c1	2356803007	WQIFRGNDJXGCFI-UHFFFAOYSA-N	216.324	4.237	0	1	BIAF	
C=C/C(=C/Br)CCC=C(C)C	85856497	FNFMYXBWJOHPFE-NTMALXAHSA-N	215.134	4.198	0	1	BIAF	
Cc1cc(-c2ccccn2)cc(-c2ccccn2)c1	114983241	DWIULLDYVPWADD-UHFFFAOYSA-N	246.313	4.119	0	1	BIAF	
CCCC/C=C/c1nc2ccc(F)c(F)c2[nH]1	587964658	AVCSLPIFNWWSEK-AATRIKPKSA-N	236.265	4.045	0	1	BIAF	
CC1=CC[C@@H]2[C@H](C1)c1c(O)cccc1OC2(C)C	27768202	BASZVWQQTWCPJX-NWDGAFQWSA-N	244.334	4.003	0	1	BIAF	
CC1=CC[C@@H]2[C@H]1C[C@H](C(C)C)[C@H]1C[C@@]21C	59586726	QTZAETFGONVPST-KHMAMNHCSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
CC[C@@H](C)C(=O)OCC=C(C)CCC=C(C)C	2356754237	PEQMAZJTEUEQJP-CQSZACIVSA-N	238.371	4.268	0	1	BIAF	
CC1=CC[C@@H]2[C@H]([C@@H]3C1=CC[C@@H]3C)C2(C)C	2356788578	XIRNDKAPRNNOGW-AHLTXXRQSA-N	202.341	4.191	0	1	BIAF	
CC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)C(=O)CC1	13311170	XZULADJUPYURTL-IUODEOHRSA-N	220.356	4.128	0	1	BIAF	biogenic
CC[C@@H](C)CCCCC[C@H](C)CCC(=O)O	15119740	PSGIGILMTSKVKI-OLZOCXBDSA-N	228.376	4.484	0	1	BIAF	biogenic
C/C=C/C(F)=C(\F)CCCCCCCO	59724889	DOTRBGLRYVSEAI-XNFWGEGYSA-N	218.287	4.046	0	1	BIAF	
CC1=C[C@@H]2c3cc(O)ccc3OC(C)(C)[C@@H]2CC1	14724895	OBJJEVJNCDBGOD-TZMCWYRMSA-N	244.334	4.003	0	1	BIAF	biogenic
CC(C)=C1C/C=C(\C)CC/C=C(/C)[C@H](O)C1	85506878	URBDUDPFJJLTRI-YHXKLXGHSA-N	220.356	4.150	0	1	BIAF	biogenic,in-vitro
CC1=CC[C@@H](C(C)C)[C@@H](O)C=C(C)CCC1	2356328859	JZGKKDAVPHTIQS-GJZGRUSLSA-N	222.372	4.086	0	1	BIAF	
CCCCC[C@H]1CCO[C@@H](CCCCC)O1	15121890	JTGGXBHDIVDFHP-UONOGXRCSA-N	228.376	4.279	0	1	BIAF	endogenous,in-man
CO[C@@]12CCC(C)=C[C@H]1[C@H](C(C)C)CC[C@H]2C	95913514	WPYWXKMNACRLCE-FXUDXRNXSA-N	236.399	4.430	0	1	BIAF	biogenic,in-vitro
CC(C)=C[C@@H]1CC[C@](C)(O)CCC=C(C)C1	2356544830	FKVGWGFRHBPOHC-LSDHHAIUSA-N	222.372	4.230	0	1	BIAF	
CC(C)=CCC[C@]1(C)OC2(C)CCC1CC2	5601487	BAQRIYKLDIPFQB-NRXISQOPSA-N	222.372	4.471	0	1	BIAF	endogenous,in-man
Oc1ccc2cc(-c3ccccc3)sc2c1	13472829	BTCAHHDEULKYID-UHFFFAOYSA-N	226.300	4.274	0	1	BIAF	
CCCCc1cc2c(cn1)[nH]c1ccccc12	13776336	JRGOZUPASNAZDD-UHFFFAOYSA-N	224.307	4.059	0	1	BIAF	
CC[C@@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)C(=O)O	14764722	PXMIDIKFWCXFNC-YVECIDJPSA-N	228.376	4.196	0	1	BIAF	
CC1=CC[C@@H](/C(C)=C\C/C=C(/C)CO)CC1	13377597	CUXGFNUZZPYJNJ-HLYIYZOSSA-N	220.356	4.008	0	1	BIAF	biogenic,in-vitro
CCCCc1ccc(-c2nc(C)c(C)o2)cc1	72186260	DWOCWDPNQDXLTJ-UHFFFAOYSA-N	229.323	4.301	0	1	BIAF	
Cc1nc2c(/C=C\c3ccccc3)cccn2c1C	13760957	LOYDZPBTPYPEFJ-KHPPLWFESA-N	248.329	4.122	0	1	BIAF	
CCOc1c(C)c(C)c2c(c1C)C=CC(C)(C)N2	28006532	NARCMXDHZJANSU-UHFFFAOYSA-N	245.366	4.228	0	1	BIAF	
C[C@@H]1[C@H]2CC[C@]1(C)[C@@]1(C)CC[C@@H](C)C[C@H]1O2	38190828	IZGCNPIQWCRGSF-MBIARJLFSA-N	222.372	4.016	0	1	BIAF	in-vitro
Oc1ccc2cc(-c3ccc(F)cc3)sc2c1	219006728	ILOACOGMQOWYCO-UHFFFAOYSA-N	244.290	4.413	0	1	BIAF	
C=Cc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1	586880246	DYZNCXDQYZUPNB-UHFFFAOYSA-N	234.302	4.181	0	1	BIAF	
CC1=CC[C@]2(C)C[C@@H]3CC(C)(C)C[C@H]3[C@@H]12	2356554853	ZLYGJLHCPYVGDA-KYEXWDHISA-N	204.357	4.415	0	1	BIAF	
CC(C)CC1=C[C@@H](C)C[C@@H]1C(=O)c1ccoc1	14611748	GSSOFUKKBNSDGI-RISCZKNCSA-N	232.323	4.091	0	1	BIAF	biogenic
Cc1cc(C)cc(-c2ccc(C)s2)c1	200492287	CACDHDODJFZOLT-UHFFFAOYSA-N	202.322	4.340	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]3C1=CC[C@@]3(C)CC2(C)C	2356615707	LXVDTAOGFYGAQD-PBOSXPJTSA-N	204.357	4.415	0	1	BIAF	
CC1=CC[C@]2(CC1)C(C)=CC(=O)CC2(C)C	13385802	SNJATGMAHZJTNR-HNNXBMFYSA-N	218.340	4.048	0	1	BIAF	biogenic
Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12	45352651	WTKJHEZXNWTPCS-UHFFFAOYSA-N	239.705	4.393	0	1	BIAF	
Cc1cc(-c2sccc2C)cnc1Cl	146977876	RGMHLCYLOFTDCE-UHFFFAOYSA-N	223.728	4.080	0	1	BIAF	
CCCCC/C=C/[C@@H]1C=CCC[C@H]1C(C)=O	238751526	IMHIJGMIQCMEIW-AEOIHIIDSA-N	220.356	4.294	0	1	BIAF	
CC(C)CC(=O)C[C@H](C)CCCc1ccoc1	238753019	RWBSGDJWSYAYFG-CYBMUJFWSA-N	236.355	4.244	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)c3occc3CC[C@@]12C	14594049	RZAVBLXEFARMMG-BYCMXARLSA-N	218.340	4.310	0	1	BIAF	biogenic
CO[C@@]1(C)CC[C@@]23[C@H](C)CC[C@@H](C(C)C)[C@@H]2[C@@H]13	238736156	KGDMYCGPRNMUSW-YUDUXTHKSA-N	236.399	4.120	0	1	BIAF	
CC(C)=CCC[C@@H](C)c1ccc(C=O)cc1	13377437	XVWGGKCJOXAGDW-CYBMUJFWSA-N	216.324	4.349	0	1	BIAF	biogenic
Cc1cccc2c3cc(N)ccc3n(C(C)C)c12	27104911	HCFUNNDNWJUZTC-UHFFFAOYSA-N	238.334	4.266	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@]3(OC2(C)C)[C@H](C)CC[C@H]13	38321785	GXMJXGUEPXEOGR-BGPZULBFSA-N	222.372	4.016	0	1	BIAF	biogenic,in-vitro
CC[C]1C=CN(Cc2cc(C)cc(C)c2)C=C1	2356837478	HXJDZEQLFFRUHQ-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
CCOc1c(C)c(C)c2c(c1C)CCC(C)(C)N2	25684	ORKLLXITKSXYBP-UHFFFAOYSA-N	247.382	4.147	0	1	BIAF	
CC1=CC[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@]2(C)[C@H]13	100204857	VLXDPFLIRFYIME-RYPNDVFKSA-N	204.357	4.271	0	1	BIAF	in-vitro
Cc1cc(C)c2[nH]c([C@@H]3CC=CC[C@H]3C)nc2c1	587966459	GLRAMEHDNBEDSG-DGCLKSJQSA-N	240.350	4.249	0	1	BIAF	
CC(C)CC1=C[C@H](C)C[C@@H]1C(=O)c1ccoc1	14611749	GSSOFUKKBNSDGI-FZMZJTMJSA-N	232.323	4.091	0	1	BIAF	biogenic
COc1cc2c(cc1C)[C@H](C(C)C)CCC2	14724176	PBBFBIMYYMRLNN-ZDUSSCGKSA-N	218.340	4.080	0	1	BIAF	biogenic
c1ccc([C@@H]2[C@H]3CCc4ccccc4[C@H]32)cc1	169664675	NPAIOWALHYRYQL-BRWVUGGUSA-N	220.315	4.130	0	1	BIAF	
CC(C)[C@@H]1CC[C@@H](C)c2ccc(C=O)cc21	2356536884	UCACDBOTALIOFA-YPMHNXCESA-N	216.324	4.136	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/[C@H](O)/C(C)=C/CC1	100086701	NLCQRJBYGGWZRQ-XFSBDYOMSA-N	220.356	4.006	0	1	BIAF	in-vitro
Cc1cc(C)cc(CCc2ccccc2)c1	42804980	OOIYYSDEXYGZQO-UHFFFAOYSA-N	210.320	4.089	0	1	BIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C\C(=O)O	13533736	WJHFZYAELPOJIV-UBWQMIQVSA-N	236.355	4.490	0	1	BIAF	
CCc1ccc2nc(C3(F)CCCCC3)[nH]c2c1	587132516	RPBURVMDWIBNQF-UHFFFAOYSA-N	246.329	4.254	0	1	BIAF	
c1coc(-c2ccnc(-c3cccs3)c2)c1	28762882	ZTNUFDWNPCGMMJ-UHFFFAOYSA-N	227.288	4.070	0	1	BIAF	
CCCCC/C=C/COC(=O)CCCCC	90427504	KKXAKIPTZJTCKT-PKNBQFBNSA-N	226.360	4.246	0	1	BIAF	
C[C@@H]1Cc2cocc2C=C2CC(C)(C)C=C21	223451103	BSSRNPRXRFTPPH-SNVBAGLBSA-N	214.308	4.212	0	1	BIAF	
CC(C)CC(=O)c1coc2ccc(Cl)cc12	587276917	XDZOZGKFFWWPGW-UHFFFAOYSA-N	236.698	4.315	0	1	BIAF	
CCC[C@H](c1nc2c(C)nc(C)cc2[nH]1)C(C)C	587955450	JFLLSAIKVLZZCY-LBPRGKRZSA-N	245.370	4.114	0	1	BIAF	
Cc1cc(O)c2c(c1)O[C@H](C)C1=C2C[C@@H](C)CC1	2356372384	DDXORDFHAMKCPA-GXSJLCMTSA-N	244.334	4.055	0	1	BIAF	
Cc1ccc(C)c2[nH]c(C3(F)CCCCC3)nc12	587131906	FYRQPPLHCNAWIF-UHFFFAOYSA-N	246.329	4.309	0	1	BIAF	
CC[C@@H](C)c1nc2cccc(C(F)(F)F)c2[nH]1	587956241	OXNYRCXFSWKNKW-SSDOTTSWSA-N	242.244	4.095	0	1	BIAF	
C1CCC([C@@H](C[C@@H]2CCCCN2)C2CC2)CC1	1772582491	PMTLFQLSDIJZBR-JKSUJKDBSA-N	235.415	4.125	0	1	BIAF	
CCC(=O)[C@@H](C)C/C=C/C=C/c1ccccc1	238780944	QCRQTOJPDNPERU-ZSRCQLHLSA-N	228.335	4.261	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586891019	QPNKXQKYZGTUEV-LKFCYVNXSA-N	248.757	4.428	0	1	BIAF	
CC(C)c1nc2cc(Cl)c(Cl)cc2n1C	28889956	KITZDMCZNHMYOV-UHFFFAOYSA-N	243.137	4.004	0	1	BIAF	
C[C@H]1CC[C@H]2[C@H](C)CC[C@@H]3C[C@]12OC3(C)C	238783502	GXMJXGUEPXEOGR-JYKNGBAOSA-N	222.372	4.016	0	1	BIAF	
Cc1ccc(C(C)C)c2cc(C=O)ccc12	13381374	GGWQXPZKQFTRNS-UHFFFAOYSA-N	212.292	4.084	0	1	BIAF	biogenic
CC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1	32227834	ZMIQNSSHYBJKIL-ZDUSSCGKSA-N	218.340	4.214	0	1	BIAF	
CC(C)=CCC=C(C)[C@H]1CC=C(C)[C@@H](O)C1	2356669002	JJTAPKJBNBBXRN-GJZGRUSLSA-N	220.356	4.006	0	1	BIAF	
FC(F)c1ccccc1-c1ccc2[nH]ncc2c1	169329425	BMPXPBSETVIDSP-UHFFFAOYSA-N	244.244	4.168	0	1	BIAF	
Cc1[nH]c2cc(F)ccc2c1CCC(F)(F)F	587634455	ZOJXDBOENDOAAW-UHFFFAOYSA-N	245.219	4.110	0	1	BIAF	
CCN(CC)CCCCc1ccc(Cl)cc1	26385297	VZLDGPCYHKJQFH-UHFFFAOYSA-N	239.790	4.005	0	1	BIAF	
c1cc2cc(Nc3ccc4cc[nH]c4c3)ccc2[nH]1	144955416	CTJJFGWRNMDJIC-UHFFFAOYSA-N	247.301	4.393	0	1	BIAF	
CCCC/C=C\c1nc2ccc(CC)cc2[nH]1	587964832	CUUPDYYQTRCZSB-FPLPWBNLSA-N	228.339	4.329	0	1	BIAF	
CC1=CC[C@@]23[C@@H](C)CC[C@@H](C(C)C)[C@@H]2[C@@H]13	85644662	XUEHVOLRMXNRKQ-AHDPXTMNSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
O=C1C[C@H]2CCC[C@](Sc3ccccc3)(C1)C2	100971811	CBFKFGACXSIJNZ-IUODEOHRSA-N	246.375	4.071	0	1	BIAF	
CC(=C/Cl)/C=C/c1cccc2[nH]cc(C=O)c12	215523835	OWLBYSCPSVERBE-LXGGSRJLSA-N	245.709	4.136	0	1	BIAF	
C/C=C(/CCCCNCCCC)[Si](C)(C)C	195417394	WOBFJIMQGZUBBB-AUWJEWJLSA-N	241.495	4.370	0	1	BIAF	
CC1=CC[C@H](/C(C)=C/C=C/C(C)(C)O)CC1	299831816	ZNNIYXZQRRBFOX-GTQSXEQCSA-N	220.356	4.006	0	1	BIAF	
CCC[C@@H](c1nc2c(C)nc(C)cc2[nH]1)C(C)C	587955445	JFLLSAIKVLZZCY-GFCCVEGCSA-N	245.370	4.114	0	1	BIAF	
C[C@@H]1CCc2nc3cccc4c3c(c2[C@@H]1C)CC4	587215974	XOTLJRIOMQUGEI-GHMZBOCLSA-N	237.346	4.019	0	1	BIAF	
CC[C@H](C)CCCCCCC1=C[C@@H](C)OC1=O	14592385	GGPPVFPMDTYVJM-QWHCGFSZSA-N	238.371	4.245	0	1	BIAF	biogenic
CCCN(CCC)[C@@H]1CCCc2ccccc2C1	27855033	JPYRQUFGAVESOR-QGZVFWFLSA-N	245.410	4.056	0	1	BIAF	
Cc1cc(/C=C/c2ccsc2)cc(C)c1O	29554436	MEPIXXCKHVKBIS-ONEGZZNKSA-N	230.332	4.241	0	1	BIAF	
C[C@H]1CCC[C@]2(C)c3occc3CC[C@]12C	86052635	RZAVBLXEFARMMG-NILFDRSVSA-N	218.340	4.310	0	1	BIAF	
CC[C@@H](C)C(=O)C[C@@H](C)c1ccc(C)cc1	2356781661	BPUHZTMIPYLURP-CHWSQXEVSA-N	218.340	4.104	0	1	BIAF	
Cc1nc2cccc(/C=C/c3ccccc3)n2c1C	29415556	YXNWRGRERKSYOK-VAWYXSNFSA-N	248.329	4.122	0	1	BIAF	
Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)o1	587216052	RHFFSMZHZPARBV-UHFFFAOYSA-N	249.313	4.210	0	1	BIAF	
C[C]1C=CC(C)=CN1Cc1ccc(Cl)cc1	2356816790	FFZMSWNAWSTHQV-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
Cc1ccc2ccc(-c3cccc(F)c3)cc2n1	28823051	BBNRSYMDJKFBOU-UHFFFAOYSA-N	237.277	4.349	0	1	BIAF	in-vivo
CC[C@@H](Cc1ccccc1)C(=O)c1ccccc1	84847590	BHONJYLDUBCEKH-HNNXBMFYSA-N	238.330	4.138	0	1	BIAF	
CC[C@H]1CCCc2c1nc1cccc3c1c2CC3	587214869	FBSFYEKTCBWTGO-NSHDSACASA-N	237.346	4.163	0	1	BIAF	
C[C@H]1CC[C@H]2[C@H](C)CC[C@H]3C[C@@]12OC3(C)C	15160899	GXMJXGUEPXEOGR-HYFYGGESSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC1(C)[C@H]2CC[C@@]1(C)CN(CC1CCCCC1)C2	101249870	OZWVJQQHNHWAKC-RDJZCZTQSA-N	249.442	4.325	0	1	BIAF	
CC1=CC[C@H]([C@@](C)(N)CC=CC(C)C)CC1	2356606383	NOFYCTPOUUJBFL-GJZGRUSLSA-N	221.388	4.053	0	1	BIAF	
CCCC[C@@H]1CC(c2ccc(Cl)cc2)=NO1	5784378	UZHBKYYMQHRQFG-GFCCVEGCSA-N	237.730	4.023	0	1	BIAF	
CCCCC[C@@H](C)CCC[C@@H](C)C(=O)O	15121224	IWXDJEKSYPEGNS-VXGBXAGGSA-N	214.349	4.094	0	1	BIAF	biogenic
CC(=O)CCC=C(C)CC[C@@H]1CC1(C)C	2356780609	FOLICLVKMKNVHR-CYBMUJFWSA-N	208.345	4.128	0	1	BIAF	
CC(C)CCC[C@@]1(C)CCc2cc(O)ccc2O1	220737852	IGHJAWFSPCPFFM-INIZCTEOSA-N	248.366	4.302	0	1	BIAF	
CCC(=Cc1ccccc1OC)c1ccncc1	1857623229	XAUMDPDPGJCWDR-UHFFFAOYSA-N	239.318	4.041	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@@H]3[C@@H]2[C@@H]1OC3(C)C	15166967	GAZOZLXFXCZLCJ-FTQJZPFOSA-N	222.372	4.016	0	1	BIAF	biogenic
CC(=O)CC/C(C)=C/CC[C@@H]1CC1(C)C	34353543	VFIBOGPONYOIEX-ASJRZHAZSA-N	208.345	4.128	0	1	BIAF	
CC(C)=C1O[C@@]23CCC[C@H](C)[C@@]2(C)[C@@H]1CC3	38192042	PZCSYTCRKFMIOB-MYZSUADSSA-N	220.356	4.286	0	1	BIAF	biogenic,in-vitro
CN1CC=C(c2ccc(-c3ccccc3)cc2)CC1	13604476	JCXIFIULUUEWAX-UHFFFAOYSA-N	249.357	4.073	0	1	BIAF	
C/C1=C\CC[C@](C)(O)/C=C/[C@@H](C(C)C)CC1	33838533	RHCTXHCNRLCYBN-QOZKXWKTSA-N	222.372	4.086	0	1	BIAF	
Cc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1	72106289	BOJQHTYQIQRRPZ-AATRIKPKSA-N	234.302	4.042	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)c3occc3CC[C@]12C	86052634	RZAVBLXEFARMMG-KCPJHIHWSA-N	218.340	4.310	0	1	BIAF	
CC1=CC[C@@]23[C@H](C)CC[C@H](C(C)C)[C@@H]2[C@H]13	100201499	XUEHVOLRMXNRKQ-QMIVOQANSA-N	204.357	4.271	0	1	BIAF	in-vitro
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@@](C)(C[C@@H]12)O3	15153721	GGAOJWVHWUKGNQ-QTVXIADOSA-N	222.372	4.016	0	1	BIAF	biogenic
CCc1oc2ccc(OC)c3ccccc1c23	1617854	CHAVGDBTMCKJIS-UHFFFAOYSA-N	226.275	4.157	0	1	BIAF	
CCCCc1ccc(-c2nc(CC)co2)cc1	72183665	VNRPHNBBIWOBPR-UHFFFAOYSA-N	229.323	4.247	0	1	BIAF	
Cc1coc(C[C@@]2(C)CC[C@@H](c3ccoc3)O2)c1	13374018	LMSPQIDVRZANSJ-LSDHHAIUSA-N	246.306	4.034	0	1	BIAF	endogenous,in-man
CC1(C)C2=CC=CC(C)(C)[C@]23C=C[C@H]1C3	95626036	MOLSSUUBCUMURN-NHYWBVRUSA-N	200.325	4.111	0	1	BIAF	in-man
C[C@H]1CC[C@@H]2[C@@H]([C@@H]3C1=CC[C@H]3C)C2(C)C	100780069	KDDAGEWDPAMROQ-MYALOSSISA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
C[C@H]1CCc2c(nc3cccc4c3c2CC4)[C@H]1C	587213356	ILROBESDTQSVGK-QWRGUYRKSA-N	237.346	4.019	0	1	BIAF	
Cc1cc(C)c(Nc2cccc(F)c2)c(C)c1	653831304	IOXMYHSMXGNYCT-UHFFFAOYSA-N	229.298	4.495	0	1	BIAF	
CC1=C2C[C@](O)(C(C)C)CC[C@]2(C)CCC1	15209447	DVNBUBRLFDGNRU-GJZGRUSLSA-N	222.372	4.064	0	1	BIAF	biogenic,in-vitro
CCCCCCc1cc2c3c(cccc3n1)CC2	587213050	FZXQOQIVIUBTEL-UHFFFAOYSA-N	239.362	4.456	0	1	BIAF	
CCC(CC)c1cc2c3c(cccc3n1)CC2	587214636	UFUPFMVOWJLREO-UHFFFAOYSA-N	225.335	4.237	0	1	BIAF	
Cc1ccc(C)c2[nH]c([C@@H]3CC=CC[C@H]3C)nc12	587968303	ZAUUUQGIZUJMRT-ZWNOBZJWSA-N	240.350	4.249	0	1	BIAF	
CC(C)[C@@H]1O[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]13C2	2356619776	SWPWNLQMJDQTRD-AICCOOGYSA-N	222.372	4.016	0	1	BIAF	
COC(=O)/C(C)=C/CCC1=CC[C@H](C(C)C)C=C1	14613575	CBNQQLLPVQBVAM-MRHLJLSQSA-N	248.366	4.044	0	1	BIAF	
CC1=CC[C@@H]2[C@H]([C@H]3C(C)=COC=C13)C2(C)C	14659114	QBJIOYPULQIUMZ-HZSPNIEDSA-N	216.324	4.043	0	1	BIAF	biogenic
Nc1ccc(S[C@H]2CCc3ccccc32)cc1	28478084	WWGLOFVWIRHNNH-HNNXBMFYSA-N	241.359	4.048	0	1	BIAF	in-vivo
CC1=C2C(=CC(C)(C)C1)C[C@@H](C)C21CC1	238737730	MPHACCVZRNCQCN-LLVKDONJSA-N	202.341	4.479	0	1	BIAF	
CCCC[C@@H]1CCC[C@@]2(CCC[C@H](C)O2)O1	13380553	SBSKAATZEJLZLE-BFHYXJOUSA-N	226.360	4.031	0	1	BIAF	biogenic
Cc1ccc2nc(-c3ccc([18F])cc3)sc2c1	102174541	PQNMDYKEGIJCTR-HUYCHCPVSA-N	242.309	4.411	0	1	BIAF	
CC1=C2C(=C(C)CC[C@H]3[C@H]2C3(C)C)C=C1	85739410	DUHPRWZONNFGFL-GXTWGEPZSA-N	200.325	4.255	0	1	BIAF	
CC(C)(C)c1ccc2nc(C=C3CCC3)[nH]c2c1	587965922	ZVJNEZXWNCVYSX-UHFFFAOYSA-N	240.350	4.428	0	1	BIAF	
C[C@H]1CC(c2cccnc2)=Cc2ccccc21	13684533	HIOBIABFPPEMPT-LBPRGKRZSA-N	221.303	4.129	0	1	BIAF	in-vivo
CC1=CC2=C(CC1)C(C)(C)Oc1ccccc12	169323071	WIKYRCHTCSBWNT-UHFFFAOYSA-N	226.319	4.351	0	1	BIAF	
C[C@@H]1CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	2356489092	JJTQQGNEXQKQRF-NTASLKFISA-N	206.373	4.495	0	1	BIAF	
Cc1cc(CC(C)C)c(O)c(CC(C)C)c1	33829933	FAVZTHXOOBZCOB-UHFFFAOYSA-N	220.356	4.098	0	1	BIAF	biogenic,in-vitro
CCCC/C=C\c1nc2cc(C)cc(F)c2[nH]1	587965263	IUKSAPHDTJTRMN-SREVYHEPSA-N	232.302	4.214	0	1	BIAF	
CC=Cc1ccc(OCC=C(C)C)c(OC)c1	2356666667	NHYBZTUZLKGJMD-UHFFFAOYSA-N	232.323	4.073	0	1	BIAF	
Oc1ccc(/C=C/c2ccccc2)c2cccnc12	36381417	NOQDYVNPBMKQDH-CMDGGOBGSA-N	247.297	4.111	0	1	BIAF	
CC(C)=CCC/C=C(\C)COC(=O)CC(C)C	238759173	VKULUTKCTSMXPO-NTEUORMPSA-N	238.371	4.268	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]23C=C[C@H](C)[C@@H]2[C@@H]13	2356439084	DFBLVEBCAFIEDH-PKCACUDHSA-N	204.357	4.127	0	1	BIAF	
CCCC=Cc1cc(OC)c2ccccc2n1	2356625684	VXBGAIGCXTVEGW-UHFFFAOYSA-N	227.307	4.057	0	1	BIAF	
COc1ccc2cc(-c3cccnc3)c(C)cc2c1	40424229	YGFDDQOJFLQBKT-UHFFFAOYSA-N	249.313	4.219	0	1	BIAF	in-vivo
CC1=CC[C@H](C2=CC[C@H]([C@H](C)O)CC2)C1(C)C	263614740	SPPFYUIXLQODFZ-KCQAQPDRSA-N	234.383	4.086	0	1	BIAF	in-vitro
C[C@@H]1CC=C[C@]2(CC=C[C@@H]3CCC[C@H]32)C1	2356393916	XOEYBYPTXWXMEE-BARDWOONSA-N	202.341	4.335	0	1	BIAF	
CC1=CC=C([C@@]2(C)CCC(=O)C2(C)C)CC1	13412292	CPZUIEDKSQQGFD-OAHLLOKOSA-N	218.340	4.048	0	1	BIAF	biogenic
CCCOc1ccc([C@H](CC)OCCC)cc1	28342837	DWTSPOCPEYIFOA-HNNXBMFYSA-N	236.355	4.353	0	1	BIAF	
CCC(CC)c1cc(OC)c2ccccc2n1	196661222	OYXSMIAYHKUZQQ-UHFFFAOYSA-N	229.323	4.147	0	1	BIAF	
C=C1[C@@H](C)CCC[C@@]1(C)CCC(=O)C(C)C	14772499	YXODHUFGDCZHSC-WFASDCNBSA-N	222.372	4.374	0	1	BIAF	biogenic
Cc1ccc([C@@H](C)CC(=O)CC(C)C)cc1	12153041	FWSUEHMNQCROMJ-ZDUSSCGKSA-N	218.340	4.104	0	1	BIAF	biogenic,in-vitro
CCCC/C=C/c1nc2cc(C)c(F)cc2[nH]1	587966609	XDSOTWAQMCSNDQ-VOTSOKGWSA-N	232.302	4.214	0	1	BIAF	
CC1=CC[C@H](C(C)C)[C@@H](O)C=C(C)CCC1	2356328858	JZGKKDAVPHTIQS-CABCVRRESA-N	222.372	4.086	0	1	BIAF	
C[C@H]1CC[C@H]2OC(C)(C)[C@H]3CC[C@@]2(C)[C@H]1C3	2356372862	NVADVJRRZSUKPI-BAYHKCFCSA-N	222.372	4.016	0	1	BIAF	
Cc1coc(C(=O)[C@@H](C)CC=Cc2ccoc2)c1	2356571294	NRWXWRZNEGCBQV-LBPRGKRZSA-N	244.290	4.103	0	1	BIAF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(C)=O	2356804906	ZMNUQXHKKBCKLT-LMHBHQSJSA-N	246.394	4.396	0	1	BIAF	
Cc1cccc(CN2[CH]C=Cc3ccccc32)c1	2356820231	VROGWBBSUMLHQG-UHFFFAOYSA-N	234.322	4.190	0	1	BIAF	
Cc1ccc2c(c1)-c1c(C)coc1C[C@@H]2C	15153782	CTILMUMVHPOCNU-JTQLQIEISA-N	212.292	4.223	0	1	BIAF	biogenic
CCCCC/C=C\C/C=C\CCCC(=O)OC	34606929	UZFMPMFXZHNDLT-NQLNTKRDSA-N	238.371	4.413	0	1	BIAF	
CC(C)CCC[C@H]1CC[C@@](C)(C(=O)O)CC1	100370447	HARNFRANZLWZKO-MQMHXKEQSA-N	226.360	4.094	0	1	BIAF	in-man
CC(C)=CCCC(=CC(=O)O)CCC=C(C)C	14697005	YFNSZIGSQKZOEF-UHFFFAOYSA-N	236.355	4.490	0	1	BIAF	biogenic
Fc1ccc(/C=C/c2cccc(F)c2)cc1	103293595	UTHWSVTWTHTWKC-SNAWJCMRSA-N	216.230	4.135	0	1	BIAF	
CO[C@@H]1OC2=C([C@@H]1C)[C@@]1(C)C(=CCC[C@@H]1C)CC2	2356587715	VEYZYUXZUIEZDK-DPDCMNJDSA-N	248.366	4.036	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@@H]1[C@]2(C)CCCC3(C)C	100085754	HICYDYJTCDBHMZ-RGCMKSIDSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC(C)CCC[C@@]1(C)CCc2c(O)cccc2O1	220751242	JBXKETSUPTYBFR-INIZCTEOSA-N	248.366	4.302	0	1	BIAF	
CC1=C[C@@H]2CC(C)(C)[C@H]1CCc1ccoc12	14636175	NFUZZYOZKRTIJQ-OLZOCXBDSA-N	216.324	4.302	0	1	BIAF	
Cc1ccc(/C=C/c2cccc(F)c2)cc1	136937600	SSSMESAZOJHITE-MDZDMXLPSA-N	212.267	4.305	0	1	BIAF	
CC1=CC[C@H]([C@H](C)CCNc2ccccn2)CC1	49088865	POTIBXZQLPIOEX-CABCVRRESA-N	244.382	4.266	0	1	BIAF	
C[C@H]1CC[C@@H]2C[C@@]3(OC2(C)C)[C@@H](C)CC[C@H]13	100780087	GXMJXGUEPXEOGR-RLPMIEJPSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC1=C[C@H]2C(C)(C)CCC[C@]2(C)C(=O)CC1	13311168	XZULADJUPYURTL-WFASDCNBSA-N	220.356	4.128	0	1	BIAF	biogenic
CCCc1cccc([C@@H]2CCCN(CCC)C2)c1	13738273	SXCBTZZPBYWDRW-QGZVFWFLSA-N	245.410	4.229	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@@](C)(C[C@@H]12)O3	15153727	GGAOJWVHWUKGNQ-YTFOTSKYSA-N	222.372	4.016	0	1	BIAF	biogenic
C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@H]3C)C2(C)C	103268556	UIDUJXXQMGYOIN-BUCHIQEDSA-N	206.373	4.351	0	1	BIAF	biogenic
CC/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN21	15272696	XWQTZZRSURTNFY-BKBHSOPASA-N	235.415	4.386	0	1	BIAF	
C/C1=C\CO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1	38674119	HOKZKIGIBSWAKP-RKIJOGDYSA-N	222.372	4.328	0	1	BIAF	
CCC(C)(C)OC(=O)C1=CC[C@@H](C(C)C)CC1	14588920	ODJNPQQFADHHKB-GFCCVEGCSA-N	238.371	4.101	0	1	BIAF	biogenic
C/C1=C\CC(C)(C)C[C@@H](O)C/C(C)=C/CC1	14764715	AKGDUZYRIHUKMK-OZYJHPDRSA-N	222.372	4.230	0	1	BIAF	
CC1(C)C2C[C@@H]3C[C@H](C2)CC1(N1CCCCC1)C3	95562360	ORMSTPJKLLLGII-KWOWKCNFSA-N	247.426	4.077	0	1	BIAF	
O=C(c1coc2ccc(Cl)cc12)C1CCCC1	587277820	DLNZLPQFXNYKED-UHFFFAOYSA-N	248.709	4.459	0	1	BIAF	
O=C1CCCCC/C=C\C/C=C\C/C=C\CCO1	149756655	HFYIXBSONTUQFE-YVPQVEMHSA-N	248.366	4.333	0	1	BIAF	
C/C1=C\CC/C(CO)=C/CC(C)(C)/C=C/C1	238758641	LLNVHSDAWLZFEV-MXWNKCBNSA-N	220.356	4.008	0	1	BIAF	
C[C@@H]1CC[C@](C)([C@@H](C)F)O[C@@H]1CC=CCl	2356482491	MWZMYOKZAZMTRP-DDHJBXDOSA-N	234.742	4.061	0	1	BIAF	
CC1=CCC(C)(C)C[C@H]2C[C@]2(C)C(=O)CC1	2356697518	JKPHAPPVNYODTG-WFASDCNBSA-N	220.356	4.128	0	1	BIAF	
CCC[C@@H](C)CCC[C@H](C)C[C@@H](C)C(=O)OC	141669650	AJUPMLAMFDCXCY-HZSPNIEDSA-N	242.403	4.428	0	1	BIAF	
CC1=CCC[C@H](C)C=CC(C)(C)[C@@H](O)CC1	2356540070	LDRHZUHCJRKJBQ-KBPBESRZSA-N	222.372	4.086	0	1	BIAF	
CC1=CC[C@]23[C@H]1[C@H]2[C@@H](C(C)C)CC[C@H]3C	59206760	XUEHVOLRMXNRKQ-RYPNDVFKSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
COC(=O)CCCC[C@H](C)CCCC(C)C	238777108	JTWLXNNSKYAPAD-ZDUSSCGKSA-N	228.376	4.182	0	1	BIAF	
C(=C/c1cnc2ccccc2c1)\c1ccccc1	3832235	OHHPAEZEBAYVPW-ZHACJKMWSA-N	231.298	4.405	0	1	BIAF	in-vivo
O=C1C[C@H]2CCC[C@@](Sc3ccccc3)(C1)C2	29415190	CBFKFGACXSIJNZ-DOMZBBRYSA-N	246.375	4.071	0	1	BIAF	
CC(C)CC1=C[C@H](C)C[C@H]1C(=O)c1ccoc1	14611751	GSSOFUKKBNSDGI-SMDDNHRTSA-N	232.323	4.091	0	1	BIAF	biogenic
Cc1cccc2nc(/C=C/c3ccsc3)[nH]c12	587025828	OKYOIUYMQVEXJG-AATRIKPKSA-N	240.331	4.103	0	1	BIAF	
CC1=C[C@H]2Cc3ccoc3C(C)(C)[C@@H]2CC1	1616745	DIPYJSWOBDKTRL-QWHCGFSZSA-N	216.324	4.086	0	1	BIAF	biogenic
c1ccc2ncc(-c3c[nH]c4ccccc34)cc2c1	13737696	BJQHKICYZOBROI-UHFFFAOYSA-N	244.297	4.383	0	1	BIAF	biogenic,in-vivo
Oc1cccc(-c2ccc(-c3ccoc3)cc2)c1	49088327	WZSNLNMGRLTJIP-UHFFFAOYSA-N	236.270	4.319	0	1	BIAF	
C[C@H]1CC[C@@]2(C)[C@@]3(C)C[C@H]4[C@@H](C[C@@H]13)[C@]42C	257625698	XPWRIXBORAHMCD-SQGICHGQSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
C[C@@H](c1cccc([C@H](C)C2CC2)c1O)C1CC1	1772598726	YQFWHDDAFGBFCC-GHMZBOCLSA-N	230.351	4.419	0	1	BIAF	
CCO[C@H]1CC[C@@](C)(c2ccc(C)cc2)C1(C)C	238773643	FKQTYPVJNQCQCR-RDJZCZTQSA-N	246.394	4.478	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(C)cc(C)c2[nH]1	586892197	VFMMRIQREDXBCQ-XHDPSFHLSA-N	228.339	4.083	0	1	BIAF	
CCC1=C(c2ccc(O)cc2)Cc2ccccc21	26272737	YHERXNABCBWFEL-UHFFFAOYSA-N	236.314	4.269	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(Cl)cc2[nH]1	586892066	TUCYBURAHSEWJU-TVQRCGJNSA-N	234.730	4.120	0	1	BIAF	
C/C=C/Oc1ccc(Oc2ccccc2)cc1	29319776	KKTPQXVGMVYVTB-SWGQDTFXSA-N	226.275	4.391	0	1	BIAF	
C1=C(c2nc3cc4ccccc4cc3[nH]2)CCC1	586883143	HNOHAROGCGZXIH-UHFFFAOYSA-N	234.302	4.283	0	1	BIAF	
CCCC(=CCOC(C)=O)CCC=C(C)CC	2356614139	ISHQRKMKELCTNC-UHFFFAOYSA-N	238.371	4.413	0	1	BIAF	
CCCC[C@H](C)C[C@@]1(CC)C=C(CC)C(=O)O1	2356808563	YYBMIOQEIYNNDP-WFASDCNBSA-N	238.371	4.245	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]12CC[C@H](C)C(=O)C2	33830438	HGEHVVBKUMPQRX-PWNZVWSESA-N	222.372	4.064	0	1	BIAF	biogenic,in-vitro
C1=C[C@H]2C[C@@H]1C[C@@H]2c1cc2c3c(cccc3n1)CC2	587214783	YTFKPILVMAACOP-ZLDLUXBVSA-N	247.341	4.013	0	1	BIAF	
CC(=C[C@@H]1CC[C@H](C)[C@@H]2C1=C(C)C[C@@H]2C)C(=O)O	2356358381	OUWXZGMEFZQYEK-NUZBWSBOSA-N	248.366	4.036	0	1	BIAF	
CCCC[C@@H]1CC[C@@H]2CCCC[C@@]23CCCN13	2356499321	ARTIWNYIINGTLF-ARFHVFGLSA-N	235.415	4.364	0	1	BIAF	
Fc1ccc2cnc(-c3ccccc3)cc2c1	61968986	MSGPKLNWYKHWTG-UHFFFAOYSA-N	223.250	4.041	0	3	BIAF	
CC1=C[C@@H]2C(C)(C)CCC[C@]2(C)C(=O)CC1	13311166	XZULADJUPYURTL-DOMZBBRYSA-N	220.356	4.128	0	1	BIAF	biogenic
Cc1ccc2c(c1)OC(C)(C)CCC[C@@H]2C	15153312	QULTWZAMEKZDET-LBPRGKRZSA-N	218.340	4.440	0	1	BIAF	biogenic
c1cc2c3c(c4c(nc3c1)CCC[C@@H]4C1CC1)CC2	587214876	FFEKHRVDVUUSEH-CYBMUJFWSA-N	249.357	4.163	0	1	BIAF	
CC1(C)CC(=O)C[C@@]2(C)[C@H]1CC[C@@H]1C=CCC[C@H]12	2356805937	VLBMJAJQQGEDLZ-PWXKEOIMSA-N	246.394	4.374	0	1	BIAF	
CC1=C2C[C@@](O)(C(C)C)CC[C@]2(C)CCC1	15209444	DVNBUBRLFDGNRU-LSDHHAIUSA-N	222.372	4.064	0	1	BIAF	biogenic
CC1=CCO[C@@]2(C)CCCC(C)(C)[C@H]2CC1	154329465	HOKZKIGIBSWAKP-HIFRSBDPSA-N	222.372	4.328	0	1	BIAF	
CCCC1(c2nc3cc(C)cc(F)c3[nH]2)CCC1	586877814	QUVZWTHIVJNCKA-UHFFFAOYSA-N	246.329	4.232	0	1	BIAF	
CCC[C@@H]1CCc2c1nc1cccc3c1c2CC3	587212632	CLOODOSHMGEXEL-GFCCVEGCSA-N	237.346	4.163	0	1	BIAF	
CC1=CC[C@H](C(C)(C)OC(=O)C(C)(C)C)CC1	1857748631	DKJCIGQIZVGGEU-LBPRGKRZSA-N	238.371	4.101	0	1	BIAF	
C/C(=C/CO)CC/C=C(\C)CCCC(C)C	145827574	MLNZDKSOEQLQOL-PVMFERMNSA-N	224.388	4.478	0	1	BIAF	
C1CC[C@@H](C[C@@H](C2CCCC2)C2CCC2)NC1	1772588109	QRXKEUKZNTXUSK-HOTGVXAUSA-N	235.415	4.125	0	1	BIAF	
CCC(=O)[C@H](C)CC=CC=Cc1ccccc1	2356393703	QCRQTOJPDNPERU-CQSZACIVSA-N	228.335	4.261	0	1	BIAF	
CCCCN(CC)Cc1csc(C)c1CC	6895150	TYZFIPNFGLYBSH-UHFFFAOYSA-N	239.428	4.241	0	1	BIAF	
C1CC[C@H]2[C@@H](C1)C[C@]13CC[C@H](CC[C@@H]21)C3	64624224	BRIUXPNFDNMNPK-YYFQZIEXSA-N	204.357	4.393	0	1	BIAF	in-vitro
C[C@H]1CCC=C2C=C[C@H]3[C@H](C3(C)C)[C@@]21C	70455022	UDSKJUQXHRQDLY-MUYACECFSA-N	202.341	4.191	0	1	BIAF	biogenic,in-vitro
CCCC/C=C/c1nc2ccc(C)c(C)c2[nH]1	587965283	JCVHBGGNCDHXDZ-BQYQJAHWSA-N	228.339	4.383	0	1	BIAF	
CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1	28645492	DMPGKIZUXVPBRQ-USXIJHARSA-N	243.394	4.055	0	1	BIAF	
CCCCC[C@@H]1CC(=O)c2cc(C)cc(C)c2O1	95553471	XNWNNJJODJLOIU-CYBMUJFWSA-N	246.350	4.218	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@H]1C[C@@H]1[C@@H](C)CC[C@H]12	100196358	XAAMMPKFMNZIIC-VNUKXSOBSA-N	204.357	4.415	0	1	BIAF	in-vitro
CC1=CC[C@@H](C2=CCC[C@H]([C@@H](C)O)C2)C1(C)C	64624693	KKFBUXJYSHZSPC-IPYPFGDCSA-N	234.383	4.086	0	1	BIAF	in-vitro
CC1=C[C@H]2[C@H](C(C)C)CC[C@H](C)[C@H]2C=C1	2356449502	PAYPBTPGBHRBLY-XQLPTFJDSA-N	204.357	4.437	0	1	BIAF	
CC1=C2C[C@](O)(C(C)C)CC[C@@]2(C)CCC1	15209442	DVNBUBRLFDGNRU-CABCVRRESA-N	222.372	4.064	0	1	BIAF	biogenic
C[C@H]1CCC[C@H]2CC[C@H]3[C@H](C3(C)C)[C@]12C	196557768	MKGHZTWCWRGKCY-XOBFJNJYSA-N	206.373	4.495	0	1	BIAF	
CC1=C[C@@]23CC[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	231206583	RXIZECQHNGXURN-UKTARXLSSA-N	204.357	4.415	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1	586892702	VOHRODBXTBXRMJ-ABAIWWIYSA-N	228.339	4.083	0	1	BIAF	
CCCNc1c(C)c(C)c2c(c1C)CC(C)(C)O2	13652149	NJXMKVKFRIOUPN-UHFFFAOYSA-N	247.382	4.147	0	1	BIAF	
CC[C@@H]1C[C@H](C[C@@H](C)CCCC(C)C)OC1=O	15213109	ULLOYADYWAAQIV-MJBXVCDLSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
CC(C)=CCO[C@@H]1C=C(C)CC[C@H]1C(C)C	2356331437	YAQKDQSHCCLFBV-LSDHHAIUSA-N	222.372	4.350	0	1	BIAF	
CC[C]1C=CN(Cc2cccc(Cl)c2)C=C1	2356858080	HZFAYSQQMJBGPQ-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
C/C1=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC1	33838531	RHCTXHCNRLCYBN-LDKNCKFKSA-N	222.372	4.086	0	1	BIAF	
C1CC[C@H]2[C@@H]3CC[C@@H]4CC[C@]3(C4)C[C@H]2C1	2356347085	BRIUXPNFDNMNPK-ZSAUSMIDSA-N	204.357	4.393	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@@]3(C)[C@H]4CC[C@@]2(C)[C@H]1[C@H]43	2356519116	NWDUCLMBPRZYPD-VMPUKSAESA-N	204.357	4.105	0	1	BIAF	
CC(C)=CCC[C@@]1(C)[C@H]2CC[C@]1(C)C(=O)C2	13382832	UTVLNNVHVYZXEC-AEGPPILISA-N	220.356	4.128	0	1	BIAF	
CC1=CC[C@@H](C(C)C)[C@@H]2C[C@H](C)C=C[C@@H]12	238742732	PYCWBHCVLPCBTJ-UNQGMJICSA-N	204.357	4.437	0	1	BIAF	
C[C@H]1CC[C@H]2C[C@@]3(OC2(C)C)[C@H](C)CC[C@H]13	238748005	GXMJXGUEPXEOGR-GGAZOKNXSA-N	222.372	4.016	0	1	BIAF	
Cc1cc(Cl)cc2nc(C=C3CCC3)[nH]c12	587964533	BMHGUQNIRBGIIK-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
CCCC/C=C\c1nc2cc(F)cc(F)c2[nH]1	587965640	ODTVOTMFFMYXFB-WAYWQWQTSA-N	236.265	4.045	0	1	BIAF	
CC(=O)[C@H](C)/C=C/[C@@H]1C(C)=CC[C@H](C)C1(C)C	14593504	IUOXRAKIPNECTH-OORZATOQSA-N	234.383	4.396	0	1	BIAF	
CC(C)=CC=C[C@]1(C)C=Cc2cc(O)ccc2O1	2356616085	RQEGIKHRXWWLPX-MRXNPFEDSA-N	242.318	4.079	0	1	BIAF	
CC1=CC[C@@H](C(C)(C)O)CC(C)=CCCC1	2356710770	STWQQTUXRXIZCD-CQSZACIVSA-N	222.372	4.230	0	1	BIAF	
CCCCCC(=O)OC(C)(C)Cc1ccccc1	95618200	IRKDZQZMTAKZKQ-UHFFFAOYSA-N	248.366	4.131	0	1	BIAF	endogenous,in-man
CO[C@]1(C=C(C)C)C[C@@H](C)c2ccc(C)cc2O1	166769023	MHULAAUFJDXVSC-CJNGLKHVSA-N	246.350	4.190	0	1	BIAF	
CC(C)=C1CC[C@@H]2CC(=O)C[C@@H](C)[C@]2(C)C1	2356479397	OHQDWVUKAYOFSL-KYOSRNDESA-N	220.356	4.128	0	1	BIAF	
C1=CCN(C2(c3ccccc3)CCCCC2)CC1	3799433	LAGQRENRTSANDN-UHFFFAOYSA-N	241.378	4.108	0	1	BIAF	
Clc1cccc2c1CC/C2=C\c1cccnc1	13610816	OAISOHCDZRMGCP-FMIVXFBMSA-N	241.721	4.222	0	1	BIAF	in-vivo
COc1ccc(-c2ccc3ccc(C)nc3c2)cc1	28823063	NCNHXSMXZZAGHM-UHFFFAOYSA-N	249.313	4.219	0	1	BIAF	in-vivo
CS[C@@H]1C=C(C(C)C)CC[C@@]1(C)SC	5715514	HDMDTBNXVLZBIK-VXGBXAGGSA-N	230.442	4.216	0	1	BIAF	
C[C@@H]1CC(c2cccnc2)=Cc2ccccc21	13684529	HIOBIABFPPEMPT-GFCCVEGCSA-N	221.303	4.129	0	1	BIAF	in-vivo
CC(C)(C)c1cc2ccccc2c(=S)o1	98081848	ATQLLRZTUGXNHG-UHFFFAOYSA-N	218.321	4.460	0	1	BIAF	
C/C=C(\C)CC[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238777818	FTAWJNHMGAAZDD-AHSSINCXSA-N	204.357	4.415	0	1	BIAF	
Fc1ccc2cc(-c3ccccc3)ncc2c1	61968976	ZYAXWDOJTGEZFO-UHFFFAOYSA-N	223.250	4.041	0	3	BIAF	
CC(C)=CCC[C@H](C)CCC/C(C)=C\CO	13538797	XOTVPLZGIIGSKR-XFNCEPBJSA-N	224.388	4.478	0	1	BIAF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OCC[C@@H]12	39310528	YPZUZOLGGMJZJO-VDERGJSUSA-N	236.399	4.408	0	1	BIAF	
CC[C@@H]1CCCc2nc3cccc4c3c(c21)CC4	587215688	RMTSEOKJXSQBBB-LLVKDONJSA-N	237.346	4.163	0	1	BIAF	
CC1=Cc2nc3cccc4c3c(c2[C@H](C)C1)CC4	587215485	PCIBOQOEISXURZ-LLVKDONJSA-N	235.330	4.244	0	1	BIAF	
CCC[C@@H](C)CCC[C@H](C)CCC(=O)OC	2356801189	QLXCWEGEEQYBBE-OLZOCXBDSA-N	228.376	4.182	0	1	BIAF	
C=CCc1ccc(OCCCCCC)c(OC)c1	114121716	MNXDNTVRAJQSAP-UHFFFAOYSA-N	248.366	4.383	0	1	BIAF	
CC(=O)[C@@]12CCC[C@@]1(C)CC[C@H](C(C)C)C2	238762467	PUQRTRWMWYNMDM-KKUMJFAQSA-N	222.372	4.208	0	1	BIAF	
Cc1ccc2[nH]c3c(C)ccc(F)c3c2c1	653688940	BPPRJNVEHXIEOM-UHFFFAOYSA-N	213.255	4.077	0	1	BIAF	
CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@H](O)C1	2356669003	JJTAPKJBNBBXRN-HUUCEWRRSA-N	220.356	4.006	0	1	BIAF	
CC1=CC[C@@H]2[C@H]([C@@H]3C1=CC[C@H]3C)C2(C)C	2356788580	XIRNDKAPRNNOGW-RUZUBIRVSA-N	202.341	4.191	0	1	BIAF	
CC1(C)CCC[C@]2(C)[C@H]3C[C@@H]4[C@H]([C@@H]31)[C@@]42C	103546091	WCEIQUQVIOGRBF-RWBGOSSDSA-N	204.357	4.105	0	1	BIAF	biogenic,in-vitro
CC(C)CCC[C@]1(C)CCc2c(O)cccc2O1	220751180	JBXKETSUPTYBFR-MRXNPFEDSA-N	248.366	4.302	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)[C@@H](C)CCC[C@@H]1C2	15219998	LCYZOSVRKHROOX-ZOWXZIJZSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
C[C@@H]1CC[C@H]2OC(C)(C)[C@H]3CC[C@@]2(C)[C@H]1C3	2356372863	NVADVJRRZSUKPI-KDBYPZKRSA-N	222.372	4.016	0	1	BIAF	
CC1=C(CC[C@@H](C=O)C(C)C)CCC[C@H]1C	14772479	MRKIRDULLMOOLF-DOMZBBRYSA-N	222.372	4.374	0	1	BIAF	biogenic
CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)OCC[C@H]12	100781169	YPZUZOLGGMJZJO-UGQVUOCMSA-N	236.399	4.408	0	1	BIAF	endogenous,in-man
CCCCOC/C=C(\C)CCC=C(C)C	113647357	NHCQMVNKPJAQJZ-GXDHUFHOSA-N	210.361	4.496	0	1	BIAF	
CC(C)=CCCC(C)=CCCC(C)=CCNC=O	2356470139	PDBXISFZFHLDEE-UHFFFAOYSA-N	249.398	4.152	0	1	BIAF	
CC[C@@]1(C)Cc2occ(C)c2C(=O)[C@H]1C(C)C	2356661029	QUQIBYMETMROHZ-HIFRSBDPSA-N	234.339	4.015	0	1	BIAF	
C[C@H]1CCCCCCC[C@H](O)c2cccc(n2)C1	5159271	FPDSMLMTMDHJQT-BBRMVZONSA-N	247.382	4.038	0	1	BIAF	biogenic
Cc1cc(Cl)cc2c(N)c(C(C)(C)C)[nH]c12	587625955	AHVZJNSZCTVNEC-UHFFFAOYSA-N	236.746	4.009	0	1	BIAF	
Fc1ccc(Nc2nccc3ccccc23)cc1	1173797755	ZHHASPQHVDOHBL-UHFFFAOYSA-N	238.265	4.118	0	1	BIAF	
CC(C)CC(=O)C[C@@H](C)CCCc1ccoc1	2356473080	RWBSGDJWSYAYFG-ZDUSSCGKSA-N	236.355	4.244	0	1	BIAF	
CC(=O)CC[C@@H](c1ccc(C)cc1)C(C)C	13375353	JEPAXNFSAHIYJD-OAHLLOKOSA-N	218.340	4.104	0	1	BIAF	biogenic
CC1(C)CC=C[C@]2(C)c3occc3CC[C@@H]12	2356635916	OGUNAFGVZKVMOI-WFASDCNBSA-N	216.324	4.086	0	1	BIAF	
c1ccc2c(c1)[C@H]1CCCC[C@@]21N1CCCCC1	13777941	YSXPXBOBMSADAA-IAGOWNOFSA-N	241.378	4.039	0	1	BIAF	
Oc1c([C@@H]2C=CCCC2)ccc2ccccc12	49807466	VTQZOKDEMSUXLB-GFCCVEGCSA-N	224.303	4.369	0	1	BIAF	
C/C=C/C=C/c1nc2ccccc2n2cccc12	169340774	KCQWDKZLVDYWHN-CRBCFSCISA-N	234.302	4.077	0	1	BIAF	
C/C1=C/CC/C(C)=C/C[C@H](C(C)(C)N)CC1	169357458	FMELZXAKSAUHLF-WBTUNLPDSA-N	221.388	4.197	0	1	BIAF	
Cc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214348	SHRJRHRBGKDEKP-UHFFFAOYSA-N	245.325	4.309	0	1	BIAF	
CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)O	14822931	DIAZWOPBMLFNHA-AAVRWANBSA-N	214.393	4.246	0	1	BIAF	
CCCCC/C=C/CCCCCCCO	33839346	USXIHYYSGSBNAK-VOTSOKGWSA-N	212.377	4.456	0	1	BIAF	
CC(C)CCC[C@]1(C)CCc2cc(O)ccc2O1	220737795	IGHJAWFSPCPFFM-MRXNPFEDSA-N	248.366	4.302	0	1	BIAF	
CC1CCN(CCCCCc2ccccc2)CC1	26291611	UKNHUIXLSVIRTO-UHFFFAOYSA-N	245.410	4.131	0	1	BIAF	
c1ccc(-c2c[nH]c(C3CCCCC3)n2)cc1	40424419	HIDSDCPRZWFCEA-UHFFFAOYSA-N	226.323	4.124	0	1	BIAF	
CC1=CC[C@H](C2=CC[C@H](C(C)(C)O)CC2)C1(C)C	64624744	YDECBIMWSQLJGP-LSDHHAIUSA-N	248.410	4.476	0	1	BIAF	in-vitro
CC1=CCC2=C1[C@H]1[C@H](CC[C@H]2C)C1(C)C	104368006	YBLUUFTVJWBMRJ-LJWDBELGSA-N	202.341	4.335	0	1	BIAF	in-man
CC(=O)[C@@H]1CCC(C)=C1c1occc1C(C)C	157438781	MMNMYKIFFAFENP-ZDUSSCGKSA-N	232.323	4.176	0	1	BIAF	
CC1(C)CCC[C@]2(C)O[C@@H](c3ccoc3)C[C@@H]12	13359321	STADREBSZNDZTL-IPYPFGDCSA-N	234.339	4.326	0	1	BIAF	biogenic
CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)OC=O	14822939	ZHNKUABLESCWOF-KBUPBQIOSA-N	242.403	4.427	0	1	BIAF	
CCCC[C@@H](C)CCC[C@H](C)CCC(=O)O	33820178	JJPHRFRFAKPCKZ-OLZOCXBDSA-N	228.376	4.484	0	1	BIAF	
CC1(C)CC=CC2=Cc3occc3C=C1C2	14713303	JKYQZVRIQNFMHF-UHFFFAOYSA-N	212.292	4.436	0	1	BIAF	biogenic
C/C1=C/C[C@H](C(C)(C)N)CC/C(C)=C/CC1	38812977	FMELZXAKSAUHLF-NCUXMUJLSA-N	221.388	4.197	0	1	BIAF	
Cc1cc(O)c2c(c1)O[C@@H](C)C1=C2C[C@@H](C)CC1	2356372387	DDXORDFHAMKCPA-ONGXEEELSA-N	244.334	4.055	0	1	BIAF	
CC1=C[C@H]2C[C@H](C)[C@]1(C)CCc1ccoc12	14612099	ONWLIEGVFPRFSF-CORIIIEPSA-N	216.324	4.302	0	1	BIAF	
C[C@H]1CC[C@@]2(C)[C@@H](C)c3ccoc3C[C@@]12C	15194534	NGSKTZPAGBXNRL-GVARAGBVSA-N	218.340	4.382	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C	100780045	DJAYTQZJAJXFDU-KSTCHIGDSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@@H](C)[C@@H]2[C@@H]13	238767157	OLQIEHMOJCVFRY-KYFQHEKYSA-N	206.373	4.351	0	1	BIAF	
CC1=CC[C@H]2C[C@@H]3[C@H](C)CC[C@@]13C2(C)C	85615026	KVQOADNSNSUAJT-CQROYNQRSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC(C)=CCC[C@@]1(C)O[C@@]2(C)CC[C@@H]1[C@H]2C	238751048	RUTFUDNLIVHTDN-APIJFGDWSA-N	222.372	4.327	0	1	BIAF	
CC1=CCCC(C)=C[C@H](O)C(C)(C)C=CC1	2356611426	WSLMZQPHUIKFIL-AWEZNQCLSA-N	220.356	4.006	0	1	BIAF	
Cc1cc2c(C)coc2c2c1CCC[C@H]2C	15212855	LBXSOZAXYXJJLL-SECBINFHSA-N	214.308	4.489	0	1	BIAF	biogenic,in-vitro
CC1=CC[C@]23[C@@H](C)CC[C@@H](C(C)C)[C@H]2[C@@H]13	100232136	XUEHVOLRMXNRKQ-SBJFKYEJSA-N	204.357	4.271	0	1	BIAF	in-man
Fc1ccc2c(c1)CCCC21CCCCC1	103192213	NWUBSYNAGDVSQQ-UHFFFAOYSA-N	218.315	4.364	0	1	BIAF	
Cc1ccc([C@]2(C)CCc3ccccc32)s1	238744852	OHKNUXRJKGWLDH-OAHLLOKOSA-N	228.360	4.309	0	1	BIAF	
C[C@H]1C[C@@H](C)[C@]23C=CC(C)(C)[C@@]12CCC3	2356671125	OMYGMBHZOZFBFI-PAPYEOQZSA-N	204.357	4.415	0	1	BIAF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@]2(C)C1	238754923	DARGZAMDZQGEGE-SNPRPXQTSA-N	222.372	4.208	0	1	BIAF	
CC[C@H](C)c1nc2cc(Cl)cc(Cl)c2[nH]1	587955021	FECCIGSXGZVZBO-LURJTMIESA-N	243.137	4.383	0	1	BIAF	
CCCN1CC[C@H](c2cccc3ccccc23)C1	26492745	JPGGRFYDEHKZFB-HNNXBMFYSA-N	239.362	4.039	0	1	BIAF	in-vivo
CC1(C)CCC[C@]2(C)[C@H]3C[C@@H]4[C@H]([C@@H]31)[C@]42C	100195842	WCEIQUQVIOGRBF-SONOJGRGSA-N	204.357	4.105	0	1	BIAF	in-vitro
c1ccc2c(c1)CC[C@@H]1[C@H](c3ccsc3)[C@H]21	27985736	LFQRCKYTAFAFTL-QLFBSQMISA-N	226.344	4.192	0	1	BIAF	
C[C@H]1/C=C\CC/C=C/C=C\C/C=C\CCC(=O)O1	238735730	MAFNFUUZLCIVCY-VXVSMLSDSA-N	246.350	4.107	0	1	BIAF	
CC[C@@H](C)c1nc2cc(Cl)cc(Cl)c2[nH]1	587955024	FECCIGSXGZVZBO-ZCFIWIBFSA-N	243.137	4.383	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@@H]([C@H]3C1=CC[C@@H]3C)C2(C)C	100780068	KDDAGEWDPAMROQ-YRASXDPISA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CC(C)[C@]12CC[C@@H](C)[C@H]3CC[C@@](C)(C[C@H]31)O2	2356639619	WNZXPDXXLQCXHX-ARILJUKYSA-N	222.372	4.016	0	1	BIAF	
Cc1cccc(-c2cc3ccc(C)cc3c(N)n2)c1	58591923	TYXNKRCOZVOUNB-UHFFFAOYSA-N	248.329	4.101	0	1	BIAF	
C1=C[C@H]2C[C@H]1C[C@H]2c1cc2c3c(cccc3n1)CC2	587214774	YTFKPILVMAACOP-CORIIIEPSA-N	247.341	4.013	0	1	BIAF	
CC(C)=CC[C@@H]1N[C@H](c2ccoc2)CC[C@@H]1C	34556680	WUDDGBDUMAQJQV-QEJZJMRPSA-N	233.355	4.065	0	1	BIAF	
FC(F)(F)c1ccc2c3c([nH]c2c1)CCCC3	53299117	USUOUWYNGKOGQP-UHFFFAOYSA-N	239.240	4.066	0	1	BIAF	
Fc1cccc(Nc2ccnc3ccsc23)c1	96937303	DUDUFLYZHXZSNO-UHFFFAOYSA-N	244.294	4.179	0	1	BIAF	
C[C@@H]1CC[C@@H]2CCC3=C(C(=O)O)CC[C@@]31C2(C)C	238758490	HZJCTVZGABWKAW-UVWXRNBGSA-N	248.366	4.014	0	1	BIAF	
C[C@@H]1[C@@H]2CC[C@]1(C)[C@]1(C)CC[C@@H](C)C[C@@H]1O2	2356347567	IZGCNPIQWCRGSF-SPJHXALWSA-N	222.372	4.016	0	1	BIAF	
CC(C)=CCC[C@]1(C)CCC[C@@H](C)[C@H]1C=O	14694129	VWOHYEGRTUNEJL-RBSFLKMASA-N	222.372	4.374	0	1	BIAF	biogenic
Oc1c(Cc2cccs2)ccc2ccccc12	27202378	HPJGETYZSVQVEO-UHFFFAOYSA-N	240.327	4.198	0	1	BIAF	
CCCCCCc1ccc(C2=NCCS2)cc1	1772619582	RVHBKBVVCAMLRJ-UHFFFAOYSA-N	247.407	4.303	0	1	BIAF	
C[C@@H]1CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C	2356489090	JJTQQGNEXQKQRF-HVNMYJMUSA-N	206.373	4.495	0	1	BIAF	
CC(C)[C@H]1CCc2nc3cccc4c3c(c21)CC4	587215605	QZDGYUYUOGHOMM-GFCCVEGCSA-N	237.346	4.019	0	1	BIAF	
COc1c2c(c(C)c3c(C)coc13)[C@H](C)CCC2	1571780	UEDLZOGZBHTJJV-SECBINFHSA-N	244.334	4.498	0	1	BIAF	biogenic
CC(C)=CC/C=C(\C)[C@@H]1CC=C(C)[C@@H](O)C1	13377625	JJTAPKJBNBBXRN-KWMLIXQSSA-N	220.356	4.006	0	1	BIAF	
CC[C@@H](C)CCCCCCCCCO	14591153	PVVKVEDVVCORDX-CYBMUJFWSA-N	200.366	4.146	0	1	BIAF	biogenic
CC1(C)CC=C[C@]2(C)[C@H]3CC[C@]2(C)C[C@H]31	70451252	KDCDEJOGNTYMEQ-CTHBEMJXSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
C1=C(CCc2ccccc2)COc2ccccc21	1772588672	JDCYRLXBMQISAR-UHFFFAOYSA-N	236.314	4.095	0	1	BIAF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C)=C[C@H]1O	13377382	ZOYAMQNIYAMHTE-RRFJBIMHSA-N	222.372	4.086	0	1	BIAF	biogenic
C[C@@H]1CC[C@@H]2[C@@]1(C)C[C@@H]1CC[C@@]2(C)OC1(C)C	2356560930	KCGWGLXQHUVIOD-HDNYOTOHSA-N	236.399	4.406	0	1	BIAF	
CC(C)[C@@]12CC[C@@H](C)[C@H]3CC[C@@](C)(C[C@H]31)O2	2356639622	WNZXPDXXLQCXHX-ZSAUSMIDSA-N	222.372	4.016	0	1	BIAF	
c1ccc2cc(C3CCCCC3)ncc2c1	34485016	LOEXEHUUJPMAPF-UHFFFAOYSA-N	211.308	4.283	0	3	BIAF	
Clc1cc(Cl)c2[nH]c(C3CCC3)nc2c1	586884560	PVMKYMWXUXHAPJ-UHFFFAOYSA-N	241.121	4.137	0	1	BIAF	
C[C@H]1CCc2nc3cccc4c3c(c2[C@@H]1C)CC4	587215980	XOTLJRIOMQUGEI-WDEREUQCSA-N	237.346	4.019	0	1	BIAF	
Cc1ccc(CC2=CC[C@@H](C)CC2)cc1	43335172	ZAORAXWPYXPIPN-CYBMUJFWSA-N	200.325	4.284	0	1	BIAF	
Clc1cccc2c1CC/C2=C/c1cccnc1	100056338	OAISOHCDZRMGCP-XFXZXTDPSA-N	241.721	4.222	0	1	BIAF	in-vivo
CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C	100780041	DJAYTQZJAJXFDU-ITGHMWBKSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CC1(C)CC=C[C@@]2(C)[C@H]3CC[C@@]2(C)C[C@H]31	2356354464	KDCDEJOGNTYMEQ-NEBZKDRISA-N	204.357	4.415	0	1	BIAF	
Clc1ccccc1[C@H]1CC[C@H]2CCCCN21	26730603	FCDJIMAQDKBYMB-BXUZGUMPSA-N	235.758	4.029	0	1	BIAF	
CC1=CC=C[C@@]2(C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C	86022521	MOKVGUFJAMQBQM-XFMPKHEZSA-N	202.341	4.191	0	1	BIAF	
CCC[C@H]1CCc2c1nc1cccc3c1c2CC3	587212633	CLOODOSHMGEXEL-LBPRGKRZSA-N	237.346	4.163	0	1	BIAF	
CCCCC[C@H](O)CC[C@@H](C)CCC	14591146	OQNUQRJLHHBVTR-STQMWFEESA-N	200.366	4.144	0	1	BIAF	
Cc1ccc(-c2ccc(-c3ccccn3)nc2)cc1	26815567	RHUGEEIIMYXFOO-UHFFFAOYSA-N	246.313	4.119	0	1	BIAF	
CCCCCc1nc2ccccc2n2cccc12	28639534	ZUGORISGAKVZEM-UHFFFAOYSA-N	238.334	4.220	0	1	BIAF	
CCCCCC=C[C@@H]1C=CCC[C@H]1C(C)=O	2356379112	IMHIJGMIQCMEIW-CABCVRRESA-N	220.356	4.294	0	1	BIAF	
CC(C)c1ccc(NC2=NCCCCS2)cc1	82052431	BPZIGGTWYYMIKK-UHFFFAOYSA-N	248.395	4.105	0	1	BIAF	
CC1=C2C(=C(C)CC[C@@H]3[C@H]2C3(C)C)C=C1	85739423	DUHPRWZONNFGFL-TZMCWYRMSA-N	200.325	4.255	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@@H](C(C)C)CC[C@]2(C)[C@H]13	100899689	VLXDPFLIRFYIME-KHMAMNHCSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
CC1=CCC(C)(C)C[C@H]2C[C@@]2(C)C(=O)CC1	2356697516	JKPHAPPVNYODTG-SWLSCSKDSA-N	220.356	4.128	0	1	BIAF	
COc1c(Cc2ccccc2)ccc2ccccc12	27197317	ZFZSMCIZARXSOV-UHFFFAOYSA-N	248.325	4.439	0	1	BIAF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]23C=C[C@@H](C)[C@@H]2[C@@H]13	238741176	DFBLVEBCAFIEDH-KYFQHEKYSA-N	204.357	4.127	0	1	BIAF	
Cc1[nH]c2cccc(F)c2c1-c1ccccc1F	587634163	CGTZHVCVQURAST-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CCCCC/C=C\C/C=C\C/C=C\CO	34612299	SDHMNCFOUZBWRO-QNEBEIHSSA-N	208.345	4.008	0	1	BIAF	
CC[C@@H]1C[C@@H]2C[C@]2(C)[C@@]1(C)CCC=C(C)CO	2356528464	ZORWFQRPLWATCP-WCVJEAGWSA-N	236.399	4.168	0	1	BIAF	
Cc1ccc(C(C)C)c(Cc2ccoc2)c1	14824221	LCIRMHKXBHDOLU-UHFFFAOYSA-N	214.308	4.302	0	1	BIAF	biogenic
CC1=C[C@@H]2C(C)(C)[C@H]3CC[C@H](C)[C@@]23CC1	59587094	BWAXOYJGXIEEOE-KYEXWDHISA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
Fc1ccc(Oc2nccc3ccccc23)cc1	71780746	XSWQKPSLCSNUKI-UHFFFAOYSA-N	239.249	4.166	0	1	BIAF	
CC(C)(C)c1ccc(-c2ccc(F)cn2)cc1	96929156	HLEIOPTVJNIOBI-UHFFFAOYSA-N	229.298	4.185	0	1	BIAF	
CCC/C=C\CC/C=C/C=C\C(=O)NCC(C)C	147826649	BIALAUUMSWBKIU-KCNGGKQCSA-N	249.398	4.008	0	1	BIAF	
CCC=CCCC[C@@H]1CC[C@H](C)[C@H]2CCCN12	2356577938	XWQTZZRSURTNFY-ARFHVFGLSA-N	235.415	4.386	0	1	BIAF	
CC(=O)[C@H](C)C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C	2356691411	IUOXRAKIPNECTH-OSAQELSMSA-N	234.383	4.396	0	1	BIAF	
Fc1ccc(-c2occc2-c2ccncc2)cc1	45483975	SOYRTOOOBWIXML-UHFFFAOYSA-N	239.249	4.148	0	1	BIAF	
CCCC1(CCC)C2C[C@@H]3C[C@@H](C2)CC1(N)C3	103031854	QJQBDLSWSLNJFZ-ILGZHXLLSA-N	235.415	4.110	0	1	BIAF	
Fc1cccc(/C=C/c2ccc(F)cc2F)c1	1772629961	STQUKHIPECVOTP-SNAWJCMRSA-N	234.220	4.274	0	1	BIAF	
C=C[C@](C)(O)CC[C@]1(C)C(C)=CCC[C@@H]1C	14717452	QDCZYOGIXLTGNL-SOUVJXGZSA-N	222.372	4.086	0	1	BIAF	biogenic
CCc1ccc2nc(-c3ccccc3)ccc2c1	40861483	BMQIBXDNPUQJOC-UHFFFAOYSA-N	233.314	4.464	0	1	BIAF	
CCCC/C=C/c1nc2c(C)cnc(Cl)c2[nH]1	587966059	RLGBEDDWXKBTND-VOTSOKGWSA-N	249.745	4.123	0	1	BIAF	
COc1ccccc1/C=C/c1ccccc1F	1772644986	SOAVELLSGMJUBV-ZHACJKMWSA-N	228.266	4.005	0	1	BIAF	
CC1=C[C@@H]2c3c(C)coc3C[C@H](C)[C@@H]2CC1	14828230	YONZCIKAMCMODD-DRZSPHRISA-N	216.324	4.220	0	1	BIAF	biogenic
CC1=C2[C@@H](C(C)(C)O)CCC[C@@]2(C)CCC1	15263059	SQRGZKXGTWPZKZ-SWLSCSKDSA-N	222.372	4.064	0	1	BIAF	
C[C@H]1CC=C2[C@H]1C[C@H]1CC[C@]2(C)C1(C)C	238760434	CGKPYZICXYDFLF-OXIQGZBJSA-N	204.357	4.415	0	1	BIAF	
CC(C)/C=C(/c1ccccc1)c1cccnc1	299818059	CVLVXUVBFOUCLA-WJDWOHSUSA-N	223.319	4.169	0	1	BIAF	
CC1=CC[C@@H](C(C)(C)N)CCC(C)=CCC1	2356388443	FMELZXAKSAUHLF-AWEZNQCLSA-N	221.388	4.197	0	1	BIAF	
CC1=CC[C@@H]2[C@H](C1)[C@H](C(C)C)[C@H]1C[C@@]12C	2356491728	PFXFABJPDNHACA-VYDRJRHOSA-N	204.357	4.271	0	1	BIAF	
CC1=C2Cc3c(C)coc3C[C@@H](C)[C@@H]2CC1	15160981	YFUTVTALSIWFGG-PWSUYJOCSA-N	216.324	4.049	0	1	BIAF	biogenic
CC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1	15222102	OSSOIKJYWQAIQR-NWDGAFQWSA-N	216.324	4.086	0	1	BIAF	biogenic
CC[C@]1(C)C[C@H]1c1nc2ccc(SC)cc2[nH]1	586887211	FNXTYIABUXKEKG-IINYFYTJSA-N	246.379	4.188	0	1	BIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(N=O)c2c1	587642978	QMHZGLFMFRCXDP-QMMMGPOBSA-N	216.284	4.388	0	1	BIAF	
CCCC[C@@H]1[C@H](CC)C[C@H](CC)[C@H]2CCCN21	13380475	FGFYXTGPWYOCEB-QKPAOTATSA-N	237.431	4.466	0	1	BIAF	biogenic
CCCOc1ccc([C@@H](CC)OCCC)cc1	28342844	DWTSPOCPEYIFOA-OAHLLOKOSA-N	236.355	4.353	0	1	BIAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	31771080	FGHREPYEIHRUKM-DGAVXFQQSA-N	240.387	4.037	0	1	BIAF	in-vitro
Cc1ccc2ccc(-c3cccs3)cc2n1	28710043	WUNXGRCINVZJOV-UHFFFAOYSA-N	225.316	4.272	0	1	BIAF	
C[C@H]1CC[C@H]2[C@@H]1C[C@H]1C=C[C@]2(C)C1(C)C	95884206	MEGCVIPJCHWYOK-PFFFPCNUSA-N	204.357	4.271	0	1	BIAF	
CCCC/C=C\C/C=C\CCCCC(=O)O	169621961	SEARIYKWBGIYQD-AFJQJTPPSA-N	224.344	4.324	0	1	BIAF	
Cc1cc2nc(C3(F)CCCCC3)[nH]c2cc1C	587133195	ZXOPIIYMYMGLNM-UHFFFAOYSA-N	246.329	4.309	0	1	BIAF	
CCCC/C=C\c1nc2ccc(C)c(C)c2[nH]1	587965284	JCVHBGGNCDHXDZ-FPLPWBNLSA-N	228.339	4.383	0	1	BIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586891024	QPNKXQKYZGTUEV-YMTOWFKASA-N	248.757	4.428	0	1	BIAF	
CC[C@@H](C)c1nc2cc(C)c(Cl)cc2[nH]1	587954956	CXDDSPOKRZYWHA-SSDOTTSWSA-N	222.719	4.038	0	1	BIAF	
Fc1ccc2c(/C=C/c3ccccc3)c[nH]c2c1	72107566	ADCBCNBGSDOIIY-VOTSOKGWSA-N	237.277	4.477	0	1	BIAF	
C[C@@H]1COC2=C1[C@@]1(C)C(=CCC[C@H]1C)CC2	2356378001	SHDASWCVGGMYEP-UEKVPHQBSA-N	218.340	4.063	0	1	BIAF	
CCC[C@@H](C)CCCOC(=O)c1ccccc1	2356805338	VGOZVBMECGOUMG-CYBMUJFWSA-N	234.339	4.060	0	1	BIAF	
COc1cc([C@]2(C)CCCC2(C)C)cc(O)c1C	13412334	ILUULDTXIRKIBX-INIZCTEOSA-N	248.366	4.177	0	1	BIAF	biogenic
CC1(C)CCC[C@@]2(C)c3ccc(O)cc3CC[C@@H]12	14660778	OFNCLOVZELBDAP-RDJZCZTQSA-N	244.378	4.422	0	1	BIAF	biogenic
Cc1ccccc1Nc1nc(O)c(C(C)C)s1	169720324	CSOPFNOFIZHDML-UHFFFAOYSA-N	248.351	4.024	0	1	BIAF	
CC(C)=C/C=C/C(C)=C/COC(=O)CC(C)C	205002187	RDYBOEUVNHYNOV-MKQNABESSA-N	236.355	4.044	0	1	BIAF	
C(=C\c1ccco1)\c1cc2c3c(cccc3n1)CC2	587216299	ZGFZTHBVKJYRHH-HJWRWDBZSA-N	247.297	4.097	0	1	BIAF	
Cc1c(-c2ccccc2F)[nH]c2cc(F)ccc12	587634147	BIEJQMRWXPAKAV-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC(=O)[C@@H]1[C@H](C(C)C)CC[C@]2(C)CCC[C@H]12	15214528	SSCVGFQOFLDIGI-YJNKXOJESA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
CC1=CCC[C@@]2(C)Cc3occ(C)c3C[C@@H]12	15221585	PPKYWUUCDHWAPN-ZFWWWQNUSA-N	216.324	4.049	0	1	BIAF	biogenic
CC1=CCC2=C1[C@H]1[C@@H](CC[C@@H]2C)C1(C)C	104368002	YBLUUFTVJWBMRJ-MRCXROJRSA-N	202.341	4.335	0	1	BIAF	in-man
Oc1cccc2cc(-c3ccc(F)cc3)ccc12	66259493	KBOWDVUVRVJXSM-UHFFFAOYSA-N	238.261	4.352	0	1	BIAF	
CO[C@]1(C)CC[C@H](C(C)C)[C@@H]2C=C(C)CC[C@H]21	13381743	AIPMVTZEIYFMRP-QKPAOTATSA-N	236.399	4.430	0	1	BIAF	biogenic
CC(C)=CCC[C@H](C)CCCC(C)=CCO	2356636832	XOTVPLZGIIGSKR-AWEZNQCLSA-N	224.388	4.478	0	1	BIAF	
CC1=CC[C@@](C)(c2ccc(C)cc2)CC1	2356726620	YYZXYBMSCGFVMH-OAHLLOKOSA-N	200.325	4.383	0	1	BIAF	
Cc1cc2oc(C)c(C)c2c2c1CC[C@H]2C	14587225	BZUSCMNYIZCYCE-MRVPVSSYSA-N	214.308	4.408	0	1	BIAF	biogenic,in-vitro
CC1(C)CCC[C@@]2(C)c3occc3CC[C@@H]12	14636155	UWERXMNLYPEUNC-SWLSCSKDSA-N	218.340	4.310	0	1	BIAF	biogenic
CO[C@@H]1c2c(C)coc2C[C@@H]2CCC[C@@H](C)[C@]21C	100824680	JRLLKNNCOWNIBL-NOXHYTERSA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
CC1=CC[C@H](C(C)C)[C@@H]2C[C@@H](C)C=C[C@@H]12	2356662424	PYCWBHCVLPCBTJ-ATGSNQNLSA-N	204.357	4.437	0	1	BIAF	
CC1(C)O[C@]2(C)CCC[C@]3(C)CCC[C@H]1[C@@H]32	14584367	PZKNYJWHOZUWDF-NZBPQXDJSA-N	222.372	4.160	0	1	BIAF	
Cc1ccc(CC2=CC[C@H](C)CC2)cc1	43335170	ZAORAXWPYXPIPN-ZDUSSCGKSA-N	200.325	4.284	0	1	BIAF	
CC1=C[C@H]2c3c(C)coc3C=C(C)[C@@H]2CC1	238756061	MECNFYIGATTWLO-QWHCGFSZSA-N	214.308	4.445	0	1	BIAF	
CC(C)CCCCCCC/C=C\CC(=O)O	98209123	CPJZLQGGCFWOAA-NTMALXAHSA-N	226.360	4.404	0	1	BIAF	in-vitro
CCCC=CCCCCCCCCCO	2356574029	KRGSHQFWLNRTDO-UHFFFAOYSA-N	212.377	4.456	0	1	BIAF	
CC/C(=C\c1ccc(O)cc1)c1ccc(O)cc1	33956243	PIEBWUHNLFOEHS-ACCUITESSA-N	240.302	4.048	0	1	BIAF	
CC(=O)[C@H]1CCC=C([C@@H]2CC=C(C)C2(C)C)C1	64624705	HACJETWNWTXEIC-ZFWWWQNUSA-N	232.367	4.294	0	1	BIAF	in-vitro
C[C@H]1CC=C2[C@H](C)CC[C@@H]3[C@H]([C@H]21)C3(C)C	85739428	KDDAGEWDPAMROQ-GPXIKIIXSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CCCC(=O)c1coc2ccc(Cl)cc12	587276217	NQMMPYLXFSQWIV-UHFFFAOYSA-N	222.671	4.069	0	1	BIAF	
CC[C@H](c1cccc(C(C)C)c1O)C1CC1	1772633362	VNHZAFRAQFPWHT-LBPRGKRZSA-N	218.340	4.419	0	1	BIAF	
CC(=O)Nc1cccc([C@H](C)C2=CCCCC2)c1	201482691	VPUZEDGAIYOTSN-GFCCVEGCSA-N	243.350	4.249	0	3	BIAF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)OC=O	14822945	ZHNKUABLESCWOF-BYNSBNAKSA-N	242.403	4.427	0	1	BIAF	biogenic
CC[C@]1(C)C[C@@H]1c1nc2cc(C)cc(C)c2[nH]1	586892193	VFMMRIQREDXBCQ-IAQYHMDHSA-N	228.339	4.083	0	1	BIAF	
Cc1cc(O)c2c(c1O)[C@H](C(C)C)CC[C@@H]2C	13381417	RWBUVZSVRZNNSN-ONGXEEELSA-N	234.339	4.043	0	1	BIAF	biogenic
CCCC/C=C\CCCCOC(=O)CC(C)C	149716086	LATMVBFTWADBDD-FPLPWBNLSA-N	240.387	4.492	0	1	BIAF	
CCC1=C(C)C(=Cc2cc(C)[nH]c2C)N=C1C	2356829567	IZQVBSRUAQBLIT-UHFFFAOYSA-N	228.339	4.173	0	1	BIAF	
Cc1cc2occ(C)c2cc2c(C)ccc1-2	32303967	LMVGRKPOXLBIFQ-UHFFFAOYSA-N	210.276	4.463	0	1	BIAF	biogenic,in-vitro
CC1=CCC(C)(C)C=CC[C@](C)(O)CCC1	2356504658	ZLMAVMBYWKVCLV-OAHLLOKOSA-N	222.372	4.230	0	1	BIAF	
CN(C)C1(C23CC4CC(CC(C4)C2)C3)CCCC1	26995422	CZNGXPOCJBIUCY-UHFFFAOYSA-N	247.426	4.077	0	1	BIAF	
Cc1ccc(/C=C/c2nc3ccccc3n2C)cc1	28648589	UIVDEWPWOBYQCM-VAWYXSNFSA-N	248.329	4.052	0	1	BIAF	
O=C1C[C@@H]2CCC[C@](Sc3ccccc3)(C1)C2	29415187	CBFKFGACXSIJNZ-SWLSCSKDSA-N	246.375	4.071	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H](C)CC[C@@H]3C[C@@]12OC3(C)C	104369959	GXMJXGUEPXEOGR-WPLOAARJSA-N	222.372	4.016	0	1	BIAF	in-man
CC(C)CCC[C@]1(C)CCc2cc(N)ccc2O1	220751467	RGXVYHFRGYIDQT-MRXNPFEDSA-N	247.382	4.179	0	1	BIAF	
CC(C)=C1CC[C@H]2C(=O)CC[C@H](C)[C@@]2(C)C1	33831032	GTLSDZFMBIECEJ-CORIIIEPSA-N	220.356	4.128	0	1	BIAF	biogenic,in-vitro
CC(C)(C)c1cc2c(cc1O)[C@H]1CCCC[C@@H]1O2	49803889	HQUMUYDOJHWSJO-YGRLFVJLSA-N	246.350	4.108	0	1	BIAF	
Cc1ccc([C@H](C)CC=CC(C)C)c(O)c1	2356486192	IPNSRKDNQVFFHJ-CYBMUJFWSA-N	218.340	4.406	0	1	BIAF	
CCCCC[C@H](O)CC[C@H](C)CCC	14591148	OQNUQRJLHHBVTR-OLZOCXBDSA-N	200.366	4.144	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)[C@@H](C)CCC[C@H]1C2	15220004	LCYZOSVRKHROOX-HUBLWGQQSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
CCc1c([C@H](C)CC)nc2cccc3c2c1CC3	587214535	RSISKWBAMCLAQC-LLVKDONJSA-N	239.362	4.409	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)C1(C)C	95884207	MFZCTLBGRIJIGW-BHPKHCPMSA-N	204.357	4.415	0	1	BIAF	
Cc1ccc(CCc2ccc(C)s2)s1	34504883	LIGNKWCQPOBTNC-UHFFFAOYSA-N	222.378	4.212	0	1	BIAF	
CC[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45351284	YHBYDOPZUKPEPP-CYBMUJFWSA-N	249.317	4.107	0	1	BIAF	
Cc1cc(O)c2c(c1O)[C@@H](C(C)C)CC[C@H]2C	13381420	RWBUVZSVRZNNSN-MWLCHTKSSA-N	234.339	4.043	0	1	BIAF	biogenic
CC1=CC[C@H](C(C)C)[C@@H]2C[C@H](C)C=C[C@@H]12	2356662427	PYCWBHCVLPCBTJ-RZFFKMDDSA-N	204.357	4.437	0	1	BIAF	
C[C@H]1CC[C@]23[C@@H](C)CC[C@H](C[C@@H]12)C3(C)C	70454104	MVZZUMCHPFHUOS-AIUMHDJVSA-N	206.373	4.495	0	1	BIAF	biogenic,in-vitro
CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@H]2C1	231193109	STRABSCAWZINIF-RRFJBIMHSA-N	222.372	4.064	0	1	BIAF	
CC1=CCC(=C(C)CC[C@@H](O)C(C)C)CC1	2356522143	XOEKQGYKSZKEDE-OAHLLOKOSA-N	222.372	4.230	0	1	BIAF	
Cc1coc2c(O)c3c(c(C)c12)[C@H](C)CCC3	1571781	OUFUBABGIIEJNV-MRVPVSSYSA-N	230.307	4.195	0	1	BIAF	biogenic
OCCCCCCCCC[C@@H]1C=CCC1	33820540	RZJXLULHYCLGII-CQSZACIVSA-N	210.361	4.066	0	1	BIAF	
C/C1=C\C[C@H](C(C)(C)N)CC/C(C)=C/CC1	169357457	FMELZXAKSAUHLF-MKJLVJGCSA-N	221.388	4.197	0	1	BIAF	
C1=C[C@@H]2C[C@H]1C[C@@H]2c1cc2c3c(cccc3n1)CC2	587214777	YTFKPILVMAACOP-LNSITVRQSA-N	247.341	4.013	0	1	BIAF	
COC(=O)OCCC/C=C(\C)CCC=C(C)C	27734609	HNTIPICWWZJSDO-UKTHLTGXSA-N	240.343	4.242	0	1	BIAF	
CC(C)=C/C=C/[C@]1(C)C=Cc2cc(O)ccc2O1	14592392	RQEGIKHRXWWLPX-VCIFKONDSA-N	242.318	4.079	0	1	BIAF	
CC(C)(C)c1cccc2nc(C3CCC3)[nH]c12	586884558	PTQKNNUTCIPYRQ-UHFFFAOYSA-N	228.339	4.128	0	1	BIAF	
CC(C)=CCCc1cc2c3c(cccc3n1)CC2	587213972	MOAVRGKABALIDH-UHFFFAOYSA-N	237.346	4.232	0	1	BIAF	
C[C@@H]1Cc2nc3cccc4c3c(c2[C@@H](C)C1)CC4	587216093	ZCRGBJFIOJWWTB-QWRGUYRKSA-N	237.346	4.019	0	1	BIAF	
CC1=CCC[C@]2(C)CC[C@@H]3[C@@H]([C@@H]12)C3(C)C	2356507057	OULROVQTHHSDPX-GUIRCDHDSA-N	204.357	4.415	0	1	BIAF	
CCCCO[P@@]1(=O)C=CC(Cl)=C(C)C1	5784078	QSJKCCKVFDWHLZ-AWEZNQCLSA-N	234.663	4.121	0	1	BIAF	
Cc1cc2c(cc1C1CCCCC1)OC(=O)[C@H]2C	100711302	SQFASRXPWDKPAC-NSHDSACASA-N	244.334	4.065	0	1	BIAF	
CCC[C@H]1[C@H](CC)C[C@H](CC)[C@H]2CCCN12	13458590	KLAVYZANGNRVOB-CBBWQLFWSA-N	223.404	4.076	0	1	BIAF	
Clc1c2nssc-2c(Cl)c1Cl	34614828	SLMAMHILKFVAHD-UHFFFAOYSA-N	244.555	4.270	0	1	BIAF	
CC1=CC[C@]2(C)C[C@@H]3CC(C)(C)C[C@H]3[C@H]12	2356554856	ZLYGJLHCPYVGDA-SFDCQRBFSA-N	204.357	4.415	0	1	BIAF	
Cc1cccc(/C=C/c2cc(C)c(O)c(C)c2)c1	3798655	QGWXEYXEISPVTM-BQYQJAHWSA-N	238.330	4.488	0	1	BIAF	
CCCCCc1ccc2cc(C(=O)O)ccc2c1	143543245	VKNDODSBNIPGNL-UHFFFAOYSA-N	242.318	4.271	0	1	BIAF	
Fc1ccc(Oc2cccc3[nH]ccc23)c(F)c1	169331857	LKFOIEUPHQVDAK-UHFFFAOYSA-N	245.228	4.238	0	1	BIAF	
C=C/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN21	15272714	XLAYASFHGYFLKJ-BKBHSOPASA-N	233.399	4.162	0	1	BIAF	
Cc1cccc(C)c1-c1cccc(-c2ncc[nH]2)c1	45355725	QQTVMLPOQOFSLF-UHFFFAOYSA-N	248.329	4.361	0	1	BIAF	
C=CC=CCCC[C@@H]1CC[C@H](C)[C@H]2CCCN12	2356429514	XLAYASFHGYFLKJ-ARFHVFGLSA-N	233.399	4.162	0	1	BIAF	
CCN1CCCC[C@H]1C12CC3CC(CC(C3)C1)C2	6385007	JYYNECWKRWLUSV-KLZNEWFBSA-N	247.426	4.077	0	1	BIAF	
CCC(C)(C)c1cc2c3c(cccc3n1)CC2	587215042	ZJWWNEBOEAEPOE-UHFFFAOYSA-N	225.335	4.021	0	1	BIAF	
Cc1ccc2c(c1)N[C@@H](C)c1ccccc1O2	3177957	VHYFVQFTEKAQKD-NSHDSACASA-N	225.291	4.274	0	1	BIAF	
C[C@H]1CC=C2[C@H](C)CC[C@H]3[C@H]([C@H]21)C3(C)C	85739432	KDDAGEWDPAMROQ-NGKICAJHSA-N	204.357	4.271	0	1	BIAF	in-man
O=N[C@@H](CCc1ccccc1)c1ccccc1	169700636	CDWDDQJXLPGASY-HNNXBMFYSA-N	225.291	4.127	0	1	BIAF	
COC(=O)C(C)=C1CCC2=CCC[C@H](C)[C@]2(C)C1	2356627430	IQNNVJGAZGSJBO-ZBEGNZNMSA-N	248.366	4.022	0	1	BIAF	
CCN1CCCC[C@@H]1C12CC3CC(CC(C3)C1)C2	6385005	JYYNECWKRWLUSV-YYUOFMGYSA-N	247.426	4.077	0	1	BIAF	
CCC[C@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)O	14822937	DIAZWOPBMLFNHA-IGQOVBAYSA-N	214.393	4.246	0	1	BIAF	biogenic
C[C@@H]1CCC[C@@]23C[C@H]4[C@@H](C[C@@]12C)[C@@]4(C)C3	257620193	XGEWXQPYPMTSBD-JEWKUQAESA-N	204.357	4.249	0	1	BIAF	
CC(C)=CCCC(C)=CCOC(=O)CC(C)C	2356529801	SOUKTGNMIRUIQN-UHFFFAOYSA-N	238.371	4.268	0	1	BIAF	
Cc1nc(-c2cccc(-c3ccccc3)c2)[nH]c1C	45337283	GSGHZTUWKNVJRI-UHFFFAOYSA-N	248.329	4.361	0	1	BIAF	
Fc1ccc(/C=C/c2ccccc2F)cc1	103296841	KODNEMWTMWYIPG-VMPITWQZSA-N	216.230	4.135	0	1	BIAF	
C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)O)co1	5639633	CWSVEYKHSSZGRW-MOUHLLIUSA-N	246.306	4.294	0	1	BIAF	
CC1=C[C@@H]2C[C@@H](C)[C@@]1(C)CCc1ccoc12	5811330	ONWLIEGVFPRFSF-KYOSRNDESA-N	216.324	4.302	0	1	BIAF	
C[C@@H]1CC[C@@H]2C1=CC(C)(C)C[C@H]1C[C@]12C	140599951	FCQGZOYPTSMOOM-NDPMZMCLSA-N	204.357	4.415	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586893706	YHKJOERNQWJOJA-IINYFYTJSA-N	248.757	4.428	0	1	BIAF	
CC[C@H](C)c1nc2cccc(C(F)(F)F)c2[nH]1	587956242	OXNYRCXFSWKNKW-ZETCQYMHSA-N	242.244	4.095	0	1	BIAF	
CC1(C)CCC[C@]2(C)[C@H]3C[C@@H]4[C@H]([C@H]31)[C@@]42C	238746546	WCEIQUQVIOGRBF-NMAMFNKQSA-N	204.357	4.105	0	1	BIAF	
C=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)O)co1	17109515	CWSVEYKHSSZGRW-DECBNBDHSA-N	246.306	4.294	0	1	BIAF	
Cc1nc2cc(-c3ccc(F)cc3)ccc2s1	28710056	RYQWJMJPUOQUOX-UHFFFAOYSA-N	243.306	4.411	0	1	BIAF	
O=C1C[C@H]2c3ccccc3CC[C@@H]2c2ccccc21	1599934	IMCFKEKBLFADHG-WBVHZDCISA-N	248.325	4.087	0	1	BIAF	
C[C@H]1CC(C)(C)[C@H]2C[C@]3(C)CC[C@H]2[C@@]1(C)O3	238781210	IQWAWENFFQLNLN-XXUMUBMXSA-N	222.372	4.016	0	1	BIAF	
Cc1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1	34456175	BMHTVJPECMLRIZ-MDZDMXLPSA-N	239.274	4.074	0	1	BIAF	
CC(C)(C)c1cc(O)c([C@H]2C=CCCC2)cc1O	49807761	OWKPYDDWYTVLCQ-NSHDSACASA-N	246.350	4.219	0	1	BIAF	
CCCC/C=C\c1nc2cc(C)c(C)cc2[nH]1	587965310	JPDYYOHUMSIECK-FPLPWBNLSA-N	228.339	4.383	0	1	BIAF	
C[C@@H]1CC=CC[C@H]1c1nc2ccc(Cl)cc2[nH]1	587966771	GOQMDUHMMBOSCQ-MWLCHTKSSA-N	246.741	4.286	0	1	BIAF	
Cc1ccc([C@H](C)CCC(=O)C(C)C)cc1	13377498	UWAKTEDKARQVDV-CYBMUJFWSA-N	218.340	4.104	0	1	BIAF	endogenous,in-man
Oc1ccc(Nc2ccccc2)c2ccccc12	60329760	BQIUTGGBDPCMLT-UHFFFAOYSA-N	235.286	4.289	0	1	BIAF	
Cc1[nH]c2cccc(F)c2c1-c1cccc(F)c1	587634947	WAKHCOLRMRDRJR-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CCc1ccc2[nH]c3cc(F)cc(F)c3c2c1	653716308	XJLRCMUGTSGXGB-UHFFFAOYSA-N	231.245	4.162	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@]2(C)OC1(C)C	104383780	QRVMFXFSGYDNJI-OKWIKPQFSA-N	222.372	4.016	0	1	BIAF	in-man
C[C@H]1CC[C@]2(C)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H]1C3	238777708	NZPVJSYXTQHIMS-UJOWSUJOSA-N	206.373	4.495	0	1	BIAF	
CC1(C)CC=C[C@@]2(C)c3occc3CC[C@H]12	2356635914	OGUNAFGVZKVMOI-IUODEOHRSA-N	216.324	4.086	0	1	BIAF	
Fc1ccc2cc(-c3ccccc3F)ncc2c1	61968977	DNRFUWSVVXBHIV-UHFFFAOYSA-N	241.240	4.180	0	3	BIAF	
CCCCCC[C@H]1CC[C@@H]2CCC[C@@H](C)N12	1628936	FXVLYQQDXQNTHV-ILXRZTDVSA-N	223.404	4.362	0	1	BIAF	
CCCC/C=C/c1nc2cccc(Cl)c2[nH]1	587965907	QGBJWBRHULHUBY-WEVVVXLNSA-N	234.730	4.420	0	1	BIAF	
Fc1ccc2nc(-c3ccccc3)ccc2c1	40379155	HUPXUOFLBBBWTP-UHFFFAOYSA-N	223.250	4.041	0	3	BIAF	
C[C@H]1CC[C@H]2[C@H]([C@@H]3C1=CC[C@@H]3C)C2(C)C	85739436	KDDAGEWDPAMROQ-OIAGVMEESA-N	204.357	4.271	0	1	BIAF	in-man
CC[C@@]1(C)C[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586886551	CLYRDWFQIGJSJP-OTYXRUKQSA-N	248.757	4.428	0	1	BIAF	
Cc1ccc2nc(C3(F)CCCCC3)[nH]c2c1C	587132188	MJCRDHPFQIUXFH-UHFFFAOYSA-N	246.329	4.309	0	1	BIAF	
CC(C)=C1CC[C@@H]2C(=O)CC[C@@H](C)[C@]2(C)C1	2356661568	GTLSDZFMBIECEJ-KYOSRNDESA-N	220.356	4.128	0	1	BIAF	
CO[C@]12CCC(C)=C[C@@H]1[C@@H](C(C)C)CC[C@H]2C	13381728	WPYWXKMNACRLCE-FPCVCCKLSA-N	236.399	4.430	0	1	BIAF	biogenic
Cc1cc2c(C)coc2c2c1CCC[C@@H]2C	15212860	LBXSOZAXYXJJLL-VIFPVBQESA-N	214.308	4.489	0	1	BIAF	biogenic
CC[C@@H](C)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587955905	LZNVIGSNZKDJGX-RXMQYKEDSA-N	244.672	4.008	0	1	BIAF	
CC[C@H](C)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587955911	LZNVIGSNZKDJGX-YFKPBYRVSA-N	244.672	4.008	0	1	BIAF	
CO[C@]1(C)CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]21	13381742	AIPMVTZEIYFMRP-KLHDSHLOSA-N	236.399	4.430	0	1	BIAF	biogenic
CCC/C=C/CC/C=C/C=C/C(=O)NCC(C)C	15146206	BIALAUUMSWBKIU-ABLBLSHISA-N	249.398	4.008	0	1	BIAF	
CCC[C@H](C)c1cc2c3c(cccc3n1)CC2	587215060	ZVDYFIXEHPABKH-NSHDSACASA-N	225.335	4.237	0	1	BIAF	
Oc1c([C@H]2C=CCCC2)ccc2ccccc12	49807465	VTQZOKDEMSUXLB-LBPRGKRZSA-N	224.303	4.369	0	1	BIAF	
c1cc2c3c(cc([C@@H]4C[C@H]5CC[C@H]4C5)nc3c1)CC2	587214151	PKFDSKQFRTXICU-CORIIIEPSA-N	249.357	4.237	0	1	BIAF	
C[C@@H]1[C@@H]2CC[C@]1(C)[C@]1(C)CC[C@@H](C)C[C@H]1O2	2356347565	IZGCNPIQWCRGSF-JSLGZRHDSA-N	222.372	4.016	0	1	BIAF	
C[C@@H]1CC[C@@]23OC(C)(C)[C@@H](CC[C@H]2C)C[C@H]13	2356387807	IFJIYCZAVLQVNL-ZHZXCYKASA-N	222.372	4.016	0	1	BIAF	
CCCC[C@H]1CCC[C@@]2(CCC[C@H](C)O2)O1	13380554	SBSKAATZEJLZLE-MELADBBJSA-N	226.360	4.031	0	1	BIAF	
CC(C)N(c1ccccc1)c1ccccc1	34410587	FEQIKDBPUQIQKY-UHFFFAOYSA-N	211.308	4.233	0	1	BIAF	
CC(C)c1cccc([C@H](C)C2CC2)c1O	221061699	BMEARIQHWSVDBS-SNVBAGLBSA-N	204.313	4.029	0	1	BIAF	
CO[C@H]1[C@H]2[C@@H](CCC(C)=CCC[C@H]1C)C2(C)C	2356432314	XNEFKLWTAVKDKQ-KBUPBQIOSA-N	236.399	4.430	0	1	BIAF	
O=Cc1ccc(/C=C2/C=Cc3ccccc32)cc1	16982897	VYEYUTOGWOFKME-WJDWOHSUSA-N	232.282	4.067	0	1	BIAF	
c1ccc(-c2ccc3c(c2)CCCC3)cc1	59200358	OHCIGDABVRPEJW-UHFFFAOYSA-N	208.304	4.232	0	1	BIAF	
C[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@H]13)[C@]42C	104371044	XPWRIXBORAHMCD-MXTYMHHPSA-N	204.357	4.105	0	1	BIAF	in-man
CCCCCC(=O)n1c(=S)oc2ccccc21	72116206	QXTVMVMMYHYIAP-UHFFFAOYSA-N	249.335	4.184	0	1	BIAF	
C=CC=CCCC[C@@H]1CC[C@@H](C)[C@H]2CCCN12	2356429515	XLAYASFHGYFLKJ-BZUAXINKSA-N	233.399	4.162	0	1	BIAF	
CCN(CC)CC12CC3C[C@](C)(C1)C[C@](C)(C3)C2	100478416	ZHWCFBQRLVTKEX-YZUHTNEWSA-N	249.442	4.325	0	1	BIAF	
Clc1cc(-c2cccnc2)c(Cl)s1	146975521	IREJLCMOXVWXKN-UHFFFAOYSA-N	230.119	4.117	0	1	BIAF	
CCC[C@@H](C)c1cc2c3c(cccc3n1)CC2	587215059	ZVDYFIXEHPABKH-LLVKDONJSA-N	225.335	4.237	0	1	BIAF	
CC1=CC[C@@H](C2=CCC[C@@H](C(C)(C)O)C2)C1(C)C	64624754	OKPMYXNNCIXWPF-CABCVRRESA-N	248.410	4.476	0	1	BIAF	in-vitro
COC/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C	238731222	ASZWJTACCJWRGP-XXPLKUBLSA-N	234.383	4.352	0	1	BIAF	
CO[C@@H]1c2c(C)coc2C[C@H]2CCC[C@@H](C)[C@@]12C	85767734	JRLLKNNCOWNIBL-CZPYZCIJSA-N	248.366	4.274	0	1	BIAF	endogenous,in-man
CC[C@@H](C)C(=O)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356741623	DTDZVKDFZIZHNL-RTWAVKEYSA-N	222.372	4.064	0	1	BIAF	
C[C]1C=CC(C)=CN1Cc1cc(C)cc(C)c1	2356875803	OLEOTKOWTRXXNI-UHFFFAOYSA-N	226.343	4.131	0	1	BIAF	
CC1=C2[C@H](/C=C(/C)C(=O)O)CC[C@H](C)[C@@H]2[C@@H](C)C1	33829764	OUWXZGMEFZQYEK-UCTZUJFBSA-N	248.366	4.036	0	1	BIAF	biogenic,in-vitro
CC1=CC[C@H]2[C@@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C	85739439	DJAYTQZJAJXFDU-HTOAHKCRSA-N	204.357	4.271	0	1	BIAF	in-man
COC(=O)C(C)=C1CCC2=CCC[C@@H](C)[C@]2(C)C1	2356627428	IQNNVJGAZGSJBO-BZNIZROVSA-N	248.366	4.022	0	1	BIAF	
CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(C)O1	238766617	FMRYSKILCWLXDC-OSRDXIQISA-N	222.372	4.160	0	1	BIAF	
C(=C/c1ccco1)\c1cc2c3c(cccc3n1)CC2	587216298	ZGFZTHBVKJYRHH-CMDGGOBGSA-N	247.297	4.097	0	1	BIAF	
CC[C@@H](C)c1cccc([C@@H](C)C2CC2)c1O	1772655379	WDUFRPFWUQIKSY-MNOVXSKESA-N	218.340	4.419	0	1	BIAF	
CC1=C2C[C@@](O)(C(C)C)CC[C@@]2(C)CCC1	15209440	DVNBUBRLFDGNRU-HUUCEWRRSA-N	222.372	4.064	0	1	BIAF	biogenic
C1=C(c2ccc3ccccc3c2)C[C@H]2CC[C@@H]1O2	84616977	OLJSMOSQGDQUGA-DLBZAZTESA-N	236.314	4.175	0	1	BIAF	
CC(C)[C@H]1CC[C@H](C)[C@@]23CC[C@@](C)(C[C@H]12)O3	238762484	GGAOJWVHWUKGNQ-QRTUWBSPSA-N	222.372	4.016	0	1	BIAF	
Fc1ccc2cnc(-c3ccccc3F)cc2c1	61968983	MLSXMYFKKPFNMG-UHFFFAOYSA-N	241.240	4.180	0	3	BIAF	
CC1(C)O[C@]2(C)CCC[C@@]3(C)CC[C@H]1C[C@@H]32	15159961	XTWXRRVDVNEGRE-NZBPQXDJSA-N	222.372	4.160	0	1	BIAF	biogenic
Cc1c([C@@H]2CC2(C)C)nc2cccc3c2c1CC3	587214826	ZSZDRKXIPWLRGW-ZDUSSCGKSA-N	237.346	4.155	0	1	BIAF	
CC1=C[C@H](O)CC(C)(C)[C@@]1(C)CCC(C)C	2356417145	RUUSVNHREYRUJC-ZFWWWQNUSA-N	224.388	4.166	0	1	BIAF	
Cc1coc2c1C[C@]1(C)[C@@H](C)CCC[C@@H]1C2	33831284	LCYZOSVRKHROOX-YWPYICTPSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
C=Cc1ccc(-c2nc3c(C)c(C)ccc3[nH]2)cc1	586882213	WCPMQHOJHHUUCC-UHFFFAOYSA-N	248.329	4.490	0	1	BIAF	
CC[C@H](C)c1nc2cc(C)c(Cl)cc2[nH]1	587954957	CXDDSPOKRZYWHA-ZETCQYMHSA-N	222.719	4.038	0	1	BIAF	
CC(C)[C@]12C[C@H](C)[C@@H]3CC[C@](C)(C[C@@H]3C1)O2	2356855142	QZTKLONTIHDGDU-ZQNQSHIBSA-N	222.372	4.016	0	1	BIAF	
Cc1coc(C[C@@]2(C)CC[C@H](c3ccoc3)O2)c1	13374016	LMSPQIDVRZANSJ-HUUCEWRRSA-N	246.306	4.034	0	1	BIAF	endogenous,in-man
CCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2N	101157114	QNLQOOHWMSFYCF-GYJLLUIASA-N	235.415	4.110	0	1	BIAF	
CC1=CCC[C@@]2(C)CC[C@H]3C[C@@]12OC3(C)C	12153747	ZLQADKTVJQXDIG-AEGPPILISA-N	220.356	4.081	0	1	BIAF	biogenic
Clc1ccc2c(c1)CC/C2=C\c1ccncc1	13610827	NFCDNDMUSHGWSU-FMIVXFBMSA-N	241.721	4.222	0	1	BIAF	in-vivo
C/C1=C\[C@H](O)C/C(C)=C/CC(C)(C)/C=C/C1	238749507	KPNGOCXLTVWHAC-GETKEXHGSA-N	220.356	4.006	0	1	BIAF	
C[C@H]1CC=C2[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C	257461828	KDDAGEWDPAMROQ-BJKGOZRQSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CCCO[P@@]1(=O)C=C(C)C(Cl)=C(C)C1	5785267	IYSRVZSJQJHCMQ-AWEZNQCLSA-N	234.663	4.121	0	1	BIAF	
C[C@@H]1CCC=C2C=C[C@@H]3[C@@H](C3(C)C)[C@]21C	238751274	UDSKJUQXHRQDLY-PBOSXPJTSA-N	202.341	4.191	0	1	BIAF	
CO[C@@H]1OC2=C([C@H]1C)[C@@]1(C)C(=CCC[C@@H]1C)CC2	238786924	VEYZYUXZUIEZDK-IRHXVLAXSA-N	248.366	4.036	0	1	BIAF	
CC1=CC[C@@]23C1=C[C@@H](CC[C@H]2C)C3(C)C	238736956	PDOLVGILBAOSAM-JMSVASOKSA-N	202.341	4.335	0	1	BIAF	
C/C=C(/c1c[nH]cn1)c1cccc2ccccc12	13757203	VDVBKYMIYSQNPM-XNJYKOPJSA-N	234.302	4.015	0	1	BIAF	in-vivo
CCCCCC[C@@H]1CC[C@H]2CCC[C@H](C)N12	34887178	FXVLYQQDXQNTHV-RRFJBIMHSA-N	223.404	4.362	0	1	BIAF	
C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H]2[C@@H]1OC3(C)C	95911323	GAZOZLXFXCZLCJ-KDBYPZKRSA-N	222.372	4.016	0	1	BIAF	biogenic,in-vitro
C[C@@H]1CC[C@](C)([C@@H](C)F)O[C@H]1CC=CCl	2356482493	MWZMYOKZAZMTRP-WISYIIOYSA-N	234.742	4.061	0	1	BIAF	
COc1c2cccc(C)c2cc2c(C)coc12	14614704	ORPAHBDBLIUBFY-UHFFFAOYSA-N	226.275	4.211	0	1	BIAF	biogenic
CC1=C2Cc3c(C)coc3C[C@]2(C)CCC1	15221597	HMXIFQQBFYVFLK-HNNXBMFYSA-N	216.324	4.193	0	1	BIAF	biogenic
CC1=CC[C@H]2C(=C1)c1c(C)coc1C[C@H]2C	15153794	UEAPOVJEVUNJHK-ZYHUDNBSSA-N	214.308	4.130	0	1	BIAF	biogenic
Cc1coc2c1C[C@]1(C)[C@@H](CCC[C@H]1C)C2	15220001	LCYZOSVRKHROOX-XUJVJEKNSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
CCCC/C=C/c1nc2ccc(Cl)cc2[nH]1	587965384	LJVKXSURTXLCRJ-AATRIKPKSA-N	234.730	4.420	0	1	BIAF	
C=C(CCC(=O)C(C)C)[C@@H]1CC=C(C)CC1	13377402	ZKMKFSVHDMZVCK-CQSZACIVSA-N	220.356	4.294	0	1	BIAF	biogenic
C[C@H]1CC[C@@]2(C)[C@H](C)[C@@H]3CC[C@@]2(C)[C@H]1C3	95918627	NZPVJSYXTQHIMS-RHTUOURWSA-N	206.373	4.495	0	1	BIAF	biogenic,in-vitro
CC(=O)C[C@H](C)c1ccc2cc(C)ccc2c1	169333152	BEPLFCMQABWDKA-LBPRGKRZSA-N	226.319	4.231	0	1	BIAF	
CC(C)CCC[C@@]1(C)CCc2cc(N)ccc2O1	220751536	RGXVYHFRGYIDQT-INIZCTEOSA-N	247.382	4.179	0	1	BIAF	
CC1=CCC[C@]2(C)CC[C@H]3C[C@@]12OC3(C)C	12153748	ZLQADKTVJQXDIG-NWANDNLSSA-N	220.356	4.081	0	1	BIAF	biogenic
CC1=CC[C@H]2[C@@H](C3=C(C)CC[C@@H]13)C2(C)C	85739040	GNWCQWCBSQVEJR-OBJOEFQTSA-N	202.341	4.335	0	1	BIAF	biogenic,in-vitro
C[C@H]1CC=C2[C@H]1C[C@@H]1CC[C@@]2(C)C1(C)C	100780746	CGKPYZICXYDFLF-JUFZMCDQSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
C1CCC([C@H](C[C@H]2CCCCN2)C2CC2)CC1	1772582488	PMTLFQLSDIJZBR-CVEARBPZSA-N	235.415	4.125	0	1	BIAF	
CC[C@]1(C)CC[C@@H](C(C)(C)O)C[C@@H]1C(C)C	2356350458	CLOKFLXPRYVDNX-UMVBOHGHSA-N	226.404	4.246	0	1	BIAF	
Fc1ccc(Nc2ccnc3ccsc23)cc1	96937304	LANFQVAIPCGZPO-UHFFFAOYSA-N	244.294	4.179	0	1	BIAF	
C[C@@H]1CC(C)(C)c2nc3cccc4c3c(c21)CC4	587213465	IPZMONHWDXZCHP-SNVBAGLBSA-N	237.346	4.118	0	1	BIAF	
CC[C@]1(C)CC[C@H](C(C)(C)O)C[C@@H]1C(C)C	2356350456	CLOKFLXPRYVDNX-GZBFAFLISA-N	226.404	4.246	0	1	BIAF	
CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)CC[C@@]12O3	5431440	WABYSPBNXHXFIQ-LJISPDSOSA-N	222.372	4.160	0	1	BIAF	endogenous,in-man
Cc1ccc2nc(C3(F)CCCCC3)[nH]c2c1	587132239	NWAZCDQBXXJSFJ-UHFFFAOYSA-N	232.302	4.000	0	1	BIAF	
C[C@@H]1Cc2nc3cccc4c3c(c2[C@H](C)C1)CC4	587216094	ZCRGBJFIOJWWTB-WDEREUQCSA-N	237.346	4.019	0	1	BIAF	
C=C/C(C)=C/CC[C@H](C)Cc1cc(C(=O)O)co1	49112740	OBTTZAFAGQEVHZ-BCMYLCSRSA-N	248.322	4.069	0	1	BIAF	
CC(C)[C@@H]1CC[C@@H]2CC(=O)C[C@@H](C)[C@]2(C)C1	103291605	DDJJLKQSWUBTKH-BHPKHCPMSA-N	222.372	4.064	0	1	BIAF	
CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@H]1CO	238769760	FJTAPRWKOZSAMT-JGGQBBKZSA-N	236.399	4.168	0	1	BIAF	
CC1=CC[C@@]23[C@@H](C)CC[C@H](C(C)C)[C@@H]2[C@@H]13	96828964	XUEHVOLRMXNRKQ-JARUQAPTSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
CCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2N	101157110	QNLQOOHWMSFYCF-AQIKHJSRSA-N	235.415	4.110	0	1	BIAF	
CCC[C@H](C)CCC[C@H](C)C[C@@H](C)C(=O)OC	141669841	AJUPMLAMFDCXCY-MELADBBJSA-N	242.403	4.428	0	1	BIAF	
CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238770582	KWFJIXPIFLVMPM-AIEDFZFUSA-N	204.357	4.415	0	1	BIAF	
CO[C@]12CCC(C)=C[C@@H]1[C@H](C(C)C)CC[C@@H]2C	13381731	WPYWXKMNACRLCE-JONQDZQNSA-N	236.399	4.430	0	1	BIAF	biogenic
CC(C)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1	103291606	DDJJLKQSWUBTKH-CXTNEJHOSA-N	222.372	4.064	0	1	BIAF	
CC(C)(Cl)c1nc2cc3ccccc3cc2[nH]1	587009109	VMXYTVMLILFUPJ-UHFFFAOYSA-N	244.725	4.190	0	1	BIAF	
Cc1ccc(Cc2ccc3ccccc3c2O)cc1	27195984	NNWJRURPRFDYDN-UHFFFAOYSA-N	248.325	4.445	0	1	BIAF	
CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)CC[C@@]12O3	5431436	WABYSPBNXHXFIQ-ZQDZILKHSA-N	222.372	4.160	0	1	BIAF	endogenous,in-man
CCCC[C@@H]1CC[C@H]2CCC[C@@H](CCC)N12	14616394	ONNRIWKYSUKBOB-RBSFLKMASA-N	223.404	4.362	0	1	BIAF	biogenic
CC1=CCC2=C1[C@H]1[C@H](CC[C@@H]2C)C1(C)C	104368009	YBLUUFTVJWBMRJ-DUFXMDAXSA-N	202.341	4.335	0	1	BIAF	in-man
CCC/C=C\c1cc2c3c(cccc3n1)CC2	587214344	SGHLMNHWCVLUJL-DAXSKMNVSA-N	223.319	4.147	0	1	BIAF	
Cc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1	587026477	UXKWMWZOIDIRGA-HYXAFXHYSA-N	240.331	4.103	0	1	BIAF	
CC1=C[C@@H]2c3c(C)coc3C=C(C)[C@@H]2CC1	2356673669	MECNFYIGATTWLO-STQMWFEESA-N	214.308	4.445	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@]2(C)OC1(C)C	104383782	QRVMFXFSGYDNJI-WHPHWUKISA-N	222.372	4.016	0	1	BIAF	in-man
CC[C@@H](C)c1nc2ccc(C(C)(C)C)cc2[nH]1	587955635	KEOZFLPMPWJFGZ-SNVBAGLBSA-N	230.355	4.374	0	1	BIAF	
CC(C)=CCCC(C)=CCC[C@H](C)CCO	2356563052	OOOOFOPLSIWRAR-HNNXBMFYSA-N	224.388	4.478	0	1	BIAF	
C=C[C@](C)(O)CC[C@@]1(C)C(C)=CCC[C@@H]1C	14717456	QDCZYOGIXLTGNL-KKUMJFAQSA-N	222.372	4.086	0	1	BIAF	biogenic
C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1	26580118	XFMMTWJCZQWKLA-YNBYIRAWSA-N	235.396	4.069	0	1	BIAF	
C[C@H]1CCC[C@]23C[C@@H]4[C@H](C[C@]12C)[C@]4(C)C3	238739615	XGEWXQPYPMTSBD-XDSHMYFISA-N	204.357	4.249	0	1	BIAF	
CC(=O)[C@H](C)C=C[C@@H]1C(C)=CC[C@@H](C)C1(C)C	2356691412	IUOXRAKIPNECTH-UXIGCNINSA-N	234.383	4.396	0	1	BIAF	
CCCCC[C@@H](C)CCC[C@H](C)C(=O)O	15121226	IWXDJEKSYPEGNS-NEPJUHHUSA-N	214.349	4.094	0	1	BIAF	biogenic
C[C@H]1C[C@@H](C)[C@@]23C=CC(C)(C)[C@@]12CCC3	238753945	OMYGMBHZOZFBFI-AYRXBEOTSA-N	204.357	4.415	0	1	BIAF	
CCCC[C@@H](C)C[C@@]1(CC)C=C(CC)C(=O)O1	2356808560	YYBMIOQEIYNNDP-DOMZBBRYSA-N	238.371	4.245	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H](C)CC[C@H]3C[C@@]12OC3(C)C	33951642	GXMJXGUEPXEOGR-NLRWUALESA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC(C)c1ccccc1-c1ccc2[nH]ncc2c1	169329418	GNHMXTAFCQXTQG-UHFFFAOYSA-N	236.318	4.353	0	1	BIAF	
CC(=CCO)CC[C@@]1(C)C(C)=CCC[C@@H]1C	2356323215	AGSSBQWESDSART-GJZGRUSLSA-N	222.372	4.088	0	1	BIAF	
CC(=O)[C@@H]1CC=C([C@@H]2CC=C(C)C2(C)C)CC1	64624702	JASOUWGPTSAWIG-HIFRSBDPSA-N	232.367	4.294	0	1	BIAF	in-vitro
CCC1=C[C@@H]2[C@@H](C(C)C)CC[C@]2(C)C(=O)CC1	1857600446	VCIXCIDCKLDYBT-FMKPAKJESA-N	234.383	4.374	0	1	BIAF	
CCC/C=C/c1ccc2cc(C(=O)O)ccc2c1	143375282	KOPHOWIEMNWJGZ-SNAWJCMRSA-N	240.302	4.351	0	1	BIAF	
CCc1sc2c(C)c(C)sc2c1C	222195574	UOXWAYCEYYLEOR-UHFFFAOYSA-N	210.367	4.450	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@H]1C[C@H]1CC[C@@]2(C)OC1(C)C	257525224	QRVMFXFSGYDNJI-XLFUENPSSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
C1=C(c2cc3c4c(cccc4n2)CC3)CCCC1	587212478	AXSONPKTBQATOB-UHFFFAOYSA-N	235.330	4.291	0	1	BIAF	
CC1(C)CCC[C@]2(C)c3cocc3CC[C@H]12	15159614	MPZXOTRFHATPCS-UKRRQHHQSA-N	218.340	4.310	0	1	BIAF	biogenic
c1cc(-c2ccc3ccncc3c2)c2cc[nH]c2c1	1240711413	NLLICQMBXSLJAS-UHFFFAOYSA-N	244.297	4.383	0	1	BIAF	
CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C	2356507058	OULROVQTHHSDPX-QVHKTLOISA-N	204.357	4.415	0	1	BIAF	
Fc1cc2cc(-c3ccsc3)cnc2cc1F	13737708	RAEOQRGQVOSWAJ-UHFFFAOYSA-N	247.269	4.242	0	1	BIAF	in-vivo
CC1=CC[C@H](C2=CCC[C@@H]([C@@H](C)O)C2)C1(C)C	64624695	KKFBUXJYSHZSPC-UMVBOHGHSA-N	234.383	4.086	0	1	BIAF	in-vitro
CCCN1CCC(c2coc3ccccc23)CC1	95561342	RPDHXGXUGMGVAU-UHFFFAOYSA-N	243.350	4.022	0	1	BIAF	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)CC[C@]12O3	238746587	WABYSPBNXHXFIQ-YJNKXOJESA-N	222.372	4.160	0	1	BIAF	
CCCCCC=C[C@H]1C=CCC[C@H]1C(C)=O	2356379113	IMHIJGMIQCMEIW-GJZGRUSLSA-N	220.356	4.294	0	1	BIAF	
CC(C)[C@@H]1CC[C@@H](C)[C@]23CC[C@](C)(C[C@@H]12)O3	166391607	GGAOJWVHWUKGNQ-GZBLMMOJSA-N	222.372	4.016	0	1	BIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586886550	CLYRDWFQIGJSJP-LKFCYVNXSA-N	248.757	4.428	0	1	BIAF	
O=Cc1ccc([C@@H]2CCC[C@@H]3CCC[C@H]32)cc1	2356481570	UNOGROVFYQENEL-IMJJTQAJSA-N	228.335	4.183	0	1	BIAF	
CCCCC=CCCCCCCCCN	2356737727	SYBPSIUVPQXFOU-UHFFFAOYSA-N	211.393	4.422	0	1	BIAF	
CO[C@@H]1c2c(C)coc2C[C@H]2CCC[C@@H](C)[C@]12C	15220922	JRLLKNNCOWNIBL-BHTHQVBYSA-N	248.366	4.274	0	1	BIAF	in-man
Cc1cc2occ(C)c2c2c1CCC[C@@H]2C	59778411	QUNSESJRLJEVEV-VIFPVBQESA-N	214.308	4.489	0	1	BIAF	
CC(C)(C)C(=O)c1coc2ccc(Cl)cc12	587276065	JJMLTTOHBIISHS-UHFFFAOYSA-N	236.698	4.315	0	1	BIAF	
CCCCC1=C(CCC)[C](N)c2ccccc2N1	2356824385	CSUVGVJWYZXEHV-UHFFFAOYSA-N	243.374	4.195	0	1	BIAF	
CC1(C)CCC[C@]2(C)c3occc3CC[C@H]12	1616753	UWERXMNLYPEUNC-DOMZBBRYSA-N	218.340	4.310	0	1	BIAF	biogenic
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	5651051	FGHREPYEIHRUKM-AAVRWANBSA-N	240.387	4.037	0	1	BIAF	in-vitro
[C-]#[N+]c1ccccc1/C=C/c1ccccc1	136464605	SOVOGFAABQQIBV-VAWYXSNFSA-N	205.260	4.408	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586893709	YHKJOERNQWJOJA-YGRLFVJLSA-N	248.757	4.428	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@@]1(C)C[C@@H]1CC[C@@]2(C)OC1(C)C	2356560932	KCGWGLXQHUVIOD-VRUQUDLLSA-N	236.399	4.406	0	1	BIAF	
CS[C@@H]1C=C(C(C)C)CC[C@]1(C)SC	5715511	HDMDTBNXVLZBIK-NEPJUHHUSA-N	230.442	4.216	0	1	BIAF	
c1ccc2c(c1)[nH]c1c3c(ccc12)CCCC3	35882312	OOCBASGHISDDOY-UHFFFAOYSA-N	221.303	4.200	0	1	BIAF	in-vivo
C[C@@H]1CC=C2[C@H]1C[C@H]1CC[C@@]2(C)C1(C)C	257394845	CGKPYZICXYDFLF-MCYUEQNJSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CCCCCC=CCCCCCCCO	2356466844	USXIHYYSGSBNAK-UHFFFAOYSA-N	212.377	4.456	0	1	BIAF	
CC1=C[C@@H]2Cc3occc3C(C)(C)[C@H]2CC1	15222105	OSSOIKJYWQAIQR-NEPJUHHUSA-N	216.324	4.086	0	1	BIAF	biogenic
CCCCCCc1ccc(-c2cncnc2)cc1	144601085	XDBFPGOAPSQAEQ-UHFFFAOYSA-N	240.350	4.266	0	1	BIAF	
CC1=CC[C@H]([C@](C)(N)CC=CC(C)C)CC1	2356606385	NOFYCTPOUUJBFL-LSDHHAIUSA-N	221.388	4.053	0	1	BIAF	
CC1=CCC2=C(C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C	85738969	ABTDAARSCHTOMI-IHRRRGAJSA-N	202.341	4.335	0	1	BIAF	biogenic,in-vitro
CC[C@H]1CCCc2nc3cccc4c3c(c21)CC4	587215689	RMTSEOKJXSQBBB-NSHDSACASA-N	237.346	4.163	0	1	BIAF	
O=Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12	587635791	SPDURSCWNPMMHF-UHFFFAOYSA-N	240.237	4.372	0	1	BIAF	
CC1=C[C@@]23O[C@@H](CCC2(C)C)C(C)=C3CC1	15161278	HBZPFOFGXNILSW-ZFWWWQNUSA-N	218.340	4.001	0	1	BIAF	biogenic
Cc1cc(/C=C2\C=Cc3ccccc32)cc(C)c1N	36381090	NWDGWSQJSIOZRE-LFIBNONCSA-N	247.341	4.453	0	1	BIAF	
O=Cc1ccc([C@@H]2CCC[C@H]3CCC[C@@H]32)cc1	2356481571	UNOGROVFYQENEL-KBMXLJTQSA-N	228.335	4.183	0	1	BIAF	
CC(C)=CCC[C@H](C)CCC/C(C)=C/CO	2039610	XOTVPLZGIIGSKR-AYYGCFCKSA-N	224.388	4.478	0	1	BIAF	
CC1=C[C@@H]2c3c(C)coc3C[C@@H](C)[C@@H]2CC1	14828228	YONZCIKAMCMODD-WXHSDQCUSA-N	216.324	4.220	0	1	BIAF	biogenic
C=C/C(C)=C\CC[C@@H](C)Cc1cc(C(=O)O)co1	15120756	OBTTZAFAGQEVHZ-HUMZTAOYSA-N	248.322	4.069	0	1	BIAF	
C[C@@H]1CCC[C@@]2(C)CC[C@H]3C[C@@]12OC3(C)C	33830688	HVAVUZLEYSAYGE-PAPYEOQZSA-N	222.372	4.160	0	1	BIAF	biogenic,in-vitro
C/C(=C\Cc1occc1C)Cc1cc(C)co1	33845078	KATZGWUZXSGURX-NYYWCZLTSA-N	230.307	4.221	0	1	BIAF	
CC[C@H](C)c1cccc2c(C)cc(C)nc12	238781696	VDZLZLGLWOGPIC-JTQLQIEISA-N	213.324	4.365	0	1	BIAF	
CO[C@]1(C)CC[C@]23[C@H](C)CC[C@H](C(C)C)[C@@H]2[C@H]31	2356454381	KGDMYCGPRNMUSW-FWXGHANASA-N	236.399	4.120	0	1	BIAF	
C[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@H]3C	2356489091	JJTQQGNEXQKQRF-JYKNGBAOSA-N	206.373	4.495	0	1	BIAF	
Fc1ccc(-c2cc(-c3ccccc3)on2)cc1	34253019	IBRZPIAZKNCWFP-UHFFFAOYSA-N	239.249	4.148	0	1	BIAF	
CCC(=O)[C@@H]1CC=C(CCC=C(C)C)CC1	216577651	NQAAPQHAMZZYIR-CQSZACIVSA-N	220.356	4.438	0	1	BIAF	
CC1(C)[C@H]2CC[C@]3(C2)[C@H]1C(CCO)=CCC3(C)C	59778615	FGNGZCVKAOROFW-ZQIUZPCESA-N	248.410	4.168	0	1	BIAF	in-vitro
CC1(C)C2=CC=CC(C)(C)[C@]23C=C[C@@H]1C3	100830714	MOLSSUUBCUMURN-ABAIWWIYSA-N	200.325	4.111	0	1	BIAF	in-man
C1CC[C@H](C[C@H](C2CCCC2)C2CCC2)NC1	1772588110	QRXKEUKZNTXUSK-HZPDHXFCSA-N	235.415	4.125	0	1	BIAF	
CCC=CCCC[C@@H]1CC[C@H](C)[C@@H]2CCCN21	2356577941	XWQTZZRSURTNFY-XHSDSOJGSA-N	235.415	4.386	0	1	BIAF	
C=C1O[C@]2(OC)C[C@@]3(C)CCCC[C@@H]3CC2=C1C	2356656967	PVXKCPHTCXVMAV-FVQBIDKESA-N	248.366	4.180	0	1	BIAF	
CC1=C[C@@H]2c3cc(O)ccc3OC(C)(C)[C@H]2CC1	14724899	OBJJEVJNCDBGOD-OCCSQVGLSA-N	244.334	4.003	0	1	BIAF	biogenic
CC(C)=CCc1c(C)c(O)c2ccccc2c1O	64622153	NDCOZNXXVWWVAO-UHFFFAOYSA-N	242.318	4.068	0	1	BIAF	in-vitro
C[C@H]1CC[C@H]2CCC3=C(C(=O)O)CC[C@]31C2(C)C	2356544212	HZJCTVZGABWKAW-XMZIXOGTSA-N	248.366	4.014	0	1	BIAF	
Oc1cc(Cc2ccccc2)cc2ccccc12	27194130	FSIJBIUONPSYQC-UHFFFAOYSA-N	234.298	4.136	0	1	BIAF	
CC[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45351288	YHBYDOPZUKPEPP-ZDUSSCGKSA-N	249.317	4.107	0	1	BIAF	
COC(=O)CCCC[C@@H](C)CCCC(C)C	2356431914	JTWLXNNSKYAPAD-CYBMUJFWSA-N	228.376	4.182	0	1	BIAF	
CC[C@@H](C)C(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356741621	DTDZVKDFZIZHNL-MCYUEQNJSA-N	222.372	4.064	0	1	BIAF	
C[C@@H]1CCCCN1Cc1csc2c1CCCC2	6895100	SPQPYTYZJMNCAR-GFCCVEGCSA-N	249.423	4.001	0	1	BIAF	
CC=CC[C@@H](O)c1cc2occ(C)c2cc1C	2356552891	HDTWJKXKJRROSS-CQSZACIVSA-N	230.307	4.049	0	1	BIAF	
CC(=CCC[C@H](C)C1=CC=C(C)CC1)CO	2356620603	YQJDEISISMGJAB-AWEZNQCLSA-N	220.356	4.008	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2cccc(Cl)c2[nH]1	586889469	LOIMPQVPORQXBO-SDBXPKJASA-N	234.730	4.120	0	1	BIAF	
CC1=CC(C)=CN(Cc2ccc(Cl)cc2)[CH]1	2356582351	GCMQEJNZAUWRPB-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/C[C@@H](C)[C@H](O)CC1	95911926	JXLVPCWSMFUWOE-GJQBIKAXSA-N	222.372	4.086	0	1	BIAF	biogenic,in-vitro
CC(C)=CCC/C(C)=C/CC/C(C)=C\CNC=O	138831854	PDBXISFZFHLDEE-VGJYFWKZSA-N	249.398	4.152	0	1	BIAF	
C1=Cc2nc3cccc4c3c(c2CCCC1)CC4	587215436	NXYPFDVOEONHPU-UHFFFAOYSA-N	235.330	4.073	0	1	BIAF	
CC(C)(C)c1cccc2nc(C=C3CCC3)[nH]c12	587964695	GOKORMCRAVHUEW-UHFFFAOYSA-N	240.350	4.428	0	1	BIAF	
CCCCCc1nc2cccc3c2c(c1C)CC3	587213084	GGGIEUILLNBHMV-UHFFFAOYSA-N	239.362	4.375	0	1	BIAF	
C=CC=CCCC[C@@H]1CC[C@H](C)[C@@H]2CCCN21	2356429517	XLAYASFHGYFLKJ-XHSDSOJGSA-N	233.399	4.162	0	1	BIAF	
C[C@@H]1C=CCCC=CC=CCC=CCCC(=O)O1	2356537949	MAFNFUUZLCIVCY-OAHLLOKOSA-N	246.350	4.107	0	1	BIAF	
FC(CNCCc1ccccc1)=C1CCCCC1	13611599	XUKGUUREEFFZLT-UHFFFAOYSA-N	247.357	4.006	0	1	BIAF	
CC1=CC[C@@H]2C(=C1)c1c(C)coc1C[C@@H]2C	15153791	UEAPOVJEVUNJHK-JQWIXIFHSA-N	214.308	4.130	0	1	BIAF	biogenic
O=Nc1c(-c2ccccc2)[nH]c2cccc(F)c12	587634777	DXDWKKXBHQPSJH-UHFFFAOYSA-N	240.237	4.372	0	1	BIAF	
CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CC[C@@H]3C(C)C	57988166	VLXDPFLIRFYIME-ZSAUSMIDSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
Cc1cc(O)c2c(c1O)[C@@H](C(C)C)CC[C@@H]2C	13381418	RWBUVZSVRZNNSN-GXSJLCMTSA-N	234.339	4.043	0	1	BIAF	biogenic
CC[C@@H]1C[C@@H](C[C@@H](C)CCCC(C)C)OC1=O	15213096	ULLOYADYWAAQIV-BFHYXJOUSA-N	240.387	4.181	0	1	BIAF	endogenous,in-man
C[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@@H]13)[C@@]42C	238741172	XPWRIXBORAHMCD-GALFJALPSA-N	204.357	4.105	0	1	BIAF	
CC(C)[C@]1(Cl)CCC[C@@](C)(Cl)C1	2356441448	SCHICFGKWQFPOF-ZJUUUORDSA-N	209.160	4.192	0	1	BIAF	
C=C1O[C@]2(OC)C[C@@]3(C)CCCC[C@H]3CC2=C1C	2356656968	PVXKCPHTCXVMAV-NUEKZKHPSA-N	248.366	4.180	0	1	BIAF	
Cc1ccc2c(c1)[nH]c1c(F)cc(F)c(F)c12	653687467	OZINUCCBJZDHAE-UHFFFAOYSA-N	235.208	4.047	0	1	BIAF	
CC1=CC[C@@H](C2=CCC[C@H](C(C)(C)O)C2)C1(C)C	64624751	OKPMYXNNCIXWPF-GJZGRUSLSA-N	248.410	4.476	0	1	BIAF	in-vitro
CC1(C)[C@@H]2CC[C@]1(C)CN(CC1CCCCC1)C2	101265469	OZWVJQQHNHWAKC-NVXWUHKLSA-N	249.442	4.325	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cccc(Cl)c2[nH]1	586889467	LOIMPQVPORQXBO-OQPBUACISA-N	234.730	4.120	0	1	BIAF	
CC[C]1C=CN(Cc2ccc(Cl)cc2)C=C1	2356818507	HYUQFQWUNTUJBH-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
C/C1=C/CC[C@@](C)(O)/C=C/[C@@H](C(C)C)CC1	15255327	RHCTXHCNRLCYBN-GWVGWQBCSA-N	222.372	4.086	0	1	BIAF	
C[C]1C=CN(Cc2cccc(Cl)c2)C=C1C	2356827467	ITXBMBSFZDUPNN-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H](C)CC[C@@H]3[C@H]([C@H]12)C3(C)C	2356575615	UIDUJXXQMGYOIN-KLVXDSBYSA-N	206.373	4.351	0	1	BIAF	
C[C@@H]1CCC[C@]2(C)CC[C@H]3C[C@@]12OC3(C)C	33830689	HVAVUZLEYSAYGE-AYRXBEOTSA-N	222.372	4.160	0	1	BIAF	
CC(C)=CC[C@H]1N[C@@H](c2ccoc2)CC[C@@H]1C	14615767	WUDDGBDUMAQJQV-NWANDNLSSA-N	233.355	4.065	0	1	BIAF	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]12	100781168	YPZUZOLGGMJZJO-WMHQRMGPSA-N	236.399	4.408	0	1	BIAF	endogenous,in-man
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586893704	YHKJOERNQWJOJA-HZMBPMFUSA-N	248.757	4.428	0	1	BIAF	
C=CC(C)=CC=C[C@@](C)(O)CCC=C(C)C	2356489374	VJBVZYOKPWWGLN-HNNXBMFYSA-N	220.356	4.172	0	1	BIAF	
CC1=CC[C@H]2C(=C1)c1c(C)coc1C[C@@H]2C	15153797	UEAPOVJEVUNJHK-CMPLNLGQSA-N	214.308	4.130	0	1	BIAF	biogenic
CCCCCc1ccc2cc(CO)ccc2c1	143371364	ZISZDKAICJKBRX-UHFFFAOYSA-N	228.335	4.065	0	1	BIAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCC3)[C@@H]1CC2	2356358731	VXIUIUYZGNCHKA-WBTNSWJXSA-N	248.410	4.288	0	1	BIAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Nc1ccccc1)C2	12436594	GQQDHADMSIWBFT-INWMFGNUSA-N	229.367	4.313	0	1	BIAF	
CCC[C@@H](C)Nc1c(C(C)C)nc2ccccn12	72177989	VBRYCZFYDAAYHD-GFCCVEGCSA-N	245.370	4.058	0	1	BIAF	
CC1=CC[C@H]2[C@H]1C[C@H]1CC[C@]2(C)C1(C)C	95884209	MFZCTLBGRIJIGW-OSFYFWSMSA-N	204.357	4.415	0	1	BIAF	
CC(C)=CCC[C@H](C)c1cc(O)c(C)cc1O	13377450	JDVXIPAYEGESKD-NSHDSACASA-N	234.339	4.256	0	1	BIAF	biogenic
CCCCC[C@]1(C)C=Cc2ccc(OC)cc2O1	27527127	YQZDFOAWPXOYFE-MRXNPFEDSA-N	246.350	4.440	0	1	BIAF	
C[C@@H]1CC[C@@H]2[C@H]1C[C@H]1C=C[C@]2(C)C1(C)C	85509819	MEGCVIPJCHWYOK-VVSAWPALSA-N	204.357	4.271	0	1	BIAF	biogenic,in-vitro
C[C@@H]1CCC[C@@H]2CC[C@@H]3[C@H](C3(C)C)[C@@]12C	2356556733	MKGHZTWCWRGKCY-HVNMYJMUSA-N	206.373	4.495	0	1	BIAF	
CC1=C[C@@H]2C(C)(C)CCCC(=O)[C@]2(C)CC1	14559996	ONVBTIRUZXIQMC-IUODEOHRSA-N	220.356	4.128	0	1	BIAF	biogenic
CC(=O)[C@@H]1[C@@H](C(C)C)CC[C@@]2(C)CCC[C@H]12	15214525	SSCVGFQOFLDIGI-KBUPBQIOSA-N	222.372	4.064	0	1	BIAF	endogenous,in-man
CC1(C)C2=CC=CC(C)(C)[C@@]23C=C[C@H]1C3	100830716	MOLSSUUBCUMURN-XHDPSFHLSA-N	200.325	4.111	0	1	BIAF	in-man
CNC1(c2cc3ccccc3s2)CCCCC1	1657599	PADRKBFCCOWJKU-UHFFFAOYSA-N	245.391	4.280	0	1	BIAF	
CC1=C(CC/C(C)=C\OC=O)C(C)(C)CCC1	13508368	MJURCEOLOMHLAX-BENRWUELSA-N	236.355	4.370	0	1	BIAF	
CC(C)=CC[C@H]1C(C)=CCc2c(O)ccc(O)c21	103237233	DNRTVBBBBIIOHX-LBPRGKRZSA-N	244.334	4.040	0	1	BIAF	
CC[C@@H](N=O)/C(C)=C/c1cncc2ccccc12	169723667	KQZXZRAEAPZDGW-KUCQQTCKSA-N	240.306	4.183	0	1	BIAF	
c1cc2c3c(c4c(nc3c1)[C@H](C1CC1)CCC4)CC2	587215259	KJFXKQCKWZTFOP-ZDUSSCGKSA-N	249.357	4.163	0	1	BIAF	
CC1(C)CCC[C@]2(C)O[C@H](c3ccoc3)C[C@@H]12	14421122	STADREBSZNDZTL-YDHLFZDLSA-N	234.339	4.326	0	1	BIAF	biogenic
C[C@@H]1CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C	59585932	HVAVUZLEYSAYGE-UXOAXIEHSA-N	222.372	4.160	0	1	BIAF	biogenic,in-vitro
C[C@H]1CC[C@@H]2[C@@H]([C@@H]3C1=CC[C@@H]3C)C2(C)C	100780070	KDDAGEWDPAMROQ-ZMQVJYHMSA-N	204.357	4.271	0	1	BIAF	endogenous,in-man
Cc1[nH]c2cc(F)ccc2c1-c1ccc(F)cc1	587634935	VLVWLLXWWXUGRT-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
C=C1[C@@H](C)CCC[C@]1(C)CCC(=O)C(C)C	14772495	YXODHUFGDCZHSC-SWLSCSKDSA-N	222.372	4.374	0	1	BIAF	biogenic
c1ccc2c(c1)CC[C@H]1[C@@H](c3ccsc3)[C@H]21	100766920	LFQRCKYTAFAFTL-RRFJBIMHSA-N	226.344	4.192	0	1	BIAF	
CC1=C[C@@H]2C[C@@H](C)[C@]1(C)CCc1ccoc12	195352456	ONWLIEGVFPRFSF-UXIGCNINSA-N	216.324	4.302	0	1	BIAF	
CCc1ccc2nc([C@H]3C[C@]3(C)CC)[nH]c2c1	586889529	LYTDNQQCKQPJNS-ABAIWWIYSA-N	228.339	4.029	0	1	BIAF	
COc1ccc(/C=C\c2cc(F)cc(F)c2)cc1	13607312	JXXRRHGSTQRHIL-IHWYPQMZSA-N	246.256	4.144	0	1	BIAF	
CCC/C=C/c1nc2ccccc2n2cccc12	28641468	VSOQALWWURQKFZ-XBXARRHUSA-N	236.318	4.301	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)[C@@H](CCC[C@H]1C)C2	257471010	LCYZOSVRKHROOX-TYNCELHUSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	31771078	FGHREPYEIHRUKM-REWJHTLYSA-N	240.387	4.037	0	1	BIAF	in-vitro
CC1=CC[C@@H]([C@@]2(C)CCC=C(C)CO2)CC1	15153208	MJLUPFUUUNVTOJ-HUUCEWRRSA-N	220.356	4.248	0	1	BIAF	biogenic,in-vitro
CCC/C=C/C=C/CCCCCCCO	59321777	IJRPUVULRFPWGC-YTXTXJHMSA-N	210.361	4.232	0	1	BIAF	
CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C	62592264	HICYDYJTCDBHMZ-SFDCQRBFSA-N	204.357	4.415	0	1	BIAF	biogenic,in-vitro
CC[C@H](C)C(=O)c1coc2ccc(Cl)cc12	587276443	PKLUFLNRZXDBRR-QMMMGPOBSA-N	236.698	4.315	0	1	BIAF	
C[C@@]12CC[C@@H](C3=C(CCC3)C1)N2c1ccccc1	95568141	YIUBQZQNTDNLIH-DLBZAZTESA-N	239.362	4.298	0	3	BIAF	
CC(C)=C1C/C=C(\C)CC/C=C(\C)[C@H](O)C1	15255595	URBDUDPFJJLTRI-HNFPJAEESA-N	220.356	4.150	0	1	BIAF	
C=C(c1ccc2ccccc2n1)c1cccs1	72138602	JJPVTZYQOYVCBK-UHFFFAOYSA-N	237.327	4.358	0	1	BIAF	
Cc1cccc([C@]2(C)CCCC2(C)C)c1	85835780	BBZBREYBGRYINI-HNNXBMFYSA-N	202.341	4.463	0	1	BIAF	
c1nc(CCCCCCC2CCCCC2)c[nH]1	89456302	PUFDWQVRJICSFZ-UHFFFAOYSA-N	234.387	4.483	0	1	BIAF	
CCC[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@@H]1N2C	100720407	ZWPCJQABQGIZIQ-NXOAAHMSSA-N	243.394	4.053	0	1	BIAF	
CC(=CCO)CCC=C(C)CCCC(C)C	2356545653	MLNZDKSOEQLQOL-UHFFFAOYSA-N	224.388	4.478	0	1	BIAF	
CC1=C[C@H]2Cc3occc3C(C)(C)[C@H]2CC1	1616679	OSSOIKJYWQAIQR-RYUDHWBXSA-N	216.324	4.086	0	1	BIAF	biogenic
C=C(c1ccc(C)cc1)c1cc(CC)ccc1O	28761231	FBVDDDMOBRZAOC-UHFFFAOYSA-N	238.330	4.325	0	1	BIAF	
CC1=Cc2c(C(C)C)ccc(C)c2CC1	85491480	VTUZIFHLLUSULC-UHFFFAOYSA-N	200.325	4.468	0	1	BIAF	endogenous,in-man
CC1=C[C@@H](CCCC(C)C)C(C)(C)C[C@@H]1O	2356795042	IFUDMQXRXBLRFZ-KGLIPLIRSA-N	224.388	4.166	0	1	BIAF	
CN1CC=C(c2ccccc2-c2ccccc2)CC1	13605845	HRQXKBYTRVPPQZ-UHFFFAOYSA-N	249.357	4.073	0	1	BIAF	
C[C@@H]1CCCCCCCCCCC(=O)OC1	14593788	NFNWPPOMMYDNFQ-CYBMUJFWSA-N	226.360	4.080	0	1	BIAF	endogenous,in-man
C/C1=C\C[C@H](C(C)(C)O)CC/C(C)=C/CC1	34597738	SDMLCXJKAYFHQM-MKJLVJGCSA-N	222.372	4.230	0	1	BIAF	
C[C@H]1CC[C@H]2C[C@@]3(OC2(C)C)[C@@H](C)CC[C@H]13	85692368	GXMJXGUEPXEOGR-XOBFJNJYSA-N	222.372	4.016	0	1	BIAF	in-man
CC1=CC[C@](C)(c2ccc(C)cc2)CC1	2356726619	YYZXYBMSCGFVMH-HNNXBMFYSA-N	200.325	4.383	0	1	BIAF	
CC(C)=CC=C[C@]1(C)CCCc2ccoc21	2356578375	PDVYRJFHCYGIHG-OAHLLOKOSA-N	216.324	4.396	0	1	BIAF	
C1=C(c2ccc3ccccc3c2)C[C@H]2CC[C@H]1O2	101501501	OLJSMOSQGDQUGA-IAGOWNOFSA-N	236.314	4.175	0	1	BIAF	
CC1=CCC[C@@H](C)CCc2c(C)coc2C1	2356559189	ZTKVJHVJKDVVES-LLVKDONJSA-N	218.340	4.439	0	1	BIAF	
CC1=C(C)[C@@]2(C)CCc3ccoc3[C@@H](C1)C2	14612106	JUGJEHWLDDISRZ-ZFWWWQNUSA-N	216.324	4.446	0	1	BIAF	biogenic
c1ccc2c(c1)[C@@H]1CCCC[C@]21N1CCCCC1	27527046	YSXPXBOBMSADAA-IRXDYDNUSA-N	241.378	4.039	0	1	BIAF	
CCC/C=C\CC/C=C\CCCCOC(C)=O	59725159	FPIQRKOQQGYNLX-WBHJMADESA-N	238.371	4.413	0	1	BIAF	
Cc1cc(O)c2c(c1)O[C@H](C)C1=C2C[C@H](C)CC1	2356372386	DDXORDFHAMKCPA-MWLCHTKSSA-N	244.334	4.055	0	1	BIAF	
C[C@@H]1CC=C[C@]2(CC=C[C@H]3CCC[C@@H]32)C1	2356393917	XOEYBYPTXWXMEE-KBXIAJHMSA-N	202.341	4.335	0	1	BIAF	
CC1=C2CC[C@@H](C)[C@H]2[C@@H]2[C@H](CC1)C2(C)C	238757639	WGTRJVCFDUCKCM-CABNGKKXSA-N	204.357	4.415	0	1	BIAF	
Fc1ccc(/C=C/c2ccccc2F)c(F)c1	1772628060	AQFWKLBQXQGWEJ-AATRIKPKSA-N	234.220	4.274	0	1	BIAF	
C1=CCN(C2(c3cccs3)CCCCC2)CC1	4184	NDTNWLZCHFUWIS-UHFFFAOYSA-N	247.407	4.169	0	1	BIAF	
CC1(C)OC2(C3CCCCC3)CCC1CC2	85543411	YAVMSOONDTYYJN-UHFFFAOYSA-N	222.372	4.305	0	1	BIAF	biogenic,in-vitro
CC1=C[C@@H](O)CC(C)(C)[C@]1(C)CCC(C)C	238756758	RUUSVNHREYRUJC-UKRRQHHQSA-N	224.388	4.166	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2c(C)ccc(C)c2[nH]1	586889806	MVSPKOWZVNBEGW-ABAIWWIYSA-N	228.339	4.083	0	1	BIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccccc3[nH]2)C1	587969381	OJBOICILKNRMCB-VXGBXAGGSA-N	242.366	4.493	0	1	BIAF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@@H]1O	13377379	ZOYAMQNIYAMHTE-KKUMJFAQSA-N	222.372	4.086	0	1	BIAF	biogenic
O=C1CCC/C=C\CCCCCCCC1	13430397	XOEMDGMZEQVNDD-XQRVVYSFSA-N	208.345	4.416	0	1	BIAF	biogenic,in-vitro
C/C1=C/CC(C)(C)/C=C/C[C@@H](C)C(=O)CC1	33831643	XWFINABYEHNSEP-GIXZAIEYSA-N	220.356	4.294	0	1	BIAF	biogenic,in-vitro
Cc1cccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2)c1	61942349	FBNKVZSZTNXOQU-QAPCUYQASA-N	249.357	4.184	0	1	BIAF	
CC(C)=CCCC(C)=CCCC(C)=CC(=O)O	2356392987	WJHFZYAELPOJIV-UHFFFAOYSA-N	236.355	4.490	0	1	BIAF	
CC1=CC[C@@]23C1=C[C@@H](CC[C@@H]2C)C3(C)C	2356395321	PDOLVGILBAOSAM-ZOWXZIJZSA-N	202.341	4.335	0	1	BIAF	
C=CC=CCCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN21	2356429516	XLAYASFHGYFLKJ-OAGGEKHMSA-N	233.399	4.162	0	1	BIAF	
CC1(C)CCC[C@@]2(C)c3cocc3CC[C@@H]12	15159616	MPZXOTRFHATPCS-ZFWWWQNUSA-N	218.340	4.310	0	1	BIAF	biogenic
CCCCn1c2ccccc2c2ccnc(C)c21	38235457	YTEIPPQHWOWURI-UHFFFAOYSA-N	238.334	4.298	0	1	BIAF	
CCCCCNc1c(C(C)C)nc2ccccn12	72177988	CUHFHHOTVCZYOP-UHFFFAOYSA-N	245.370	4.060	0	1	BIAF	
CC1=CC[C@@H]2[C@H](C1)[C@H](C(C)C)[C@@H]1C[C@@]12C	2356491727	PFXFABJPDNHACA-AIEDFZFUSA-N	204.357	4.271	0	1	BIAF	
CC(C)=CCC[C@]1(C)CCC[C@H](C)[C@H]1C=O	14694131	VWOHYEGRTUNEJL-RRFJBIMHSA-N	222.372	4.374	0	1	BIAF	biogenic
C1=C[C@@H]2C[C@H]1C[C@H]2c1cc2c3c(cccc3n1)CC2	587214778	YTFKPILVMAACOP-NJZAAPMLSA-N	247.341	4.013	0	1	BIAF	
CC1=CC=C([C@]2(C)CCC(=O)C2(C)C)CC1	13412289	CPZUIEDKSQQGFD-HNNXBMFYSA-N	218.340	4.048	0	1	BIAF	biogenic
Cc1cccc([C@@]2(C)CCCC2(C)C)c1	85835784	BBZBREYBGRYINI-OAHLLOKOSA-N	202.341	4.463	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@H]3C)C2(C)C	103268554	UIDUJXXQMGYOIN-XADZXUCXSA-N	206.373	4.351	0	1	BIAF	biogenic
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586893708	YHKJOERNQWJOJA-QMTHXVAHSA-N	248.757	4.428	0	1	BIAF	
O=C1CCCCCC=CCC=CCC=CCCO1	2356527421	HFYIXBSONTUQFE-UHFFFAOYSA-N	248.366	4.333	0	1	BIAF	
CCCCCSc1ncc(CCCC)o1	40977211	DWIGCBSKBIJWRE-UHFFFAOYSA-N	227.373	4.300	0	1	BIAF	
CC1=CC[C@@H](C2=CC[C@H](C(C)(C)O)CC2)C1(C)C	64624745	YDECBIMWSQLJGP-GJZGRUSLSA-N	248.410	4.476	0	1	BIAF	in-vitro
CC1=C2[C@@H](CC1)[C@@H](C)CC[C@@H]1[C@@H]2C1(C)C	100780034	SPCXZDDGSGTVAW-ZKCLLBTKSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CC[C@]1(C)C[C@H]1c1nc2ccc(C)c(C)c2[nH]1	586892119	UEDWSOZAZZPSFH-XHDPSFHLSA-N	228.339	4.083	0	1	BIAF	
CCCCCC(=O)OCC[C@@H](CCC)SC	14589066	YCHLQQVZMIQEAC-GFCCVEGCSA-N	246.416	4.032	0	1	BIAF	endogenous,in-man
CCc1cccc2c(C)cc(-c3ccncc3)nc12	40393175	XMJRTIKPBKUDCR-UHFFFAOYSA-N	248.329	4.168	0	1	BIAF	
Clc1ccc2c(c1)CC/C2=C\c1cccnc1	13610774	GQENGHZHJWXFLG-XYOKQWHBSA-N	241.721	4.222	0	1	BIAF	in-vivo
Fc1ccccc1-c1cc2c3c(cccc3n1)CC2	587213962	UEWXJUHUHCYXCZ-UHFFFAOYSA-N	249.288	4.140	0	1	BIAF	
Cc1cc(C)c2[nH]c(C3(F)CCCCC3)nc2c1	587132733	UGRMAAZXRGNKPV-UHFFFAOYSA-N	246.329	4.309	0	1	BIAF	
CCc1nc2cccc3c2c(c1[C@@H](C)CC)CC3	587214039	NNANHKPHUXUDGG-NSHDSACASA-N	239.362	4.409	0	1	BIAF	
CC[C@H](C)C(=O)OCC=C(C)CCC=C(C)C	2356754236	PEQMAZJTEUEQJP-AWEZNQCLSA-N	238.371	4.268	0	1	BIAF	
O=Cc1ccc(/C=C2\C=Cc3ccccc32)cc1	5022656	VYEYUTOGWOFKME-LFIBNONCSA-N	232.282	4.067	0	1	BIAF	
Cc1cc2nc(C)c(-c3ccccc3)nc2cc1C	26287829	ULJBNYCHVNZBLA-UHFFFAOYSA-N	248.329	4.222	0	1	BIAF	
Cc1[nH]c2cccc(F)c2c1-c1ccc(F)cc1	587635054	ZHKLACWNIWCTHX-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC1=CC[C@@H](C(C)(C)O)CCC(C)=CCC1	2356519883	SDMLCXJKAYFHQM-AWEZNQCLSA-N	222.372	4.230	0	1	BIAF	
CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@@H](O)C1	2356669001	JJTAPKJBNBBXRN-CABCVRRESA-N	220.356	4.006	0	1	BIAF	
C[C@@H]1CC(=O)c2ccc(-c3ccccc3)cc21	35976142	GJLPABBVXMYOFT-LLVKDONJSA-N	222.287	4.044	0	1	BIAF	
CC1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]32[C@H]1C	59778928	OVRIZVNVMIWWMN-VNUKXSOBSA-N	204.357	4.415	0	1	BIAF	
C/C1=C\CC(C)(C)/C=C/C[C@@](C)(O)CCC1	100782233	ZLMAVMBYWKVCLV-FIXUBDJYSA-N	222.372	4.230	0	1	BIAF	endogenous,in-man
CCc1ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2c1	587968200	VZUFGVVJLHVYFB-DGCLKSJQSA-N	240.350	4.195	0	1	BIAF	
CC=CC=C[C@H]1CCCN1[C@@H](C)c1ccccc1	2356641519	SKEPMBHEDAMKTC-RDJZCZTQSA-N	241.378	4.344	0	1	BIAF	
CC1=C[C@H]2c3cc(O)ccc3OC(C)(C)[C@@H]2CC1	14724893	OBJJEVJNCDBGOD-GXTWGEPZSA-N	244.334	4.003	0	1	BIAF	biogenic
CSc1cc(-c2ccc(F)cc2)cs1	28366008	QSTXZAQQWDMQDT-UHFFFAOYSA-N	224.325	4.276	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@@H](C)c3ccoc3C[C@@]12C	15194535	NGSKTZPAGBXNRL-BVIHXZOGSA-N	218.340	4.382	0	1	BIAF	biogenic
CC1=C2O[C@@]3(C)CC[C@H](C(C)C)[C@@H]2[C@H]3CC1	59778971	OAXPUWUDEOULDN-BHPKHCPMSA-N	220.356	4.142	0	1	BIAF	
C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1O2	84616976	OLJSMOSQGDQUGA-SJORKVTESA-N	236.314	4.175	0	1	BIAF	
CC1=C[C@@H](O)CC(C)(C)[C@@]1(C)CCC(C)C	2356417144	RUUSVNHREYRUJC-HIFRSBDPSA-N	224.388	4.166	0	1	BIAF	
Cc1c[nH]c2cccc(-c3ccccc3)c12	96018584	XIXDIJZMIKTWJT-UHFFFAOYSA-N	207.276	4.143	0	3	BIAF	
CCCC[C@@H]1CCC[C@@]2(CCC[C@@H](C)O2)O1	14917070	SBSKAATZEJLZLE-MGPQQGTHSA-N	226.360	4.031	0	1	BIAF	biogenic
CC1=CC[C@@H](C2=CCC[C@@H]([C@@H](C)O)C2)C1(C)C	64624696	KKFBUXJYSHZSPC-NFAWXSAZSA-N	234.383	4.086	0	1	BIAF	in-vitro
Cc1c(CCC(C)C)oc2cc(C(=O)O)ccc12	72106505	PLDCIRZIXZQVGV-UHFFFAOYSA-N	246.306	4.028	0	1	BIAF	in-vitro
CC1=C2[C@@H](CC1)[C@H](C)CC[C@@H]1[C@@H]2C1(C)C	100780033	SPCXZDDGSGTVAW-LEKOTGGOSA-N	204.357	4.415	0	1	BIAF	endogenous,in-man
CC1=CC[C@]23[C@@H](C)CC[C@H]2C(C)(C)C[C@H]13	238731625	LWRQYYJLZXHPGU-SFDCQRBFSA-N	204.357	4.415	0	1	BIAF	
CC(C)=C1CC[C@@H]2CC(=O)C[C@@H](C)[C@@]2(C)C1	2356479400	OHQDWVUKAYOFSL-UXIGCNINSA-N	220.356	4.128	0	1	BIAF	
C[C]1C=CN(Cc2ccc(Cl)cc2)C=C1C	2356817606	LTKMVFXZHKCOLG-UHFFFAOYSA-N	232.734	4.167	0	1	BIAF	
c1ccc([C@H]2C[C@H](c3ccccc3)N=N2)cc1	39254916	OXKMXFFCZFWVQJ-HUUCEWRRSA-N	222.291	4.325	0	1	BIAF	
C[C@@H]1CC[C@@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@H]13)[C@]42C	104371047	XPWRIXBORAHMCD-VBNHKQTDSA-N	204.357	4.105	0	1	BIAF	in-man
CCCC/C=C\c1nc2ccc(F)c(F)c2[nH]1	587964659	AVCSLPIFNWWSEK-WAYWQWQTSA-N	236.265	4.045	0	1	BIAF	
CC1=CCC(C)(C)C[C@@H]2C[C@]2(C)C(=O)CC1	2356697511	JKPHAPPVNYODTG-DOMZBBRYSA-N	220.356	4.128	0	1	BIAF	
COC(=O)c1ccc2c(C)ccc(C(C)C)c2c1	13381376	XRXDGONKLFIUOF-UHFFFAOYSA-N	242.318	4.058	0	1	BIAF	biogenic
CC[C@]1(C)C[C@@H]1c1nc2cc(C)c(C)cc2[nH]1	586892703	VOHRODBXTBXRMJ-IAQYHMDHSA-N	228.339	4.083	0	1	BIAF	
CC(C)c1cccc([C@@H](C)C2CCC2)c1O	1772597482	OEJXAVKHSLOXHB-NSHDSACASA-N	218.340	4.419	0	1	BIAF	
CC1=CC[C@@H]2[C@]3(C)C[C@H]3[C@H]3C[C@@]12C3(C)C	2356495976	ACUZFFZHGMWLFN-BUONHZGMSA-N	202.341	4.025	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@@H](C[C@H]13)[C@]42C	100781031	XPWRIXBORAHMCD-KXPQCWJOSA-N	204.357	4.105	0	1	BIAF	endogenous,in-man
C=C/C=C/C=C\CCCCCCCCO	114638327	ISALVHMRHHEIHZ-ICWBMWKASA-N	208.345	4.008	0	1	BIAF	
C=Cc1ccc(-c2nc3c(C)ccc(C)c3[nH]2)cc1	586880856	HQIZRSXIWZVFCI-UHFFFAOYSA-N	248.329	4.490	0	1	BIAF	
C[C@@H]1CC[C@H]2C[C@]3(OC2(C)C)[C@H]1CC[C@H]3C	231183737	GXMJXGUEPXEOGR-DGMCESFYSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
CC1=C[C@@H]2[C@H](C=C1)[C@H](C)CC[C@@H]2C(C)C	2356449501	PAYPBTPGBHRBLY-TUVASFSCSA-N	204.357	4.437	0	1	BIAF	
C[C@@H]1CCC[C@@H]2CC[C@@H]3[C@H](C3(C)C)[C@]12C	2356556732	MKGHZTWCWRGKCY-FTQJZPFOSA-N	206.373	4.495	0	1	BIAF	
CC(C)=CCCC(C)=CC[C@@H]1CCCC1=O	2356317237	ZNSALEJHPSBXDK-AWEZNQCLSA-N	220.356	4.438	0	1	BIAF	
C=CC(C)=CC=C[C@H](C)CC(=O)CC(C)C	2356527267	AWGDIGKABLURJO-AWEZNQCLSA-N	220.356	4.316	0	1	BIAF	
C=C1O[C@]2(OC)C[C@]3(C)CCCC[C@@H]3CC2=C1C	2356656969	PVXKCPHTCXVMAV-VNQPRFMTSA-N	248.366	4.180	0	1	BIAF	
CC1=CCC[C@](C)(O)C=CC(C)(C)CCC1	2356766033	FZPDSGOTYHMYJT-HNNXBMFYSA-N	222.372	4.230	0	1	BIAF	
COC(=O)/C(C)=C1\CCC2=CCC[C@@H](C)[C@]2(C)C1	33950717	IQNNVJGAZGSJBO-IAQDNRCKSA-N	248.366	4.022	0	1	BIAF	
C[C@@H]1CC[C@]23OC(C)(C)[C@H](CC[C@H]2C)C[C@@H]13	238780871	IFJIYCZAVLQVNL-NTASLKFISA-N	222.372	4.016	0	1	BIAF	
Cc1cc2nc(C3=CCCC3)[nH]c2cc1Cl	586884484	QHGDCITWCOYCEL-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
Cc1coc2c1C[C@@]1(C)[C@H](C)CCC[C@@H]1C2	15219994	LCYZOSVRKHROOX-JMSVASOKSA-N	218.340	4.129	0	1	BIAF	endogenous,in-man
C/C=C/c1ccc(OCCC(C)C)c(OC)c1	38636855	AJAOXJQJCYZJNH-AATRIKPKSA-N	234.339	4.153	0	1	BIAF	
CC[C@H](N=O)/C(C)=C/c1cncc2ccccc12	169723668	KQZXZRAEAPZDGW-SHQCLWGWSA-N	240.306	4.183	0	1	BIAF	
CC(=C(C)c1ccc(O)cc1)c1ccc(O)cc1	2356311524	XPINIPXARSNZDM-UHFFFAOYSA-N	240.302	4.048	0	1	BIAF	
CC(C)=CC=C[C@@H](C)c1ccc(C)cc1O	2356381986	IXBCMCHYHRVVQL-CYBMUJFWSA-N	216.324	4.327	0	1	BIAF	
C[C@@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4[C@H](C[C@H]13)[C@]42C	104371040	XPWRIXBORAHMCD-NIDFBQPUSA-N	204.357	4.105	0	1	BIAF	in-man
CC1=CC[C@H]([C@@]2(C)CCC=C(C)CO2)CC1	15153211	MJLUPFUUUNVTOJ-LSDHHAIUSA-N	220.356	4.248	0	1	BIAF	biogenic
c1cc2c3c(cc([C@H]4C[C@H]5CC[C@@H]4C5)nc3c1)CC2	587214152	PKFDSKQFRTXICU-LNSITVRQSA-N	249.357	4.237	0	1	BIAF	
COC(=O)C(C)=C1CCC2=CCC[C@@H](C)[C@@]2(C)C1	2356627427	IQNNVJGAZGSJBO-BDJLRTHQSA-N	248.366	4.022	0	1	BIAF	
CC(/C=C/c1cccc2[nH]cc(C=O)c12)=C\Cl	95575410	OWLBYSCPSVERBE-WEYXYWBQSA-N	245.709	4.136	0	1	BIAF	
CC[C@@]1(C)C[C@H]1c1nc2c(C)ccc(C)c2[nH]1	586889813	MVSPKOWZVNBEGW-NHYWBVRUSA-N	228.339	4.083	0	1	BIAF	
Oc1ccc2cccc3c2c1[C@@H](c1ccco1)C=C3	49808214	WAZWRCPAAWRNEL-CYBMUJFWSA-N	248.281	4.297	0	1	BIAF	
C[C@@H]1CC[C@]2(C)C[C@H]3CC(C)(C)C=C3[C@@H]12	2356753848	KVSCZIPUFBVHBM-NLRBGTRBSA-N	204.357	4.415	0	1	BIAF	
CC1(C)CC(=O)C[C@@]2(C)[C@H]1CC[C@H]1C=CCC[C@H]12	2356805935	VLBMJAJQQGEDLZ-JJAZEVLHSA-N	246.394	4.374	0	1	BIAF	
Cc1ccc(-c2csc(CC3CC3)n2)cc1C	587921028	PNTCZJHOEFBERL-UHFFFAOYSA-N	243.375	4.379	0	1	BIAF	
CC1=CCC(C)(C)C=CC[C@@](C)(O)CCC1	2356504657	ZLMAVMBYWKVCLV-HNNXBMFYSA-N	222.372	4.230	0	1	BIAF	
CC(C)=CC[C@@H]1C(C)=CCc2c(O)ccc(O)c21	103237230	DNRTVBBBBIIOHX-GFCCVEGCSA-N	244.334	4.040	0	1	BIAF	
CCCC/C=C\c1nc2cc(OC)c(C)cc2[nH]1	587964630	AIOZDVKHODLLHU-FPLPWBNLSA-N	244.338	4.083	0	1	BIAF	
CC(C)=CCCC(C)=CCOCC(C)C	2356788166	WJRPOIOZEYYYBP-UHFFFAOYSA-N	210.361	4.352	0	1	BIAF	
CO[C@]12CCC(C)=C[C@@H]1[C@@H](C(C)C)CC[C@@H]2C	13381729	WPYWXKMNACRLCE-JJXSEGSLSA-N	236.399	4.430	0	1	BIAF	biogenic
CC(=CCCC(C)=C1CC=C(C)CC1)CO	2356804839	ZLZBWUVBBIRCMD-UHFFFAOYSA-N	220.356	4.152	0	1	BIAF	
CCCCC[C@@H]1CC[C@@H](OCc2ccccc2)O1	221023205	YJAPUDMCOBMJRE-CVEARBPZSA-N	248.366	4.289	0	1	BIAF	
CCCCCCc1ccc(-c2ncc[nH]2)cc1	1772648784	QKGIZYJQXNRYGW-UHFFFAOYSA-N	228.339	4.200	0	1	BIAF	
CC1=C[P@@](=O)(OC(C)C)CC(C)=C1Cl	1633155	LHDZLLWPCVALHO-CQSZACIVSA-N	234.663	4.120	0	1	BIAF	
Cc1ccc([C@H](C)CC(=O)CC(C)C)cc1	12153040	FWSUEHMNQCROMJ-CYBMUJFWSA-N	218.340	4.104	0	1	BIAF	biogenic
CCC[C@H](C)CC[C@@H](O)CC[C@@H](C)CC	15119745	YUCABFMYNWXOSM-IHRRRGAJSA-N	214.393	4.390	0	1	BIAF	
Cc1cccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2)c1	61942347	FBNKVZSZTNXOQU-MAUKXSAKSA-N	249.357	4.184	0	1	BIAF	
CC1(C)O[C@@]2(C)CCC[C@@]3(C)CC[C@@H]1C[C@H]32	39076277	XTWXRRVDVNEGRE-UXOAXIEHSA-N	222.372	4.160	0	1	BIAF	
Fc1ccc(/C=C/c2ccc(F)cc2F)cc1	103293602	VDNMIZGPUGMSHX-DAFODLJHSA-N	234.220	4.274	0	1	BIAF	
C[C@H]1C/C(=C\c2cccnc2)c2ccccc21	13610872	KMRIBBKLCIMDTB-LQELWAHVSA-N	221.303	4.129	0	1	BIAF	in-vivo
CC(C)C1=C[C@H]2Oc3ccccc3C[C@@]2(C)CC1	14724190	JCVVMRFAPQPJBD-IAGOWNOFSA-N	242.362	4.373	0	1	BIAF	biogenic
c1ccc(-c2cccc(-c3ccsc3)n2)cc1	40981105	IBWUVFAJLLDRPW-UHFFFAOYSA-N	237.327	4.477	0	1	BIAF	
Clc1cccc(Nc2nccc3occc23)c1	137869192	QLYMHNFNFSMMHX-UHFFFAOYSA-N	244.681	4.225	0	1	BIAF	
C=Cc1ccc(-c2nc3cc(CC)ccc3[nH]2)cc1	586880988	JCAAEMAFWJSXGU-UHFFFAOYSA-N	248.329	4.435	0	1	BIAF	
CCCC/C=C/c1nc2ccc(F)c(C)c2[nH]1	587965564	NDBAWHWCDBZYMU-VOTSOKGWSA-N	232.302	4.214	0	1	BIAF	
CCC[C@H](C)C[C@@H](C)CCC[C@@H](C)C(=O)OC	2356424031	OGIWJBHFWGCRAX-MELADBBJSA-N	242.403	4.428	0	1	BIAF	
CC(C)[C@@H]1CC[C@H](C)[C@]23CC[C@H](C)[C@@H]2[C@@H]13	2356710689	OLQIEHMOJCVFRY-PKCACUDHSA-N	206.373	4.351	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@@H]1C[C@H]1C=C[C@]2(C)C1(C)C	95884204	MEGCVIPJCHWYOK-BGPZULBFSA-N	204.357	4.271	0	1	BIAF	
Cc1ccc2[nH]c3c(F)cc(F)c(F)c3c2c1	653716272	LRURHEPLORPYKE-UHFFFAOYSA-N	235.208	4.047	0	1	BIAF	
c1ccc([C@@H]2C[C@H](c3ccccc3)N=N2)cc1	39254915	OXKMXFFCZFWVQJ-GASCZTMLSA-N	222.291	4.325	0	1	BIAF	
Cc1cc(Cl)cc2nc(C3=CCCC3)[nH]c12	586886134	ZXHVKCXJDOGIFY-UHFFFAOYSA-N	232.714	4.092	0	1	BIAF	
Cc1[nH]c2cccc(F)c2c1CC(F)=C(F)F	587633371	BQUYYGUHDHTAJO-UHFFFAOYSA-N	243.203	4.236	0	1	BIAF	
C/C1=C/CC[C@@H](C)/C=C/[C@H](C(C)(C)O)CC1	15255383	ZVZPKUXZGROCDB-VAYGVGCUSA-N	222.372	4.086	0	1	BIAF	
O=Cc1ccc([C@@H]2CCC[C@@H]3CCC[C@@H]32)cc1	85547986	UNOGROVFYQENEL-BPUTZDHNSA-N	228.335	4.183	0	1	BIAF	biogenic,in-vitro
CC1=CCC=C(C)Cc2occ(C)c2CC1	2356470946	LLMABWLTETUQQS-UHFFFAOYSA-N	216.324	4.359	0	1	BIAF	
CC(=CCCc1ccoc1)CC(=O)CC(C)C	2356566472	ILWBIDIEAHLKTC-UHFFFAOYSA-N	234.339	4.164	0	1	BIAF	
C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@@H]1O2	101501496	OLJSMOSQGDQUGA-IRXDYDNUSA-N	236.314	4.175	0	1	BIAF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC[C@]2(C)C1	2356564804	DARGZAMDZQGEGE-YUELXQCFSA-N	222.372	4.208	0	1	BIAF	
CC1=CC[C@H]2[C@@H](C1)c1c(O)cccc1OC2(C)C	27768195	BASZVWQQTWCPJX-NEPJUHHUSA-N	244.334	4.003	0	1	BIAF	
Cc1cccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2)c1	102845840	FBNKVZSZTNXOQU-CRAIPNDOSA-N	249.357	4.184	0	3	BIAF	
CC(C)=CCC[C@@]1(C)CCc2cc(O)ccc2O1	14592946	DQTRQLFOZHHUHJ-INIZCTEOSA-N	246.350	4.222	0	1	BIAF	biogenic
COc1ccc(/C=C/c2cccc(F)c2)cc1	40575343	DDBIHJHDKFEUKQ-AATRIKPKSA-N	228.266	4.005	0	1	BIAF	
C[C@@H]1c2c(nc3cccc4c3c2CC4)CC[C@H]1C	587215976	XOTLJRIOMQUGEI-MNOVXSKESA-N	237.346	4.019	0	1	BIAF	
CC1=CCC[C@@H](C)C=CC(C)(C)[C@@H](O)CC1	2356540071	LDRHZUHCJRKJBQ-KGLIPLIRSA-N	222.372	4.086	0	1	BIAF	
CC1(c2ccc(O)cc2)C2CCCC1CCC2	13588104	CPTRAZMQFZYHET-UHFFFAOYSA-N	230.351	4.250	0	1	BIAF	
CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@]2(C)[C@H]13	100072565	VLXDPFLIRFYIME-LXFSFDBISA-N	204.357	4.271	0	1	BIAF	in-vitro
CCC=CC=CC=CC=CC=CCCOC(C)=O	2356690853	NGZNPDYROWEICK-UHFFFAOYSA-N	246.350	4.131	0	1	BIAF	
Fc1cccc(/C=C/c2cccc(F)c2)c1	114424085	RLPVRGKEDHEXPC-BQYQJAHWSA-N	216.230	4.135	0	1	BIAF	
CCCCC/C=C\CCCCCCCO	14722574	USXIHYYSGSBNAK-SREVYHEPSA-N	212.377	4.456	0	1	BIAF	
C[C@@H]1CC[C@H]2[C@H]1C[C@H]1CC[C@@]2(C)OC1(C)C	257525222	QRVMFXFSGYDNJI-DGMCESFYSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
c1cc2c3c(cc([C@@H]4C[C@H]5CC[C@@H]4C5)nc3c1)CC2	587214154	PKFDSKQFRTXICU-NJZAAPMLSA-N	249.357	4.237	0	1	BIAF	
Cc1ccc([C@H](C)C/C=C\C(C)C)c(O)c1	238786198	IPNSRKDNQVFFHJ-CFHLNLSMSA-N	218.340	4.406	0	1	BIAF	
CCCCC/C=C\C/C=C/CCCC(=O)OC	14722253	UZFMPMFXZHNDLT-QEFCTBRHSA-N	238.371	4.413	0	1	BIAF	endogenous,in-man
Cc1nc(-c2ccccc2-c2ccccc2)[nH]c1C	45356863	RYFIKZAZYWPLMS-UHFFFAOYSA-N	248.329	4.361	0	1	BIAF	
C[C@H]1C/C(=C/c2cccnc2)c2ccccc21	13610878	KMRIBBKLCIMDTB-GVIGZQTCSA-N	221.303	4.129	0	1	BIAF	in-vivo
CC(=O)[C@H]1CCC(C)=C1c1occc1C(C)C	15222372	MMNMYKIFFAFENP-CYBMUJFWSA-N	232.323	4.176	0	1	BIAF	biogenic
CCCC[C@@H]1CC[C@@H]2CCCC[C@]23CCCN13	34773237	ARTIWNYIINGTLF-XHSDSOJGSA-N	235.415	4.364	0	1	BIAF	
c1ccc2c(-c3ccsc3)coc2c1	199389176	VRIOKRDECJLFTK-UHFFFAOYSA-N	200.262	4.161	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C	15160906	QRVMFXFSGYDNJI-RLPMIEJPSA-N	222.372	4.016	0	1	BIAF	endogenous,in-man
C[C@H](CC(C)(C)C)Oc1cccc2cccnc12	28389191	KEDALJISEBJSHI-GFCCVEGCSA-N	243.350	4.438	0	1	BIAF	
CCC/C=C/C=C\CCCCCCCO	59724930	IJRPUVULRFPWGC-DEQVHDEQSA-N	210.361	4.232	0	1	BIAF	
Cc1ccc(OC(=O)CC(C)C)c(C(C)C)c1	85947860	UUWAUYJLHCWFPZ-UHFFFAOYSA-N	234.339	4.070	0	1	BIAF	
c1cncc(Nc2csc3ccccc23)c1	42878921	LCTVADJHTMOQRD-UHFFFAOYSA-N	226.304	4.040	0	1	BIAF	
COc1cccc2cc(-c3ccc(F)cc3)oc12	1772599642	VXETXYYSBVFVGS-UHFFFAOYSA-N	242.249	4.248	0	1	BIAF	
Cc1cc(-c2ccc3cc(O)ccc3c2)ccc1N	299824931	IYURPDHQUSHGRM-UHFFFAOYSA-N	249.313	4.103	0	1	BIAF	
CCCC[C@@H]1[C@H](CC)C[C@@H](CC)[C@@H]2CCCN21	14917011	FGFYXTGPWYOCEB-FPCVCCKLSA-N	237.431	4.466	0	1	BIAF	biogenic
C[C@H]1CC=C[C@@]2(CC=C[C@@H]3CCC[C@H]32)C1	85543673	XOEYBYPTXWXMEE-BYNSBNAKSA-N	202.341	4.335	0	1	BIAF	biogenic,in-vitro
Clc1ccc2c(c1)CC/C2=C/c1ccncc1	100056323	NFCDNDMUSHGWSU-XFXZXTDPSA-N	241.721	4.222	0	1	BIAF	in-vivo
[C-]#[N+]c1ccccc1/C=C/c1ccccc1OC	473114392	NKRSJLYVMXIZDZ-VAWYXSNFSA-N	235.286	4.416	0	1	BIAF	
CSc1c(C(F)(F)F)[nH]c2cccc(F)c12	587633675	JNMXKGAGNBJLPF-UHFFFAOYSA-N	249.232	4.048	0	1	BIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586891020	QPNKXQKYZGTUEV-OTYXRUKQSA-N	248.757	4.428	0	1	BIAF	
CC(=O)[C@H](C)C=C[C@H]1C(C)=CC[C@H](C)C1(C)C	2356691413	IUOXRAKIPNECTH-ZLDLUXBVSA-N	234.383	4.396	0	1	BIAF	
CCC[C@H](C)Nc1c(C(C)C)nc2ccccn12	72177990	VBRYCZFYDAAYHD-LBPRGKRZSA-N	245.370	4.058	0	1	BIAF	
Cc1csc(Nc2ccc(C(C)C)cc2)n1	1173893328	ZUEVKQIFXXZUKU-UHFFFAOYSA-N	232.352	4.319	0	1	BIAF	
CC1(C)C=Cc2cc3ccccc3cc2O1	993466	NWVOGFQYZUBREC-UHFFFAOYSA-N	210.276	4.024	0	1	BIAF	
CCCC[C@H]1[C@H](CC)C[C@@H](CC)[C@@H]2CCCN12	14917012	FGFYXTGPWYOCEB-WCVJEAGWSA-N	237.431	4.466	0	1	BIAF	
CCCC=CCCC=CC=CC(=O)NCC(C)C	2356590021	BIALAUUMSWBKIU-UHFFFAOYSA-N	249.398	4.008	0	1	BIAF	
CC(C)=C[C@@H]1C[C@@H](C)[C@@]2(CC=C(C)CC2)O1	13377650	DEIBHEUILKXZOZ-KFWWJZLASA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
CC(C)=C[C@H]1C[C@@H](C)[C@@]2(CC=C(C)CC2)O1	13377648	DEIBHEUILKXZOZ-ILXRZTDVSA-N	220.356	4.247	0	1	BIAF	endogenous,in-man
CC1(C)O[C@]2(C)CCC[C@]3(C)CC[C@H]1C[C@@H]32	15159960	XTWXRRVDVNEGRE-DDHJSBNISA-N	222.372	4.160	0	1	BIAF	biogenic
CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)O	5758579	QMVSVDPAWIVPNR-DTRHYPCTSA-N	238.371	4.426	0	1	BIAF	
CC(C)(C)c1cc2c(cc1O)[C@@H]1CCCC[C@H]1O2	49803890	HQUMUYDOJHWSJO-IINYFYTJSA-N	246.350	4.108	0	1	BIAF	
CCN(CC)CC12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2	100478412	ZHWCFBQRLVTKEX-JCCCHCCOSA-N	249.442	4.325	0	1	BIAF	
c1ccc(-c2nc3cc4ccccc4c-3c[nH]2)cc1	169685746	INQKEQXZMUIZGI-UHFFFAOYSA-N	244.297	4.335	0	1	BIAF	
C[C@@H]1CC=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C	231211324	RXAARNYRZLZZNY-OXJKWZBOSA-N	204.357	4.415	0	1	BIAF	
Cc1[nH]c2cc(F)ccc2c1-c1ccccc1F	587635047	YZRNKXRXWJQUEA-UHFFFAOYSA-N	243.256	4.422	0	1	BIAF	
CC(C)CC[C@@H]1SC(=O)c2ccccc21	95554741	MVWGOCHOUOYKEI-LBPRGKRZSA-N	220.337	4.051	0	1	BIAF	
C/C1=C\[C@H](O)[C@@H](C(C)C)CC/C(C)=C/CC1	96086688	PXMCURAOQSNMOZ-MDKMTUDGSA-N	222.372	4.086	0	1	BIAF	in-vitro
CC[C@@H]1C[C@H]2C[C@@]2(C)[C@@]1(C)CC/C=C(/C)CO	238741081	ZORWFQRPLWATCP-VWCIAXEKSA-N	236.399	4.168	0	1	BIAF	
Cc1coc2c3c(cc(C)c12)CC[C@@H](C)C3	238746918	GTIGBZSOQUYTIW-SECBINFHSA-N	214.308	4.174	0	1	BIAF	
CC[C@H](C)C(=O)[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356741620	DTDZVKDFZIZHNL-FUTJPDQTSA-N	222.372	4.064	0	1	BIAF	
CC[C@H](C)C(=O)C[C@@H](C)c1ccc(C)cc1	2356781664	BPUHZTMIPYLURP-QWHCGFSZSA-N	218.340	4.104	0	1	BIAF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C)=C[C@@H]1O	13377381	ZOYAMQNIYAMHTE-ZNMIVQPWSA-N	222.372	4.086	0	1	BIAF	biogenic
CC(C)=C1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1	238770747	OHQDWVUKAYOFSL-ZLDLUXBVSA-N	220.356	4.128	0	1	BIAF	
CC(=COC=O)CCC1=C(C)CCCC1(C)C	2356383422	MJURCEOLOMHLAX-UHFFFAOYSA-N	236.355	4.370	0	1	BIAF	
COc1cc([C@@]2(C)CCCC2(C)C)cc(O)c1C	13412337	ILUULDTXIRKIBX-MRXNPFEDSA-N	248.366	4.177	0	1	BIAF	biogenic,in-vitro
C[C@@H]1CCCCCCC[C@H](O)c2cccc(n2)C1	5141596	FPDSMLMTMDHJQT-CJNGLKHVSA-N	247.382	4.038	0	1	BIAF	biogenic
CC[C@@]1(C)C[C@H]1c1nc2cc(C)cc(C)c2[nH]1	586892196	VFMMRIQREDXBCQ-NHYWBVRUSA-N	228.339	4.083	0	1	BIAF	
CC1=CC[C@@H]([C@@](C)(N)CC=CC(C)C)CC1	2356606382	NOFYCTPOUUJBFL-CABCVRRESA-N	221.388	4.053	0	1	BIAF	
C[C@H]1C[C@@H](C)[C@@]23C=CC(C)(C)[C@]12CCC3	2356671124	OMYGMBHZOZFBFI-OSRDXIQISA-N	204.357	4.415	0	1	BIAF	
Cc1ccc2c(c1)-c1c(C)coc1C[C@H]2C	15153779	CTILMUMVHPOCNU-SNVBAGLBSA-N	212.292	4.223	0	1	BIAF	biogenic
CCC[C@H](C)CCCOC(=O)c1ccccc1	2356805339	VGOZVBMECGOUMG-ZDUSSCGKSA-N	234.339	4.060	0	1	BIAF	
COc1cc(C)c2cc(O)c(C)cc2c1C(C)C	13381366	XHYLUGWBNOECRE-UHFFFAOYSA-N	244.334	4.294	0	1	BIAF	
C[C@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC[C@@H]3C)C2(C)C	70451266	KDDAGEWDPAMROQ-IKOPJOCTSA-N	204.357	4.271	0	1	BIAF	biogenic,in-man
CCCCCOc1ccc(OCCC)cc1	103210339	VTRKCYZXJGXRAH-UHFFFAOYSA-N	222.328	4.044	0	1	BIAF	
CCCC/C=C\c1nc2c(C)cnc(Cl)c2[nH]1	587966058	RLGBEDDWXKBTND-SREVYHEPSA-N	249.745	4.123	0	1	BIAF	
COc1c2c(c(C)c3c(C)coc13)[C@@H](C)CCC2	5648064	UEDLZOGZBHTJJV-VIFPVBQESA-N	244.334	4.498	0	1	BIAF	biogenic
CCc1ccc(-c2cc3c4c(cccc4n2)CC3)o1	587216173	VCWBJLDBOAAMCA-UHFFFAOYSA-N	249.313	4.156	0	1	BIAF	
CC(C)(C)c1cc(O)cc([C@@H]2C=CCCC2)c1O	49803275	UIEVFBAOFXVLCE-LLVKDONJSA-N	246.350	4.219	0	1	BIAF	
CCCC[C@@H](C)CCC[C@@H](C)CCC(=O)O	33820176	JJPHRFRFAKPCKZ-CHWSQXEVSA-N	228.376	4.484	0	1	BIAF	
Cc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1	72106053	ADFZDSQGKWVQPX-AATRIKPKSA-N	234.302	4.042	0	1	BIAF	
Cc1ccc(-c2coc3ccc(O)cc23)cc1	146093860	BTEWGLYFNZCMJL-UHFFFAOYSA-N	224.259	4.114	0	1	BIAF	
CC(C)=CCC[C@@H]1C=C(C)[C@H](O)CC1(C)C	238756783	XJGGQZRGBNCENL-ZIAGYGMSSA-N	222.372	4.086	0	1	BIAF