smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C2=CN3CCC2CC3)o1	13766623	HNJAEIXPTNJDDI-UHFFFAOYSA-N	189.258	2.655	0	1	AFAF	
CC1=C[C@H]2C(=O)C[C@@H]1C[C@@H]2C(C)C	100780395	JGWYWWRNBCMLOE-HBNTYKKESA-N	178.275	2.814	0	1	AFAF	endogenous,in-man
CC[C@@H](C)c1nc2cncc(C)c2[nH]1	587956464	RLSKVBNKIJGKCV-SSDOTTSWSA-N	189.262	2.780	0	1	AFAF	
CC[C@H]1CC[C@@]2(CCC[C@H](C)O2)O1	169633688	QPZCAIDDTOIXQQ-GARJFASQSA-N	184.279	2.861	0	1	AFAF	
CCCc1ccnn1-c1ccccc1	34204221	VICXKFLOMKMGEH-UHFFFAOYSA-N	186.258	2.825	0	1	AFAF	endogenous,in-man
C[C@H]1CC[C@H](c2ccoc2)O1	2356458662	QTBCFLXMDDRDTL-IONNQARKSA-N	152.193	2.520	0	1	AFAF	
CCCCC[C@@H]1CC(O)=C(C)C(=O)O1	2356712827	PEBGVJDZSCCLNH-SECBINFHSA-N	198.262	2.714	0	1	AFAF	
CCCCCC1O[C@@H](C)[C@@H](C)O1	38220508	CMOJDAJROWMHLQ-ULKQDVFKSA-N	172.268	2.717	0	1	AFAF	endogenous,in-man
CC[C@H](C)c1nc2cc(F)cnc2[nH]1	587955298	HBUNSRQHCDLGLZ-LURJTMIESA-N	193.225	2.611	0	1	AFAF	
C=C=C[C@H](C)N(C)Cc1ccccc1	25991350	MIUJREPWWAMKSD-LBPRGKRZSA-N	187.286	2.848	0	1	AFAF	
CC[C@H]1CC[C@H](c2cccnc2)O1	36455987	XFIDGUOGLGHFOD-WDEREUQCSA-N	177.247	2.712	0	1	AFAF	
CC[C@H]1C[C@H]2C[C@H](C)C[C@@](N)(C1)C2	2356421079	YLRMXYNSSBUUMG-NNYUYHANSA-N	181.323	2.940	0	1	AFAF	
C1CCC([C@H]2C[C@@H]3CCO[C@@H]3O2)CC1	103293557	DUWPHVMXXCIVFX-QJPTWQEYSA-N	196.290	2.718	0	1	AFAF	
C[C@H]1CC[C@@]2(CCCC[C@@H](C)O2)O1	85642707	KVPPDUFKHOTABV-OUAUKWLOSA-N	184.279	2.861	0	1	AFAF	
FC1=C2[C@H]3CC[C@@H](C3)[C@H]2C1(F)F	101107510	QLYYIJDGWYWZHG-KZLJYQGOSA-N	174.165	2.905	0	1	AFAF	
c1ccc2c(c1)[C@H]1CN[C@@H]2[C@@H]2CCC[C@H]12	169315504	YIKPAKNTXYRAIG-ASEORRQLSA-N	199.297	2.844	0	1	AFAF	
Fc1ccccc1CN1[CH]C=CC=C1	2356828972	JOIZJUQTNVRPJG-UHFFFAOYSA-N	188.225	2.873	0	1	AFAF	
C[C@@H]1CCCC[C@@]2(CC[C@@H](C)O2)O1	15119708	KVPPDUFKHOTABV-GMTAPVOTSA-N	184.279	2.861	0	1	AFAF	
CN(C)C12C[C@@]3(C)CC1C[C@]3(C)C2	101669537	FHOFONJXDZNARG-BFUDSRACSA-N	179.307	2.517	0	1	AFAF	
CCCC=CCCCC[C@@H](O)[C@H](C)N	2356541342	ALEPIEAQGFDQEN-NWDGAFQWSA-N	199.338	2.611	0	1	AFAF	
CCC1=C(C)[C](N)c2ccccc2N1	2356872377	JPORJGMRGROJQM-UHFFFAOYSA-N	187.266	2.635	0	1	AFAF	
CC(C)[C@H]1c2sccc2CCN1C	28246072	QKQIZBXKGOBGFZ-JTQLQIEISA-N	195.331	2.933	0	1	AFAF	
C/C1=C/COC(=O)CC/C(C)=C\CC1	15119672	LTKMOZLKRXORCG-MJCDIKNGSA-N	194.274	2.996	0	1	AFAF	
Cc1ccnc2c1-c1ccccc1C2=O	28133093	YDCSRSRWPHXQLV-UHFFFAOYSA-N	195.221	2.601	0	1	AFAF	
CCCCCc1ocnc1CC	95619759	YDGSSDOFWZDPLT-UHFFFAOYSA-N	167.252	2.970	0	1	AFAF	endogenous,in-man
C[C@@H]1CCCC[C@@H]2[C@H]1CC[C@]2(C)O	2356392291	YABNQBATOGEOPS-KXNHARMFSA-N	182.307	2.974	0	1	AFAF	
CCC[C@@H]1CC[C@]2(CC[C@H](C)O2)O1	86052043	PUPIVPWLXXWZOG-AXFHLTTASA-N	184.279	2.861	0	1	AFAF	
C[C@H]1CCCC[C@]2(CC[C@H](C)O2)O1	85642703	KVPPDUFKHOTABV-DCAQKATOSA-N	184.279	2.861	0	1	AFAF	
C1CCC([C@@H]2C[C@@H]3CCO[C@@H]3O2)CC1	103293555	DUWPHVMXXCIVFX-SDDRHHMPSA-N	196.290	2.718	0	1	AFAF	
c1ccc([C@H]2CCc3[nH]ncc3C2)cc1	63539542	IKYYBGDSXDEYBE-NSHDSACASA-N	198.269	2.682	0	1	AFAF	
O=Nc1ccc(Nn2cccc2)cc1	28758969	LUZWKHAAJVTDFB-UHFFFAOYSA-N	187.202	2.761	0	1	AFAF	
COc1ccc2c(c1)[C@@H](C)CCC2=O	39209564	SPOXDTOSLIGBBA-QMMMGPOBSA-N	190.242	2.775	0	1	AFAF	
CN(C)CC[C@@H]1CCc2ccccc21	27758224	GUSRAZQUKLSRMX-LBPRGKRZSA-N	189.302	2.668	0	1	AFAF	
CCC[C@@H]1OC(=O)c2ccccc21	28957490	TUIQQXQMQKATFQ-JTQLQIEISA-N	176.215	2.698	0	1	AFAF	
C[C@@]12CCCN1CCc1ccccc12	29239400	HQBLGRLDXFYZAW-ZDUSSCGKSA-N	187.286	2.554	0	1	AFAF	
CCC=CCCC=CC(=O)NC1CC1	2356524702	BTSTZWOTLKSKHV-UHFFFAOYSA-N	193.290	2.568	0	1	AFAF	
CC[C@H]1CCC[C@]2(CCCCO2)O1	15204948	XEIORBGGNNMWTB-QWRGUYRKSA-N	184.279	2.862	0	1	AFAF	
C/C=C/c1cc(=O)c2ccccc2n1C	1857641246	LAEZTVPYEYTKNW-ZZXKWVIFSA-N	199.253	2.572	0	1	AFAF	
CC(C)=CCC[C@]1(C)[C@H]2C(=O)OC[C@H]21	5541795	GUCZDYSAJOJBCK-FOGDFJRCSA-N	194.274	2.542	0	1	AFAF	
CC1(C)[C@@H]2C[C@@H]3[C@H]1[C@]3(C)C2	85541316	NZXWDTCLMXDSHY-FDDDBJFASA-N	136.238	2.689	0	1	AFAF	biogenic,in-vitro
C[C@]12CC[C@H]3C[C@@]14CC[C@H]2C[C@H]4O3	2356522819	UXVWNISBNAZSAJ-PREPNJAASA-N	178.275	2.744	0	1	AFAF	
c1cc2ncc3ccsc3c2cn1	480997	GLMNZDZLAAHQOL-UHFFFAOYSA-N	186.239	2.845	0	1	AFAF	in-vitro
NC1C[C@@]23CCCC[C@]2(CCC3)C1	473082451	HQCTZCXQLGMXBM-RYUDHWBXSA-N	179.307	2.838	0	1	AFAF	
CC(=O)O[C@]1(C)C=C[C@@H](C(C)C)CC1	231154991	LPDOWSQWTWVDLO-VXGBXAGGSA-N	196.290	2.930	0	1	AFAF	
CCCCc1oc(C)nc1CC	95619762	PKLKOVRXISCXGF-UHFFFAOYSA-N	167.252	2.888	0	1	AFAF	endogenous,in-man
CC=CC=C1CC[C@H]2NCCC=C12	2356790882	GDAKFSGPSXWAOV-GFCCVEGCSA-N	175.275	2.571	0	1	AFAF	
CC[C@@]12O[C@H](C)C[C@@](C)(C[C@H]1C)O2	34540873	LOGJGKGBKZOEKZ-DBIOUOCHSA-N	184.279	2.717	0	1	AFAF	
C=CC=CC(=CC)[C@H]1CCCN1C	2356704604	ADUKVOQDKXDWRD-GFCCVEGCSA-N	177.291	2.769	0	1	AFAF	
CCCC=CC=CC=CC(=O)O	2356510598	FELONIKRCJBDIO-UHFFFAOYSA-N	166.220	2.540	0	1	AFAF	
C=C/C=C/C=C/CC	59728871	HOXGZVUCAYFWGR-KQQUZDAGSA-N	108.184	2.695	0	1	AFAF	in-vitro
CCCC[C@H](C)CCOC(C)=O	139180723	SFCRZVSQIVWLKR-VIFPVBQESA-N	172.268	2.766	0	1	AFAF	in-vitro
c1ccc2c(c1)CN1CCCCC1=N2	8664613	PZRHMLTUOQZGFU-UHFFFAOYSA-N	186.258	2.716	0	1	AFAF	in-vitro
c1ccc(CCOCC2CC2)cc1	28762706	IMMLLRMUJKQLAO-UHFFFAOYSA-N	176.259	2.656	0	1	AFAF	
C[C@@H]1CCC[C@@]2(C)CCC=C[C@@]12O	2356766326	WKYLFGGZYJUXKQ-IJLUTSLNSA-N	180.291	2.894	0	1	AFAF	
O=N/C=C1\Nc2cc(Cl)ccc2O1	100498079	LDHKWOJTNDLXTN-XBXARRHUSA-N	196.593	2.710	0	3	AFAF	
C[C@@H]1CC[C@@H](c2ccoc2)O1	238772851	QTBCFLXMDDRDTL-APPZFPTMSA-N	152.193	2.520	0	1	AFAF	
CC[C@@H](C)c1nc2cc(F)cnc2[nH]1	587955299	HBUNSRQHCDLGLZ-ZCFIWIBFSA-N	193.225	2.611	0	1	AFAF	
CC=CC=CC=CC	2356487480	CGMDPTNRMYIZTM-UHFFFAOYSA-N	108.184	2.695	0	1	AFAF	
CNC12C[C@@H]3CC(C[C@H](C3)C1)C2(C)C	103027220	UIXBANFTKWJKNI-QKIYJJFGSA-N	193.334	2.811	0	1	AFAF	
CCC[C@H]1S[C@@H](C)N[C@@H](C)S1	238769109	BLPPMRPCYSNRGW-RNLVFQAGSA-N	191.365	2.874	0	1	AFAF	
C/C=C/C=C/C1=NCCCC1	5412850	CGPIOORMJIXSIM-AOGGBPEJSA-N	149.237	2.744	0	1	AFAF	
CCc1scc(C)c1C	34770677	PHAZZTDHDXIVAN-UHFFFAOYSA-N	140.251	2.927	0	1	AFAF	
C=C1OC(=O)c2cc(C)c(Cl)cc21	96284714	AMXNPKDMNQCZHX-UHFFFAOYSA-N	194.617	2.790	0	1	AFAF	
CC(C)C=C1OC(=O)c2ccccc21	2356448688	LYSNVWBBICAAMS-UHFFFAOYSA-N	188.226	2.854	0	1	AFAF	
Cc1[nH]c2cc(F)ccc2c1N(C)C	587634596	ADWNPTLCDCKTLK-UHFFFAOYSA-N	192.237	2.681	0	1	AFAF	
N=Cc1ccc(-c2cccnc2)s1	28125038	VVFTYYAQYNDSKF-UHFFFAOYSA-N	188.255	2.808	0	1	AFAF	
Cc1cnc2[nH]c(C3=CCCC3)nc2c1	586884202	OSTRYWOTROTBDF-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
C/C1=C/CC/C(C)=C/COC(=O)CC1	5132422	LTKMOZLKRXORCG-JBGLFZQZSA-N	194.274	2.996	0	1	AFAF	
C[C@@]1(O)CC[C@@]2(C)[C@@H]1[C@@H]1CCC[C@H]12	34171936	FQXBWZZZRBCNIJ-RMPHRYRLSA-N	180.291	2.584	0	1	AFAF	
CN1CC=C(/C=C/c2ccccc2)CC1	2482224	WBLDYTNCGQNPAO-BQYQJAHWSA-N	199.297	2.962	0	1	AFAF	
C[C@H](CCN(C)C)c1ccccc1	39408067	GAICVPVDFBPSME-LLVKDONJSA-N	177.291	2.742	0	1	AFAF	
c1ccc2c(c1)nc1n2[C@@H]2CC[C@H](C2)N1	100175450	XNFOQALYCRDBLT-RKDXNWHRSA-N	199.257	2.555	0	1	AFAF	
Cc1cncc2nc(C=C3CCC3)[nH]c12	587965765	XAUVKWVJHJFJIE-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
CCC/C=C\C=C\C=C/C(=O)OC	85475900	DLNQRJFVXCCDKL-BGDVVUGTSA-N	180.247	2.628	0	1	AFAF	
CN(C)CC12C[C@]3(C)CC1C[C@@]3(C)C2	101665393	LHHYBURMVFJXFB-ZFQMDJOTSA-N	193.334	2.764	0	1	AFAF	
C1=C(c2nc3cccnc3[nH]2)CCC1	586886066	ZGNHYYBWXFUVEX-UHFFFAOYSA-N	185.230	2.525	0	1	AFAF	
CC=CC=C1C=CC2=NCCC[C@H]12	2356805071	ZOGGWXFBPPNQSV-LLVKDONJSA-N	173.259	2.910	0	1	AFAF	
CCC[C@@H]1CC[C@]2(CC[C@@H](C)O2)O1	14593098	PUPIVPWLXXWZOG-MXWKQRLJSA-N	184.279	2.861	0	1	AFAF	
CCCCc1cnc(CC)o1	95619758	KXXJEDOBYWNPME-UHFFFAOYSA-N	153.225	2.580	0	1	AFAF	endogenous,in-man
Cc1ccnc2[nH]c(C=C3CCC3)nc12	587964963	KXDCRUMOOYTGTQ-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
C[C@@H]1CCCC[C@@H]2[C@@H]1CC[C@@]2(C)O	2356392289	YABNQBATOGEOPS-DDHJBXDOSA-N	182.307	2.974	0	1	AFAF	
Cc1[nH]c(N)cc2nc3ccccc3c1-2	5765026	NZFKVLPYMQSGMW-UHFFFAOYSA-N	197.241	2.558	0	1	AFAF	
Cc1[nH]c2cccc(F)c2c1N(C)C	587634719	CLBTUUNMKVNDSD-UHFFFAOYSA-N	192.237	2.681	0	1	AFAF	
C[C@@H]1CC[C@H]2C[C@@H]1OC2(C)C	15169334	MGRKVRJGCZXQGW-VGMNWLOBSA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
CCc1c(C)csc1C	148529110	QCNXGNANLNVUSJ-UHFFFAOYSA-N	140.251	2.927	0	1	AFAF	
CC=C(C)[C@@H]1CCC(C)(C)O1	2356536506	LPEYLSKLVYWOEQ-VIFPVBQESA-N	154.253	2.910	0	1	AFAF	
CCCCc1nc(CC)c(C)o1	32152855	PGYVZKVDXNIABS-UHFFFAOYSA-N	167.252	2.888	0	1	AFAF	endogenous,in-man
CC1(C)[C@@H]2C=CC[C@H]1C2	1685183	SUEFRHDDZDWKFN-SFYZADRCSA-N	122.211	2.609	0	1	AFAF	
CC(C)=C/C=C\C(C)=C\C(=O)O	208855387	MCGLCWJFRQHBEQ-UNQQQNFISA-N	166.220	2.540	0	1	AFAF	
COC(=O)C(C)(C)[C@H]1CC=C(C)CC1	59585748	LYJKDFBQDFZXCX-JTQLQIEISA-N	196.290	2.932	0	1	AFAF	biogenic,in-vitro
C=C/C=C/c1cc2ccccc2c(=O)o1	40917832	NCJLODXKOVAPFB-XVNBXDOJSA-N	198.221	2.992	0	1	AFAF	
CC(C)c1ccc([C@H](N)N=O)cc1	958538197	BOYLNNVQRWYIOJ-SNVBAGLBSA-N	178.235	2.534	0	1	AFAF	
C/C1=C/COC(=O)CC/C(C)=C/CC1	31459746	LTKMOZLKRXORCG-ZOSRBLQASA-N	194.274	2.996	0	1	AFAF	
Cc1cc2c3ccccc3nc-2c[nH]1	100727933	IBOAPZOUHUJFKH-UHFFFAOYSA-N	182.226	2.976	0	1	AFAF	in-vivo
Cc1ccc(C2=NCCCC2)o1	95620535	WARIRIKWLUUAPJ-UHFFFAOYSA-N	163.220	2.561	0	1	AFAF	endogenous,in-man
CCN[C@H]1C[C@@H]2C[C@@H]1c1ccccc12	100802503	DKYZBTDYYHJOME-BIMULSAOSA-N	187.286	2.639	0	1	AFAF	
COc1cc2c3ccccc3nc-2c[nH]1	100640622	VFPUCBWBLOQFPU-UHFFFAOYSA-N	198.225	2.676	0	1	AFAF	in-vivo
CCCC=C1OC(=O)C2=CC=CC[C@H]12	2356328792	HYBKZIMAEUOFDE-VIFPVBQESA-N	190.242	2.730	0	1	AFAF	
CC(=O)CC[C@H](C=C[C@@H](C)O)C(C)C	2356454452	MMJZHIMAVCJPFS-PWSUYJOCSA-N	198.306	2.565	0	1	AFAF	
CC[C@H]1CCC[C@]2(CC[C@@H](C)O2)O1	15205159	CIYDGNLCXUMCGG-OUAUKWLOSA-N	184.279	2.861	0	1	AFAF	
CCCCc1ccc([C@H](N)N=O)cc1	957756882	XQLKLHBFTGXVRE-LLVKDONJSA-N	192.262	2.753	0	1	AFAF	
C[C@H]1CCC[C@@]2(CCCCCO2)O1	14591116	WLQFFPNTGKKCAI-WDEREUQCSA-N	184.279	2.862	0	1	AFAF	
c1ccc2c(c1)[C@H]1CN[C@H]2[C@@H]2CCC[C@@H]12	194839758	YIKPAKNTXYRAIG-FMKGYKFTSA-N	199.297	2.844	0	1	AFAF	
CC1=NCCc2c1n(C)c1ccccc21	27315011	VFTZQBYIXCTPAG-UHFFFAOYSA-N	198.269	2.543	0	1	AFAF	
CCC=CCC=CC[C@H]1CCC(=O)O1	2356492203	YNHBLISDDXOUDQ-NSHDSACASA-N	194.274	2.995	0	1	AFAF	
CNC12C[C@@H]3CC(C[C@@H](C3)C1)C2(C)C	95560625	UIXBANFTKWJKNI-UYVFGJEYSA-N	193.334	2.811	0	1	AFAF	
CCC=CCC[C@@]1(C)CCC(=O)O1	2356500081	NIKDJTTZUYNCMM-NSHDSACASA-N	182.263	2.829	0	1	AFAF	
CN1CCC23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]13	101673232	YLLZAPJMOSMNFZ-QTGKYELZSA-N	191.318	2.517	0	1	AFAF	
c1ccc2c(c1)[C@@H]1C[C@H]2CCCN1	27523379	ABOUYZHRMJRMRX-SKDRFNHKSA-N	173.259	2.598	0	1	AFAF	
CC(=O)OC(C)(C)[C@@H]1C=C[C@@H](C)CC1	85644663	XFJWMJIZKLODIH-MWLCHTKSSA-N	196.290	2.930	0	1	AFAF	biogenic,in-vitro
CN1CC=C(/C=C\c2ccccc2)CC1	27198215	WBLDYTNCGQNPAO-FPLPWBNLSA-N	199.297	2.962	0	1	AFAF	
Cc1nonc1-c1c[nH]c2ccccc12	82053211	NLEWLYDLZSZZCG-UHFFFAOYSA-N	199.213	2.526	0	1	AFAF	
CC/C=C\C=C\C=C\CC(=O)OC	238756442	JMDVHIAPNBFHIR-AYTOVCQNSA-N	180.247	2.628	0	1	AFAF	
CCC=CCCCC=CCO	2356462302	NBYIXRHJJYORAJ-UHFFFAOYSA-N	154.253	2.671	0	1	AFAF	
CC[C@]12O[C@@H](C)C[C@](C)(C[C@@H]1C)O2	137075484	LOGJGKGBKZOEKZ-XWLWVQCSSA-N	184.279	2.717	0	1	AFAF	
C[C@H]1Cc2c1nc1cccc3c1c2CC3	587213655	LVASQBBDKDBXTR-QMMMGPOBSA-N	195.265	2.993	0	1	AFAF	
Cc1c2nccc-2c2ccccc2n1C	2356718535	YEPKOJZPEFGXEQ-UHFFFAOYSA-N	196.253	2.987	0	1	AFAF	
CC1=C2Nc3ccccc3[C@H]2C=CN1C	2356786050	YROICTWNIOJWIR-LLVKDONJSA-N	198.269	2.886	0	1	AFAF	
Cc1ccoc1C1=CN2CCC1CC2	13766619	OTRATODOMCPGQI-UHFFFAOYSA-N	189.258	2.655	0	1	AFAF	
C/C=C\C=C/C=C/C	80636873	CGMDPTNRMYIZTM-LZFONCHKSA-N	108.184	2.695	0	1	AFAF	
Clc1ccc2c(c1)[C@@H]1CNC[C@@H]2C1	101033708	KDZPPWGNKAHPOD-YUMQZZPRSA-N	193.677	2.514	0	1	AFAF	
CC=C[C@H](C)CCC	2356344945	SVGLFIBXFVQUQY-QMMMGPOBSA-N	112.216	2.999	0	1	AFAF	
C=C/C=C\C=C\CC	137728244	HOXGZVUCAYFWGR-CGXWXWIYSA-N	108.184	2.695	0	1	AFAF	
CCCC[C@H]1OC(=O)[C@@H]2C=CCC[C@H]12	238757108	UXDIXFDKSPCUIX-HBNTYKKESA-N	194.274	2.684	0	1	AFAF	
C=C/C=C\c1ccc(OC)c(OC)c1	95910745	JFHQUUYHTBVHHK-WAYWQWQTSA-N	190.242	2.903	0	1	AFAF	biogenic,in-vitro
CC(=O)O[C@@]1(C)C=C[C@@H](C(C)C)CC1	2356451611	LPDOWSQWTWVDLO-NEPJUHHUSA-N	196.290	2.930	0	1	AFAF	
CCCCC1=NCCCC1	13380588	MRDSIKWOSNLBFX-UHFFFAOYSA-N	139.242	2.802	0	1	AFAF	
CCCCCCC1=C[C@@H](C)OC1=O	14439159	LXDMKBJODPYTKO-SECBINFHSA-N	182.263	2.829	0	1	AFAF	
C[C@H]1CC[C@@H](c2ccoc2)O1	2356458660	QTBCFLXMDDRDTL-CBAPKCEASA-N	152.193	2.520	0	1	AFAF	
O=N/C=C1/C=Cc2ccccc2N1	104026036	NIOCNPJPBDJQKX-CLFYSBASSA-N	172.187	2.733	0	3	AFAF	
CN1CC[C@@H]2C(=Cc3ccccc32)C1	27527053	PHXFIZAOICPERQ-CYBMUJFWSA-N	185.270	2.503	0	1	AFAF	
C[C@@H]1CS[C@@H]2CCC[C@@H]12	238759828	CEWGAWGJGHSIRS-GJMOJQLCSA-N	142.267	2.538	0	1	AFAF	
C1=CC2=Cc3ccccc3O[C@H]2C=C1	38792121	UKZBOPNPZRJVNI-LBPRGKRZSA-N	182.222	2.957	0	1	AFAF	in-vitro
Fc1cccc(CN2[CH]C=CC=C2)c1	2356833317	LVYCUSDQBYIBCV-UHFFFAOYSA-N	188.225	2.873	0	1	AFAF	
CC=CC=CC1=NC[C@@H](C)C1	2356415001	XBXQLPOQBBRAHQ-VIFPVBQESA-N	149.237	2.600	0	1	AFAF	
C[C@@H]1CS[C@H]2CCC[C@@H]12	2356723246	CEWGAWGJGHSIRS-CSMHCCOUSA-N	142.267	2.538	0	1	AFAF	
CCCCc1nc(C)c(CC)o1	32151579	WNOQXIPJLNOPEB-UHFFFAOYSA-N	167.252	2.888	0	1	AFAF	endogenous,in-man
CC=C1C=C(C)CC1	2356328879	KNMRUIAIEAZNRY-UHFFFAOYSA-N	108.184	2.673	0	1	AFAF	
CC[C@H]1CC[C@@H]2CCC[C@@H](C)N12	1628935	QTKAOBFOSUKTSE-VWYCJHECSA-N	167.296	2.802	0	1	AFAF	
C[C@]12CC[C@H]3[C@H](CCC[C@]31C)[C@H]2O	85545709	AFOQGMFLZSZIBS-PREPNJAASA-N	180.291	2.584	0	1	AFAF	biogenic,in-vitro
CN(C)[C@]1(C)[C@@H]2CC[C@H](C2)C1(C)C	100371459	QEYHZXNEIGHKAV-CKYFFXLPSA-N	181.323	2.763	0	1	AFAF	in-man
CCC(C)=C1OC(=O)c2ccccc21	2356780251	QHZQHIXQULVPHW-UHFFFAOYSA-N	188.226	2.998	0	1	AFAF	
CN1CCC[C@@H]2C[C@@H]1c1ccccc12	101160044	NKLZYDUKZOHIGB-ZWNOBZJWSA-N	187.286	2.941	0	1	AFAF	
C1=CCN(c2cccc3ncccc23)C1	299862162	JHBUDTTZFQMFTN-UHFFFAOYSA-N	196.253	2.611	0	1	AFAF	
CC(C)[C@@H]1ON1[C@H](C)c1ccccc1	6005612	ANHGNQVTXYRZKT-FVBASEICSA-N	191.274	2.977	0	1	AFAF	
C[C@H]1CCCC=CCC=CCC(=O)O1	2356689307	FAMIQKMUIARKKU-NSHDSACASA-N	194.274	2.995	0	1	AFAF	
CCCC[C@@H](C)CCOC(C)=O	139180605	SFCRZVSQIVWLKR-SECBINFHSA-N	172.268	2.766	0	1	AFAF	in-vitro
C1=CC(=C2C=CC=C2)C=C1	64625036	XEOSBIMHSUFHQH-UHFFFAOYSA-N	128.174	2.535	0	1	AFAF	in-vitro
O=C1C/C=C/CCCCC/C=C/CO1	231933380	HMDULPMCUXCQQR-CDJQDVQCSA-N	194.274	2.996	0	1	AFAF	
CC(C)(C)c1ccc([C@H](N)N=O)cc1	957756589	BTBZALLTRZLSOM-SNVBAGLBSA-N	192.262	2.708	0	1	AFAF	
CCC(C)=C1OC(=O)C2=C1CCC=C2	2356755990	JSAGQSYYJRLUSG-UHFFFAOYSA-N	190.242	2.874	0	1	AFAF	
Cc1cccc2[s+]snc12	5722880	HRTIQSZYQXBZRJ-UHFFFAOYSA-N	168.266	2.947	0	1	AFAF	
CCCC[C@H]1OC(=O)[C@H]2CCCC[C@H]21	13380486	TZRMFZSOOVBPPN-OUAUKWLOSA-N	196.290	2.908	0	1	AFAF	endogenous,in-man
CCC=CCc1ccco1	2356835302	KQMWMXVDLIDHGY-UHFFFAOYSA-N	136.194	2.788	0	1	AFAF	
C=C1C=C(CCCCCC)C(=O)O1	103299587	WLMYYBGXFHDHQE-UHFFFAOYSA-N	180.247	2.954	0	1	AFAF	
CC=CC=CC=C[C@H]1CCCCN1	2356787540	BLWNRYQAHTULMS-LBPRGKRZSA-N	177.291	2.817	0	1	AFAF	
CN1CCC[C@H]2C[C@H]1c1ccccc12	253806624	NKLZYDUKZOHIGB-GWCFXTLKSA-N	187.286	2.941	0	1	AFAF	
C[C@@H]1OC(=O)CCCCCC[C@H]1C	2356519275	UNTWVLJHMQEBGY-ZJUUUORDSA-N	184.279	2.908	0	1	AFAF	
Cc1cnc2[nH]c(C=C3CCC3)nc2c1	587964702	GRBMRFOUTBWQKA-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
Cc1cc(C=C2C=CC(=O)O2)cs1	2356620065	DGGDRLVOKQWFGU-UHFFFAOYSA-N	192.239	2.510	0	1	AFAF	
CC=CC=C1C=CC2=NCCC[C@@H]12	2356805074	ZOGGWXFBPPNQSV-NSHDSACASA-N	173.259	2.910	0	1	AFAF	
C=C/C(C)=C/C=C/C	59589445	JHLUZZZZJZJUTJ-GFGVWQOPSA-N	108.184	2.695	0	1	AFAF	
C1CCC23CCCCC2(C1)CNC3	219160338	NQKWNYCHQSMIRV-UHFFFAOYSA-N	179.307	2.710	0	1	AFAF	
CC(C)[C@]1(O)CC[C@@H](C)CC1	238732597	LWKGCZOYSGKTLB-AOOOYVTPSA-N	156.269	2.584	0	1	AFAF	
C1=C[C@@H]2CC[C@@H]1ON2c1ccccc1	103132225	SWADYRHRRIXQKS-VXGBXAGGSA-N	187.242	2.525	0	1	AFAF	
CC1=C[C@@H]2[C@@H](CC1)[C@@]2(C)CCCO	2356326573	XLROWUDPZIGXMO-IJLUTSLNSA-N	180.291	2.751	0	1	AFAF	
CC[n+]1oc(-c2ccccc2)cc1C	198791	GLKFAFYBWSHMKF-UHFFFAOYSA-N	188.250	2.562	0	3	AFAF	
CC(=O)CCC(=O)[C@H]1CC[C@H](C)CC1	100936416	YMEWMMRUWBPMFH-JGZJWPJOSA-N	196.290	2.751	0	1	AFAF	
CC=C(C)[C@H]1CCC(C)(C)O1	2356536505	LPEYLSKLVYWOEQ-SECBINFHSA-N	154.253	2.910	0	1	AFAF	
CN(C)C12C[C@]3(C)CC1C[C@@]3(C)C2	101669538	FHOFONJXDZNARG-YECOWLKZSA-N	179.307	2.517	0	1	AFAF	
Cc1nccc2[nH]c(C=C3CCC3)nc12	587965389	RYVWGFCTXSCCHE-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
C/C=C/C=C(C)C	111338361	PRTJSZPCEHPORP-SNAWJCMRSA-N	96.173	2.529	0	1	AFAF	
C[C@@H]1S[C@@H](C)S[C@H]2CCCN12	32167028	OJEOXDLLIADRBL-RNJXMRFFSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
C=C=C(Cc1ccccc1)CN(C)C	25991051	DVOONHJHTQVWJG-UHFFFAOYSA-N	187.286	2.502	0	1	AFAF	
C/C(=C\CN(C)C)c1ccccc1	29323485	IQGMTNBLSHIYDJ-PKNBQFBNSA-N	175.275	2.652	0	1	AFAF	
COC=CC1CCC(C)CC1	2356501435	AAVJYYOLAUQEQQ-UHFFFAOYSA-N	154.253	2.973	0	1	AFAF	
C[C@H]1CC[C@H]2C[C@@H]1OC2(C)C	15169336	MGRKVRJGCZXQGW-CIUDSAMLSA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
C[Si](C)([C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1	195841020	KDYBJYHOSDUVKY-UHFFFAOYSA-N	186.330	2.584	0	1	AFAF	
CCCC=CCOC(=O)[C@@H](C)CC	2356285849	SXJKRFLZGRFPBD-JTQLQIEISA-N	184.279	2.932	0	1	AFAF	
C=CC(C)=CC=CC	2356678499	JHLUZZZZJZJUTJ-UHFFFAOYSA-N	108.184	2.695	0	1	AFAF	
C[C@@H]1CCC[C@]2(C)CCC=C[C@@]12O	2356766325	WKYLFGGZYJUXKQ-GRYCIOLGSA-N	180.291	2.894	0	1	AFAF	
C=C=C[C@@H](C)N(C)Cc1ccccc1	25991356	MIUJREPWWAMKSD-GFCCVEGCSA-N	187.286	2.848	0	1	AFAF	
C[C@@H]1CC[C@H]2C[C@H]1OC2(C)C	255987427	MGRKVRJGCZXQGW-HRDYMLBCSA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
C/C=C/c1ccc(OC)cc1OC	14680013	SKWTXGMULLCOGN-SNAWJCMRSA-N	178.231	2.737	0	1	AFAF	biogenic,in-vitro
CC1=CC[C@@H](c2cccs2)OC1=O	84672424	CFXOVVZNXHIJKI-QMMMGPOBSA-N	194.255	2.682	0	1	AFAF	
CC1(C)[C@@H]2CC=C(CCOC=O)[C@@H]1C2	100498063	AUZXOWYWPAMYTN-MNOVXSKESA-N	194.274	2.542	0	1	AFAF	
C/C1=C\COC(=O)C/C=C(\C)CCC1	34589905	RVKDTQISXMBQEU-NSJFVGFPSA-N	194.274	2.996	0	1	AFAF	
CC1=CC[C@@H]2[C@@H](C)C(=O)C[C@]12C	2356635418	YZFQMOQVNWBTMZ-FXPVBKGRSA-N	164.248	2.568	0	1	AFAF	
Cc1ccc2[nH]c(O)c(N=O)c2c1	95545420	KVSDYOWXCHPWQI-UHFFFAOYSA-N	176.175	2.580	0	1	AFAF	
O=C1C/C=C\CCCCC/C=C/CO1	231933377	HMDULPMCUXCQQR-MKKAVFGOSA-N	194.274	2.996	0	1	AFAF	
CC(C)[C@]12C=C(O)[C@@H](C)[C@@H]1C2	2356588567	AEUBWVMDEDPHBC-NRPADANISA-N	152.237	2.740	0	1	AFAF	
CCCC=C[C@H](O)C(C)(C)C	2356347596	JDLUVPHVGCJDIH-VIFPVBQESA-N	156.269	2.750	0	1	AFAF	
CC1=CC[C@H](c2cccs2)OC1=O	84544172	CFXOVVZNXHIJKI-MRVPVSSYSA-N	194.255	2.682	0	1	AFAF	
N[C@H](N=O)c1ccc2ccccc2c1	957756574	APQUMFCMTSBQQI-LLVKDONJSA-N	186.214	2.564	0	1	AFAF	
Cc1ccc2nc(C=C3CCC3)[nH]c2n1	587964554	CGOAOWDLSKPKOE-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
CC1(C)c2ccccc2C(C)(C)N1[O]	114369869	XWTBMUIROLHFGV-UHFFFAOYSA-N	190.266	2.818	0	1	AFAF	
CC(C)[C@@H]1S[C@@H](C)N[C@@H](C)S1	261499752	ZNOHVVXGIQIPAU-JIGDXULJSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
CCc1cccc(/C=C(\C)[N+](=O)[O-])c1	64503781	XNRJKUVBQPOENP-VQHVLOKHSA-N	191.230	2.887	0	1	AFAF	
CC(C)[C@@H]1O[N@@]1[C@H](C)c1ccccc1	1857742329	ANHGNQVTXYRZKT-WXHSDQCUSA-N	191.274	2.977	0	1	AFAF	
C=C/C=C\C=C\[S@](=O)/C=C/C	28109088	DETVMUKHZHCGFR-KEFBUYIOSA-N	168.261	2.525	0	1	AFAF	
COC(=O)/C=C(\C)[C@H]1CC=C(C)CC1	238765565	RJUBZEUOCWZQDA-UQSGXBNBSA-N	194.274	2.852	0	1	AFAF	
CC1=C[C@@H]2[C@H](CC1)[C@@]2(C)CCCO	2356326574	XLROWUDPZIGXMO-QJPTWQEYSA-N	180.291	2.751	0	1	AFAF	
CCCC=CCCCC[C@@H](O)[C@@H](C)N	2356541347	ALEPIEAQGFDQEN-VXGBXAGGSA-N	199.338	2.611	0	1	AFAF	
CO[C@@H](CC(C)C)OCC(C)C	2356499456	DNXPTVTVJIDEJV-SNVBAGLBSA-N	174.284	2.678	0	1	AFAF	
CC[C@@H]1CCC2(CC[C@@H](CC)O2)O1	13458474	SVWMDNXXRJCGOY-DIOIDXFWSA-N	184.279	2.861	0	1	AFAF	
CN1CCC[C@H]2C[C@@H]1c1ccccc12	27523381	NKLZYDUKZOHIGB-GXFFZTMASA-N	187.286	2.941	0	1	AFAF	
CC1(C)[C@H]2C[C@H]3[C@@H](C2)C31C	100203690	RRBYUSWBLVXTQN-RAFNTYLNSA-N	136.238	2.689	0	1	AFAF	in-vitro
CC[C@@H]1CC2C[C@H]3C[C@@H](C2)CC1(O)C3	1857655726	WVTCARGAFPKBPS-VFIJVLHUSA-N	194.318	2.974	0	1	AFAF	
CNc1ccc(-c2cccnc2)s1	28120935	OUEHWWLIEPNPDR-UHFFFAOYSA-N	190.271	2.852	0	1	AFAF	in-vivo
O=C1C=C(CCC2CCCCC2)CO1	34414770	PBDSMSIBVKKNJT-UHFFFAOYSA-N	194.274	2.830	0	1	AFAF	
COc1ccsc1-c1cccnc1	28816764	FVBMIDCFJYGDOV-UHFFFAOYSA-N	191.255	2.819	0	1	AFAF	
C[C@@]1(O)CC[C@]2(C)[C@H]3CCC[C@@H]3[C@H]12	6482753	FQXBWZZZRBCNIJ-KKJSVHSVSA-N	180.291	2.584	0	1	AFAF	
CC(C)=CC[C@@H]1OCC=C1C	13462987	OBWLQYFNTCZMSR-JTQLQIEISA-N	152.237	2.688	0	1	AFAF	
CC=C(C)c1ccc(CC)c(=O)o1	2356791045	GIOURDHYIAIPSY-UHFFFAOYSA-N	178.231	2.625	0	1	AFAF	
C[C@@H]1CC[C@@H](CCCC(N)=O)C1(C)C	202244043	AHUDABBLXXYHKI-NXEZZACHSA-N	197.322	2.714	0	1	AFAF	
N[C@H](N=O)c1ccc(C2CCC2)cc1	957756710	JSTRMOGLHZHWPG-LLVKDONJSA-N	190.246	2.678	0	1	AFAF	
CCCCCC=C[C@@H]1CC=CC(=O)O1	2356711549	DSPGZXFLJQTNDA-LLVKDONJSA-N	194.274	2.995	0	1	AFAF	
CCc1ccc2cc(C)cnc2n1	148951946	HCKPEXGQLDPKEZ-UHFFFAOYSA-N	172.231	2.501	0	3	AFAF	
CCC[C@H]1CC[C@@]2(CC[C@H](C)O2)O1	86052046	PUPIVPWLXXWZOG-GARJFASQSA-N	184.279	2.861	0	1	AFAF	
C=C=CCN(C)[C@@H]1CCc2ccccc21	25988579	ZHWGWAHXVACGGL-CQSZACIVSA-N	199.297	2.947	0	1	AFAF	
C1=C(c2ccccc2)C[C@@H]2CC[C@@H]1N2	101300437	VHBRUQHAUJNUAM-STQMWFEESA-N	185.270	2.594	0	1	AFAF	in-vivo
CC[C@@H]1CC[C@H]2CCC[C@@H](C)N12	5810943	QTKAOBFOSUKTSE-GMTAPVOTSA-N	167.296	2.802	0	1	AFAF	
c1ccc2c(c1)CCCc1cnoc1-2	45286973	IQMPUTJYLARDMR-UHFFFAOYSA-N	185.226	2.830	0	1	AFAF	
CC1(C)[C@H]2CC[C@@H]3[C@H]2[C@@]31C	238772155	WMLCBYLGIDOUMQ-PYHGXSLLSA-N	136.238	2.689	0	1	AFAF	
CC(=O)CCC=CCCCC[C@@H](C)O	2356550404	OBWKBNXEXLTTJV-GFCCVEGCSA-N	198.306	2.853	0	1	AFAF	
CC[C@@H]1C[C@H]2C[C@H](C)C[C@@](N)(C1)C2	2356421078	YLRMXYNSSBUUMG-IRCOFANPSA-N	181.323	2.940	0	1	AFAF	
CC1=CCCC1(C)C	64624822	OHIIGLSGZTXTBM-UHFFFAOYSA-N	110.200	2.753	0	1	AFAF	in-vitro
CC[C@@H]1CCC[C@]2(CC[C@@H](C)O2)O1	15205158	CIYDGNLCXUMCGG-GMTAPVOTSA-N	184.279	2.861	0	1	AFAF	
CCCCC[C@@H]1CCO[C@H](C)O1	38251273	NZTUUEJEMACERX-VHSXEESVSA-N	172.268	2.718	0	1	AFAF	endogenous,in-man
CCc1cnc2cccc3c2c1CC3	587214040	NNBLJDMTQCCAKE-UHFFFAOYSA-N	183.254	2.896	0	1	AFAF	
CC1=C(C)[C@@H]2CC[C@H]1C2	70451052	LSIXBBPOJBJQHN-DTORHVGOSA-N	122.211	2.753	0	1	AFAF	endogenous,in-man
CC1=C(C)[C@@H]2CC[C@@H]1C2	100826343	LSIXBBPOJBJQHN-RKDXNWHRSA-N	122.211	2.753	0	1	AFAF	endogenous,in-man
CCC=CC[C@@H]1CCCC1=O	2356285921	ZIJOSCABGITYIL-SECBINFHSA-N	152.237	2.712	0	1	AFAF	
C[C@@]12C[C@@H]3CC[C@@]14CC[C@@H]2C[C@@H]4O3	100823444	VGGSAEFRUODTIJ-WTPMCQDGSA-N	178.275	2.744	0	1	AFAF	endogenous,in-man
C[C@@H]1CC[C@@H]2C[C@@H]1OC2(C)C	100781740	MGRKVRJGCZXQGW-HLTSFMKQSA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
CCC/C=C\C=C\C=C\C(=O)O	164795028	FELONIKRCJBDIO-AYTOVCQNSA-N	166.220	2.540	0	1	AFAF	
Cc1ccc2c(c1O)C=CC(C)(C)O2	70455495	ZFDKRGFLBTXXLB-UHFFFAOYSA-N	190.242	2.885	0	1	AFAF	biogenic,in-vitro
CCN[C@H]1C[C@H]2C[C@@H]1c1ccccc12	29472449	DKYZBTDYYHJOME-WQAKAFBOSA-N	187.286	2.639	0	1	AFAF	
CN[C@H]1C[C@@H]2CC[C@@H]1c1ccccc12	100803407	WIKWYQRRQLCIEC-BIMULSAOSA-N	187.286	2.639	0	1	AFAF	
CC(C)=C[C@@H](O)c1cc(C)ccc1O	2356509451	PJQMNWLCAROUEN-GFCCVEGCSA-N	192.258	2.700	0	1	AFAF	
CC(C)O[C@H]1CCC[C@H](C)C1	33832701	LXJQGSJHOKQAPO-UWVGGRQHSA-N	156.269	2.990	0	1	AFAF	
CC[C@@H]1CC[C@@H](C)[C@@H]2CCCN21	2356787600	VHPIYWFQNXKJPH-MXWKQRLJSA-N	167.296	2.659	0	1	AFAF	
CC[C@H]1CC2C[C@H]3C[C@@H](C2)CC1(O)C3	1857655725	WVTCARGAFPKBPS-HBZWBMEYSA-N	194.318	2.974	0	1	AFAF	
CC(C)=CCCC=C(C)CO	2356481261	JSMKSZJPQZMEHN-UHFFFAOYSA-N	154.253	2.671	0	1	AFAF	
CN(C)[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C	5497254	QEYHZXNEIGHKAV-HOSYDEDBSA-N	181.323	2.763	0	1	AFAF	in-man
C[C@]12CCC=C[C@]13C=CC[C@@H]32	2356397342	BCNLXPBBYZXGPI-GMTAPVOTSA-N	146.233	2.919	0	1	AFAF	
c1ccc2c3c([nH]c2c1)C[C@@H]1CC[C@@H]3N1	100753655	ZUBTZRPXJLZWKF-KWQFWETISA-N	198.269	2.517	0	1	AFAF	
C[C@@H]1CCC[C@@H]2CCC[C@H](O)[C@@]12C	2356340949	CCVSBVCHUQDBJP-WYUUTHIRSA-N	182.307	2.974	0	1	AFAF	
CCC=CCCCCOC(C)=O	2356312930	NBYQSRDPBAVRDT-UHFFFAOYSA-N	170.252	2.686	0	1	AFAF	
CCCCC=C1OC(=O)[C@@H](C)[C@H]1C	2356321924	GKHOOSNEXYJMQR-BDAKNGLRSA-N	182.263	2.890	0	1	AFAF	
CN(C)[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C	3796583	QEYHZXNEIGHKAV-UMNHJUIQSA-N	181.323	2.763	0	1	AFAF	in-man
On1ccc2ccccc2c1=S	221804656	RTPXYUZLLYULJQ-UHFFFAOYSA-N	177.228	2.608	0	1	AFAF	in-vitro
CCCCC=C1OC(=O)[C@@H](C)[C@@H]1C	2356321926	GKHOOSNEXYJMQR-IUCAKERBSA-N	182.263	2.890	0	1	AFAF	
COc1cccc([C@@H](C)C2CC2)c1O	1772623991	JYBHAJISUFSSNB-QMMMGPOBSA-N	192.258	2.914	0	1	AFAF	
CN[C@H]1C[C@H]2CC[C@@H]1c1ccccc12	27658096	WIKWYQRRQLCIEC-WQAKAFBOSA-N	187.286	2.639	0	1	AFAF	
CC=CC=C1CC[C@@H]2NCCC=C12	2356790883	GDAKFSGPSXWAOV-LBPRGKRZSA-N	175.275	2.571	0	1	AFAF	
CC1=CCCC(C)=C1	82104441	NRIKWVIMMDMYAX-UHFFFAOYSA-N	108.184	2.673	0	1	AFAF	
O=C1C/C=C\CCCCC/C=C\CO1	169622446	HMDULPMCUXCQQR-VRHVFUOLSA-N	194.274	2.996	0	1	AFAF	
C[C@H](N)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	653768427	KAIITMOPZWGMST-FBDQPXRJSA-N	181.323	2.652	0	1	AFAF	
CCCC/C=C\C1=C[C@H](C)OC1=O	14438782	OVEBWDPQALSVNI-NMTCXDENSA-N	180.247	2.605	0	1	AFAF	
CN1CC=C(Cc2cccs2)CC1	28263715	TVDXDADXCOCWFW-UHFFFAOYSA-N	193.315	2.553	0	1	AFAF	
Cc1nc(C)c(Cc2ccccc2)o1	1645091	QOOMBUBMRAJRJS-UHFFFAOYSA-N	187.242	2.882	0	1	AFAF	
C[C@H]1CCCCCCCC(=O)O1	14447566	SAMJSVOFANTIOD-VIFPVBQESA-N	170.252	2.662	0	1	AFAF	
NC1C[C@]23CCCC[C@@]2(CCC3)C1	473082452	HQCTZCXQLGMXBM-VXGBXAGGSA-N	179.307	2.838	0	1	AFAF	
CC1=C(O)C[C@H](CCC(C)C)OC1=O	2356652662	LOUBODOSUOBYTK-VIFPVBQESA-N	198.262	2.570	0	1	AFAF	
Cc1ccc2nc(C3=CCCC3)[nH]c2n1	586886044	ZAHVIPBDKLZUBI-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
c1ccc(-c2ccnc3[nH]ccc23)nc1	141784202	PDKMXIMHUNHPFC-UHFFFAOYSA-N	195.225	2.625	0	1	AFAF	
C[C@@H]1CCC[C@]2(CCCCCO2)O1	14591117	WLQFFPNTGKKCAI-MNOVXSKESA-N	184.279	2.862	0	1	AFAF	
c1coc(-c2ccn3ccnc3c2)c1	299859790	IJIQFHPCNCKDKY-UHFFFAOYSA-N	184.198	2.594	0	1	AFAF	
c1cc(-c2c[nH]c3cnccc23)ccn1	1772575038	KURWIPZCULOEEY-UHFFFAOYSA-N	195.225	2.625	0	1	AFAF	
CCCCc1cccc(OC(C)=O)c1	40380619	DUHCGBDRZWTZJP-UHFFFAOYSA-N	192.258	2.955	0	1	AFAF	
CC1(C)[C@@H]2C[C@H]3[C@@H](C2)C31C	100203685	RRBYUSWBLVXTQN-OILWSVRESA-N	136.238	2.689	0	1	AFAF	in-vitro
CCCCC/C=C\[C@@H]1C=CCC(=O)O1	103276723	ALXULJDLNMUQJX-BPOWMSRESA-N	194.274	2.995	0	1	AFAF	
CC1=CC(C)(C)[C@@H](C)C1	214409221	JDGFBHRHZOMXLB-QMMMGPOBSA-N	124.227	2.999	0	1	AFAF	
CCC=CCCCN(CC)C(=O)OC	2356706913	ANMBNLBZNBYCLE-UHFFFAOYSA-N	199.294	2.821	0	1	AFAF	
C1=Cc2cccc3cncc(c23)C1	38792105	SFMHAJFQKXJPDP-UHFFFAOYSA-N	167.211	2.804	0	1	AFAF	in-vitro
CN(C)CC12C[C@]3(C)CC1C[C@]3(C)C2	40979515	LHHYBURMVFJXFB-UNTZMWQOSA-N	193.334	2.764	0	1	AFAF	
C[C@]12CC[C@H]3C[C@@]14CC[C@H]2C[C@@H]4O3	2356522818	UXVWNISBNAZSAJ-KKJSVHSVSA-N	178.275	2.744	0	1	AFAF	
C[C@@H]1CC[C@](C)(O)[C@H]2CCCC[C@@H]21	2356789532	DKBWTAKMZRJJAN-WYUUTHIRSA-N	182.307	2.974	0	1	AFAF	
CCCCN1COc2ccccc2C1	53246673	MCGKDDMUEPJECG-UHFFFAOYSA-N	191.274	2.639	0	1	AFAF	
CO[C@H](CC(C)C)OCC(C)C	238779619	DNXPTVTVJIDEJV-JTQLQIEISA-N	174.284	2.678	0	1	AFAF	
CCCC=CCCCC[C@H](O)[C@H](C)N	2356541346	ALEPIEAQGFDQEN-RYUDHWBXSA-N	199.338	2.611	0	1	AFAF	
CC1=CC[C@]23[C@H]1C[C@@H]2C3(C)C	2356692189	MVNCAPSFBDBCGF-NGZCFLSTSA-N	148.249	2.999	0	1	AFAF	
CCC[C@@H](C)C=CC[C@@H](C)CO	2356705540	SGCOXHKRESYAAY-GHMZBOCLSA-N	170.296	2.997	0	1	AFAF	
CC1(C)C2C[C@H]3C[C@H](C2)CC1(N)C3	103026240	KQVMJTUONQGSFE-XTQFYOIMSA-N	179.307	2.550	0	1	AFAF	
C=CC=CC=CCC	2356596401	HOXGZVUCAYFWGR-UHFFFAOYSA-N	108.184	2.695	0	1	AFAF	
C(=C1/CN2CCC1CC2)\c1ccccc1	28819336	ULHUYFVJQMXTQV-UVTDQMKNSA-N	199.297	2.796	0	1	AFAF	
CC1=C([N+](=O)[O-])C[C@H](C(C)C)C=C1	14614123	RIPRCNJJZGOFLC-SECBINFHSA-N	181.235	2.769	0	1	AFAF	endogenous,in-man
Clc1ccc2c(c1)[C@@H]1CNC[C@H]2C1	28528802	KDZPPWGNKAHPOD-SFYZADRCSA-N	193.677	2.514	0	1	AFAF	
C[C@@H](CC[C@H]1C=C[C@@H](C)C=C1)C(=O)O	100194618	YOFBYQCJXFYVCS-DCAQKATOSA-N	194.274	2.866	0	1	AFAF	in-vitro
CC1=C[C@@H]2[C@H](CC1)[C@]2(C)CCCO	2356326576	XLROWUDPZIGXMO-TUAOUCFPSA-N	180.291	2.751	0	1	AFAF	
CCCCCC=CC(=O)NC(C)C	2356480874	VCNKAEHCFXSJSA-UHFFFAOYSA-N	183.295	2.648	0	1	AFAF	
CCc1ccc([C@H](C)CC)oc1=O	1772589738	PFHBQBOWTMLEJD-MRVPVSSYSA-N	180.247	2.716	0	1	AFAF	
C[C]1C=Cc2ccccc2N1C	2356874819	RBELIUXTRKYRHD-UHFFFAOYSA-N	158.224	2.701	0	1	AFAF	
CC1=CC[C@H]2C[C@@H]1OC2(C)C	1599675	SKBXVAOMEVOTGJ-IUCAKERBSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
CCCCC=CC1=C[C@@H](C)OC1=O	2356545247	OVEBWDPQALSVNI-SECBINFHSA-N	180.247	2.605	0	1	AFAF	
CC[C@@H]1O[C@@]2(CC)O[C@]1(C)C[C@@H]2C	13458466	NHOMJAGXIKDPQC-MMWGEVLESA-N	184.279	2.717	0	1	AFAF	
CCCC/C=C1/OC(=O)[C@H](C)[C@H]1C	33992256	GKHOOSNEXYJMQR-HYADTZSISA-N	182.263	2.890	0	1	AFAF	endogenous,in-man
C1=C(c2nc3cnccc3[nH]2)CCC1	586883884	MNTCZEWHACTILL-UHFFFAOYSA-N	185.230	2.525	0	1	AFAF	
ClB(Cl)Oc1ccccc1	195799275	UPEQIHKDLPPPKT-UHFFFAOYSA-N	174.823	2.528	0	1	AFAF	
C/C(=C\C=C\C(C)(C)O)C(C)C	299831806	ZJYCKSXXNGPFKO-NBANWCDVSA-N	168.280	2.916	0	1	AFAF	
C=Cc1cc2c3c(cccc3n1)CC2	587214533	UGHIKRAAWRRAMJ-UHFFFAOYSA-N	181.238	2.976	0	1	AFAF	
c1ccc([C@H]2CC[C@H]3CCCN32)cc1	26726796	SOTQCHVACHXUKT-CHWSQXEVSA-N	187.286	2.986	0	1	AFAF	
c1ccc(-c2cnc3[nH]ccc3n2)cc1	149094831	CJWWFVHWLZRXDM-UHFFFAOYSA-N	195.225	2.625	0	1	AFAF	
CC1(C)[C@@H]2CC=C(CCOC=O)[C@H]1C2	5765357	AUZXOWYWPAMYTN-GHMZBOCLSA-N	194.274	2.542	0	1	AFAF	
CC1=C[C@@H]2C(=O)C[C@H]1C[C@H]2C(C)C	85947742	JGWYWWRNBCMLOE-VWYCJHECSA-N	178.275	2.814	0	1	AFAF	in-man
C[C@H]1CCCC[C@@H](C)OC(=O)CC1	2356404531	QJFNGLBFJGLGOC-VHSXEESVSA-N	184.279	2.908	0	1	AFAF	
CC1=CC[C@@H]2[C@H](C)C(=O)C[C@]12C	2356635419	YZFQMOQVNWBTMZ-IQJOONFLSA-N	164.248	2.568	0	1	AFAF	
Cc1ccc2c(C)c(C)c(=O)oc2c1	14822244	KAFSSZHADPCOBG-UHFFFAOYSA-N	188.226	2.718	0	1	AFAF	endogenous,in-man
C[C@H]1CCCCCCC(=O)O[C@H]1C	238784410	UNTWVLJHMQEBGY-UWVGGRQHSA-N	184.279	2.908	0	1	AFAF	
CC1(C)[C@H]2CC=C(CCOC=O)[C@@H]1C2	5765702	AUZXOWYWPAMYTN-QWRGUYRKSA-N	194.274	2.542	0	1	AFAF	
C1=NCc2cccc3cccc1c23	38792106	LVGHEZGKZFPGKK-UHFFFAOYSA-N	167.211	2.772	0	1	AFAF	in-vitro
Oc1cccc2cc(C3CC3)cnc12	64645723	CTBOAWNGYWNFBV-UHFFFAOYSA-N	185.226	2.818	0	1	AFAF	
CCN[C@@]12CC[C@H](C1)[C@@H](C)C2(C)C	169323721	REFDGGMAAKABGS-FOGDFJRCSA-N	181.323	2.811	0	1	AFAF	
C/C=C\CC/C=C/CCC(=O)OC	199996457	ZYNYTTXGMNCKDP-ODYTWBPASA-N	182.263	2.852	0	1	AFAF	
CC(=N)Nc1ccc(NC(C)=N)cc1	26716643	RMGYANWPNSQNJF-UHFFFAOYSA-N	190.250	2.505	0	1	AFAF	
C[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587214448	AIPIOSQKSAQCPX-MRVPVSSYSA-N	195.265	2.993	0	1	AFAF	
CC1(C)C[C@@H]2C[C@@H]1C(C)(C)C2=O	100191757	SGMAIFOCTCLBCB-YUMQZZPRSA-N	166.264	2.648	0	1	AFAF	in-vitro
C[C@]12C[C@@H]3C[C@](N)(C1)C[C@@](C[18F])(C3)C2	101998258	JVAGSWCGOMXYJB-INQJSDAQSA-N	196.300	2.644	0	1	AFAF	
COC(=O)C=C(C)CCC=C(C)C	1857742953	ACOBBFVLNKYODD-UHFFFAOYSA-N	182.263	2.852	0	1	AFAF	
CC[C@H]1CC[C@@]2(CCC[C@@H](C)O2)O1	169633690	QPZCAIDDTOIXQQ-OUAUKWLOSA-N	184.279	2.861	0	1	AFAF	
CC(C)(C)C1=CC[C@H](C(=O)O)C=C1	26250606	LQWLBIKCJLGRPE-MRVPVSSYSA-N	180.247	2.620	0	1	AFAF	
CCCCc1ccc([C@@H](N)N=O)cc1	957756883	XQLKLHBFTGXVRE-NSHDSACASA-N	192.262	2.753	0	1	AFAF	
CCCC[C@@H](C)C=C(C)C(=O)O	2356400122	QLGVEVWRAQDYRR-MRVPVSSYSA-N	170.252	2.844	0	1	AFAF	
CC[C@H]1CCC2(CC[C@H](CC)O2)O1	13458472	SVWMDNXXRJCGOY-QRHSGQBVSA-N	184.279	2.861	0	1	AFAF	
CC1=CCC[C@@H](C(C)(C)O)C1	14588922	KIFOHQUNUIDIGN-SECBINFHSA-N	154.253	2.504	0	1	AFAF	endogenous,in-man
C=C(c1ccccc1C)[n+]1ccccc1	1019609	JKMGWZHWEDWLEM-UHFFFAOYSA-N	196.273	2.802	0	3	AFAF	
CC(=O)OC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2	14657473	SIZYSOSOYDBWBA-SDDRHHMPSA-N	194.274	2.542	0	1	AFAF	
CCCC[C@H]1OC(=O)[C@@H]2CCCC[C@@H]12	14917023	TZRMFZSOOVBPPN-GMTAPVOTSA-N	196.290	2.908	0	1	AFAF	endogenous,in-man
C=CC=CCC=CC	2356636650	PKHBEGZTQNOZLP-UHFFFAOYSA-N	108.184	2.695	0	1	AFAF	
C/C=C/C=C1\C=C(/C=C/C)C(=O)O1	13380400	UTMKJYVBEKRSSY-FQXJPFFWSA-N	176.215	2.506	0	1	AFAF	
CCc1ccc([C@@H](C)CC)oc1=O	2356798365	PFHBQBOWTMLEJD-QMMMGPOBSA-N	180.247	2.716	0	1	AFAF	
CN(C)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	2015634	XUDICDUSDBRTAJ-HOSYDEDBSA-N	181.323	2.763	0	1	AFAF	
CC[n+]1cccc(-c2ccccc2)c1	84669840	TUMQPMKVYZEMTE-UHFFFAOYSA-N	184.262	2.661	0	1	AFAF	
CCCCCc1nc(C)co1	32163590	QPKLQTHGELMTTA-UHFFFAOYSA-N	153.225	2.716	0	1	AFAF	endogenous,in-man
Cc1ccccc1C=CCCC(=O)O	2356679720	DRZNYKPVRLVHJG-UHFFFAOYSA-N	190.242	2.873	0	1	AFAF	
COc1ccc(-c2ccn(C)c2)cc1	29131043	RCZFNTKQFCLMKE-UHFFFAOYSA-N	187.242	2.701	0	1	AFAF	
CCCCCC[C@H]1CC(=O)CC1=O	14439079	XVMHOOYMJFUEQW-VIFPVBQESA-N	182.263	2.505	0	1	AFAF	endogenous,in-man
CNc1nc2cccc3cccc([nH]1)c32	299838424	QNPBVHJMLIXQKT-UHFFFAOYSA-N	197.241	2.758	0	1	AFAF	
CN(C)CC[C@H]1CCc2ccccc21	27758231	GUSRAZQUKLSRMX-GFCCVEGCSA-N	189.302	2.668	0	1	AFAF	
CCCCC/C=C\[C@H]1CC=CC(=O)O1	15273362	DSPGZXFLJQTNDA-JYKYSHPRSA-N	194.274	2.995	0	1	AFAF	
C[C@@H]1Cc2c1nc1cccc3c1c2CC3	587213653	LVASQBBDKDBXTR-MRVPVSSYSA-N	195.265	2.993	0	1	AFAF	
CN1CC23CC4(C)CC2(C1)CC4(C)C3	103281766	LYISOJCPVRBEJP-UHFFFAOYSA-N	191.318	2.518	0	1	AFAF	
CN1CN(C)c2cccc3cccc1c23	353557	BUJSJOGOWFOHMS-UHFFFAOYSA-N	198.269	2.683	0	3	AFAF	
O=C(O)C12CCC3C[C@@H](C[C@H](C3)C1)C2	100441012	ZWJPDTCMULYABF-QLWZBITOSA-N	194.274	2.678	0	1	AFAF	
CC(=O)OCC1=CC[C@@H]2C[C@@H]1C2(C)C	100687730	BKATZVAUANSCKN-MNOVXSKESA-N	194.274	2.542	0	1	AFAF	endogenous,in-man
C1C[C@H]2C[C@@H]3CC[C@H]2C[C@H]13	64622629	AEVSQVUUXPSWPL-XKNYDFJKSA-N	136.238	2.833	0	1	AFAF	in-vitro
Cn1ccc2nc3ccccc3c-2c1	101461497	QCKPPJYQWXOQMU-UHFFFAOYSA-N	182.226	2.678	0	1	AFAF	
CC(C)=CCC[C@]1(C)[C@H]2COC(=O)[C@H]21	1647521	GUCZDYSAJOJBCK-JBLDHEPKSA-N	194.274	2.542	0	1	AFAF	
CC(C)c1ccc([C@@H](N)N=O)cc1	958538196	BOYLNNVQRWYIOJ-JTQLQIEISA-N	178.235	2.534	0	1	AFAF	
C1=C/C(=C/Nc2ccccc2)N=C1	103917797	OARXYLJOYNFCME-LUAWRHEFSA-N	170.215	2.581	0	3	AFAF	
CCCC=CCCCC[C@H](O)[C@@H](C)N	2356541340	ALEPIEAQGFDQEN-NEPJUHHUSA-N	199.338	2.611	0	1	AFAF	
Clc1ccc2c(c1)[C@H]1CNC[C@@H]2C1	28528801	KDZPPWGNKAHPOD-JGVFFNPUSA-N	193.677	2.514	0	1	AFAF	
CCC[C@@](C)(CC)OC	78327642	PCSFHUVPGSODTP-MRVPVSSYSA-N	130.231	2.602	0	1	AFAF	in-vitro
CC=CC=CC1=NC[C@H](C)C1	2356415000	XBXQLPOQBBRAHQ-SECBINFHSA-N	149.237	2.600	0	1	AFAF	
CN[C@@H]1C[C@@H]2CC[C@@H]1c1ccccc12	100954203	WIKWYQRRQLCIEC-ZWKOPEQDSA-N	187.286	2.639	0	1	AFAF	
CCCC(CCC)[P@](C)(=O)O	26507666	OCQKFMSZBZPAKO-UHFFFAOYSA-N	178.212	2.855	0	1	AFAF	
CC1=CC[C@@]23[C@@H]1C[C@@H]2C3(C)C	238773398	MVNCAPSFBDBCGF-FXPVBKGRSA-N	148.249	2.999	0	1	AFAF	
C=CC=CC=CCCC(C)=O	2356872463	YYXSUQQUWMLOOB-UHFFFAOYSA-N	150.221	2.654	0	1	AFAF	
C[C@H]1CC[C@@H]2C[C@H]1OC2(C)C	34599072	MGRKVRJGCZXQGW-DJLDLDEBSA-N	154.253	2.600	0	1	AFAF	
CC(C)O[C@@H]1CCC[C@H](C)C1	33832703	LXJQGSJHOKQAPO-VHSXEESVSA-N	156.269	2.990	0	1	AFAF	biogenic,in-vitro
CC=CCCC=CC	2356343287	LAGGTOBQMQHXON-UHFFFAOYSA-N	110.200	2.919	0	1	AFAF	
CC1=CCC[C@H](C(C)(C)O)C1	14588923	KIFOHQUNUIDIGN-VIFPVBQESA-N	154.253	2.504	0	1	AFAF	endogenous,in-man
CCSC(C)(C)CC	32163209	CHNQQTFNKSVKRG-UHFFFAOYSA-N	132.272	2.928	0	1	AFAF	
C[C@@H]1CCC/C=C\C/C=C/CC(=O)O1	166681420	FAMIQKMUIARKKU-HOIWGMRESA-N	194.274	2.995	0	1	AFAF	
C[C@H]1CCC[C@@]2(C)CC=CC[C@]12O	38220629	COFTVDLZYIBNEL-TUAOUCFPSA-N	180.291	2.894	0	1	AFAF	
CC=C(C)C(=O)OCC[C@H](C)CC	2356402900	UKYIGGARIIFOAB-SECBINFHSA-N	184.279	2.932	0	1	AFAF	
CC1(C)C=C[C@@H]2[C@H]1C2(C)C	70455109	VADWNFZKNBIGHP-HTQZYQBOSA-N	136.238	2.855	0	1	AFAF	biogenic,in-vitro
CC[C@@H]1CC[C@@]2(CCC[C@@H](C)O2)O1	232406374	QPZCAIDDTOIXQQ-GMTAPVOTSA-N	184.279	2.861	0	1	AFAF	
C1=C[C@@H]2C[C@H](c3ccccc3)O[C@@H]2O1	39039004	TWNWMXXKBXNKAW-UTUOFQBUSA-N	188.226	2.634	0	1	AFAF	
C[C@@H](N)C12C[C@]3(C)CC1C[C@@]3(C)C2	169368592	LPVXQTOVRGCZGQ-NVTCQJSQSA-N	179.307	2.550	0	1	AFAF	
CCCCC[C@H]1OC(=O)C(C)=C1C	15120895	LRKURLXWGJNWOJ-SNVBAGLBSA-N	182.263	2.829	0	1	AFAF	
C[C@@H]1CN(C)CC=C1c1ccccc1	26738863	CTQTUKXINYXKQU-LLVKDONJSA-N	187.286	2.652	0	1	AFAF	
CC1=C[C@H]2C[C@@H]1CC2(C)C	85972144	MQZNYFSGRAEXDH-BDAKNGLRSA-N	136.238	2.999	0	1	AFAF	
CCCc1cc(OC)c(O)cc1S	2356330614	MVUVCZNPJJBKBB-UHFFFAOYSA-N	198.287	2.642	0	1	AFAF	
CCC=CC[C@@H]1[C@H]2CC[C@H]1OC(=O)C2	2356637044	FGQKBLLAYNAHJG-HBNTYKKESA-N	194.274	2.684	0	1	AFAF	
c1ccc2c(c1)nc1n2[C@H]2CC[C@H](C2)N1	12942818	XNFOQALYCRDBLT-BDAKNGLRSA-N	199.257	2.555	0	1	AFAF	
Cc1cc(/C=C2\C=CC(=O)O2)cs1	238732880	DGGDRLVOKQWFGU-WEVVVXLNSA-N	192.239	2.510	0	1	AFAF	
CN1CCC/C(=C/c2ccccc2)C1	5966331	NYDDSDLUMCFLRY-RAXLEYEMSA-N	187.286	2.796	0	1	AFAF	
CC/C=C/c1sc(S)nc1O	169721199	KKMMHMVDVICNOR-ONEGZZNKSA-N	187.289	2.561	0	1	AFAF	
C1=C[C@H]2CC[C@@H]1ON2c1ccccc1	1017353	SWADYRHRRIXQKS-NWDGAFQWSA-N	187.242	2.525	0	1	AFAF	
C[C@@H]1C[C@@H](C)c2ncccc21	142817650	MAHYVJAEGUGRHA-HTQZYQBOSA-N	147.221	2.692	0	1	AFAF	
C[C@@]12CC[C@H]3C[C@@]14CC[C@@H]2C[C@@H]4O3	238746501	UXVWNISBNAZSAJ-WTPMCQDGSA-N	178.275	2.744	0	1	AFAF	
O=C1C/C=C/C/C=C\CCCCCO1	14449119	IDCDKEUBOYQTFY-OTQGQYTMSA-N	194.274	2.996	0	1	AFAF	
C=C/C=C/C=C\CC	86022817	HOXGZVUCAYFWGR-YMBWGVAGSA-N	108.184	2.695	0	1	AFAF	
CN(C)CC12C[C@@]3(C)CC1C[C@]3(C)C2	101665390	LHHYBURMVFJXFB-QZQSVVMZSA-N	193.334	2.764	0	1	AFAF	
CC/C=C\C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12	238778184	DCQZMWBXPSZSHE-JCGVECSVSA-N	194.274	2.684	0	1	AFAF	
C1=CCN(c2cccc3cccnc23)C1	299867606	QJKUFMIDJQOREY-UHFFFAOYSA-N	196.253	2.611	0	1	AFAF	
CC(C)=CCC[C@@]1(C)[C@H]2COC(=O)[C@@H]21	102983847	GUCZDYSAJOJBCK-UMNHJUIQSA-N	194.274	2.542	0	1	AFAF	
CCN[C@@]12CC[C@H](C1)C(C)(C)[C@@H]2C	100920943	PRVCHTDWLLFMFL-UMNHJUIQSA-N	181.323	2.811	0	1	AFAF	
CC1=CC[C@]23[C@H]1C[C@H]2C3(C)C	2356692190	MVNCAPSFBDBCGF-QXEWZRGKSA-N	148.249	2.999	0	1	AFAF	
c1cc2c(cn1)cnc1cscc12	481001	OHDFAXVXAMAICU-UHFFFAOYSA-N	186.239	2.845	0	3	AFAF	
CCC/C=C1/C(=O)Oc2ccccc21	114792066	JISYXKUMJWTLQP-UXBLZVDNSA-N	188.226	2.789	0	1	AFAF	
Cc1sc2c(c1C)CSCC2=O	6857808	KCIROEJVHPZTHF-UHFFFAOYSA-N	198.312	2.794	0	1	AFAF	
C[C@@H]1CCCC2(CCC[C@@H](C)O2)O1	15119712	AHOKGTBIWXGZNE-DIOIDXFWSA-N	184.279	2.861	0	1	AFAF	
C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2	34334121	VHBRUQHAUJNUAM-OLZOCXBDSA-N	185.270	2.594	0	1	AFAF	in-vivo
Cc1ccc2nc3cn(C)ccc-3c2c1	1857620312	AHILJSUDIASWIF-UHFFFAOYSA-N	196.253	2.987	0	1	AFAF	
CC(=O)OC(C)=CCC=C(C)C	2356799640	UQSCPFYWCUSZFQ-UHFFFAOYSA-N	168.236	2.810	0	1	AFAF	
CCC[C@H]1CC[C@@]2(CC[C@@H](C)O2)O1	14593097	PUPIVPWLXXWZOG-OUAUKWLOSA-N	184.279	2.861	0	1	AFAF	
CC(=O)O[C@@H]1C[C@@]2(C(C)C)C[C@H]2[C@@H]1C	32162057	RYMWIDNPMDLHRP-OHBODLIOSA-N	196.290	2.620	0	1	AFAF	
N[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	6096046	UBSHVQWBMLZXOR-SUHUHFCYSA-N	199.297	2.827	0	1	AFAF	
CCCCCc1nccnc1OCC	26671537	ZTFRROZFJBQMHI-UHFFFAOYSA-N	194.278	2.608	0	1	AFAF	
C[C@@H]1[C@@H](O)CC[C@]2(C)CCCC[C@@H]12	103272447	BRWPYGYOJJCLAB-BJDJZHNGSA-N	182.307	2.974	0	1	AFAF	
C[C@@H](O)CCC=Cc1ccc(O)cc1	2356456866	STYRLFQQFODVTQ-SNVBAGLBSA-N	192.258	2.566	0	1	AFAF	
Fc1ccc(N/C=C2/C=CC=N2)cc1	104019219	FCDOBPUSKTWEGX-FLIBITNWSA-N	188.205	2.720	0	3	AFAF	
CC(C)(C)C1=CC[C@@H](C(=O)O)C=C1	26250599	LQWLBIKCJLGRPE-QMMMGPOBSA-N	180.247	2.620	0	1	AFAF	
CC=CC=Cc1ccccn1	2356341260	KCWKODUGOSBCLW-UHFFFAOYSA-N	145.205	2.671	0	1	AFAF	
CCCC[C@H]1C(N)=Nc2ccccc21	299824073	AJMMJDUMVPKWPJ-SNVBAGLBSA-N	188.274	2.963	0	1	AFAF	
CC=CCCC=CCCC(=O)O	2356507127	XDQQQSFYCSYSCP-UHFFFAOYSA-N	168.236	2.764	0	1	AFAF	
CC[C@@H]1CCC[C@]2(CCCCO2)O1	15204947	XEIORBGGNNMWTB-MNOVXSKESA-N	184.279	2.862	0	1	AFAF	
CN(C)CCC1=CCc2ccccc21	27749178	FOBWFOXXVASKOU-UHFFFAOYSA-N	187.286	2.578	0	1	AFAF	
CCCN(CCC)C(=O)SC	33986672	YRDXDHADVUGAPZ-UHFFFAOYSA-N	175.297	2.591	0	1	AFAF	
O=NCc1ccc(-c2cccnc2)o1	169718682	OIFZZHGYNVANQJ-UHFFFAOYSA-N	188.186	2.608	0	1	AFAF	
CCN[C@@H]1C[C@H]2C[C@@H]1c1ccccc12	29467180	DKYZBTDYYHJOME-OASPWFOLSA-N	187.286	2.639	0	1	AFAF	
O=C1C/C=C/CCCCC/C=C\CO1	231933375	HMDULPMCUXCQQR-FFELTBSMSA-N	194.274	2.996	0	1	AFAF	
C=CC=CC=CC=CC=CCC(=O)O	2356429844	JSPNCMDQJNUPED-UHFFFAOYSA-N	190.242	2.872	0	1	AFAF	
C1CC[C@H]2CC[C@H](C1)P2	100049872	RTWRUXIOIPQRRE-YUMQZZPRSA-N	142.182	2.770	0	1	AFAF	
C[C@@H](CCN(C)C)c1ccccc1	39408066	GAICVPVDFBPSME-NSHDSACASA-N	177.291	2.742	0	1	AFAF	
CNC12C[C@H]3CC(C[C@@H](C3)C1)C2(C)C	103027225	UIXBANFTKWJKNI-IXYVEGFRSA-N	193.334	2.811	0	1	AFAF	
CC[C@H]1CC[C@]2(CCC[C@H](C)O2)O1	169633686	QPZCAIDDTOIXQQ-DCAQKATOSA-N	184.279	2.861	0	1	AFAF	
O=c1cccc(/C=C\c2ccccc2)o1	5946288	PJQXIFKFVCLVQK-KTKRTIGZSA-N	198.221	2.810	0	1	AFAF	
C[C@H]1CCCC[C@]2(CC[C@@H](C)O2)O1	15119711	KVPPDUFKHOTABV-AXFHLTTASA-N	184.279	2.861	0	1	AFAF	
C[C@H](N)C12C[C@]3(C)CC1C[C@@]3(C)C2	169368593	LPVXQTOVRGCZGQ-RJXMVFQASA-N	179.307	2.550	0	1	AFAF	
Fc1cccc(C2=NCCCC2)c1	196002178	NDEYLYXEJFWGDB-UHFFFAOYSA-N	177.222	2.799	0	1	AFAF	
CCCCC[C@@H]1CCOC(=O)C1	40916545	KZHAIQMVAKFEJT-SECBINFHSA-N	170.252	2.520	0	1	AFAF	
c1ccc2c(c1)[C@@H]1CN[C@@H]2[C@@H]2CCC[C@H]12	169315503	YIKPAKNTXYRAIG-GHYVTOPFSA-N	199.297	2.844	0	1	AFAF	
CCCc1oc(C(=O)O)c(C)c1C	1772627990	WZDPEHOPGZFFOT-UHFFFAOYSA-N	182.219	2.547	0	1	AFAF	
CCC=CCCC=CCOC(C)=O	2356565270	UHONGPVFPQQOSO-UHFFFAOYSA-N	182.263	2.852	0	1	AFAF	
CC[C@H]1CC[C@H]2CCC[C@@H](C)N12	5810944	QTKAOBFOSUKTSE-OUAUKWLOSA-N	167.296	2.802	0	1	AFAF	
C/C=C/C=C/C1=NC[C@@H](C)C1	85549633	XBXQLPOQBBRAHQ-RPOIFPIJSA-N	149.237	2.600	0	1	AFAF	
COC(=O)C=C(C)[C@H]1CC=C(C)CC1	2356739322	RJUBZEUOCWZQDA-NSHDSACASA-N	194.274	2.852	0	1	AFAF	
C(=C1\CN2CCC1CC2)\c1ccccc1	33840472	ULHUYFVJQMXTQV-GXDHUFHOSA-N	199.297	2.796	0	1	AFAF	
CC1(C)O[C@@]2(C)C=C[C@H]1CC2	100779746	LOOYOTLEOHYYOV-WPRPVWTQSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
c1ccc2c(c1)[C@H]1NC[C@@H]2[C@H]2CCC[C@@H]12	169315505	YIKPAKNTXYRAIG-AHLTXXRQSA-N	199.297	2.844	0	1	AFAF	
Oc1ccc2occ3c2c1CCC3	5812980	VBZSOGWQKAZHKH-UHFFFAOYSA-N	174.199	2.627	0	1	AFAF	
CCCC[C@@H]1C(N)=Nc2ccccc21	299824070	AJMMJDUMVPKWPJ-JTQLQIEISA-N	188.274	2.963	0	1	AFAF	
CC(=O)CCC=CCCCC[C@H](C)O	2356550408	OBWKBNXEXLTTJV-LBPRGKRZSA-N	198.306	2.853	0	1	AFAF	
CCCOCc1ccc([N+](=O)[O-])cc1	220790243	WDOOQWURWWHICK-UHFFFAOYSA-N	195.218	2.521	0	1	AFAF	
Cc1ccc(/C=C2\C=CC(=O)O2)s1	1586250	YBBZWBTVSIDANF-SOFGYWHQSA-N	192.239	2.510	0	1	AFAF	endogenous,in-man
CC(=CC1OC(C)O1)c1ccccc1	2356704848	KGFGEANXGFMOBW-UHFFFAOYSA-N	190.242	2.809	0	1	AFAF	
CCCCC=C1OC(=O)[C@H](C)[C@H]1C	2356321927	GKHOOSNEXYJMQR-RKDXNWHRSA-N	182.263	2.890	0	1	AFAF	
CC[C@@H]1CC[C@@H](c2cccnc2)O1	36455988	XFIDGUOGLGHFOD-MNOVXSKESA-N	177.247	2.712	0	1	AFAF	
CC(C)CN(CC(C)C)C(=O)S	60067478	VMEOFRRFNIVESX-UHFFFAOYSA-N	189.324	2.650	0	1	AFAF	
Fc1ccc(CN2[CH]C=CC=C2)cc1	2356868737	YVMZKNBXNOYCMQ-UHFFFAOYSA-N	188.225	2.873	0	1	AFAF	
CC(C)[C@@](C)(O)CCOP=P	78937680	VODAHBTZSLKFBN-ZETCQYMHSA-N	194.151	2.719	0	1	AFAF	in-vitro
CO[C@H]1C=C(C(C)C)[C@H](OC)C=C1C	2356584459	FLFQAMVYBHKCNO-NWDGAFQWSA-N	196.290	2.559	0	1	AFAF	
C[C@H](O)CCC=Cc1ccc(O)cc1	2356456865	STYRLFQQFODVTQ-JTQLQIEISA-N	192.258	2.566	0	1	AFAF	
COc1cccc([C@H](C)C2CC2)c1O	1772623990	JYBHAJISUFSSNB-MRVPVSSYSA-N	192.258	2.914	0	1	AFAF	
CCCc1sc(C)nc1CC	32180007	JDGOETBULMDHIE-UHFFFAOYSA-N	169.293	2.966	0	1	AFAF	endogenous,in-man
Oc1oc2ccccc2c2nccc1-2	101491387	UVTVJUCPMXQAQP-UHFFFAOYSA-N	185.182	2.638	0	1	AFAF	
CN1CCC12C1CC3CC(C1)CC2C3	28900972	YPKKKPLBTZCCMU-UHFFFAOYSA-N	191.318	2.517	0	1	AFAF	
c1cc2c3c(c4c(nc3c1)CCC4)CC2	587216000	XVABJXHAXZUKTG-UHFFFAOYSA-N	195.265	2.822	0	1	AFAF	
C[C]1C=C(C)N=C2C=CC(C)=CN12	2356864153	LVZYNUWULBDJHP-UHFFFAOYSA-N	173.239	2.630	0	1	AFAF	
C[C@@H]1S[C@@H](C)S[C@@H]2CCCN12	261497510	OJEOXDLLIADRBL-XLPZGREQSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
CC(C)C=C1OC(=O)C2=CC=CC[C@@H]12	2356484810	IVZVUDRUEPCTTL-SECBINFHSA-N	190.242	2.586	0	1	AFAF	
CC(=O)OC=C(C)c1ccccc1	2356316923	CLCGEEANBAUENX-UHFFFAOYSA-N	176.215	2.611	0	1	AFAF	
CC(C)[C@]1(O)CC[C@H](C)CC1	238735944	LWKGCZOYSGKTLB-MGCOHNPYSA-N	156.269	2.584	0	1	AFAF	
C[C@@H]1CCCC[C@]2(CC[C@@H](C)O2)O1	15119710	KVPPDUFKHOTABV-MXWKQRLJSA-N	184.279	2.861	0	1	AFAF	
O=C1C/C=C\C/C=C\CCCCCO1	135782969	IDCDKEUBOYQTFY-NGNAIVRQSA-N	194.274	2.996	0	1	AFAF	
O=C(O)C12CCC3C[C@H](C[C@@H](C3)C1)C2	100441016	ZWJPDTCMULYABF-WDHPUFTPSA-N	194.274	2.678	0	1	AFAF	
C[C@@H]1CC[C@](C)(O)[C@H]2CCCC[C@H]21	2356789531	DKBWTAKMZRJJAN-RHYQMDGZSA-N	182.307	2.974	0	1	AFAF	
C/C=C/C/C=C/CCCC(=O)O	33822094	QEIXPEPQEMBGFO-ZIMISOLQSA-N	168.236	2.764	0	1	AFAF	
CC[C@H](C)[C@@H]1O[C@H](C)[C@@H](CC)O1	2356611524	ZMRVRZCZVOKDTI-SGIHWFKDSA-N	172.268	2.573	0	1	AFAF	
CCCC(C)(CCC)C(=O)OC	28395631	ZRKONVBJFAHYEX-UHFFFAOYSA-N	172.268	2.766	0	1	AFAF	
CC=C[C@@H](C)CCC	2356344944	SVGLFIBXFVQUQY-MRVPVSSYSA-N	112.216	2.999	0	1	AFAF	
CC(=O)O[C@H]1CC[C@@H]2CCCC[C@H]2C1	2571333	XKCLIPLFEJSOAT-SRVKXCTJSA-N	196.290	2.908	0	1	AFAF	
CC[C@H]1CCC[C@@]2(CC[C@@H](C)O2)O1	15205157	CIYDGNLCXUMCGG-VWYCJHECSA-N	184.279	2.861	0	1	AFAF	
Cc1cc2c(o1)c(N)nc1ccccc12	96914609	JMJNZRRWLKDLJS-UHFFFAOYSA-N	198.225	2.872	0	1	AFAF	
O=NN1[C@@H]2CC[C@@H]1c1ccccc12	102830550	DTOLTUCMIBJHNI-NXEZZACHSA-N	174.203	2.560	0	1	AFAF	
C[C@@H]1CC[C@H](c2ccoc2)O1	2356458663	QTBCFLXMDDRDTL-VXNVDRBHSA-N	152.193	2.520	0	1	AFAF	
c1ccc([C@H]2CC[C@@H]3CCCN32)cc1	26726801	SOTQCHVACHXUKT-QWHCGFSZSA-N	187.286	2.986	0	1	AFAF	
CCCc1nc(C)sc1C	95620554	VIWROTZGLFXXMS-UHFFFAOYSA-N	155.266	2.712	0	1	AFAF	endogenous,in-man
CNC12CC3C[C@](C)(C1)C[C@](C)(C3)C2	100273125	FQPYRWAIWQNTFQ-ZFQMDJOTSA-N	193.334	2.955	0	1	AFAF	
FC1=C2[C@H]([C@@H]3CC[C@@H]2C3)C1(F)F	105517166	QLYYIJDGWYWZHG-XAHCXIQSSA-N	174.165	2.905	0	1	AFAF	
CC(C)[C@@H]1C2C[C@@H]3C[C@@H](C2)CC1(N)C3	103031260	WVEVSRYFAWXVMQ-QTGKYELZSA-N	193.334	2.796	0	1	AFAF	
C[C@@H]1CCCCCCC(=O)O[C@@H]1C	2356519273	UNTWVLJHMQEBGY-NXEZZACHSA-N	184.279	2.908	0	1	AFAF	
c1ccc2c(c1)nc1n2[C@@H]2CC[C@@H](C2)N1	12942655	XNFOQALYCRDBLT-DTWKUNHWSA-N	199.257	2.555	0	1	AFAF	
OC=CCc1ccccc1CC=CO	2356395023	KPCVAZCWOFXJKM-UHFFFAOYSA-N	190.242	2.915	0	1	AFAF	
On1c(=S)ccc2ccccc21	33903002	RGLIAWGLDXUKKZ-UHFFFAOYSA-N	177.228	2.608	0	1	AFAF	
CN(C)C12C[C@]3(C)CC1C[C@]3(C)C2	40976992	FHOFONJXDZNARG-WSVSKBAQSA-N	179.307	2.517	0	1	AFAF	
CCCC=CC=CC(=O)NCC(C)C	2356680128	VZASTVPVPUAAJK-UHFFFAOYSA-N	195.306	2.671	0	1	AFAF	
C/C=C1/C[C@H]2C=C[C@@H]1C2	80584396	OJOWICOBYCXEKR-GAFWVPIUSA-N	120.195	2.529	0	1	AFAF	
CNC12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2	100273120	FQPYRWAIWQNTFQ-QZQSVVMZSA-N	193.334	2.955	0	1	AFAF	
COC(=O)C(C)(C)[C@@H]1CC=C(C)CC1	84400775	LYJKDFBQDFZXCX-SNVBAGLBSA-N	196.290	2.932	0	1	AFAF	
CC(=O)O[C@@H]1C[C@]2(C)CC[C@H]1C2(C)C	84758358	KCDFSJZEDNTQMC-FOGDFJRCSA-N	196.290	2.764	0	1	AFAF	in-man
Cc1cccc([C@H]2CC=CC(=O)O2)c1	72123434	OSMQIWAXDZECBO-LLVKDONJSA-N	188.226	2.539	0	1	AFAF	
CC(=O)CC[C@@H]1C(=O)CCCC[C@@H]1C	2356801599	QRXBHDKMYIRWOR-ONGXEEELSA-N	196.290	2.751	0	1	AFAF	
C/C=C/CC/C=C/CCC(=O)O	33822091	XDQQQSFYCSYSCP-BLWKUPHCSA-N	168.236	2.764	0	1	AFAF	biogenic,in-vitro
CCCCC[C@H]1CC(O)=C(C)C(=O)O1	2356712828	PEBGVJDZSCCLNH-VIFPVBQESA-N	198.262	2.714	0	1	AFAF	
CCC[C@H]1CC[C@@H](C)C[C@H]1O	2227779	VWXNPISBYOISDJ-KXUCPTDWSA-N	156.269	2.584	0	1	AFAF	biogenic,in-vitro
CC[C@@]1(C(=O)O)C[C@H]1c1ccccc1	77986604	MHNILVJIEROMSM-CMPLNLGQSA-N	190.242	2.655	0	1	AFAF	
CC(=O)c1cc2c3c(cccc3n1)CC2	587213212	HKYCFJCPAUUFBA-UHFFFAOYSA-N	197.237	2.536	0	1	AFAF	
C[C@H]1CCCC[C@H](C)OC(=O)CC1	2356404530	QJFNGLBFJGLGOC-UWVGGRQHSA-N	184.279	2.908	0	1	AFAF	
CC(=O)O[C@H]1[C@H]2CC=C(C)[C@@H]1C2(C)C	14657445	UASZOTVHPVEMQR-VWYCJHECSA-N	194.274	2.540	0	1	AFAF	
[CH]=CCc1c[nH]c2ccccc12	148160886	FCZXUBZNRGOONV-UHFFFAOYSA-N	156.208	2.700	0	1	AFAF	
C1=CCN(c2cnc3ccccc3c2)C1	299864339	MEVJIZZUPFEQBX-UHFFFAOYSA-N	196.253	2.611	0	1	AFAF	
C1C2CC3CC1CC(C2)S3	5133293	NOBCRSKNBOQNEL-UHFFFAOYSA-N	154.278	2.681	0	1	AFAF	
C/C=C/CC/C=C\CCC(=O)OC	199996427	ZYNYTTXGMNCKDP-UTUPVWNLSA-N	182.263	2.852	0	1	AFAF	
C[C@@H]1CCC/C=C\C/C=C\CC(=O)O1	14593907	FAMIQKMUIARKKU-GTHUGJSGSA-N	194.274	2.995	0	1	AFAF	
C[C@H]1CCC[C@]2(CCCCCO2)O1	14591118	WLQFFPNTGKKCAI-QWRGUYRKSA-N	184.279	2.862	0	1	AFAF	
C=C/C=C\C=C\[S@@](=O)/C=C/C	28109094	DETVMUKHZHCGFR-SRECHERJSA-N	168.261	2.525	0	1	AFAF	
CCC[C@@H]1CC[C@@]2(CC[C@H](C)O2)O1	86052045	PUPIVPWLXXWZOG-HBNTYKKESA-N	184.279	2.861	0	1	AFAF	
CC(C)[C@@]12C=C(O)[C@@H](C)[C@@H]1C2	103534638	AEUBWVMDEDPHBC-OYNCUSHFSA-N	152.237	2.740	0	1	AFAF	biogenic,in-vitro
C[C@]12CCC=C[C@]13C=CC[C@H]32	2356397343	BCNLXPBBYZXGPI-HBNTYKKESA-N	146.233	2.919	0	1	AFAF	
CCCCc1nc(C)oc1C	32163569	MRXQRKKZDKCDSE-UHFFFAOYSA-N	153.225	2.634	0	1	AFAF	endogenous,in-man
C[C@@H]1S[C@H]2CCCN2[C@@H](C)S1	32167034	OJEOXDLLIADRBL-CSMHCCOUSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
C[C@H]1CC[C@@H](CCCC(N)=O)C1(C)C	202244062	AHUDABBLXXYHKI-VHSXEESVSA-N	197.322	2.714	0	1	AFAF	
CCSC(=O)N(C(C)C)C(C)C	39322718	JAYHROIJQUAQCI-UHFFFAOYSA-N	189.324	2.978	0	1	AFAF	
C[C@@]12C[C@H]3CC[C@@]14CC[C@H]2C[C@H]4O3	257563234	VGGSAEFRUODTIJ-MTVMDMGHSA-N	178.275	2.744	0	1	AFAF	endogenous,in-man
C[C@]12C[C@@H]3C[C@](N)(C1)C[C@@](CF)(C3)C2	39039323	JVAGSWCGOMXYJB-QCNOEVLYSA-N	197.297	2.644	0	1	AFAF	
CO[C@H]1C=C(C)[C@H](OC)C=C1C(C)C	2356584458	FLFQAMVYBHKCNO-NEPJUHHUSA-N	196.290	2.559	0	1	AFAF	
CCC[C@@H](C)c1oc(=O)cc(O)c1C	61944965	UVXUZQYPELYJOD-SSDOTTSWSA-N	196.246	2.557	0	3	AFAF	
CC=C(C)C=CC=C(C)C(=O)OC	2356446993	UPGQKHLMOMJYPR-UHFFFAOYSA-N	180.247	2.628	0	1	AFAF	
CN1CCC23C[C@@H]4CC(C[C@H](C4)C2)[C@H]13	101673228	YLLZAPJMOSMNFZ-ZTXIBQBTSA-N	191.318	2.517	0	1	AFAF	
CCC/C=C\C=C\C(=O)NCC(C)C	33844653	VZASTVPVPUAAJK-NMMTYZSQSA-N	195.306	2.671	0	1	AFAF	
Cc1cncc2nc(C3=CCCC3)[nH]c12	586883041	FIGNIVSYXATZNR-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
CC1=C[C@@H](C(C)(C)O)CCC1	14588924	WXGGKAIQYISKCW-VIFPVBQESA-N	154.253	2.504	0	1	AFAF	endogenous,in-man
COC(=O)[C@H](C)CCCC=C(C)C	38434463	PCSUEYYJYRJKHF-SNVBAGLBSA-N	184.279	2.932	0	1	AFAF	
CCC1=CC=CC1(C)C	143806140	BMLYRJOYQDJMOR-UHFFFAOYSA-N	122.211	2.919	0	1	AFAF	
CO[C@@H]1C=C(C(C)C)[C@H](OC)C=C1C	2356584460	FLFQAMVYBHKCNO-VXGBXAGGSA-N	196.290	2.559	0	1	AFAF	
CC=Cc1ccc(OC)cc1OC	2356644102	SKWTXGMULLCOGN-UHFFFAOYSA-N	178.231	2.737	0	1	AFAF	
CCOC(C)(C)c1ccc(C)c(O)c1	238788589	FXMOVQGCFKBANB-UHFFFAOYSA-N	194.274	2.972	0	1	AFAF	
C=COc1ccc(CCCOC)cc1	2178319894	HQHPNDYTKNCNEW-UHFFFAOYSA-N	192.258	2.788	0	1	AFAF	
CC1(C)O[C@@]2(C)C=C[C@@H]1CC2	15169330	LOOYOTLEOHYYOV-SCZZXKLOSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
C[C@H]1CN(C)CC=C1c1ccccc1	26738869	CTQTUKXINYXKQU-NSHDSACASA-N	187.286	2.652	0	1	AFAF	
Cc1nccc2[nH]c(C3CCC3)nc12	586883438	CRRYTPLSQXGYBH-UHFFFAOYSA-N	187.246	2.534	0	1	AFAF	
Cc1ccnc2[nH]c(C3=CCCC3)nc12	586884139	OITGETMNYFCLQR-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
Cc1cc(C)[n+](C)c2c(C)cccc12	1772577050	MPDBQJSSJJYZIC-UHFFFAOYSA-N	186.278	2.590	0	1	AFAF	
C[C@@]12CC[C@H]3C[C@]1(O)CCC[C@]32C	85545706	KLRWDVSVRCHZNI-WHOHXGKFSA-N	180.291	2.728	0	1	AFAF	biogenic,in-vitro
CCCC=C1OC(=O)C2=CC=CC[C@@H]12	2356328791	HYBKZIMAEUOFDE-SECBINFHSA-N	190.242	2.730	0	1	AFAF	
CC[C@H](C)[C@@H]1O[C@@H](C)[C@@H](CC)O1	2356611522	ZMRVRZCZVOKDTI-AXTSPUMRSA-N	172.268	2.573	0	1	AFAF	
CC(=N)Nc1cccc(NC(C)=N)c1	13780453	GNBJEYDGLAAEGB-UHFFFAOYSA-N	190.250	2.505	0	1	AFAF	
CC[C@@H]1CC[C@@H]2CCC[C@@H](C)N21	5810945	QTKAOBFOSUKTSE-MXWKQRLJSA-N	167.296	2.802	0	1	AFAF	
CC[C@@H]1CCC[C@@]2(CC[C@@H](C)O2)O1	15205156	CIYDGNLCXUMCGG-MXWKQRLJSA-N	184.279	2.861	0	1	AFAF	
Brn1ccc2ccccc21	64625102	MXQJQZOSVMJABL-UHFFFAOYSA-N	196.047	2.799	0	1	AFAF	in-vitro
N[C@@H]1C[C@@]23CCCC[C@@]2(CCC3)C1	473082453	HQCTZCXQLGMXBM-ZSBIGDGJSA-N	179.307	2.838	0	1	AFAF	
CCCCC[C@H]1CCO[C@@H](C)O1	38251276	NZTUUEJEMACERX-ZJUUUORDSA-N	172.268	2.718	0	1	AFAF	endogenous,in-man
N[C]1C2=C(CCCC2)Nc2ccccc21	2356864911	HEACIMUUNDCDDX-UHFFFAOYSA-N	199.277	2.779	0	1	AFAF	
CC[C@@H]1CC[C@]2(CCC[C@@H](C)O2)O1	232406379	QPZCAIDDTOIXQQ-MXWKQRLJSA-N	184.279	2.861	0	1	AFAF	
CC[C@H]1CC[C@]2(CCC[C@@H](C)O2)O1	169633689	QPZCAIDDTOIXQQ-VWYCJHECSA-N	184.279	2.861	0	1	AFAF	
CC(C)[C@](C)(O)CCOP=P	78937677	VODAHBTZSLKFBN-SSDOTTSWSA-N	194.151	2.719	0	1	AFAF	in-vitro
CC(=O)C(C)(C)CCC(C)(C)C(C)=O	1642209	HQMGKHLRNOJTKX-UHFFFAOYSA-N	198.306	2.997	0	1	AFAF	
FC1=C2[C@H]3CC[C@@H](C3)[C@@H]2C1(F)F	105517175	QLYYIJDGWYWZHG-VPLCAKHXSA-N	174.165	2.905	0	1	AFAF	
CC[C@@H](C)c1nc2c(C)nccc2[nH]1	587956802	WQVIPWABGKQGRB-SSDOTTSWSA-N	189.262	2.780	0	1	AFAF	
CC/C=C(\C)c1ccc(C)c(=O)o1	72127507	PBQULXLDQBOQEV-VMPITWQZSA-N	178.231	2.762	0	1	AFAF	
CC(=O)c1ccc(Cc2ccccc2)[nH]1	2356793641	HJJSJGKQRLQTQK-UHFFFAOYSA-N	199.253	2.808	0	1	AFAF	
CC(C)C1S[C@@H](C)N[C@H](C)S1	32166984	ZNOHVVXGIQIPAU-BQBZGAKWSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
CCC[C@](C)(CC)OC	78327644	PCSFHUVPGSODTP-QMMMGPOBSA-N	130.231	2.602	0	1	AFAF	in-vitro
C1C[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1	100043494	LPSXSORODABQKT-ZYUZMQFOSA-N	136.238	2.833	0	1	AFAF	
CCCC/C=C\C1=C[C@@H](C)OC1=O	14438781	OVEBWDPQALSVNI-ATJFRQLMSA-N	180.247	2.605	0	1	AFAF	
C1=CC2=Cc3ccccc3O[C@@H]2C=C1	38792122	UKZBOPNPZRJVNI-GFCCVEGCSA-N	182.222	2.957	0	1	AFAF	in-vitro
CCC[C@H](C)c1oc(=O)cc(O)c1C	61944966	UVXUZQYPELYJOD-ZETCQYMHSA-N	196.246	2.557	0	3	AFAF	
CCCc1cccc(OC(C)=O)c1	40980427	ODSGQWTYJFXIFR-UHFFFAOYSA-N	178.231	2.564	0	1	AFAF	
Cn1cc2ccccc2c2ccnc1-2	45347324	JRWIJVJNIFCISL-UHFFFAOYSA-N	182.226	2.678	0	1	AFAF	
CCOC(C)(C)c1ccc(C)cc1O	238785750	ONBXRUZYKVRIAN-UHFFFAOYSA-N	194.274	2.972	0	1	AFAF	
OC1=CN(c2ccccc2)[CH]C=C1	2356823549	ULJUBZVZIPLTOK-UHFFFAOYSA-N	172.207	2.624	0	1	AFAF	
c1cnc2ncc3sccc3c2c1	984494	GCDAZIBQRLIGCT-UHFFFAOYSA-N	186.239	2.845	0	3	AFAF	
CC(C)CCCC1=C[C@@H](C)OC1=O	14592408	PGJOVAVVHNUEAL-SECBINFHSA-N	182.263	2.684	0	1	AFAF	
CCCCCC=C[C@H]1CC=CC(=O)O1	2356711550	DSPGZXFLJQTNDA-NSHDSACASA-N	194.274	2.995	0	1	AFAF	
CC1=CC[C@@H]2C[C@@H]1OC2(C)C	100136301	SKBXVAOMEVOTGJ-BDAKNGLRSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
CCCCCC=CC(=O)NCC(C)C	2356284910	XCQXXZNWAPMVBK-UHFFFAOYSA-N	197.322	2.895	0	1	AFAF	
CCC/C=C\C=C/C(=O)NCC(C)C	195767741	VZASTVPVPUAAJK-JPDBVBESSA-N	195.306	2.671	0	1	AFAF	
CCCc1oc(CC)nc1CC	95619761	NEZWJGLSYGBROR-UHFFFAOYSA-N	167.252	2.752	0	1	AFAF	endogenous,in-man
CC(C)[C@H]1C2C[C@@H]3C[C@@H](C2)CC1(N)C3	103031263	WVEVSRYFAWXVMQ-ZTXIBQBTSA-N	193.334	2.796	0	1	AFAF	
FCc1cc2c3c(cccc3n1)CC2	587210345	PMMAQEWEGRSFFY-UHFFFAOYSA-N	187.217	2.803	0	1	AFAF	
C/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1	13473241	BSYGRJDZFKCKNE-CYNMXQHZSA-N	181.304	2.732	0	1	AFAF	
CCN[C@@H]1C[C@@H]2C[C@@H]1c1ccccc12	101215385	DKYZBTDYYHJOME-ZWKOPEQDSA-N	187.286	2.639	0	1	AFAF	
CO[C@H]1C=C(C(C)C)[C@@H](OC)C=C1C	238756098	FLFQAMVYBHKCNO-RYUDHWBXSA-N	196.290	2.559	0	1	AFAF	
CCC=CC[C@@H]1CC[C@H]2OC(=O)C[C@@H]12	2356729051	DCQZMWBXPSZSHE-OUAUKWLOSA-N	194.274	2.684	0	1	AFAF	
CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C	1850908	BKATZVAUANSCKN-GHMZBOCLSA-N	194.274	2.542	0	1	AFAF	endogenous,in-man
CCC=CC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12	2356729050	DCQZMWBXPSZSHE-MXWKQRLJSA-N	194.274	2.684	0	1	AFAF	
C1C[C@@H]2C[C@@H]3CC[C@H]2C[C@H]13	100074197	AEVSQVUUXPSWPL-AATLWQCWSA-N	136.238	2.833	0	1	AFAF	in-vitro
C1C[C@@H]2C[C@@H]3CC[C@@H]2C[C@H]13	256358057	AEVSQVUUXPSWPL-YNFQOJQRSA-N	136.238	2.833	0	1	AFAF	in-vitro
CC=CC=CCCC	2356614934	NZLCAHVLJPDRBL-UHFFFAOYSA-N	110.200	2.919	0	1	AFAF	
c1ccc2c(c1)[C@H]1NC[C@H]2[C@H]2CCC[C@H]12	100896277	YIKPAKNTXYRAIG-SCUASFONSA-N	199.297	2.844	0	1	AFAF	
CCC(C)=Cc1cccnc1	2356346794	YXDDELNBTVXEIH-UHFFFAOYSA-N	147.221	2.895	0	1	AFAF	
CSc1cc(C)oc1C	6069855	DWAOFMNMQUXUGG-UHFFFAOYSA-N	142.223	2.618	0	1	AFAF	endogenous,in-man
C/C=C/C=C1\C=C(CCC)C(=O)O1	13380401	BIYLHDYSCBLLJI-RVAGFXNCSA-N	178.231	2.730	0	1	AFAF	
C/C=C\CC/C=C\CCC(=O)OC	13433448	ZYNYTTXGMNCKDP-KPDBFRNYSA-N	182.263	2.852	0	1	AFAF	endogenous,world
Cn1cc2c(n1)-c1ccccc1CCC2	13537833	VZBSCJMQSAJULG-UHFFFAOYSA-N	198.269	2.576	0	1	AFAF	
Cc1cccc(C)c1-c1ncco1	40567129	VKBZQBORKHMKDI-UHFFFAOYSA-N	173.215	2.958	0	1	AFAF	
CC(C)[C@@]12C=C(O)[C@@H](C)[C@H]1C2	2356588568	AEUBWVMDEDPHBC-QXFUBDJGSA-N	152.237	2.740	0	1	AFAF	
CCCC[C@@H]1OC(=O)[C@@H]2CCCC=C12	33830260	MJPMPMZXJIZPRE-MNOVXSKESA-N	194.274	2.829	0	1	AFAF	biogenic,in-vitro
CCCCC[C@@H]1CCO[C@@H](C)O1	38251275	NZTUUEJEMACERX-NXEZZACHSA-N	172.268	2.718	0	1	AFAF	endogenous,in-man
C[C@H]1CCCC[C@@]2(CC[C@H](C)O2)O1	85642711	KVPPDUFKHOTABV-GARJFASQSA-N	184.279	2.861	0	1	AFAF	
c1ccc(-c2cc3[nH]ccnc-3n2)cc1	101242388	XUVTUDPRJZXZKS-UHFFFAOYSA-N	195.225	2.577	0	1	AFAF	
CC1(C)[C@@H]2CC[C@@H]3[C@@H]2[C@@]31C	2356667518	WMLCBYLGIDOUMQ-FDDDBJFASA-N	136.238	2.689	0	1	AFAF	
C[C@@]12C[C@H]3CC[C@@]14CC[C@@H]2C[C@@H]4O3	100823448	VGGSAEFRUODTIJ-LDMBFOFVSA-N	178.275	2.744	0	1	AFAF	endogenous,in-man
CC1(C)C=C[C@@]2(CCC(C)(C)O2)O1	14764736	AKLWIMZXBONTDH-LLVKDONJSA-N	182.263	2.637	0	1	AFAF	endogenous,in-man
Cn1c2ccccc2c2cnsc21	140037283	VWAQTCIGTQTTQR-UHFFFAOYSA-N	188.255	2.788	0	1	AFAF	
c1ccc2c(c1)[C@H]1CN[C@H]2[C@H]2CCC[C@@H]12	194839776	YIKPAKNTXYRAIG-YXCITZCRSA-N	199.297	2.844	0	1	AFAF	
CC=C(C)c1cccnc1	1857742472	SFBZRYNUSRYNQU-UHFFFAOYSA-N	133.194	2.505	0	1	AFAF	
CC[C@@H](C)C=C(C)C=CC(=O)O	2356421952	ZTBFQZGCFALGOE-MRVPVSSYSA-N	168.236	2.620	0	1	AFAF	
Cc1csc([C@H]2C=CNC=N2)c1C	205575350	VEDOPHWOCPCAEI-SECBINFHSA-N	192.287	2.551	0	1	AFAF	
CCC=C(C)c1ccc(C)c(=O)o1	2356399173	PBQULXLDQBOQEV-UHFFFAOYSA-N	178.231	2.762	0	1	AFAF	
Cn1ccc(-c2cccc(F)c2)c1	29130968	CDDLPMPVMSPVIM-UHFFFAOYSA-N	175.206	2.831	0	1	AFAF	
c1cc(N2CCCC2)[c-]2[cH-][cH-][cH-][c-]2n1	100584935	PGNTUSVVFBFAAT-UHFFFAOYSA-N	185.250	2.554	0	3	AFAF	
C[C@@H](/C=C/c1ccccc1)N=O	169722620	SJUSRBGFZFGZCT-FLOXNTQESA-N	161.204	2.855	0	1	AFAF	
CCCCc1oc(C)nc1C	32163565	IXECKEKKCJBKQJ-UHFFFAOYSA-N	153.225	2.634	0	1	AFAF	endogenous,in-man
CCC=CCC[C@]1(C)CCC(=O)O1	2356500080	NIKDJTTZUYNCMM-LLVKDONJSA-N	182.263	2.829	0	1	AFAF	
Cc1ccc(C=C2C=CC(=O)O2)s1	2356486607	YBBZWBTVSIDANF-UHFFFAOYSA-N	192.239	2.510	0	1	AFAF	
C[C@@]12C[C@@H]3C[C@](N)(C1)C[C@](C)(C3)C2	100370698	BUGYDGFZZOZRHP-NEBACSHRSA-N	179.307	2.694	0	1	AFAF	
CC[C@@H]1CC[C@@]2(CCC[C@H](C)O2)O1	169633687	QPZCAIDDTOIXQQ-HBNTYKKESA-N	184.279	2.861	0	1	AFAF	
CC(F)(F)Oc1ccccc1	136595474	ZTJPNSKFLHWLON-UHFFFAOYSA-N	158.147	2.678	0	1	AFAF	
CC(C)C1S[C@H](C)N[C@@H](C)S1	32166982	ZNOHVVXGIQIPAU-RNFRBKRXSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
CC=CC=CC1=NCCCC1	2356764364	CGPIOORMJIXSIM-UHFFFAOYSA-N	149.237	2.744	0	1	AFAF	
c1ccc2c3n(nc2c1)CCCS3	299820744	CVYAAGZKTIROGV-UHFFFAOYSA-N	190.271	2.532	0	1	AFAF	
C[C@@H](N=O)C1CCCCC1	169690044	QEBDCKKJVWYNGV-SSDOTTSWSA-N	141.214	2.722	0	1	AFAF	
CCCC/C=C1/OC(=O)[C@@H](C)[C@H]1C	33992254	GKHOOSNEXYJMQR-LIHZAOSCSA-N	182.263	2.890	0	1	AFAF	endogenous,in-man
C1=C[C@@H]2C[C@H](C3CCCCC3)O[C@@H]2O1	36466898	GAEVKAFGESOSHS-UTUOFQBUSA-N	194.274	2.842	0	1	AFAF	
C=CC=Cc1ccc(OC)c(OC)c1	2356548896	JFHQUUYHTBVHHK-UHFFFAOYSA-N	190.242	2.903	0	1	AFAF	
C=Cc1ncc(-c2ccccc2)o1	1857615108	XNLRFZOXFDQGKV-UHFFFAOYSA-N	171.199	2.985	0	1	AFAF	
CC(=O)O[C@@H]1C[C@]2(C(C)C)C[C@H]2[C@@H]1C	2356601312	RYMWIDNPMDLHRP-IXLVHKGHSA-N	196.290	2.620	0	1	AFAF	
c1ccc([C@@H]2CC[C@@H]3CCCN32)cc1	26726792	SOTQCHVACHXUKT-STQMWFEESA-N	187.286	2.986	0	1	AFAF	
CC(=O)O[C@]1(C)C=C[C@@H]2C[C@H]1C2(C)C	36372774	LOEQWAGKFSLDQD-JFGNBEQYSA-N	194.274	2.540	0	1	AFAF	
CC(C)C=C1OC(=O)C2=CC=CC[C@H]12	2356484811	IVZVUDRUEPCTTL-VIFPVBQESA-N	190.242	2.586	0	1	AFAF	
O=C1C/C=C\C/C=C/CCCCCO1	34067710	IDCDKEUBOYQTFY-NLYMIESDSA-N	194.274	2.996	0	1	AFAF	
C[C@H]1C[C@H](C)[C@@H](C)[C@@H]1C	2528236	INYXDKODFMWKER-RBXMUDONSA-N	126.243	2.935	0	1	AFAF	
CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2	5954834	KIPCKEJKGCXRGA-MVWJERBFSA-N	182.307	2.974	0	1	AFAF	in-man
C[C@]12CCC=C[C@@]13C=CC[C@@H]32	2356397344	BCNLXPBBYZXGPI-MXWKQRLJSA-N	146.233	2.919	0	1	AFAF	
N[C]1c2ccccc2Nc2ccccc21	2356824344	OMBVLLCUQOLTBP-UHFFFAOYSA-N	195.245	2.631	0	1	AFAF	
Cc1cssc1=S	6072125	YHKZVQYBNUVXKY-UHFFFAOYSA-N	148.277	2.848	0	1	AFAF	
C1=Cc2cncc3cccc(c23)C1	38792104	LCUJKHVOYDSFCY-UHFFFAOYSA-N	167.211	2.804	0	1	AFAF	in-vitro
CCC=C1CCCC1	2037133	JCZSETXGLMHOIT-UHFFFAOYSA-N	110.200	2.897	0	1	AFAF	
CCSC(=O)N1C=CC=CC=C1	59144373	NJJQUPDAFCELJN-UHFFFAOYSA-N	181.260	2.759	0	1	AFAF	
CC1=CC[C@@H]2[C@H](C)C(=O)C[C@@]12C	2356635421	YZFQMOQVNWBTMZ-NGZCFLSTSA-N	164.248	2.568	0	1	AFAF	
CCCCCc1nccnc1SC	26671565	QPQMKGUVJKDKOV-UHFFFAOYSA-N	196.319	2.931	0	1	AFAF	
CC[C@H](C)c1nc2cncc(C)c2[nH]1	587956466	RLSKVBNKIJGKCV-ZETCQYMHSA-N	189.262	2.780	0	1	AFAF	
C[C@@H]1CCCC[C@@H](C)OC(=O)CC1	2356404529	QJFNGLBFJGLGOC-NXEZZACHSA-N	184.279	2.908	0	1	AFAF	
C[C@@H]1CC[C@](C)(O)[C@@H]2CCCC[C@@H]12	2356789530	DKBWTAKMZRJJAN-KXNHARMFSA-N	182.307	2.974	0	1	AFAF	
CCCCCC[C@@H]1CCOC(=O)C1	40916848	BYKQJPZPJWFORP-SNVBAGLBSA-N	184.279	2.910	0	1	AFAF	
C[C@@H]1CC[C@H](CCCC(N)=O)C1(C)C	202243985	AHUDABBLXXYHKI-ZJUUUORDSA-N	197.322	2.714	0	1	AFAF	
FC1=C2[C@H]3CC[C@H](C3)[C@@H]2C1(F)F	105517174	QLYYIJDGWYWZHG-BFHQHQDPSA-N	174.165	2.905	0	1	AFAF	
COc1ccc([C@@H]2C=CN=CC2)cc1	13757198	XPHJWWJZBAOGCK-LLVKDONJSA-N	187.242	2.767	0	1	AFAF	
C[C@@H](O[P@@H](C)=O)C(C)(C)C	38494900	QZUGWOMGKDLYKO-ZCFIWIBFSA-N	164.185	2.542	0	1	AFAF	in-vivo
CC1=C2Nc3ccccc3[C@@H]2C=CN1C	2356786051	YROICTWNIOJWIR-NSHDSACASA-N	198.269	2.886	0	1	AFAF	
C[C@@]1(O)CC[C@@]2(C)[C@@H]1[C@H]1CCC[C@H]12	5812717	FQXBWZZZRBCNIJ-RNWYCLNJSA-N	180.291	2.584	0	1	AFAF	
CC1(C)C=C(O)CCC1	166658554	VEFXYNLBSAYHMI-UHFFFAOYSA-N	126.199	2.638	0	1	AFAF	in-vitro
CC1(C)C2C[C@@H]3C[C@@H](C2)CC1(N)C3	103026235	KQVMJTUONQGSFE-RKVXJDFWSA-N	179.307	2.550	0	1	AFAF	
CC[C@H](C)c1nc2c(C)nccc2[nH]1	587956803	WQVIPWABGKQGRB-ZETCQYMHSA-N	189.262	2.780	0	1	AFAF	
C[C@H]1[C@H](O)C=C2C(C)(C)CC=C[C@]21C	14724754	MHUYBIUXLMLCJM-CWSCBRNRSA-N	192.302	2.916	0	1	AFAF	endogenous,in-man
C[C@H]1CCCC[C@@H]2[C@H]1CC[C@]2(C)O	59585805	YABNQBATOGEOPS-YFKTTZPYSA-N	182.307	2.974	0	1	AFAF	biogenic,in-vitro
C(=C1CCC1)c1nc2cnccc2[nH]1	587964601	DTTNTKYVPSIYTD-UHFFFAOYSA-N	185.230	2.525	0	1	AFAF	
CC[C@@H]1CC[C@@H]2CCC[C@H](C)N21	38312301	QTKAOBFOSUKTSE-AXFHLTTASA-N	167.296	2.802	0	1	AFAF	
CC1(C)O[C@]2(C)C=C[C@@H]1CC2	100779748	LOOYOTLEOHYYOV-PSASIEDQSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
CC(=O)O[C@@H]1[C@@H]2CC=C(C)[C@H]1C2(C)C	5767311	UASZOTVHPVEMQR-HBNTYKKESA-N	194.274	2.540	0	1	AFAF	
O=C1C/C=C/C/C=C/CCCCCO1	199079433	IDCDKEUBOYQTFY-NBHWMUFKSA-N	194.274	2.996	0	1	AFAF	
C=C/C=C\c1cc2ccccc2c(=O)o1	13380353	NCJLODXKOVAPFB-CLTKARDFSA-N	198.221	2.992	0	1	AFAF	
Cc1coc(C2=CN3CCC2CC3)c1	13766621	HHDGJFBTFPNSEV-UHFFFAOYSA-N	189.258	2.655	0	1	AFAF	
CCCC=C[C@@H](O)C(C)(C)C	2356347594	JDLUVPHVGCJDIH-SECBINFHSA-N	156.269	2.750	0	1	AFAF	
CC(C)[C@@]12C=C[C@H](C)[C@@H]1C2	100879550	GJYKUZUTZNTBEC-GUBZILKMSA-N	136.238	2.855	0	1	AFAF	
CCC[C@H]1CC[C@]2(CC[C@@H](C)O2)O1	14593099	PUPIVPWLXXWZOG-VWYCJHECSA-N	184.279	2.861	0	1	AFAF	
C1=C[C@@H]2C[C@@H](c3ccccc3)O[C@@H]2O1	39039003	TWNWMXXKBXNKAW-WOPDTQHZSA-N	188.226	2.634	0	1	AFAF	
CCC=CC[C@@H]1CC[C@@H]2OC(=O)C[C@@H]12	2356729052	DCQZMWBXPSZSHE-VWYCJHECSA-N	194.274	2.684	0	1	AFAF	
C=C/C=C/C/C=C/C	2015774	PKHBEGZTQNOZLP-YDFGWWAZSA-N	108.184	2.695	0	1	AFAF	
CC1=C[C@@H]2C[C@H](C1)C2(C)C	85541297	ZJUDTXCEVUJEOX-BDAKNGLRSA-N	136.238	2.999	0	1	AFAF	biogenic,in-vitro
CC1(C)OC(c2ccccc2)=CC1=N	26729150	UTAFRYHTQHIFPM-UHFFFAOYSA-N	187.242	2.856	0	1	AFAF	
CC(C)[C@@H]1N[C@H](C)S[C@@H](C)S1	32166964	NOOYZCFJVKLILW-XLPZGREQSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
c1ccc(Cn2cncc2C2CC2)cc1	13580728	CLOMRRFEJDGMBE-UHFFFAOYSA-N	198.269	2.809	0	1	AFAF	
CC(=O)OC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2	14657470	SIZYSOSOYDBWBA-SRVKXCTJSA-N	194.274	2.542	0	1	AFAF	
C[C@@H]1CCCC[C@@H]2[C@H]1CC[C@@]2(C)O	2356392292	YABNQBATOGEOPS-WRWGMCAJSA-N	182.307	2.974	0	1	AFAF	
CCCC[C@H]1OC(=O)[C@@H]2CCCC=C12	33830259	MJPMPMZXJIZPRE-GHMZBOCLSA-N	194.274	2.829	0	1	AFAF	
CCCCCC[C@@H]1CC(=O)CC1=O	14439077	XVMHOOYMJFUEQW-SECBINFHSA-N	182.263	2.505	0	1	AFAF	endogenous,in-man
CN1CCC/C(=C\c2ccccc2)C1	29338968	NYDDSDLUMCFLRY-JLHYYAGUSA-N	187.286	2.796	0	1	AFAF	
CCCC[C@@H]1OC(=O)C2=C1CCCC2	33829995	DFZMOCJBLJBSMV-NSHDSACASA-N	194.274	2.973	0	1	AFAF	biogenic,in-vitro
CC(C)=CC[C@H]1OCC=C1C	13462985	OBWLQYFNTCZMSR-SNVBAGLBSA-N	152.237	2.688	0	1	AFAF	
CC=CC(C)(C)C	2356398755	BIDIHFPLDRSAMB-UHFFFAOYSA-N	98.189	2.609	0	1	AFAF	
C1C[C@@H]2C[C@H]3CC[C@H]2C[C@H]13	100074193	AEVSQVUUXPSWPL-FIRGSJFUSA-N	136.238	2.833	0	1	AFAF	in-vitro
C1=C(c2cccs2)C2CCN1CC2	17166	BYOZMAAKKNZOCN-UHFFFAOYSA-N	191.299	2.815	0	1	AFAF	
CCCCc1nc(C)c(C)o1	32156158	VAGMYBQNOAXNOV-UHFFFAOYSA-N	153.225	2.634	0	1	AFAF	endogenous,in-man
CC=CCCCCCCC(=O)O	2356726591	YBXSTMNNKQLBCD-UHFFFAOYSA-N	170.252	2.988	0	1	AFAF	
CC(=O)CC[C@@H](C=C[C@H](C)O)C(C)C	2356454450	MMJZHIMAVCJPFS-CMPLNLGQSA-N	198.306	2.565	0	1	AFAF	
C[C@H]1CC[C@]2(CCCC[C@@H](C)O2)O1	85642695	KVPPDUFKHOTABV-VWYCJHECSA-N	184.279	2.861	0	1	AFAF	
Cc1nccc2[nH]c(C3=CCCC3)nc12	586882775	BMLZXLBARSQIHO-UHFFFAOYSA-N	199.257	2.834	0	1	AFAF	
C1CN[C@@H]2C3C[C@@H]4C[C@@H](C3)CC2(C1)C4	169292727	XKNXRIBIHCBDQU-QTGKYELZSA-N	191.318	2.565	0	1	AFAF	
C[C@H](N=O)C1CCCCC1	169690045	QEBDCKKJVWYNGV-ZETCQYMHSA-N	141.214	2.722	0	1	AFAF	
CC=CCC(C)C	2356342933	GHBKCPRDHLITSE-UHFFFAOYSA-N	98.189	2.609	0	1	AFAF	
C[C@H]1S[C@H]2CCCN2[C@@H](C)S1	32167032	OJEOXDLLIADRBL-PRJMDXOYSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
CCCC=Cc1cccc(O)c1CO	2356455016	DBQOSYCAGOGELV-UHFFFAOYSA-N	192.258	2.698	0	1	AFAF	
C[C@@H]1CCCC=CCC=CCC(=O)O1	2356689306	FAMIQKMUIARKKU-LLVKDONJSA-N	194.274	2.995	0	1	AFAF	
Cn1cc2nccc-2c2ccccc21	101941194	QNMJVZJCKXNKJL-UHFFFAOYSA-N	182.226	2.678	0	1	AFAF	
C(=C1CCC1)c1nc2cccnc2[nH]1	587965472	UCWXKQPHCUCEIN-UHFFFAOYSA-N	185.230	2.525	0	1	AFAF	
Cc1ccc(-[n+]2ccc(C)cc2)cc1	26296410	BLLVCYLVAQHWJQ-UHFFFAOYSA-N	184.262	2.580	0	1	AFAF	
CCN[C@]12CC[C@H](C1)[C@@H](C)C2(C)C	27520447	REFDGGMAAKABGS-CKYFFXLPSA-N	181.323	2.811	0	1	AFAF	
CC(C)(C)N1CC2(CCCCC2)C1=O	1613209	GCFCTYSFWNCODX-UHFFFAOYSA-N	195.306	2.578	0	1	AFAF	
CN1CCC23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]13	169292095	YLLZAPJMOSMNFZ-IJLVLRJLSA-N	191.318	2.517	0	1	AFAF	
C[C@H]1CC[C@H](CCCC(N)=O)C1(C)C	202244014	AHUDABBLXXYHKI-UWVGGRQHSA-N	197.322	2.714	0	1	AFAF	
CN(C)[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	25968208	XUDICDUSDBRTAJ-JBLDHEPKSA-N	181.323	2.763	0	1	AFAF	
CC[C@@H]1CC[C@H]2CCC[C@H](C)N12	254135571	QTKAOBFOSUKTSE-HBNTYKKESA-N	167.296	2.802	0	1	AFAF	
CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N	1911577372	FNNNISNQMKUGNI-UAIPSJAGSA-N	187.286	2.827	0	1	AFAF	
CCCCCc1coc(C)n1	32163585	ZXUCSFQOFMHELZ-UHFFFAOYSA-N	153.225	2.716	0	1	AFAF	endogenous,in-man
CC(C)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3	95563320	WVEVSRYFAWXVMQ-IJLVLRJLSA-N	193.334	2.796	0	1	AFAF	
CC/C=C/CCC[C@@H]1CCC(=O)O1	26674446	FSXCSXJXVQQRJC-HMDXOVGESA-N	182.263	2.829	0	1	AFAF	
C/C=C(C)/C=C/C=C(\C)C(=O)OC	238766066	UPGQKHLMOMJYPR-DOKFIKMOSA-N	180.247	2.628	0	1	AFAF	
CC(C)[C@@H]1c2sccc2CCN1C	28246078	QKQIZBXKGOBGFZ-SNVBAGLBSA-N	195.331	2.933	0	1	AFAF	
CC(C)C12C[C@@H]3C[C@@H](CC(N)(C3)C1)C2	5165145	UNZLVAUDWGXALA-MPEURRAXSA-N	193.334	2.940	0	1	AFAF	
Cc1csc([C@@H]2C=CNC=N2)c1C	205575339	VEDOPHWOCPCAEI-VIFPVBQESA-N	192.287	2.551	0	1	AFAF	
CC(C)=CCC=C(C)CCO	2356346925	DTHIOPUFUOMHAY-UHFFFAOYSA-N	154.253	2.671	0	1	AFAF	
C/C=C(\C)c1cc(O)c(C)c(O)c1	238786644	AFYQBJVTCNGMKK-QPJJXVBHSA-N	178.231	2.829	0	1	AFAF	
CC(=O)CC[C@H](C=C[C@H](C)O)C(C)C	2356454451	MMJZHIMAVCJPFS-JQWIXIFHSA-N	198.306	2.565	0	1	AFAF	
CC(C)(C)c1cc2c([nH]1)CCC2	1772613775	STMYABOZKBVVKL-UHFFFAOYSA-N	163.264	2.801	0	1	AFAF	
COc1ccc([C@H]2C=CN=CC2)cc1	26822664	XPHJWWJZBAOGCK-NSHDSACASA-N	187.242	2.767	0	1	AFAF	
CN(C)/C=C1\C=Cc2ccccc21	72103629	APROKXRMPOTDTP-PKNBQFBNSA-N	171.243	2.616	0	1	AFAF	
Fc1cccc(F)c1-c1ncco1	40567261	WVGKDQHEZXAQOP-UHFFFAOYSA-N	181.141	2.620	0	1	AFAF	
CC(C)C12C[C@@H]3C[C@H](CC(N)(C3)C1)C2	100080493	UNZLVAUDWGXALA-ZSVAQUKISA-N	193.334	2.940	0	1	AFAF	
CC(=O)CC[C@@H]1C(=O)CCCC[C@H]1C	2356801597	QRXBHDKMYIRWOR-KOLCDFICSA-N	196.290	2.751	0	1	AFAF	
CC(=O)CC[C@@H](C=C[C@@H](C)O)C(C)C	2356454453	MMJZHIMAVCJPFS-ZYHUDNBSSA-N	198.306	2.565	0	1	AFAF	
CC[C@@H](C)C(=O)SCSC	14593619	AYTNIMHIGAUCEN-ZCFIWIBFSA-N	178.322	2.613	0	1	AFAF	endogenous,in-man
Cc1cccc(C2=NCCCC2)c1	168526485	BUUFQMSIVSLYGH-UHFFFAOYSA-N	173.259	2.968	0	1	AFAF	
CC(C)[C@@H]1O[N@]1[C@H](C)c1ccccc1	1857742328	ANHGNQVTXYRZKT-KGYLQXTDSA-N	191.274	2.977	0	1	AFAF	
CC/C(C)=C1\OC(=O)C2=C1CCC=C2	12153890	JSAGQSYYJRLUSG-FLIBITNWSA-N	190.242	2.874	0	1	AFAF	biogenic,in-vitro
CCSC(=O)c1ccc(OC)cc1	6411451	SXWYEKVBZGARII-UHFFFAOYSA-N	196.271	2.589	0	1	AFAF	
CN1CCC[C@H]1c1ccc(F)c(F)c1	28098862	WAQNZSLJKXJYOG-NSHDSACASA-N	197.228	2.732	0	1	AFAF	
C[C@]12C[C@@H]3CC[C@@]14CC[C@@H]2C[C@@H]4O3	100823446	VGGSAEFRUODTIJ-YBXAARCKSA-N	178.275	2.744	0	1	AFAF	endogenous,in-man
CC[C@@H]1O[C@H](CC(C)C)O[C@@H]1C	2356346702	WVTKMYYAEYEMBL-KXUCPTDWSA-N	172.268	2.573	0	1	AFAF	
Cc1cccc(CCN2CCCC2)c1	29130963	AXQOVIUHTPHFNE-UHFFFAOYSA-N	189.302	2.633	0	1	AFAF	in-vivo
CCC=CCC=CC=CC(=O)O	2356400260	VNIDZLOWFDROIW-UHFFFAOYSA-N	166.220	2.540	0	1	AFAF	
C[C@H]1S[C@H](C)N2CCC[C@H]2S1	100776433	OJEOXDLLIADRBL-GJMOJQLCSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
N[C@H]1C[C@@]23CCCC[C@@]2(CCC3)C1	473082450	HQCTZCXQLGMXBM-CNDDSTCGSA-N	179.307	2.838	0	1	AFAF	
CC[C@@]12O[C@H](C)C[C@@](C)(C[C@@H]1C)O2	15205798	LOGJGKGBKZOEKZ-ZDCRXTMVSA-N	184.279	2.717	0	1	AFAF	
CC1=CCOC(=O)CCC(C)=CCC1	2356679237	LTKMOZLKRXORCG-UHFFFAOYSA-N	194.274	2.996	0	1	AFAF	
Cc1nc2cccc3c2c(c1C)CC3	587214694	WHDSHBYGPUSZID-UHFFFAOYSA-N	183.254	2.950	0	1	AFAF	
Oc1coc(-c2ccccc2)c1	199863775	GDBSUJFKGVVGMN-UHFFFAOYSA-N	160.172	2.652	0	1	AFAF	
C/C1=C\COC(=O)CC/C(C)=C/CC1	31459740	LTKMOZLKRXORCG-HZLOGALDSA-N	194.274	2.996	0	1	AFAF	
CC1(C)[C@@H]2C[C@@H]1CC=C2CCOC=O	100498065	AUZXOWYWPAMYTN-WDEREUQCSA-N	194.274	2.542	0	1	AFAF	
Cc1cc[nH]c2c3ccccc3nc1-2	101000361	KIWWMTMAEZCXDJ-UHFFFAOYSA-N	182.226	2.976	0	1	AFAF	
CCCc1oc(CCC(=O)O)cc1C	222826957	AUQCPMYFTKHSRX-UHFFFAOYSA-N	196.246	2.558	0	1	AFAF	
C[C@@]12CC[C@@H]3C[C@]1(O)CCC[C@]32C	2356363216	KLRWDVSVRCHZNI-WISYIIOYSA-N	180.291	2.728	0	1	AFAF	
CCC=CC[C@@H]1CC[C@H]2OC(=O)C[C@H]12	2356729049	DCQZMWBXPSZSHE-GMTAPVOTSA-N	194.274	2.684	0	1	AFAF	
CC(=O)CCC=Cc1ccc(O)cc1	2356578431	RTFMLNKUESXVNS-UHFFFAOYSA-N	190.242	2.775	0	1	AFAF	
CC(=O)O[C@H]1C[C@]2(C)CC[C@H]1C2(C)C	84758359	KCDFSJZEDNTQMC-SCVCMEIPSA-N	196.290	2.764	0	1	AFAF	in-man
FC1=C2[C@H]([C@H]3CC[C@@H]2C3)C1(F)F	105517170	QLYYIJDGWYWZHG-ZDLURKLDSA-N	174.165	2.905	0	1	AFAF	
CCCCCC=CCC(=O)OC	1857742950	MTDCXFZGUVZRSQ-UHFFFAOYSA-N	170.252	2.686	0	1	AFAF	
C1CN[C@H]2C3C[C@@H]4C[C@@H](C3)CC2(C1)C4	101685575	XKNXRIBIHCBDQU-ZTXIBQBTSA-N	191.318	2.565	0	1	AFAF	
CC(C)[C@H]1CC[C@@](C)(O)CC1	143840284	CMLYGGFIXXLYQT-MGCOHNPYSA-N	156.269	2.584	0	1	AFAF	
C1=C(c2ccccc2)CC[N+](C2CC2)=C1	27194573	FFBORODUZUNPMH-UHFFFAOYSA-N	198.289	2.719	0	1	AFAF	
C[C@H]1CC[C@H]2C[C@H]1OC2(C)C	255987428	MGRKVRJGCZXQGW-XHNCKOQMSA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
CC(C)[C@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3	95563321	WVEVSRYFAWXVMQ-SZQBSXBZSA-N	193.334	2.796	0	1	AFAF	
CC(=O)CC[C@H]1C(=O)CCCC[C@H]1C	2356801598	QRXBHDKMYIRWOR-MWLCHTKSSA-N	196.290	2.751	0	1	AFAF	
CC(=O)O[C@]1(C)CC[C@]2(C(C)C)C[C@H]12	33952421	MYCFGFMJUUNKBN-IJLUTSLNSA-N	196.290	2.764	0	1	AFAF	biogenic,in-vitro
CC(C)=CC=C1C(=O)Nc2ccccc21	2356611995	QZLGVPXIVRIGBA-UHFFFAOYSA-N	199.253	2.988	0	1	AFAF	
CC1(C)C2C[C@@]3(C)CC1(N)C[C@]3(C)C2	103026203	HJQHZSXRIOBYIY-FHQIDYJMSA-N	193.334	2.940	0	1	AFAF	
CC1(C)[C@@H]2CC[C@@H]3[C@H]2[C@]31C	2356667519	WMLCBYLGIDOUMQ-ODXREFDESA-N	136.238	2.689	0	1	AFAF	
CC[C@H]1CCC2(CC[C@@H](CC)O2)O1	13458476	SVWMDNXXRJCGOY-ZACCUICWSA-N	184.279	2.861	0	1	AFAF	
COC(=O)C=C(C)[C@@H]1CC=C(C)CC1	2356739321	RJUBZEUOCWZQDA-LLVKDONJSA-N	194.274	2.852	0	1	AFAF	
C/C=C1/C[C@@H]2C=C[C@@H]1C2	100048608	OJOWICOBYCXEKR-VAPSCNPUSA-N	120.195	2.529	0	1	AFAF	
N[C@@H](N=O)c1ccc(C2CCC2)cc1	957756711	JSTRMOGLHZHWPG-NSHDSACASA-N	190.246	2.678	0	1	AFAF	
CC=CC=C1C=C(CCC)C(=O)O1	2356695306	BIYLHDYSCBLLJI-UHFFFAOYSA-N	178.231	2.730	0	1	AFAF	
CCC1=C2C=C[C](C)N2C=C(C)N1C	2356855586	RMMALXKMRTXTAC-UHFFFAOYSA-N	189.282	2.838	0	1	AFAF	
CC[C@@H]1O[C@H]([C@@H](C)CC)O[C@@H]1C	2356611523	ZMRVRZCZVOKDTI-QCLAVDOMSA-N	172.268	2.573	0	1	AFAF	
CC1=CC(=O)OC(=C(C)C)CC1	13463006	ZWXWVUKJWCNMRG-UHFFFAOYSA-N	166.220	2.564	0	1	AFAF	biogenic,in-vitro
CN1CCC[C@@H]1c1ccc(F)c(F)c1	28098856	WAQNZSLJKXJYOG-LLVKDONJSA-N	197.228	2.732	0	1	AFAF	
C/C=C\CC/C=C/CCC(=O)O	167292252	XDQQQSFYCSYSCP-BRXUXDTNSA-N	168.236	2.764	0	1	AFAF	
CC1(C)CCC2(CCC(C)(C)O2)O1	14764740	NJYRFKSWBDHCQL-UHFFFAOYSA-N	184.279	2.861	0	1	AFAF	
CC(=O)CCC(=O)[C@H]1CC[C@H](C)CC1	253639446	YMEWMMRUWBPMFH-HOMQSWHASA-N	196.290	2.751	0	1	AFAF	
C[C@@H](N)[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	108363990	SYHVXOTXZPIFPO-BFLSOPEQSA-N	181.323	2.796	0	1	AFAF	
C[C@@]12CC[C@H]3[C@@H](CCC[C@]31C)[C@@H]2O	2356380310	AFOQGMFLZSZIBS-IIRVCBMXSA-N	180.291	2.584	0	1	AFAF	
C=C=CCN(C)[C@H]1CCc2ccccc21	25988588	ZHWGWAHXVACGGL-AWEZNQCLSA-N	199.297	2.947	0	1	AFAF	
CCCC=C1OC(=O)C2=CCCC[C@@H]12	2356331722	OFKAWRNOBJDJFC-SECBINFHSA-N	192.258	2.954	0	1	AFAF	
CC[C@H]1CC[C@@H](c2cccnc2)O1	36455989	XFIDGUOGLGHFOD-QWRGUYRKSA-N	177.247	2.712	0	1	AFAF	
Cc1nccc2c3ccccc3n(O)c12	238754774	BTWMZZKELDKPQU-UHFFFAOYSA-N	198.225	2.735	0	1	AFAF	
c1cc2cnccc3c[nH]c(c1)c23	64624569	DXGYZOISMWKYNC-UHFFFAOYSA-N	168.199	2.716	0	1	AFAF	in-vitro
CCc1cccc2c(N=O)c(O)[nH]c12	101462223	GKGOMCKKSTWWHG-UHFFFAOYSA-N	190.202	2.834	0	1	AFAF	
CCCCCc1cc(C)oc(=O)c1	27094084	CHJDELRTRXZRAI-UHFFFAOYSA-N	180.247	2.681	0	1	AFAF	
C1=CC2=Nc3ccccc3[C@@H]2C=C1	100075473	CYBHWCLUGRHMCK-VIFPVBQESA-N	167.211	2.982	0	1	AFAF	in-vitro
CC[C@H](C)c1nc2cccc(O)c2[nH]1	587955057	FKVCSOHXWCGYAI-ZETCQYMHSA-N	190.246	2.782	0	1	AFAF	
CCC=CCCCCCC(=O)O	2356552494	RJWWDKCADVZWPF-UHFFFAOYSA-N	170.252	2.988	0	1	AFAF	
Cc1cccc2cc(O)nc(C)c12	8584589	QPDNKWXGVLKHIV-UHFFFAOYSA-N	173.215	2.557	0	3	AFAF	
C1=CCN(c2ccc3ncccc3c2)C1	299871242	YDVCUUSTEKXPKI-UHFFFAOYSA-N	196.253	2.611	0	1	AFAF	
CC=CC=CC=C[C@@H]1CCCCN1	2356787538	BLWNRYQAHTULMS-GFCCVEGCSA-N	177.291	2.817	0	1	AFAF	
C[C@@H]1C=CC=CC=CC1	138162549	WJMMNEZYPXXEBJ-SECBINFHSA-N	120.195	2.695	0	1	AFAF	
CC[C@@H](C)C=C(C)C=CC=CC(N)=O	2356721084	SVYJJKONBNGLHF-SNVBAGLBSA-N	193.290	2.577	0	1	AFAF	
CC(C)=CCC[C@]1(C)[C@H]2COC(=O)[C@@H]21	102983845	GUCZDYSAJOJBCK-HOSYDEDBSA-N	194.274	2.542	0	1	AFAF	
CC1=Cc2ccccc2C2=NCCCN12	13555231	HGGVBXRKCZPWKA-UHFFFAOYSA-N	198.269	2.513	0	1	AFAF	
CC1=CC[C@]23[C@@H]1C[C@@H]2C3(C)C	2356692188	MVNCAPSFBDBCGF-KKZNHRDASA-N	148.249	2.999	0	1	AFAF	
CCCCC[C@@H]1OC(=O)C(C)=C1C	15120894	LRKURLXWGJNWOJ-JTQLQIEISA-N	182.263	2.829	0	1	AFAF	
C[C@H]1CC[C@@H]2C[C@@H]1OC2(C)C	100781742	MGRKVRJGCZXQGW-YIZRAAEISA-N	154.253	2.600	0	1	AFAF	endogenous,in-man
CC[C@@H]1CCC[C@@]2(CCCCO2)O1	15204945	XEIORBGGNNMWTB-GHMZBOCLSA-N	184.279	2.862	0	1	AFAF	
N/C(=C\c1ccccc1)c1ccncc1	103123484	ORJRBAOWGJGOLS-RAXLEYEMSA-N	196.253	2.538	0	1	AFAF	
CCC=CC[C@H]1CCCC1=O	2356285922	ZIJOSCABGITYIL-VIFPVBQESA-N	152.237	2.712	0	1	AFAF	
C=CC=Cc1cc2ccccc2c(=O)o1	2356542186	NCJLODXKOVAPFB-UHFFFAOYSA-N	198.221	2.992	0	1	AFAF	
CN1C=Cc2c([nH]c3ccccc23)C1	5140790	GCDICSPCWXPACY-UHFFFAOYSA-N	184.242	2.584	0	1	AFAF	
CCC[C@H](C)C=CC[C@@H](C)CO	2356705543	SGCOXHKRESYAAY-WDEREUQCSA-N	170.296	2.997	0	1	AFAF	
C[C@@H]1CCCCCCCC(=O)O1	14447564	SAMJSVOFANTIOD-SECBINFHSA-N	170.252	2.662	0	1	AFAF	
COc1cccc(-c2ccn(C)c2)c1	29130960	GNCADXZFVLOIEH-UHFFFAOYSA-N	187.242	2.701	0	1	AFAF	
C=C/C=C/c1ccc(OC)c(OC)c1	13380190	JFHQUUYHTBVHHK-AATRIKPKSA-N	190.242	2.903	0	1	AFAF	
CC1=C[C@H]2C(=O)C[C@@H]1C[C@H]2C(C)C	100780393	JGWYWWRNBCMLOE-GARJFASQSA-N	178.275	2.814	0	1	AFAF	endogenous,in-man
CC[C@@H]1CC[C@H](c2cccnc2)O1	36455986	XFIDGUOGLGHFOD-GHMZBOCLSA-N	177.247	2.712	0	1	AFAF	
Cc1cc2c3c(cccc3n1)CC2	587214802	ZDCHFGKHKWEPCQ-UHFFFAOYSA-N	169.227	2.642	0	1	AFAF	
CCCCc1nc(CC)oc1C	95619763	FQGHKCJAKLWLKG-UHFFFAOYSA-N	167.252	2.888	0	1	AFAF	endogenous,in-man
CCCCC=CC1=C[C@H](C)OC1=O	2356545250	OVEBWDPQALSVNI-VIFPVBQESA-N	180.247	2.605	0	1	AFAF	
C[C@@]1(O)CC[C@]2(C)[C@H]3CCC[C@H]3[C@H]12	6482754	FQXBWZZZRBCNIJ-YBXAARCKSA-N	180.291	2.584	0	1	AFAF	
CCN[C@]12CC[C@H](C1)C(C)(C)[C@@H]2C	13907409	PRVCHTDWLLFMFL-HOSYDEDBSA-N	181.323	2.811	0	1	AFAF	
Cc1cnc2cccc3c2c1CC3	587214672	WDFJOOXDZKVKQY-UHFFFAOYSA-N	169.227	2.642	0	1	AFAF	
CC/C=C/C=C/C=C\CC(=O)OC	238761506	JMDVHIAPNBFHIR-GBXKULHUSA-N	180.247	2.628	0	1	AFAF	
CC1(C)[C@H]2C[C@H]3[C@@H](C2)[C@]31C	685935636	RRBYUSWBLVXTQN-XYYXLIQBSA-N	136.238	2.689	0	1	AFAF	biogenic,in-vitro
c1ccc([C@@H]2CCc3[nH]ncc3C2)cc1	63539540	IKYYBGDSXDEYBE-LLVKDONJSA-N	198.269	2.682	0	1	AFAF	
CCCCC1CCC1	59587059	RFLJRIWHBUSIOM-UHFFFAOYSA-N	112.216	2.977	0	1	AFAF	biogenic,in-vitro
CC[C@]1(O)C(C)(C)[C@@H]2CC[C@]1(C)C2	100069771	KIPCKEJKGCXRGA-JLLWLGSASA-N	182.307	2.974	0	1	AFAF	in-man
C[C@@]12CC[C@H]3C[C@@]14CC[C@H]2C[C@H]4O3	2356522817	UXVWNISBNAZSAJ-HHHUOAJASA-N	178.275	2.744	0	1	AFAF	
COc1cc2c(cn1)Cc1ccccc1-2	40861375	UIHSQLQHEBOLDO-UHFFFAOYSA-N	197.237	2.661	0	1	AFAF	
NCC12CCC3C[C@@H](C[C@H](C3)C1)C2	100482577	XUMLMNNWIQWFRF-YECOWLKZSA-N	179.307	2.552	0	1	AFAF	
CC1(C)C=C[C@]2(CCC(C)(C)O2)O1	14764738	AKLWIMZXBONTDH-NSHDSACASA-N	182.263	2.637	0	1	AFAF	endogenous,in-man
CCC/C=C/C/C=C/C=C/CNO	103259237	ILQSUHFMUPOUOZ-FAMOWBKMSA-N	181.279	2.824	0	1	AFAF	
c1ccc(C2=NN2c2ccccc2)cc1	5542341	FXMVZKYGAVJYHU-UHFFFAOYSA-N	194.237	2.868	0	1	AFAF	
C[C@@H]1S[C@H](C)N2CCC[C@H]2S1	100776435	OJEOXDLLIADRBL-BWZBUEFSSA-N	189.349	2.580	0	1	AFAF	endogenous,in-man
Cc1cncc2nc(C3CCC3)[nH]c12	586883451	CTZHILXPNMMCDA-UHFFFAOYSA-N	187.246	2.534	0	1	AFAF	
CCC[C@@H]1CC[C@@]2(CC[C@@H](C)O2)O1	14593096	PUPIVPWLXXWZOG-GMTAPVOTSA-N	184.279	2.861	0	1	AFAF	
C[C@H]1CCCC2(CCC[C@H](C)O2)O1	15119715	AHOKGTBIWXGZNE-QRHSGQBVSA-N	184.279	2.861	0	1	AFAF	
CCCC=CCOC(=O)[C@H](C)CC	2356285850	SXJKRFLZGRFPBD-SNVBAGLBSA-N	184.279	2.932	0	1	AFAF	
C[C@@]12CC[C@H]3C[C@@]14CC[C@H]2C[C@@H]4O3	2356522820	UXVWNISBNAZSAJ-UHFZAUJKSA-N	178.275	2.744	0	1	AFAF	
C[C@@H]1O[C@@H]2CCCCC(=O)[C@]2(C)[C@H]1C	6481779	GMOOOMGCLWQSKR-XPXLGCRWSA-N	196.290	2.559	0	1	AFAF	
CC(F)(F)C(F)=CBr	2356857576	SKIVFHKBQMGEAQ-UHFFFAOYSA-N	188.974	2.847	0	1	AFAF	
CN(C)[C@]1(C)[C@H]2CC[C@H](C2)C1(C)C	5497007	QEYHZXNEIGHKAV-JFGNBEQYSA-N	181.323	2.763	0	1	AFAF	in-man
[CH]=CCc1c[nH]c2ccc(F)cc12	473136640	TXBDLGRSQRECLO-UHFFFAOYSA-N	174.198	2.839	0	1	AFAF	
N[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2	6096042	UBSHVQWBMLZXOR-OSMZGAPFSA-N	199.297	2.827	0	1	AFAF	
CN1CC[C@H]2C(=Cc3ccccc32)C1	27527054	PHXFIZAOICPERQ-ZDUSSCGKSA-N	185.270	2.503	0	1	AFAF	
CC1(C)[C@@H]2CC[C@@H]3[C@H]2[C@@]31C	2356667513	WMLCBYLGIDOUMQ-BDNRQGISSA-N	136.238	2.689	0	1	AFAF	
CC=CSCCC	2356676365	RKVNNVDQIVWRNA-UHFFFAOYSA-N	116.229	2.663	0	1	AFAF	
CC1(C)O[C@]2(C)C=C[C@H]1CC2	15169332	LOOYOTLEOHYYOV-WCBMZHEXSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
CC(C)CC1=CC(=N)C(C)(C)O1	26727438	CEUNHOVRXMMLGV-UHFFFAOYSA-N	167.252	2.745	0	1	AFAF	
O=NN1[C@H]2CC[C@@H]1c1ccccc12	71296350	DTOLTUCMIBJHNI-AOOOYVTPSA-N	174.203	2.560	0	1	AFAF	
c1ccc2c(c1)[C@H]1CN[C@H]2[C@@H]2CCC[C@H]12	169315507	YIKPAKNTXYRAIG-IGHBBLSQSA-N	199.297	2.844	0	1	AFAF	
C[C@H]1Cc2nc3cccc4c3c(c21)CC4	587214451	AIPIOSQKSAQCPX-QMMMGPOBSA-N	195.265	2.993	0	1	AFAF	
CC1=CC[C@@H]2C[C@H]1OC2(C)C	1599676	SKBXVAOMEVOTGJ-RKDXNWHRSA-N	152.237	2.520	0	1	AFAF	endogenous,in-man
CCC=CC=CC=CCC(=O)OC	2356516034	JMDVHIAPNBFHIR-UHFFFAOYSA-N	180.247	2.628	0	1	AFAF	
C[C@H]1CCCCCCC(=O)O[C@@H]1C	2356519274	UNTWVLJHMQEBGY-VHSXEESVSA-N	184.279	2.908	0	1	AFAF	
CC1=C(c2ccccc2)CCN(C)C1	26740428	IWDDXAVDKOTQST-UHFFFAOYSA-N	187.286	2.796	0	1	AFAF	
Cc1cccc([C@@H]2CC=CC(=O)O2)c1	72123433	OSMQIWAXDZECBO-NSHDSACASA-N	188.226	2.539	0	1	AFAF	
CCc1cc2c3c(cccc3n1)CC2	587213016	FRDLZXDLAWBDEK-UHFFFAOYSA-N	183.254	2.896	0	1	AFAF	
C=C/C=C\C/C=C/C	96328168	PKHBEGZTQNOZLP-GUBXDBFYSA-N	108.184	2.695	0	1	AFAF	
CCCC=C1OC(=O)C2=CCCC[C@H]12	2356331723	OFKAWRNOBJDJFC-VIFPVBQESA-N	192.258	2.954	0	1	AFAF	
CC1=C[C@H](C(C)(C)O)CCC1	14588925	WXGGKAIQYISKCW-SECBINFHSA-N	154.253	2.504	0	1	AFAF	endogenous,in-man
CCCCC=C1OC(=O)[C@H](C)[C@@H]1C	2356321925	GKHOOSNEXYJMQR-DTWKUNHWSA-N	182.263	2.890	0	1	AFAF	
CCC=CC[C@H]1[C@H]2CC[C@H]1OC(=O)C2	2356637043	FGQKBLLAYNAHJG-GARJFASQSA-N	194.274	2.684	0	1	AFAF	
CC/C=C/CCC[C@H]1CCC(=O)O1	26674449	FSXCSXJXVQQRJC-FSIBCCDJSA-N	182.263	2.829	0	1	AFAF	
CC[C@@]12O[C@@H](C)C[C@@](C)(C[C@H]1C)O2	85756723	LOGJGKGBKZOEKZ-YTWAJWBKSA-N	184.279	2.717	0	1	AFAF	
CC(C)=C1CCC(CO)CC1	14588981	MBYRPVJKSJEKLH-UHFFFAOYSA-N	154.253	2.505	0	1	AFAF	
CC(C)=CCC[C@@]1(C)[C@H]2C(=O)OC[C@H]21	5541792	GUCZDYSAJOJBCK-CKYFFXLPSA-N	194.274	2.542	0	1	AFAF	
CC(C)OC(=O)c1ccc(N=O)cc1	238747836	PKYQPYJQPBIARQ-UHFFFAOYSA-N	193.202	2.650	0	1	AFAF	
O=NCc1cc2c3c(cccc3n1)CC2	587213961	UDEIWEUCKUODIZ-UHFFFAOYSA-N	198.225	2.600	0	1	AFAF	
CCCCc1nc(C)c(C)nc1C	32173895	LHDGCKPZCAXIBB-UHFFFAOYSA-N	178.279	2.744	0	1	AFAF	
CCCC[C@H](C)C=C(C)C(=O)O	2356400123	QLGVEVWRAQDYRR-QMMMGPOBSA-N	170.252	2.844	0	1	AFAF	
CC=C(C)c1cc(O)c(C)c(O)c1	2356769271	AFYQBJVTCNGMKK-UHFFFAOYSA-N	178.231	2.829	0	1	AFAF	
Cc1cc(C)c2c(c1)SCC2=O	84403422	RPXZCHRNIQULPE-UHFFFAOYSA-N	178.256	2.592	0	1	AFAF	
CC[C@H](C)C=C(C)C=CC=CC(N)=O	2356721083	SVYJJKONBNGLHF-JTQLQIEISA-N	193.290	2.577	0	1	AFAF	
CCC[C@H]1OC(=O)c2ccccc21	28957492	TUIQQXQMQKATFQ-SNVBAGLBSA-N	176.215	2.698	0	1	AFAF	
CCCCC[C@H]1CCO[C@H](C)O1	38251274	NZTUUEJEMACERX-UWVGGRQHSA-N	172.268	2.718	0	1	AFAF	endogenous,in-man
CC(C)=C[C@H](O)c1cc(C)ccc1O	2356509452	PJQMNWLCAROUEN-LBPRGKRZSA-N	192.258	2.700	0	1	AFAF	
CC[C@@H](C)c1nc2cccc(O)c2[nH]1	587955052	FKVCSOHXWCGYAI-SSDOTTSWSA-N	190.246	2.782	0	1	AFAF	
N[C@@H](N=O)c1ccc2ccccc2c1	957756575	APQUMFCMTSBQQI-NSHDSACASA-N	186.214	2.564	0	1	AFAF	
CC(C)[C@H]1CC[C@@]2(C)C[C@H]1O2	2356285839	SCBPMTMIWOKDGL-BBBLOLIVSA-N	154.253	2.600	0	1	AFAF	
CC[C@@H]1CC[C@]2(CCC[C@H](C)O2)O1	169633685	QPZCAIDDTOIXQQ-AXFHLTTASA-N	184.279	2.861	0	1	AFAF	
CC(=O)O[C@@H]1C[C@]2(C(C)C)C[C@H]2[C@H]1C	2356601313	RYMWIDNPMDLHRP-KLHWPWHYSA-N	196.290	2.620	0	1	AFAF	
N[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2	102234525	UBSHVQWBMLZXOR-QKCSRTOESA-N	199.297	2.827	0	1	AFAF	
CC=CC=C1C=C(C=CC)C(=O)O1	2356535316	UTMKJYVBEKRSSY-UHFFFAOYSA-N	176.215	2.506	0	1	AFAF	
C1=CC2=Nc3ccccc3[C@H]2C=C1	1866749	CYBHWCLUGRHMCK-SECBINFHSA-N	167.211	2.982	0	1	AFAF	in-vitro
CCC[C@@H](C)C=CC[C@H](C)CO	2356705541	SGCOXHKRESYAAY-MNOVXSKESA-N	170.296	2.997	0	1	AFAF	
CCCCCc1cccc(O)c1CO	14502617	BVZSJLRAINTEAD-UHFFFAOYSA-N	194.274	2.617	0	1	AFAF	
C1=C[C@@H]2C[C@@H](C3CCCCC3)O[C@@H]2O1	36466897	GAEVKAFGESOSHS-WOPDTQHZSA-N	194.274	2.842	0	1	AFAF	
Cc1cc[n+](C2CCCCC2)cc1	72141866	WQJRXSXNXOSPET-UHFFFAOYSA-N	176.283	2.788	0	1	AFAF	
Nc1nc2ccccc2c2ccoc12	96914608	VCHNVZXKGBOMKA-UHFFFAOYSA-N	184.198	2.563	0	1	AFAF	
CCCCC[C@H]1CCOC(=O)C1	40916547	KZHAIQMVAKFEJT-VIFPVBQESA-N	170.252	2.520	0	1	AFAF	
CC(=O)CC[C@H]1C(=O)CCCC[C@@H]1C	2356801596	QRXBHDKMYIRWOR-GXSJLCMTSA-N	196.290	2.751	0	1	AFAF	
CCC=CCC[C@H]1CCCC(=O)O1	2356398037	UJHDFCVFLRPEJQ-JTQLQIEISA-N	182.263	2.829	0	1	AFAF	
CCCC[C@H]1OC(=O)[C@H]2CCCC[C@@H]21	13380488	TZRMFZSOOVBPPN-GARJFASQSA-N	196.290	2.908	0	1	AFAF	in-man
C[C@H]1CCC/C=C\C/C=C\CC(=O)O1	14593908	FAMIQKMUIARKKU-OYDOFGSHSA-N	194.274	2.995	0	1	AFAF	
CCCC/C=C1/OC(=O)[C@@H](C)[C@@H]1C	33992255	GKHOOSNEXYJMQR-FANYHQJGSA-N	182.263	2.890	0	1	AFAF	endogenous,in-man
CC/C=C\C[C@@H]1[C@H]2CC[C@@H]1OC(=O)C2	34304860	FGQKBLLAYNAHJG-RVFSKFDGSA-N	194.274	2.684	0	1	AFAF	
CC1=C(O)C[C@H]2[C@@H](C1)C2(C)C	207350952	YYWGCEPNAHJPOO-SFYZADRCSA-N	152.237	2.884	0	1	AFAF	
CC=CCCC=CCCC(=O)OC	2356479000	ZYNYTTXGMNCKDP-UHFFFAOYSA-N	182.263	2.852	0	1	AFAF	
CC1=C2C=CCC[C@](C)(O)[C@H]2CC1	231222593	RZOQSQQQVAELHL-RYUDHWBXSA-N	178.275	2.814	0	1	AFAF	
C[C@@]12CCC[C@@H]3[C@@H]1CC[C@@]2(C)[C@@H]3O	2356380311	AFOQGMFLZSZIBS-ROHXPCBUSA-N	180.291	2.584	0	1	AFAF	
CCC=CCCCCCCO	2356670305	JPYLHKPRBLLDDJ-UHFFFAOYSA-N	156.269	2.895	0	1	AFAF	
CCC[C@H]1CC[C@]2(CC[C@H](C)O2)O1	86052044	PUPIVPWLXXWZOG-DCAQKATOSA-N	184.279	2.861	0	1	AFAF	
CC[C@@]1(O)C(C)(C)[C@@H]2CC[C@]1(C)C2	100069773	KIPCKEJKGCXRGA-YUSALJHKSA-N	182.307	2.974	0	1	AFAF	in-man
CC=C(C)C(=O)OCC[C@@H](C)CC	2356402901	UKYIGGARIIFOAB-VIFPVBQESA-N	184.279	2.932	0	1	AFAF	
CCC=CCC=CC[C@@H]1CCC(=O)O1	2356492199	YNHBLISDDXOUDQ-LLVKDONJSA-N	194.274	2.995	0	1	AFAF	
CC=CC=C(C)C	2356672575	PRTJSZPCEHPORP-UHFFFAOYSA-N	96.173	2.529	0	1	AFAF	
CC(C)=CCSC(=O)C(C)C	14590678	GZNOAIURTRJISH-UHFFFAOYSA-N	172.293	2.868	0	1	AFAF	endogenous,in-man
C=C/C=C\C=C/CC	137653082	HOXGZVUCAYFWGR-SFECMWDFSA-N	108.184	2.695	0	1	AFAF	
CCCC/C=C1/OC(=O)[C@H](C)[C@@H]1C	33992257	GKHOOSNEXYJMQR-UUFMJPOISA-N	182.263	2.890	0	1	AFAF	endogenous,in-man
CCCCN(CCCC)C(O)=S	34142330	FFCKSXBQQVKELL-UHFFFAOYSA-N	189.324	2.732	0	1	AFAF	
CC(=O)O[C@]1(C)C=C[C@H](C(C)C)CC1	2356451612	LPDOWSQWTWVDLO-NWDGAFQWSA-N	196.290	2.930	0	1	AFAF	
CC(C)[C@]12C=C(O)[C@@H](C)[C@H]1C2	2356588569	AEUBWVMDEDPHBC-XKSSXDPKSA-N	152.237	2.740	0	1	AFAF	
C[C@@H]1CCCC[C@@H]2[C@@H]1CC[C@]2(C)O	2356392290	YABNQBATOGEOPS-KKOKHZNYSA-N	182.307	2.974	0	1	AFAF	
CC1=CC[C@H]2[C@H](C)C(=O)C[C@@]12C	238747989	YZFQMOQVNWBTMZ-QXEWZRGKSA-N	164.248	2.568	0	1	AFAF	
Cc1csc(-c2ccncn2)c1C	653869261	PGQFKAQACWOHJS-UHFFFAOYSA-N	190.271	2.822	0	1	AFAF	
CC(C)[C@@H]1CC[C@@]2(C)C[C@H]1O2	2356285838	SCBPMTMIWOKDGL-AEJSXWLSSA-N	154.253	2.600	0	1	AFAF	
CC1(C)[C@@H]2CC[C@@H]3[C@@H]2[C@]31C	2356667516	WMLCBYLGIDOUMQ-DQUBFYRCSA-N	136.238	2.689	0	1	AFAF	
CC(=O)O[C@H]1[C@@H]2CC=C(C)[C@H]1C2(C)C	5767305	UASZOTVHPVEMQR-AXFHLTTASA-N	194.274	2.540	0	1	AFAF	
C[C@]12C[C@@H]3CC[C@]14CC[C@H]2C[C@@H]4O3	238778094	VGGSAEFRUODTIJ-NGDQXYMTSA-N	178.275	2.744	0	1	AFAF	
CCC=CCC=CCCOC(C)=O	2356427496	CMNKZQXSZSHGNF-UHFFFAOYSA-N	182.263	2.852	0	1	AFAF	
C[C@]12C[C@H]3CC[C@@]14CC[C@@H]2C[C@@H]4O3	100823449	VGGSAEFRUODTIJ-RMPHRYRLSA-N	178.275	2.744	0	1	AFAF	endogenous,in-man
C[C@@H]1CC[C@](C)(O)[C@@H]2CCCC[C@H]12	2356789529	DKBWTAKMZRJJAN-KKOKHZNYSA-N	182.307	2.974	0	1	AFAF	
CC(=O)O[C@@H]1C[C@]2(C(C)C)C[C@@H]2[C@H]1C	2356601311	RYMWIDNPMDLHRP-HKWIRBFKSA-N	196.290	2.620	0	1	AFAF	
CC1(C)C2C[C@@]3(C)CC1(N)C[C@@]3(C)C2	95559850	HJQHZSXRIOBYIY-QGVZIFMBSA-N	193.334	2.940	0	1	AFAF	
CC1(C)C2C[C@@H]3C[C@H](C2)CC1(N)C3	95559886	KQVMJTUONQGSFE-GJYTXDDASA-N	179.307	2.550	0	1	AFAF	
CCCCc1cc2ccnc(N)c2o1	96283069	BBMJIIIUNYCEJB-UHFFFAOYSA-N	190.246	2.753	0	1	AFAF	
CC1=CC[C@@]23[C@@H](C[C@H]12)C3(C)C	2356692191	MVNCAPSFBDBCGF-YWVKMMECSA-N	148.249	2.999	0	1	AFAF	
c1ccc([C@@H]2CC[C@H]3CCCN23)cc1	26726787	SOTQCHVACHXUKT-OLZOCXBDSA-N	187.286	2.986	0	1	AFAF	
C[C@H]1CCC[C@@]2(CCC[C@@H](C)O2)O1	169633684	AHOKGTBIWXGZNE-OUAUKWLOSA-N	184.279	2.861	0	1	AFAF	
C[C@]12CCC=C[C@@]13C=CC[C@H]32	238765484	BCNLXPBBYZXGPI-AXFHLTTASA-N	146.233	2.919	0	1	AFAF	
CC(C)[C@H]1N[C@H](C)S[C@@H](C)S1	32166966	NOOYZCFJVKLILW-RNJXMRFFSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
CCCC/C=C\C=C\CC(=O)O	33822089	NIXJSSSDLHOVCL-IGTJQSIKSA-N	168.236	2.764	0	1	AFAF	
C1=Cc2nc3cccc4c3c(c2C1)CC4	587215888	WHVYVZSDMTZCRA-UHFFFAOYSA-N	193.249	2.903	0	1	AFAF	
CC1(C)C2C[C@]3(C)CC1(N)C[C@@]3(C)C2	103026205	HJQHZSXRIOBYIY-CDOIKYBLSA-N	193.334	2.940	0	1	AFAF	
CCC=CCC=CC=CC(=O)OC	2356307190	OPYOKGLYAPVVRH-UHFFFAOYSA-N	180.247	2.628	0	1	AFAF	
C=CC=CC(=CC)[C@@H]1CCCN1C	2356704605	ADUKVOQDKXDWRD-LBPRGKRZSA-N	177.291	2.769	0	1	AFAF	
Cn1ncc2c1-c1ccccc1CCC2	13537818	NWLVBFBIXPQCES-UHFFFAOYSA-N	198.269	2.576	0	1	AFAF	
CCN[C@]12CC[C@@H](C1)[C@@H](C)C2(C)C	169323718	REFDGGMAAKABGS-JFGNBEQYSA-N	181.323	2.811	0	1	AFAF	
CC1=C[C@@H]2[C@@H](CC1)[C@]2(C)CCCO	2356326578	XLROWUDPZIGXMO-UTUOFQBUSA-N	180.291	2.751	0	1	AFAF	
CCC=CCC[C@@H]1CCCC(=O)O1	2356398038	UJHDFCVFLRPEJQ-SNVBAGLBSA-N	182.263	2.829	0	1	AFAF	
CC(C)C1S[C@@H](C)N[C@@H](C)S1	32166980	ZNOHVVXGIQIPAU-DHBOJHSNSA-N	191.365	2.730	0	1	AFAF	endogenous,in-man
C[C@@H]1CCC/C=C/C/C=C/CC(=O)O1	166681536	FAMIQKMUIARKKU-OVNNJKAZSA-N	194.274	2.995	0	1	AFAF	
C[C@@H]1CCC/C=C/C/C=C\CC(=O)O1	59509249	FAMIQKMUIARKKU-BAAWUQHCSA-N	194.274	2.995	0	1	AFAF	
CC(C)CCc1ccoc1	39281357	XSWUIEAVTZIDMN-UHFFFAOYSA-N	138.210	2.868	0	1	AFAF	
CC[C@H](C)C=C(C)C=CC(=O)O	2356421953	ZTBFQZGCFALGOE-QMMMGPOBSA-N	168.236	2.620	0	1	AFAF	
CCC(=O)c1coc2ccc(O)cc12	480011	IVLRRXKLVMUFAK-UHFFFAOYSA-N	190.198	2.731	0	3	AFAF	
C1CC[C@@H]2CC[C@@H](C1)P2	100049868	RTWRUXIOIPQRRE-HTQZYQBOSA-N	142.182	2.770	0	1	AFAF	
NCC12CCC3C[C@H](C[C@@H](C3)C1)C2	100482580	XUMLMNNWIQWFRF-BFUDSRACSA-N	179.307	2.552	0	1	AFAF	
C[C@H](/C=C/c1ccccc1)N=O	169722621	SJUSRBGFZFGZCT-FCZSHJHJSA-N	161.204	2.855	0	1	AFAF	
CCN[C@]12CC[C@@H](C1)C(C)(C)[C@@H]2C	100920941	PRVCHTDWLLFMFL-JBLDHEPKSA-N	181.323	2.811	0	1	AFAF	
C[C@@H]1CCC[C@@]2(CCCCCO2)O1	14591115	WLQFFPNTGKKCAI-GHMZBOCLSA-N	184.279	2.862	0	1	AFAF	
CC1=CC[C@@H]2[C@@H](C)C(=O)C[C@@]12C	2356635420	YZFQMOQVNWBTMZ-KKZNHRDASA-N	164.248	2.568	0	1	AFAF	
CC(C)(C)c1ccc([C@@H](N)N=O)cc1	957756588	BTBZALLTRZLSOM-JTQLQIEISA-N	192.262	2.708	0	1	AFAF	
C[C@H]1[C@@H](O)C=C2C(C)(C)CC=C[C@]21C	14724750	MHUYBIUXLMLCJM-KWBADKCTSA-N	192.302	2.916	0	1	AFAF	endogenous,in-man
CC1(C)C[C@H]2C[C@@H]1C(C)(C)C2=O	85614823	SGMAIFOCTCLBCB-SFYZADRCSA-N	166.264	2.648	0	1	AFAF	in-vitro
C[C@@H]1CCC[C@@H]2CCC[C@H](O)[C@]12C	2356340948	CCVSBVCHUQDBJP-WISYIIOYSA-N	182.307	2.974	0	1	AFAF	
CC[C@H]1CCC[C@@]2(CCCCO2)O1	15204946	XEIORBGGNNMWTB-WDEREUQCSA-N	184.279	2.862	0	1	AFAF	
CCCCCC[C@H]1CCOC(=O)C1	40916850	BYKQJPZPJWFORP-JTQLQIEISA-N	184.279	2.910	0	1	AFAF	
CC1=C(O)C[C@@H](CCC(C)C)OC1=O	2356652661	LOUBODOSUOBYTK-SECBINFHSA-N	198.262	2.570	0	1	AFAF	
c1ccc2c(c1)[C@@H]1CCCN[C@@H]2C1	100385591	ABOUYZHRMJRMRX-BXKDBHETSA-N	173.259	2.598	0	1	AFAF	
O=C1CCc2cc3ccccc3cc2O1	13560938	WQCXXQXGKFLMLP-UHFFFAOYSA-N	198.221	2.691	0	1	AFAF	
CC[C@H](C)C(=O)SCSC	14593620	AYTNIMHIGAUCEN-LURJTMIESA-N	178.322	2.613	0	1	AFAF	endogenous,in-man
CC(C)=CCC[C@]1(C)[C@@H]2COC(=O)[C@H]21	254075912	GUCZDYSAJOJBCK-JFGNBEQYSA-N	194.274	2.542	0	1	AFAF	
C[C@H]1CCCC[C@@H](C)CCC(=O)O1	238784407	QJFNGLBFJGLGOC-ZJUUUORDSA-N	184.279	2.908	0	1	AFAF	
C[C@@H]1N[C@H]1C12CC3CC(CC(C3)C1)C2	1857765136	FMMIPEMDDILZKV-LTAPRMEXSA-N	191.318	2.563	0	1	AFAF	
Cc1ccc2c(c1)[C](N)C1=C(CCC1)N2	2356858064	FHDQSLOONMVTGQ-UHFFFAOYSA-N	199.277	2.697	0	1	AFAF	
CCC[C@H](C)C=CC[C@H](C)CO	2356705542	SGCOXHKRESYAAY-QWRGUYRKSA-N	170.296	2.997	0	1	AFAF	
C=CC(C)=CCCC(C)(C)O	2356505548	IJFKZRMIRAVXRK-UHFFFAOYSA-N	154.253	2.670	0	1	AFAF	
C[C]1C=C(C)C2=C(CCCC2)N1	2356817574	FDLLPQPQQXDJBO-UHFFFAOYSA-N	162.256	2.916	0	1	AFAF	
Cc1ccc(/C=C2/C=CC(=O)O2)s1	17141644	YBBZWBTVSIDANF-VURMDHGXSA-N	192.239	2.510	0	1	AFAF	
CC(=O)Oc1cccc(CC(C)C)c1	45484953	UHZAJNDVWUQIRB-UHFFFAOYSA-N	192.258	2.810	0	1	AFAF