smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CNCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2Cl	256329039	VGQNATXTKJMSEY-QTGKYELZSA-N	227.779	3.030	50	1	BGGF	
CC(C=O)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@@]123	2356512533	WZFLXDPAHIAFNU-LXFSFDBISA-N	234.339	3.115	50	1	BGGF	
C[C@@]12CCO[C@@H]1OOC1(CCCCC1)CC2	653761930	XYWPZIKOSXQPCX-VXGBXAGGSA-N	226.316	3.184	50	1	BGGF	
O=C(Cl)CCC(=O)c1coc2ccccc12	587280751	XEZNFHCHHUBEBP-UHFFFAOYSA-N	236.654	3.161	50	1	BGGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@](C)(O)[C@@H]1C	2356700083	UVGODVKNNSVSPC-ILXRZTDVSA-N	236.355	3.265	50	1	BGGF	
CCCC[C@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72112992	GAWUQTVNLXNQQE-GRYCIOLGSA-N	214.305	3.040	50	1	BGGF	
CC1(C)CCC[C@@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12	100150480	AZJUJOFIHHNCSV-GUTXKFCHSA-N	234.339	3.163	50	1	BGGF	biogenic,in-vitro
C=C(CO)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	238757468	MPIQRISIOKLHTG-IUODEOHRSA-N	234.339	3.021	50	1	BGGF	
Fc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587009327	ZYXGBXSTUUAYEZ-ZCFIWIBFSA-N	233.073	3.221	50	1	BGGF	
N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12	144514663	BYUPNMOFJSAIHN-KPKJPENVSA-N	246.273	3.022	50	1	BGGF	
O=C(c1coc2ccccc12)[C@H](Cl)CCl	587280792	BBRIMJRKBQURKM-SECBINFHSA-N	243.089	3.462	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@H]1CCC[C@H](C)[C@@H]1C	169370744	TZAJXHDAYHEIGN-BHDSKKPTSA-N	244.338	3.007	50	1	BGGF	
CC(=O)[C@@H](Cl)c1cc2c3c(cccc3n1)CC2	587209366	OFZQHAODEOUNAH-CQSZACIVSA-N	245.709	3.202	50	1	BGGF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C=O)=C[C@H]1O	2356392482	CZQMMJIFFWQLBH-NWANDNLSSA-N	236.355	3.265	50	1	BGGF	
C/C(C=O)=C\CC[C@]1(C)[C@H]2CC[C@](C)(C2)[C@H]1O	70455038	HRZKVQKIMQDZTD-TUCKVWQASA-N	236.355	3.099	50	1	BGGF	biogenic,in-vitro
CC1=CCCC(C=O)=C[C@@H]2[C@@H](CC1)[C@]2(C)C=O	2356592890	OFKLAVXSYQQBAY-KFWWJZLASA-N	232.323	3.083	50	1	BGGF	
COc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587008521	PBJUJBRVWFYAEO-ZETCQYMHSA-N	245.109	3.090	50	1	BGGF	
COCC[C@]1(C)C[C@@]2(CCC[C@H](C)C2)OO1	44305319	BCTWYIGYLPUAMS-XQQFMLRXSA-N	228.332	3.082	50	1	BGGF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@]14CC[C@@]3(C)OO4)C2(C)C	2356507743	GGUWAOUCEARIRN-URFZWBKFSA-N	234.339	3.478	50	1	BGGF	
CC1=C(C=O)[C@H]2[C@H](C(C)C)CC[C@]1(C)[C@@H]2C=O	4098269	VQXZGZPEZBQXFZ-MYPMTAMASA-N	234.339	3.019	50	1	BGGF	in-vitro
O[C@H](CCCCl)c1cc2ccccc2[nH]1	26645763	MJIVQODXKOKOLK-GFCCVEGCSA-N	223.703	3.220	50	1	BGGF	
CC1=CCCCC(C=O)=C[C@@H]2[C@@H](CC1)[C@]2(C)CO	2356775176	IVBNTCDNNVFSFX-OAGGEKHMSA-N	248.366	3.267	50	1	BGGF	
Cc1c(CCCl)nc2cccc3c2c1CC3	587209565	RKVQYLJLWWEDAC-UHFFFAOYSA-N	231.726	3.423	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(O)CCC[C@@H](C)[C@]2(C)C1	2356432016	NHWPCLMSWCZVIU-APIJFGDWSA-N	236.355	3.099	50	1	BGGF	
CC1(C)CCC[C@@]2(C)C(C=O)=C(CO)CC[C@H]12	2356340770	XQLANZDJEDVQJK-HIFRSBDPSA-N	236.355	3.101	50	1	BGGF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCCC(C=O)=C2C1	14451909	GPVMEUAENVXBFP-ABAIWWIYSA-N	248.322	3.113	50	1	BGGF	biogenic
C=C(C=O)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@@H]2C1	2356288142	XCYWHSCRYQNUBR-SNPRPXQTSA-N	232.323	3.083	50	1	BGGF	
CC(C=O)=C1C[C@]2(C)C(=CC1=O)CCC[C@@H]2C	2356446904	RTLBUBUPMGCBRN-NHYWBVRUSA-N	232.323	3.227	50	1	BGGF	
CC(C)=CC#C/C(C)=C/C/C=C(/C=O)CC=O	15214187	QRFWLZGUPBROQW-VOMDNODZSA-N	230.307	3.007	50	1	BGGF	
C=C(C=O)[C@@H]1CC=C(C)CCC=C(C=O)CC1	2356754086	DWSDJKIPKRTYMJ-OAHLLOKOSA-N	232.323	3.393	50	1	BGGF	
CC(C)[C@@H]1CC[C@]2(C)O[C@@]23CCC(C=O)=C[C@@H]13	14917987	VSGKEFOPDWWPKC-ZQDZILKHSA-N	234.339	3.115	50	1	BGGF	biogenic
C=C(c1ccccc1)[C@@H]1COC2(CCCC2)OO1	43781065	IOZWAIJLDQZLLK-AWEZNQCLSA-N	246.306	3.317	50	1	BGGF	
C=C1CC[C@H]2[C@@H]([C@@H]3[C@@]14CC[C@@]3(C)OO4)C2(C)C	238769649	GGUWAOUCEARIRN-JQPXUNLUSA-N	234.339	3.478	50	1	BGGF	
CCCCC(CCCC)(OC)OOC	43664392	QCIXTVSNFGMXFJ-UHFFFAOYSA-N	204.310	3.288	50	1	BGGF	
COc1ccc(C(C)(C)CN=C=S)cc1	225038170	VYBIVSNVJJFIQB-UHFFFAOYSA-N	221.325	3.076	50	1	BGGF	
CC[C@H](C)SSCC=C[S@](C)=O	2356546522	MRLXFQWCSNFUCF-UFBFGSQYSA-N	224.416	3.059	50	1	BGGF	
C=CCc1c(CCl)[nH]c2c(C(=O)O)cccc12	587637500	APDVSLDNQBNGJD-UHFFFAOYSA-N	249.697	3.333	50	1	BGGF	
Cc1ccc2nc(CBr)[nH]c2c1C	586972085	FYINGUFOKAQZCO-UHFFFAOYSA-N	239.116	3.075	50	1	BGGF	
CC[C@@H](C)[C@@H](C)[C@H](C#N)O[Si](C)(C)C	195162910	LUEPSNHHPYJVCB-MXWKQRLJSA-N	213.397	3.412	50	1	BGGF	
CC(C)(O)[C@@H]1C=C2C(C=O)=CCC[C@]2(C)CC1	2356629631	MGSBZASXLQIZDP-SWLSCSKDSA-N	234.339	3.019	50	1	BGGF	
C=CCSS[C@@H](CC)[S@@](=O)CCC	14679978	KMCDWQRCCFTFPU-NOZJJQNGSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
C=C(C=O)[C@@H]1CC[C@]2(C)CCCC(C=O)=C2C1	15206281	VJYDZIXNVYHZQL-DOMZBBRYSA-N	232.323	3.227	50	1	BGGF	biogenic
C=C(C=O)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1	15208894	FHPXJWFFZWENFZ-APIJFGDWSA-N	236.355	3.099	50	1	BGGF	biogenic
C=C(CCC=C(C)C(=O)O)[C@H]1CC=C(C=O)CC1	2356663657	PVVVTFHRBLVGBX-AWEZNQCLSA-N	248.322	3.279	50	1	BGGF	
C=C(C)[C@@H]1CC[C@@H](C)[C@H]1CC=C(C=O)CCO	2356690794	LCZZFSWOCAYWFY-VHDGCEQUSA-N	236.355	3.123	50	1	BGGF	
CC(=CC=C(Cl)C(C)=CC=O)CCl	2356515357	LXFNLDHOISLYSZ-UHFFFAOYSA-N	219.111	3.439	50	1	BGGF	
CC1=CCCC(C=O)=C[C@@H]2C[C@]2(C)[C@H](O)CC1	2356381953	HLMCIXCJYXTZPQ-KFWWJZLASA-N	234.339	3.019	50	1	BGGF	
C=C(C)[C@@H]1CCC(C=O)=C2CC(=O)C(C)=C2C1	14454424	HIQKUIKVCRGNBQ-LLVKDONJSA-N	230.307	3.147	50	1	BGGF	biogenic,in-vitro
CC(C)[C@@H]1CCC(=O)[C@@]2(C)CCC(C=O)=C[C@@H]12	238764233	VKUYCCPIQATDME-YDHLFZDLSA-N	234.339	3.163	50	1	BGGF	
CCC(CC)C[C@]1(C)C[C@@H]2CCO[C@@H]2OO1	72113630	MLJUSMDUIZKSGQ-YNEHKIRRSA-N	228.332	3.286	50	1	BGGF	
COC(=O)CCCCCCCC/C=C/C=O	14619258	DULVWNSMHRFHLL-CSKARUKUSA-N	226.316	3.035	50	1	BGGF	
CCCCCCCOOC(C)(C)OC	38158506	XIKUAIUNASQGRX-UHFFFAOYSA-N	204.310	3.288	50	1	BGGF	
C[C@@]12CCO[C@@H]1OO[C@@](C)(C1CCCCC1)C2	653758752	XPNCBHBRTPLONU-HZSPNIEDSA-N	240.343	3.430	50	1	BGGF	
C/C(=N/NC(=O)C(C)C)c1cc(C)c(C)cc1C	38333436	RYRZLOKVZSENTI-SSZFMOIBSA-N	246.354	3.108	50	1	BGGF	
C/C(C=O)=C\C[C@@H]1C(=O)[C@H](C(C)C)CC[C@H]1C	36405825	ANNXGWUSDOUWBS-XMASSBRRSA-N	236.355	3.409	50	1	BGGF	
C[C@@H]1[C@@H]2C[C@@H](C[C@@]23OC[C@@H](CCl)O3)C1(C)C	15240663	ARRMJBMUKXIDRB-OQEOFVATSA-N	244.762	3.039	50	1	BGGF	
C=C1CCCC(C=O)=C[C@@H]2C[C@]2(C)[C@H](O)CC1	2356423850	MABVSCQSMXZRMB-KFWWJZLASA-N	234.339	3.019	50	1	BGGF	
CC(C)[C@H]1CC[C@]2(C)C(=O)CCC(C=O)=C[C@@H]12	169336081	VYPYFZUEGQREKP-IPYPFGDCSA-N	234.339	3.163	50	1	BGGF	
CC[C@H](C)[C@@H](C)[C@@H](C#N)O[Si](C)(C)C	169975386	LUEPSNHHPYJVCB-HBNTYKKESA-N	213.397	3.412	50	1	BGGF	
C=C(C)[C@@H](O)CCC(=CCCl)CCl	2356657262	ZYGUWNRHQQMKCV-JTQLQIEISA-N	223.143	3.108	50	1	BGGF	
C=CCSS[C@@H](CC)[S@](=O)CC=C	14679940	SNOBYLKVQZUQSL-RNCFNFMXSA-N	236.427	3.225	50	1	BGGF	endogenous,in-man
C=C(C)[C@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@@H]12	238779322	PCZBIBVQEWVBFK-QLFBSQMISA-N	234.339	3.019	50	1	BGGF	
CC(C)=CCC[C@@H](C)C=CC=C(C=O)CCO	2356496220	GIRIYNJFIVVHNM-CQSZACIVSA-N	236.355	3.433	50	1	BGGF	
C=C1CCC=C(C=O)CC[C@H](C(=C)C)C[C@@H]1O	2356506423	BXRKDZYURAWVMC-GJZGRUSLSA-N	234.339	3.185	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(O)CCC[C@H](C)[C@]2(C)C1	2356432019	NHWPCLMSWCZVIU-LJISPDSOSA-N	236.355	3.099	50	1	BGGF	
C=C(C)[C@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@H]12	14447449	PCZBIBVQEWVBFK-SOUVJXGZSA-N	234.339	3.019	50	1	BGGF	biogenic
C=C(C=O)[C@H]1CC[C@]2(C)CCCC(C=O)=C2C1	15206271	VJYDZIXNVYHZQL-WFASDCNBSA-N	232.323	3.227	50	1	BGGF	biogenic
C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	1772625535	VWNHQSZSDVTWOO-CORIIIEPSA-N	232.323	3.083	50	1	BGGF	
C=CCSS[C@H](CC)[S@](=O)CC=C	14679938	SNOBYLKVQZUQSL-ZANVPECISA-N	236.427	3.225	50	1	BGGF	endogenous,in-man
COc1ccc2[nH]c(CCCN=C=S)cc2c1	28826347	OZAJTUNSKGOWGW-UHFFFAOYSA-N	246.335	3.212	50	1	BGGF	
CCCCCC/C=N/NC(=O)c1cccs1	103244425	BGCITEHHSGQING-UKTHLTGXSA-N	238.356	3.434	50	1	BGGF	
CC1(C)[C@@H]2/C=C(/C=O)CC[C@@H]3O[C@]3(C)CC[C@H]21	238777093	ZWFIFCRKFITASO-OMGXQWRYSA-N	234.339	3.115	50	1	BGGF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C=O)=C[C@H]1O	2356392480	CZQMMJIFFWQLBH-AEGPPILISA-N	236.355	3.265	50	1	BGGF	
C=C1C[C@@](CCCl)(c2ccccc2)OC1=O	5600864	AULAOEYNINYZJN-ZDUSSCGKSA-N	236.698	3.014	50	1	BGGF	
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@@]14CC[C@@]3(C)OO4)C2(C)C	2356507741	GGUWAOUCEARIRN-CYHVGBIXSA-N	234.339	3.478	50	1	BGGF	
CCCN(CCC)[C@H]1CC=C(C#N)CC1	13805525	WKFNOWSGTCBYBL-ZDUSSCGKSA-N	206.333	3.111	50	1	BGGF	in-vivo
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@H]2C1	15208275	HDDABOTZPHIREX-VNHYZAJKSA-N	236.355	3.099	50	1	BGGF	biogenic
CO[C@@]1(c2ccccc2)C=CC2(CCCC2)OO1	38158548	RHJDKPLFCCEEHS-HNNXBMFYSA-N	246.306	3.317	50	1	BGGF	
C/C=C/SS[C@@H](CC)[S@@](C)=O	14593740	MKOPLMYOMZFPLE-QYRLBFJLSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
CC(C)[C@]12CC[C@]3(C)C=CC(C=O)=CC[C@@]31O2	15156912	GHUAFOWOMHKWSH-RRFJBIMHSA-N	232.323	3.036	50	1	BGGF	biogenic
C=C(C=O)[C@H]1c2cocc2CC[C@H]2[C@@H]1C2(C)C	238748021	BOAIHAQBMDCHND-IHRRRGAJSA-N	230.307	3.337	50	1	BGGF	
CCCN(CCC)[C@@H]1CC=C(C#N)CC1	13805527	WKFNOWSGTCBYBL-CYBMUJFWSA-N	206.333	3.111	50	1	BGGF	in-vivo
CCCCC/C(C)=N\NC(=O)c1cccs1	103242099	ASIOMRUIIPSIRO-RAXLEYEMSA-N	238.356	3.434	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(O)CCC[C@H](C)[C@@]2(C)C1	2356432017	NHWPCLMSWCZVIU-GBJTYRQASA-N	236.355	3.099	50	1	BGGF	
COc1ccc2[nH]cc(CCCN=C=S)c2c1	28826351	OVPCTZAWHAKANT-UHFFFAOYSA-N	246.335	3.212	50	1	BGGF	
CCCCC[C@]1(C)C[C@@H]2CCO[C@@H]2OO1	72112271	MFFMWNJENRQAKY-QJPTWQEYSA-N	214.305	3.040	50	1	BGGF	
C=C(C)[C@H](O)CCC(=CCCl)CCl	2356657263	ZYGUWNRHQQMKCV-SNVBAGLBSA-N	223.143	3.108	50	1	BGGF	
CC(C)[C@@H]1CCC(=O)[C@]2(C)CCC(C=O)=C[C@@H]12	2356378088	VKUYCCPIQATDME-KCQAQPDRSA-N	234.339	3.163	50	1	BGGF	
Fc1cccc2nc([C@H](Cl)CCl)[nH]c12	587008855	RCKPWQZKNUKRMJ-RXMQYKEDSA-N	233.073	3.221	50	1	BGGF	
C[C@H]1CC(c2cccs2)=CC=C1C=O	40424306	ULZFTLZKGXVQGQ-VIFPVBQESA-N	204.294	3.297	50	1	BGGF	
Cc1ccccc1[C@H]1C[C@]2(C)CCO[C@@H]2OO1	72113320	PVXFVIIZZDLABT-MCIONIFRSA-N	234.295	3.141	50	1	BGGF	
CCCCNNC(=O)c1ccc(C(C)(C)C)cc1	261168602	SKZFNTOJPSTVDI-UHFFFAOYSA-N	248.370	3.019	50	1	BGGF	
CC1=CCCC(C=O)=C[C@@H]2C[C@@]2(C)[C@H](O)CC1	2356381955	HLMCIXCJYXTZPQ-RBSFLKMASA-N	234.339	3.019	50	1	BGGF	
C=C(C=O)[C@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	14451583	VXHHPCDLITYJEK-SWLSCSKDSA-N	232.323	3.227	50	1	BGGF	biogenic
CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C=O)CC1	13377289	ZNAQPVISWOZOCF-LSDHHAIUSA-N	236.355	3.409	50	1	BGGF	biogenic
CC1=CCCC(C=O)=C[C@@H]2C[C@]2(C)[C@@H](O)CC1	2356381952	HLMCIXCJYXTZPQ-ILXRZTDVSA-N	234.339	3.019	50	1	BGGF	
C/C=C/[S@](=O)[C@@H](CC)SSC	14590147	RJQFKDCPAKLDFD-WKWKMJHLSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
Cc1nc(SSc2ccccc2F)n[nH]1	103213044	VQKLRTBBNAOBTD-UHFFFAOYSA-N	241.316	3.052	50	1	BGGF	
CC(C)=CCC[C@H](C)C=CC=C(C=O)CCO	2356496219	GIRIYNJFIVVHNM-AWEZNQCLSA-N	236.355	3.433	50	1	BGGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C(C)=C\C=O	64633391	MUAQRXARBNSQNL-AYMWACOXSA-N	230.307	3.336	50	1	BGGF	in-vitro
Fc1cccc2nc([C@@H](Cl)CCl)[nH]c12	587008857	RCKPWQZKNUKRMJ-YFKPBYRVSA-N	233.073	3.221	50	1	BGGF	
C=CCSS[C@H](CC)[S@](=O)CCC	14679972	KMCDWQRCCFTFPU-ZANVPECISA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
CCN(CC)C(=S)SSC(C)C	49784639	VYORQLUXGQBXDY-UHFFFAOYSA-N	223.432	3.403	50	1	BGGF	
C/C(C=O)=C\[C@H]1C[C@H](C)c2ccc(C)cc2O1	238756890	VBAFCHJKGNHIHJ-NHFJXKHHSA-N	230.307	3.395	50	1	BGGF	
C=C(C=O)[C@@H]1C(=O)CCC2=CCC[C@H](C)[C@@]21C	2356785965	YGELVBNLCVCAOS-GLQYFDAESA-N	232.323	3.083	50	1	BGGF	
N#C/C(=C/c1ccccc1)c1nc2cnccc2[nH]1	587188255	OUXYXLJDKLTFCA-WQLSENKSSA-N	246.273	3.022	50	1	BGGF	
CCCCCCCC=CC[C@@H]1CC(=O)OC1=O	2356647766	GDXGTHFUAURIFL-GFCCVEGCSA-N	238.327	3.383	50	1	BGGF	
CC1=CC(=O)[C@H]([C@H](C)CC/C=C(\C)C=O)CC1	13377270	CNPHVDOJCOUUFU-KYYFYTAESA-N	234.339	3.473	50	1	BGGF	
CC1(C)[C@H]2/C=C(\C=O)CC[C@H]3O[C@]3(C)CC[C@H]21	169356996	ZWFIFCRKFITASO-WHDJEGQQSA-N	234.339	3.115	50	1	BGGF	
C=CC[S@@](=O)[C@H](CC)SSCCC	14680324	RXTXDUPUPZPPTO-RNCFNFMXSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
CC1=CCCC(C=O)=C[C@@H]2C[C@@]2(C)[C@@H](O)CC1	2356381954	HLMCIXCJYXTZPQ-QLFBSQMISA-N	234.339	3.019	50	1	BGGF	
C=C1CCC[C@@]2(C)CC[C@@](O)(C(=C)C=O)C[C@H]12	85756938	VRDBEJGMTYROKE-ILXRZTDVSA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
CC1=C(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	1772641858	CVUPLXFEACRYOZ-DZGCQCFKSA-N	234.339	3.307	50	1	BGGF	
C/C(C=O)=C\CC[C@H](C)C1=CC=C(C=O)CC1	238741964	KCFCMLPQPIYHGZ-VFJIKVCNSA-N	232.323	3.393	50	1	BGGF	
COc1ccc(C(C#N)=Cc2ccccn2)cc1	2356311725	CJMIMAFVXQSAKG-UHFFFAOYSA-N	236.274	3.154	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@]2(C)CC=C(C=O)CC[C@@H]12	14447473	WPMQNEQQAADIBR-IPYPFGDCSA-N	236.355	3.099	50	1	BGGF	biogenic
c1ccc(COOCc2ccccc2)cc1	100734023	KQNZLOUWXSAZGD-UHFFFAOYSA-N	214.264	3.335	50	1	BGGF	
CC[C@@H](C)SSC=CCOC(C)=O	2356437987	OBTLIIWDBNVTPC-MRVPVSSYSA-N	220.359	3.243	50	1	BGGF	
CC(C=O)=CCCC(=CCCl)CCl	2356485525	JQUUTSBSWFKCKS-UHFFFAOYSA-N	221.127	3.316	50	1	BGGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@@](C)(O)[C@H]1C	2356700086	UVGODVKNNSVSPC-SOUVJXGZSA-N	236.355	3.265	50	1	BGGF	
CC(C=O)=C1C=C2[C@H](C)CC[C@@H](O)[C@]2(C)CC1	2356475799	QATFWOVEOOADOD-VCTAVGKDSA-N	234.339	3.019	50	1	BGGF	
Cc1nc(SSc2ccccc2C)n[nH]1	103213046	MFXHCGDBIQXRND-UHFFFAOYSA-N	237.353	3.221	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@@H]1CCC[C@H](C)[C@@H]1C	169370743	TZAJXHDAYHEIGN-PKFCDNJMSA-N	244.338	3.007	50	1	BGGF	
CC(C)[C@H]1CC[C@]2(C)C(=O)CCC(C=O)=C[C@H]12	14455706	VYPYFZUEGQREKP-NFAWXSAZSA-N	234.339	3.163	50	1	BGGF	
CC1=CCCC(C)(C)[C@H]1CC=C(C=O)CC=O	2356523241	LELOUTYOBUYHMI-AWEZNQCLSA-N	234.339	3.473	50	1	BGGF	
CN1CC=C(c2ccccc2CCl)CC1	28265385	MDWVHZVGZPTERE-UHFFFAOYSA-N	221.731	3.144	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	15206286	VJYDZIXNVYHZQL-IUODEOHRSA-N	232.323	3.227	50	1	BGGF	biogenic
C[C@H]1[C@H]2C[C@@H](C[C@@]23OC[C@@H](CCl)O3)C1(C)C	101040150	ARRMJBMUKXIDRB-ONYIWYLUSA-N	244.762	3.039	50	1	BGGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@H]1O	2356458408	LOASZGGVHRACQA-SOUVJXGZSA-N	236.355	3.265	50	1	BGGF	
CC=C[S@@](=O)[C@@H](CC)SSC	2356349962	RJQFKDCPAKLDFD-WRWORJQWSA-N	210.389	3.016	50	1	BGGF	
CC1=CC=C(C=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C1	40424188	MUUBMFMHSVWSJI-CQSZACIVSA-N	243.262	3.154	50	1	BGGF	
Cc1cccc(C(F)(F)F)c1C=C(C#N)C=O	2356675517	YDONYYNLFSCBOX-UHFFFAOYSA-N	239.196	3.120	50	1	BGGF	
CCCCC12CCC3(C)O[C@@]1(C)OO[C@@]2(C)O3	95555121	SKNSNURAOASJHH-UNTZMWQOSA-N	242.315	3.114	50	1	BGGF	
C=C(C=O)[C@H]1CC=C(C)CCC=C(C=O)CC1	2356754085	DWSDJKIPKRTYMJ-HNNXBMFYSA-N	232.323	3.393	50	1	BGGF	
CCc1[nH]c2cccc([N+](=O)[O-])c2c1CCl	587645161	YCEZRHBNYKJUDJ-UHFFFAOYSA-N	238.674	3.377	50	1	BGGF	
CC=C[S@](=O)[C@@H](CC)SSC	2356349959	RJQFKDCPAKLDFD-CPCISQLKSA-N	210.389	3.016	50	1	BGGF	
CC[C@@H](C)SSCC=C[S@](C)=O	2356546517	MRLXFQWCSNFUCF-PELKAZGASA-N	224.416	3.059	50	1	BGGF	
ClC[C@H](Cl)c1nc2ccccc2[nH]1	587007410	DBURRDYGZIASQZ-LURJTMIESA-N	215.083	3.082	50	1	BGGF	
C=C(c1ccccc1)[C@@H]1CCOC(C)(C)OO1	43620327	YGVDUFMVBSMLGI-ZDUSSCGKSA-N	234.295	3.173	50	1	BGGF	
CC1(C)CCC[C@@]2(C)C(C=O)=C(CO)CC[C@@H]12	2356340772	XQLANZDJEDVQJK-ZFWWWQNUSA-N	236.355	3.101	50	1	BGGF	
CC1=CCCC(C=O)=C[C@@H]2[C@@H](CC1)[C@@]2(C)C=O	2356592891	OFKLAVXSYQQBAY-RBSFLKMASA-N	232.323	3.083	50	1	BGGF	
CC[C@@H](C)SS/C=C/COC(C)=O	14593106	OBTLIIWDBNVTPC-WVXIBAHESA-N	220.359	3.243	50	1	BGGF	
CCN(CC)[P@@](=O)(Cl)Oc1ccco1	103292703	WSMFXYJVXXAKFX-CQSZACIVSA-N	237.623	3.347	50	1	BGGF	
ClC[C@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40913951	BAUSSBHVLFZEMN-CYBMUJFWSA-N	249.741	3.297	50	1	BGGF	
CCCSS/C=C\C[S@@](=O)CCC	73200258	MEFDUIXKJSVFJJ-SCXUMTSISA-N	238.443	3.450	50	1	BGGF	
CC[C@H](C)[C@H](C)[C@@H](C#N)O[Si](C)(C)C	169975394	LUEPSNHHPYJVCB-GARJFASQSA-N	213.397	3.412	50	1	BGGF	
C[C@H]1[C@@H]2C[C@@H](C[C@@]23OC[C@@H](CCl)O3)C1(C)C	15240666	ARRMJBMUKXIDRB-JPYZYGQNSA-N	244.762	3.039	50	1	BGGF	
CCSSC(=S)N(CC)CC	1857643409	RWCSRDDZPMWHEI-UHFFFAOYSA-N	209.405	3.014	50	1	BGGF	
C=C(C#N)[C@@H](O)/C=C(\C)CCC=C(C)C	40737743	MPDVVODGSUWOKK-YKWSONSWSA-N	205.301	3.120	50	1	BGGF	
C=CCSSCc1nc(C)c(C)nc1C	103300826	CKMXFRFCOXYLGR-UHFFFAOYSA-N	240.397	3.469	50	1	BGGF	
CN(C/C=C/C#N)Cc1cccc2ccccc12	40554458	HCDHGAPLETYPDH-SNAWJCMRSA-N	236.318	3.351	50	1	BGGF	
C=C(C)[C@H]1CC[C@@H](C)[C@@H]1C/C=C(/C=O)CCO	238770140	LCZZFSWOCAYWFY-NRBRZMSASA-N	236.355	3.123	50	1	BGGF	
C[C@@H]1C(=CC=O)C(=O)C[C@]2(C)[C@H](C)CC[C@]12C	2356512097	UTBNMEBYMCRASO-YIKOMLBNSA-N	234.339	3.163	50	1	BGGF	
CC(C=O)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@]123	2356512535	WZFLXDPAHIAFNU-YYFQZIEXSA-N	234.339	3.115	50	1	BGGF	
C=C1CC[C@@H]2[C@@H]([C@H]3[C@@]14CC[C@@]3(C)OO4)C2(C)C	2356507740	GGUWAOUCEARIRN-BUONHZGMSA-N	234.339	3.478	50	1	BGGF	
CC(C)[C@@H]1CCC(=O)[C@]2(C)CCC(C=O)=C[C@H]12	2356378087	VKUYCCPIQATDME-GZBFAFLISA-N	234.339	3.163	50	1	BGGF	
C=C1CCCC(C)(C)[C@@H]1CCC(C=O)=CC=O	2356423292	TYSODAIFERNCLV-CQSZACIVSA-N	234.339	3.473	50	1	BGGF	
C=C(C=O)[C@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	15206277	VJYDZIXNVYHZQL-SWLSCSKDSA-N	232.323	3.227	50	1	BGGF	biogenic
CC=C[S@@](=O)[C@H](CC)SSC	2356349961	RJQFKDCPAKLDFD-RDDDGLTNSA-N	210.389	3.016	50	1	BGGF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)CC(C=O)=C2C1	14451400	JLCOMVDBEFCUQQ-OSAQELSMSA-N	234.339	3.019	50	1	BGGF	biogenic
Cc1c(CCl)cc([N+](=O)[O-])cc1CCl	1569096	TVFFHYVZRRVAGJ-UHFFFAOYSA-N	234.082	3.381	50	1	BGGF	biogenic
CC(C)[C@@H]1CC[C@]2(C)O[C@@]23CCC(C=O)=C[C@H]13	13381150	VSGKEFOPDWWPKC-LJISPDSOSA-N	234.339	3.115	50	1	BGGF	biogenic
CC1=CC=C(C=O)[C@@H](c2ccc(N(C)C)cc2)C1	40822960	SZFYGFSGVSVCAV-MRXNPFEDSA-N	241.334	3.312	50	1	BGGF	
Cc1ccc2c(c1)O[C@]1(C)[C@@](C)(OO)CC[C@@]21C	2356794233	HTZBFNSEJSHFNI-KKUMJFAQSA-N	248.322	3.446	50	1	BGGF	
CC(C)(O)[C@H]1CC[C@]2(C)CCCC(C=O)=C2C1	2356408033	SCCOQHKNZRQCGD-WFASDCNBSA-N	236.355	3.243	50	1	BGGF	
O=CC(=COc1ccccc1)c1ccccc1	2356847096	OTQGWPUHEFNWIX-UHFFFAOYSA-N	224.259	3.305	50	1	BGGF	
CSSCCc1ccc([N+](=O)[O-])cc1	40864324	UHXNWGUMFCXFSF-UHFFFAOYSA-N	229.326	3.149	50	1	BGGF	
C=CC[S@](=O)[C@H](CC)SSCCC	14680320	RXTXDUPUPZPPTO-NOZJJQNGSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
Cc1cccc(C)c1NC(=O)NN=C1CCCC1	28528871	KVAZEWDAMKYRDM-UHFFFAOYSA-N	245.326	3.355	50	1	BGGF	
CCCC[C@]1(C)C[C@@](C)(OCCC)OO1	95575838	TXJDMDSFBIHKFN-NEPJUHHUSA-N	216.321	3.430	50	1	BGGF	
C=C(C)[C@]1(O)CC[C@@]2(C)CC=C(C=O)CC[C@@H]21	14447446	PCZBIBVQEWVBFK-RRFJBIMHSA-N	234.339	3.019	50	1	BGGF	biogenic
CC(C=O)=C[C@@H]1C[C@@H](C)c2ccc(C)cc2O1	2356520665	VBAFCHJKGNHIHJ-CHWSQXEVSA-N	230.307	3.395	50	1	BGGF	
CN1CCCCCC1=NC1=C(C#N)CCCC1	263592299	XKVHMXSNAAHUEQ-UHFFFAOYSA-N	231.343	3.242	50	3	BGGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@@](C)(O)[C@@H]1C	2356700085	UVGODVKNNSVSPC-QLFBSQMISA-N	236.355	3.265	50	1	BGGF	
C/C(C=O)=C1\C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1	238774952	QATFWOVEOOADOD-XZPHSAEASA-N	234.339	3.019	50	1	BGGF	
CCc1ccc2nc(CBr)[nH]c2c1	586972304	LWJJYPFQICCOKU-UHFFFAOYSA-N	239.116	3.020	50	1	BGGF	
COCC[C@@]1(C)C[C@]2(CCC[C@@H](C)C2)OO1	169369037	BCTWYIGYLPUAMS-FRRDWIJNSA-N	228.332	3.082	50	1	BGGF	
C/C(C=O)=C\CC/C(=C/CCl)CCl	137877099	JQUUTSBSWFKCKS-AWTZEJBTSA-N	221.127	3.316	50	1	BGGF	
CC[C@@H](C)SSCC=C[S@@](C)=O	2356546519	MRLXFQWCSNFUCF-PRHODGIISA-N	224.416	3.059	50	1	BGGF	
CC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C=O)CC1	14859842	LOASZGGVHRACQA-HRSPRXKWSA-N	236.355	3.265	50	1	BGGF	
C=C(c1ccccc1)[C@H]1COC2(CCCC2)OO1	43781068	IOZWAIJLDQZLLK-CQSZACIVSA-N	246.306	3.317	50	1	BGGF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	14451911	GPVMEUAENVXBFP-IAQYHMDHSA-N	248.322	3.113	50	1	BGGF	biogenic
C=C1C(C)=C(C#N)C(=O)N1c1ccccc1Cl	64403847	CICLLRIYFIKBIV-UHFFFAOYSA-N	244.681	3.040	50	1	BGGF	
CC(C=O)=CCC[C@H](C)[C@H]1CCC(C)=C[C@@H]1O	2356458410	LOASZGGVHRACQA-ZNMIVQPWSA-N	236.355	3.265	50	1	BGGF	
Cc1cccc2nc([C@H](Cl)CCl)[nH]c12	587008502	PBELXOHOJRUSJP-SSDOTTSWSA-N	229.110	3.390	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(O)CCC[C@H](C)[C@@]2(C)C1	238767681	NHWPCLMSWCZVIU-YJNKXOJESA-N	236.355	3.099	50	1	BGGF	
CC(C)(O)[C@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12	238755187	WPMQNEQQAADIBR-GZBFAFLISA-N	236.355	3.099	50	1	BGGF	
CCC(=O)OCC(CC)(CC)OOC(C)(C)C	43328078	MJICVLXHARHIMP-UHFFFAOYSA-N	246.347	3.245	50	1	BGGF	
CC(=O)[C@H](Cl)c1cc2c3c(cccc3n1)CC2	587209361	OFZQHAODEOUNAH-AWEZNQCLSA-N	245.709	3.202	50	1	BGGF	
C[C@@H]1C[C@@H](C=O)C(C=O)=CC2=C1CC(C)(C)C2	14486916	WGSUXNDLENVQGH-PWSUYJOCSA-N	232.323	3.083	50	1	BGGF	biogenic
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C=O)CC[C@@H]2O)C1	2356499029	PKXNULNZNJXNQF-BYCMXARLSA-N	234.339	3.019	50	1	BGGF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CCCl	587644946	RNLATDNAUQLFJY-UHFFFAOYSA-N	238.674	3.166	50	1	BGGF	
C=C(C=O)[C@@H]1C[C@]2(C)C(=CC1=O)CCC[C@@H]2C	2356598636	VWNHQSZSDVTWOO-WHOFXGATSA-N	232.323	3.083	50	1	BGGF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	14451907	GPVMEUAENVXBFP-XHDPSFHLSA-N	248.322	3.113	50	1	BGGF	biogenic
O=C(c1cccc(CCl)c1)C(Cl)Cl	1857772053	UPOCIQLFPPTEBK-UHFFFAOYSA-N	237.513	3.412	50	1	BGGF	
CC1=C[C@H](O)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC1	14859843	LOASZGGVHRACQA-PDWYJCOFSA-N	236.355	3.265	50	1	BGGF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]1CC=C(C=O)CCO	2356690792	LCZZFSWOCAYWFY-QEJZJMRPSA-N	236.355	3.123	50	1	BGGF	
CN1CCCCC/C1=N/C1=C(C#N)CCCC1	102588231	XKVHMXSNAAHUEQ-PEZBUJJGSA-N	231.343	3.242	50	1	BGGF	
C1CO[C@@H](OOC23CC4CC(CC(C4)C2)C3)C1	95556674	OFEBAWDMTLDPGL-PRTVBDMESA-N	238.327	3.040	50	1	BGGF	
CC[C@H](C)[C@@H](C)[C@H](C#N)O[Si](C)(C)C	195162923	LUEPSNHHPYJVCB-AXFHLTTASA-N	213.397	3.412	50	1	BGGF	
C/C=C/SS[C@H](CC)[S@@](C)=O	14593739	MKOPLMYOMZFPLE-JKAGYNSFSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
S=C=Nc1cc(-c2ncon2)ccc1Cl	28244139	QTBFQKIXYCFRLD-UHFFFAOYSA-N	237.671	3.124	50	1	BGGF	
CC(C=O)=CCC[C@]1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1O	2356430163	HRZKVQKIMQDZTD-ZQDZILKHSA-N	236.355	3.099	50	1	BGGF	
O=CC=CC=CC=CC=CC=CC=CC=CC=O	2356515260	ILHCECPTPGIQKR-UHFFFAOYSA-N	240.302	3.278	50	1	BGGF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(C=O)=C[C@@H]12	36421399	VYPYFZUEGQREKP-KCQAQPDRSA-N	234.339	3.163	50	1	BGGF	
C1=C[C@@H](CC23CC4CC(CC(C4)C2)C3)OOC1	44070063	ZYDZLTQJNYPNNJ-IHXHZNKUSA-N	234.339	3.480	50	1	BGGF	
C[C@@H]1CC(c2cccs2)=CC=C1C=O	40424305	ULZFTLZKGXVQGQ-SECBINFHSA-N	204.294	3.297	50	1	BGGF	
Cc1[nH]c2cccc(F)c2c1CCCl	587633060	PYFONPXIROUKEM-UHFFFAOYSA-N	211.667	3.397	50	1	BGGF	
CC(C=O)=CC[C@@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C	2356443841	ANNXGWUSDOUWBS-MJBXVCDLSA-N	236.355	3.409	50	1	BGGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CCC(C)=CC1=O	2356462029	CNPHVDOJCOUUFU-KBPBESRZSA-N	234.339	3.473	50	1	BGGF	
C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C=O)C[C@H]12	85756940	VRDBEJGMTYROKE-KFWWJZLASA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
C[C@@H]1CCC=C(C=O)[C@@]12CC[C@@H](C(C)(C)O)C2	14509766	OKBGEROEGQDLFK-LALPHHSUSA-N	236.355	3.099	50	1	BGGF	biogenic,in-vitro
CCCCC/C=C\CC#CC#C/C=C\C=O	14638865	JPALUUYQBCVEEL-ZBXVJARNSA-N	214.308	3.275	50	1	BGGF	
CCN(COOC(C)(C)C)c1ccccc1	43919918	CEFYHBXIIUEZTI-UHFFFAOYSA-N	223.316	3.217	50	1	BGGF	
C=CC[S@](=O)[C@@H](CC)SSCCC	14680322	RXTXDUPUPZPPTO-TVQRCGJNSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
CC[C@H](C)SSc1nc2ccncc2[nH]1	95593540	TWNKNMZDHRKYMV-ZETCQYMHSA-N	239.369	3.497	50	1	BGGF	
C=C(C=O)[C@@H]1C(=O)CCC2=CCC[C@H](C)[C@]21C	2356785967	YGELVBNLCVCAOS-NILFDRSVSA-N	232.323	3.083	50	1	BGGF	
CC[C@@H](C)[C@@H](C)[C@@H](C#N)O[Si](C)(C)C	169975383	LUEPSNHHPYJVCB-GMTAPVOTSA-N	213.397	3.412	50	1	BGGF	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C=O)CC[C@H]2O)C1	2356499030	PKXNULNZNJXNQF-DFBGVHRSSA-N	234.339	3.019	50	1	BGGF	
COCC[C@]1(C)C[C@]2(CCC[C@@H](C)C2)OO1	44305310	BCTWYIGYLPUAMS-JHJVBQTASA-N	228.332	3.082	50	1	BGGF	
C=C1CCC[C@@]2(C)CC[C@@](O)(C(=C)C=O)C[C@@H]12	85756934	VRDBEJGMTYROKE-KKUMJFAQSA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
CC1(C)[C@H]2C=C(C=O)CC[C@@H]3O[C@@]3(C)CC[C@H]21	2356467688	ZWFIFCRKFITASO-OSFYFWSMSA-N	234.339	3.115	50	1	BGGF	
C/C=C/[S@@](=O)[C@H](CC)SSC	14590150	RJQFKDCPAKLDFD-QYRLBFJLSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
CCc1ccc(CC)n1-c1ccnc(CCl)n1	587939911	KWFQJRQZOCVPAN-UHFFFAOYSA-N	249.745	3.131	50	1	BGGF	
COCC[C@]1(C)C[C@]2(CCC[C@H](C)C2)OO1	44305313	BCTWYIGYLPUAMS-YNEHKIRRSA-N	228.332	3.082	50	1	BGGF	
C/C=C/[S@@](=O)[C@@H](CC)SSC	14590149	RJQFKDCPAKLDFD-JKAGYNSFSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
CC1=C(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]2(C)CC1	14611550	CFIOXBXABWFAIM-KKUMJFAQSA-N	232.323	3.083	50	1	BGGF	biogenic
C=C1CCCC(C=O)=C[C@@H]2C[C@@]2(C)[C@H](O)CC1	2356423938	MABVSCQSMXZRMB-RBSFLKMASA-N	234.339	3.019	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@@]2(C)CC=C(C=O)CC[C@@H]12	14447469	WPMQNEQQAADIBR-VNHYZAJKSA-N	236.355	3.099	50	1	BGGF	biogenic
COOC1(OOC)CCC(C(C)(C)C)CC1	43664481	WCDZOIRGIRPDLF-UHFFFAOYSA-N	232.320	3.075	50	1	BGGF	
COc1ccc(Cl)cc1C#C/C=C\CCl	587899584	GFFRKNZLBRDQDU-RQOWECAXSA-N	241.117	3.495	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(O)CCC[C@@H](C)[C@@]2(C)C1	2356432018	NHWPCLMSWCZVIU-KBUPBQIOSA-N	236.355	3.099	50	1	BGGF	
CC1=C(C=O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@@H]2C=O	4098270	VQXZGZPEZBQXFZ-NGFQHRJXSA-N	234.339	3.019	50	1	BGGF	in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(C=O)=C2C1	14451396	JLCOMVDBEFCUQQ-ZLDLUXBVSA-N	234.339	3.019	50	1	BGGF	biogenic
COc1ccc2c(ccn2CCCN=C=S)c1	28826343	KASIOZOPRUOHAF-UHFFFAOYSA-N	246.335	3.143	50	1	BGGF	
N#C/C(=C\c1ccccn1)c1nc2ccccc2o1	40380080	SWGJCVDRRFTLLF-PKNBQFBNSA-N	247.257	3.287	50	1	BGGF	
Cc1ccc2cc(O)c(C(=O)Cl)cc2c1	169729295	JKEZZHTVVYGYLC-UHFFFAOYSA-N	220.655	3.233	50	1	BGGF	
C=C1CCC[C@]2(C)CC[C@](O)(C(=C)C=O)C[C@@H]12	15206533	VRDBEJGMTYROKE-RRFJBIMHSA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
C=C(C=O)[C@@H]1c2cocc2CC[C@@H]2[C@H]1C2(C)C	15221669	BOAIHAQBMDCHND-MGPQQGTHSA-N	230.307	3.337	50	1	BGGF	biogenic
Cc1cc(C)c2[nH]c(CBr)nc2c1	586972148	IGUQPSFHPYCANG-UHFFFAOYSA-N	239.116	3.075	50	1	BGGF	
Oc1cc2ccc(CBr)cc2o1	957562479	LEGYAIRLKHMDFC-UHFFFAOYSA-N	227.057	3.033	50	1	BGGF	
CSSc1[nH]c2ccccc2c1C=O	14591131	JQKITHVTQXKSJX-UHFFFAOYSA-N	223.322	3.351	50	1	BGGF	biogenic
C/C1=C\CCC/C(C=O)=C\[C@H]2[C@H](CC1)[C@@]2(C)CO	238763065	IVBNTCDNNVFSFX-LHGZFWMISA-N	248.366	3.267	50	1	BGGF	
CC(C)[C@@H]1CC[C@]2(C)C(=O)CC=C(C=O)[C@H]2C1	2356477990	OTCJRUMMBHXDRS-KYOSRNDESA-N	234.339	3.163	50	1	BGGF	
C=C[C@H]1CCC(=C)[C@H]2CCC(C=O)=C[C@@H]21	96328731	CYPSKZONDWFFBC-BFHYXJOUSA-N	202.297	3.290	50	1	BGGF	
CC[C@@H](C)[C@H](C)[C@@H](C#N)O[Si](C)(C)C	169975390	LUEPSNHHPYJVCB-OUAUKWLOSA-N	213.397	3.412	50	1	BGGF	
CC1(C)[C@@H]2C=C(C=O)C[C@@H]3O[C@@]3(C)CCC[C@H]21	2356702967	FSJLFSAGQWYUAY-CXTNEJHOSA-N	234.339	3.115	50	1	BGGF	
C=CCSS[C@@H](CC)[S@](=O)CCC	14679976	KMCDWQRCCFTFPU-RNCFNFMXSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
O=[N+]([O-])c1ccc([C@H]2C[C@@H](Cl)CCO2)cc1	40565872	BKSZARVOEZUIDU-GXSJLCMTSA-N	241.674	3.054	50	1	BGGF	
N#CSCCCc1c[nH]c2ccc(F)cc12	95603618	WGHKFOJIVPDDAM-UHFFFAOYSA-N	234.299	3.454	50	1	BGGF	
CC[C@@H](C)SSc1nc2ccncc2[nH]1	95593539	TWNKNMZDHRKYMV-SSDOTTSWSA-N	239.369	3.497	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@@H]2C1	15208287	HDDABOTZPHIREX-IPYPFGDCSA-N	236.355	3.099	50	1	BGGF	biogenic
CC1=CCCC(C=O)=C[C@@H]2[C@H](CC1)[C@]2(C)C=O	2356592893	OFKLAVXSYQQBAY-ZNMIVQPWSA-N	232.323	3.083	50	1	BGGF	
O=C/C=C/C=C/CCCCCCCC(=O)O	14620332	XHDHWGKEDVWKAN-ONNLMXTPSA-N	224.300	3.113	50	1	BGGF	endogenous,in-man
C=CCSSc1ccccc1C(=O)OC	135711537	VKQTXGWVTCZGIN-UHFFFAOYSA-N	240.349	3.400	50	1	BGGF	
O=CC(=C[C@H](O)c1ccccc1)c1ccccc1	2356380472	HXDGSSOTYFXGTR-INIZCTEOSA-N	238.286	3.003	50	1	BGGF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)CCCC(C=O)=C2C1	14451906	GPVMEUAENVXBFP-NHYWBVRUSA-N	248.322	3.113	50	1	BGGF	biogenic
CCCOC(C)(OCCC)C(Cl)Cl	103201649	WZFVBQBJBSFFCF-UHFFFAOYSA-N	229.147	3.360	50	1	BGGF	
CC1=CCCC(C=O)=C[C@@H]2[C@H](CC1)[C@@]2(C)C=O	2356592892	OFKLAVXSYQQBAY-RRFJBIMHSA-N	232.323	3.083	50	1	BGGF	
CC(C=O)=C1CC[C@]1(C)[C@@H]1CC(C)(C)C[C@@H]1O	2356383153	BVAPVRAKWPURIO-IPYPFGDCSA-N	236.355	3.099	50	1	BGGF	
CC1(C)CCC[C@]2(C)C(C=O)=C(CO)CC[C@@H]12	2356340769	XQLANZDJEDVQJK-DZGCQCFKSA-N	236.355	3.101	50	1	BGGF	
CC1=CC=C(C=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1	40424187	MUUBMFMHSVWSJI-AWEZNQCLSA-N	243.262	3.154	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@@H]1CCC[C@@H](C)[C@H]1C	64498977	TZAJXHDAYHEIGN-GPCCPHFNSA-N	244.338	3.007	50	1	BGGF	
C=C(C)[C@@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@H]21	95912085	PCZBIBVQEWVBFK-ILXRZTDVSA-N	234.339	3.019	50	1	BGGF	biogenic,in-vitro
C[C@H]1CC=C2C(=C1C=O)[C@@](C)(C=O)CC2(C)C	13378832	CFAMAVBUWMXYLX-ZUZCIYMTSA-N	232.323	3.083	50	1	BGGF	biogenic
CC(C)C1=CC2=C(C=O)C[C@H](O)C[C@@]2(C)CC1	14451406	HKIJSJGUDJGJKU-DZGCQCFKSA-N	234.339	3.019	50	1	BGGF	biogenic
C/C=C/[S@](=O)[C@H](CC)SSC	14590148	RJQFKDCPAKLDFD-GOLOPQTOSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
C=CC[S@@](=O)[C@@H](CC)SSCCC	14680326	RXTXDUPUPZPPTO-ZANVPECISA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
CC1(C)C[C@@H]2/C(C=O)=C/C=C[C@@]3(C)CC[C@]21O3	238740682	FJYYNRLYIYGEOY-OSMKXKNJSA-N	232.323	3.036	50	1	BGGF	
C/C(C=O)=C\CC[C@]1(C)[C@@H](O)[C@@]2(C)CC[C@@H]1C2	238753932	HRZKVQKIMQDZTD-SHBGHNRVSA-N	236.355	3.099	50	1	BGGF	
S=C=Nc1cc2c3ccccc3nc-2c[nH]1	100660556	IINVUOUPVKEBFS-UHFFFAOYSA-N	225.276	3.402	50	1	BGGF	in-vivo
C/C=C/SS[C@@H](CC)[S@](C)=O	14593742	MKOPLMYOMZFPLE-GOLOPQTOSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
CC(C)OP(=O)(CCl)OC(C)C	1694642	RRUMQPNMIBQQTP-UHFFFAOYSA-N	214.629	3.226	50	1	BGGF	biogenic
C1CCC2(CC1)COC1(CCCCC1)OO2	44069717	KILHQODHMCOVFP-UHFFFAOYSA-N	226.316	3.328	50	1	BGGF	
CC(C=O)=CCC[C@@H](C)[C@H]1CCC(C)=CC1=O	2356462032	CNPHVDOJCOUUFU-ZIAGYGMSSA-N	234.339	3.473	50	1	BGGF	
C[C@H](Cl)C(=O)c1coc2cc(C#N)ccc12	587277975	JNDNXLBPYDIZJF-ZETCQYMHSA-N	233.654	3.114	50	1	BGGF	
CC1(C)[C@H]2C=C(C=O)C[C@H]3O[C@@]3(C)CCC[C@H]21	2356702966	FSJLFSAGQWYUAY-COMQUAJESA-N	234.339	3.115	50	1	BGGF	
C=CCSS/C=C\C[S@@](=O)CCC	40823075	UZTZDHUHVFCPSI-SCXUMTSISA-N	236.427	3.226	50	1	BGGF	
C/C(=C\CC/C(=C/CCl)CCl)CO	136404916	VRFLEDGVVLKEQH-AWTZEJBTSA-N	223.143	3.109	50	1	BGGF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C=O)CC[C@H]2O)C1	2356499031	PKXNULNZNJXNQF-KCPJHIHWSA-N	234.339	3.019	50	1	BGGF	
C=C(C=O)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)C1	14619295	FMPPGODTDPKBOG-ZOWXZIJZSA-N	232.323	3.083	50	1	BGGF	biogenic
CC(C=O)=C1C=C2[C@H](C)CC[C@@H](O)[C@@]2(C)CC1	2356475797	QATFWOVEOOADOD-KMUNFCNLSA-N	234.339	3.019	50	1	BGGF	
N#C/C(=C/c1ccc(O)cc1)c1ccc(O)cc1	17327767	UAUCPJKNJJZFOE-LCYFTJDESA-N	237.258	3.162	50	1	BGGF	
C=C[C@H]1CCC(=C)[C@H]2CC=C(C=O)C[C@@H]21	85989859	FBMVYEDYYUAYIR-BFHYXJOUSA-N	202.297	3.290	50	1	BGGF	
CC(C)c1ccc(C(=O)CCl)cc1[N+](=O)[O-]	1857771401	FJOHPMKCOMZPDW-UHFFFAOYSA-N	241.674	3.140	50	1	BGGF	
CCOc1c(CCl)[nH]c2cc(F)ccc12	587632704	IIMWIKOFOYORSN-UHFFFAOYSA-N	227.666	3.445	50	1	BGGF	
CC(C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=O	2356657940	YMYPOEDCYSNBAO-ZDUSSCGKSA-N	234.339	3.185	50	1	BGGF	
CC(C)(O)[C@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	2356408032	SCCOQHKNZRQCGD-SWLSCSKDSA-N	236.355	3.243	50	1	BGGF	
C=C(C)C=Cc1cc(C=CC=O)ccc1O	2356656243	GFLZFKGDQSNGOY-UHFFFAOYSA-N	214.264	3.194	50	1	BGGF	
C=C(C#N)[C@@H](O)c1c(Cl)cccc1Cl	299840546	VJFQLMKBSVUGNI-SNVBAGLBSA-N	228.078	3.107	50	1	BGGF	
ClC1=C[C@H](Cl)C(Cl)=C[C@@H]1Cl	896304	HKAJKOBDBFGGIU-DZSWIPIPSA-N	217.910	3.460	50	1	BGGF	in-vitro
C[C@]1(CC2CCCC2)C[C@]2(C)CCO[C@@H]2OO1	72113045	VODRVYQCQRJQLF-RDBSUJKOSA-N	240.343	3.430	50	1	BGGF	
C=C[CH]SSC=CC[S@@](=O)CC=C	2356332413	CYXFMBBDKSDMQK-ZDUSSCGKSA-N	233.403	3.164	50	1	BGGF	
CC(C=O)=C1C=C2[C@H](C)CC[C@H](O)[C@]2(C)CC1	2356475800	QATFWOVEOOADOD-WKPIXPDZSA-N	234.339	3.019	50	1	BGGF	
C=CCP(=O)(CC=C)C(Cl)Cl	1644270	YJYRCSCBBVCSES-UHFFFAOYSA-N	213.044	3.483	50	1	BGGF	
C=C(C#N)[C@H](O)c1c(Cl)cccc1Cl	299840545	VJFQLMKBSVUGNI-JTQLQIEISA-N	228.078	3.107	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@H]2C1	28464581	FHPXJWFFZWENFZ-LXTVHRRPSA-N	236.355	3.099	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@H]2C1	2356288141	XCYWHSCRYQNUBR-BPLDGKMQSA-N	232.323	3.083	50	1	BGGF	
CC(C)[C@@H]1CCC(=O)[C@@]2(C)CCC(C=O)=C[C@H]12	2356378086	VKUYCCPIQATDME-GUTXKFCHSA-N	234.339	3.163	50	1	BGGF	
O=C/C(=C/[C@@H](O)c1ccccc1)c1ccccc1	14448990	HXDGSSOTYFXGTR-UVQBRAAOSA-N	238.286	3.003	50	1	BGGF	
COCC[C@@]1(C)C[C@@]2(CCC[C@@H](C)C2)OO1	169369036	BCTWYIGYLPUAMS-AGIUHOORSA-N	228.332	3.082	50	1	BGGF	
CC(C=O)=CCC[C@@H](C)[C@@H]1CCC(C)=CC1=O	2356462030	CNPHVDOJCOUUFU-KGLIPLIRSA-N	234.339	3.473	50	1	BGGF	
C[C@@H]1CC[C@]2(C)[C@@H](C)C(=CC=O)C(=O)C[C@]12C	2356512091	UTBNMEBYMCRASO-BAESOJJISA-N	234.339	3.163	50	1	BGGF	
ClC[C@@H]1CCC(c2ccc3c(c2)CCC3)=NO1	40913949	BAUSSBHVLFZEMN-ZDUSSCGKSA-N	249.741	3.297	50	1	BGGF	
CCc1ccccc1[C@@H]1C[C@]2(C)CCO[C@@H]2OO1	72114411	LPWYAAIFNPRQRD-ZNMIVQPWSA-N	248.322	3.395	50	1	BGGF	
CC(C=O)=C1C=C2[C@H](C)CC[C@H](O)[C@@]2(C)CC1	2356475798	QATFWOVEOOADOD-ONERCXAPSA-N	234.339	3.019	50	1	BGGF	
C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C=O)C[C@@H]12	85756936	VRDBEJGMTYROKE-ZNMIVQPWSA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
CC=CSS[C@@H](CC)[S@@](C)=O	2356595575	MKOPLMYOMZFPLE-RDDDGLTNSA-N	210.389	3.016	50	1	BGGF	
CCc1nc(-c2ccc(N=C=S)cc2)no1	28242208	JEZAGZHQVFLZHJ-UHFFFAOYSA-N	231.280	3.033	50	1	BGGF	
CC(C)[C@@H]1CC[C@]2(C)C(=O)CCC(C=O)=C[C@H]12	14455705	VYPYFZUEGQREKP-GUTXKFCHSA-N	234.339	3.163	50	1	BGGF	biogenic
Cc1c(CCCl)[nH]c2cccc(F)c12	587633066	QBNJCBHWJTWMFX-UHFFFAOYSA-N	211.667	3.397	50	1	BGGF	
C[C@@]12CCO[C@@H]1OO[C@](C)(CC1CCCC1)C2	72113046	VODRVYQCQRJQLF-HZSPNIEDSA-N	240.343	3.430	50	1	BGGF	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C=O)CC[C@@H]2O)C1	2356499032	PKXNULNZNJXNQF-UGFHNGPFSA-N	234.339	3.019	50	1	BGGF	
C=C(C)[C@H]1CC[C@@]2(C)C(=C(C=O)CC[C@@H]2O)C1	238737633	PKXNULNZNJXNQF-CQDKDKBSSA-N	234.339	3.019	50	1	BGGF	
C[C@H]1CC[C@H](Cl)C[C@H]1C(=O)OC(C)(C)C	100043544	UQDSRQPGOSENJX-LPEHRKFASA-N	232.751	3.372	50	1	BGGF	
Cc1c(CCCl)[nH]c2cc([N+](=O)[O-])ccc12	587644725	LKSPWAZXGHGXLS-UHFFFAOYSA-N	238.674	3.166	50	1	BGGF	
CC1=C(C=O)[C@@H]2[C@@H](C(C)C)CC[C@]1(C)[C@@H]2C=O	100899640	VQXZGZPEZBQXFZ-RZFFKMDDSA-N	234.339	3.019	50	1	BGGF	in-vitro
CC1(C)[C@@H]2/C=C(/C=O)CC[C@H]3O[C@]3(C)CC[C@H]21	136806329	ZWFIFCRKFITASO-KDXTWHERSA-N	234.339	3.115	50	1	BGGF	
CC1(C)[C@H]2/C=C(/C=O)CC[C@H]3O[C@]3(C)CC[C@H]21	15152786	ZWFIFCRKFITASO-IVYHSSSVSA-N	234.339	3.115	50	1	BGGF	biogenic,in-vitro
C[C@@H]1CC[C@]2(C)[C@@H](C)C(=CC=O)C(=O)C[C@@]12C	2356512093	UTBNMEBYMCRASO-BVIHXZOGSA-N	234.339	3.163	50	1	BGGF	
Cc1cc2[nH]c([C@H](Cl)CCl)nc2c(C)n1	587008563	PMBXHKNCYWHLEO-SSDOTTSWSA-N	244.125	3.093	50	1	BGGF	
CC1=CCCCC(C=O)=C[C@@H]2[C@@H](CC1)[C@@]2(C)CO	2356775175	IVBNTCDNNVFSFX-BZUAXINKSA-N	248.366	3.267	50	1	BGGF	
CC1(C)CCC[C@@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	5762254	AZJUJOFIHHNCSV-NFAWXSAZSA-N	234.339	3.163	50	1	BGGF	biogenic,in-vitro
CC(C=O)=CC[C@@H]1C(=O)[C@@H](C(C)C)CC[C@H]1C	2356443840	ANNXGWUSDOUWBS-MCIONIFRSA-N	236.355	3.409	50	1	BGGF	
COc1ccc(/C(C#N)=C/c2ccc[nH]2)cc1	40587794	FKJNGXZMCUCURB-FMIVXFBMSA-N	224.263	3.087	50	1	BGGF	
C=C1CCC=C(C=O)CC[C@@H](C(=C)C)C[C@@H]1O	2356506421	BXRKDZYURAWVMC-CABCVRRESA-N	234.339	3.185	50	1	BGGF	
N#C/C(=C\c1c[nH]c2ncccc12)c1cccnc1	21979	BNGADPMEWZDXHD-KPKJPENVSA-N	246.273	3.022	50	1	BGGF	
CCCN(CCC)C1CCC(=C(C#N)C#N)CC1	13805533	FGVSZVRUGNMGKP-UHFFFAOYSA-N	245.370	3.395	50	1	BGGF	in-vivo
CNCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2Cl	101263466	VGQNATXTKJMSEY-ZTXIBQBTSA-N	227.779	3.030	50	1	BGGF	
C/C(C=O)=C1\C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	14619289	RTLBUBUPMGCBRN-SUCFZWDQSA-N	232.323	3.227	50	1	BGGF	
COc1ccccc1/C(C#N)=C/c1ccc[nH]1	35994112	NZVJAOCCSQRLEG-PKNBQFBNSA-N	224.263	3.087	50	1	BGGF	
CC[C@H](C)SSC=CCOC(C)=O	2356437988	OBTLIIWDBNVTPC-QMMMGPOBSA-N	220.359	3.243	50	1	BGGF	
C=C(C)[C@@H]1CC[C@H](C)[C@H]1CC=C(C=O)CCO	2356690791	LCZZFSWOCAYWFY-AEGPPILISA-N	236.355	3.123	50	1	BGGF	
CC(C)=CCC[C@](C)(O)[C@H]1CC=C(C=O)CC1	13377288	ZNAQPVISWOZOCF-GJZGRUSLSA-N	236.355	3.409	50	1	BGGF	biogenic
C=C(C=O)[C@@H]1c2cocc2CC[C@H]2[C@H]1C2(C)C	15221672	BOAIHAQBMDCHND-BFHYXJOUSA-N	230.307	3.337	50	1	BGGF	biogenic
Cc1ccc(C2=NO[C@@H](CCl)CC2)cc1C	40914180	ICTMLFADINYLFU-GFCCVEGCSA-N	237.730	3.425	50	1	BGGF	
O=C(c1coc2ccccc12)[C@@H](Cl)CCl	587280793	BBRIMJRKBQURKM-VIFPVBQESA-N	243.089	3.462	50	1	BGGF	
C=C(CO[Si](C)(C)C(C)(C)C)C(C)=O	195452325	AJZPQWIBTBMING-UHFFFAOYSA-N	214.381	3.153	50	1	BGGF	
C1SCSSCSS1	14649393	QFHGOPGLIADNQA-UHFFFAOYSA-N	202.416	3.369	50	1	BGGF	endogenous,in-man
C=C1C(C)=C(C#N)C(=O)N1c1cccc(Cl)c1	64394183	JUKOAPCWWOOOSX-UHFFFAOYSA-N	244.681	3.040	50	1	BGGF	
C1CO[C@H](OOC23CC4CC(CC(C4)C2)C3)C1	95556675	OFEBAWDMTLDPGL-JEFIIJIESA-N	238.327	3.040	50	1	BGGF	
CC(C=O)=CCC[C@H](C)[C@H]1CCC(C)=CC1=O	2356462031	CNPHVDOJCOUUFU-UONOGXRCSA-N	234.339	3.473	50	1	BGGF	
COc1cccc2nc([C@H](Cl)CCl)[nH]c12	587009274	ZCTAGJIWBTUFLG-ZCFIWIBFSA-N	245.109	3.090	50	1	BGGF	
CC(C)(C)/C(O)=C(/C#N)c1nc2ccccc2[nH]1	102535241	IUBYVTZBUZYMMG-FMIVXFBMSA-N	241.294	3.402	50	1	BGGF	
CC=CSS[C@@H](CC)[S@](C)=O	2356595574	MKOPLMYOMZFPLE-HQJQHLMTSA-N	210.389	3.016	50	1	BGGF	
N#CSCc1ccc(-n2cccc2)cc1	1772609947	RKSIJTFKUONFKB-UHFFFAOYSA-N	214.293	3.192	50	1	BGGF	
CCCC[C@@]1(C)C[C@@](C)(OCCC)OO1	95575839	TXJDMDSFBIHKFN-RYUDHWBXSA-N	216.321	3.430	50	1	BGGF	
Cc1ccc(NC(=O)NN=C2CCCCC2)cc1	103172899	NJJJJEKLQQGYNZ-UHFFFAOYSA-N	245.326	3.437	50	1	BGGF	
C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C	2356598635	VWNHQSZSDVTWOO-OSAQELSMSA-N	232.323	3.083	50	1	BGGF	
CC(C)[C@@H]1CC[C@]2(C)C(=O)CC=C(C=O)[C@@H]2C1	2356477992	OTCJRUMMBHXDRS-ZLDLUXBVSA-N	234.339	3.163	50	1	BGGF	
CCN(CC)[P@](=O)(Cl)Oc1ccco1	103292702	WSMFXYJVXXAKFX-AWEZNQCLSA-N	237.623	3.347	50	1	BGGF	
CC1=C(C=O)[C@@H]2[C@H](C=O)[C@@]1(C)CC[C@@H]2C(C)C	34582470	VQXZGZPEZBQXFZ-BEAPCOKYSA-N	234.339	3.019	50	1	BGGF	
Cc1c(CCCl)[nH]c2cccc([N+](=O)[O-])c12	587644947	ROOUMVWKPXGSMP-UHFFFAOYSA-N	238.674	3.166	50	1	BGGF	
C[C@H]1CC=C2C(=C1C=O)[C@](C)(C=O)CC2(C)C	13378834	CFAMAVBUWMXYLX-BONVTDFDSA-N	232.323	3.083	50	1	BGGF	biogenic
C=CCSS[C@@H](CC)[S@@](=O)CC=C	14679936	SNOBYLKVQZUQSL-NOZJJQNGSA-N	236.427	3.225	50	1	BGGF	endogenous,in-man
C/C1=C\CC/C(C=O)=C\[C@H]2C[C@]2(C)[C@@H](O)CC1	103561774	HLMCIXCJYXTZPQ-BVZXDYBUSA-N	234.339	3.019	50	1	BGGF	biogenic,in-vitro
N#C/C(C1=NCCCCC1)=C(/O)c1ccccc1	101468035	XOFDLIYIUJQTBA-SQFISAMPSA-N	240.306	3.494	50	1	BGGF	
COc1cc(/C=C/C=O)ccc1OCC=C(C)C	15113304	GOMATZWZDPFPIR-SNAWJCMRSA-N	246.306	3.252	50	1	BGGF	
C=C1CCCC(C=O)=C[C@@H]2C[C@]2(C)[C@@H](O)CC1	2356423849	MABVSCQSMXZRMB-ILXRZTDVSA-N	234.339	3.019	50	1	BGGF	
CC1=CCCC(C=O)=C[C@H](O)CC(C)=CCC1	2356638304	ZHBYOYWMNXDEEV-OAHLLOKOSA-N	234.339	3.329	50	1	BGGF	
C=C(C=O)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1	14619294	FMPPGODTDPKBOG-JMSVASOKSA-N	232.323	3.083	50	1	BGGF	biogenic
CCCCCCCC[C@H](OC)OOC	43598820	NPVGYRMQNBEBES-LLVKDONJSA-N	204.310	3.288	50	1	BGGF	
Cc1ccc(C)c2[nH]c(CBr)nc12	586972129	HJEUYXSQRQEWSE-UHFFFAOYSA-N	239.116	3.075	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@H]2C1	2356288143	XCYWHSCRYQNUBR-YUELXQCFSA-N	232.323	3.083	50	1	BGGF	
N#C/C(=C\c1ccccc1)c1nc2cnccc2[nH]1	587188269	OUXYXLJDKLTFCA-XYOKQWHBSA-N	246.273	3.022	50	1	BGGF	
C=C1CCCC(C)(C)[C@@H]1CC=C(C=O)CC=O	2356517160	ZFRIDJRYKJPLSS-CQSZACIVSA-N	234.339	3.473	50	1	BGGF	
Cc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644040	LMVLYCXARJIGDU-UHFFFAOYSA-N	224.647	3.123	50	1	BGGF	
CC(C)C1=CC2=C(C=O)C[C@H](O)C[C@]2(C)CC1	14451410	HKIJSJGUDJGJKU-ZFWWWQNUSA-N	234.339	3.019	50	1	BGGF	biogenic
COc1ccc(Cl)cc1C#C/C=C(\C)C#N	587900777	VDSHOHXMJPXFRA-ONNFQVAWSA-N	231.682	3.170	50	1	BGGF	
C=C1CC/C=C(/C=O)CC[C@H](C(=C)C)C[C@@H]1O	14453287	BXRKDZYURAWVMC-MXSUSHOISA-N	234.339	3.185	50	1	BGGF	
CC[C@@H](C)SSC/C=C/[S@](C)=O	38293769	MRLXFQWCSNFUCF-HGDNSPPFSA-N	224.416	3.059	50	1	BGGF	biogenic,in-vitro
CC(C=O)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@@H]1O	2356458405	LOASZGGVHRACQA-KKUMJFAQSA-N	236.355	3.265	50	1	BGGF	
CC(C)=C(c1ccccc1)N(C)C(=O)CCl	103188237	ZJDRKTMCHBUQNS-UHFFFAOYSA-N	237.730	3.135	50	1	BGGF	
CC1(C)[C@@H]2C=C(C=O)CC[C@H]3O[C@@]3(C)CC[C@H]21	2356467686	ZWFIFCRKFITASO-BHPKHCPMSA-N	234.339	3.115	50	1	BGGF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2CCl	963117620	XJGRRYKXFXHAGG-DGCLKSJQSA-N	239.721	3.126	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@]2(C)CCCC(C=O)=C2C1	2356408031	SCCOQHKNZRQCGD-DOMZBBRYSA-N	236.355	3.243	50	1	BGGF	
Cc1[nH]c2cc(F)ccc2c1CCCl	587633119	SNIHVSOQVUYBPI-UHFFFAOYSA-N	211.667	3.397	50	1	BGGF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2CCl	963117621	XJGRRYKXFXHAGG-WCQYABFASA-N	239.721	3.126	50	1	BGGF	
CC(C=O)=C1C[C@]2(C)C(=CC1=O)CCC[C@H]2C	2356446902	RTLBUBUPMGCBRN-ABAIWWIYSA-N	232.323	3.227	50	1	BGGF	
CC[C@@H](C)[C@H](C)[C@H](C#N)O[Si](C)(C)C	195162933	LUEPSNHHPYJVCB-VWYCJHECSA-N	213.397	3.412	50	1	BGGF	
C=C(C)[C@H]1OOC2(CCCC2)O[C@H]1C(C)C	43990437	QYSDALDSKFRDHW-NWDGAFQWSA-N	226.316	3.204	50	1	BGGF	
CC(C)=CCOc1ccc(C=CC=O)cc1	2356421230	ZVLTZSDVYKSYFP-UHFFFAOYSA-N	216.280	3.244	50	1	BGGF	
CC(C=O)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@]123	2356512532	WZFLXDPAHIAFNU-BTFPBAQTSA-N	234.339	3.115	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC(C=O)=CC[C@H]12	96903118	AHLZXJMYBAUIEQ-UMVBOHGHSA-N	236.355	3.099	50	1	BGGF	
CCc1ccccc1[C@H]1C[C@]2(C)CCO[C@@H]2OO1	72113321	LPWYAAIFNPRQRD-KFWWJZLASA-N	248.322	3.395	50	1	BGGF	
CC1(C)[C@H]2C=C(C=O)C[C@@H]3O[C@@]3(C)CCC[C@H]21	2356702968	FSJLFSAGQWYUAY-OSFYFWSMSA-N	234.339	3.115	50	1	BGGF	
CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)OC1=O	238752253	FWSGUXBRHFLVTR-DHZHZOJOSA-N	248.322	3.469	50	1	BGGF	
CC(C=O)=C[C@H]1C[C@@H](C)c2ccc(C)cc2O1	2356520666	VBAFCHJKGNHIHJ-OLZOCXBDSA-N	230.307	3.395	50	1	BGGF	
CCCCC1(CCCC)OOCCCOO1	43598431	SJTSDZUHSNZHBY-UHFFFAOYSA-N	232.320	3.363	50	1	BGGF	
CC1(C)C[C@@H]2C(C=O)=CC=C[C@@]3(C)CC[C@]21O3	85813279	FJYYNRLYIYGEOY-SNPRPXQTSA-N	232.323	3.036	50	1	BGGF	
CC1=C(C=O)[C@@H]2[C@H](C(C)C)CC[C@]1(C)[C@@H]2C=O	100899638	VQXZGZPEZBQXFZ-ATGSNQNLSA-N	234.339	3.019	50	1	BGGF	in-vitro
CC(C)=CCOc1ccc(/C=C/C=O)cc1	70455167	ZVLTZSDVYKSYFP-ONEGZZNKSA-N	216.280	3.244	50	1	BGGF	biogenic,in-vitro
COc1c(CCl)[nH]c2cccc(F)c12	587633073	QFLLLBTYGLMXIO-UHFFFAOYSA-N	213.639	3.054	50	1	BGGF	
CCC(CC)C[C@@]1(C)C[C@@H]2CCO[C@@H]2OO1	72113631	MLJUSMDUIZKSGQ-XQQFMLRXSA-N	228.332	3.286	50	1	BGGF	
CCCC[C@@]1(C)C[C@](C)(OCCC)OO1	95575841	TXJDMDSFBIHKFN-NWDGAFQWSA-N	216.321	3.430	50	1	BGGF	
CC(C=O)=CCC[C@@H](C)C1=CC=C(C=O)CC1	2356476813	KCFCMLPQPIYHGZ-CYBMUJFWSA-N	232.323	3.393	50	1	BGGF	
C=CCSS/C=C/C[S@@](=O)CCC	40834237	UZTZDHUHVFCPSI-VUDGCMKMSA-N	236.427	3.226	50	1	BGGF	
CC(C)C1=CC2=C(C=O)C[C@@H](O)C[C@@]2(C)CC1	14451404	HKIJSJGUDJGJKU-UKRRQHHQSA-N	234.339	3.019	50	1	BGGF	biogenic
S=C=NCCc1ccc(N=C=S)cc1	220635226	GXQQQNFRYCNYLL-UHFFFAOYSA-N	220.322	3.066	50	1	BGGF	
CC(C)=CC#CC(C)=CCC=C(C=O)CC=O	2356432950	QRFWLZGUPBROQW-UHFFFAOYSA-N	230.307	3.007	50	1	BGGF	
Cc1ccc2c(c1)O[C@]1(C)[C@@](C)(OO)CC[C@]21C	2356794229	HTZBFNSEJSHFNI-ILXRZTDVSA-N	248.322	3.446	50	1	BGGF	
CC/C(C)=N\NC(=O)Nc1c(C)cccc1C	28526573	UVDGAEKNBKSVLT-PTNGSMBKSA-N	233.315	3.211	50	1	BGGF	
CC(C)(C)C1CCC2(CC1)OOCCCOO2	43598447	DONLHXNVVRMZRQ-UHFFFAOYSA-N	244.331	3.219	50	1	BGGF	
CCCCCCCC=CC[C@H]1CC(=O)OC1=O	2356647767	GDXGTHFUAURIFL-LBPRGKRZSA-N	238.327	3.383	50	1	BGGF	
C=C(C=O)[C@@H]1C[C@]2(C)C(=CC1=O)CCC[C@H]2C	2356598637	VWNHQSZSDVTWOO-ZLDLUXBVSA-N	232.323	3.083	50	1	BGGF	
CC1(C)C=Cc2cc(/C=C/C=O)ccc2O1	29042349	OZWUFPPYUGAZIN-ONEGZZNKSA-N	214.264	3.083	50	1	BGGF	
CCCC[C@@]12CC[C@@]3(C)O[C@@]1(C)OO[C@@]2(C)O3	254093828	SKNSNURAOASJHH-KVVVAFMNSA-N	242.315	3.114	50	1	BGGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@](C)(O)[C@H]1C	2356700084	UVGODVKNNSVSPC-KKUMJFAQSA-N	236.355	3.265	50	1	BGGF	
C[C@@H]1/C(=C\C=O)C(=O)C[C@@]2(C)[C@H](C)CC[C@@]12C	95912764	UTBNMEBYMCRASO-CRNMJBKFSA-N	234.339	3.163	50	1	BGGF	biogenic,in-vitro
N#C/C(=C\c1ccc[nH]1)c1c(F)cccc1F	38276643	VQEJPXLYHSBKBI-VQHVLOKHSA-N	230.217	3.357	50	1	BGGF	
COCC[C@]1(C)C[C@@]2(CCC[C@@H](C)C2)OO1	44305316	BCTWYIGYLPUAMS-UPJWGTAASA-N	228.332	3.082	50	1	BGGF	
C=C[C@@]1(C)CCC=C(C[C@H](C)O)[C@H]1C(=C)C=O	14585081	YNDHZDUJGUCLCV-CFVMTHIKSA-N	234.339	3.041	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	14451582	VXHHPCDLITYJEK-DOMZBBRYSA-N	232.323	3.227	50	1	BGGF	biogenic
C=C1C(C)=C(C#N)C(=O)N1[C@H]1CCC[C@@H](C)[C@@H]1C	169370742	TZAJXHDAYHEIGN-BFVZDQMLSA-N	244.338	3.007	50	1	BGGF	
Cc1ccc2c(c1)O[C@@]1(C)[C@@]2(C)CC[C@@]1(C)OO	2356794235	HTZBFNSEJSHFNI-ZNMIVQPWSA-N	248.322	3.446	50	1	BGGF	
Cc1ccc(SSc2n[nH]c(C)n2)cc1	103212979	WEYYZZQXIWRLNU-UHFFFAOYSA-N	237.353	3.221	50	1	BGGF	
N#Cc1ccc2c(C(=O)CCCl)coc2c1	587278571	RLPKWMBUARFRHK-UHFFFAOYSA-N	233.654	3.116	50	1	BGGF	
C=C[C@@]1(C)CCC=C(C[C@@H](C)O)[C@H]1C(=C)C=O	14585079	YNDHZDUJGUCLCV-YUELXQCFSA-N	234.339	3.041	50	1	BGGF	biogenic,in-vitro
CC=CSS[C@H](CC)[S@@](C)=O	2356595576	MKOPLMYOMZFPLE-WRWORJQWSA-N	210.389	3.016	50	1	BGGF	
Fc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587009326	ZYXGBXSTUUAYEZ-LURJTMIESA-N	233.073	3.221	50	1	BGGF	
S=C=Nc1cc2c(cn1)Cc1ccccc1-2	40379601	KEVQOFOSEOEMLM-UHFFFAOYSA-N	224.288	3.387	50	1	BGGF	
C=CCOOSOCC=CSCC=C	2356795186	LSANSSIETPHXNK-UHFFFAOYSA-N	234.342	3.133	50	1	BGGF	
Cc1ccc(/C=C(\C#N)C(=O)c2ccc[nH]2)cc1	95590295	INTOUMJPGVKQRP-UKTHLTGXSA-N	236.274	3.113	50	1	BGGF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CC=C(C=O)[C@@H]2C1	238744563	OTCJRUMMBHXDRS-OSAQELSMSA-N	234.339	3.163	50	1	BGGF	
ClCc1cc2c3c(cccc3n1)CC2	587209671	VVJDGSQCFYFVBK-UHFFFAOYSA-N	203.672	3.072	50	1	BGGF	
CC(C=O)=C[C@H]1C[C@H](C)c2ccc(C)cc2O1	2356520668	VBAFCHJKGNHIHJ-STQMWFEESA-N	230.307	3.395	50	1	BGGF	
CC(C=O)=CCC[C@H](C)C1=CC=C(C=O)CC1	2356476815	KCFCMLPQPIYHGZ-ZDUSSCGKSA-N	232.323	3.393	50	1	BGGF	
COC/C=C(\CCl)CC/C=C(\C)COC	34304872	UOKXUTJQWNDORS-DEYHNVIJSA-N	232.751	3.171	50	1	BGGF	
Cc1ccc2c(c1)O[C@]1(C)[C@](C)(OO)CC[C@]21C	2356794231	HTZBFNSEJSHFNI-KFWWJZLASA-N	248.322	3.446	50	1	BGGF	
COOCCCCCCCCCCOOC	685935599	ZVZFKAXIDPEZML-UHFFFAOYSA-N	234.336	3.263	50	1	BGGF	biogenic,in-vitro
C=C(CO)[C@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	2356470964	MPIQRISIOKLHTG-SWLSCSKDSA-N	234.339	3.021	50	1	BGGF	
C=C(C)[C@H]1CCC(C=O)=CCCC(=C)[C@H](O)C1	2356506426	BXRKDZYURAWVMC-LSDHHAIUSA-N	234.339	3.185	50	1	BGGF	
C=CCSS[C@H](CC)[S@@](=O)CCC	14679974	KMCDWQRCCFTFPU-TVQRCGJNSA-N	238.443	3.449	50	1	BGGF	endogenous,in-man
COc1cccc2nc([C@@H](Cl)CCl)[nH]c12	587009272	ZCTAGJIWBTUFLG-LURJTMIESA-N	245.109	3.090	50	1	BGGF	
CC(C=O)=CC[C@@H]1C(=O)[C@H](C(C)C)CC[C@H]1C	2356443842	ANNXGWUSDOUWBS-RDBSUJKOSA-N	236.355	3.409	50	1	BGGF	
CCCCCCCC[C@@H](OC)OOC	43598818	NPVGYRMQNBEBES-NSHDSACASA-N	204.310	3.288	50	1	BGGF	
C=C1C[C@](CCCl)(c2ccccc2)OC1=O	1625335	AULAOEYNINYZJN-CYBMUJFWSA-N	236.698	3.014	50	1	BGGF	
Clc1ccc(SSc2nc[nH]n2)cc1	103211500	MXXULNMXUVXMMH-UHFFFAOYSA-N	243.744	3.258	50	1	BGGF	
CCCCCC=CCC#CC#CC=CC=O	2356405179	JPALUUYQBCVEEL-UHFFFAOYSA-N	214.308	3.275	50	1	BGGF	
C1=C(C23CC4CC(CC(C4)C2)C3)COOC1	44018488	SVUMJYGVLHXSRJ-UHFFFAOYSA-N	220.312	3.091	50	1	BGGF	
Cc1c(CCCl)[nH]c2cc(F)ccc12	587632660	GLYYHHNBGFQYEM-UHFFFAOYSA-N	211.667	3.397	50	1	BGGF	
C=CCN(C(=O)CCl)/C(=C/C)c1ccccc1	103186931	JSWDBEHTLPPXTF-YIXHJXPBSA-N	249.741	3.301	50	1	BGGF	
C[C@@H]1CCC=C(C=O)[C@]12CC[C@@H](C(C)(C)O)C2	14509771	OKBGEROEGQDLFK-JMSVASOKSA-N	236.355	3.099	50	1	BGGF	biogenic,in-vitro
C[C@H](Br)c1nc2cccc(F)c2[nH]1	587009007	QYTGIKIGFXSYEE-YFKPBYRVSA-N	243.079	3.158	50	1	BGGF	
Cc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587009243	YQHJYJWFQYMLDR-SSDOTTSWSA-N	229.110	3.390	50	1	BGGF	
COc1ccc(C(C#N)=Cc2cccnc2)cc1	2356312347	RQWSCDRFGHLEGJ-UHFFFAOYSA-N	236.274	3.154	50	1	BGGF	
C/C1=C\CC/C(C=O)=C\[C@@H](O)C/C(C)=C/CC1	205291366	ZHBYOYWMNXDEEV-YTAFXVJASA-N	234.339	3.329	50	1	BGGF	
CC(C=O)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@@]123	2356512534	WZFLXDPAHIAFNU-YTFOTSKYSA-N	234.339	3.115	50	1	BGGF	
C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(/C=O)CC1	15255471	DWSDJKIPKRTYMJ-HWZMCRNRSA-N	232.323	3.393	50	1	BGGF	
Cc1cccc2nc([C@H](C)Br)[nH]c12	587008998	QFLVDJJXXJKZJR-ZETCQYMHSA-N	239.116	3.327	50	1	BGGF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C=O)=C[C@@H]1O	2356392481	CZQMMJIFFWQLBH-CFVMTHIKSA-N	236.355	3.265	50	1	BGGF	
COc1cc(C=CC=O)ccc1OCC=C(C)C	2356463623	GOMATZWZDPFPIR-UHFFFAOYSA-N	246.306	3.252	50	1	BGGF	
C[C@@H]1C(=CC=O)C(=O)C[C@@]2(C)[C@H](C)CC[C@]12C	2356512095	UTBNMEBYMCRASO-FKGLVLAHSA-N	234.339	3.163	50	1	BGGF	
Cc1cc2[nH]c([C@@H](Cl)CCl)nc2c(C)n1	587008578	PMBXHKNCYWHLEO-ZETCQYMHSA-N	244.125	3.093	50	1	BGGF	
C=C1CCCC(C)(C)[C@H]1CC=C(C=O)CC=O	2356517159	ZFRIDJRYKJPLSS-AWEZNQCLSA-N	234.339	3.473	50	1	BGGF	
C=C(C=O)[C@@H]1C(=O)CCC2=CCC[C@@H](C)[C@]21C	2356785966	YGELVBNLCVCAOS-KCPJHIHWSA-N	232.323	3.083	50	1	BGGF	
c1ccc([C@H]2OO[C@H](c3ccccc3)OO2)cc1	253695134	YKVVUUIZTXGPQL-HDJSIYSDSA-N	244.246	3.294	50	1	BGGF	
C=C(C)[C@@H](CC/C(=C/COC)CCl)OC	13386377	HWENJRZDIBBPNI-SEVUFMINSA-N	232.751	3.169	50	1	BGGF	
C=C(C)[C@H]1CCC(C=O)=C2CC(=O)C(C)=C2C1	14454425	HIQKUIKVCRGNBQ-NSHDSACASA-N	230.307	3.147	50	1	BGGF	biogenic
CC1(C)CCC[C@@]2(C)O[C@]3(C)CC[C@]12OO3	43427228	OEVVGHKJDAVVQT-AGIUHOORSA-N	226.316	3.182	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@H]2C1	523042455	XCYWHSCRYQNUBR-VHDGCEQUSA-N	232.323	3.083	50	1	BGGF	biogenic
CC(C=O)=CCC[C@H](C)[C@H]1CCC(C)=C[C@H]1O	2356458406	LOASZGGVHRACQA-RRFJBIMHSA-N	236.355	3.265	50	1	BGGF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CC=C(C=O)[C@H]2C1	2356477991	OTCJRUMMBHXDRS-UXIGCNINSA-N	234.339	3.163	50	1	BGGF	
O=C(Cl)C1(Cc2ccccc2)CCC1	34625657	VHLJEKKALWJKGI-UHFFFAOYSA-N	208.688	3.165	50	1	BGGF	
CO[C@]1(c2ccccc2)C=CC2(CCCC2)OO1	38158547	RHJDKPLFCCEEHS-OAHLLOKOSA-N	246.306	3.317	50	1	BGGF	
CCCSS/C=C/C[S@](=O)CCC	73198593	MEFDUIXKJSVFJJ-IYNGYCSASA-N	238.443	3.450	50	1	BGGF	
CC(C)(O)[C@H]1C=C2C(C=O)=CCC[C@]2(C)CC1	205662537	MGSBZASXLQIZDP-IUODEOHRSA-N	234.339	3.019	50	1	BGGF	
CC(C)[C@]12CC[C@@]3(C)CC=C(C=O)CC[C@@]31O2	14956074	ADQAOLOAIMXAQN-RBSFLKMASA-N	234.339	3.260	50	1	BGGF	biogenic
CC1=C(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O	214307745	JULZZWXTOLKPHJ-KCQAQPDRSA-N	236.355	3.099	50	1	BGGF	
CC1(C)[C@@H]2/C=C(/C=O)CC[C@@H]3O[C@@]3(C)CC[C@@H]21	169557464	ZWFIFCRKFITASO-BTUCRWTDSA-N	234.339	3.115	50	1	BGGF	
C[C@@H]1CCC=C(C=O)[C@@]12CC[C@H](C(C)(C)O)C2	6030786	OKBGEROEGQDLFK-TYNCELHUSA-N	236.355	3.099	50	1	BGGF	biogenic,in-vitro
CCCC/C=C/C=C/C#CC#C/C=C/C=O	238772207	YPZFJPARESIZMU-SUBUJXTGSA-N	212.292	3.051	50	1	BGGF	
CC(C=O)=C1CC[C@]1(C)[C@@H]1CC(C)(C)C[C@H]1O	2356383154	BVAPVRAKWPURIO-NFAWXSAZSA-N	236.355	3.099	50	1	BGGF	
COc1cc(C=CC=O)cc(CC=C(C)C)c1O	2356432244	UXKPNBZMMBPABK-UHFFFAOYSA-N	246.306	3.122	50	1	BGGF	
C/C1=C\CCC/C(C=O)=C\[C@H]2[C@@H](CC1)[C@@]2(C)CO	103561762	IVBNTCDNNVFSFX-WOIIQPPQSA-N	248.366	3.267	50	1	BGGF	biogenic,in-vitro
C/C=C/SS[C@H](CC)[S@](C)=O	14593741	MKOPLMYOMZFPLE-WKWKMJHLSA-N	210.389	3.016	50	1	BGGF	endogenous,in-man
C=C(c1ccccc1)[C@H]1CCOC(C)(C)OO1	43620326	YGVDUFMVBSMLGI-CYBMUJFWSA-N	234.295	3.173	50	1	BGGF	
CCCCC=CC=CC#CC#CC=CC=O	2356596972	YPZFJPARESIZMU-UHFFFAOYSA-N	212.292	3.051	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@H]1CCC[C@@H](C)[C@H]1C	64498973	TZAJXHDAYHEIGN-RULNRJAQSA-N	244.338	3.007	50	1	BGGF	
CC[C@H](C)SSCC=C[S@@](C)=O	2356546520	MRLXFQWCSNFUCF-QPUJVOFHSA-N	224.416	3.059	50	1	BGGF	
CC(C)=CCCC(C)=CCC1=C(C)C(=O)OC1=O	2356452125	FWSGUXBRHFLVTR-UHFFFAOYSA-N	248.322	3.469	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@@H]1CCC[C@H](C)[C@H]1C	64498978	TZAJXHDAYHEIGN-IMSIIYSGSA-N	244.338	3.007	50	1	BGGF	
C/C(C=O)=C\[C@@H]1CC[C@@H](C)[C@H]2CC[C@]3(C)O[C@]123	140962614	WZFLXDPAHIAFNU-STPATLDNSA-N	234.339	3.115	50	1	BGGF	
O=c1ccc2cc3cc(CCl)oc3cc2o1	34117632	QPXSLOMLQRRQPB-UHFFFAOYSA-N	234.638	3.278	50	1	BGGF	
CC1(C)CCC[C@]2(C)C(C=O)=C(CO)CC[C@H]12	2356340771	XQLANZDJEDVQJK-UKRRQHHQSA-N	236.355	3.101	50	1	BGGF	
O=C(Cl)[C@@]12CCC[C@H]3C[C@@H](CC[C@H]31)C2	299849326	JDPDOJANXKNMKG-DTHBNOIPSA-N	212.720	3.358	50	1	BGGF	
Cc1nc2cccc3c2c(c1CCCl)CC3	587209076	IPLHXTOYJPOBBX-UHFFFAOYSA-N	231.726	3.423	50	1	BGGF	
CC1(C)[C@H]2C=C(C=O)CC[C@H]3O[C@]3(C)CC[C@H]21	255287934	ZWFIFCRKFITASO-QVHKTLOISA-N	234.339	3.115	50	1	BGGF	
C[C@@H]1CC=C2C(=C1C=O)[C@](C)(C=O)CC2(C)C	13378833	CFAMAVBUWMXYLX-BMIGLBTASA-N	232.323	3.083	50	1	BGGF	biogenic
CC(C=O)=C[C@@H]1C[C@H](C)c2ccc(C)cc2O1	2356520667	VBAFCHJKGNHIHJ-QWHCGFSZSA-N	230.307	3.395	50	1	BGGF	
C=C(CC/C=C(\C)C(=O)O)[C@H]1CC=C(C=O)CC1	238753280	PVVVTFHRBLVGBX-CLUXPMKYSA-N	248.322	3.279	50	1	BGGF	
CC(C=O)=C1CC[C@]1(C)[C@H]1CC(C)(C)C[C@H]1O	2356383152	BVAPVRAKWPURIO-GUTXKFCHSA-N	236.355	3.099	50	1	BGGF	
CCc1[nH]c2cc([N+](=O)[O-])ccc2c1CCl	587645119	WLFHDVVZWLDWHJ-UHFFFAOYSA-N	238.674	3.377	50	1	BGGF	
CCCSSC(=S)N(CC)CC	1857654057	TXEMAQVLGDXYKL-UHFFFAOYSA-N	223.432	3.405	50	1	BGGF	
ClC1=C[C@@H](Cl)C(Cl)=C[C@@H]1Cl	62234493	HKAJKOBDBFGGIU-MYNUVTBMSA-N	217.910	3.460	50	1	BGGF	in-vitro
C=CCOc1ccc(/C=C/C(=O)Cl)cc1	60082330	GMGDWKXMZIWBMD-VMPITWQZSA-N	222.671	3.030	50	1	BGGF	biogenic
C=C1CCC[C@]2(C)CC[C@](O)(C(=C)C=O)C[C@H]12	15206538	VRDBEJGMTYROKE-RBSFLKMASA-N	234.339	3.019	50	1	BGGF	endogenous,in-man
ClC[C@@H](Cl)c1nc2ccccc2[nH]1	587007411	DBURRDYGZIASQZ-ZCFIWIBFSA-N	215.083	3.082	50	1	BGGF	
CCCC[C@]1(C)C[C@](C)(OCCC)OO1	95575840	TXJDMDSFBIHKFN-VXGBXAGGSA-N	216.321	3.430	50	1	BGGF	
CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C=O)CC1	13377290	ZNAQPVISWOZOCF-CABCVRRESA-N	236.355	3.409	50	1	BGGF	biogenic
CC1=CCCC(C)(C)[C@@H]1CC=C(C=O)CC=O	2356523242	LELOUTYOBUYHMI-CQSZACIVSA-N	234.339	3.473	50	1	BGGF	
CC1=CC=C(C=O)[C@H](c2ccc(N(C)C)cc2)C1	40822957	SZFYGFSGVSVCAV-INIZCTEOSA-N	241.334	3.312	50	1	BGGF	
c1ccc([C@H]2OO[C@H](c3ccccc3)OO2)cc1	100840385	YKVVUUIZTXGPQL-OKILXGFUSA-N	244.246	3.294	50	1	BGGF	
CCO/C(O)=C(C#N)/C=N/c1cc(F)ccc1C	101735239	VGGAUEQPUDMFIW-QDZHRMJUSA-N	248.257	3.166	50	1	BGGF	
C/C(C=O)=C1/C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1	238747186	QATFWOVEOOADOD-XNYVCWNPSA-N	234.339	3.019	50	1	BGGF	
COc1c(CCl)[nH]c2cc(F)ccc12	587632693	HXELZKNXRKKZDK-UHFFFAOYSA-N	213.639	3.054	50	1	BGGF	
Cc1ccccc1[C@@H]1C[C@]2(C)CCO[C@@H]2OO1	72114117	PVXFVIIZZDLABT-MJBXVCDLSA-N	234.295	3.141	50	1	BGGF	
C=C(CC(=O)Cl)C(=O)c1coc2ccccc12	587280377	CBNJTJDMUVKIOM-UHFFFAOYSA-N	248.665	3.327	50	1	BGGF	
CCCCCCC#CCC(=O)CCl	43598657	XTPKXFIXCFORTK-UHFFFAOYSA-N	200.709	3.158	50	1	BGGF	
C=C(C)[C@@H]1OOC2(CCCC2)O[C@H]1C(C)C	43990432	QYSDALDSKFRDHW-RYUDHWBXSA-N	226.316	3.204	50	1	BGGF	
COc1cc(/C=C/C=O)cc(CC=C(C)C)c1O	96328157	UXKPNBZMMBPABK-SNAWJCMRSA-N	246.306	3.122	50	1	BGGF	
C=C1C(C)=C(C#N)C(=O)N1[C@H]1CCC[C@H](C)[C@H]1C	64498976	TZAJXHDAYHEIGN-RBZYPMLTSA-N	244.338	3.007	50	1	BGGF	
CC1(C)[C@@H]2/C=C(/C=O)CC[C@H]3O[C@@]3(C)CC[C@H]21	85667039	ZWFIFCRKFITASO-XXSGULHBSA-N	234.339	3.115	50	1	BGGF	biogenic,in-vitro
CCOC1=CC(=O)/C(=C/O[Si](C)(C)C)CC1	194928908	ZDQWRXDCRYZBGI-MDZDMXLPSA-N	240.375	3.005	50	1	BGGF	
CC(C=O)=CCC[C@@]1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1O	2356430156	HRZKVQKIMQDZTD-AJNGGQMLSA-N	236.355	3.099	50	1	BGGF	
C=CCSS/C=C/C[S@](=O)CCC	40834235	UZTZDHUHVFCPSI-IYNGYCSASA-N	236.427	3.226	50	1	BGGF	
CCCSS/C=C/C[S@@](=O)CCC	73198592	MEFDUIXKJSVFJJ-VUDGCMKMSA-N	238.443	3.450	50	1	BGGF	
CCc1c(CCl)[nH]c2c(C(=O)O)cccc12	587638872	RXRRKDMGHZMMSS-UHFFFAOYSA-N	237.686	3.167	50	1	BGGF	
CC(C)=CCc1cc(C=CC=O)ccc1O	2356645800	FNDJBOATFIWAJR-UHFFFAOYSA-N	216.280	3.113	50	1	BGGF	
C/C(C=O)=C\[C@@H]1C[C@@H](C)c2ccc(C)cc2O1	238771981	VBAFCHJKGNHIHJ-WXYBXBMJSA-N	230.307	3.395	50	1	BGGF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2CCl	963117615	XJGRRYKXFXHAGG-AAEUAGOBSA-N	239.721	3.126	50	1	BGGF	
CCSSc1nc2ccccc2[nH]1	95597868	JILYWMVQEHDOOD-UHFFFAOYSA-N	210.327	3.323	50	1	BGGF	
CC(C)(O)[C@H]1CC[C@]2(C)CC=C(C=O)CC[C@@H]12	14447474	WPMQNEQQAADIBR-YDHLFZDLSA-N	236.355	3.099	50	1	BGGF	biogenic,in-vitro
CC(C)=CCC[C@H](C)/C=C/C=C(/C=O)CCO	136736183	GIRIYNJFIVVHNM-VOJQLNGMSA-N	236.355	3.433	50	1	BGGF	
C=C(CO)[C@H]1CC[C@]2(C)CCCC(C=O)=C2C1	2356470965	MPIQRISIOKLHTG-WFASDCNBSA-N	234.339	3.021	50	1	BGGF	
O=CC(=C[C@@H](O)c1ccccc1)c1ccccc1	2356380473	HXDGSSOTYFXGTR-MRXNPFEDSA-N	238.286	3.003	50	1	BGGF	
Cc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587009247	YQHJYJWFQYMLDR-ZETCQYMHSA-N	229.110	3.390	50	1	BGGF	
CC(C=O)=CCC[C@@]1(C)[C@H]2CC[C@@](C)(C2)[C@H]1O	2356430160	HRZKVQKIMQDZTD-XGUBFFRZSA-N	236.355	3.099	50	1	BGGF	
c1ccc(C2OOC3(CCCCC3)OO2)cc1	43617379	VXYLOOKQIGPECP-UHFFFAOYSA-N	236.267	3.256	50	1	BGGF	
CC(C)C1=CC2=C(C=O)C[C@@H](O)C[C@]2(C)CC1	14451408	HKIJSJGUDJGJKU-HIFRSBDPSA-N	234.339	3.019	50	1	BGGF	biogenic
C[C@@H](Cl)C(=O)c1coc2cc(C#N)ccc12	587277967	JNDNXLBPYDIZJF-SSDOTTSWSA-N	233.654	3.114	50	1	BGGF	
C=CCOc1cccc(/C=C/C(=O)Cl)c1	2178319881	GQJFDYNJINGZEH-VOTSOKGWSA-N	222.671	3.030	50	1	BGGF	
C=CCCCC/C=C\CC#CC#C/C=C/C=O	205837954	BBWJNRPMRASKMO-QSAGCDLMSA-N	226.319	3.441	50	1	BGGF	
C=CCSS[C@H](CC)[S@@](=O)CC=C	14679934	SNOBYLKVQZUQSL-TVQRCGJNSA-N	236.427	3.225	50	1	BGGF	endogenous,in-man
COc1ccc(Cl)cc1C#C/C=C(/C)C#N	587900778	VDSHOHXMJPXFRA-WMZJFQQLSA-N	231.682	3.170	50	1	BGGF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2CCl	963117622	XJGRRYKXFXHAGG-YPMHNXCESA-N	239.721	3.126	50	1	BGGF	
O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O	38294200	ILHCECPTPGIQKR-JCSPMBIZSA-N	240.302	3.278	50	1	BGGF	
C=C1CCCC(C)(C)[C@H]1C/C=C(\C=O)CC=O	13359294	ZFRIDJRYKJPLSS-XMRSSTEGSA-N	234.339	3.473	50	1	BGGF	
C=C1CCC=C(C=O)CC[C@@H](C(=C)C)C[C@H]1O	2356506425	BXRKDZYURAWVMC-HUUCEWRRSA-N	234.339	3.185	50	1	BGGF	
C=C[C@@H]1CCC(=C)[C@@H]2CCC(C=O)=C[C@@H]12	238753921	CYPSKZONDWFFBC-RDBSUJKOSA-N	202.297	3.290	50	1	BGGF	
Cc1c(CCl)nc2cccc3c2c1CC3	587209831	ZITKEIPZDUELNE-UHFFFAOYSA-N	217.699	3.381	50	1	BGGF	
C=C(C#Cc1cc(Cl)ccc1OC)CCl	587898186	DQEOYHCDQQWPKR-UHFFFAOYSA-N	241.117	3.495	50	1	BGGF	
CC(C=O)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	2356446905	RTLBUBUPMGCBRN-XHDPSFHLSA-N	232.323	3.227	50	1	BGGF	
CC(C)(O)[C@H]1C=C2C(C=O)=CCC[C@@]2(C)CC1	2356629630	MGSBZASXLQIZDP-DOMZBBRYSA-N	234.339	3.019	50	1	BGGF	
C=C1CCC/C(C=O)=C\[C@@H]2C[C@@]2(C)[C@H](O)CC1	238733824	MABVSCQSMXZRMB-HFZMJHQJSA-N	234.339	3.019	50	1	BGGF	
CC[C@H](C)[C@H](C)[C@H](C#N)O[Si](C)(C)C	195162946	LUEPSNHHPYJVCB-DCAQKATOSA-N	213.397	3.412	50	1	BGGF	
CCCCC(CCCC)(OOC)OOC	38158826	XQMHCOCIRLIWOS-UHFFFAOYSA-N	220.309	3.219	50	1	BGGF	
CC(C)COC(OCC(C)C)C(Cl)Cl	103203089	KTEIGPOLVZSPSJ-UHFFFAOYSA-N	243.174	3.461	50	1	BGGF	
Cc1ccc(/C=C(/C#N)C(=O)c2ccc[nH]2)cc1	169329415	INTOUMJPGVKQRP-LCYFTJDESA-N	236.274	3.113	50	1	BGGF	
CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1	238786812	SCCOQHKNZRQCGD-IUODEOHRSA-N	236.355	3.243	50	1	BGGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(F)c(F)c1	40767490	NSKZZJWQRHOSRT-UXBLZVDNSA-N	230.217	3.357	50	1	BGGF	
C=CCSS/C=C\C[S@](=O)CCC	40823072	UZTZDHUHVFCPSI-VGVVRCBHSA-N	236.427	3.226	50	1	BGGF	
C1CCC2(CC1)OOC1(CCCCC1)O2	43470134	FZAKEAZCMNLJDB-UHFFFAOYSA-N	212.289	3.286	50	1	BGGF	
S=C=Nc1ccc(-c2noc(C3CC3)n2)cc1	28242755	AZORIIUZFTYOLB-UHFFFAOYSA-N	243.291	3.348	50	1	BGGF	
COC(=O)CCCCCCCCC=CC=O	2356686404	DULVWNSMHRFHLL-UHFFFAOYSA-N	226.316	3.035	50	1	BGGF	
CCCSS/C=C\C[S@](=O)CCC	73200259	MEFDUIXKJSVFJJ-VGVVRCBHSA-N	238.443	3.450	50	1	BGGF	
C[C@@H]1CC=C2C(=C1C=O)[C@@](C)(C=O)CC2(C)C	6030734	CFAMAVBUWMXYLX-MEBBXXQBSA-N	232.323	3.083	50	1	BGGF	biogenic
C[C@@]12CCO[C@@H]1OO[C@@](C)(C1CCCC1)C2	653758650	NQXHINNRBATMPZ-FRRDWIJNSA-N	226.316	3.040	50	1	BGGF	
C=C(C=O)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1	86036213	FMPPGODTDPKBOG-YWPYICTPSA-N	232.323	3.083	50	1	BGGF	
Cc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644251	RLFLFNGFCIGGKK-UHFFFAOYSA-N	224.647	3.123	50	1	BGGF	
C=C(C=O)[C@@H]1C(=O)CCC2=CCC[C@@H](C)[C@@]21C	2356785964	YGELVBNLCVCAOS-DFBGVHRSSA-N	232.323	3.083	50	1	BGGF	
C=C(CC(=O)c1coc2ccccc12)C(=O)Cl	587280819	ZQSSEZARCMXOBO-UHFFFAOYSA-N	248.665	3.327	50	1	BGGF	
CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(C=O)=C[C@H]12	14455707	VYPYFZUEGQREKP-GZBFAFLISA-N	234.339	3.163	50	1	BGGF	biogenic
C=C[C@]1(C)CCC=C(C[C@H](C)O)[C@H]1C(=C)C=O	14585077	YNDHZDUJGUCLCV-NWANDNLSSA-N	234.339	3.041	50	1	BGGF	biogenic
Clc1cccc2nc(CBr)[nH]c12	586970578	CRYGVOORZQVKRQ-UHFFFAOYSA-N	245.507	3.111	50	1	BGGF	
C=C1CCCC(C)(C)[C@H]1CCC(C=O)=CC=O	2356423291	TYSODAIFERNCLV-AWEZNQCLSA-N	234.339	3.473	50	1	BGGF	
O[C@@H](CCCCl)c1cc2ccccc2[nH]1	26645759	MJIVQODXKOKOLK-LBPRGKRZSA-N	223.703	3.220	50	1	BGGF	
C1=C[C@@H](C23CC4CC(CC(C4)C2)C3)OOC1	38158591	ZGFAIPFMYPMZJM-PRTVBDMESA-N	220.312	3.089	50	1	BGGF	
CC(C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=O	2356657939	YMYPOEDCYSNBAO-CYBMUJFWSA-N	234.339	3.185	50	1	BGGF	
CC1=CCCCC(C=O)=C[C@@H]2[C@H](CC1)[C@@]2(C)CO	2356775174	IVBNTCDNNVFSFX-ARFHVFGLSA-N	248.366	3.267	50	1	BGGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(F)cc1F	40587840	LIFVZIGXYHKRAC-RMKNXTFCSA-N	230.217	3.357	50	1	BGGF	
Cc1cc2nc(CBr)[nH]c2cc1C	586972431	QTLHWILLRWVWET-UHFFFAOYSA-N	239.116	3.075	50	1	BGGF	
CC(C)(O)[C@@H]1C=C2C(C=O)=CCC[C@@]2(C)CC1	2356629632	MGSBZASXLQIZDP-WFASDCNBSA-N	234.339	3.019	50	1	BGGF	
CC[C@@H](N=C=S)c1ccc(OC)cc1	299871215	YBUHLVCZIXWAFF-LLVKDONJSA-N	207.298	3.249	50	1	BGGF	
C=C(C#N)[C@H](O)/C=C(\C)CCC=C(C)C	40737746	MPDVVODGSUWOKK-RUNBWSAHSA-N	205.301	3.120	50	1	BGGF	
ClCCc1cc2c3c(cccc3n1)CC2	587209220	KGSPKHRTQYIHHZ-UHFFFAOYSA-N	217.699	3.115	50	1	BGGF	
N#C/C(=C\c1ccc2ccccc2c1)C(N)=S	35681166	LLWRCIOSXIMABV-MDWZMJQESA-N	238.315	3.033	50	1	BGGF	
CC=C[S@](=O)[C@H](CC)SSC	2356349960	RJQFKDCPAKLDFD-HQJQHLMTSA-N	210.389	3.016	50	1	BGGF	
C=C[C@]1(C)CCC=C(C[C@@H](C)O)[C@H]1C(=C)C=O	14585076	YNDHZDUJGUCLCV-BPLDGKMQSA-N	234.339	3.041	50	1	BGGF	biogenic
CC1=CCCC(C=O)=C[C@@H](O)CC(C)=CCC1	2356638303	ZHBYOYWMNXDEEV-HNNXBMFYSA-N	234.339	3.329	50	1	BGGF	
O=C/C=C/c1ccccc1OCc1ccccc1	14945874	GLTHLHKKJJVKMV-UXBLZVDNSA-N	238.286	3.478	50	1	BGGF	
CC(C)=CCC[C@@H](C)/C=C/C=C(\C=O)CCO	39150940	GIRIYNJFIVVHNM-FVKXUPGUSA-N	236.355	3.433	50	1	BGGF	
C=C(C)[C@H](CCC(=CCOC)CCl)OC	2356521038	HWENJRZDIBBPNI-LBPRGKRZSA-N	232.751	3.169	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	14451585	VXHHPCDLITYJEK-IUODEOHRSA-N	232.323	3.227	50	1	BGGF	biogenic
C=C(C)[C@H](O)CC/C(=C/CCl)CCl	136404768	ZYGUWNRHQQMKCV-HYHWUIIZSA-N	223.143	3.108	50	1	BGGF	
C=C(C)[C@@H]1CC[C@@H](C)[C@@H]1CC=C(C=O)CCO	2356690793	LCZZFSWOCAYWFY-SNPRPXQTSA-N	236.355	3.123	50	1	BGGF	
Cc1ccc(C(C)C)n1-c1ccnc(CCl)n1	587941518	VQBXJGIIPUKLGV-UHFFFAOYSA-N	249.745	3.438	50	1	BGGF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C=O)=C[C@@H]1O	2356392483	CZQMMJIFFWQLBH-QEJZJMRPSA-N	236.355	3.265	50	1	BGGF	
CC1(C)[C@H]2/C=C(\C=O)CC[C@H]3O[C@@]3(C)CC[C@H]21	212727475	ZWFIFCRKFITASO-ISIHTXLMSA-N	234.339	3.115	50	1	BGGF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@]14CC[C@@]3(C)OO4)C2(C)C	2356507742	GGUWAOUCEARIRN-GGUBGCTKSA-N	234.339	3.478	50	1	BGGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1	15208896	FHPXJWFFZWENFZ-KBXIAJHMSA-N	236.355	3.099	50	1	BGGF	biogenic
C/C(C=O)=C1\CC[C@]1(C)[C@H]1CC(C)(C)C[C@@H]1O	136519078	BVAPVRAKWPURIO-RGAVQUESSA-N	236.355	3.099	50	1	BGGF	
CCc1[nH]c2c(C(=O)O)cccc2c1CCl	587637662	FEAKGMFLOZELAM-UHFFFAOYSA-N	237.686	3.167	50	1	BGGF	
COc1ccc(Cl)cc1C#C/C=C/CCl	587899583	GFFRKNZLBRDQDU-DUXPYHPUSA-N	241.117	3.495	50	1	BGGF	
CC1(C)[C@@H]2C=C(C=O)C[C@H]3O[C@@]3(C)CCC[C@H]21	2356702965	FSJLFSAGQWYUAY-BHPKHCPMSA-N	234.339	3.115	50	1	BGGF	
C=C1CCCC(C=O)=C[C@@H]2C[C@@]2(C)[C@@H](O)CC1	2356423851	MABVSCQSMXZRMB-QLFBSQMISA-N	234.339	3.019	50	1	BGGF	
CCCCC[C@@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72114253	XAPGIHMXTRZFOK-AGIUHOORSA-N	228.332	3.430	50	1	BGGF	
C/C=C\SS[C@@H](CC)[S@@](C)=O	238742038	MKOPLMYOMZFPLE-SJSVWDBUSA-N	210.389	3.016	50	1	BGGF	
CC(C=O)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C	2356446903	RTLBUBUPMGCBRN-IAQYHMDHSA-N	232.323	3.227	50	1	BGGF	
O=CC=CC=CCCCCCCCC(=O)O	2356285903	XHDHWGKEDVWKAN-UHFFFAOYSA-N	224.300	3.113	50	1	BGGF	
CCCCCCCCC/C(C)=N/NC(N)=O	202928755	NBVQMDWPMUXTAN-SDNWHVSQSA-N	227.352	3.171	50	1	BGGF	
CC(C=O)=CCC[C@]1(C)[C@H]2CC[C@@](C)(C2)[C@H]1O	2356430158	HRZKVQKIMQDZTD-LJISPDSOSA-N	236.355	3.099	50	1	BGGF	
CC(C=O)=C1CC[C@]1(C)[C@H]1CC(C)(C)C[C@@H]1O	2356383155	BVAPVRAKWPURIO-YDHLFZDLSA-N	236.355	3.099	50	1	BGGF	
C=CCCCCC=CCC#CC#CC=CC=O	2356756659	BBWJNRPMRASKMO-UHFFFAOYSA-N	226.319	3.441	50	1	BGGF	
COc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587008514	PBJUJBRVWFYAEO-SSDOTTSWSA-N	245.109	3.090	50	1	BGGF	
C=C(C#N)CC#Cc1cc(Cl)ccc1OC	587898879	SYGUOISTPZMQIQ-UHFFFAOYSA-N	231.682	3.170	50	1	BGGF	
CCCCC[C@@]1(C)C[C@@H]2CCO[C@@H]2OO1	72112272	MFFMWNJENRQAKY-TUAOUCFPSA-N	214.305	3.040	50	1	BGGF	
C[C@@H]1/C(=C/C=O)C(=O)C[C@@]2(C)[C@H](C)CC[C@@]12C	238763718	UTBNMEBYMCRASO-DKLLSWETSA-N	234.339	3.163	50	1	BGGF	
CC[C@H](N=C=S)c1ccc(OC)cc1	299871216	YBUHLVCZIXWAFF-NSHDSACASA-N	207.298	3.249	50	1	BGGF	
CC(=CCCC(=CCCl)CCl)CO	2356577881	VRFLEDGVVLKEQH-UHFFFAOYSA-N	223.143	3.109	50	1	BGGF	
CC=CSS[C@H](CC)[S@](C)=O	2356595573	MKOPLMYOMZFPLE-CPCISQLKSA-N	210.389	3.016	50	1	BGGF	
CSc1nnc(-c2ccc(N=C=S)cc2)o1	73165738	BSRKNFRINFAAQD-UHFFFAOYSA-N	249.320	3.193	50	1	BGGF	
CC(C)=CCC[C@@H](C)[C@@H]1CCC(C=O)=C[C@H]1O	238777668	CZQMMJIFFWQLBH-VHDGCEQUSA-N	236.355	3.265	50	1	BGGF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CCl	587644669	KFZAGDZHHNRVMU-UHFFFAOYSA-N	224.647	3.123	50	1	BGGF	
CCc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644099	MRSUWRLDGYJAKK-UHFFFAOYSA-N	238.674	3.377	50	1	BGGF	
C=C[CH]SSC=CC[S@](=O)CC=C	2356332412	CYXFMBBDKSDMQK-CYBMUJFWSA-N	233.403	3.164	50	1	BGGF	
C=C(C)[C@@]1(O)CC[C@@]2(C)CC=C(C=O)CC[C@@H]21	14447444	PCZBIBVQEWVBFK-ZNMIVQPWSA-N	234.339	3.019	50	1	BGGF	
C/C1=C\CC/C(C=O)=C\[C@H]2[C@@H](CC1)[C@]2(C)C=O	238776277	OFKLAVXSYQQBAY-QAFSZGABSA-N	232.323	3.083	50	1	BGGF	
C=C1C(CCC)=C(C#N)C(=O)N1C1CCCCC1	64409155	NHYKDOALXKFUSE-UHFFFAOYSA-N	244.338	3.295	50	1	BGGF	
Cc1cccc2nc([C@@H](Cl)CCl)[nH]c12	587008512	PBELXOHOJRUSJP-ZETCQYMHSA-N	229.110	3.390	50	1	BGGF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CCCl	587644717	LDJSDDCKUCIBQD-UHFFFAOYSA-N	238.674	3.166	50	1	BGGF	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C=O)CC1	13377291	ZNAQPVISWOZOCF-HUUCEWRRSA-N	236.355	3.409	50	1	BGGF	biogenic
C=C(C=O)[C@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	14451580	VXHHPCDLITYJEK-WFASDCNBSA-N	232.323	3.227	50	1	BGGF	biogenic
C=C1C(C)=C(C#N)C(=O)N1[C@@H]1CCC[C@@H](C)[C@@H]1C	169370741	TZAJXHDAYHEIGN-ISTVAULSSA-N	244.338	3.007	50	1	BGGF	
FC(F)(F)c1cccc(CCN=C=S)c1	299859202	FLBBGXMGWAVFTO-UHFFFAOYSA-N	231.242	3.351	50	1	BGGF	
C[C@H]1CC[C@H](Cl)C[C@@H]1C(=O)OC(C)(C)C	34064303	UQDSRQPGOSENJX-GUBZILKMSA-N	232.751	3.372	50	1	BGGF	
COCC=C(CCl)CCC=C(C)COC	2356485828	UOKXUTJQWNDORS-UHFFFAOYSA-N	232.751	3.171	50	1	BGGF	
C=C(C)[C@@H](CCC(=CCOC)CCl)OC	2356521037	HWENJRZDIBBPNI-GFCCVEGCSA-N	232.751	3.169	50	1	BGGF	
CC1=CCCC(C)(C)[C@@H]1C/C=C(/C=O)CC=O	140410387	LELOUTYOBUYHMI-YGLIYXGISA-N	234.339	3.473	50	1	BGGF	
C=C(CO)[C@@H]1CC[C@]2(C)CCCC(C=O)=C2C1	2356470963	MPIQRISIOKLHTG-DOMZBBRYSA-N	234.339	3.021	50	1	BGGF	
CC[C@H](C)SS/C=C/COC(C)=O	14593107	OBTLIIWDBNVTPC-IVGLGHLBSA-N	220.359	3.243	50	1	BGGF	biogenic,in-vitro
CC1(C)[C@H]2/C=C(/C=O)CC[C@H]3O[C@@]3(C)CC[C@H]21	15152792	ZWFIFCRKFITASO-HZKKRTMFSA-N	234.339	3.115	50	1	BGGF	
CCc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644182	PCYGHNKTJCBPIH-UHFFFAOYSA-N	238.674	3.377	50	1	BGGF	
N#C/C(C1=NCCCCC1)=C(\O)c1ccccc1	102348275	XOFDLIYIUJQTBA-FYWRMAATSA-N	240.306	3.494	50	1	BGGF	
CC(C=O)=CC[C@@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C	2356443839	ANNXGWUSDOUWBS-IHRRRGAJSA-N	236.355	3.409	50	1	BGGF	
CC(C)[C@]12CC[C@]3(C)CC=C(C=O)CC[C@@]31O2	14956078	ADQAOLOAIMXAQN-RRFJBIMHSA-N	234.339	3.260	50	1	BGGF	biogenic
CC1(C)[C@@H]2C=C(C=O)CC[C@@H]3O[C@@]3(C)CC[C@H]21	2356467687	ZWFIFCRKFITASO-CXTNEJHOSA-N	234.339	3.115	50	1	BGGF	
CCCCCC[C@@H](C)OC(=O)CC(=O)CCl	27705148	HUHIEWBFVDURRY-SNVBAGLBSA-N	248.750	3.087	50	1	BGGF	
CCCC[C@@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72112993	GAWUQTVNLXNQQE-WOPDTQHZSA-N	214.305	3.040	50	1	BGGF	
CCOc1c(CCl)[nH]c2cccc(F)c12	587632905	NGUCAVBTNSGXEK-UHFFFAOYSA-N	227.666	3.445	50	1	BGGF	
C=C(CCC=C(C)C(=O)O)[C@@H]1CC=C(C=O)CC1	2356663658	PVVVTFHRBLVGBX-CQSZACIVSA-N	248.322	3.279	50	1	BGGF	
C=C1CCCC(C)(C)[C@H]1CC/C(C=O)=C\C=O	13359300	TYSODAIFERNCLV-CZAWJFPGSA-N	234.339	3.473	50	1	BGGF	
CC1=CCCCC(C=O)=C[C@@H]2[C@H](CC1)[C@]2(C)CO	2356775178	IVBNTCDNNVFSFX-XHSDSOJGSA-N	248.366	3.267	50	1	BGGF	
CC(C)[C@]12CC[C@@]3(C)C=CC(C=O)=CC[C@@]31O2	15156910	GHUAFOWOMHKWSH-RBSFLKMASA-N	232.323	3.036	50	1	BGGF	biogenic
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1	15208898	FHPXJWFFZWENFZ-KBUPBQIOSA-N	236.355	3.099	50	1	BGGF	
CNc1ccc(N(CCCl)CCCl)cc1	29410813	FKQSXSCWXCAGPK-UHFFFAOYSA-N	247.169	3.012	50	1	BGGF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CCl	587644441	CWZDVVMZZKGQRW-UHFFFAOYSA-N	224.647	3.123	50	1	BGGF	
CCCCC[C@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72114252	XAPGIHMXTRZFOK-FRRDWIJNSA-N	228.332	3.430	50	1	BGGF	
CC1(C)C=Cc2cc(C=CC=O)ccc2O1	2356671903	OZWUFPPYUGAZIN-UHFFFAOYSA-N	214.264	3.083	50	1	BGGF	
Cc1ccc(C2=NO[C@H](CCl)CC2)cc1C	40914179	ICTMLFADINYLFU-LBPRGKRZSA-N	237.730	3.425	50	1	BGGF