smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCSS[C@@H](CC)[S@](=O)CCC	14680379	NIBWKLISDHVING-RNCFNFMXSA-N	240.459	3.673	50	1	BHGF	endogenous,in-man
N#C/C(=C\c1ccc(F)cc1)c1cccs1	138977549	NJVXHMOWFDIMBT-DHZHZOJOSA-N	229.279	3.951	50	1	BHGF	
C=CC[S@@](=O)[C@H](CC)SS/C=C/C	14679918	VNGASBNMHZVNNX-ZNEHEJJRSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
C=CCSS[C@H](CC)[S@@](=O)/C=C/C	14679923	ZNCVCGZAKFLEMH-CWVOPPJFSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
CC1=C2[C@@H](CC1)[C@H](C)CC[C@@H]2/C=C(\C)C=O	14827127	RJZWGDPBGWGJNU-VWWNOPSSSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
CC(C)CC(=O)C[C@H](C)[C@@H]1CC=C(C=O)CC1	14619049	LEDGOLZBOCYDRZ-GXTWGEPZSA-N	236.355	3.553	50	1	BHGF	biogenic
Cc1cc(F)c2[nH]c([C@@H](Cl)CCl)nc2c1	587008274	MXEPGOOKYCJTAQ-LURJTMIESA-N	247.100	3.529	50	1	BHGF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C=O	196782522	YFRYWBKXJHBSNO-GXBUMDJISA-N	236.355	3.575	50	1	BHGF	
C=CCc1c(CCl)[nH]c2cc(F)ccc12	587632632	MZHZNWNEGACKAG-UHFFFAOYSA-N	223.678	3.774	50	1	BHGF	
CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(C=C12)OO3	95914283	GTTLFWBBABXFSP-CTHBEMJXSA-N	236.355	3.868	50	1	BHGF	biogenic,in-vitro
C=C1CCC=C(C=O)CC[C@@H]2[C@@H]1CC2(C)C	2356554425	PDGJMGSNVOPQRK-ZIAGYGMSSA-N	218.340	3.904	50	1	BHGF	
Cl[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587209398	OXGDSMRGHNCGIW-GFCCVEGCSA-N	243.737	3.950	50	1	BHGF	
CCc1nc2cccc3c2c(c1CCCl)CC3	587208853	CIUILQRJYBIVHT-UHFFFAOYSA-N	245.753	3.677	50	1	BHGF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@@](C)(C=C12)OO3	169465621	GTTLFWBBABXFSP-DHMWGJHJSA-N	236.355	3.868	50	1	BHGF	
CC1=C2[C@@H](CC1)[C@@H](C)CC[C@@H]2/C=C(/C)C=O	33829766	RJZWGDPBGWGJNU-ZXRKPWDYSA-N	218.340	3.904	50	1	BHGF	
C=C/C=C/C#CC1=CC=C(C#CC)SS1	5158084	VWFQWQAMVFRICV-AATRIKPKSA-N	230.357	3.918	50	1	BHGF	
CCCSSc1ccc([N+](=O)[O-])cc1	40827978	MCAXAGLIAWLNHZ-UHFFFAOYSA-N	229.326	3.745	50	1	BHGF	
C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@H]2C1	15206202	HAGXJRWOGHAEIY-VHDGCEQUSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
Fc1ccc2c(CCl)c(CCl)[nH]c2c1	587632463	CQKXXJQINAEBPP-UHFFFAOYSA-N	232.085	3.785	50	1	BHGF	
C=C1CC[C@@H]2[C@H](C)CC[C@@H](C=C(C)C=O)[C@H]12	2356433753	SZQNQOZSPFVMQH-BEAPCOKYSA-N	218.340	3.760	50	1	BHGF	
CC(C)CC(=O)C[C@H](C)[C@H]1CC=C(C=O)CC1	14619047	LEDGOLZBOCYDRZ-JSGCOSHPSA-N	236.355	3.553	50	1	BHGF	biogenic
CC(C=O)=CCC[C@@H](C)c1ccc(C=O)cc1	2356671624	GCSPSGDYCKIYDX-CYBMUJFWSA-N	230.307	3.528	50	1	BHGF	
CC(C)C1=C[C@]23OO[C@H]1C[C@@]2(C)CCC[C@@H]3C	140152750	WSYZXIONTLAKJH-SPWCGHHHSA-N	236.355	3.868	50	1	BHGF	
CC(C)(C=CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C)OO	2356560790	GGZBQFCHIVQVGC-SQENJKCDSA-N	236.355	3.883	50	1	BHGF	
ClCCCCc1cnc2cccc3c2c1CC3	587209210	KCTHLDNSOXOZLK-UHFFFAOYSA-N	245.753	3.895	50	1	BHGF	
CC1=CCCC(C=O)=C[C@H]2[C@H](CC1)C2(C)C	2356481062	BLCUVJCHWZPQCX-KBPBESRZSA-N	218.340	3.904	50	1	BHGF	
CC1=CC[C@H](C(C)C)[C@H]2C=C(C=O)CC[C@H]12	13381226	XOJRZWAZKRAFFU-RBSFLKMASA-N	218.340	3.760	50	1	BHGF	biogenic
CO[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C1	14585069	NJHOIWKUIZAKAD-KCKWWBMPSA-N	248.366	3.983	50	1	BHGF	
CC(=O)CCC(=CC=O)[C@]1(C)CCCC1(C)C	2356542300	XIXWLCCEDTUEIX-HNNXBMFYSA-N	236.355	3.697	50	1	BHGF	
C=C[C@]1(C)CC[C@H](C(=C)C=O)C[C@H]1C(=C)C	15150071	DJZHNAGRSWMVPA-SOUVJXGZSA-N	218.340	3.926	50	1	BHGF	biogenic
C=C(C=O)[C@@H]1CC[C@H](C)[C@H]2CCC(C)=C[C@@H]12	2356618448	SVAPNGMAOHQQFJ-PMOUVXMZSA-N	218.340	3.760	50	1	BHGF	
CCCCCCC[C@H]1OO[C@@H](CCC)[C@@H]2O[C@H]12	42784578	VTWPGTKPKSFFLR-RFQIPJPRSA-N	242.359	3.613	50	1	BHGF	
C/C=C\SS[C@@H](CC)[S@](=O)/C=C/C	238751479	ODTGLDLGRKWIAI-YSXRGVGMSA-N	236.427	3.920	50	1	BHGF	
C=C[C@]1(C)CC[C@@H](C(=C)C=O)C[C@@H]1C(=C)C	15150076	DJZHNAGRSWMVPA-RBSFLKMASA-N	218.340	3.926	50	1	BHGF	biogenic
C1SSSSSS1	80398542	JMYWPEQXUQGQNF-UHFFFAOYSA-N	206.429	3.932	50	1	BHGF	in-man
C/C1=C/CC/C(C)=C/C/C(=C(/C)C=O)C(=O)C1	95619562	QYFIJPMUVNMVMC-IJHCSQTGSA-N	232.323	3.538	50	1	BHGF	endogenous,in-man
CCN(CC)C(=S)SSC1CCCC1	1857642614	YIGNNSGWYVYCFG-UHFFFAOYSA-N	249.470	3.937	50	1	BHGF	
COCC(C)=CCCC(=CCCl)CCl	2356621421	AVDWIYGWRDQSPX-UHFFFAOYSA-N	237.170	3.763	50	1	BHGF	
CC1=CC[C@H](C(C)C)[C@@H]2C=C(C=O)CC[C@@H]12	14918089	XOJRZWAZKRAFFU-ILXRZTDVSA-N	218.340	3.760	50	1	BHGF	biogenic
CC1=C2CCC(C=O)=C[C@@]23[C@@H](CC1)C3(C)C	95912390	HIRMQXYYHFGICI-ZFWWWQNUSA-N	216.324	3.658	50	1	BHGF	biogenic,in-vitro
CC(C=O)=CCC[C@H](C)c1ccc(C)cc1O	2356798069	OVFRNQQTTWXPNU-ZDUSSCGKSA-N	232.323	3.730	50	1	BHGF	
C=C(C)[C@H]1CC[C@]2(C)CC=C(C=O)CC[C@@H]12	14956143	FJLQWQUZCQLZHA-ILXRZTDVSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
C=C1CC[C@H]2[C@@H]([C@H]3C(C)=CC[C@@]13OO)C2(C)C	42875484	PQSFAAXMBHDTEL-SFDCQRBFSA-N	234.339	3.803	50	1	BHGF	
CC1=CCCC(C=O)=C[C@@H]2[C@@H](CC1)C2(C)C	1857626387	BLCUVJCHWZPQCX-ZIAGYGMSSA-N	218.340	3.904	50	1	BHGF	
C=C1CC[C@]2([C@H](C)CC/C=C(/C)C=O)C[C@@H]12	263638313	TWUDXLKLEGEXDM-MESUHTNNSA-N	218.340	3.904	50	1	BHGF	
CC1=C(C#N)[C@@H](C)C2=C(O)CC(C)(C)CC2=N1	19300939	SKWDBJSLTWMIGW-MRVPVSSYSA-N	230.311	3.507	50	1	BHGF	
CCCSS[C@H](CC)[S@](=O)CCC	14680380	NIBWKLISDHVING-ZANVPECISA-N	240.459	3.673	50	1	BHGF	endogenous,in-man
C[C@@H]1CC[C@@]2(N=C=O)[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C	2356667104	IDVPXJVHTQHVBE-VHYSLAALSA-N	247.382	3.809	50	1	BHGF	
N#C/C(=C\c1ccc(C#N)cc1)c1cccs1	1857568934	SUPLZPVHJSTWDO-MDWZMJQESA-N	236.299	3.684	50	1	BHGF	
C/C=C/SS[C@@H](CC)[S@@](=O)CCC	14679966	SNJBWARSGMEACP-IREOPUJRSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
CC=CSS[C@H](CC)[S@](=O)CCC	2356619753	SNJBWARSGMEACP-TVQRCGJNSA-N	238.443	3.796	50	1	BHGF	
CCN(CC)C(=S)SSCC(C)C	142954501	IADKVRZRAZPJTB-UHFFFAOYSA-N	237.459	3.651	50	1	BHGF	
ClC(Cl)c1cc2c3c(cccc3n1)CC2	587209025	GAWATPARVVRLNV-UHFFFAOYSA-N	238.117	3.810	50	1	BHGF	
OOC1(OO)CCCCCCCCCCC1	43273837	XLMGDZPUOZAWDY-UHFFFAOYSA-N	232.320	3.967	50	1	BHGF	
CCCCCCC[C@H]1OO[C@@H](CCC)[C@H]2O[C@H]21	43692941	VTWPGTKPKSFFLR-DGAVXFQQSA-N	242.359	3.613	50	1	BHGF	
Cc1cc(C)nc(SSc2ccccc2)n1	1857752290	CUBJBPBLIDPQFX-UHFFFAOYSA-N	248.376	3.893	50	1	BHGF	
C=C(C)[C@]1(OO)CC[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]12	2356464116	YQCPSQZKRUVQOR-CMBQYIQPSA-N	236.355	3.883	50	1	BHGF	
N[C@H]1C[C@H](Cl)c2c(Cl)sc(Cl)c21	1655385	OZERQYIZQFSNON-HRFVKAFMSA-N	242.558	3.738	50	1	BHGF	
CC[C@@H](C)OSSO[C@H](C)CC	59280492	COZUQRLRJAMOQV-HTQZYQBOSA-N	210.364	3.828	50	1	BHGF	
C=C(C)[C@@H]1CC[C@]2(C)CC=C(C=O)CC[C@@H]12	14956140	FJLQWQUZCQLZHA-KKUMJFAQSA-N	218.340	3.904	50	1	BHGF	biogenic
Cc1ccc2c(c1)[C@H]1CC[C@]2(C)OOC1(C)C	85665894	ALXPNLYWXCZUCG-DOMZBBRYSA-N	232.323	3.828	50	1	BHGF	endogenous,in-man
Cc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1F	587008844	QYPVZTSHJNWMRH-LURJTMIESA-N	247.100	3.529	50	1	BHGF	
O=C(CCCl)c1coc2ccc(Cl)cc12	587278637	PRALJQLECMCEOZ-UHFFFAOYSA-N	243.089	3.898	50	1	BHGF	
COC/C(C)=C/CC/C(=C/CCl)CCl	136404867	AVDWIYGWRDQSPX-UTCXXODYSA-N	237.170	3.763	50	1	BHGF	
Fc1cccc2[nH]c(CCl)c(CCCl)c12	587632738	JVZJEYGOCAERBF-UHFFFAOYSA-N	246.112	3.827	50	1	BHGF	
ClC[C@@H](Cl)c1nc2ccc(Cl)cc2[nH]1	587007495	DNNODKZRMYRKJR-ZCFIWIBFSA-N	249.528	3.735	50	1	BHGF	
Cc1cc2nc([C@H](Cl)CCl)[nH]c2cc1C	587008922	RZUCSZIPSHTKFI-MRVPVSSYSA-N	243.137	3.698	50	1	BHGF	
C=C1CC[C@@H]2[C@H](C)CC[C@H](C=C(C)C=O)[C@H]12	2356433755	SZQNQOZSPFVMQH-NGFQHRJXSA-N	218.340	3.760	50	1	BHGF	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C=O	2356646342	YFOIGZMLDYUPOI-KKUMJFAQSA-N	218.340	3.904	50	1	BHGF	
Cc1ccc(C=C(C#N)C(=O)c2ccccc2)cc1	1857742996	CLBTVLCRSHJGOF-UHFFFAOYSA-N	247.297	3.785	50	1	BHGF	
CC1=C[C@@H]2[C@H](CC1)C(C=O)=CC[C@H]2C(C)C	14918078	DNHAZRYDTSOZHV-ZNMIVQPWSA-N	218.340	3.760	50	1	BHGF	biogenic
CC=C[S@@](=O)[C@H](CC)SSCCC	2356434155	HIHJEOZFTWFLTC-NOZJJQNGSA-N	238.443	3.796	50	1	BHGF	
C/C=C\[S@](=O)[C@@H](CC)SS/C=C/C	14679901	ODTGLDLGRKWIAI-FNHXECQCSA-N	236.427	3.920	50	1	BHGF	endogenous,in-man
Cc1c(F)ccc2nc([C@H](Cl)CCl)[nH]c12	587007872	IBQOHJKKZNEUKS-ZCFIWIBFSA-N	247.100	3.529	50	1	BHGF	
CC(C=O)=C[C@@H]1CC2=C(C)CC[C@H]2[C@@H](C)C1	2356533761	RZNCIJGQYRASEV-IHRRRGAJSA-N	218.340	3.904	50	1	BHGF	
C=CCCCC/C=C/C=C/C#CC#C/C=C/C=O	238758871	GTUMMNFTYXVUQK-YJWTVKCOSA-N	238.330	3.607	50	1	BHGF	
C=C(C)[C@]1(OO)CC[C@@]2(C)[C@@H]1[C@H]1[C@@H](C)CC[C@H]12	2356464118	YQCPSQZKRUVQOR-PMKSJIGOSA-N	236.355	3.883	50	1	BHGF	
C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC=C3C=O	6037758	OETRFUZAVAFOBR-XTWPYSKKSA-N	218.340	3.594	50	1	BHGF	
CC1(C)CSSC(C)(C)CS1	14764840	MCIUUFKUCKTXFE-UHFFFAOYSA-N	208.417	3.672	50	1	BHGF	biogenic
C[C@H]1CC[C@]2(N=C=O)[C@@H](C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C	238774358	IDVPXJVHTQHVBE-GSTZKUONSA-N	247.382	3.809	50	1	BHGF	
COc1c(CCl)[nH]c2c(C)cc(Cl)cc12	587623229	ARUXPWKNYQTTJR-UHFFFAOYSA-N	244.121	3.877	50	1	BHGF	
CC1=CC[C@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]12	13381228	XOJRZWAZKRAFFU-KFWWJZLASA-N	218.340	3.760	50	1	BHGF	biogenic
CC=CSS[C@@H](CC)[S@](=O)C=CC	2356576101	ODTGLDLGRKWIAI-NOZJJQNGSA-N	236.427	3.920	50	1	BHGF	
ClC[C@@H](Cl)c1nc2cccc(Cl)c2[nH]1	587008865	REIKKQZGUHHLSP-ZCFIWIBFSA-N	249.528	3.735	50	1	BHGF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)Cl	103172997	RGAFRKQJHWIWNR-NOOOWODRSA-N	246.778	3.618	50	1	BHGF	
CCc1c(CCl)[nH]c2cc(F)ccc12	587632601	LHJCFPUFLZOIGV-UHFFFAOYSA-N	211.667	3.608	50	1	BHGF	
C=CC=CC#CC1=CC=C(C#CC)SS1	2356538918	VWFQWQAMVFRICV-UHFFFAOYSA-N	230.357	3.918	50	1	BHGF	
CCCCOSSOCCCC	84671239	DMOOXBVIMYQNBE-UHFFFAOYSA-N	210.364	3.831	50	1	BHGF	
CC1=CC[C@@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]12	13381229	XOJRZWAZKRAFFU-ZNMIVQPWSA-N	218.340	3.760	50	1	BHGF	
CC(C)SSc1ccc([N+](=O)[O-])cc1	40845216	GQTUIGPLDJXOLS-UHFFFAOYSA-N	229.326	3.744	50	1	BHGF	
CCCCCC/C=C/CC(=O)CCl	49588951	NYMNMPJQDCDHSN-BQYQJAHWSA-N	202.725	3.711	50	1	BHGF	
C=C[C@@](C)(O)CCC=C(C)CCC=C(C)C=O	2356620590	YFRYWBKXJHBSNO-OAHLLOKOSA-N	236.355	3.575	50	1	BHGF	
CCCCSSC(=S)N1CCCCC1	49784428	MXISYEXUZLBKIE-UHFFFAOYSA-N	249.470	3.939	50	1	BHGF	
C/C=C/[S@@](=O)[C@H](CC)SSCCC	14680312	HIHJEOZFTWFLTC-JVGMFVNCSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
Cc1ccc(Cc2ccc(N=C=O)cc2)cc1	64633655	UZOVYGYOLBIAJR-UHFFFAOYSA-N	223.275	3.553	50	1	BHGF	in-vitro
CC(C)(CCl)C(=O)c1coc2ccccc12	587281094	UTBCICKLPFPUHD-UHFFFAOYSA-N	236.698	3.881	50	1	BHGF	
CC(C)[C@H]1OO[C@]2(C)CC[C@@H]3[C@@H](C)CC[C@]13C2	238759977	CVLOTRRVFUWEST-NJVJYBDUSA-N	238.371	3.948	50	1	BHGF	
C=CCCCC/C=C\C=C\C#CC#C/C=C\C=O	15269588	GTUMMNFTYXVUQK-ULRKRDCQSA-N	238.330	3.607	50	1	BHGF	
CC(C)[C@@H]1CC[C@@]2(C)CC=C(C=O)CC=C12	13431974	SZOHSTQGGUHULY-DZGCQCFKSA-N	218.340	3.904	50	1	BHGF	biogenic
C/C=C\[S@@](=O)[C@H](CC)SS/C=C/C	14679906	ODTGLDLGRKWIAI-IFPOCMGKSA-N	236.427	3.920	50	1	BHGF	endogenous,in-man
C[C@@H]1CC[C@H]2[C@H](C2(C)C)[C@]12C=C(C=O)CC2	238768553	POYNNXLQONOBRT-CQROYNQRSA-N	218.340	3.594	50	1	BHGF	
CCc1c(CCl)nc2cccc3c2c1CC3	587209231	KTELNQSIKCEBTN-UHFFFAOYSA-N	231.726	3.635	50	1	BHGF	
C=CCc1c(CCl)[nH]c2cccc(F)c12	587632988	UWNZCULLVBYZTN-UHFFFAOYSA-N	223.678	3.774	50	1	BHGF	
CC=CSS[C@@H](CC)[S@@](=O)CCC	2356619752	SNJBWARSGMEACP-RNCFNFMXSA-N	238.443	3.796	50	1	BHGF	
CC1=C[C@@H]2[C@@H](CC1)C(C=O)=CC[C@@H]2C(C)C	13381215	DNHAZRYDTSOZHV-ILXRZTDVSA-N	218.340	3.760	50	1	BHGF	biogenic
C/C1=C\C/C(=C(/C)C=O)C(=O)C/C(C)=C/CC1	100781379	QYFIJPMUVNMVMC-UPXYLJBOSA-N	232.323	3.538	50	1	BHGF	endogenous,in-man
C=C(C)C1=C2CCC(C=O)=CC[C@@]2(C)CC1	13432118	GISLTXAYUBNOMV-HNNXBMFYSA-N	216.324	3.968	50	1	BHGF	biogenic
CC1=C[C@@H]2[C@H](CCC(C=O)=CCC1)C2(C)C	2356451049	RYBZKMLXWMSTTA-UONOGXRCSA-N	218.340	3.904	50	1	BHGF	
C[C@H]1CC[C@H]2CC3=C(C=O)CC[C@]31C2(C)C	14637885	CTVHYJVDOJJYOA-ITDIGPHOSA-N	218.340	3.738	50	1	BHGF	biogenic
N#C/C(=C\c1ccncc1)c1c[nH]c2ccccc12	39190554	BTRXIJCDFXCYMC-UKTHLTGXSA-N	245.285	3.627	50	1	BHGF	
C=CCSSC[C@@H]1CC=CSC1	196188930	KITBDRDWJWSJFE-SECBINFHSA-N	218.412	3.821	50	1	BHGF	
C/C=C\[S@](=O)[C@H](CC)SS/C=C/C	14679903	ODTGLDLGRKWIAI-HENASCPDSA-N	236.427	3.920	50	1	BHGF	endogenous,in-man
C=CCc1c(CCl)nc2cccc3c2c1CC3	587208745	AHXJHWNPJJSXLF-UHFFFAOYSA-N	243.737	3.801	50	1	BHGF	
C=C(C=O)CC[C@H]1C(=C)CCCC1(C)C	13312638	WOGYNENARNGEFU-ZDUSSCGKSA-N	206.329	3.904	50	1	BHGF	biogenic
C=C(C)[C@@H]1CC[C@@]2(C1)C(C=O)=CCC[C@@H]2C	14714021	LOZBWHZPFWMSGC-GUTXKFCHSA-N	218.340	3.904	50	1	BHGF	biogenic
CC(=O)CC/C(=C\C=O)[C@]1(C)CCCC1(C)C	14693754	XIXWLCCEDTUEIX-NRUITVPNSA-N	236.355	3.697	50	1	BHGF	
C=CC1=CC[C@@H](Br)C(C)(C)[C@H]1Cl	43382118	OJGKICRNORIFDM-BDAKNGLRSA-N	249.579	3.900	50	1	BHGF	
C[C@@H]1CC[C@H]2CC3=C(C=O)CC[C@@]31C2(C)C	103146595	CTVHYJVDOJJYOA-GMXABZIVSA-N	218.340	3.738	50	1	BHGF	
CC(=O)N(/N=N\c1ccccc1)c1ccccc1	27992761	RDPZUAALNQXMDR-NXVVXOECSA-N	239.278	3.738	50	1	BHGF	
Cl[C@H]1CCCc2c1nc1cccc3c1c2CC3	587209401	OXGDSMRGHNCGIW-LBPRGKRZSA-N	243.737	3.950	50	1	BHGF	
Cc1ccc2c(c1)[C@@H]1CC[C@]2(C)OOC1(C)C	100829720	ALXPNLYWXCZUCG-WFASDCNBSA-N	232.323	3.828	50	1	BHGF	endogenous,in-man
C=C1CC[C@]2([C@@H](C)CCC=C(C)C=O)C[C@@H]12	2356442235	TWUDXLKLEGEXDM-SOUVJXGZSA-N	218.340	3.904	50	1	BHGF	
C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@H]2CC=C3C=O	238774032	KVVWGDCZYIDEHX-BPGGGUHBSA-N	218.340	3.594	50	1	BHGF	
Cc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1C	587009148	XHHBLHRCHFQJOE-QMMMGPOBSA-N	243.137	3.698	50	1	BHGF	
CC(C=O)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12	2356563147	RJZWGDPBGWGJNU-KWCYVHTRSA-N	218.340	3.904	50	1	BHGF	
C/C1=C/CC/C(C=O)=C/[C@@H]2[C@@H](CC1)C2(C)C	169295825	BLCUVJCHWZPQCX-SNYKMLLCSA-N	218.340	3.904	50	1	BHGF	
CC1=C2CCC(C=O)=C[C@]23[C@@H](CC1)C3(C)C	2356355812	HIRMQXYYHFGICI-DZGCQCFKSA-N	216.324	3.658	50	1	BHGF	
C=C1CC[C@H]2[C@H]1[C@H](C=C(C)C=O)CC[C@H]2C	2356433754	SZQNQOZSPFVMQH-FAAHXZRKSA-N	218.340	3.760	50	1	BHGF	
CCc1[nH]c2cccc(F)c2c1CCl	587633218	VRYQISZNMLTCKS-UHFFFAOYSA-N	211.667	3.608	50	1	BHGF	
CO[C@H]1C=C(C=O)CCC=C(C)CCC=C(C)C1	2356595600	NJHOIWKUIZAKAD-MRXNPFEDSA-N	248.366	3.983	50	1	BHGF	
Cc1c(CCCCl)nc2cccc3c2c1CC3	587209282	MVJVMEGZZHEIJN-UHFFFAOYSA-N	245.753	3.813	50	1	BHGF	
C=CCSSC[C@H]1CCC=CS1	196188917	DJCHPNCGKJWEQP-SECBINFHSA-N	218.412	3.963	50	1	BHGF	
C=CCCCC/C=C/C=C/C#CC#C/C=C\C=O	238774048	GTUMMNFTYXVUQK-ZVHWMEOJSA-N	238.330	3.607	50	1	BHGF	
C=C[C@]1(C)CC[C@@H](C(=C)C=O)C[C@H]1C(=C)C	15150074	DJZHNAGRSWMVPA-QLFBSQMISA-N	218.340	3.926	50	1	BHGF	biogenic,in-vitro
CC[C@@H](C)SSc1nccs1	38409903	NLEPKZJPFCAMTO-ZCFIWIBFSA-N	205.373	3.682	50	1	BHGF	
Fc1ccc2c(CCl)c(CCCl)[nH]c2c1	587632408	BGLXAZJHLJEFLR-UHFFFAOYSA-N	246.112	3.827	50	1	BHGF	
O=C(Cl)c1cc2cc(Cl)ccc2cc1O	169729298	RQZMLXKZLSBLPV-UHFFFAOYSA-N	241.073	3.578	50	1	BHGF	
CO[C@@H]1C=C(C=O)CCC=C(C)CCC=C(C)C1	2356595599	NJHOIWKUIZAKAD-INIZCTEOSA-N	248.366	3.983	50	1	BHGF	
C=C(C=O)[C@@H]1CC[C@H](C)[C@@H]2CCC(C)=C[C@@H]21	2356618447	SVAPNGMAOHQQFJ-MXAVVETBSA-N	218.340	3.760	50	1	BHGF	
C=CCSS[C@@H](CC)[S@@](=O)C=CC	2356604407	ZNCVCGZAKFLEMH-RNCFNFMXSA-N	236.427	3.572	50	1	BHGF	
CC(C)Cc1ccc([C@@H](C)C(=O)CCl)cc1	64503438	UEBRZRKLUGOMLR-LLVKDONJSA-N	238.758	3.797	50	1	BHGF	
CC=C[S@@](=O)[C@@H](CC)SSCCC	2356434157	HIHJEOZFTWFLTC-TVQRCGJNSA-N	238.443	3.796	50	1	BHGF	
C=C(C)[C@@H]1CCC(C=O)=C2CC[C@H](C)[C@@H]2C1	15264170	BEDIGDJDGGJUFI-ZOWXZIJZSA-N	218.340	3.904	50	1	BHGF	biogenic
Cc1cc(C)c2[nH]c([C@H](Cl)CCl)nc2c1	587009281	ZHNCLBCAJGTLLP-MRVPVSSYSA-N	243.137	3.698	50	1	BHGF	
CCCSS[C@H](CC)[S@@](=O)CCC	14680377	NIBWKLISDHVING-TVQRCGJNSA-N	240.459	3.673	50	1	BHGF	endogenous,in-man
C=C(C=O)CC[C@@H]1C(=C)CCCC1(C)C	13312640	WOGYNENARNGEFU-CYBMUJFWSA-N	206.329	3.904	50	1	BHGF	biogenic
N#CC(C#N)=C(C=Cc1ccccc1)C(F)(F)F	2356320183	LIEDKQDWZBDTDV-UHFFFAOYSA-N	248.207	3.606	50	1	BHGF	
CCCCCCCCOOC(C)(C)OC	38158521	AMJUZTADHFEWOB-UHFFFAOYSA-N	218.337	3.678	50	1	BHGF	
O=C1C[C@@H](Cl)c2c(Cl)sc(Cl)c21	3975574	HQIUNWVVIXWUNN-UWTATZPHSA-N	241.526	3.921	50	1	BHGF	
C/C(C=O)=C/CC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C	14690773	SHEUEEZGXLCROM-PUVAYXBBSA-N	218.340	3.594	50	1	BHGF	endogenous,in-man
CCc1c(CCl)[nH]c2cccc(F)c12	587632088	FDHOSGAFBHDEAV-UHFFFAOYSA-N	211.667	3.608	50	1	BHGF	
CC1=CC[C@@H]2[C@H]3C[C@H](C)[C@]4(C)C[C@@H](OO[C@]24C)[C@@H]13	238770723	OMLRDKBURRKDJF-JGSKOAMGSA-N	248.366	3.724	50	1	BHGF	
CC1(C)CCC[C@@]2(C)CC=C(C=O)[C@@H]3C[C@]312	238755889	CLNRASCYJGCDIN-QEJZJMRPSA-N	218.340	3.738	50	1	BHGF	
Fc1cccc2[nH]c(CCl)c(CCl)c12	587632657	GKLMPQXNVXQIAC-UHFFFAOYSA-N	232.085	3.785	50	1	BHGF	
C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(\C)C=O	114311739	YFOIGZMLDYUPOI-UAAWINJSSA-N	218.340	3.904	50	1	BHGF	
Cc1ccc(/C(C#N)=C/c2ccc[nH]2)c(C)c1	40767514	KYCQVKHJCOFUFE-UKTHLTGXSA-N	222.291	3.696	50	1	BHGF	
Cc1cc(F)c2[nH]c([C@H](Cl)CCl)nc2c1	587008277	MXEPGOOKYCJTAQ-ZCFIWIBFSA-N	247.100	3.529	50	1	BHGF	
CC(C)(c1cccnc1)[C@@H](Cl)c1cccnc1	29548468	VVJXUKVBHKTNGD-ZDUSSCGKSA-N	246.741	3.734	50	1	BHGF	in-vivo
C[C@@H]1CC[C@]2(N=C=O)[C@H](C)CC[C@@H]3[C@H]([C@@H]12)C3(C)C	2356667105	IDVPXJVHTQHVBE-XFBSOKCSSA-N	247.382	3.809	50	1	BHGF	
CC1(C)[C@@H](Cl)/C(=C/CCl)C=C[C@H]1Cl	43381940	HISRQLKATUAPCT-FQDVODHFSA-N	239.573	3.962	50	1	BHGF	
C=CCSS[C@H](CC)[S@](=O)C=CC	2356604410	ZNCVCGZAKFLEMH-TVQRCGJNSA-N	236.427	3.572	50	1	BHGF	
C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(/C)C=O	14690729	YFOIGZMLDYUPOI-GMRLKCGNSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
N[C@@H]1C[C@H](Cl)c2c(Cl)sc(Cl)c21	1655383	OZERQYIZQFSNON-STHAYSLISA-N	242.558	3.738	50	1	BHGF	
C=C(C)[C@@H]1OOC2(CCCC2)O[C@H]1C(C)(C)C	44247376	QIMIRGFMTKZKTB-NWDGAFQWSA-N	240.343	3.595	50	1	BHGF	
CC1=CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C	196136360	KULLMVZATQYVNT-LBPRGKRZSA-N	240.419	3.686	50	1	BHGF	
CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@@](C)(C=C12)OO3	103566239	GTTLFWBBABXFSP-MYZSUADSSA-N	236.355	3.868	50	1	BHGF	biogenic,in-vitro
CCCSS[C@@H](CC)[S@@](=O)CCC	14680375	NIBWKLISDHVING-NOZJJQNGSA-N	240.459	3.673	50	1	BHGF	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@@H]2C1	15206210	HAGXJRWOGHAEIY-SNPRPXQTSA-N	218.340	3.904	50	1	BHGF	biogenic
C/C=C/SS[C@@H](CC)[S@@](=O)/C=C/C	36421474	ODTGLDLGRKWIAI-DNDUALOWSA-N	236.427	3.920	50	1	BHGF	
N#C/C(=C\c1c[nH]c2ccccc12)c1cccnc1	145067799	IDLJFNOCKSGJES-MDWZMJQESA-N	245.285	3.627	50	1	BHGF	
C=C(C)[C@@H]1C=C2C(C=O)=CC=C2C(C)=CC1	5767114	XFQHUKCOVBABSG-LBPRGKRZSA-N	212.292	3.520	50	1	BHGF	biogenic
Cc1c(CCCCl)[nH]c2cc(F)ccc12	587632951	PLWNIOQTAIOFQL-UHFFFAOYSA-N	225.694	3.787	50	1	BHGF	
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(\C)C=O	70455036	YFOIGZMLDYUPOI-BFONTGBQSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
C=CC#CC1=CC=C(C#CC=CC)SS1	2356402207	BRNWZEWZQOZQCQ-UHFFFAOYSA-N	230.357	3.918	50	1	BHGF	
CC(C)[C@H]1CC[C@@H](C)[C@@]23CC[C@@](C)(C=C12)OO3	138609088	GTTLFWBBABXFSP-UXOAXIEHSA-N	236.355	3.868	50	1	BHGF	
CC1=C[C@H]2[C@H](C(C)C)CC=C(C=O)[C@@H]2CC1	14918076	DNHAZRYDTSOZHV-KKUMJFAQSA-N	218.340	3.760	50	1	BHGF	biogenic
C/C=C/SS[C@H](CC)[S@@](=O)CCC	14679963	SNJBWARSGMEACP-HPLTYAJESA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
CC1=C[C@@H]2C(=C(C)C=O)CC[C@H](C)[C@H]2CC1	13381185	HKDGBQGANZMYAA-LNSITVRQSA-N	218.340	3.904	50	1	BHGF	biogenic
C=CC#CC1=CC=C(C#C/C=C\C)SS1	238785332	BRNWZEWZQOZQCQ-HYXAFXHYSA-N	230.357	3.918	50	1	BHGF	
C=CC[S@](=O)[C@H](CC)SSC=CC	2356383701	VNGASBNMHZVNNX-RNCFNFMXSA-N	236.427	3.572	50	1	BHGF	
CC(C)[C@H]1CC[C@H](C)[C@@]23CC[C@](C)(C=C12)OO3	103566248	GTTLFWBBABXFSP-MXYBEHONSA-N	236.355	3.868	50	1	BHGF	biogenic,in-vitro
C=C1CC[C@]2([C@@H](C)CCC=C(C)C=O)C[C@H]12	2356442234	TWUDXLKLEGEXDM-RRFJBIMHSA-N	218.340	3.904	50	1	BHGF	
O=C1C[C@H](Cl)c2c(Cl)sc(Cl)c21	1552855	HQIUNWVVIXWUNN-REOHCLBHSA-N	241.526	3.921	50	1	BHGF	
CC1=C[C@@H]2[C@@H](CCC(C=O)=CCC1)C2(C)C	2356451050	RYBZKMLXWMSTTA-ZIAGYGMSSA-N	218.340	3.904	50	1	BHGF	
CC(=O)CCC=C(C)CCC(=CC=O)C(C)C	2356693563	KBIOFGFPHRUMKO-UHFFFAOYSA-N	236.355	3.863	50	1	BHGF	
C/C(C=O)=C/CC[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238736856	SHEUEEZGXLCROM-RCHBNDMJSA-N	218.340	3.594	50	1	BHGF	
C=CCSS[C@H](CC)[S@@](=O)C=CC	2356604412	ZNCVCGZAKFLEMH-ZANVPECISA-N	236.427	3.572	50	1	BHGF	
C[C@@H](Cl)C(=O)c1coc2ccc(Cl)cc12	587277860	GCMNHAIEFRSDCT-ZCFIWIBFSA-N	243.089	3.896	50	1	BHGF	
C/C(C=O)=C/CC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C	100781096	SHEUEEZGXLCROM-ORFVJADPSA-N	218.340	3.594	50	1	BHGF	endogenous,in-man
CC(C=O)=CCC[C@@H](C)c1ccc(C)cc1O	2356798068	OVFRNQQTTWXPNU-CYBMUJFWSA-N	232.323	3.730	50	1	BHGF	
C=C1CCC[C@]2(C)CC[C@@H](C(=C)C=O)C[C@H]12	28457034	QTCANKDTWWSCMR-RBSFLKMASA-N	218.340	3.904	50	1	BHGF	
CCCCOC(OCCCC)C(Cl)Cl	103203094	AHTZTJBVSADZAE-UHFFFAOYSA-N	243.174	3.750	50	1	BHGF	
CC1=C[C@H]2OO[C@@H]1C[C@@H]2[C@]1(C)CCCC1(C)C	169649820	QUOPFVBLFJCQJL-JLNYLFASSA-N	236.355	3.868	50	1	BHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2CC=O	34147501	KHOLGGKSBXYXKF-OFQRWUPVSA-N	248.366	3.553	50	1	BHGF	
CC1(C)[C@@H](Cl)C(=CCCl)C=C[C@H]1Cl	2356462853	HISRQLKATUAPCT-BDAKNGLRSA-N	239.573	3.962	50	1	BHGF	
C/C1=C\[C@@H]2[C@H](CC/C(C=O)=C/CC1)C2(C)C	238774793	RYBZKMLXWMSTTA-BRNABIDRSA-N	218.340	3.904	50	1	BHGF	
C=C(C)C1=C2CCC(C=O)=CC[C@]2(C)CC1	13432116	GISLTXAYUBNOMV-OAHLLOKOSA-N	216.324	3.968	50	1	BHGF	biogenic
Cc1c(CCCCl)[nH]c2cccc(F)c12	587633208	VDYJAOHUXBWMHC-UHFFFAOYSA-N	225.694	3.787	50	1	BHGF	
CCCN(CCC)C1CCC(=CC#N)CC1	13805536	FMKZTRTUGPXJFV-UHFFFAOYSA-N	220.360	3.501	50	1	BHGF	in-vivo
Cc1ccc(C)c2[nH]c([C@@H](Cl)CCl)nc12	587008526	PBNMLPRTDZBQRM-QMMMGPOBSA-N	243.137	3.698	50	1	BHGF	
CC[C@H](C)OSSO[C@@H](C)CC	59280489	COZUQRLRJAMOQV-YUMQZZPRSA-N	210.364	3.828	50	1	BHGF	
CCCCCC/C=C/C=C/C#CC#C/C=C/C=O	165729231	KOADWDSWVMHJQG-YJWTVKCOSA-N	240.346	3.831	50	1	BHGF	
C=C1CC[C@]2([C@H](C)CCC=C(C)C=O)C[C@@H]12	2356442232	TWUDXLKLEGEXDM-QLFBSQMISA-N	218.340	3.904	50	1	BHGF	
CC1=CCC(=C(C)C)C=C2C(C=O)=CC=C12	15264755	FEBXUENIODQFOT-UHFFFAOYSA-N	212.292	3.665	50	1	BHGF	biogenic
C=CC1=CC[C@H](Br)C(C)(C)[C@@H]1Cl	43382119	OJGKICRNORIFDM-DTWKUNHWSA-N	249.579	3.900	50	1	BHGF	
C=CCSS[C@H](CC)[S@](=O)/C=C/C	14679926	ZNCVCGZAKFLEMH-KNBOPZOBSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
CC(C)=C/C=C\[C@@H](C)/C=C/C=C(\C)C=O	14822948	QACWQRGSTMMIFT-TUWQPZGBSA-N	204.313	3.846	50	1	BHGF	
CC(/C=C/C=C(C)/C=C/c1ccco1)=C\C=O	29335327	ANEMXQUKRSQNSN-JTOSQBKSSA-N	228.291	3.941	50	1	BHGF	
CC(C)[C@H]1CC[C@H](C)[C@@]23CC[C@@](C)(C=C12)OO3	95914284	GTTLFWBBABXFSP-NEBZKDRISA-N	236.355	3.868	50	1	BHGF	biogenic,in-vitro
CC(C)[C@H]1OO[C@@]2(C)CC[C@H]3[C@H](C)CC[C@]31C2	95914440	CVLOTRRVFUWEST-SEBNEYGDSA-N	238.371	3.948	50	1	BHGF	biogenic,in-vitro
C=C1CC[C@@H]2[C@H](C)CC[C@@H](/C=C(\C)C=O)[C@H]12	238767779	SZQNQOZSPFVMQH-FYYNJVHKSA-N	218.340	3.760	50	1	BHGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(Cl)cc1F	35785399	MYIHFSBDAZGXMP-RMKNXTFCSA-N	246.672	3.871	50	1	BHGF	
C=C(C)[C@@H]1CC[C@H](C)[C@@H]2CCC(C=O)=C[C@H]21	14918183	LVCGZHGCDKOJFV-MXAVVETBSA-N	218.340	3.760	50	1	BHGF	biogenic
C=C(C)[C@@H]1CC[C@H](C)[C@H]2CCC(C=O)=C[C@H]12	13381283	LVCGZHGCDKOJFV-SPWCGHHHSA-N	218.340	3.760	50	1	BHGF	biogenic
Fc1ccc2c(CCCl)c(CCl)[nH]c2c1	587632863	LAXWYENOIXTHSM-UHFFFAOYSA-N	246.112	3.827	50	1	BHGF	
CC(C=O)=CCC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	2356542067	SHEUEEZGXLCROM-PEGGXJLSSA-N	218.340	3.594	50	1	BHGF	
S=C=Nc1ccc2oc(-c3ccco3)nc2c1	28086901	PFGDDSHVOJABRE-UHFFFAOYSA-N	242.259	3.822	50	1	BHGF	
CC=CSS[C@H](CC)[S@@](=O)C=CC	2356576104	ODTGLDLGRKWIAI-ZANVPECISA-N	236.427	3.920	50	1	BHGF	
C=C1CCC=C(C=O)CC[C@H]2[C@H]1CC2(C)C	2356554416	PDGJMGSNVOPQRK-KBPBESRZSA-N	218.340	3.904	50	1	BHGF	
C/C=C/[S@@](=O)[C@@H](CC)SSCCC	14680314	HIHJEOZFTWFLTC-KNBOPZOBSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
N#Cc1ccc2c(C(=O)CCCCl)coc2c1	587278980	YKWJEWMYYFBVOY-UHFFFAOYSA-N	247.681	3.506	50	1	BHGF	
CC1=C2[C@@H](CC1)[C@@H](C)CC[C@@H]2/C=C(\C)C=O	14827129	RJZWGDPBGWGJNU-XYNMTXFFSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
CC=CSS[C@@H](CC)[S@@](=O)C=CC	2356576102	ODTGLDLGRKWIAI-RNCFNFMXSA-N	236.427	3.920	50	1	BHGF	
CC1=C[C@H]2[C@@H](CC1)C(C=O)=CC[C@@H]2C(C)C	13381216	DNHAZRYDTSOZHV-QLFBSQMISA-N	218.340	3.760	50	1	BHGF	
C[C@@]12CCC[C@]1(C)[C@H]1C[C@]2(C)CC=C1C=O	15265901	GVADVPQNXLRSBB-XQLPTFJDSA-N	218.340	3.738	50	1	BHGF	
Cc1ccc2c(c1)[C@@H]1CC[C@@]2(C)OOC1(C)C	85665897	ALXPNLYWXCZUCG-SWLSCSKDSA-N	232.323	3.828	50	1	BHGF	endogenous,in-man
C=C[C@H]1OCCC[C@H]1O[Si](C)(C)C(C)(C)C	195218323	PFLKVBMHLMFJIS-VXGBXAGGSA-N	242.435	3.742	50	1	BHGF	
ClCCCCc1cc2c3c(cccc3n1)CC2	587209756	WFZTWLPLKZSOCU-UHFFFAOYSA-N	245.753	3.895	50	1	BHGF	
C=C(C)[C@]1(OO)CC[C@@]2(C)[C@@H]1[C@@H]1[C@@H](C)CC[C@H]12	2356464117	YQCPSQZKRUVQOR-MZHQWRCYSA-N	236.355	3.883	50	1	BHGF	
CCCCCCC=CC=CC#CC#CC=CC=O	2356649382	KOADWDSWVMHJQG-UHFFFAOYSA-N	240.346	3.831	50	1	BHGF	
C=C(C)[C@@H]1CC[C@]2(C1)C(C=O)=CCC[C@@H]2C	14714017	LOZBWHZPFWMSGC-GZBFAFLISA-N	218.340	3.904	50	1	BHGF	biogenic
C1=C[C@@H](C2CCCC2)OO[C@H]1C1CCCC1	38158595	GNOIBLWMYCDPJA-OKILXGFUSA-N	222.328	3.622	50	1	BHGF	
C=C(C)[C@H](CC/C(=C/CCl)CCl)OC	137416692	BEFGZSRQCOTMHP-YAEJEKNGSA-N	237.170	3.762	50	1	BHGF	
C[C@@H]1CC[C@@H]2CC3=C(C=O)CC[C@@]31C2(C)C	238751419	CTVHYJVDOJJYOA-HCKVZZMMSA-N	218.340	3.738	50	1	BHGF	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)C=O	100780593	YFOIGZMLDYUPOI-XDLSPAJHSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
C=CC1=CC[C@H](Br)C(C)(C)[C@H]1Cl	1653300	OJGKICRNORIFDM-IUCAKERBSA-N	249.579	3.900	50	1	BHGF	biogenic
O[C@@H]1C[C@H](Cl)c2c(Cl)sc(Cl)c21	5851577	KEWSPFNPIRCKQG-STHAYSLISA-N	243.542	3.772	50	1	BHGF	
CC(C)[C@H]1CC[C@]2(C)CC=C(C=O)CC=C12	13431979	SZOHSTQGGUHULY-HIFRSBDPSA-N	218.340	3.904	50	1	BHGF	biogenic
C=CCCCC/C=C/C=C\C#CC#C/C=C\C=O	238785802	GTUMMNFTYXVUQK-BWHMNAFVSA-N	238.330	3.607	50	1	BHGF	
CC(C)CC(=O)C[C@@H](C)[C@@H]1CC=C(C=O)CC1	14619048	LEDGOLZBOCYDRZ-TZMCWYRMSA-N	236.355	3.553	50	1	BHGF	biogenic
ClC[C@H](Cl)c1nc2cccc(Cl)c2[nH]1	587008864	REIKKQZGUHHLSP-LURJTMIESA-N	249.528	3.735	50	1	BHGF	
C=C1CCC=C(C=O)CC[C@@H]2[C@H]1CC2(C)C	2356554422	PDGJMGSNVOPQRK-UONOGXRCSA-N	218.340	3.904	50	1	BHGF	
CC(C)[C@@H]1CC[C@]2(C)CC=C(C=O)CC=C12	13431977	SZOHSTQGGUHULY-ZFWWWQNUSA-N	218.340	3.904	50	1	BHGF	biogenic
CC(C)=CC=C[C@@H](C)C=CC=C(C)C=O	2356451739	QACWQRGSTMMIFT-CYBMUJFWSA-N	204.313	3.846	50	1	BHGF	
C[C@H]1CC[C@]2(C)C(C=O)=C[C@@]3(C)CCC[C@@]123	85944177	JATAJKGJNRBDBZ-MYPMTAMASA-N	218.340	3.738	50	1	BHGF	
CSSc1ccc2ccccc2n1	42892222	BTANNIWKLGZHEH-UHFFFAOYSA-N	207.323	3.605	50	1	BHGF	
CC1=C[C@H]2[C@@H](CCC(C=O)=CCC1)C2(C)C	2356451048	RYBZKMLXWMSTTA-KGLIPLIRSA-N	218.340	3.904	50	1	BHGF	
CC1(C)CSCC(C)(C)SS1	14764842	QDXOOHVXMOYVLQ-UHFFFAOYSA-N	208.417	3.672	50	1	BHGF	biogenic
C=C(C=O)[C@@H]1CC[C@H](C)[C@@H]2CCC(C)=C[C@H]21	2356618446	SVAPNGMAOHQQFJ-CYUUQNCZSA-N	218.340	3.760	50	1	BHGF	
CC(C)(/C=C/C[C@]1(C)C2C[C@H]3[C@@H](C2)C31C)OO	85845200	GGZBQFCHIVQVGC-GTARQEJSSA-N	236.355	3.883	50	1	BHGF	biogenic,in-vitro
CC(=O)N(/N=N/c1ccccc1)c1ccccc1	100991515	RDPZUAALNQXMDR-FOCLMDBBSA-N	239.278	3.738	50	1	BHGF	
C=CC[S@@](=O)[C@@H](CC)SS/C=C/C	14679916	VNGASBNMHZVNNX-PSRAIUGVSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
CCCCCc1cccc(NC(=O)CCl)c1	53295354	HGTXBSFVYTVZBC-UHFFFAOYSA-N	239.746	3.597	50	1	BHGF	
CC(C)=CCCC1=CC=C(C=O)[C@@H](C)C1	40836174	UQNKRJKKVNKJNB-LBPRGKRZSA-N	204.313	3.824	50	1	BHGF	
C[C@@H]1CC[C@H]2C(C=O)=C[C@H]3CC(C)(C)C[C@@]132	59778897	JWMGZDVPJPOYGL-GVUJHPQVSA-N	218.340	3.594	50	1	BHGF	
C[C@@H](Cl)c1cc2c3c(cccc3n1)CC2	587208900	DHPDFJYWCJUOQI-MRVPVSSYSA-N	217.699	3.633	50	1	BHGF	
C=C(C)[C@@H](CCC(=CCCl)CCl)OC	2356636958	BEFGZSRQCOTMHP-LLVKDONJSA-N	237.170	3.762	50	1	BHGF	
CC(C=O)=CCC[C@H](C)c1ccc(C=O)cc1	2356671625	GCSPSGDYCKIYDX-ZDUSSCGKSA-N	230.307	3.528	50	1	BHGF	
C/C1=C\CC/C(C=O)=C/[C@@H]2[C@H](CC1)C2(C)C	103559046	BLCUVJCHWZPQCX-AFONJYSOSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
N#C/C(=C\c1ccccn1)c1c[nH]c2ccccc12	39190547	ZLTKBFULUNYSRN-FMIVXFBMSA-N	245.285	3.627	50	1	BHGF	
C=CCCCCC/C=C\CC#CC#C/C=C/C=O	206584629	YUZVIKNWYYVSOJ-ZHEVCFECSA-N	240.346	3.831	50	1	BHGF	
C=C(C)[C@@H]1CC[C@]2(C1)C(C=O)=CCC[C@H]2C	14714016	LOZBWHZPFWMSGC-UMVBOHGHSA-N	218.340	3.904	50	1	BHGF	biogenic
C=CC[S@](=O)[C@@H](CC)SSC=CC	2356383703	VNGASBNMHZVNNX-ZANVPECISA-N	236.427	3.572	50	1	BHGF	
ClC[C@H](Cl)c1nc2ccc(Cl)cc2[nH]1	587007484	DNNODKZRMYRKJR-LURJTMIESA-N	249.528	3.735	50	1	BHGF	
C/C1=C\CC/C(C=O)=C\[C@H]2[C@@H](CC1)C2(C)C	169647748	BLCUVJCHWZPQCX-CGXWQUESSA-N	218.340	3.904	50	1	BHGF	
Cc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1C	587008923	RZUCSZIPSHTKFI-QMMMGPOBSA-N	243.137	3.698	50	1	BHGF	
C1CCC2(CC1)CC1(CCCCC1)OO2	44086863	XFYVPPKKTZWMMT-UHFFFAOYSA-N	210.317	3.744	50	1	BHGF	
C1=C[C@H](c2ccccc2)OO[C@@H]1c1ccccc1	38158592	BOVVAVUDVXZHEI-IYBDPMFKSA-N	238.286	3.987	50	1	BHGF	
CC1(C)CCC[C@]2(C)CC=C(C=O)[C@H]3C[C@@]312	14766746	CLNRASCYJGCDIN-BPLDGKMQSA-N	218.340	3.738	50	1	BHGF	biogenic
CCc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007298	BTSLPKUDNHEDJD-QMMMGPOBSA-N	243.137	3.644	50	1	BHGF	
CC1=C[C@@H]2C(=C(C)C=O)CC[C@H](C)[C@@H]2CC1	14918046	HKDGBQGANZMYAA-WHOFXGATSA-N	218.340	3.904	50	1	BHGF	biogenic
CC(C)SSc1nc2ccccc2[nH]1	95593979	HCIGVHPYUKXNNM-UHFFFAOYSA-N	224.354	3.712	50	1	BHGF	
C=C[C@]1(C)CC[C@H](C(=C)C=O)C[C@@H]1C(=C)C	15150073	DJZHNAGRSWMVPA-RRFJBIMHSA-N	218.340	3.926	50	1	BHGF	biogenic
CN(C)c1ccc(/C(C#N)=C/c2ccccc2)cc1	84653609	VIPAHHKUKYJKEV-FOWTUZBSSA-N	248.329	3.817	50	1	BHGF	
CC(C)=CC=C[C@H](C)C=CC=C(C)C=O	2356451740	QACWQRGSTMMIFT-ZDUSSCGKSA-N	204.313	3.846	50	1	BHGF	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C=O)=CCC[C@H]2C	14714019	LOZBWHZPFWMSGC-NFAWXSAZSA-N	218.340	3.904	50	1	BHGF	biogenic
CC1=C(C#N)[C@H](C)C2=C(O)CC(C)(C)CC2=N1	19300940	SKWDBJSLTWMIGW-QMMMGPOBSA-N	230.311	3.507	50	1	BHGF	
CC=C[S@](=O)[C@@H](CC)SSCCC	2356434158	HIHJEOZFTWFLTC-ZANVPECISA-N	238.443	3.796	50	1	BHGF	
C[C@@H]1CC[C@@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@@]321	59778909	JWMGZDVPJPOYGL-BPGGGUHBSA-N	218.340	3.594	50	1	BHGF	
O=C1C(CCl)=Cc2cccc3cccc1c23	148659955	DFWMXCVWCOMJGZ-UHFFFAOYSA-N	228.678	3.658	50	1	BHGF	
CC(C=O)=C[C@@H]1CC2=C(C)CC[C@@H]2[C@H](C)C1	2356533760	RZNCIJGQYRASEV-HZSPNIEDSA-N	218.340	3.904	50	1	BHGF	
CC1=C[C@H]2[C@H](CCC(C=O)=CCC1)C2(C)C	2356451047	RYBZKMLXWMSTTA-KBPBESRZSA-N	218.340	3.904	50	1	BHGF	
S=C=NCCCCSCc1ccccc1	96922874	ABHRZPUEJSSKCY-UHFFFAOYSA-N	237.393	3.803	50	1	BHGF	
CC(=O)CC/C=C(\C)CC/C(=C\C=O)C(C)C	238777142	KBIOFGFPHRUMKO-ADEQXRJWSA-N	236.355	3.863	50	1	BHGF	
CO[C@H]1/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)C1	34522746	NJHOIWKUIZAKAD-XAKAHZIESA-N	248.366	3.983	50	1	BHGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(F)c(Cl)c1	35803898	ISKOZHHFGWWYER-UXBLZVDNSA-N	246.672	3.871	50	1	BHGF	
CC1=C2C[C@@H](/C=C(\C)C=O)C[C@H](C)[C@@H]2CC1	70454999	RZNCIJGQYRASEV-GHKOFPOXSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
CC(C=O)=C[C@@H]1CC2=C(C)CC[C@@H]2[C@@H](C)C1	2356533762	RZNCIJGQYRASEV-MELADBBJSA-N	218.340	3.904	50	1	BHGF	
Cc1ccc2nc([C@H](Cl)CCl)[nH]c2c1C	587009147	XHHBLHRCHFQJOE-MRVPVSSYSA-N	243.137	3.698	50	1	BHGF	
Cc1[nH]c2cc(F)ccc2c1CCCCl	587632433	BSBXTZLYUBFUFY-UHFFFAOYSA-N	225.694	3.787	50	1	BHGF	
C=C1CC[C@]2([C@H](C)CCC=C(C)C=O)C[C@H]12	2356442233	TWUDXLKLEGEXDM-RBSFLKMASA-N	218.340	3.904	50	1	BHGF	
C=C1CC[C@]2([C@@H](C)CC/C=C(\C)C=O)C[C@H]12	238762669	TWUDXLKLEGEXDM-PPUYGKSJSA-N	218.340	3.904	50	1	BHGF	
C=C(C)[C@@H]1CCC(C=O)=C2CC[C@@H](C)[C@@H]2C1	15264167	BEDIGDJDGGJUFI-JMSVASOKSA-N	218.340	3.904	50	1	BHGF	biogenic
CC(C)(/C=C/C[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C)OO	238743427	GGZBQFCHIVQVGC-ZGVOOZQTSA-N	236.355	3.883	50	1	BHGF	
CC1=CC[C@@H]2C(C=O)=CC[C@H](C(C)C)C[C@@H]12	238765085	KOPLSNYTFLKVCJ-CFVMTHIKSA-N	218.340	3.760	50	1	BHGF	
Cc1cc2nc([C@H](Cl)CCl)[nH]c2cc1F	587008845	QYPVZTSHJNWMRH-ZCFIWIBFSA-N	247.100	3.529	50	1	BHGF	
C=C(C)[C@H](CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C)OO	103556667	AMBZSKISZMROPK-CZFYFISASA-N	236.355	3.883	50	1	BHGF	biogenic,in-vitro
Cc1ccc(C2=CC=C(C=O)C(C)(C)C2)o1	40980949	HKBJWEWXJRDDNS-UHFFFAOYSA-N	216.280	3.527	50	1	BHGF	
C=C1CC[C@@H](C(C)C)[C@]12CC=C(C=O)CC2	299869823	VJYYDWFXHYZJMS-GJZGRUSLSA-N	218.340	3.904	50	1	BHGF	
C=CC[S@](=O)[C@H](CC)SS/C=C/C	14679914	VNGASBNMHZVNNX-IREOPUJRSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
O=C(CCl)c1coc2ccc(Cl)cc12	587278376	KZYBNUHXBFCIPC-UHFFFAOYSA-N	229.062	3.508	50	1	BHGF	
C/C=C/[S@](=O)[C@@H](CC)SSCCC	14680310	HIHJEOZFTWFLTC-CWVOPPJFSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
N[C@H]1C[C@@H](Cl)c2c(Cl)sc(Cl)c21	1655787	OZERQYIZQFSNON-GBXIJSLDSA-N	242.558	3.738	50	1	BHGF	
C/C(C=O)=C\CC[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238735479	SHEUEEZGXLCROM-AHSSINCXSA-N	218.340	3.594	50	1	BHGF	
Cc1cc(C)c2[nH]c([C@@H](Cl)CCl)nc2c1	587009283	ZHNCLBCAJGTLLP-QMMMGPOBSA-N	243.137	3.698	50	1	BHGF	
COc1c(CCl)[nH]c2ccc(F)c(Cl)c12	587627961	CVLUYOTUXFQQHW-UHFFFAOYSA-N	248.084	3.708	50	1	BHGF	
C=C[C@](C)(O)CCC=C(C)CCC=C(C)C=O	2356620589	YFRYWBKXJHBSNO-HNNXBMFYSA-N	236.355	3.575	50	1	BHGF	
Fc1cccc2[nH]c(CCCl)c(CCl)c12	587632946	PGLXPHZYDHYYIH-UHFFFAOYSA-N	246.112	3.827	50	1	BHGF	
C=C(C)[C@@]1(OO)CC[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	43606252	YQCPSQZKRUVQOR-DXUDUQDWSA-N	236.355	3.883	50	1	BHGF	
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC=C(C=O)[C@@]21C3	139395185	XKFZSRUWOAGKRT-MPXAEWJHSA-N	218.340	3.594	50	1	BHGF	
CC1=C[C@@H]2C(=C(C)C=O)CC[C@@H](C)[C@H]2CC1	13381184	HKDGBQGANZMYAA-KYOSRNDESA-N	218.340	3.904	50	1	BHGF	biogenic
CO[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(/C)C1	95913418	NJHOIWKUIZAKAD-IGHYJPAESA-N	248.366	3.983	50	1	BHGF	biogenic,in-vitro
CC(C)(C=CC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C)OO	2356560789	GGZBQFCHIVQVGC-GBZPBQOJSA-N	236.355	3.883	50	1	BHGF	
C/C1=C\CC/C(C=O)=C\[C@@H]2[C@@H](CC1)C2(C)C	103088974	BLCUVJCHWZPQCX-DEYGBIPTSA-N	218.340	3.904	50	1	BHGF	
Cl[C@H]1CCc2c1nc1cccc3c1c2CC3	587209085	IZWUQUUNEHOQIM-NSHDSACASA-N	229.710	3.560	50	1	BHGF	
CC1=C2CCC(C=O)=C[C@@]23[C@H](CC1)C3(C)C	2356355813	HIRMQXYYHFGICI-HIFRSBDPSA-N	216.324	3.658	50	1	BHGF	
N[C@@H]1C[C@@H](Cl)c2c(Cl)sc(Cl)c21	1655384	OZERQYIZQFSNON-PWNYCUMCSA-N	242.558	3.738	50	1	BHGF	
C[C@H]1CCC[C@@]2(C)C=C(C=O)[C@H]3CC[C@@]12C3	86049740	GRQKZQUMERXVOL-NZBPQXDJSA-N	218.340	3.738	50	1	BHGF	
CC[Si](CC)(CC)O[C@H](S)C(C)C	1911583848	GHGHCGQEWOYPGX-SNVBAGLBSA-N	220.454	3.920	50	1	BHGF	
C/C=C/[S@](=O)[C@H](CC)SSCCC	14680308	HIHJEOZFTWFLTC-MVFNXAMHSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
CC1=C2CCC(C=O)=C[C@]23[C@H](CC1)C3(C)C	2356355815	HIRMQXYYHFGICI-UKRRQHHQSA-N	216.324	3.658	50	1	BHGF	
C=CC1=CC[C@@H](Br)C(C)(C)[C@@H]1Cl	1653301	OJGKICRNORIFDM-RKDXNWHRSA-N	249.579	3.900	50	1	BHGF	biogenic
CC(C)Cc1ccc([C@H](C)C(=O)CCl)cc1	64503441	UEBRZRKLUGOMLR-NSHDSACASA-N	238.758	3.797	50	1	BHGF	
CC(C=O)=C[C@@H]1CC2=C(C)CC[C@H]2[C@H](C)C1	2356533763	RZNCIJGQYRASEV-RDBSUJKOSA-N	218.340	3.904	50	1	BHGF	
N#CSCCOc1ccc(Cl)cc1Cl	29544375	MLKHVTVNCIOXRX-UHFFFAOYSA-N	248.134	3.586	50	1	BHGF	
C=C(C)[C@H]1OOC2(CCCC2)O[C@H]1C(C)(C)C	44247374	QIMIRGFMTKZKTB-VXGBXAGGSA-N	240.343	3.595	50	1	BHGF	
Cc1ccc2c(c1)[C@@]1(C(C)C)CC[C@@]2(C)OO1	2356827730	IOWJIJRXPLIPRQ-CABCVRRESA-N	232.323	3.817	50	1	BHGF	
Cc1c(CBr)[nH]c2cc(F)ccc12	587633009	VWCADAAFAIHSPW-UHFFFAOYSA-N	242.091	3.510	50	1	BHGF	
CC(C)CC(=O)C[C@@H](C)[C@H]1CC=C(C=O)CC1	14619046	LEDGOLZBOCYDRZ-OCCSQVGLSA-N	236.355	3.553	50	1	BHGF	biogenic
N#C/C(=C\c1ccc[nH]1)c1cccc(Cl)c1	38235336	BFWVNKOZJBLAFH-DHZHZOJOSA-N	228.682	3.732	50	1	BHGF	
C/C=C/SS[C@H](CC)[S@](=O)CCC	14679961	SNJBWARSGMEACP-PSRAIUGVSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
Cc1ccc(C)c2[nH]c([C@H](Cl)CCl)nc12	587008523	PBNMLPRTDZBQRM-MRVPVSSYSA-N	243.137	3.698	50	1	BHGF	
CC(C=O)=CCC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C	2356542066	SHEUEEZGXLCROM-BSMMKNRVSA-N	218.340	3.594	50	1	BHGF	
C=C(C)[C@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12	13432043	FJLQWQUZCQLZHA-RBSFLKMASA-N	218.340	3.904	50	1	BHGF	
CC1=C[C@@H]2[C@H](CC1)C(C=O)=CC[C@@H]2C(C)C	13381217	DNHAZRYDTSOZHV-KFWWJZLASA-N	218.340	3.760	50	1	BHGF	biogenic,in-vitro
C=C1CC[C@]2([C@H](C)CC/C=C(\C)C=O)C[C@H]12	257549437	TWUDXLKLEGEXDM-SHQHOBDFSA-N	218.340	3.904	50	1	BHGF	
CCc1[nH]c2cc(F)ccc2c1CCCl	587632685	HKMSUWBNECGSCU-UHFFFAOYSA-N	225.694	3.651	50	1	BHGF	
N#CC1=Cc2ccc(-c3cccnc3)cc2CC1	40873020	ABEYVGWQDFHEFT-UHFFFAOYSA-N	232.286	3.602	50	1	BHGF	
C/C1=C\CC/C(C=O)=C\[C@H]2[C@H](CC1)C2(C)C	238757326	BLCUVJCHWZPQCX-IOGNAORRSA-N	218.340	3.904	50	1	BHGF	
C/C(C=O)=C\CC[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C	238777635	SHEUEEZGXLCROM-JDRDSSCMSA-N	218.340	3.594	50	1	BHGF	
CC1(C)[C@@H](Cl)C=CC(=CCCl)[C@H]1Cl	2356462854	HISRQLKATUAPCT-DTWKUNHWSA-N	239.573	3.962	50	1	BHGF	
C=CCSS[C@@H](CC)[S@](=O)/C=C/C	14679928	ZNCVCGZAKFLEMH-JVGMFVNCSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
CC(C)(c1cccnc1)[C@H](Cl)c1cccnc1	29548473	VVJXUKVBHKTNGD-CYBMUJFWSA-N	246.741	3.734	50	1	BHGF	in-vivo
C/C(C#N)=C/c1ccc(Cl)cc1Cl	1857584923	XECICGUGWQAQAJ-DAXSKMNVSA-N	212.079	3.920	50	1	BHGF	
C=C(C)[C@]1(OO)CC[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@@H]12	2356464119	YQCPSQZKRUVQOR-XWSJDDSLSA-N	236.355	3.883	50	1	BHGF	
C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(/C)C=O	14690731	YFOIGZMLDYUPOI-UGJHJVKRSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
COc1c(CCl)[nH]c2cc(Cl)c(F)cc12	587628619	OSCOHBPCPFSKFM-UHFFFAOYSA-N	248.084	3.708	50	1	BHGF	
C/C1=C/CC/C(C=O)=C\[C@@H]2[C@@H](CC1)C2(C)C	14557931	BLCUVJCHWZPQCX-BCOFSZNVSA-N	218.340	3.904	50	1	BHGF	
CCc1ccc(/C(C#N)=C/c2ccc[nH]2)cc1	35855292	RVFMUAQWLSHSMK-GXDHUFHOSA-N	222.291	3.641	50	1	BHGF	
C=CC[S@](=O)[C@@H](CC)SS/C=C/C	14679912	VNGASBNMHZVNNX-HPLTYAJESA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
C=CCSS[C@@H](CC)[S@@](=O)/C=C/C	14679925	ZNCVCGZAKFLEMH-MVFNXAMHSA-N	236.427	3.572	50	1	BHGF	endogenous,in-man
C[C@@]12CC=C(C=O)[C@@H](C1)[C@@]1(C)CCC[C@@]21C	15265899	GVADVPQNXLRSBB-TUVASFSCSA-N	218.340	3.738	50	1	BHGF	biogenic
C[C@@H]1CC[C@@]2(N=C=O)[C@@H]1[C@@H]1[C@@H](CC[C@H]2C)C1(C)C	2356667103	IDVPXJVHTQHVBE-UNVMTRKTSA-N	247.382	3.809	50	1	BHGF	
C/C(C=O)=C\CC[C@@H](C)c1ccc(C=O)cc1	238755922	GCSPSGDYCKIYDX-YKAQBRKTSA-N	230.307	3.528	50	1	BHGF	
CC1=CC[C@@H]2C(C=O)=CC[C@H](C(C)C)C[C@H]12	2356609703	KOPLSNYTFLKVCJ-NWANDNLSSA-N	218.340	3.760	50	1	BHGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	28457031	QTCANKDTWWSCMR-QLFBSQMISA-N	218.340	3.904	50	1	BHGF	
CC(=O)CCC(=CC=O)[C@@]1(C)CCCC1(C)C	2356542301	XIXWLCCEDTUEIX-OAHLLOKOSA-N	236.355	3.697	50	1	BHGF	
CC(/C=C/C=C(C)/C=C/c1cccnc1)=C\C=O	29346244	OHGYUNYVMJMQNA-BCJZYCRESA-N	239.318	3.743	50	1	BHGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(F)cc1Cl	35976520	IQOMPIOXUYEHOF-RMKNXTFCSA-N	246.672	3.871	50	1	BHGF	
ClCCCc1cnc2cccc3c2c1CC3	587208828	BSAPVUSXWWQEFF-UHFFFAOYSA-N	231.726	3.505	50	1	BHGF	
CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@]12C	1857605385	DIJSVILKUABJCK-IMJJTQAJSA-N	248.366	3.553	50	1	BHGF	
CC[C@H](C)SSc1nccs1	38409904	NLEPKZJPFCAMTO-LURJTMIESA-N	205.373	3.682	50	1	BHGF	
Cc1ccc2c(c1)[C@H]1CC[C@@]2(C)OOC1(C)C	100829719	ALXPNLYWXCZUCG-IUODEOHRSA-N	232.323	3.828	50	1	BHGF	endogenous,in-man
CC(C=O)=C[C@@H]1CC[C@H](C)[C@@H]2CCC(C)=C12	2356563148	RJZWGDPBGWGJNU-UBHSHLNASA-N	218.340	3.904	50	1	BHGF	
C/C=C/SS[C@@H](CC)[S@](=O)CCC	14679964	SNJBWARSGMEACP-ZNEHEJJRSA-N	238.443	3.796	50	1	BHGF	endogenous,in-man
CC1=C2[C@@H](CC1)[C@H](C)CC[C@@H]2/C=C(/C)C=O	33829765	RJZWGDPBGWGJNU-NMICHPBHSA-N	218.340	3.904	50	1	BHGF	
CC(=O)N(N=Nc1ccccc1)c1ccccc1	253638464	RDPZUAALNQXMDR-UHFFFAOYSA-N	239.278	3.738	50	1	BHGF	
C=C1CC[C@]2([C@H](C)CC/C=C(/C)C=O)C[C@H]12	263638312	TWUDXLKLEGEXDM-DCDVMTSPSA-N	218.340	3.904	50	1	BHGF	
ClCCCc1cc2c3c(cccc3n1)CC2	587209787	XNQWIMMSSCYHGI-UHFFFAOYSA-N	231.726	3.505	50	1	BHGF	
C=C(C=O)[C@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1	15207116	QTCANKDTWWSCMR-KKUMJFAQSA-N	218.340	3.904	50	1	BHGF	
C[C@@H]1CC[C@@H]2C(C=O)=C[C@H]3CC(C)(C)C[C@@]213	59778900	JWMGZDVPJPOYGL-CQROYNQRSA-N	218.340	3.594	50	1	BHGF	
c1ccc([C@H]2CC3(CCCCC3)OO2)cc1	44093694	PJNQXGXVNCGKRV-CYBMUJFWSA-N	218.296	3.783	50	1	BHGF	
CCC(CC)C[C@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72113406	CVEIMDOLZIXPDC-HZSPNIEDSA-N	242.359	3.676	50	1	BHGF	
C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C=O)[C@H]2C1	70450862	HAGXJRWOGHAEIY-NWANDNLSSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3CC=C(C=O)[C@@]21C3	59778869	XKFZSRUWOAGKRT-ZSEWYUTFSA-N	218.340	3.594	50	1	BHGF	
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CC/C=C(/C)C=O	100780590	YFOIGZMLDYUPOI-NLJYZETGSA-N	218.340	3.904	50	1	BHGF	endogenous,in-man
C=C[C@]1(C)CCC=C(C[C@@H](C)OC)[C@H]1C(=C)C=O	14585084	FSNPCNLAIKFHJU-FVQBIDKESA-N	248.366	3.695	50	1	BHGF	biogenic
Cc1c(F)ccc2nc([C@@H](Cl)CCl)[nH]c12	587007853	IBQOHJKKZNEUKS-LURJTMIESA-N	247.100	3.529	50	1	BHGF	
C=C(C)[C@@H]1CC[C@]2(C)CC=C(C=O)CC[C@H]12	13432045	FJLQWQUZCQLZHA-ZNMIVQPWSA-N	218.340	3.904	50	1	BHGF	biogenic
C=C1CCC=C(C=O)CC[C@H]2[C@@H]1CC2(C)C	2356554418	PDGJMGSNVOPQRK-KGLIPLIRSA-N	218.340	3.904	50	1	BHGF	
Clc1ccc(SSc2nnco2)cc1	1857751850	YANPJRMMERZAJG-UHFFFAOYSA-N	244.728	3.522	50	1	BHGF	
C=C[C@]1(C)CCC=C(C[C@H](C)OC)[C@H]1C(=C)C=O	14585082	FSNPCNLAIKFHJU-NUEKZKHPSA-N	248.366	3.695	50	1	BHGF	biogenic
C=CCSS[C@@H](CC)[S@](=O)C=CC	2356604404	ZNCVCGZAKFLEMH-NOZJJQNGSA-N	236.427	3.572	50	1	BHGF	
CC1=C2[C@H](/C=C(/C)C=O)CC[C@@H](C)[C@@H]2CC1	33829767	RJZWGDPBGWGJNU-YGABZUPUSA-N	218.340	3.904	50	1	BHGF	
CC1(C)[C@@H](Cl)C=CC(=CCCl)[C@@H]1Cl	2356462855	HISRQLKATUAPCT-IUCAKERBSA-N	239.573	3.962	50	1	BHGF	
C[C@H](Cl)c1cc2c3c(cccc3n1)CC2	587208904	DHPDFJYWCJUOQI-QMMMGPOBSA-N	217.699	3.633	50	1	BHGF	
C/C(C=O)=C/CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	14690775	SHEUEEZGXLCROM-RQGDDBKYSA-N	218.340	3.594	50	1	BHGF	endogenous,in-man
CCC(CC)C[C@@]1(C)C[C@]2(C)CCO[C@@H]2OO1	72113407	CVEIMDOLZIXPDC-RDBSUJKOSA-N	242.359	3.676	50	1	BHGF	
C=C(C)[C@H](CC[C@@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@]31C)OO	238772739	AMBZSKISZMROPK-JLZCTACVSA-N	236.355	3.883	50	1	BHGF	
CC1(C)[C@H](Cl)C=CC(=CCCl)[C@H]1Cl	2356462856	HISRQLKATUAPCT-RKDXNWHRSA-N	239.573	3.962	50	1	BHGF	
CC(C)=CCCC1=CC=C(C=O)[C@H](C)C1	40836172	UQNKRJKKVNKJNB-GFCCVEGCSA-N	204.313	3.824	50	1	BHGF	
N#C/C(=C\c1ccc[nH]1)c1c(F)cccc1Cl	40587839	VPOJCKXMVKXHBR-VQHVLOKHSA-N	246.672	3.871	50	1	BHGF	
C/C(C#N)=C\c1ccc(Cl)cc1Cl	1857593824	XECICGUGWQAQAJ-QPJJXVBHSA-N	212.079	3.920	50	1	BHGF	
CCCCC(CCCC)(OC)OOCC	38158829	JBJCRYHDGLNWJY-UHFFFAOYSA-N	218.337	3.678	50	1	BHGF	
CC1=C[C@@H]2C(=C(C)C=O)CC[C@@H](C)[C@@H]2CC1	2356620160	HKDGBQGANZMYAA-ZLDLUXBVSA-N	218.340	3.904	50	1	BHGF	
Cc1[nH]c2cccc(F)c2c1CCCCl	587632934	OGRPREQBMWRVRE-UHFFFAOYSA-N	225.694	3.787	50	1	BHGF	
C=CC[S@@](=O)[C@@H](CC)SSC=CC	2356383702	VNGASBNMHZVNNX-TVQRCGJNSA-N	236.427	3.572	50	1	BHGF	
CC(C=O)=C[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C12	2356563149	RJZWGDPBGWGJNU-XBFCOCLRSA-N	218.340	3.904	50	1	BHGF	
CC1=C[C@@H]2OO[C@H]1C[C@@H]2[C@]1(C)CCCC1(C)C	85665928	QUOPFVBLFJCQJL-ABHRYQDASA-N	236.355	3.868	50	1	BHGF	
C=CCCCCC=CC=CC#CC#CC=CC=O	2356560815	GTUMMNFTYXVUQK-UHFFFAOYSA-N	238.330	3.607	50	1	BHGF	
CC1=C(SSC2=C(C)OCC2)CCO1	32163897	KMPMFKJGGUSVMW-UHFFFAOYSA-N	230.354	3.671	50	1	BHGF	endogenous,in-man
CC=CSS[C@H](CC)[S@@](=O)CCC	2356619754	SNJBWARSGMEACP-ZANVPECISA-N	238.443	3.796	50	1	BHGF	
C=C/C=C\C#CC1=CC=C(C#CC)SS1	38868235	VWFQWQAMVFRICV-WAYWQWQTSA-N	230.357	3.918	50	1	BHGF	
Cl[C@@H]1CCc2c1nc1cccc3c1c2CC3	587209084	IZWUQUUNEHOQIM-LLVKDONJSA-N	229.710	3.560	50	1	BHGF	
CCc1[nH]c2cccc(F)c2c1CCCl	587632462	CQFMPSNCHZJSFJ-UHFFFAOYSA-N	225.694	3.651	50	1	BHGF	
C[C@@H]1CC[C@H]2CC3=C(C=O)CC[C@]31C2(C)C	14637883	CTVHYJVDOJJYOA-IFUGULHKSA-N	218.340	3.738	50	1	BHGF	biogenic
C=C1CC[C@@H]2[C@@H](C)CC[C@@H](/C=C(\C)C=O)[C@H]12	238776658	SZQNQOZSPFVMQH-HYJMUZOOSA-N	218.340	3.760	50	1	BHGF	
C=CC#CC1=CC=C(C#C/C=C/C)SS1	13380424	BRNWZEWZQOZQCQ-HWKANZROSA-N	230.357	3.918	50	1	BHGF	
CC(C)[C@]12C=C3[C@@H](C)CC[C@@]3(OO1)[C@@H](C)CC2	238742500	YQTPWXBOFFGLDT-NZBPQXDJSA-N	236.355	3.868	50	1	BHGF	
CC=CSS[C@H](CC)[S@](=O)C=CC	2356576103	ODTGLDLGRKWIAI-TVQRCGJNSA-N	236.427	3.920	50	1	BHGF	
C[C@@H]1CC[C@]2(N=C=O)[C@H](C)CC[C@@H]3[C@@H]([C@@H]12)C3(C)C	2356667102	IDVPXJVHTQHVBE-DIBLEFCOSA-N	247.382	3.809	50	1	BHGF	
C=C1CC[C@H]2[C@H]1[C@@H](C=C(C)C=O)CC[C@H]2C	2356433756	SZQNQOZSPFVMQH-NMFUWQPSSA-N	218.340	3.760	50	1	BHGF	
C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C=O)CC[C@@H]12	14956133	FJLQWQUZCQLZHA-SOUVJXGZSA-N	218.340	3.904	50	1	BHGF	biogenic
c1ccc([C@@H]2CC3(CCCCC3)OO2)cc1	44093692	PJNQXGXVNCGKRV-ZDUSSCGKSA-N	218.296	3.783	50	1	BHGF	
Cc1nc2cccc3c2c(c1CCCCl)CC3	587208821	BGBKEHXDYKYDII-UHFFFAOYSA-N	245.753	3.813	50	1	BHGF	
O=CC(=CCc1ccccc1)c1ccccc1	2356665637	AXZDPAXJQHIRTE-UHFFFAOYSA-N	222.287	3.512	50	1	BHGF	
C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@]12C=C(C=O)CC2	14883494	POYNNXLQONOBRT-IKVITTDRSA-N	218.340	3.594	50	1	BHGF	biogenic
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)Cl	34588429	RGAFRKQJHWIWNR-WISYIIOYSA-N	246.778	3.618	50	1	BHGF	
C[C@@]12CC=C(C=O)[C@@H](C1)[C@]1(C)CCC[C@@]21C	59778991	GVADVPQNXLRSBB-KBXIAJHMSA-N	218.340	3.738	50	1	BHGF	
CC1(C)CSSCC(C)(C)S1	14764844	GHYCXNPRELPHDS-UHFFFAOYSA-N	208.417	3.672	50	1	BHGF	biogenic
C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12	13432041	FJLQWQUZCQLZHA-RRFJBIMHSA-N	218.340	3.904	50	1	BHGF	biogenic
CC[C@H](C)OSSO[C@H](C)CC	59280485	COZUQRLRJAMOQV-OCAPTIKFSA-N	210.364	3.828	50	1	BHGF	
Cc1ccc(C(C)C)c2c1CCC(C=O)=C2	13381377	XYNONSHDCXPAOC-UHFFFAOYSA-N	214.308	3.647	50	1	BHGF	biogenic
CC(C)=C/C=C\[C@H](C)/C=C/C=C(\C)C=O	14822946	QACWQRGSTMMIFT-CSZBLSLFSA-N	204.313	3.846	50	1	BHGF	
CC1=CCC(=C(C)C=O)C(=O)CC(C)=CCC1	2356483626	QYFIJPMUVNMVMC-UHFFFAOYSA-N	232.323	3.538	50	1	BHGF	
C=C[C@@]1(C)CCC=C(C[C@@H](C)OC)[C@H]1C(=C)C=O	14585087	FSNPCNLAIKFHJU-BMFZPTHFSA-N	248.366	3.695	50	1	BHGF	biogenic,in-vitro
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CCC=C(C)C=O	2356646343	YFOIGZMLDYUPOI-SOUVJXGZSA-N	218.340	3.904	50	1	BHGF	
C=C(C)[C@H](CCC(=CCCl)CCl)OC	2356636959	BEFGZSRQCOTMHP-NSHDSACASA-N	237.170	3.762	50	1	BHGF	
CC[Si](CC)(CC)O[C@@H](S)C(C)C	1911583847	GHGHCGQEWOYPGX-JTQLQIEISA-N	220.454	3.920	50	1	BHGF	
CC(C)[C@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@H]31)OO2	95913774	IGPMTDORMOJTHZ-NJVJYBDUSA-N	238.371	3.948	50	1	BHGF	biogenic,in-vitro
CC=CSS[C@@H](CC)[S@](=O)CCC	2356619751	SNJBWARSGMEACP-NOZJJQNGSA-N	238.443	3.796	50	1	BHGF	
CC(C=O)=C[C@@H]1CC[C@H](C)[C@H]2CCC(C)=C12	2356563146	RJZWGDPBGWGJNU-FPMFFAJLSA-N	218.340	3.904	50	1	BHGF	
C/C=C\[S@@](=O)[C@@H](CC)SS/C=C/C	14679905	ODTGLDLGRKWIAI-FMQMDXLRSA-N	236.427	3.920	50	1	BHGF	endogenous,in-man
O=P(CCl)(CCl)Oc1ccccc1	2019271	MVERVJKKTZEHEY-UHFFFAOYSA-N	239.038	3.736	50	1	BHGF	biogenic
C=CC[S@@](=O)[C@H](CC)SSC=CC	2356383700	VNGASBNMHZVNNX-NOZJJQNGSA-N	236.427	3.572	50	1	BHGF	
C=CCCCCCC=CCC#CC#CC=CC=O	2356700769	YUZVIKNWYYVSOJ-UHFFFAOYSA-N	240.346	3.831	50	1	BHGF	
CC1=CCC/C(C)=C/C/C(=C(/C)C=O)C(=O)C1	261498005	QYFIJPMUVNMVMC-CYGWBXEASA-N	232.323	3.538	50	1	BHGF	endogenous,in-man
CCc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007291	BTSLPKUDNHEDJD-MRVPVSSYSA-N	243.137	3.644	50	1	BHGF	
CCc1[nH]c2cc(F)ccc2c1CCl	587632666	GQGLKMBZKIFDHU-UHFFFAOYSA-N	211.667	3.608	50	1	BHGF	
C/C(C=O)=C/CC[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C	100781095	SHEUEEZGXLCROM-XUBMLLBBSA-N	218.340	3.594	50	1	BHGF	endogenous,in-man
C=C(C)[C@H]1CC[C@H](C)[C@H]2CCC(C=O)=C[C@H]12	13381281	LVCGZHGCDKOJFV-ZGKBOVNRSA-N	218.340	3.760	50	1	BHGF	
C=C1CCC[C@@]2(C)CC[C@@H](/C=C(\C)C=O)[C@H]12	14618391	DNBAZHCMMBVLFT-SNSYNLEUSA-N	218.340	3.904	50	1	BHGF	
CC(C)[C@H]1CC[C@@]2(C)CC=C(C=O)CC=C12	13431975	SZOHSTQGGUHULY-UKRRQHHQSA-N	218.340	3.904	50	1	BHGF	biogenic
CC1=C[C@H]2/C(=C(/C)C=O)CC[C@@H](C)[C@@H]2CC1	238750620	HKDGBQGANZMYAA-PDBJLSTQSA-N	218.340	3.904	50	1	BHGF	
C=C(C)[C@H]1CCC(C=O)=C2CC[C@@H](C)[C@H]2C1	70454373	BEDIGDJDGGJUFI-TYNCELHUSA-N	218.340	3.904	50	1	BHGF	biogenic,in-vitro
C=C1CC/C=C(/C=O)CC[C@@H]2[C@@H]1CC2(C)C	13383794	PDGJMGSNVOPQRK-BARLUBHISA-N	218.340	3.904	50	1	BHGF	
C=C1CC[C@]2([C@H](C)CC/C=C(\C)C=O)C[C@@H]12	156040083	TWUDXLKLEGEXDM-INLOORNJSA-N	218.340	3.904	50	1	BHGF	
C[C@H](Cl)C(=O)c1coc2ccc(Cl)cc12	587277856	GCMNHAIEFRSDCT-LURJTMIESA-N	243.089	3.896	50	1	BHGF	
Cc1c(CBr)[nH]c2cccc(F)c12	587633043	XEARROWBVIBJKB-UHFFFAOYSA-N	242.091	3.510	50	1	BHGF	
C=CCCCC/C=C\C=C/C#CC#C/C=C\C=O	238785800	GTUMMNFTYXVUQK-RBTKNRQISA-N	238.330	3.607	50	1	BHGF	
CC=C[S@](=O)[C@H](CC)SSCCC	2356434156	HIHJEOZFTWFLTC-RNCFNFMXSA-N	238.443	3.796	50	1	BHGF