smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCNCCCCOc1cc(C)cc(C)c1C	4568376	GIHAREBWALCARN-UHFFFAOYSA-N	247.382	3.546	30	40	BHEB	
CCCCCCCC(=O)Nc1cc(C)ccn1	8450726	HQQZJXYSDUSWOM-UHFFFAOYSA-N	234.343	3.689	30	40	BHEB	
C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(\C)CO	31284442	OJYKYCDSGQGTRJ-UAAWINJSSA-N	220.356	3.698	30	40	BHEB	
C=C(C)C(=O)C[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	95705318	HHHKSPVBHWRWNA-XUJVJEKNSA-N	220.356	3.984	30	40	BHEB	
CCCCCCCCC[C@@H]1OC[C@@H](C)O1	1874348	SJLDHKPBFAHHSI-CHWSQXEVSA-N	214.349	3.889	30	40	BHEB	endogenous,in-man
C=C(C)[C@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1	5225089	WTOYNNBCKUYIKC-SLEUVZQESA-N	218.340	3.904	30	40	BHEB	biogenic,in-vitro
CCCCCCCCCCCN[C@@H](C)C(=O)O	100921980	GPUFWLRRHPFFDL-ZDUSSCGKSA-N	243.391	3.580	30	40	BHEB	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)CC[C@@H]12	103474832	HRYLQFBHBWLLLL-YSBZCIBMSA-N	232.323	3.551	30	40	BHEB	in-vitro
CCCCCCCCCCC#CCCO	2579259	MDMMHGIVSNOJID-UHFFFAOYSA-N	210.361	3.903	30	40	BHEB	
CCCCCCCC[C@@H]1OCC[C@H](C)O1	100300023	JQWKJFODSPRWDX-QWHCGFSZSA-N	214.349	3.889	30	40	BHEB	
Cc1cc(C)c(C#C[Si](C)(C)C)cc1C	238533333	ZUBIFUPTHIAGIP-UHFFFAOYSA-N	216.400	3.841	30	40	BHEB	
CC(C)=CC(=O)c1cc(C)ccc1Cl	307745083	QOLCVHRBEVRLCD-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
O=C(/C=C/c1ccccc1)C1CCCCC1	1570604	MOYGKXMTXFAEKL-VAWYXSNFSA-N	214.308	3.849	30	40	BHEB	
CCOc1ccccc1/C=N/Nc1ccccc1	5466988	FFBPXUXGJZJKLX-FOWTUZBSSA-N	240.306	3.531	30	40	BHEB	
CSc1ccc(C(=O)/C=C/c2ccco2)cc1	17197919	SMUJMXAEMNIVGX-RMKNXTFCSA-N	244.315	3.898	30	40	BHEB	
Fc1ccc(CC(F)(F)F)c(C(F)(F)F)c1	66330485	USXBNOQEJSKIBU-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
C=CCCC(=O)c1cccc(Cl)c1C	220264841	DNHQGJLMSMPUAQ-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
CC(C)C(=O)[C@H](C#N)c1ccc(C(C)(C)C)cc1	49831462	CHOHTBUYXXFTDS-CQSZACIVSA-N	243.350	3.816	30	40	BHEB	
C=C(Br)Cc1c(C)cccc1C	71795098	CPKPIXXWBNLEIN-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
C#CC[C@](C)(O)c1ccc(-c2ccccc2)cc1	575447628	SIBIMQJSUXPRTN-KRWDZBQOSA-N	236.314	3.584	30	40	BHEB	
C[C@](C#N)(Nc1ccccc1)c1ccc(F)cc1	163424	UKJUXHHRZMJXAA-OAHLLOKOSA-N	240.281	3.677	30	40	BHEB	
Cc1cc2ncn(-c3ccccc3C#N)c2cc1C	20077394	RXBVDMWMMTYQDB-UHFFFAOYSA-N	247.301	3.514	30	40	BHEB	
Cc1ccccc1CNc1ccc(F)c(C#N)c1	51635077	JWCIOUUZCHNQLA-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	
CC(C)Oc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1	72219794	FOJBPTMFHULHBZ-UHFFFAOYSA-N	245.238	3.522	30	40	BHEB	
CCCCCCCOc1ccc(NC(C)=O)cc1	97940407	VAGVVTDVWFJIGT-UHFFFAOYSA-N	249.354	3.994	30	40	BHEB	
CC[C@H](C(=O)c1ccccc1C#N)c1ccccc1	575361780	HLOGKUYJPGFNDK-HNNXBMFYSA-N	249.313	3.935	30	40	BHEB	
N#CC1(c2c(F)cccc2Cl)CCCC1	155782	KIROJLODCPJLTM-UHFFFAOYSA-N	223.678	3.814	30	40	BHEB	
CCCCCCCCC(=O)OCC(C)C	2566348	NVVLMTNIHQHZPR-UHFFFAOYSA-N	214.349	3.936	30	40	BHEB	
N#Cc1ccsc1NC(=O)CCC1CCCC1	21345334	RNMSEBLUHLMMHK-UHFFFAOYSA-N	248.351	3.529	30	40	BHEB	
COc1ccc(C(=O)/C=C\c2cccs2)cc1	32264699	UGTXYTPJTDWEBQ-HJWRWDBZSA-N	244.315	3.653	30	40	BHEB	
Cc1cccc(Cn2cc(C#N)c3ccccc32)c1	41297546	CFGZAXCAFMSFTL-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
CCOc1ccc(/N=C/c2ccccc2F)cc1	3160379	GMTLILMWCBSQKF-GZTJUZNOSA-N	243.281	3.975	30	40	BHEB	
CCc1ccccc1NCc1ccccc1C#N	20053912	NWSKJPQXIGVDEQ-UHFFFAOYSA-N	236.318	3.733	30	40	BHEB	
C=C(Cl)Cc1ccccc1OC(F)(F)F	710656681	WSMSIRHGJPNMNN-UHFFFAOYSA-N	236.620	3.880	30	40	BHEB	
N#Cc1ccc(/N=N/c2ccc(O)cc2)cc1	3894537	HKRIZVYPOGYCLC-FOCLMDBBSA-N	223.235	3.679	30	40	BHEB	
N#Cc1ccccc1NCCC1CCCC1	32829623	QGCGVDDVDDOYJF-UHFFFAOYSA-N	214.312	3.550	30	40	BHEB	
Cc1cccc(C(=O)/C=C/c2ccc(C)o2)c1	71977177	GABBTEQYONHRAW-CMDGGOBGSA-N	226.275	3.793	30	40	BHEB	
N#CCCOc1ccc(C(F)(F)F)cc1Cl	95733754	GCNUXFOQBCJLBA-UHFFFAOYSA-N	249.619	3.651	30	40	BHEB	
Cc1cc(N=[N+]=[N-])ccc1Br	36666937	TYHGKEZJSHVXOJ-UHFFFAOYSA-N	212.050	3.699	30	40	BHEB	in-vitro
O=C1C=C2CC[C@H](c3ccc(O)cc3)C[C@H]2CC1	1697396	XPJANFHNOXAWAT-QWHCGFSZSA-N	242.318	3.565	30	40	BHEB	biogenic,in-vitro
N#Cc1ccc(CSc2ccc(F)cc2)cc1	9235383	HGPPXVUARRDDAU-UHFFFAOYSA-N	243.306	3.990	30	40	BHEB	
CCCCCCCCCCNC(C)(C)/C=N/O	59608743	RJTHHRUSTKZAHO-DTQAZKPQSA-N	242.407	3.955	30	40	BHEB	
C=CCc1ccccc1OCc1ccccc1N	64875621	TWYKHOVQVBBNFQ-UHFFFAOYSA-N	239.318	3.576	30	40	BHEB	
CCCCCCCNCc1ccc(N(C)C)cc1	101756353	MNDZDZYQVWOMNS-UHFFFAOYSA-N	248.414	3.813	30	40	BHEB	
CC1CCC(=NNc2ccccc2[N+](=O)[O-])CC1	6673467	AMHNYKTVXXYUQD-UHFFFAOYSA-N	247.298	3.573	30	40	BHEB	
C=C(Br)Cc1sccc1C	42750119	MMWYLTOECROTFA-UHFFFAOYSA-N	217.131	3.508	30	40	BHEB	
C=CCCc1cc(Br)ccc1F	107587704	OWQAFIDXJAFKFX-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
C=C(Br)Cc1ccc(Cl)s1	43209538	DTSQSWRCZOJTMU-UHFFFAOYSA-N	237.549	3.853	30	40	BHEB	
CC(C)=CC(=O)c1ccc(F)c(C(F)(F)F)c1	167819201	PMNLEABKNVSZAA-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
C/C(=N\Nc1ccccc1Cl)c1ccncc1	5417977	KRHWBZUKDNZTQT-MHWRWJLKSA-N	245.713	3.571	30	40	BHEB	
CCCCOc1c(Cl)cc(F)cc1C#N	225285260	ZUMKPZXHFKTZDB-UHFFFAOYSA-N	227.666	3.530	30	40	BHEB	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1	15206697	SGZOYHLQNUSAIL-IUODEOHRSA-N	234.339	3.934	30	40	BHEB	biogenic,in-vitro
Oc1ccccc1/N=C\C1CCCCC1	104142782	YHNKWWLCJIXPBF-UVTDQMKNSA-N	203.285	3.675	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Cl)s1	169159749	LMENKWXAKQVWFY-UHFFFAOYSA-N	200.690	3.550	30	40	BHEB	
C=CCN(Cc1ccccc1)Cc1ccccc1	5382758	NJPRBZWNEQXSAI-UHFFFAOYSA-N	237.346	3.875	30	40	BHEB	
C=C(C)CN(CC)Cc1ccc(Cl)s1	48343593	RHTADUKNFVVSIB-UHFFFAOYSA-N	229.776	3.800	30	40	BHEB	
CC[C@H](C)c1ccc(-c2cc(CC#N)n[nH]2)cc1	72220385	XUVXJTFVLAPQFH-NSHDSACASA-N	239.322	3.656	30	40	BHEB	
CCCC(F)(F)C(F)(F)C(F)(F)F	88241158	XMEPUXUKDYDDDY-UHFFFAOYSA-N	212.108	3.619	30	40	BHEB	
C[C@@H]1CCC/C(=N\Nc2nc3ccccc3[nH]2)C1	51074690	KUOAITJKVJHWIK-SIPGVVJPSA-N	242.326	3.541	30	40	BHEB	
CCn1cccc1/C=N/c1cccc(Cl)c1	408934763	MKKIBOGSTPXWIG-XNTDXEJSSA-N	232.714	3.912	30	40	BHEB	
CCCCCCCC[C@H](O)C(F)(F)F	2578104	FZHCYMPYGWJDQU-VIFPVBQESA-N	212.255	3.660	30	40	BHEB	
Cc1ccc(/C=C/C(=O)c2ccco2)s1	71977211	ZXFHKINNEZMZMH-VOTSOKGWSA-N	218.277	3.546	30	40	BHEB	
C=C(C)Cc1cc(Br)ccc1F	606288264	UOZJBZAEICVYBC-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
O=C1/C(=C\c2cccc(F)c2)Cc2ccccc21	247992	JMCDWSXNAOUYOU-JYRVWZFOSA-N	238.261	3.648	30	40	BHEB	
C#CC1(OC(=O)Nc2ccccc2)CCCCC1	343717	GUYHBQKJESGVMF-UHFFFAOYSA-N	243.306	3.571	30	40	BHEB	
CN(C)c1ccc(/C=C2/CCCCCC2=O)cc1	31872609	JDLYSENYNPGACM-OWBHPGMISA-N	243.350	3.669	30	40	BHEB	
[N-]=[N+]=Nc1ccc(F)cc1Br	34974905	MZJSXPJOTBZLEC-UHFFFAOYSA-N	216.013	3.530	30	40	BHEB	
CCc1ccc(C#C[C@](C)(O)C[C@@H](C)CC)cc1	95632153	ZZCREESUMSEZIR-YOEHRIQHSA-N	244.378	3.788	30	40	BHEB	
FC(F)(F)CC(F)(F)CC(F)(F)F	118720714	AVWKTCVKCLVBFI-UHFFFAOYSA-N	216.071	3.527	30	40	BHEB	
C=CCN(C(=O)[C@@H]1CC=CCC1)c1ccccc1	37910	PSNNGVZKNPDCOZ-CQSZACIVSA-N	241.334	3.562	30	40	BHEB	
C(#Cc1ccccc1)Sc1ccccc1	1666933	UUDMEJQLIBKUDR-UHFFFAOYSA-N	210.301	3.788	30	40	BHEB	
C=C(C)Cc1ccccc1Br	2567450	GDDZJVPXQFSMSV-UHFFFAOYSA-N	211.102	3.568	30	40	BHEB	
CCCCCC#Cc1cc(OC)cc(OC)c1	38953525	KBYISYJEOZSSHI-UHFFFAOYSA-N	232.323	3.636	30	40	BHEB	
CC1(C)C=C/C(=N/c2ccccc2)S1	6392799	UQTYZRBDKIDBLA-QBFSEMIESA-N	203.310	3.798	30	40	BHEB	
N#Cc1cccc(-c2cnc3ccccc3c2)c1	6757487	MDFVRRJBKZFWPQ-UHFFFAOYSA-N	230.270	3.773	30	40	BHEB	
N#Cc1ccc(-c2nc3ccccc3s2)cc1	1433321	FOURLJNIFQPOFD-UHFFFAOYSA-N	236.299	3.835	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(C)c(F)c1	95633684	SNQVPFSQVIWUSR-MLGOLLRUSA-N	248.341	3.673	30	40	BHEB	
CC[C@H](C)n1c(C#N)ccc1CC(C)C	226022908	BOAIBWPZPVIILV-NSHDSACASA-N	204.317	3.529	30	40	BHEB	
C=C(C)CN(CC)Cc1ccc(CC)cc1	4590323	IXOHFKYFRHYLCB-UHFFFAOYSA-N	217.356	3.647	30	40	BHEB	
CC1=CC(=O)C[C@H](C)[C@H]2C[C@H](C(C)C)C[C@@H]12	4995194	BHLQDWIOQKXOPZ-MYZSUADSSA-N	220.356	3.840	30	40	BHEB	
N#Cc1cccc(/C=C/c2nc3ccccc3o2)c1	58536678	NOQOTTGJSAAKDQ-CMDGGOBGSA-N	246.269	3.870	30	40	BHEB	
CC(=O)CC[C@@H]1[C@H]([C@H](C)CCC=O)CC1(C)C	4705628	GWTFZOBVKDSJSG-KWCYVHTRSA-N	238.371	3.633	30	40	BHEB	
COc1ccc(N/C=C2\CCCCCC2=O)cc1	6389030	OYKZAQCZCYQSTA-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
C=CCCC(=O)c1ccc(F)c(Cl)c1	70593583	LKLBRUIBXNHPBQ-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(/C)CO	967552	OJYKYCDSGQGTRJ-UGJHJVKRSA-N	220.356	3.698	30	40	BHEB	endogenous,in-man
CCc1ccccc1C#C[C@@](C)(O)C[C@H](C)CC	95632106	FRSKDOYGCJWVKI-RHSMWYFYSA-N	244.378	3.788	30	40	BHEB	
CCCCCCCCNCc1cccnc1	98018019	IGJQGZSRKRKKQR-UHFFFAOYSA-N	220.360	3.532	30	40	BHEB	
C/C(=N/O)c1cc(Cl)c2cccc3c2c1CC3	104128299	KNIZBEXBGFFETA-PXNMLYILSA-N	245.709	3.790	30	40	BHEB	
C=C(C)C(=O)c1ccc(F)c2ccccc12	232579625	KQUOUFCRXIWIFY-UHFFFAOYSA-N	214.239	3.738	30	40	BHEB	
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21C[C@H]1O[C@]13C	33949605	HZRFVTRTTXBHSE-CLMGUBIUSA-N	220.356	3.626	30	40	BHEB	
N#CCCCOc1ccc(Cl)c(Cl)c1	37975813	DHIQSFHXHQZNHP-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
N#Cc1nc(C(F)(F)F)ccc1-c1ccccc1	47207465	CSRWYZQCKONPDA-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
CCCCCCCCCC[S@](C)=O	72266993	NZJXADCEESMBPW-CYBMUJFWSA-N	204.379	3.506	30	40	BHEB	
C=CCN1c2ccccc2Sc2cnccc21	1659753	VGCDWNGWFXITGP-UHFFFAOYSA-N	240.331	3.870	30	40	BHEB	
C=CC[C@@H](N)c1ccc(Cl)c(Cl)c1	89063834	BPVOONIUUFFFOR-SNVBAGLBSA-N	216.111	3.569	30	40	BHEB	
O=C(/C=C/N1CCCCC1)c1ccc(Cl)cc1	447190	XZLGWUCCMKKEFM-DHZHZOJOSA-N	249.741	3.522	30	40	BHEB	
[N-]=[N+]=Nc1cc(Cl)nc2ccccc12	15022376	GYQMOFQERVBSFX-UHFFFAOYSA-N	204.620	3.830	30	40	BHEB	
CSc1ccc(/N=C\c2ccccc2O)cc1	17422230	WKSZACZFFDBTNB-GDNBJRDFSA-N	243.331	3.865	30	40	BHEB	
C=CC[C@@H](O)c1ccc(Cl)c(Cl)c1	38587081	OKECYPLFPZDELH-SNVBAGLBSA-N	217.095	3.603	30	40	BHEB	in-vitro
C=CCCOCc1ccccc1Br	49600826	FEFIQUQEZQLAOJ-UHFFFAOYSA-N	241.128	3.542	30	40	BHEB	
CCc1nc(Cl)c(C#N)c2c1CCCCCC2	95098100	DODPQBFYDRSHOZ-UHFFFAOYSA-N	248.757	3.828	30	40	BHEB	
CCCCCCCCCCCC[C@H](O)CN	100235939	HKGKYUVCADNOOC-AWEZNQCLSA-N	229.408	3.617	30	40	BHEB	
CCCCCCCC(=O)c1ccc(O)c(O)c1	2573119	CLMOHHJFWLYDDS-UHFFFAOYSA-N	236.311	3.641	30	40	BHEB	
C(=N/Nc1ccccc1)\c1c[nH]c2ccccc12	3899990	LADNGZSBOPPVGS-GZTJUZNOSA-N	235.290	3.614	30	40	BHEB	
N#Cc1cccc(C(=O)/C=C/c2ccsc2)c1	40549638	MCLXLGZTSPWSFY-SNAWJCMRSA-N	239.299	3.516	30	40	BHEB	
Cc1nc(SCc2ccccc2)ccc1C#N	72224484	KTJIHDPCDBLSSM-UHFFFAOYSA-N	240.331	3.554	30	40	BHEB	
Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1C	408777272	XRSBNQHPNRFZLS-CXUHLZMHSA-N	230.286	3.532	30	40	BHEB	
CC(C)COc1ccc2ccccc2c1CC#N	3133986	FBWBBTLNLOMZIR-UHFFFAOYSA-N	239.318	3.941	30	40	BHEB	
CCOc1cccc(/C=N/c2ccccc2)c1O	44835951	AOOSXBMSPLPVBE-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
C=C(Cl)CCc1cc(F)ccc1F	71795276	FCGGTZVDRGJWNL-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
C=CCC1(NC(=O)OC(C)(C)C)CCCCC1	72481975	JWARENQJRFYKMD-UHFFFAOYSA-N	239.359	3.790	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(F)ccc1C	95632384	GFBVZWRTHANYMO-MLGOLLRUSA-N	248.341	3.673	30	40	BHEB	
FC(F)=Cc1c(F)c(F)c(F)c(F)c1F	138125646	IRMJJBVFZGNWPY-UHFFFAOYSA-N	230.082	3.620	30	40	BHEB	
F/C(=C\C(F)(F)C(F)(F)F)C(F)(F)F	103530931	DAFSRGHZDWBZKC-UPHRSURJSA-N	232.045	3.600	30	40	BHEB	
N#Cc1ccccc1/N=N/c1ccccc1	18088619	LOXVXJJDCCIQRJ-FOCLMDBBSA-N	207.236	3.974	30	40	BHEB	
N#Cc1cc(Br)cc(C=C(F)F)c1	1888869874	SHICVXDRGBMLAM-UHFFFAOYSA-N	244.038	3.558	30	40	BHEB	
C(=N/Nc1ccccc1)\N=N\c1ccccc1	6096731	WNWBOKCOOMCJDA-LMPKDOJQSA-N	224.267	3.826	30	40	BHEB	
Cc1ccc(C)c2nc(Cl)c(CC#N)cc12	11985270	CBBGDNFFURVKJL-UHFFFAOYSA-N	230.698	3.571	30	40	BHEB	
C=CC[C@H](N)c1ccc(Cl)c(Cl)c1	89063833	BPVOONIUUFFFOR-JTQLQIEISA-N	216.111	3.569	30	40	BHEB	
CC/C(Cc1ccccc1)=N\Nc1ccncc1	6388265	JZQIXQNHHIFOIM-SAPNQHFASA-N	239.322	3.502	30	40	BHEB	
CC1=C/C(=N\Nc2ccccc2Cl)CC1	7942090	JNYRRCAMDARRFV-UVTDQMKNSA-N	220.703	3.848	30	40	BHEB	
CC(/C=N\N=C/c1ccco1)=C\c1ccccc1	8637363	ZIDYHMWVTDAEMM-QEMPSMMNSA-N	238.290	3.788	30	40	BHEB	
CC1=CCCC(C)(C)[C@@H]1/C=C\[C@H](C)C=O	136972128	AISADLWIINCFJS-ZFVKQSTNSA-N	206.329	3.760	30	40	BHEB	
CCCCCCOc1ccc(C#N)cc1OC	11888043	MPKNIBJACXZILX-UHFFFAOYSA-N	233.311	3.526	30	40	BHEB	
N#Cc1c(C(F)(F)F)ccc(Cl)c1Cl	34586899	SVRLNDUHOQEVFN-UHFFFAOYSA-N	240.011	3.884	30	40	BHEB	
C=C(C)Cc1ccc(C(OCC)OCC)cc1	43502390	IYYMGYCKTZTVAP-UHFFFAOYSA-N	234.339	3.877	30	40	BHEB	
C(=N/c1ccco1)\c1cccn1-c1ccccc1	59250533	WMYFZDBFILDYSN-FOWTUZBSSA-N	236.274	3.821	30	40	BHEB	
CC(C)COc1ccc(C(C)(C)C)cc1C#N	71452753	UIKIPOVKICGNGY-UHFFFAOYSA-N	231.339	3.891	30	40	BHEB	
COc1ccc(/N=C\c2cccs2)cc1	100059103	ORWHLIROYKRIJT-LCYFTJDESA-N	217.293	3.507	30	40	BHEB	
CC1=CCCC(C)(C)[C@@H]1/C=C\[C@@H](C)C=O	111401394	AISADLWIINCFJS-FZJVHEGESA-N	206.329	3.760	30	40	BHEB	
C=CCCCCCCCCC(=O)NCC1CC1	5022212	TYKBUEGIAFZXDM-UHFFFAOYSA-N	237.387	3.819	30	40	BHEB	
Cc1ccc(N/C=C2\CCCCCC2=O)cc1	6613663	NVWRGDVWUNTQLA-ACCUITESSA-N	229.323	3.824	30	40	BHEB	
C(=N\c1ccccc1)\c1c[nH]c2ccccc12	100419846	UWQHHVYCAQFAII-YBEGLDIGSA-N	220.275	3.919	30	40	BHEB	
Cc1cccc(/N=C\c2cc(C)n(C)c2C)c1	408771483	IHTLZISKTFKWLY-YBEGLDIGSA-N	226.323	3.701	30	40	BHEB	
CCCCCCCC[C@H](O)CC[C@@H](O)CC	3033150	KHDRLULMLCLESZ-KBPBESRZSA-N	230.392	3.649	30	40	BHEB	
N#CCCNc1ccc(Nc2ccccc2)cc1	1608814	MTVKQSYQAYQKNZ-UHFFFAOYSA-N	237.306	3.756	30	40	BHEB	
Cc1ccc(/C=N\N=C/c2ccc(C)cc2)cc1	13146955	JDSLSASVXZTPLL-WHYMJUELSA-N	236.318	3.756	30	40	BHEB	
Cc1cccc(Cn2ccc3ccc(C#N)cc32)c1	216945233	RBUPZBCSOLNZRV-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
CCCCCCCCCCCC[C@H](N)C(=O)O	1620974	BVXKPGXJOLWHFI-ZDUSSCGKSA-N	243.391	3.709	30	40	BHEB	
CC1=CC(=O)C[C@@H](C)[C@H]2CC(=C(C)C)C[C@@H]12	5105932	BVZZQXFBJGQDRK-BYCMXARLSA-N	218.340	3.904	30	40	BHEB	
C/C=C/C(=O)c1cccc(Cl)c1Cl	232561863	TWICMXUKSJLLLF-DUXPYHPUSA-N	215.079	3.752	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccc(C)o2)cc1	5380447	MDTLMGGZIIBQHH-MDZDMXLPSA-N	226.275	3.793	30	40	BHEB	
CCCCCC[C@H](/C=N/O)[C@](C)(O)CCC	5782894	FWDMPPJLAFGVPE-UQYIDHONSA-N	229.364	3.584	30	40	BHEB	
C=C(C)Cc1cccc(C(F)(F)F)c1	71795145	PLGUUSUZCSTBRM-UHFFFAOYSA-N	200.203	3.824	30	40	BHEB	
C=CCc1cc(Cl)ccc1OCCC	95730428	JJKWENXSMWRPSK-UHFFFAOYSA-N	210.704	3.857	30	40	BHEB	
CC1(C)CCCC=C1B1OC(C)(C)C(C)(C)O1	199688903	NEUXXNXLYVEFOM-UHFFFAOYSA-N	236.164	3.754	30	40	BHEB	in-vitro
O=C(/C=C/Sc1ccccn1)c1ccccc1	174134	ZXQCIPKFTIOUPQ-PKNBQFBNSA-N	241.315	3.570	30	40	BHEB	
Cc1cc(Cl)cc(C#N)c1OCC(C)C	225286798	IOJSHPJZIWSTSB-UHFFFAOYSA-N	223.703	3.555	30	40	BHEB	
CC(C)n1c(C#N)ccc1CCc1ccccc1	226028689	HSJPWRDABYMFPR-UHFFFAOYSA-N	238.334	3.726	30	40	BHEB	
N#Cc1c(-c2ccc(Cl)cc2)csc1N	5715771	DENZDRMQVPFLLB-UHFFFAOYSA-N	234.711	3.522	30	40	BHEB	
Cc1cc(C)cc(NC2=CC(=O)CC(C)(C)C2)c1	6590245	YEXZFSSDQSURJI-UHFFFAOYSA-N	243.350	3.988	30	40	BHEB	
Cc1ccc(F)c(/N=C/c2ccccc2O)c1	6945716	KDLSPERXNIBWOT-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
C#Cc1cccc(OCc2ccccc2Cl)c1	199728107	IKLXQFDBUDMDQW-UHFFFAOYSA-N	242.705	3.900	30	40	BHEB	
CC/C(=N/O)[C@H]1C[C@H](C(C)C)CC=C1C	4834766	GWZZSXIPTKSSME-XWMVSFSJSA-N	209.333	3.855	30	40	BHEB	
C/C=N/N(c1ccccc1)c1ccccc1	4962629	YRZCFDJQTNGERK-RSSMCMFDSA-N	210.280	3.830	30	40	BHEB	
CCCCC[C@H](O)C#Cc1cc(C)c(C)cc1C	95633872	BPLBXOUNONLUMO-KRWDZBQOSA-N	244.378	3.905	30	40	BHEB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@@]12C[C@H]1O[C@]31C	100873217	HZRFVTRTTXBHSE-QSYFAPPXSA-N	220.356	3.626	30	40	BHEB	
Cc1ccc(O)c(C(=O)/C=C\c2ccccc2)c1	16924767	BPAVQKLQOSHOPN-NTMALXAHSA-N	238.286	3.597	30	40	BHEB	
COc1c(Cl)cc(C(C)(C)C)cc1C#N	57339524	HQZZKLRUOZZABQ-UHFFFAOYSA-N	223.703	3.518	30	40	BHEB	
C=CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)C	72481980	ARXLIYMDVXEQHJ-JTQLQIEISA-N	227.348	3.502	30	40	BHEB	
N#CC1(c2ccc(F)c(Cl)c2)CCCC1	260064855	DWSGDRYYZVEDRX-UHFFFAOYSA-N	223.678	3.814	30	40	BHEB	
Cc1cccc(C)c1-n1c(C)cc(C#N)c1C	32014852	DAUVKDOKZNHGQZ-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
C=CCNCCCOc1ccc(C(C)(C)C)cc1	4568363	JWDNJLLQOLFIFF-UHFFFAOYSA-N	247.382	3.529	30	40	BHEB	
O/N=C(\Nc1ccccc1)c1ccc(Cl)cc1	13142215	FXLBBBVRAIJTQR-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
C=C(C)CN(CC)Cc1c(F)cccc1Cl	23002852	KZNYKZPETJLSIL-UHFFFAOYSA-N	241.737	3.877	30	40	BHEB	
N#C[C@H](CCOc1ccccc1)c1ccccc1	34781599	QJJZLFAFXJTMPJ-HNNXBMFYSA-N	237.302	3.763	30	40	BHEB	
CCN(CC)/C(Cc1ccccc1)=N\C(C)(C)C	104210626	OMVZWKLHBQWTOV-ICFOKQHNSA-N	246.398	3.768	30	40	BHEB	
C=C(Cl)Cc1cc(Br)ccc1F	606291068	AWDLUFUIHTUTDT-UHFFFAOYSA-N	249.510	3.883	30	40	BHEB	
C[C@@]1(c2ccccc2)O[C@@]1(C)c1ccccc1	1570547	BXRMCLIUHGIQFH-HOTGVXAUSA-N	224.303	3.847	30	40	BHEB	
CC#CCCCCCC(=O)NCCCCCC	1907497	OZIVWUNWBJZFHJ-UHFFFAOYSA-N	237.387	3.657	30	40	BHEB	
Cc1cc(/C=N/c2ccc(F)cc2)cc(C)c1O	6202686	RVFJZFFVVWPXDV-RQZCQDPDSA-N	243.281	3.899	30	40	BHEB	
N#CCCCCOc1cccc(Cl)c1F	95734086	PZLMYMXVUCBKBI-UHFFFAOYSA-N	227.666	3.552	30	40	BHEB	
Cc1cc(N/C=C2\CCCCCC2=O)ccc1F	107635301	MEGVWMSMKRCNRS-ZRDIBKRKSA-N	247.313	3.963	30	40	BHEB	
C=CCCC(=O)c1ccc(C)c(Cl)c1	168418678	LIVVDKQCCNBKCR-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)c(C)c1	32014848	CXVBWOVRWSVXLM-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
N#CC1(c2ccccc2)C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]2C1	100436554	KVEMZPFNGPOOJT-SDADXPQNSA-N	235.330	3.680	30	40	BHEB	
O=C1CC2(CCCCC2)C2=C1CCCC2	1669412	CXAZLUPBTPWMBI-UHFFFAOYSA-N	204.313	3.780	30	40	BHEB	
C=C(C)Cc1cccc(O[C@H]2CCCCO2)c1	43502573	CRHPSXZFMCGIIY-HNNXBMFYSA-N	232.323	3.711	30	40	BHEB	
CCCCCCCC[C@@H]1OCC[C@@H](C)O1	100300024	JQWKJFODSPRWDX-CHWSQXEVSA-N	214.349	3.889	30	40	BHEB	
C/C(=C/Nc1ccccc1)C(=O)c1ccccc1	4235493	DDPZTXHMCRWQCK-SEYXRHQNSA-N	237.302	3.885	30	40	BHEB	
Cc1cc(OC(F)(F)F)cc(CC#N)c1Cl	15442343	SIOIYZCFWDMUCW-UHFFFAOYSA-N	249.619	3.613	30	40	BHEB	
C[Si](C)(C)C#Cc1ccc(Cl)c(F)c1	238517505	FHDIHDDKMQTIFS-UHFFFAOYSA-N	226.754	3.708	30	40	BHEB	
C[C@H]1CCC/C(=C/Nc2ccccc2F)C1=O	409181234	ZZIKMIYGUJGNII-RGAIUGGKSA-N	233.286	3.511	30	40	BHEB	
CC(C)(C)C(=O)C=C(C(F)(F)F)C(F)(F)F	1615037	IREYLXYYOSRKLU-UHFFFAOYSA-N	248.166	3.653	30	40	BHEB	
Cc1cc(F)ccc1/N=C\c1ccccc1O	5289746	UBYFQUHHBRRZKO-SXGWCWSVSA-N	229.254	3.590	30	40	BHEB	
CCc1cc(C)n(Cc2cccc(C)c2)c1C#N	78405347	AEOLJMQXQKDARN-UHFFFAOYSA-N	238.334	3.587	30	40	BHEB	
Oc1ccccc1/C=N/c1ccc(F)c(Cl)c1	90719328	YQJKZORFKYYLMC-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
CC1=CC(=O)C(O)=C/C1=C\C=C/c1ccccc1	104191412	XJPQXWBSQSQSNG-BMCGKFIOSA-N	238.286	3.597	30	40	BHEB	
CCSc1nc2ccc(C)cc2cc1C#N	422142	SXBKKLXEZAPRAG-UHFFFAOYSA-N	228.320	3.527	30	40	BHEB	
C#CC[C@@](C)(O)/C=C/C1=C(C)CCCC1(C)C	4692563	OISIVHUKVJCYEN-ONOODXEBSA-N	232.367	3.844	30	40	BHEB	
N#Cc1cnccc1Oc1ccc2ccccc2c1	399438223	LAYYNAUHYUMSEF-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
CCCCCCC#CCCCCCCO	2149802	QMSNUMIZMZJEOG-UHFFFAOYSA-N	210.361	3.903	30	40	BHEB	
C=CC[C@H](O)c1ccc(C(C)(C)C)cc1	84194176	ZOOICJKDUNFMST-ZDUSSCGKSA-N	204.313	3.594	30	40	BHEB	
C/C1=C\C(=O)c2c(C)coc2C/C(C)=C/CC1	100898573	XVOHELPNOXGRBQ-NXAIOARDSA-N	230.307	4.000	30	40	BHEB	biogenic,in-vitro
Cc1ccc(C#CC#Cc2ccc(C)cc2)cc1	3117676	RJKUSAYHEBGVLF-UHFFFAOYSA-N	230.310	3.707	30	40	BHEB	
[N-]=[N+]=Nc1ccnc2cc(Cl)ccc12	16942214	YFHYLFGKDYAHBW-UHFFFAOYSA-N	204.620	3.830	30	40	BHEB	biogenic
C[C@@H](S)c1ccc(C(F)(F)F)cc1	20476718	NTVATXXFGSJRFW-ZCFIWIBFSA-N	206.232	3.696	30	40	BHEB	
C=CCCC(=O)NC1(c2cccs2)CCCC1	820450756	FLGHOFSYZSRAIV-UHFFFAOYSA-N	249.379	3.600	30	40	BHEB	
C=C(C)Cc1ccc(Br)c(OC)c1	1848444250	IYVXYJLYOJEFEO-UHFFFAOYSA-N	241.128	3.576	30	40	BHEB	
C=C(Br)Cc1cccc(CC)c1	1848444255	KBHVKBQUMDTWOV-UHFFFAOYSA-N	225.129	3.700	30	40	BHEB	
N#C[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21	188853	SAEKWFLEYGZHHO-MRVPVSSYSA-N	230.698	3.765	30	40	BHEB	
C=C(C)Cn1c(CC(C)C)nc2ccccc21	572579	ROHWRTSZRCYCIV-UHFFFAOYSA-N	228.339	3.811	30	40	BHEB	
CC1=C(C(=O)c2ccoc2)C(C)(C)CC=C1	45028080	SEIFEURZBFWVOJ-UHFFFAOYSA-N	216.280	3.765	30	40	BHEB	
Cc1cc(Cl)ccc1C#CC1(O)CCCCC1	95633406	IPAVVXLBDORCMX-UHFFFAOYSA-N	248.753	3.695	30	40	BHEB	
CC(C)=CC(=O)c1cccc(OC(C)C)c1	169163912	CAYRRGDKMDZXBX-UHFFFAOYSA-N	218.296	3.623	30	40	BHEB	
FC(F)(F)C(Cl)=Nc1ccccc1	242687508	UKKALSJSKAHGTL-UHFFFAOYSA-N	207.582	3.518	30	40	BHEB	
Cc1cc(C)cc(N/C=C2/CCC[C@H](C)C2=O)c1	409182855	ORWSRZSFADAXPM-ODUNQGDFSA-N	243.350	3.988	30	40	BHEB	
CCCCc1ccc(C#CC2(O)CCCC2)cc1	95633283	MIGMOJCZWDVQPU-UHFFFAOYSA-N	242.362	3.686	30	40	BHEB	
C/C(=N\O)c1ccc2[nH]c3ccccc3c2c1	104082209	PBVMXOCFNMBWPY-CXUHLZMHSA-N	224.263	3.519	30	40	BHEB	
CCCCCc1c(N)cc(C#N)n1C1CCCC1	225853144	OBVDCIMDNYZTBC-UHFFFAOYSA-N	245.370	3.790	30	40	BHEB	
C[C@@H]1CCC/C(=C/Nc2cccc(F)c2)C1=O	12410348	QLFRNAPNDQUPIH-QLWWJYNRSA-N	233.286	3.511	30	40	BHEB	
Cc1c([C@H](C)NCCCC#N)oc2ccccc12	184088134	OOEPOQWIDVCZLD-LBPRGKRZSA-N	242.322	3.696	30	40	BHEB	
Cc1cc(/C=N/O)c(C)n1-c1ccc(Cl)cc1	447447	BPKVFWNNTMLSOT-OVCLIPMQSA-N	248.713	3.556	30	40	BHEB	
CCN(CCCC#N)Cc1ccc(Cl)s1	53096475	MULVSRSGBSKPLE-UHFFFAOYSA-N	242.775	3.527	30	40	BHEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(F)cc1	95632479	SYDGFOIYQTYHLN-ZBFHGGJFSA-N	248.341	3.755	30	40	BHEB	
CCCCCCCC(=O)NCCc1ccccc1	100168399	NZINLPSOYSUCME-UHFFFAOYSA-N	247.382	3.706	30	40	BHEB	
O=C1CCCC/C1=C\c1ccc(Cl)cc1	1728373	VTVVPTRDNLXHFT-PKNBQFBNSA-N	220.699	3.867	30	40	BHEB	
CCCCOc1ccc([C@@](C)(C#N)CC#N)cc1	2275858	OWAPFOJVLSKWKK-OAHLLOKOSA-N	242.322	3.560	30	40	BHEB	
CC(C)c1ccc(/N=C2\NC[C@H](C)S2)cc1	12504603	IYNRNHQPHMUBKD-JTQLQIEISA-N	234.368	3.522	30	40	BHEB	
C=CC[N+]1=C(C)C(C)(C)c2cc(Cl)ccc21	28628031	XEKDWWRPMCKNKR-UHFFFAOYSA-N	234.750	3.922	30	40	BHEB	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(\C)CO	100073624	OJYKYCDSGQGTRJ-STXKUDJMSA-N	220.356	3.698	30	40	BHEB	biogenic,in-vitro
CCN1c2ccc(C=NO)cc2[C@H](C)CC1(C)C	250220797	DTLIHYPKLUXTHM-LLVKDONJSA-N	246.354	3.607	30	40	BHEB	
Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1	65821	FQWASXRADWPLCM-WOJGMQOQSA-N	234.302	3.926	30	40	BHEB	
N#C[C@@H](Cc1ccccc1)Sc1ccccc1	173528	YMXOXWHWWTXKCQ-OAHLLOKOSA-N	239.343	3.914	30	40	BHEB	
Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C)o2)o1	517697	PISDKWAWFIZQNA-NXZHAISVSA-N	242.274	3.785	30	40	BHEB	biogenic
CCCC(=O)C1=C[C@H](C(C)C)CC[C@@H]1C	1677930	BYAXKMBZLCFSSV-NWDGAFQWSA-N	208.345	3.984	30	40	BHEB	
Cc1[nH]c2ccccc2c1[C@H]1CC/C(=N/O)C1	14000219	VKXDUDXTTOCIOD-WSJCWXPMSA-N	228.295	3.574	30	40	BHEB	
C=CCSc1ccc(F)c(Cl)c1	95733079	WIERQMCVMIYJGA-UHFFFAOYSA-N	202.681	3.757	30	40	BHEB	
CC[C@@H](C=O)Cc1ccc(C(C)C)cc1	1589923	VRQOYUYLLNITTL-GFCCVEGCSA-N	204.313	3.578	30	40	BHEB	
C=CCC(C)(C)N[C@@H](C)c1ccccc1	4652825	SGICGFCXVLUXJJ-LBPRGKRZSA-N	203.329	3.692	30	40	BHEB	
Cc1cccc(Nc2ccc(C#N)cc2N)c1C	35674608	CUEUOJRBVGYEGO-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
CC1(C)[C@]2(C)CC[C@@]1(c1ccccc1)C/C2=N\O	675029621	CENHJUSQSRLUDK-DNKOWWELSA-N	243.350	3.985	30	40	BHEB	
O=C(/C=C/Sc1ccccn1)c1cccs1	978379	BMCLAVVXDBSCLV-RMKNXTFCSA-N	247.344	3.632	30	40	BHEB	
Oc1c(/C=N/c2ccccn2)ccc2ccccc12	5338608	HNHCMIAPOXKFGT-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(C)cc(C)c1	95633035	IALZCXBVFCAXSS-GUYCJALGSA-N	244.378	3.842	30	40	BHEB	
Cc1ccc(S/N=C/c2ccccc2O)cc1	103835987	KBLQWCDXMGHPQM-XNTDXEJSSA-N	243.331	3.827	30	40	BHEB	
COc1ccc(/N=C/c2ccccc2C)cc1	297556	OXQUWDQGHIIBTM-LFIBNONCSA-N	225.291	3.754	30	40	BHEB	
Cc1ccc(N=[N+]=[N-])c(Br)c1	36666808	GJZXJHOTTACXDQ-UHFFFAOYSA-N	212.050	3.699	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(C)c(C)c1	95633594	SYHQCDGBFJAEOF-GUYCJALGSA-N	244.378	3.842	30	40	BHEB	
CC1=C(c2ccccc2)c2ccccc2C1=O	4266452	UDWBAQZJOXYFCY-UHFFFAOYSA-N	220.271	3.705	30	40	BHEB	biogenic
CC(C)=CC(=O)/C=C\c1ccc(Cl)cc1	17314021	YWXRNBXWYWIGJQ-YVMONPNESA-N	220.699	3.889	30	40	BHEB	
C#Cc1cccc(OCc2cccc(C)c2)c1	199770469	HGZQQGUOZDSYED-UHFFFAOYSA-N	222.287	3.555	30	40	BHEB	
Cc1ccccc1/C=C/C(=O)c1ccccc1	5808836	JTDWYVCDAANOSR-VAWYXSNFSA-N	222.287	3.891	30	40	BHEB	
Cc1ccc(Nc2nc(C)cc(C)c2C#N)cc1	6501835	YQIUXUGSVNIENS-UHFFFAOYSA-N	237.306	3.622	30	40	BHEB	
N#C[C@@H](Cc1ccccc1)c1ccccc1F	41195196	TYRGUPVRDHNANS-CYBMUJFWSA-N	225.266	3.676	30	40	BHEB	
CCCCCCCCNCc1ccco1	100029452	CMRZFOAOUUOHLY-UHFFFAOYSA-N	209.333	3.730	30	40	BHEB	
C=CC[C@H](OC(C)=O)c1ccc(C(C)C)cc1	5458497	YCMRGTJLDVWSNW-HNNXBMFYSA-N	232.323	3.990	30	40	BHEB	
N#Cc1ccc(CNc2cccc(Cl)c2)cc1	19920394	BQXNPARHGXJHLV-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
CC(C)[C@@]12CC[C@]3(C)C[C@H]1[C@@]1(C)O[C@@H]1C[C@@H]32	104197405	FDYVYRJJVYBBOA-BBZRCZKMSA-N	220.356	3.626	30	40	BHEB	
C#CCCSc1ncc(-c2ccc(F)cc2)o1	83812509	SGSFGEDFFLLTIN-UHFFFAOYSA-N	247.294	3.596	30	40	BHEB	
CCC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C	4266244	FJOZLLJPAOSRCU-YNGVHUKBSA-N	206.329	3.738	30	40	BHEB	
C#Cc1cccc(NC(=O)c2cc(C)cc(C)c2)c1	13006804	QLKWGQANPPZOEZ-UHFFFAOYSA-N	249.313	3.537	30	40	BHEB	
C=CCc1ccccc1OCCC(C)C	95730571	BCEIRDALIBPPSP-UHFFFAOYSA-N	204.313	3.840	30	40	BHEB	
CC[P+]1(c2ccccc2)[C@@H](C)CC[C@H]1C	104314285	OAJGKTZVDDAELQ-NNQSOWQGSA-N	221.304	3.920	30	40	BHEB	
CCCCc1ccc(C#N)n1Cc1ccccc1	226026982	GFSJZTGEUBQYEF-UHFFFAOYSA-N	238.334	3.751	30	40	BHEB	
C=C(C)Cc1ccccc1OC(F)(F)F	711312111	WHWKUURLZKJVOY-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
C=C1C(=O)O[C@]2(CCCCC)CCCC[C@H]12	1561020	JRURBSHNXMPWRN-TZMCWYRMSA-N	222.328	3.609	30	40	BHEB	
C=C(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	2571972	VYPRXWXGLLURNB-FRRDWIJNSA-N	224.344	3.567	30	40	BHEB	
C(=N/Nc1ccccc1)\C1CCCCC1	6864319	ULQNPPZPCPKGAQ-SDNWHVSQSA-N	202.301	3.665	30	40	BHEB	
CCCCCC#Cc1cc(OC)ccc1OC	95726943	CSDBRAHDFBEKCP-UHFFFAOYSA-N	232.323	3.636	30	40	BHEB	
C=CCc1ccc(F)c(OCCCC)c1	95732179	YZLBWNSTONXHMA-UHFFFAOYSA-N	208.276	3.733	30	40	BHEB	
CCN1c2ccc(C#N)cc2C(C)=CC1(C)C	223791341	APBCFAZVGVHFTR-UHFFFAOYSA-N	226.323	3.580	30	40	BHEB	
C#CC[C@@](C)(O)c1ccc(-c2ccccc2)cc1	575447629	SIBIMQJSUXPRTN-QGZVFWFLSA-N	236.314	3.584	30	40	BHEB	
CCCCCCCOC(=O)c1ccccc1	1684746	UMFTYCUYCNMERS-UHFFFAOYSA-N	220.312	3.814	30	40	BHEB	
O=C(/C=C/c1ccsc1)c1ccsc1	4276670	AVXNUVHHGJELRS-OWOJBTEDSA-N	220.318	3.706	30	40	BHEB	
Oc1ccc(/N=C\c2ccc3ccccc3n2)cc1	17146748	XQXAADBJDAERBP-BOPFTXTBSA-N	248.285	3.691	30	40	BHEB	
C=C(C)C1(C(C)=O)[C@H]2CC[C@@H]1c1ccccc12	45028058	KJFGWVHXBXGXIZ-XYPWUTKMSA-N	226.319	3.813	30	40	BHEB	
Oc1ccccc1/C=N/Cc1cccc(Cl)c1	57411775	DOVFWSZIPVTCSM-MHWRWJLKSA-N	245.709	3.665	30	40	BHEB	
C=C(Cl)CCc1cc(F)cc(F)c1	71795267	ZKGRQGTZVCDMGT-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
CC/C=C/CCOC(=O)C#CCCCCCC	100022349	PDPNRGJWKDIKKR-SOFGYWHQSA-N	236.355	3.860	30	40	BHEB	
C/N=C(\C)c1cc(C)c(C)c2ccccc12	104092829	OUDXWEBJRYOOMB-FOWTUZBSSA-N	211.308	3.895	30	40	BHEB	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@@]21C	169384586	UGVIZCBJCSXBCJ-BXKLLYQPSA-N	218.340	3.594	30	40	BHEB	biogenic,in-vitro
C#Cc1cccc(OCc2cc(C)ccc2C)c1	199744214	IFDZVGKCMBEBHV-UHFFFAOYSA-N	236.314	3.864	30	40	BHEB	
C=CC[N+](C)(C)Cc1cccc2ccccc12	2255758	PXQZLHGJPNVZAG-UHFFFAOYSA-N	226.343	3.602	30	40	BHEB	
CC[C@@H](NCC#N)c1ccc(Cl)c(Cl)c1	13998533	NDSBATIFUSKJCO-LLVKDONJSA-N	243.137	3.558	30	40	BHEB	
C[C@@H](S)c1ccc(Cl)cc1Cl	20476528	XLXAQSJILWEWFK-RXMQYKEDSA-N	207.125	3.984	30	40	BHEB	
C=C(Cl)CCCc1cccc(OC)c1	45028328	BWEZKVQFLRGYIL-UHFFFAOYSA-N	210.704	3.770	30	40	BHEB	
C=CCc1cc(F)c(F)c(OCC(C)C)c1	95732137	QQGULBKDEAZXHR-UHFFFAOYSA-N	226.266	3.728	30	40	BHEB	
CC(C)=CC(=O)c1cc(F)ccc1Cl	232562073	ALASHTJROAXBLR-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
C=CCCc1cc(OC)ccc1C(=O)C(C)C	1570764	TYDXECNZBDHNMA-UHFFFAOYSA-N	232.323	3.653	30	40	BHEB	
C=C(Br)CCc1ccccc1C	2567509	WRYLQRYSPKQJFI-UHFFFAOYSA-N	225.129	3.836	30	40	BHEB	
Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1	18166061	XTPAJQOAWUWVLP-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
C[C@H](C=O)c1cccc(Oc2ccccc2)c1	34185253	NJRSTUGHBPTBSB-GFCCVEGCSA-N	226.275	3.781	30	40	BHEB	
CCN(/C=N\c1ccc(Cl)cc1C)CC	104200218	MSMFCPKZVDJOPJ-ZROIWOOFSA-N	224.735	3.650	30	40	BHEB	
C[C@H]1CCC/C(=C/Nc2ccc(F)cc2)C1=O	409184246	VMDZWYRMVPFEMB-RGAIUGGKSA-N	233.286	3.511	30	40	BHEB	
Cc1ccccc1CCC(=O)c1ccccc1C#N	2516365	YVBDJLIVTBNCMX-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
COc1ccc(/C=N/c2ccc(F)cc2F)cc1	5720408	ZEFQTULPNHQSMK-RQZCQDPDSA-N	247.244	3.724	30	40	BHEB	
C=C(Cl)Cc1ccc(C)c(Cl)c1	71789748	AWYYVPZEPMEVGA-UHFFFAOYSA-N	201.096	3.943	30	40	BHEB	
C=CCSc1cccc(OC(C)C)c1	95738577	USUCKSILJLKLSQ-UHFFFAOYSA-N	208.326	3.752	30	40	BHEB	
Cc1ccc(N/N=C2/C=Nc3ccccc32)cc1	107239055	PZSMAWQYRVDBNP-SDXDJHTJSA-N	235.290	3.527	30	40	BHEB	
Cc1c(Cl)cccc1C#C[Si](C)(C)C	238468463	RDMNGTUNSVWRAD-UHFFFAOYSA-N	222.791	3.877	30	40	BHEB	
C=C(C)Cc1cc(F)cc(Br)c1	1848444264	NQDXQJYQVSBNBG-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
CCCCCCOc1ccc(C#N)cc1	2023162	ZEGNLQDUZSZDPB-UHFFFAOYSA-N	203.285	3.517	30	40	BHEB	in-vitro
N#CC1(c2ccc3c(c2)OCO3)CCCCCC1	32625205	CTHNQVMHJFNHSH-UHFFFAOYSA-N	243.306	3.531	30	40	BHEB	
CC(C)=CC(=O)c1c(C)cccc1Cl	306323878	MXBGEZQYAIVSFK-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=C(Cl)COc1ccc(Br)cc1	1556215	IYMZTSARHBQPNL-UHFFFAOYSA-N	247.519	3.580	30	40	BHEB	
Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1	51427	DYAKRPZVKXIRGA-UHFFFAOYSA-N	243.350	3.988	30	40	BHEB	
Oc1ccccc1/C=N\c1ccc(F)cc1Cl	5287525	KZXRJDILJAEPCC-PXNMLYILSA-N	249.672	3.935	30	40	BHEB	
C/C(=N\O)c1ccc(-c2ccccc2)s1	32628274	HVGHVIACTNKFLO-UKTHLTGXSA-N	217.293	3.613	30	40	BHEB	in-vitro
N#Cc1ccc(/C=C/C(=O)c2ccsc2)cc1	34843326	VSUJHQFYOZUNQU-AATRIKPKSA-N	239.299	3.516	30	40	BHEB	
CC(C)(C)OC(=O)/N=C/c1ccc(Cl)cc1	34947843	NZWWXKWBUQUIIT-RIYZIHGNSA-N	239.702	3.694	30	40	BHEB	
Cc1cc(C)c([C@H](C=O)c2ccccc2)c(C)c1	1634226	DBEXLSHHSUPRSA-MRXNPFEDSA-N	238.330	3.943	30	40	BHEB	
C=CC[n+]1c(C)csc1Nc1cccc(C)c1	4867267	PUCRNMLFHBVJBI-UHFFFAOYSA-O	245.371	3.582	30	40	BHEB	
C=CC[C@@H](C#N)c1ccc(Br)cc1	71617812	GYDVJVWUUSCAPC-JTQLQIEISA-N	236.112	3.632	30	40	BHEB	
CC1=CO[C@@](C)(/C=N\c2ccccc2)CC1	104359791	WWFQUZLOSSFIRD-ADVGAGMGSA-N	215.296	3.862	30	40	BHEB	
Cc1ccc(/N=C/c2ccc(F)cc2)cc1	2147272	NTPHQAYXOKEVIQ-MHWRWJLKSA-N	213.255	3.885	30	40	BHEB	
C[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C	14856069	OHIBAYUTHVYXER-JWFUOXDNSA-N	218.340	3.594	30	40	BHEB	biogenic,in-vitro
N#Cc1sc(-c2cccc(Cl)c2)cc1N	38342457	YHLOZINVDBBNST-UHFFFAOYSA-N	234.711	3.522	30	40	BHEB	in-vitro
C=C(C)Cc1ccc(Br)cc1F	71795230	RMGJGXINPRLHMF-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
COc1ccc2c(c1)[C@@H](C/C=N/CC(C)C)C=N2	102819969	ISIGQSKVHCPLCT-QFULYMJESA-N	244.338	3.612	30	40	BHEB	
CCn1cccc1/C=N/c1ccc2ncccc2c1	408931698	PCYDIJOETICLTA-LDADJPATSA-N	249.317	3.807	30	40	BHEB	
Fc1cccc(Cl)c1/C=N/c1cccnc1	5657722	UAOTWXZFYPBDAS-LZYBPNLTSA-N	234.661	3.625	30	40	BHEB	
Cc1cccc(C#Cc2ccccc2)c1C	95632019	UYSAMUFJMKTEAX-UHFFFAOYSA-N	206.288	3.703	30	40	BHEB	
C=CCc1cc(C)ccc1OCC(C)C	95732223	ZMFDKIKXLAXELB-UHFFFAOYSA-N	204.313	3.758	30	40	BHEB	
CCC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366794	FJOZLLJPAOSRCU-IAIRYBPMSA-N	206.329	3.738	30	40	BHEB	
CC(C)=CC(=O)c1ccc2ccccc2c1	117873351	MBQUUMGSOLWKEY-UHFFFAOYSA-N	210.276	3.989	30	40	BHEB	
CCCCCCC#CCCN(CC)CC	3161586	WYIVAYQNNMABSY-UHFFFAOYSA-N	209.377	3.692	30	40	BHEB	
C=C(C)COCCC1=CC[C@H]2C[C@@H]1C2(C)C	4823390	UVKZYQHNQHKXFO-KBPBESRZSA-N	220.356	3.962	30	40	BHEB	
N#Cc1ccc(-c2csc(C3CC3)n2)cc1	28334831	SOAYBZVJEBLFEA-UHFFFAOYSA-N	226.304	3.559	30	40	BHEB	
C=C(C)C(=O)c1cccc(C(C)(C)C)c1	308784781	YQZARJXVOZLXAJ-UHFFFAOYSA-N	202.297	3.743	30	40	BHEB	
COc1ccc2cccc(C3(C#N)CCC3)c2c1	725384401	LFZSJGYBNFHHKP-UHFFFAOYSA-N	237.302	3.794	30	40	BHEB	
C=CCOc1c(Cl)cccc1Cl	1670355	JOMKKUZWPUYUQE-UHFFFAOYSA-N	203.068	3.558	30	40	BHEB	
CC(C)=CCCC1=CC[C@@H](C=O)[C@H](C)C1	3881415	LDZKQVMZNGHEAT-OCCSQVGLSA-N	206.329	3.904	30	40	BHEB	biogenic
COc1ccccc1Sc1ccccc1C#N	346503	BCCZITUSLMZCPI-UHFFFAOYSA-N	241.315	3.718	30	40	BHEB	
CN/C(=N/c1cc(C)ccc1C)c1ccccc1	33502659	YKOHNLLVZCHHES-UHFFFAOYSA-N	238.334	3.601	30	40	BHEB	
C#CCC(c1ccccc1)c1ccccc1	75421557	QCZWQVNQVSWELF-UHFFFAOYSA-N	206.288	3.842	30	40	BHEB	
Cc1ccc(S[C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)cc1	100945453	QUBSBJRXJKQTNX-DQGUNNOXSA-N	247.363	3.716	30	40	BHEB	
CC(C)C(C)(C)[C@@H]1CC/C(=N/O)[C@H](C)C1	101313427	VJZSRSSLXIIKRT-JIXRIMAPSA-N	211.349	3.935	30	40	BHEB	
CN(C)/C=N/c1ccc2[nH]c3ccccc3c2c1	1640651	OBDWDLLWFUKRAK-MHWRWJLKSA-N	237.306	3.543	30	40	BHEB	
N#CCc1ccc2ccccc2c1Br	1666179	RHQQHKIKBBTRBT-UHFFFAOYSA-N	246.107	3.668	30	40	BHEB	
CCCCCCCCCCCC[C@@H](N)C(=O)O	2037129	BVXKPGXJOLWHFI-CYBMUJFWSA-N	243.391	3.709	30	40	BHEB	
CC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2	4871781	HWGLHMRHFMPOCU-UHFFFAOYSA-N	248.757	3.684	30	40	BHEB	
C=CCOc1ccc(CNCCCCC)cc1	7261306	MIIUSTIPOXRTJJ-UHFFFAOYSA-N	233.355	3.531	30	40	BHEB	
CCCCC/C(=N/O)c1c[nH]c2ccccc12	18203875	VPLAUPXLCAYMRE-PEZBUJJGSA-N	230.311	3.927	30	40	BHEB	
C=CCc1cccc(C(F)(F)F)c1C	95631389	IROZSPGYFLSREH-UHFFFAOYSA-N	200.203	3.742	30	40	BHEB	
Oc1ccccc1/N=C\c1ccc(Cl)cc1	100357443	APRQRRDWZCCWRO-DHDCSXOGSA-N	231.682	3.796	30	40	BHEB	
C[C@H](S)c1ccc(OC(F)(F)F)cc1	20476716	GYXGPBJPXSJZIQ-LURJTMIESA-N	222.231	3.576	30	40	BHEB	in-vitro
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1	33985877	UJQGVDNQDFTTLZ-VNHYZAJKSA-N	234.339	3.790	30	40	BHEB	endogenous,in-man
CCCCCCCC(=O)Nc1cccc(N)c1C	59082194	SQQBGQXHTXHVTQ-UHFFFAOYSA-N	248.370	3.876	30	40	BHEB	
CSc1ccccc1C(=O)C=C(C)C	169154754	QYCLSVMWZLMZPT-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
CC(C)[Si](C#C[C@H](C)O)(C(C)C)C(C)C	195969327	QNNHBTLZLWTGEV-ZDUSSCGKSA-N	226.436	3.589	30	40	BHEB	
CNc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	216780988	MXIREZAIPORCNZ-VIFPVBQESA-N	248.395	3.812	30	40	BHEB	
C=CCCCCCCCCC(=O)OC=C	2512190	HUGGPHJJSYXCDJ-UHFFFAOYSA-N	210.317	3.980	30	40	BHEB	in-vitro
C=CCN(CC=C)C(=O)CCC1CCCCC1	5898808	ZAZAKNCKHOVEGL-UHFFFAOYSA-N	235.371	3.548	30	40	BHEB	
CCC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366791	FJOZLLJPAOSRCU-HXFQUTLGSA-N	206.329	3.738	30	40	BHEB	
C=CC[C@@H](OC(C)=O)c1ccc(C(C)C)cc1	1566571	YCMRGTJLDVWSNW-OAHLLOKOSA-N	232.323	3.990	30	40	BHEB	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)CC[C@@H]12	13585362	HRYLQFBHBWLLLL-IKTIWSOHSA-N	232.323	3.551	30	40	BHEB	endogenous,in-man
C[C@H]1CCN(CCCCC#N)[C@H](c2ccco2)C1	76184606	PGNDDXXMKVKLAB-KBPBESRZSA-N	246.354	3.746	30	40	BHEB	
CC(=O)O/N=C1/CCCC[C@H]1C1=CCCCC1	4828916	NTFVMHUZTOBWAN-YCPJBFQXSA-N	235.327	3.596	30	40	BHEB	
Cc1cc(SCc2ccccc2)ncc1C#N	72223442	GDUMCMWWUNVDLD-UHFFFAOYSA-N	240.331	3.554	30	40	BHEB	
C=CCc1cc(F)ccc1OCCC(C)C	95732121	ATEMTFOAPUDDMG-UHFFFAOYSA-N	222.303	3.979	30	40	BHEB	
Cc1ccc(Oc2ccccc2/C=N/O)cc1	13113917	NSDKIRMVHAJUHF-XNTDXEJSSA-N	227.263	3.595	30	40	BHEB	
Fc1cc(C#Cc2ccccc2)ccc1Cl	95633361	UPYNOLGFFSQAJP-UHFFFAOYSA-N	230.669	3.879	30	40	BHEB	
CCCCCCCCCCCP(=O)(O)O	97976221	GKIQHTGBORJXKZ-UHFFFAOYSA-N	236.292	3.695	30	40	BHEB	in-vitro
CCCN1c2ccc(C#N)cc2C(C)=CC1(C)C	223791429	IXQPEKXUDSLFSV-UHFFFAOYSA-N	240.350	3.970	30	40	BHEB	
CC(C)=CC(=O)C[C@]1(C)CC[C@H](c2ccoc2)O1	898805	QQYXBLIHHIHFCW-CABCVRRESA-N	248.322	3.815	30	40	BHEB	biogenic
CCOc1ccc(C(=O)/C=C/c2ccco2)cc1	5316817	PGGLZCHHNHKVKW-MDZDMXLPSA-N	242.274	3.574	30	40	BHEB	
N#C[C@]1(Cc2ccccc2)N=Nc2ccccc21	16928447	UGWUQWCBZPGEQO-HNNXBMFYSA-N	233.274	3.745	30	40	BHEB	
C=C(Br)Cc1cccc(SC)c1	95731295	ICPACFCIMPJZOU-UHFFFAOYSA-N	243.169	3.860	30	40	BHEB	
C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2530936	OMHQNXCLPDUMDM-UHFFFAOYSA-N	246.072	3.846	30	40	BHEB	
C=C(C)C(=O)Oc1ccc(-c2ccccc2)cc1	2599361	HEJFLAMVALNBRR-UHFFFAOYSA-N	238.286	3.835	30	40	BHEB	in-vitro
N#CC1(c2c(Cl)cccc2Cl)CCC1	34940463	RMRRDPWZDPECRX-UHFFFAOYSA-N	226.106	3.939	30	40	BHEB	
N#Cc1ccc(-c2cccc(Br)c2)o1	49836044	LBYAIZOCRRLHKW-UHFFFAOYSA-N	248.079	3.581	30	40	BHEB	
CN(C)c1ccc(/N=C\c2ccccc2)cc1	103611364	JGOSMRRQKONTJF-VBKFSLOCSA-N	224.307	3.503	30	40	BHEB	
C=CCc1ccc(Br)cc1Cl	167967961	GAQFUUSEYQFJNI-UHFFFAOYSA-N	231.520	3.831	30	40	BHEB	
Cc1ccc(/C=N/c2c(F)cccc2F)o1	3239239	NSICMVDDIXRWET-VIZOYTHASA-N	221.206	3.617	30	40	BHEB	
CCc1cccc2cc(CC#N)c(Cl)nc12	11985313	ZPERMOICESMPAA-UHFFFAOYSA-N	230.698	3.517	30	40	BHEB	
Cc1nc(Cl)c(C#N)c2c1CCCCCC2	95098101	YPOVDMUYRPXKHN-UHFFFAOYSA-N	234.730	3.574	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(C)cc(C)c1	95633033	IALZCXBVFCAXSS-SUMWQHHRSA-N	244.378	3.842	30	40	BHEB	
CCCCCCCCCCC#CC#CC(=O)O	2528027	XRCJABKXJJKZPH-UHFFFAOYSA-N	234.339	3.609	30	40	BHEB	in-vitro
C[C@@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1	5018027	UVSPQCRAUVCTBP-NIZNLAEJSA-N	247.298	3.573	30	40	BHEB	
C#CCOc1c(Cl)ccc(Cl)c1Cl	5112400	TYOBMYLBXSEBNF-UHFFFAOYSA-N	235.497	3.659	30	40	BHEB	
O/N=C1\CCCC[C@@H]1c1nccc2ccccc12	5269553	LQMAWQQDZHYWJB-CQQXOOPHSA-N	240.306	3.723	30	40	BHEB	
CCCCC#Cc1cc(F)c(F)c(F)c1	95632739	GAHZWWQNOGXEFK-UHFFFAOYSA-N	212.214	3.646	30	40	BHEB	
C=C(C)C[N+](C)(C)Cc1cccc2ccccc12	1241053	YSMLRZRCUCRWSP-UHFFFAOYSA-N	240.370	3.992	30	40	BHEB	
CCCCCCCC(=O)N1[C@@H](C)CC[C@@H]1C	1733459	XHSJPEKWQTZASX-STQMWFEESA-N	225.376	3.746	30	40	BHEB	
CCCCCCCCCCO[P@@H](=O)O	60139895	ZBEKPPVMYNVMQO-UHFFFAOYSA-N	222.265	3.526	30	40	BHEB	
Cc1ccc(C#CC(C)(C)Cl)cc1C	95633612	KEBLOMKVHNTHOU-UHFFFAOYSA-N	206.716	3.672	30	40	BHEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1SCc1ccccc1	100965173	ZIRBAGSCXHQBQU-KLJCPMAESA-N	247.363	3.549	30	40	BHEB	
Cc1ccccc1/N=C\c1ccccc1[N+](=O)[O-]	101500308	MYYHTZHAWHKOHN-GDNBJRDFSA-N	240.262	3.654	30	40	BHEB	
C=C(C)C#CC[C@@]1(C)CC1(Cl)Cl	55116950	WJCKZYDAARKMSS-VIFPVBQESA-N	203.112	3.540	30	40	BHEB	
C[C@H]1CCC/C(=N\Nc2nc3ccccc3[nH]2)C1	51074691	KUOAITJKVJHWIK-SMBGSVLFSA-N	242.326	3.541	30	40	BHEB	
CC(C)(C)/N=C(/c1ccccc1)N1CCCCC1	104210275	CXSVTPRAQZHTBT-ICFOKQHNSA-N	244.382	3.718	30	40	BHEB	
Cc1ccc(/N=C/c2cccc(O)c2)cc1F	65924	BDQJIQXNYNMJBE-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
O=C(/C=C/Nc1cccc(Cl)c1)c1ccco1	409177655	HKLMBXOSVSTSLA-VOTSOKGWSA-N	247.681	3.742	30	40	BHEB	
CCCc1ccc(-c2ccc(C#N)cc2)nc1	85529	HYBZAFSPFHNSAB-UHFFFAOYSA-N	222.291	3.573	30	40	BHEB	
CCCCCCCCCCCOCC(=O)O	1566430	OEAOQOBPVRGATN-UHFFFAOYSA-N	230.348	3.618	30	40	BHEB	
CC(C)Cc1ccc(C#N)n1Cc1ccccc1	226023285	ASVAAVGNFCDUGZ-UHFFFAOYSA-N	238.334	3.607	30	40	BHEB	
C=CCc1c(C)nc2ccc(OC)cc2c1Cl	366157	GTTHFIIWHDXRCY-UHFFFAOYSA-N	247.725	3.934	30	40	BHEB	
c1ccc([C@@]23C[C@H]4CCCC[C@@H]4C[C@@H]2O3)cc1	1563877	PJKVIXWOHPVATL-VDERGJSUSA-N	228.335	3.881	30	40	BHEB	
CC#CCCN[C@H](C)c1ccc2ccccc2c1	97378318	POWDCBOHCKWDCI-CQSZACIVSA-N	237.346	3.904	30	40	BHEB	
C/C(=N\O)C1c2ccccc2Cc2ccccc21	104059635	BXUZPAMRBCOKMQ-GZTJUZNOSA-N	237.302	3.573	30	40	BHEB	
CCCCCCC[C@H](NN)c1ccccc1	161786030	ITYXDSHWHSSRNX-AWEZNQCLSA-N	220.360	3.552	30	40	BHEB	
Cc1ccc(/N=C/c2cc(C)n(C)c2C)cc1	408784837	VSGLGQDXOZYAIP-MHWRWJLKSA-N	226.323	3.701	30	40	BHEB	
C=C1C[C@]2(CCCC[C@@H]2c2ccccc2)OC1=O	1578731	YVCIATVWWVCJJK-ZBFHGGJFSA-N	242.318	3.586	30	40	BHEB	
N#CC1(c2ccccc2C(F)(F)F)CCC1	75933916	QUHCHEMGZAPDOX-UHFFFAOYSA-N	225.213	3.651	30	40	BHEB	
Clc1cccc(C#Cc2ccccc2)c1	2245513	CJJTXRHGEOOABC-UHFFFAOYSA-N	212.679	3.740	30	40	BHEB	
CCCC[C@@H](CC)C(=O)Nc1ccc(C#N)cc1	4614976	ONAHQOHAYDWYIL-CYBMUJFWSA-N	244.338	3.713	30	40	BHEB	
Cc1ccc(/C=C2/CCCC/C2=N/O)cc1	104281768	DYMYTHAULUTHEV-UWBCJZLBSA-N	215.296	3.783	30	40	BHEB	
CC(C)=CC(=O)c1cc(F)cc(C(F)(F)F)c1	575360937	MIBXTSAZMVHDLC-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
CCCCOP(=O)(CCC#N)OCCCC	1591853	HMXGWEUXTBKBFB-UHFFFAOYSA-N	247.275	3.727	30	40	BHEB	
CC(C)C(C)(C)[C@H]1CC/C(=N/O)[C@@H](C)C1	101313444	VJZSRSSLXIIKRT-PGBNPAEYSA-N	211.349	3.935	30	40	BHEB	
C=C(C)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1	4521741	WTOYNNBCKUYIKC-YWPYICTPSA-N	218.340	3.904	30	40	BHEB	endogenous,in-man
Oc1ccccc1/C=N\c1cc(Cl)ccc1O	104088143	MECAZNFEEJTGNK-NVNXTCNLSA-N	247.681	3.502	30	40	BHEB	
O=C1/C(=C/c2ccsc2)Cc2ccccc21	4826062	TVLJTLQCDJYBBE-KPKJPENVSA-N	226.300	3.571	30	40	BHEB	
CCCCN/C(=N\c1ccccc1)OCCCC	16990154	QZGHOMGPALBBCW-UHFFFAOYSA-N	248.370	3.881	30	40	BHEB	
C=CCNc1ccccc1S[C@H](C)CC#N	89105159	HRMKCNPOGNKITC-LLVKDONJSA-N	232.352	3.679	30	40	BHEB	
Cc1ccccc1/N=C\c1cc(C)n(C)c1C	408782379	HLVDCQJYDHJWRL-YBEGLDIGSA-N	226.323	3.701	30	40	BHEB	
c1ccc2nc(NN=C3CCCCC3)ccc2c1	8627656	LWOXBRYGPQGVFO-UHFFFAOYSA-N	239.322	3.967	30	40	BHEB	
CC[C@@H](S)c1ccc(Br)cc1	20476710	LDWOAHNZKCXNQS-SECBINFHSA-N	231.158	3.830	30	40	BHEB	
CCCCC[C@H](O)C#Cc1ccc(C)cc1C	95633515	YQNQRFBCAGIJHY-INIZCTEOSA-N	230.351	3.596	30	40	BHEB	
CN(CC#C[C@H]1C[C@@H]2CC[C@@H]1C2)C1CCCCC1	100708763	KYXVRQBHMGRRGY-HRCADAONSA-N	245.410	3.691	30	40	BHEB	
Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1	347305	IJRCFRCKCCSBGO-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CC/C=C(\C)CO	100073626	OJYKYCDSGQGTRJ-MCKJQBSKSA-N	220.356	3.698	30	40	BHEB	biogenic,in-vitro
CC1CCC(=NNc2nc3ccccc3[nH]2)CC1	5070674	KRPGEUPFAVFRJW-UHFFFAOYSA-N	242.326	3.541	30	40	BHEB	
N#Cc1cccnc1Sc1ccccc1Cl	15208168	KALRXTXYIABYDT-UHFFFAOYSA-N	246.722	3.758	30	40	BHEB	
C=C(C)COCCC1=CC[C@@H]2C[C@@H]1C2(C)C	101020922	UVKZYQHNQHKXFO-KGLIPLIRSA-N	220.356	3.962	30	40	BHEB	
C[Si](C)(C)C#Cc1ccc(F)c(Cl)c1	231376561	PXGQYACFIFZUBX-UHFFFAOYSA-N	226.754	3.708	30	40	BHEB	
Cc1ccsc1/C=N/c1cccc(C#N)c1	46023	XAYAYPRWQJATHC-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
CC[C@H]1CCC2=C(C1)C(=O)c1ccccc1C2=O	1758829	JORLUGVBYJSSAW-JTQLQIEISA-N	240.302	3.572	30	40	BHEB	
C=C1CCCC(C)(C)[C@@]12CC=C(C(=O)O)CC2	13385394	TYVCBWCQQAMFRG-OAHLLOKOSA-N	234.339	3.934	30	40	BHEB	biogenic,in-vitro
C/C(=C\C(=O)c1ccc(C)cc1)N1CCCCC1	32100445	NXBDRSATCGQJGP-WYMLVPIESA-N	243.350	3.567	30	40	BHEB	
N#Cc1cccc2cc3ccccc3cc12	33753727	WVAHKIQKDXQWAR-UHFFFAOYSA-N	203.244	3.865	30	40	BHEB	
C=C(Cl)Cc1sccc1Br	43209540	SOEGXMFOEFYVFN-UHFFFAOYSA-N	237.549	3.806	30	40	BHEB	
C=C(C)c1ccc(F)c(C(F)(F)F)c1	59534973	CLCIOWVMAJVXQC-UHFFFAOYSA-N	204.166	3.878	30	40	BHEB	
Cc1ccc(N/N=C/c2ccc(F)c(F)c2)cc1	4920932	QLTCTWVEIGXCNC-RQZCQDPDSA-N	246.260	3.719	30	40	BHEB	
O=C(/C=C/c1cccnc1)c1cc2ccccc2o1	7586997	RDRLINCRIZLDPY-BQYQJAHWSA-N	249.269	3.724	30	40	BHEB	
C[C@@H]1CC[P@@+](C)(Cc2ccccc2)C1	104272503	MAZRHLSJOVXBDG-TZMCWYRMSA-N	207.277	3.874	30	40	BHEB	
CC[C@H](C)n1c(C#N)ccc1Cc1ccco1	226031407	JTZOHCQDLYBVIX-NSHDSACASA-N	228.295	3.515	30	40	BHEB	
Cc1ccc(Cl)cc1N/C=C1/CCCC1=O	4689197	QPFYWTPMAYRGJB-NTMALXAHSA-N	235.714	3.697	30	40	BHEB	
CC(=O)/C=C(\C)Nc1cc2[nH]c(C)cc2cc1C	35326292	IYZYFKFBCWTHIZ-UXBLZVDNSA-N	242.322	3.689	30	40	BHEB	
Cc1ccc(Cl)cc1N/C=C1\CCCC1=O	101517163	QPFYWTPMAYRGJB-CSKARUKUSA-N	235.714	3.697	30	40	BHEB	
Fc1cc(C(F)(F)F)ccc1CC(F)(F)F	66330510	JIGZPYQQRXRVQB-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
CC1(C)CCC[C@H]1N(CC#N)Cc1ccccc1	75105242	FHZFDRICOOJSLL-OAHLLOKOSA-N	242.366	3.591	30	40	BHEB	
CCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2	97941743	WPWKRTTVSJZWBF-BFHYXJOUSA-N	237.387	3.509	30	40	BHEB	
N#C[C@H](c1cccs1)C1CCCCC1	1577518	YXNBDTWTCFUAKA-NSHDSACASA-N	205.326	3.936	30	40	BHEB	
CCCCCCCOC(=O)[C@H](C)CCC	1768533	GGGDUESNMWPZRK-GFCCVEGCSA-N	214.349	3.936	30	40	BHEB	
C=C1CCCC[C@@H]1[C@@H](O)c1ccc(C)cc1	3851231	VJIFMYWHAJISHZ-GJZGRUSLSA-N	216.324	3.775	30	40	BHEB	biogenic
CC(C)c1ccc(/N=C2\NC[C@@H](C)S2)cc1	12504602	IYNRNHQPHMUBKD-SNVBAGLBSA-N	234.368	3.522	30	40	BHEB	
C=CCCc1cc(OC)ccc1Br	38977212	KUYBTWGHRYPRJL-UHFFFAOYSA-N	241.128	3.576	30	40	BHEB	
N#Cc1ccccc1/N=N\c1ccccc1C#N	100440377	SPYQEQAAVVUZCF-ZCXUNETKSA-N	232.246	3.845	30	40	BHEB	
N#CC1(Cc2ccc(Cl)c(Cl)c2)CC1	259043194	FRLMUKIYJMDEQC-UHFFFAOYSA-N	226.106	3.840	30	40	BHEB	
C=C(Br)Cc1ccccc1SC	43208733	SVPBQPZBFCITTA-UHFFFAOYSA-N	243.169	3.860	30	40	BHEB	
CC[C@@H](C(=O)c1ccc(C#N)cc1)c1ccccc1	575361968	WNPCIHOBOGEIKW-MRXNPFEDSA-N	249.313	3.935	30	40	BHEB	
Cc1cccc(/C=N/c2ccccc2C#N)c1	566873	HUJAGHHZYIHIBT-GZTJUZNOSA-N	220.275	3.617	30	40	BHEB	
C=CCNC(=S)CC12CC3CC(CC(C3)C1)C2	20161047	UFKBUDXHYHNLEW-UHFFFAOYSA-N	249.423	3.696	30	40	BHEB	
CC[C@@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633461	PZRWMBMTHVKSDM-GFCCVEGCSA-N	243.133	3.506	30	40	BHEB	
O=C(/C=C(\S)c1ccccc1)c1ccccc1	104078127	BCISFAAIAMNOIC-PTNGSMBKSA-N	240.327	3.840	30	40	BHEB	
Cc1ccc(Cn2ccc3ccc(C#N)cc32)cc1	216945334	MIUVNBZZLVBBTR-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
C=CCOC(=O)Oc1ccc(Cl)cc1Cl	1562409	YXGANZLTKVEUJT-UHFFFAOYSA-N	247.077	3.695	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1ccc(F)c(F)c1	45261546	SPRJNZICBSNGAX-RMKNXTFCSA-N	244.240	3.861	30	40	BHEB	
CCc1ccc(/C=C/C(=O)c2ccco2)cc1	71977214	SSOXYGMDILVPLC-MDZDMXLPSA-N	226.275	3.738	30	40	BHEB	
C=CCCOc1ccc(Br)c(C)c1	157087688	WCYCNESEOAGBJL-UHFFFAOYSA-N	241.128	3.712	30	40	BHEB	
Cc1cc2c(cc1C#N)[C@H](C)CC(C)(C)N2C	223775058	XDRGLHDWTLXCPQ-LLVKDONJSA-N	228.339	3.589	30	40	BHEB	
C=C(C)Cc1cc(F)c(Br)cc1F	952961677	RIDLKKHITZWYTR-UHFFFAOYSA-N	247.082	3.846	30	40	BHEB	
C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1	5158662	SWDZSBVDJMZWMS-MHWRWJLKSA-N	245.713	3.571	30	40	BHEB	
Cc1ccc(C(=O)/C=C\c2cccs2)cc1	32154857	OUDDTWPBSXBJOY-HJWRWDBZSA-N	228.316	3.953	30	40	BHEB	
CCCCCCCSc1nnc(S)s1	59608275	ZCUJLYRLTUNSAU-UHFFFAOYSA-N	248.442	3.889	30	40	BHEB	
C=CCCC(=O)c1ccccc1SC	168408967	DBWIOROQFTWBGI-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
C=C(C)C(=O)c1cc(OC)c(Cl)cc1Cl	308781585	CYBUSWIPDDAEGD-UHFFFAOYSA-N	245.105	3.761	30	40	BHEB	
Cc1cc(/C=N/c2ccccc2S)c(C)n1C	408781221	BDOBKPDYLFJNCH-OQLLNIDSSA-N	244.363	3.681	30	40	BHEB	
C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(/C)CO	1481919	OJYKYCDSGQGTRJ-GMRLKCGNSA-N	220.356	3.698	30	40	BHEB	endogenous,in-man
O=C(/C=C\c1ccc(F)cc1)c1ccc(F)cc1	8615676	AZBVDMNDUOURGI-KMKOMSMNSA-N	244.240	3.861	30	40	BHEB	
COc1ccccc1C(=O)/C=C\c1ccccc1	13514414	GDJKIXHMSLEBEP-QXMHVHEDSA-N	238.286	3.591	30	40	BHEB	
Oc1ccccc1/N=C/c1ccccc1Cl	17289254	FXGMXVFSQYHGIU-OQLLNIDSSA-N	231.682	3.796	30	40	BHEB	
COc1cccc(C(=O)CCCCCCC#N)c1	43212789	KSBCGXAAGQSOLR-UHFFFAOYSA-N	245.322	3.742	30	40	BHEB	
CC/C(=N/O)[C@@H]1C[C@@H](C(C)C)CC=C1C	4834767	GWZZSXIPTKSSME-HBAOTYDUSA-N	209.333	3.855	30	40	BHEB	
N#Cc1c(-c2ccc(Cl)cc2)ccnc1Cl	41302646	XZALZAWSRSDKCT-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
N#CCCCCCOc1ccc(F)cc1Cl	95733821	HTJHJKOANKICFX-UHFFFAOYSA-N	241.693	3.942	30	40	BHEB	
N#Cc1cc(Cl)c(Cl)nc1-c1ccccc1	96510634	VLGAOOPNCOSIOM-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1	100244823	WXMFJROKVKURNG-VAWYXSNFSA-N	237.302	3.804	30	40	BHEB	
CC(=O)/C=C(/C)Nc1cccc(C(F)(F)F)c1	4235220	KXRHFRNOXDARAF-VURMDHGXSA-N	243.228	3.610	30	40	BHEB	
C=C(C)[C@@H]1CC=C(/C=C/c2cc[n+](C)cc2)CC1	5017020	MCSSINZCTZXMPE-LAQIPUCWSA-N	240.370	3.827	30	40	BHEB	
Cc1cccc(/N=C\c2cccc([N+](=O)[O-])c2)c1	17722100	IKEMYBPABLTSIM-GDNBJRDFSA-N	240.262	3.654	30	40	BHEB	
N#CCc1nc(-c2ccccc2Cl)cs1	19471327	NPDXBKMGRZSLCZ-UHFFFAOYSA-N	234.711	3.530	30	40	BHEB	
N#Cc1cccn1-c1cccc(Cl)c1Cl	71783062	LWAZMLDFRNCSCM-UHFFFAOYSA-N	237.089	3.656	30	40	BHEB	
CCc1ccc(C#CC(C)(C)Cl)cc1	95632174	OJARJAZVNDLYJS-UHFFFAOYSA-N	206.716	3.618	30	40	BHEB	
Cc1cc(C)cc(-n2c(C)cc(C#N)c2C)c1	32014851	UALITMUGWFQCPU-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
C[C@](C#N)(Cc1ccccc1)c1ccccc1	36108803	VHSQCJLUIIUDIC-MRXNPFEDSA-N	221.303	3.711	30	40	BHEB	
N#CC(C#N)C1c2ccccc2Oc2ccccc21	1598423	ZWUWQDXEIPVKAL-UHFFFAOYSA-N	246.269	3.588	30	40	BHEB	
CCCCCCCCCC[S@@](C)=O	8214379	NZJXADCEESMBPW-ZDUSSCGKSA-N	204.379	3.506	30	40	BHEB	
CCCCCc1c(N)cc(C#N)n1[C@@H](C)CC	225852573	STTNEQNUDMMZLE-NSHDSACASA-N	233.359	3.646	30	40	BHEB	
C[C@@H]1CC2=C(C[C@@H]1C=O)C(C)(C)CCC2	3881417	ORVRECGZBNGLRG-ZYHUDNBSSA-N	206.329	3.738	30	40	BHEB	biogenic
CCC(=O)/C=C1\Sc2ccc(C)cc2N1CC	17994935	UORBTSCFMFFMTJ-ZROIWOOFSA-N	247.363	3.748	30	40	BHEB	
N#Cc1ccc(Cl)cc1NCc1ccccc1	36954371	PIAZBFBIMPNJHL-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
C=C(C)C(=O)c1cc(Cl)cc(F)c1Cl	306502151	CZDXDPQKFHZENL-UHFFFAOYSA-N	233.069	3.891	30	40	BHEB	
CC(C)CC#Cc1cc(F)c(F)c(F)c1	95632766	GXJPCRKTFCQXPP-UHFFFAOYSA-N	212.214	3.502	30	40	BHEB	
C#Cc1cccc(OCc2ccc(C)cc2)c1	199770516	MLHBYMDDIKLGPL-UHFFFAOYSA-N	222.287	3.555	30	40	BHEB	
Cc1[nH]c2ccccc2c1/C=C1\CCCC1=O	1722658	VUGWFXXQTWEDKO-PKNBQFBNSA-N	225.291	3.613	30	40	BHEB	
C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C	5854083	YLNYLLVKHRZLGO-UHFFFAOYSA-N	224.344	3.568	30	40	BHEB	
C=CCCSc1nc2cc(C)ccc2[nH]1	35167656	YODLAKOYZRPTPY-UHFFFAOYSA-N	218.325	3.540	30	40	BHEB	
CC(C)N(CC[C@@H](C#N)c1ccccc1)C(C)C	39254050	ZAETYTPFTJNPQR-INIZCTEOSA-N	244.382	3.803	30	40	BHEB	
N#Cc1cc2cc(-c3ccccc3)[nH]c2cc1C#N	66091588	GNGWICDCOMRMHL-UHFFFAOYSA-N	243.269	3.578	30	40	BHEB	
C=C[C@@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21	12652451	MNWLUKWOQKIWCI-KBXIAJHMSA-N	218.340	3.857	30	40	BHEB	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	33830104	NVEQFIOZRFFVFW-CXTNEJHOSA-N	220.356	3.936	30	40	BHEB	
C=C1CC[C@]2(C)[C@@H](O)[C@@H]1[C@@]1(C)CCC[C@]21C	104291001	JKHYQMRSAYOHOA-KHMAMNHCSA-N	220.356	3.530	30	40	BHEB	
Cc1cc(F)ccc1NCc1ccc(C#N)cc1	19961253	WRPQQMPISWUHRN-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	in-vitro
CCCC[C@H](O)C#Cc1ccc(C)c(Cl)c1	95631658	LIZISSRMWYCPKY-ZDUSSCGKSA-N	236.742	3.551	30	40	BHEB	
CCCCCCCc1ccc(O)cc1O	8214575	PFPZRMUCMKVUEX-UHFFFAOYSA-N	208.301	3.611	30	40	BHEB	
Cc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1	18084871	JSHGDWYWDFXERD-NYNVVYKZSA-N	230.355	3.592	30	40	BHEB	
N#Cc1ccc(OCc2ccc(Cl)s2)cc1	19805081	RSDQHFZBQKPQHK-UHFFFAOYSA-N	249.722	3.852	30	40	BHEB	
C=C1C=C[C@@H](C(C)C)CCC(=C)[C@H](O)CC1	256351920	OSSWBZXPRYZGRO-HUUCEWRRSA-N	220.356	3.862	30	40	BHEB	biogenic,in-vitro
Cc1cccc(N/C=C2/CCC[C@H](C)C2=O)c1C	409175260	YSFKDGFKALACOV-GVIGZQTCSA-N	243.350	3.988	30	40	BHEB	
Cc1cccc(/C=C2/CCCCCC2=O)c1	16958945	JXWRJAWHJOKUKY-KAMYIIQDSA-N	214.308	3.912	30	40	BHEB	
CCCN(CC#Cc1cc(C)cc(C)c1)CCC	95633066	PQQUKADZPPUUTO-UHFFFAOYSA-N	243.394	3.777	30	40	BHEB	
CCCCCCCc1ccc([C@H](C)NN)cc1	199537176	XDZPVKJDSOKCIC-ZDUSSCGKSA-N	234.387	3.724	30	40	BHEB	
CCOc1ccc(/C=N/c2ccccc2)cc1	46427	AMFSURZKODQUAM-FOWTUZBSSA-N	225.291	3.836	30	40	BHEB	
N#C[C@@]1(c2ccccc2)C=Cc2ccccc21	3848284	HUFVSHJVMCYCEQ-MRXNPFEDSA-N	217.271	3.523	30	40	BHEB	biogenic
CC(C)Oc1ccc(C2(C#N)CCCC2)cc1	5910746	UHAGIRQIVMCOIK-UHFFFAOYSA-N	229.323	3.809	30	40	BHEB	
N#Cc1ccccc1CN1CCCc2ccccc21	19804762	QSLPBBXPUIMYAS-UHFFFAOYSA-N	248.329	3.511	30	40	BHEB	
Cc1nc(S[C@@H](C)C#N)n(C2CCCC2)c1C	40463018	VKJWSOLVCGMISY-VIFPVBQESA-N	249.383	3.619	30	40	BHEB	
CC(C)(C#N)c1cc(Cl)cc(Cl)c1	89261863	IQLGNNZHVZQHPE-UHFFFAOYSA-N	214.095	3.795	30	40	BHEB	
Cc1ccc(/C=C2\CCCC\C2=N\O)cc1	102963803	DYMYTHAULUTHEV-XLDKJKIHSA-N	215.296	3.783	30	40	BHEB	
C=CCCC(=O)c1ccc(SCC)cc1	233867006	XQBWNQVGWHKZCA-UHFFFAOYSA-N	220.337	3.948	30	40	BHEB	
CCN(/C=C1/CCCCC1=O)[C@@H]1C[C@H]2CC[C@H]1C2	107475576	DIMROUJHNWZMMR-ZRTZQPRASA-N	247.382	3.524	30	40	BHEB	
N#CCCCC12CC3CC(CC(C3)C1)C2	216491181	OLBGBUNCSRXRAZ-UHFFFAOYSA-N	203.329	3.897	30	40	BHEB	
CC(C)CCc1ccc(C#N)n1CC(C)C	226024736	KGZRCRIPXIXMPK-UHFFFAOYSA-N	218.344	3.604	30	40	BHEB	
CSC(=CC(=O)c1ccccc1F)SC	82216	DMIPYONZMMHUNS-UHFFFAOYSA-N	242.340	3.576	30	40	BHEB	
CCSc1nc(-c2cccs2)ccc1C#N	6223898	PSIBSBJTOWCRGG-UHFFFAOYSA-N	246.360	3.794	30	40	BHEB	
Cc1cc(N/C=C/C(=O)C(C)(C)C)ccc1F	6825975	HCUFCIFRXMLRNK-BQYQJAHWSA-N	235.302	3.675	30	40	BHEB	
Cc1cc(C)c(/C=N/c2ccncc2)c(C)c1	28629193	ARCBOXPLFDAHSL-LICLKQGHSA-N	224.307	3.757	30	40	BHEB	
CCCCCCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2	102584772	WPWKRTTVSJZWBF-IHRRRGAJSA-N	237.387	3.509	30	40	BHEB	
CCCCCc1c(N)cc(C#N)n1CCCCC	225852905	IBNOJPDPWRGDBO-UHFFFAOYSA-N	247.386	3.865	30	40	BHEB	
CC(C)C(=O)/C=C\c1ccc(Cl)cc1	17023732	JDMLNXSURTZNJA-YVMONPNESA-N	208.688	3.578	30	40	BHEB	
CCCCCCCOc1ccccc1N	100012471	WJSHCVRUYNERKZ-UHFFFAOYSA-N	207.317	3.618	30	40	BHEB	
F/C(=C/CC(F)(F)F)C(F)(F)C(F)(F)F	308799452	JQLNYOXDUCQDCG-HNQUOIGGSA-N	246.072	3.990	30	40	BHEB	
O=C(/C=C\c1ccccn1)c1ccc(Cl)cc1	31601367	JNQTUTAQTWGYEM-HJWRWDBZSA-N	243.693	3.631	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cccc(C)c1C	95632014	DMKMEVHMJUPQGE-SUMWQHHRSA-N	244.378	3.842	30	40	BHEB	
Cc1cccc(N/N=C2/C=Nc3ccccc32)c1	107384484	FUSXYGJCIAHAFX-SDXDJHTJSA-N	235.290	3.527	30	40	BHEB	
Cc1cc(C)cc(N/C=C2/CCC[C@@H](C)C2=O)c1	409182854	ORWSRZSFADAXPM-JFBXQDQPSA-N	243.350	3.988	30	40	BHEB	
C/C(=N/N=C(/C)c1ccccc1)c1ccccc1	5132344	MOKMQSIJAHPSQX-JTFWXBGUSA-N	236.318	3.920	30	40	BHEB	
C/C(=N\Nc1nc(C)cs1)c1ccc(C)cc1	5539488	QYLDAUOHFZCVJC-RVDMUPIBSA-N	245.351	3.596	30	40	BHEB	
CCCCn1c(/N=C(\O)CC)nc2ccccc21	13756762	TXARQIBGUXDTPD-UHFFFAOYSA-N	245.326	3.834	30	40	BHEB	
CCOc1ccc(/N=C/c2ccccc2)c(O)c1	17781809	HSFQWXMPAASDSC-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
C=C(Br)CCc1cc(F)cc(F)c1	71795264	PMAZIGVNARCBJC-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
CCc1ccccc1C#Cc1ccc(C)cc1	95632130	ZBTCCJSMFMBHSZ-UHFFFAOYSA-N	220.315	3.957	30	40	BHEB	
O=C1C=C2CC[C@@H](c3ccc(O)cc3)C[C@@H]2CC1	1697395	XPJANFHNOXAWAT-OLZOCXBDSA-N	242.318	3.565	30	40	BHEB	biogenic,in-vitro
c1ccc(N=C2SCCCS2)cc1	2025019	CKFWZYAJMBRYQO-UHFFFAOYSA-N	209.339	3.544	30	40	BHEB	
O=C1/C(=C/c2ccccc2F)Cc2ccccc21	16407254	FPXZIAVVLBSJHB-JLHYYAGUSA-N	238.261	3.648	30	40	BHEB	
CC(Cc1ccccc1)=NNc1ccccc1	245241015	WJWRDCQQOSUHJI-UHFFFAOYSA-N	224.307	3.717	30	40	BHEB	
CCCCCCC(=O)/C=C/c1ccccc1O	1563376	RFGHUKFHHNQEIC-VAWYXSNFSA-N	232.323	3.945	30	40	BHEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@H](C)C=O	5766917	AISADLWIINCFJS-KPYDUXRZSA-N	206.329	3.760	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccc(C)s2)o1	22016413	NNKKAGQNRMIQRW-VOTSOKGWSA-N	232.304	3.854	30	40	BHEB	
N#Cc1c(-c2ccccc2Cl)ccnc1Cl	41302642	YVQQJHOZHLTEHA-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
N#C[C@H](Cc1ccccc1)Sc1ccccc1	173527	YMXOXWHWWTXKCQ-HNNXBMFYSA-N	239.343	3.914	30	40	BHEB	
C=C(C)CSc1ncc(-c2ccc(F)cc2)[nH]1	32741733	SYUBJWKEKWSONL-UHFFFAOYSA-N	248.326	3.884	30	40	BHEB	
CCCCCCCCNCC#Cc1ccccc1	105342715	GTYZKNHQLWYIBE-UHFFFAOYSA-N	243.394	3.988	30	40	BHEB	
CCCCn1c(C#N)ccc1CCC(C)C	226024957	RMYVPMSJIXVLKS-UHFFFAOYSA-N	218.344	3.748	30	40	BHEB	
CCCCCCCCc1ccc(O)c(N)c1	1608617	WIGLOOILYJEWKY-UHFFFAOYSA-N	221.344	3.877	30	40	BHEB	
N#CCCOc1ccccc1-c1ccccc1	2187298	ADVKDMDEYSPMIL-UHFFFAOYSA-N	223.275	3.646	30	40	BHEB	
Cc1cccc(-c2ccnc(Cl)c2C#N)c1	41250400	XMEWFPHAUNPKDP-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
C[C@@H](S)c1ccc(F)c(Br)c1	61689600	NXDXUTCFJUQGPD-RXMQYKEDSA-N	235.121	3.579	30	40	BHEB	
Cc1ccc(Oc2cccc(C#N)c2)cc1	114850415	PDWREWJPVXSXHQ-UHFFFAOYSA-N	209.248	3.659	30	40	BHEB	
N#CCc1ccc2cc(Br)ccc2c1	79749913	NZBZZSVXIBHSKR-UHFFFAOYSA-N	246.107	3.668	30	40	BHEB	
C#Cc1cc(C(F)(F)F)nc2c(C)cccc12	685937096	IXCSELSTGRQORJ-UHFFFAOYSA-N	235.208	3.543	30	40	BHEB	
C#CCOc1cc(Cl)c(Cl)cc1Cl	32234560	YTFYLFWLAILEQM-UHFFFAOYSA-N	235.497	3.659	30	40	BHEB	
C=C(C)C#CC[C@]1(C)CC1(Cl)Cl	55116947	WJCKZYDAARKMSS-SECBINFHSA-N	203.112	3.540	30	40	BHEB	
C=CCc1cc(F)cc(OCCCC)c1	95732191	VGAYYIXPHUVVOX-UHFFFAOYSA-N	208.276	3.733	30	40	BHEB	
O/N=C1/c2ccccc2-c2ccc(Cl)cc21	104083389	FAPFNZRRDXUJKF-SQFISAMPSA-N	229.666	3.547	30	40	BHEB	
Cc1ccc(-n2c(C)cc(/C=N\O)c2C)cc1C	409004619	AVSWXLGAZKDTFM-SXGWCWSVSA-N	242.322	3.519	30	40	BHEB	
CCn1c(C)cc(/C=N/c2ccccc2)c1C	409103219	XMNUJOIDIKAYPA-LFIBNONCSA-N	226.323	3.875	30	40	BHEB	
C=CC[C@H](NCCc1ccccc1)c1ccco1	19735218	DENSQFIUVKVMOD-HNNXBMFYSA-N	241.334	3.729	30	40	BHEB	biogenic
O=C(/C=C/Nc1cccc(F)c1)c1ccccc1	32100047	ZELYPWWDCQAICS-MDZDMXLPSA-N	241.265	3.634	30	40	BHEB	
Fc1cc(CC(F)(F)F)cc(C(F)(F)F)c1	66324185	MVRJPGOPPCOTCP-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
O=C1/C(=C\c2ccc(F)cc2)Cc2ccccc21	104883	ZCVDRPALEOGSAS-LCYFTJDESA-N	238.261	3.648	30	40	BHEB	
N#CCSc1ccc(Cl)cc1Cl	2170111	YNQODSRRTQZVMK-UHFFFAOYSA-N	218.108	3.609	30	40	BHEB	
Oc1ccc2ccccc2c1/C=N/c1ccccn1	100494311	VXEIALPYLNOWSH-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
N#Cc1ncc(C(F)(F)F)cc1-c1ccccc1	47207463	CRUCVCPIBGRLKX-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
Cc1cc(C#CC(C)(C)Cl)ccc1F	95632359	WWHPHCUMQQDHJW-UHFFFAOYSA-N	210.679	3.503	30	40	BHEB	
C=CCOC(=O)CCCCC1CCCCC1	1850808	NDXGAVFJHHVIQN-UHFFFAOYSA-N	224.344	3.856	30	40	BHEB	endogenous,in-man
C=CCP(=O)(OC(C)(C)C)OC(C)(C)C	196586662	HDQFMJFCCQLDMO-UHFFFAOYSA-N	234.276	3.996	30	40	BHEB	
CC(=C/c1ccccc1)/C=N/Nc1nccs1	147933	IYIMSVMZCZNSOF-LFHBGGBDSA-N	243.335	3.644	30	40	BHEB	
C[C@@H](/C=N/Nc1ccccc1)c1ccccc1	4699328	LZJAAJGNOGEFKY-HKJJFUAXSA-N	224.307	3.888	30	40	BHEB	
Cc1cc(N=[N+]=[N-])c2cc(F)ccc2n1	16942269	GRKROFGGTZHKOE-UHFFFAOYSA-N	202.192	3.624	30	40	BHEB	
C=C(c1ccccc1)[C@H](C)NC(=O)OC(C)(C)C	72207797	ZLLBFJGHPORNFX-LBPRGKRZSA-N	247.338	3.613	30	40	BHEB	
Oc1cccc(/N=C\c2ccc(Cl)s2)c1	408964045	BICYVXCRLSFGOF-QPEQYQDCSA-N	237.711	3.858	30	40	BHEB	
C=C(C)C(=O)c1ccc(CCCC)cc1	71508466	ZVJYTRKPGDCRAH-UHFFFAOYSA-N	202.297	3.788	30	40	BHEB	
CSc1ccc(/N=C/c2ccccc2O)cc1	100037371	WKSZACZFFDBTNB-XNTDXEJSSA-N	243.331	3.865	30	40	BHEB	
CCCCCCCC1(C)O[C@@H](C)[C@H](C)O1	1689266	XWWFAOPTJQYYID-RYUDHWBXSA-N	214.349	3.887	30	40	BHEB	
C=CCn1c(C)cs/c1=N\c1ccc(C)cc1	16711433	NYOBKFJKAKPGJL-PFONDFGASA-N	244.363	3.585	30	40	BHEB	
N#CCCCCOc1ccccc1C(F)(F)F	42274664	PPAVGFUJYJBIIM-UHFFFAOYSA-N	243.228	3.778	30	40	BHEB	
C=C(Br)Cc1ccc(C)c(F)c1	63457949	JMHVIQKIHHCQFU-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
C=C(C)C(=O)c1ccc(Cl)c(CC)c1	306358630	BCPKSZXMYYNELW-UHFFFAOYSA-N	208.688	3.661	30	40	BHEB	
C=C1C(=O)O[C@@]2(CCCCC)CCCC[C@@H]12	1561017	JRURBSHNXMPWRN-JSGCOSHPSA-N	222.328	3.609	30	40	BHEB	
C=CCCc1cccnc1NC(=O)OC(C)(C)C	36439884	PZCCSGJCTVMAIA-UHFFFAOYSA-N	248.326	3.547	30	40	BHEB	
C=CCCCc1ccc(Br)cc1	59145491	XZGYEUXFWJIYIS-UHFFFAOYSA-N	225.129	3.958	30	40	BHEB	
C=C(Br)CCc1ccc(F)cc1F	71795280	VEOFXPSUHVEJEB-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
C=C(C)Cc1cc(F)c(Br)c(F)c1	952961680	RQMFCAVRYGDSDC-UHFFFAOYSA-N	247.082	3.846	30	40	BHEB	
C=C(CC)[C@H](NC(=O)OC(C)(C)C)C(C)C	72207881	QUIGXNSRAUJELL-LLVKDONJSA-N	227.348	3.502	30	40	BHEB	
N#Cc1ccccc1/N=C/c1c[nH]c2ccccc12	54670	WJTUUTZDSRFFOQ-VCHYOVAHSA-N	245.285	3.790	30	40	BHEB	
Cc1ccccc1/C=C/C(=O)c1ccccc1O	4288951	ARUMOQJPOFYOBO-ZHACJKMWSA-N	238.286	3.597	30	40	BHEB	
C=CCc1ccccc1OC(F)(F)C(F)F	95631391	FGEGUPOCWDFHPR-UHFFFAOYSA-N	234.192	3.652	30	40	BHEB	
C/C(=N\Nc1cccc(C)c1)c1ccccc1O	105467018	KJWIRORCBOWBGH-FOWTUZBSSA-N	240.306	3.537	30	40	BHEB	
N#C[C@@H]1CC(c2ccccc2)=N[C@H]1c1ccccc1	5046018	WJQQITMUIRDYKK-RDJZCZTQSA-N	246.313	3.760	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1ccc(Cl)cc1	95631818	PZLRLBHDMLPQDE-CQSZACIVSA-N	236.742	3.633	30	40	BHEB	
C=CCc1ccc(OCC(C)C)c(C)c1	95732173	FBIGBKPCDMPKMV-UHFFFAOYSA-N	204.313	3.758	30	40	BHEB	
F/C(=C/C(F)(F)F)C(F)(F)C(F)(F)F	107055777	MZPZBRBIEBBNIA-OWOJBTEDSA-N	232.045	3.600	30	40	BHEB	
C=CCc1ccc(F)cc1C(F)(F)F	95631384	XFJWDUHDGYQTKK-UHFFFAOYSA-N	204.166	3.573	30	40	BHEB	
CSc1ccccc1/C=N\c1ccccc1O	104182398	IBMAISZHGKJYHR-GDNBJRDFSA-N	243.331	3.865	30	40	BHEB	
CCCCc1ccc(-c2ccc(C#N)cc2)nc1	2471470	BKXSBLROUCJNHD-UHFFFAOYSA-N	236.318	3.963	30	40	BHEB	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]12	17420430	HRYLQFBHBWLLLL-CCYBBOTNSA-N	232.323	3.551	30	40	BHEB	
N#Cc1cccc(C(=O)/C=C/c2cccs2)c1	44966741	IQKOTBXQWBOWPI-VOTSOKGWSA-N	239.299	3.516	30	40	BHEB	
CCO/C=C/C(=O)c1ccc(Cl)cc1Cl	70159877	RPLRVGOHUBZLCA-AATRIKPKSA-N	245.105	3.726	30	40	BHEB	
COc1cccc(C(=O)/C=C/c2ccccc2)c1	17003184	YBUUDNGHUKBXSG-ZHACJKMWSA-N	238.286	3.591	30	40	BHEB	
CCS/C(=N/c1ccccc1)SC	100349330	VHHYZVXKUOICQW-ZHACJKMWSA-N	211.355	3.790	30	40	BHEB	
N#CC1(Cc2cc(Cl)ccc2Cl)CC1	307490317	FKFBLDPGJIPJPB-UHFFFAOYSA-N	226.106	3.840	30	40	BHEB	
O/N=C/c1ccccc1Oc1ccc(Cl)cc1	13113915	DYGDKOKJTRXABA-OQLLNIDSSA-N	247.681	3.940	30	40	BHEB	
Cc1ccc(C#CC(C)(C)Cl)cc1F	95633706	FQDNYTBWNRNTOT-UHFFFAOYSA-N	210.679	3.503	30	40	BHEB	
C#CCN(C)[C@@H](C)c1ccc(C2CCCC2)cc1	95851600	XTDOGFQXAAXMAB-AWEZNQCLSA-N	241.378	3.970	30	40	BHEB	
C=C1C[C@]2(CCCC[C@H]2c2ccccc2)OC1=O	1578729	YVCIATVWWVCJJK-HOCLYGCPSA-N	242.318	3.586	30	40	BHEB	
CCCSc1nc2c(C)cccc2cc1C#N	2074496	NKMIGCUCWUONQK-UHFFFAOYSA-N	242.347	3.917	30	40	BHEB	
C=C(C)C(=O)O[C@H]1CC[C@@H](C)C[C@H]1C(C)C	5031218	BRUQMQMZBVGGDK-AGIUHOORSA-N	224.344	3.567	30	40	BHEB	
C#CCOc1ccc(Cl)c(Cl)c1Cl	98175229	JHZYKSDPOIDMRW-UHFFFAOYSA-N	235.497	3.659	30	40	BHEB	
N#Cc1ccc(N/N=N\c2ccccc2C#N)cc1	16927333	ASOIOLWNIJYKKE-UHFFFAOYSA-N	247.261	3.541	30	40	BHEB	
N#Cc1cc(Cc2ccccc2)cc(Cl)c1O	30714711	QLJYLRZKVPLTMX-UHFFFAOYSA-N	243.693	3.508	30	40	BHEB	
Cc1ccsc1CNc1cccc(F)c1C#N	26730674	KYGAULPNYVINBA-UHFFFAOYSA-N	246.310	3.679	30	40	BHEB	
N#CCCCOc1cc(Cl)cc(Cl)c1	35159634	JGHQOURKRACLCN-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
CCCCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2	97941744	WPWKRTTVSJZWBF-MJBXVCDLSA-N	237.387	3.509	30	40	BHEB	
Cc1cc(N/C=C2\CCCCC2=O)ccc1F	106394311	FOSYFDLTVLYCDE-PKNBQFBNSA-N	233.286	3.573	30	40	BHEB	
N#CC1(c2cc(Cl)ccc2Cl)CC1	169836206	PCRWXPWCDHIVTB-UHFFFAOYSA-N	212.079	3.549	30	40	BHEB	
Cc1cc(C#N)c(C)n1-c1cccc(Cl)c1	32015970	MISFZDNLJBJTIS-UHFFFAOYSA-N	230.698	3.619	30	40	BHEB	
N#CCC1(Sc2ccccc2N)CCCC1	60276681	CRSJBUAODJTMPN-UHFFFAOYSA-N	232.352	3.587	30	40	BHEB	in-vitro
C#Cc1cc(C(F)(F)F)nc2ccc(C)cc12	685937378	RNMNZYIAAPOVFG-UHFFFAOYSA-N	235.208	3.543	30	40	BHEB	
N#Cc1c[nH]c2cc(OCc3ccccc3)ccc12	2525849	MCJCTENLQZJLMM-UHFFFAOYSA-N	248.285	3.619	30	40	BHEB	
C=C/C(=N\c1ccccc1C)NC(C)(C)C	17122926	KSIIIWVBBOXZMO-UHFFFAOYSA-N	216.328	3.599	30	40	BHEB	
N#Cc1cccnc1Oc1ccc2ccccc2c1	19804649	GPYMIXCNRHSMOG-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
N#CC1(c2cccc3ccccc23)CCC1	38891190	SLEZGFBWLYEXCO-UHFFFAOYSA-N	207.276	3.785	30	40	BHEB	
Cc1cccc(Nc2ccc(N)cc2C#N)c1C	41020635	FQYUCKPZSFDLJX-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
CCCCCCCNCc1ccccc1F	100027323	ZISUBIHUNVLLBH-UHFFFAOYSA-N	223.335	3.886	30	40	BHEB	
CCCCCCCCOc1ccc(CN)cc1	2510049	WSDITBJWTUDXTP-UHFFFAOYSA-N	235.371	3.885	30	40	BHEB	in-vitro
Cc1ccc(CCC(=O)c2cccc(C#N)c2)cc1	2516433	WQXDIRFAWSJZST-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
CCCCCOc1ccc(/C=C/C(C)=O)cc1	58001176	KAJQYCBDMQRRFW-VOTSOKGWSA-N	232.323	3.858	30	40	BHEB	
C=CCc1ccc(OCCC(C)C)cc1	95730578	GUYKCEVFYWKMGP-UHFFFAOYSA-N	204.313	3.840	30	40	BHEB	
CCOc1ccccc1N/C=C1\CCCCC1=O	9554155	DCIIRSHQOJWXFK-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
CCOc1cccc(N/C=C2\CCCCC2=O)c1	16693213	PDSYCONNAVWMKY-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
Cc1cc(C)c(C#CC2(O)CCCCC2)cc1C	95633856	YAEWWONULYLUCX-UHFFFAOYSA-N	242.362	3.659	30	40	BHEB	
Cc1cccc(N/C=C2/CCC[C@H](C)C2=O)c1	409179258	QTGKUWDZZLIXNM-IXJPEXDMSA-N	229.323	3.680	30	40	BHEB	
N#Cc1ccccc1/N=N/c1ccccc1C#N	18158688	SPYQEQAAVVUZCF-ISLYRVAYSA-N	232.246	3.845	30	40	BHEB	
CCCCCCCC(=O)N1CCC[C@H](C)C1	104156405	SKNABIKWRGYOAP-ZDUSSCGKSA-N	225.376	3.605	30	40	BHEB	
CCCCCCCC[C@@H](O)CC[C@H](O)CC	3033148	KHDRLULMLCLESZ-ZIAGYGMSSA-N	230.392	3.649	30	40	BHEB	
CC1=C/C(=N\OC(=O)c2ccco2)CC(C)(C)C1	4567460	SPPUYJAIIXSOFO-RVDMUPIBSA-N	247.294	3.559	30	40	BHEB	
Oc1cccc(/N=C/c2c[nH]c3ccccc23)c1	65981	RKLRHYFVKWNMLN-CXUHLZMHSA-N	236.274	3.624	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2cccnc2)cc1C	7586960	CDCRKULQGBGTBT-SOFGYWHQSA-N	237.302	3.595	30	40	BHEB	
CCCCC1=C(C)C(=O)c2ccccc2C1=O	26657992	BXRGMKVTCTWHRD-UHFFFAOYSA-N	228.291	3.572	30	40	BHEB	
N#Cc1ccc(Nc2ccccc2Cl)c(N)c1	35674582	WZCKIRHGYCUTKX-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
CCc1ccccc1C#C[C@](C)(O)C[C@@H](C)CC	95632103	FRSKDOYGCJWVKI-YOEHRIQHSA-N	244.378	3.788	30	40	BHEB	
CC(C)=CC(=O)c1ccc(F)c(Cl)c1	117873399	GQNMMVNMFWSALF-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
O=C(/C=C/C(Cl)(Cl)Cl)c1ccccc1	244097	HNSZWPKSTHRGIE-VOTSOKGWSA-N	249.524	3.796	30	40	BHEB	
C=CCNc1ccc(Cl)cc1Cl	1688224	ZMTQVXQXHBPBSC-UHFFFAOYSA-N	202.084	3.591	30	40	BHEB	
C=C(C)C(=O)O[C@H]1CC[C@H](C)C[C@H]1C(C)C	5031220	BRUQMQMZBVGGDK-AVGNSLFASA-N	224.344	3.567	30	40	BHEB	
N#CC(F)(F)c1ccc(Cl)c(Cl)c1	95218342	RDWQDPNRXQBAEB-UHFFFAOYSA-N	222.021	3.609	30	40	BHEB	in-vitro
C=C(C)Cc1ccc(N(CC)CC)cc1	95902251	UXTFGXRTJSZHEE-UHFFFAOYSA-N	203.329	3.651	30	40	BHEB	
O/N=C1\C[C@H]2CCCc3ccc4cccc1c4c32	104259202	DPFZBMDNGHKSCI-YVYFARNLSA-N	237.302	3.842	30	40	BHEB	
Cc1ccc(C)c(N/C=C2/CCC[C@H](C)C2=O)c1	409178093	KNMLOPIJFYKEOJ-ODUNQGDFSA-N	243.350	3.988	30	40	BHEB	
C=C1CCCC[C@H]1[C@H](O)c1ccc(C)cc1	3851230	VJIFMYWHAJISHZ-HUUCEWRRSA-N	216.324	3.775	30	40	BHEB	biogenic
C#CCOc1ccccc1/C=N/c1ccc(C)cc1	8371970	XUTMCQYQDWJALU-QGOAFFKASA-N	249.313	3.758	30	40	BHEB	
C[C@@H](S)c1ccccc1C(F)(F)F	20476670	CWZONIITBLYJNE-ZCFIWIBFSA-N	206.232	3.696	30	40	BHEB	
Cc1cc(C#N)c(C)n1-c1ccc(F)c(Cl)c1	32104165	CHVHDMAVNFUCGG-UHFFFAOYSA-N	248.688	3.758	30	40	BHEB	
C=C(C)Cc1cccc(C(OCC)OCC)c1	43502387	WOVJKGAVPFLSCE-UHFFFAOYSA-N	234.339	3.877	30	40	BHEB	
CCN1c2ccc(/C=N\O)cc2C(C)=CC1(C)C	113818969	SULFSRWJJRKUPN-YBEGLDIGSA-N	244.338	3.517	30	40	BHEB	
CSc1cccc(/N=C\c2ccccc2O)c1	2163597	YAGFWFKGIJYKRQ-GDNBJRDFSA-N	243.331	3.865	30	40	BHEB	
[O-]/[N+](=C/c1cccs1)c1ccc(Cl)cc1	3265673	QUDLBMWNRBKHOO-MDWZMJQESA-N	237.711	3.662	30	40	BHEB	
C[C@@H](CCc1ccco1)Nc1ccccc1C#N	32806350	AKSMWGJZFHNLKT-LBPRGKRZSA-N	240.306	3.584	30	40	BHEB	
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21C[C@@H]1O[C@]13C	103619321	HZRFVTRTTXBHSE-GVKWNSGLSA-N	220.356	3.626	30	40	BHEB	
Cc1ccc(/C=C2\CCCC(C)(C)C2=O)o1	34651	HRQZVNCGXBOWQZ-PKNBQFBNSA-N	218.296	3.751	30	40	BHEB	
CCc1c(C#N)oc2ccc(Cl)cc12	52068711	GUHWMBFBKAWKAX-UHFFFAOYSA-N	205.644	3.520	30	40	BHEB	in-vitro
C/C(=N/O)c1ccc(Oc2ccccc2)cc1	104357619	JUAZJCZQQVIGSY-PTNGSMBKSA-N	227.263	3.677	30	40	BHEB	
C/C=C/C(=O)c1c(Cl)cccc1Cl	306340122	KMJPPNWQQSOQGM-DUXPYHPUSA-N	215.079	3.752	30	40	BHEB	
Cc1ccc(/C=N/Nc2ccc(F)cc2)s1	5019380	RDKYNQLPRQCFHI-RIYZIHGNSA-N	234.299	3.642	30	40	BHEB	
Cc1oc(/N=C/c2ccc(F)cc2)c(C#N)c1C	18066421	DWPFFOOEQZYDEH-CAOOACKPSA-N	242.253	3.658	30	40	BHEB	
C[C@H](/N=C/c1ccccc1O)c1ccc(F)cc1	57411804	GVUNSIPDYJGCQY-MUOOZZNISA-N	243.281	3.711	30	40	BHEB	
C=C(C)C(=O)c1csc2ccccc12	83984906	HQTPPPZRXPTSEP-UHFFFAOYSA-N	202.278	3.660	30	40	BHEB	
Cc1cc(Cl)ccc1N/C=C1/CCCC1=O	409179507	PFEFJXHSRHETCF-NTMALXAHSA-N	235.714	3.697	30	40	BHEB	
C=CCOc1c(CCC)cc(CN)cc1CCC	1670339	FRDCFDYDTRRPFV-UHFFFAOYSA-N	247.382	3.615	30	40	BHEB	
CCN(CC#Cc1ccccc1)c1ccccc1	1712660	JZQDBTBFNWOTND-UHFFFAOYSA-N	235.330	3.565	30	40	BHEB	
CC(C)[C@@H](C)Nc1ccc(C#N)c(Cl)c1	36963983	QOPWHZYEBFIIMF-SECBINFHSA-N	222.719	3.668	30	40	BHEB	
COc1cccc(C(=O)/C=C/c2cccs2)c1	57437928	RMKCDRXUDRCHJV-BQYQJAHWSA-N	244.315	3.653	30	40	BHEB	
O=C(/C=C/c1cccc(F)c1)c1ccc(F)cc1	4317038	QAOGPZYAKOBUEO-RUDMXATFSA-N	244.240	3.861	30	40	BHEB	
FC(F)=C(CC(F)(F)F)C(F)(F)F	100044367	PABTUKMXOXSGHV-UHFFFAOYSA-N	214.055	3.652	30	40	BHEB	
CC1=Nc2ccccc2/C1=N\Nc1cccc(C)c1	107384475	AZWYJYFCIFQJLE-MNDPQUGUSA-N	249.317	3.917	30	40	BHEB	
N#CCCCCCCC(=O)c1cccc(F)c1	2392795	YJRYGQWMERGCSN-UHFFFAOYSA-N	233.286	3.873	30	40	BHEB	
Cc1cc(/C=N\c2ccccc2F)cc(C)c1O	105657470	HONSYNGHOKGZNS-MFOYZWKCSA-N	243.281	3.899	30	40	BHEB	
O/N=C(\Nc1cccc(Cl)c1)c1ccccc1	4335882	TWSAUTLVXZUWRY-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
COc1ccc2cc([C@H](C)S)ccc2c1	20476493	JIIBJEXDZXKENZ-VIFPVBQESA-N	218.321	3.839	30	40	BHEB	
CCN(CC)/C(Cl)=N/c1ccc(Cl)cc1	1567564	HVERUIMZIGMCBT-SDNWHVSQSA-N	245.153	3.908	30	40	BHEB	
N#CCc1ccc(Oc2ccc(CC#N)cc2)cc1	1699470	IIAHESVPVNTKBY-UHFFFAOYSA-N	248.285	3.611	30	40	BHEB	
Cc1ccc(Nc2ccc(C#N)cc2N)cc1C	35674614	SHAASFLJJPBSTF-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
Cc1cc(F)ccc1C#CC(C)(C)Cl	95632312	JYXKHQBAFYLNLU-UHFFFAOYSA-N	210.679	3.503	30	40	BHEB	
Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1	96190171	DQFGOUPURYYCII-YBEGLDIGSA-N	241.290	3.904	30	40	BHEB	
C=CCCC(=O)c1ccccc1C(C)C	382675603	PCQAUEPREPFZOK-UHFFFAOYSA-N	202.297	3.959	30	40	BHEB	
C=CCN1Cc2ccccc2-c2ccccc2C1	1481977	NYGHGTMKALXFIA-UHFFFAOYSA-N	235.330	3.855	30	40	BHEB	in-man
CCCOc1ccc(C(C)(C)C)cc1C#N	71453178	ZMBGVJWKDDSYSH-UHFFFAOYSA-N	217.312	3.645	30	40	BHEB	
Cc1cccc(/C=N/c2cccc([N+](=O)[O-])c2)c1	65620	OSSRMLCBONLIOE-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1	16974457	FBLQBJUCYNOZRH-OUKQBFOZSA-N	237.302	3.885	30	40	BHEB	
Cc1c(C)c(CC#N)c(C)c([C@H](C)C#N)c1C	26893695	KSXYFYLPJNTUGM-SECBINFHSA-N	226.323	3.613	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1	5212434	MUGOFUACMPDNFK-CSKARUKUSA-N	238.286	3.597	30	40	BHEB	
C=C1CCC(C(C)C)=C[C@H]2[C@H]1CC[C@]2(C)O	26833103	BUPJOLXWQXEJSQ-KKUMJFAQSA-N	220.356	3.696	30	40	BHEB	biogenic,in-vitro
C#CCN(C)[C@H](C)c1ccc(C2CCCC2)cc1	95851601	XTDOGFQXAAXMAB-CQSZACIVSA-N	241.378	3.970	30	40	BHEB	
N#Cc1cccc2c(C(F)(F)F)csc12	1083812467	FIZILQVIOIDERO-UHFFFAOYSA-N	227.210	3.792	30	40	BHEB	
N#Cc1cccc(/N=C/c2cccc(Cl)c2)c1	561321	KVXAOSBRLDBYJB-LICLKQGHSA-N	240.693	3.962	30	40	BHEB	
CCCCCCCCCCCc1nnc(N)o1	1617106	YEJPDPZLHKSBPB-UHFFFAOYSA-N	239.363	3.725	30	40	BHEB	
CCCCCC[C@@](C)(O)C#Cc1cccc(F)c1	95632455	UDABDSOIJQLTMZ-MRXNPFEDSA-N	248.341	3.899	30	40	BHEB	
CCCCCCCC[C@H]1OCC[C@@H](C)O1	1584055	JQWKJFODSPRWDX-OLZOCXBDSA-N	214.349	3.889	30	40	BHEB	
O=C(/C=C1/Cc2ccccc21)c1ccccc1	13407661	HWHZQTMEJCZCLM-KAMYIIQDSA-N	220.271	3.509	30	40	BHEB	
CCCC[C@@H](O)C#Cc1ccc(C)c(Cl)c1	95631659	LIZISSRMWYCPKY-CYBMUJFWSA-N	236.742	3.551	30	40	BHEB	
CCCCCCCCC[C@@H]1CCC(=O)O1	103837119	JKAJPOOMLFHWAY-GFCCVEGCSA-N	212.333	3.833	30	40	BHEB	
CCCCCCC(=O)/C=C/c1ccc(O)cc1	1559609	RETXZOVJIHFFAQ-JXMROGBWSA-N	232.323	3.945	30	40	BHEB	
O=C1CCCCC/C1=C\c1cccc([N+](=O)[O-])c1	1651689	FCJXKWDSDZGEHY-FMIVXFBMSA-N	245.278	3.511	30	40	BHEB	
CCN(CC)/C(=N\C(C)(C)C)c1ccccc1	31768783	JEQSPUTVPPBMLA-PEZBUJJGSA-N	232.371	3.574	30	40	BHEB	
N#CC1(c2ccc(Cl)c(F)c2)CCCC1	261280895	UTACANTTXUWIGD-UHFFFAOYSA-N	223.678	3.814	30	40	BHEB	
N#CC1(c2cccc(F)c2)CCCCC1	155775	UOFSKBVHBCPJEQ-UHFFFAOYSA-N	203.260	3.551	30	40	BHEB	
C[C@@H]1CCCC(=C\c2ccccc2)/C1=N/O	4656488	SCVPFVRZISYFAS-BPNVXFKDSA-N	215.296	3.720	30	40	BHEB	
Cc1ccccc1Cn1cc(C#N)c2ccccc21	41297540	RTUHOSUHKFIZNV-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
C=C1[C@H]2CC[C@@H](C2)[C@]1(C)CC/C=C(/C)CO	100646463	OJYKYCDSGQGTRJ-NLJYZETGSA-N	220.356	3.698	30	40	BHEB	endogenous,in-man
CC1(C)OC(=CC=Nc2ccccc2)OC1(C)C	1504334533	QVPAJWGSOYYFBQ-UHFFFAOYSA-N	245.322	3.834	30	40	BHEB	
C#C[C@@H](NCC[C@@H](C)CC(C)(C)C)C(C)C	1687221	WYFQZULWUIYWHY-ZIAGYGMSSA-N	223.404	3.696	30	40	BHEB	
CCCCC#CCCCCCCCCO	2555345	PYLWPDMWSQBLDR-UHFFFAOYSA-N	210.361	3.903	30	40	BHEB	
C/C(=N\O)c1ccc(Cl)c(Cl)c1Cl	6261793	MXPMSWCYSMRTCW-UUILKARUSA-N	238.501	3.845	30	40	BHEB	
N#Cc1c(Cl)cccc1SC(F)(F)F	36533727	DIFWHVKWCOWITG-UHFFFAOYSA-N	237.633	3.824	30	40	BHEB	
N#CC1(c2ccc(Br)cc2)CC=CC1	83740374	FXPQZVRPACZIKU-UHFFFAOYSA-N	248.123	3.560	30	40	BHEB	
CCCCC#Cc1ccc(OCC)cc1	95632071	MGUGAGOVCWUGML-UHFFFAOYSA-N	202.297	3.627	30	40	BHEB	
C/C=C/C(=O)c1ccc(C(C)(C)C)cc1	101470868	FDPFKMJACCSOFH-AATRIKPKSA-N	202.297	3.743	30	40	BHEB	
C=C[C@@](C)(CCC=C(C)C)OC(=O)C(C)C	1677813	JZIARAQCPRDGAC-AWEZNQCLSA-N	224.344	3.877	30	40	BHEB	endogenous,in-man
CC(C)c1ccccc1/N=C1\NCCCS1	3268194	ACBUMAWXOCNMGY-UHFFFAOYSA-N	234.368	3.524	30	40	BHEB	in-vitro
Cc1ccc(N/C=C\C(=O)c2ccccc2)cc1	18254995	WXMFJROKVKURNG-QXMHVHEDSA-N	237.302	3.804	30	40	BHEB	
C=C(Cl)Cc1ccc(Cl)cc1C	71795224	GSKZOJWQPNWTSP-UHFFFAOYSA-N	201.096	3.943	30	40	BHEB	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)CC[C@H]12	104889614	HRYLQFBHBWLLLL-JQIUEPSWSA-N	232.323	3.551	30	40	BHEB	
CC[C@H](C(=O)c1ccc(C#N)cc1)c1ccccc1	575361967	WNPCIHOBOGEIKW-INIZCTEOSA-N	249.313	3.935	30	40	BHEB	
CCCCCCCCOC(=O)c1ccccn1	1587738	HYHXTSDISHWRAY-UHFFFAOYSA-N	235.327	3.599	30	40	BHEB	
Cc1cc(F)ccc1NCc1ccccc1C#N	20054516	SXIQUPHTRIJEBZ-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	
CCCCCCCNC(=O)c1ccc(F)cc1	3190660	OJSBMVUQKSVXMA-UHFFFAOYSA-N	237.318	3.526	30	40	BHEB	
O/N=C(\Nc1ccc(Cl)cc1)c1ccccc1	13133119	KJQNTRAJCGCQSE-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
C#C[C@@H](NCC[C@H](C)CC(C)(C)C)C(C)C	1687223	WYFQZULWUIYWHY-UONOGXRCSA-N	223.404	3.696	30	40	BHEB	
C=C(Br)Cc1ccc(SC)cc1	15441289	KOQPYTYLRBXZQA-UHFFFAOYSA-N	243.169	3.860	30	40	BHEB	
CN/N=C\c1cc2ccccc2c2ccccc12	31669973	XXEXKQWFYYUVAS-WQRHYEAKSA-N	234.302	3.546	30	40	BHEB	
O=C[C@H]1CCC[C@@H](c2ccccc2)CC1	521401623	XXWXMGTZEJWPGT-GXTWGEPZSA-N	202.297	3.549	30	40	BHEB	
Cc1ccccc1/C=N/c1cccc(C#N)c1	65781	XXANBIIFUMCPQT-GZTJUZNOSA-N	220.275	3.617	30	40	BHEB	
O/N=C1\c2ccccc2-c2ccc(Cl)cc21	17421977	FAPFNZRRDXUJKF-FYWRMAATSA-N	229.666	3.547	30	40	BHEB	
N#CCCOc1ccc2c(c1)[nH]c1ccccc12	68605537	HPIRSOHBNSWZOI-UHFFFAOYSA-N	236.274	3.614	30	40	BHEB	
Cc1cc(CNc2ccc(CC#N)cc2)c(C)o1	97115656	ITJQWLPRTQOAGE-UHFFFAOYSA-N	240.306	3.575	30	40	BHEB	
COc1cccc(N/C=C2\CCCCCC2=O)c1	107674882	KPMAVWXINRGEAN-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
Cc1cc(C#N)c(C)n1-c1ccc(Cl)cc1F	223707038	NYIFQKWEWREWMH-UHFFFAOYSA-N	248.688	3.758	30	40	BHEB	
N#CCCCSc1nc2ccccc2s1	19847526	KJBOFUUAPCUIJZ-UHFFFAOYSA-N	234.349	3.692	30	40	BHEB	
C/C=C/C(=O)c1c(C)c(C)c(C)c(C)c1C	196698027	UVJWJFDMRBMPHC-BQYQJAHWSA-N	216.324	3.988	30	40	BHEB	
C=CCCC(=O)c1cccc(OC(F)(F)F)c1	304493794	DAROYQPCEGRASL-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
C=CCCS[C@@H](C)c1nnc(CC(C)C)o1	95412921	RUAPLPRJVMJMSO-JTQLQIEISA-N	240.372	3.638	30	40	BHEB	
Cc1cccc(/C=N/c2cccc(C#N)c2)c1	561330	ISLUBGZGJLEURO-GZTJUZNOSA-N	220.275	3.617	30	40	BHEB	
CC(C)/C(=N\C1CCCCC1)NC(C)(C)C	5648915	YQAMVSBXFIQONW-UHFFFAOYSA-N	224.392	3.762	30	40	BHEB	
CC(C)(C)c1cnc(SCCCCC#N)o1	89725212	DJUVVIHVQMPISL-UHFFFAOYSA-N	238.356	3.758	30	40	BHEB	
C=CCC[C@H](CC)N[C@@H](C)c1c(C)noc1C	96477613	VLKRWOCFFUFTAF-GWCFXTLKSA-N	236.359	3.687	30	40	BHEB	
N#Cc1c2ccccc2nc2cc(Cl)ccc12	137050887	KSRVWOZXYRLMRC-UHFFFAOYSA-N	238.677	3.913	30	40	BHEB	in-vitro
CCCCCCC(=N\O)/C(=N/O)c1ccccc1	6756189	NSQXLZJMODVUFA-WXUKJITCSA-N	248.326	3.666	30	40	BHEB	
C(=N/Cc1ccccc1)\c1c[nH]c2ccccc12	1233230	WZIYTCPKLACXLP-GZTJUZNOSA-N	234.302	3.787	30	40	BHEB	
N#Cc1c(-c2cccc(Cl)c2)ccnc1Cl	41302644	WHIQJPGVWADDIX-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
CCCCCCC[C@@H](O)CCCCCC(=O)O	59724715	LXFWNUZFODRHJO-CYBMUJFWSA-N	244.375	3.743	30	40	BHEB	in-vitro
COc1ccc2cc(CC#N)ccc2c1Cl	72226996	MTDWOFKHOCJZFI-UHFFFAOYSA-N	231.682	3.568	30	40	BHEB	
C/C=C/C(=O)c1ccc(CC(C)C)cc1	201383052	RCMZROQGMCANBS-SNAWJCMRSA-N	202.297	3.644	30	40	BHEB	
O=C1C=Cc2ccc(N3CCCC3)c3cccc1c23	1283190	MEZCOTKNCYIQPQ-UHFFFAOYSA-N	249.313	3.650	30	40	BHEB	
N#Cc1c(-c2cccc(Cl)c2)ccnc1S	96529927	QOFUQOHBJJHVBU-UHFFFAOYSA-N	246.722	3.562	30	40	BHEB	
N#Cc1cc(-c2ccccc2)oc1-n1cccc1	144009	DHRZFQAQKZPEEW-UHFFFAOYSA-N	234.258	3.609	30	40	BHEB	
CC(C)=CCCC1=CC[C@H](C=O)[C@H](C)C1	3881413	LDZKQVMZNGHEAT-TZMCWYRMSA-N	206.329	3.904	30	40	BHEB	biogenic
O=C1/C(=C/c2cccs2)CCc2ccccc21	4709595	YQJIGFWRZFDEDU-ZRDIBKRKSA-N	240.327	3.961	30	40	BHEB	
COc1ccc(Cl)cc1C#CC(C)(C)Cl	95631536	RPJCTPUJNBNWRL-UHFFFAOYSA-N	243.133	3.718	30	40	BHEB	
Cn1cccc1/C=N/c1cccc2ccccc12	409096107	JHSZDVLPTVBPNV-SFQUDFHCSA-N	234.302	3.929	30	40	BHEB	
C=C(Cl)CCc1cc(F)c(F)c(F)c1	953053568	BATVEKGKPYHVOT-UHFFFAOYSA-N	220.621	3.789	30	40	BHEB	
Oc1ccc(Cl)cc1/C=N/c1ccccc1F	145535	ULFWXQFFPMLFML-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(\C)CO	31284439	OJYKYCDSGQGTRJ-PPUYGKSJSA-N	220.356	3.698	30	40	BHEB	
C[C@@H](Nc1ccccc1)c1cccc(C#N)c1	37186160	CYAHFVLYCYDRFH-GFCCVEGCSA-N	222.291	3.731	30	40	BHEB	
Cc1ccc(C#Cc2cc(F)ccc2C)cc1	95632409	UVIHBEZEWLGKJW-UHFFFAOYSA-N	224.278	3.842	30	40	BHEB	
Cc1ccc(C)c(N/C=C/C(=O)c2ccco2)c1	409177918	DUFPRJRCUOUXIN-BQYQJAHWSA-N	241.290	3.705	30	40	BHEB	
C=CCOc1ccc(-c2ccc(C#N)cc2)cc1	3223710	DDEVUZALIPWLKN-UHFFFAOYSA-N	235.286	3.790	30	40	BHEB	
O=CCCCc1ccc(Cl)c(Cl)c1	70738883	NNCQRSFHPGMSBN-UHFFFAOYSA-N	217.095	3.515	30	40	BHEB	
F/C(=C\CC(F)(F)C(F)(F)F)C(F)(F)F	103531106	UKGUFPJMYAYUGE-IWQZZHSRSA-N	246.072	3.990	30	40	BHEB	
CCCCCCCC(=O)N1CCCC[C@H]1C	104156398	HIRLUHUREFQXAO-CYBMUJFWSA-N	225.376	3.748	30	40	BHEB	
O=C(/C=C/Nc1ccccc1)c1cccs1	136755706	MVKDXIXJVQSIMU-CMDGGOBGSA-N	229.304	3.557	30	40	BHEB	
C#Cc1cccc(OCc2ccc(F)c(F)c2)c1	138203246	ZHDMQAXJGJQKRN-UHFFFAOYSA-N	244.240	3.525	30	40	BHEB	
CC(C)[Si](C#C[C@@H](C)O)(C(C)C)C(C)C	196111410	QNNHBTLZLWTGEV-CYBMUJFWSA-N	226.436	3.589	30	40	BHEB	
O/N=C1/C[C@@H]2CCCc3ccc4cccc1c4c32	6513627	DPFZBMDNGHKSCI-SEQUMDBASA-N	237.302	3.842	30	40	BHEB	
Cc1ccc(C#Cc2ccc(F)cc2C)cc1	95632316	PQZAVKOZWYIYQN-UHFFFAOYSA-N	224.278	3.842	30	40	BHEB	
C=C(Br)CCc1ccc(C)c(F)c1	1080936483	BMJDEPGFKHBMNY-UHFFFAOYSA-N	243.119	3.975	30	40	BHEB	
COc1ccccc1N/C=C1\CCCCCC1=O	6043703	IBGTUSSQYKCQJU-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
CC(C)(Cl)C#Cc1ccc(Cl)c(F)c1	95633377	NAYIIEOEJKGTOB-UHFFFAOYSA-N	231.097	3.848	30	40	BHEB	
C[C@@]1(C#N)CC1(c1ccccc1)c1ccccc1	5031283	FEHBZCIZDPEFRC-INIZCTEOSA-N	233.314	3.906	30	40	BHEB	
N#Cc1ccc(OCc2cccc(Cl)c2)cc1	11887443	YQKVEQXEIWAJGQ-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
CCCC[C@H](CC)C(=O)C#Cc1ccccc1	39150448	TUBUBEOEUCDVJU-HNNXBMFYSA-N	228.335	3.824	30	40	BHEB	
CCCCc1ccc(C#C[C@H](O)CCCC)cc1	95633300	LUEYKUXDRMEGAA-QGZVFWFLSA-N	244.378	3.932	30	40	BHEB	
CC1(C)CC(=O)C/C(=N/c2ccc(F)cc2)C1	100477741	JBZPMNMWEYZKKF-VBKFSLOCSA-N	233.286	3.677	30	40	BHEB	
Oc1ccccc1/C=N\c1cnc2ccccc2c1	104088855	ORSPJBCSWFMOPT-YVLHZVERSA-N	248.285	3.691	30	40	BHEB	
C=C[C@H](C)CC[C@@H]1OC(C)(C)OC1(C)C	265519	SINVOSHMYMFFRE-QWRGUYRKSA-N	212.333	3.519	30	40	BHEB	
CC(C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21C	4114478	XBPYAATXTZMPBV-ZFWWWQNUSA-N	236.355	3.650	30	40	BHEB	
C=C(C)CN[C@H](c1ccc(Cl)cc1)C1CC1	95468505	ARWNOUWKWKGBGK-AWEZNQCLSA-N	235.758	3.957	30	40	BHEB	
CCCCCn1c(C#N)cc(N)c1CCC(C)C	225852883	ZYZDNKFIUTZVAY-UHFFFAOYSA-N	247.386	3.721	30	40	BHEB	
C#CCOc1ccc(/C=N/c2ccccc2C)cc1	8570898	QAVDTHVTLCNVIP-QGOAFFKASA-N	249.313	3.758	30	40	BHEB	
Cc1ccccc1CO/N=C/c1cccs1	72099876	VKSBFRDDFWBALF-NTEUORMPSA-N	231.320	3.607	30	40	BHEB	
CCCCCCCCCC(=O)c1ncco1	100297792	VDLVFIMMXLQMQA-UHFFFAOYSA-N	223.316	3.998	30	40	BHEB	
N#CC1(Nc2cccc(Cl)c2)CCCC1	1675863	ZGHSDISWNODIGM-UHFFFAOYSA-N	220.703	3.588	30	40	BHEB	
CC(C)CC[C@@]1(CC#N)CCOC(C)(C)C1	4045817	OQTNCWCJHLXNKY-CQSZACIVSA-N	223.360	3.912	30	40	BHEB	biogenic
C/C(=N\Nc1ccccc1)c1ccc(C)cc1	4759316	MHDFJQMQUMBFQO-DTQAZKPQSA-N	224.307	3.831	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(C)cc(F)c1	95632247	LYNFFMPNZIMSQG-LRDDRELGSA-N	248.341	3.673	30	40	BHEB	
CCCC[C@H](O)C#Cc1ccc(Cl)cc1C	95633453	MYXDGPVIMWEQNO-AWEZNQCLSA-N	236.742	3.551	30	40	BHEB	
CC(C)=CC(=O)c1sccc1Br	169155478	BZEJFGSFUZJNGH-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
Cc1ccsc1/C=C1\Cc2ccccc2C1=O	247112	DSNSUKZGVLADOZ-FMIVXFBMSA-N	240.327	3.879	30	40	BHEB	
O=C(/C=C\c1ccsc1)c1ccccc1	31900427	UREUCWDGXKLIIY-SREVYHEPSA-N	214.289	3.644	30	40	BHEB	
C[C@H](S)c1ccc(Br)s1	38002174	PXPHHALXBOYPAM-BYPYZUCNSA-N	223.160	3.501	30	40	BHEB	
CC(=O)/C=C/C1=C(C)CC[C@@H](C)C1(C)C	6030741	BGKCUGPVLVNPSG-ANYFNZRUSA-N	206.329	3.904	30	40	BHEB	
C=CC[C@H](C(=O)O)c1ccc(Cl)c(Cl)c1	34514428	KPZNUENYSGBIBF-QMMMGPOBSA-N	245.105	3.738	30	40	BHEB	
CCCCCCCC(=O)N1CCCC[C@@H]1C	104156395	HIRLUHUREFQXAO-ZDUSSCGKSA-N	225.376	3.748	30	40	BHEB	
C=C(C)C1OCC2(CO1)[C@@H](C)CC(C)=C[C@H]2C	238602	DAGLQUMYAOZWKG-DNDYEEKYSA-N	236.355	3.544	30	40	BHEB	biogenic
CC(C)(C)C(=O)/C=C/c1ccccc1Cl	1624845	LYYWVJWZCPIJRC-CMDGGOBGSA-N	222.715	3.968	30	40	BHEB	
CCNC(C)(C)[C@H](S)c1ccc(Cl)s1	5007946	WPEHCWWPUMKMHI-SECBINFHSA-N	249.832	3.761	30	40	BHEB	
Cc1ccc(/N=C\c2ccccc2O)c(F)c1	5288154	GELNGPWSOBWSSS-SXGWCWSVSA-N	229.254	3.590	30	40	BHEB	
CC(=O)/C=C\c1sc2ccccc2c1C	33376454	WJERVYGWRAEGNK-FPLPWBNLSA-N	216.305	3.812	30	40	BHEB	
CCCC(CCC)C(=O)c1ccccc1C#N	575361852	NSPXCLRJVMYODC-UHFFFAOYSA-N	229.323	3.957	30	40	BHEB	
O=C1C=C(Cl)c2cccc3cccc1c23	2557612	UOXBZSZNXZIODV-UHFFFAOYSA-N	214.651	3.616	30	40	BHEB	
C=C(C)CCCCCO[C@@H]1CCCCO1	43502562	VKEWAOKAJYQUCV-ZDUSSCGKSA-N	212.333	3.666	30	40	BHEB	
O/N=C1/CCCC[C@@H]1c1nccc2ccccc12	102610649	LQMAWQQDZHYWJB-FSLWVPIDSA-N	240.306	3.723	30	40	BHEB	
Cc1ccc(Oc2cccc(C#N)c2C#N)cc1C	103746	DXUWHCBHIGLKES-UHFFFAOYSA-N	248.285	3.839	30	40	BHEB	
Cc1cc(-c2ccccc2)nc(Cl)c1C#N	359247	ZVHUQSOEUQZWBF-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
COc1ccc([C@@H]2C[C@@H]2c2ccc(C#N)cc2)cc1	1556144	NQWWSLSIMKKVCN-SJORKVTESA-N	249.313	3.838	30	40	BHEB	
C=C(Br)CCc1ccc(Cl)nc1	42750125	XQIGAKUAOZFEQH-UHFFFAOYSA-N	246.535	3.576	30	40	BHEB	
Cc1ccc(/N=C/c2ccccc2O)c(F)c1	100037361	GELNGPWSOBWSSS-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
CC1(C)c2ccccc2-c2ccc(C#N)cc21	118701919	JSISIFNXLUGFSV-UHFFFAOYSA-N	219.287	3.865	30	40	BHEB	in-vitro
CCN1C=CC=CC1=CC=Nc1ccccc1	1857622100	AZHZSFDQHQKYTG-UHFFFAOYSA-N	224.307	3.678	30	40	BHEB	
N#C[C@@H](c1cccs1)C1CCCCC1	2046349	YXNBDTWTCFUAKA-LLVKDONJSA-N	205.326	3.936	30	40	BHEB	
C=C(C)CCCc1ccc(OC)c(OC)c1	43502417	RKDKBMCOFJOETP-UHFFFAOYSA-N	220.312	3.603	30	40	BHEB	
Oc1ccccc1/C=N/C1CCCCCC1	51315035	KYNHLFPSFFHTER-RVDMUPIBSA-N	217.312	3.534	30	40	BHEB	
C[C@@H](Oc1cccc(C#N)c1)c1ccccc1	70199482	WNCLOXQVPLPPQU-GFCCVEGCSA-N	223.275	3.698	30	40	BHEB	
Cc1nc(-c2ccc(Cl)cc2)ccc1C#N	82481354	NXIFYCVZXHRNNX-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
Cc1ccc(C#Cc2cccc(N)c2)cc1Cl	95631650	TWEIHACPDYCECZ-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1C	408771297	FKQZDUNEPNEYID-CAOOACKPSA-N	248.276	3.671	30	40	BHEB	
C/C(=N/Nc1nc2ccccc2o1)C(C)(C)C	16737594	NPPAPEWJJPVKFD-DHDCSXOGSA-N	231.299	3.662	30	40	BHEB	
CC/C=C/C(F)(F)C(F)(F)C(F)(F)F	98210401	OJGIFDMSTFVZSM-ONEGZZNKSA-N	224.119	3.786	30	40	BHEB	
C=C(C)[C@H]1CC[C@H](C)N[C@H]1c1ccccc1	4028825	CKCFIDBXBOJKMO-CFVMTHIKSA-N	215.340	3.692	30	40	BHEB	
C[C@@]12CC=CC[C@H]1[C@@H]1CCC(=O)C=C1CC2	4831144	GZZGLTRHSOLVJB-ILXRZTDVSA-N	216.324	3.658	30	40	BHEB	
C=C[C@]1(C)Cc2occ(C)c2C(=O)[C@H]1C(=C)C	13412803	ZVMJXSJCBLRAPD-UKRRQHHQSA-N	230.307	3.711	30	40	BHEB	endogenous,in-man
CCCCCCCNCc1ccsc1	105344428	LXUXGGXLZOVSBI-UHFFFAOYSA-N	211.374	3.808	30	40	BHEB	
O=C1CCCC/C1=C\C=C\c1ccccc1	1761718	XFFXAUBIJLXWQS-MGXYLZGPSA-N	212.292	3.769	30	40	BHEB	
C(=N/c1ccccn1)\c1cccc2ccccc12	100539434	JEBLICWKUVVVJC-LDADJPATSA-N	232.286	3.985	30	40	BHEB	
C=CCCC(=O)c1cccc(C)c1Cl	168413982	PVUCZZMEOAYFQB-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=CCCC(=O)c1ccccc1OC(C)C	382727616	RODJWZQTZABTIX-UHFFFAOYSA-N	218.296	3.623	30	40	BHEB	
Cc1ccc(/[N+]([O-])=C/c2ccc(Cl)cc2)cc1	558859	LBMUKQKRSCDVIW-YBEGLDIGSA-N	245.709	3.909	30	40	BHEB	
C=C(C)COc1ccc2ccccc2c1C=O	2554128	GXDYMOAXZBWJHS-UHFFFAOYSA-N	226.275	3.607	30	40	BHEB	
Cc1ccc([C@](C)(C#N)Nc2ccccc2)cc1	16974153	DMCXAXYPDBRGLG-INIZCTEOSA-N	236.318	3.846	30	40	BHEB	
CC/C(C)=N\N=c1/[nH]c2cc(C)cc(C)c2s1	45888601	LGAFGCOGWJGMOW-GDNBJRDFSA-N	247.367	3.533	30	40	BHEB	
CCC/C(=N\O)c1ccc2c(c1)CCCC2	5417183	NQCJALNFJVVJME-CCEZHUSRSA-N	217.312	3.544	30	40	BHEB	
N#Cc1ccccc1COc1ccc(Cl)cc1	11834156	GWJQVUKGIMZDKI-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
CC(C)[C@H](C)Nc1ccc(C#N)c(Cl)c1	36963984	QOPWHZYEBFIIMF-VIFPVBQESA-N	222.719	3.668	30	40	BHEB	
C[C@@H](C#N)SC12CC3CC(CC(C3)C1)C2	40467395	JJCFNZONEZUUGK-TWJXAIAZSA-N	221.369	3.600	30	40	BHEB	
Cc1cccc(C(=O)/C=C/c2cccs2)c1	71793412	UDGCQUJGJLZOEK-BQYQJAHWSA-N	228.316	3.953	30	40	BHEB	
CCCc1ccc(C#Cc2ccc(C#N)cc2)cc1	976663	XYKIAQGTAAEFIJ-UHFFFAOYSA-N	245.325	3.911	30	40	BHEB	
C(=C/c1ccccc1)\C=N\n1cnc2ccccc21	2310170	XNPJGSGOAUDXHX-PXYULHTISA-N	247.301	3.584	30	40	BHEB	
Cc1ccccc1[C@](C)(C#N)Nc1ccccc1	5579810	RFWIVGRLCCNQCU-INIZCTEOSA-N	236.318	3.846	30	40	BHEB	
CCN(CC)/C(Cl)=N\c1ccc(Cl)cc1	17109396	HVERUIMZIGMCBT-KAMYIIQDSA-N	245.153	3.908	30	40	BHEB	
Oc1ccccc1/N=C\c1ccccc1Cl	100372789	FXGMXVFSQYHGIU-DHDCSXOGSA-N	231.682	3.796	30	40	BHEB	
CCCC[C@@H](CC)C(=O)Nc1ccccc1C#N	4356469	VNBGLDMDQBQZRD-GFCCVEGCSA-N	244.338	3.713	30	40	BHEB	
O/N=C(/c1ccccc1)c1cc2ccccc2o1	4811641	HKJPUKFSRLNVKF-NXVVXOECSA-N	237.258	3.659	30	40	BHEB	
Oc1ccccc1/C=N\c1ccc2c(c1)CCC2	5288970	CUBNDWWMCBJZBL-BOPFTXTBSA-N	237.302	3.632	30	40	BHEB	
Cc1cc(Cl)ccc1-c1ccc(/C=N/O)o1	45954196	VZDKFOBWYYYMBV-VGOFMYFVSA-N	235.670	3.717	30	40	BHEB	
SCCc1ccc(Oc2ccccc2)cc1	57953427	VSTKELIEIMJHKO-UHFFFAOYSA-N	230.332	3.951	30	40	BHEB	
CCCN(CC#Cc1ccccc1CC)CCC	95632143	IXQHJQVLAORQQB-UHFFFAOYSA-N	243.394	3.723	30	40	BHEB	
Cc1ccc(Cl)cc1-c1ccc(/C=N/O)o1	49827895	XCLODEFBDBVTAR-VGOFMYFVSA-N	235.670	3.717	30	40	BHEB	
CCSc1ccc(C(=O)C=C(C)C)cc1	233866854	VAOUNWVJRJVRAD-UHFFFAOYSA-N	220.337	3.948	30	40	BHEB	
COc1cccc(/C=N\c2ccccc2C)c1	108808368	LGENQVXSBSICPE-WJDWOHSUSA-N	225.291	3.754	30	40	BHEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1	587386	NCHSWBSVBRGBAA-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
N#Cc1c2ccccc2nc2ccc(Cl)cc12	4115634	YJXWFDRGDZWQTC-UHFFFAOYSA-N	238.677	3.913	30	40	BHEB	
C/[S+]=c1/cc(-c2ccccc2)ss1	12417382	WPVQVGCDVIUSGM-UHFFFAOYSA-N	225.383	3.721	30	40	BHEB	
CC(C)(C#N)c1ccc(Cl)c(Cl)c1	37934436	YRQZPEHIUCAMMP-UHFFFAOYSA-N	214.095	3.795	30	40	BHEB	
N#Cc1ccc2oc(-c3cccc(F)c3)nc2c1	216791717	SZHKHEVOCHFODY-UHFFFAOYSA-N	238.221	3.506	30	40	BHEB	
C=C(Cl)Cc1ccc(Br)cc1F	71795226	DVOCBANJGXSVIM-UHFFFAOYSA-N	249.510	3.883	30	40	BHEB	
C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@]21C[C@H]1O[C@]31C	100873213	HZRFVTRTTXBHSE-ZLSAFIHNSA-N	220.356	3.626	30	40	BHEB	
N#Cc1cccn1-c1ccc(Cl)c(Cl)c1	223728372	YLABZCRSHXPHHZ-UHFFFAOYSA-N	237.089	3.656	30	40	BHEB	
Cc1cc(N/C=C2\CCC[C@@H](C)C2=O)ccc1F	6281174	QXMUPDBEIQDNDG-QSARLWQPSA-N	247.313	3.819	30	40	BHEB	
Cc1cc(Sc2cccs2)c(C#N)c(C)n1	79112690	JTAOOUXYBHDYLL-UHFFFAOYSA-N	246.360	3.783	30	40	BHEB	
CCCCN(CCCC)CCCCCC#N	1682002	FTLWGWHQBQNKED-UHFFFAOYSA-N	224.392	3.973	30	40	BHEB	
CCn1c(C#N)ccc1CC1CCCCC1	226023616	MLZGLSUFBBYCKY-UHFFFAOYSA-N	216.328	3.502	30	40	BHEB	
N#Cc1ccc2cc(C#N)c3ccccc3c2c1	1593461	WBWPSANNFOGIFF-UHFFFAOYSA-N	228.254	3.736	30	40	BHEB	
CCCCCCCC(=O)Oc1ccccc1	1608748	ZBZSVGXZAPNCSY-UHFFFAOYSA-N	220.312	3.953	30	40	BHEB	
CC(=O)/C=C\c1ccc(-c2ccccc2)cc1	4723057	WOYQFGGEPKZWQM-FPLPWBNLSA-N	222.287	3.956	30	40	BHEB	
C[C@H]1CCCC/C1=N\Nc1nc2ccccc2[nH]1	12580133	BPOAICCYARPGCI-SMBGSVLFSA-N	242.326	3.541	30	40	BHEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)cc1Cl	32101915	SVBGQWYEQAYDEO-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
CCCCCCCC(=O)OC1CCCC1	1608732	SERIMSBTBAZKDH-UHFFFAOYSA-N	212.333	3.833	30	40	BHEB	
CCCCCCOc1ccccc1C#N	11961296	BEIVVUUHIAJYFR-UHFFFAOYSA-N	203.285	3.517	30	40	BHEB	
N#Cc1ccccc1OCc1ccc(Cl)s1	19805113	KHGFUNDMYQBQFG-UHFFFAOYSA-N	249.722	3.852	30	40	BHEB	
C=CCCC(=O)c1ccc2ccccc2c1	70593552	WIAUUUGTXIPCSX-UHFFFAOYSA-N	210.276	3.989	30	40	BHEB	
CCCCC[C@H](O)C#Cc1ccccc1CC	95632119	WTIMKWLIFIOSLO-INIZCTEOSA-N	230.351	3.542	30	40	BHEB	
C=C(C)[C@@H]1CC[C@@H](C)N[C@H]1c1ccccc1	4028826	CKCFIDBXBOJKMO-SNPRPXQTSA-N	215.340	3.692	30	40	BHEB	biogenic
C=C(C)[C@@H]1CC[C@@H](C)N[C@@H]1c1ccccc1	12660130	CKCFIDBXBOJKMO-VHDGCEQUSA-N	215.340	3.692	30	40	BHEB	biogenic
CC[C@H](C)C[C@](C)(O)C#Cc1cc(F)ccc1C	95632385	GFBVZWRTHANYMO-BLLLJJGKSA-N	248.341	3.673	30	40	BHEB	
C[C@@](C#N)(Cc1ccccc1)Nc1ccccc1	344114	KEWRIYODCHNMBC-INIZCTEOSA-N	236.318	3.623	30	40	BHEB	
CC(C)[C@@H]1C[C@@](CC#N)(c2ccccc2)CCO1	548965	JKIHFQQSJHYZMT-HOTGVXAUSA-N	243.350	3.673	30	40	BHEB	
N#CCCCCOc1cc(F)ccc1Cl	95733993	QVVLMRWQERYLFH-UHFFFAOYSA-N	227.666	3.552	30	40	BHEB	
C[C@@]1(Sc2ccccc2)CC=CC/C1=N/O	100945435	NVYUZIAEIDYGCQ-NXXVSJRMSA-N	233.336	3.718	30	40	BHEB	
C[C@H]1CCC/C(=N\Nc2ccccc2[N+](=O)[O-])C1	12403867	AQJIZTJNXAGSQN-AYDSOBSRSA-N	247.298	3.573	30	40	BHEB	
C=C(Br)Cc1ccccc1OCC	43208768	WLEXZSNWFNYNRO-UHFFFAOYSA-N	241.128	3.536	30	40	BHEB	
O=C(C=C1SCS1)/C=C/c1ccccc1	51329880	SOXDZRSELQWJBE-VOTSOKGWSA-N	234.345	3.548	30	40	BHEB	
C=CC[C@H](CCCC)NC(=O)OC(C)(C)C	72481984	OIMBYSQNFPWJKH-LLVKDONJSA-N	227.348	3.646	30	40	BHEB	
CC(C)(C#N)CCN1CCC[C@H]1c1cccs1	71922472	NIJGJALLISSJCP-LBPRGKRZSA-N	248.395	3.825	30	40	BHEB	
CCCCc1ccc(C#N)n1[C@@H](C)CC	226026665	BQHGPFDMPOWNIN-NSHDSACASA-N	204.317	3.673	30	40	BHEB	
CC(=O)CC[C@@H]1[C@@H]([C@H](C)CCC=O)CC1(C)C	4705630	GWTFZOBVKDSJSG-MRVWCRGKSA-N	238.371	3.633	30	40	BHEB	
C#Cc1cccc(N[C@@H]2CCCC[C@@H]2C)c1	19876828	KFQGCLGPUOOOBH-SWLSCSKDSA-N	213.324	3.659	30	40	BHEB	
N#Cc1ccc(NC2CCCC2)cc1Cl	37393359	QXBRWIFNKSMIGK-UHFFFAOYSA-N	220.703	3.566	30	40	BHEB	
N#Cc1ccc(Nc2cccc(Cl)c2)c(N)c1	35674564	IBHAONMQRFMONT-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
CC(C)CC#Cc1ccc(F)c(Cl)c1	95632888	TVANZXKMLYTILW-UHFFFAOYSA-N	210.679	3.877	30	40	BHEB	
C=CC[C@H](O)c1cc(C)c(Cl)c(C)c1	95731614	JIRVVZCPLXPMPC-NSHDSACASA-N	210.704	3.566	30	40	BHEB	
CC#CCCN[C@@H](C)c1ccc2ccccc2c1	97378317	POWDCBOHCKWDCI-AWEZNQCLSA-N	237.346	3.904	30	40	BHEB	
CCCC(=O)C1=C[C@H](C(C)C)CC[C@H]1C	104368113	BYAXKMBZLCFSSV-VXGBXAGGSA-N	208.345	3.984	30	40	BHEB	
CCN1c2ccc(C#N)cc2[C@H](C)CC1(C)C	260716749	FGZDXPVCZPNBPH-LLVKDONJSA-N	228.339	3.670	30	40	BHEB	
N#Cc1cc(-c2ccccc2)c(Cl)nc1Cl	331585	USEKKVXWLMTDNW-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
CCCCCCCOC(=O)C(CC)CC	1570907	ZAQPYAQFZYEMDO-UHFFFAOYSA-N	214.349	3.936	30	40	BHEB	
CCCCc1ccc(C#CCN(CC)CC)cc1	95633286	VTRQBDAKZHYTGG-UHFFFAOYSA-N	243.394	3.723	30	40	BHEB	
[O-][N+](=C/C=C\c1ccccc1)c1ccccc1	104137005	DGGUHHKIBNARMK-PMPMWQPSSA-N	223.275	3.613	30	40	BHEB	
Cc1cc(CC#N)c(C)n1-c1ccc(Cl)cc1	3888849	OZQIRSRQPLVJIO-UHFFFAOYSA-N	244.725	3.814	30	40	BHEB	
CC(C)[C@H](C#Cc1ccccc1)N1CCCCC1	5733312	UNQIXYPRNUUZAD-KRWDZBQOSA-N	241.378	3.549	30	40	BHEB	
O=C(/C=C\c1ccccc1)Cc1ccccc1	17146405	QMDWBHJPUAOGHO-QXMHVHEDSA-N	222.287	3.512	30	40	BHEB	
CCN(CC)CC#Cc1ccc(C(C)C)cc1	95633105	LBBIXKWQDAODTL-UHFFFAOYSA-N	229.367	3.503	30	40	BHEB	
C#Cc1ccc(-c2ccc(Cl)cc2)cc1	98181113	SAIYZSYSSLLGMS-UHFFFAOYSA-N	212.679	3.988	30	40	BHEB	
C[Si](C)(C)C1=CC2(CCCCC2)CC1=O	195753034	CDQPRCLHSZUVMK-UHFFFAOYSA-N	222.404	3.714	30	40	BHEB	
N#CCCNc1ccc(-c2ccccc2)cc1	1668816	DWMXNBHGYSOAKF-UHFFFAOYSA-N	222.291	3.679	30	40	BHEB	
O=C1CCc2ccccc2[C@H]1C=Nc1ccccc1	245239301	HMSHNVIAJRJBGE-MRXNPFEDSA-N	249.313	3.688	30	40	BHEB	
CC(=O)O/N=C1/CCCC[C@@H]1C1=CCCCC1	4828914	NTFVMHUZTOBWAN-FARYLTDUSA-N	235.327	3.596	30	40	BHEB	
CC(=O)/C=C\[C@@H]1C(C)=CC[C@@H](C)C1(C)C	20231845	JZQOJFLIJNRDHK-UADLCFMOSA-N	206.329	3.760	30	40	BHEB	
C[C@@H](/C(=N\O)c1ccccc1)c1ccccc1	104354262	YTKPYWFDRHHTTK-IUDBQGPFSA-N	225.291	3.669	30	40	BHEB	
Cc1cccc(N/C=C2/CCC[C@@H](C)C2=O)c1	409179261	QTGKUWDZZLIXNM-YGYTWAPGSA-N	229.323	3.680	30	40	BHEB	
Cc1cc(N/C=C2\C[C@@H](C)CCC2=O)ccc1F	6281178	XJRYLUMOGDIIDL-LZAIMSLLSA-N	247.313	3.819	30	40	BHEB	
CC(C)(COc1ccc(C#N)cc1)C(F)(F)F	1083810967	FFOYDCQHWBRREG-UHFFFAOYSA-N	243.228	3.526	30	40	BHEB	
N#Cc1cccc(COc2ccc(Cl)cc2)c1	95827	WDMSCGYCONCLNO-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
SCc1ccc(-c2ccccc2)cc1	19803969	PFMNHBLMRAOCSB-UHFFFAOYSA-N	200.306	3.783	30	40	BHEB	
Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1	100252255	XTPAJQOAWUWVLP-GDNBJRDFSA-N	240.262	3.654	30	40	BHEB	
N#CC1(Cc2ccc(Cl)cc2Cl)CC1	258996965	BCTPUXOAOUAUQV-UHFFFAOYSA-N	226.106	3.840	30	40	BHEB	
C#CCCCCCCCCCCC(=O)O	1786904	HWIFJCZFXIICIS-UHFFFAOYSA-N	210.317	3.605	30	40	BHEB	
N#C[C@@H](c1ccccc1Cl)N1CCCCCC1	19795827	VEHRPWTYOWGVEH-AWEZNQCLSA-N	248.757	3.781	30	40	BHEB	
C=C(C)CCC[C@@H](C)CCOC(=O)CC	2041119	HIOFEMJTKIEZFX-GFCCVEGCSA-N	212.333	3.712	30	40	BHEB	endogenous,in-man
CN(C)c1ccc(/N=C/Cc2ccccc2)cc1	6475619	SBZGRHRTHJFBSS-GHRIWEEISA-N	238.334	3.698	30	40	BHEB	
N#Cc1cnc2c(F)cc(Cl)cc2c1Cl	16697823	CCWYVOHHAUBIKY-UHFFFAOYSA-N	241.052	3.552	30	40	BHEB	
C/C=C/C(=O)c1cccc(F)c1C(F)(F)F	309204088	AZLRGEAALTWGQD-DUXPYHPUSA-N	232.176	3.603	30	40	BHEB	
C=C(C)COCCC1=CC[C@@H]2C[C@H]1C2(C)C	4823395	UVKZYQHNQHKXFO-ZIAGYGMSSA-N	220.356	3.962	30	40	BHEB	
N#CCCCCC(=O)c1ccc(Cl)cc1	2392923	BEANGOXQASTCGU-UHFFFAOYSA-N	221.687	3.607	30	40	BHEB	
Cc1ccc(/[N+]([O-])=C/c2ccccc2Cl)cc1	4555249	GQUNLVQAVUMCOB-YBEGLDIGSA-N	245.709	3.909	30	40	BHEB	
O=C1C=C/C(=N/c2ccccc2)c2ccccc21	17749510	QLVZBXFOEUEIOZ-ICFOKQHNSA-N	233.270	3.560	30	40	BHEB	
Cc1ccccc1C(=O)/C=C/c1cccs1	57903848	LPAJKGBFHILANB-CMDGGOBGSA-N	228.316	3.953	30	40	BHEB	
Oc1ccc(/N=C/CCc2ccccc2)cc1	6508333	JZLDGAOTHYDDOJ-FOWTUZBSSA-N	225.291	3.727	30	40	BHEB	
CC(=O)/C=C/CCC/C=N/c1ccccc1	91252376	AKWLUBAPIZANLF-KJCDSFJNSA-N	215.296	3.704	30	40	BHEB	
Cc1ccccc1[C@@](C)(C#N)Nc1ccccc1	1578807	RFWIVGRLCCNQCU-MRXNPFEDSA-N	236.318	3.846	30	40	BHEB	
CCCCCCCc1cc(O)cc(O)c1	1846604	QENPJKGENOZEEJ-UHFFFAOYSA-N	208.301	3.611	30	40	BHEB	biogenic,in-vitro
CC/N=C1/CC(SC)=C1c1ccccc1	5614175	IKQYXPDZQNYKGN-KAMYIIQDSA-N	217.337	3.625	30	40	BHEB	
CCCCCCC[C@@H](C)C(=O)OCC	101105914	HFFUKCKNIXPBOV-LLVKDONJSA-N	200.322	3.546	30	40	BHEB	
CC1(C)C[C@](CC#N)(c2ccc(F)cc2)CCO1	209731	DPDHQPZJMMVGIJ-OAHLLOKOSA-N	247.313	3.566	30	40	BHEB	
Cc1ccc(C#N)c(SCc2ccccc2)n1	408241	CKBNNFANXLGUHT-UHFFFAOYSA-N	240.331	3.554	30	40	BHEB	
CC(C)(C)C(=O)/C=C/c1ccc2ccccc2n1	13208914	IGXHNWZSAZZNCT-ZHACJKMWSA-N	239.318	3.863	30	40	BHEB	
CCOc1cccc(/N=C/c2ccccc2O)c1	104121163	PBYIZEBVMDQNOI-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
CC/C(=N\O)[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C	103212567	SXFVEWCGZCOGMN-AZWPHPFVSA-N	209.333	3.689	30	40	BHEB	
CC(C)=CC(=O)c1ccccc1OC(C)C	232690574	GPVPPKKWIJBAKA-UHFFFAOYSA-N	218.296	3.623	30	40	BHEB	
CCCCCCCC(=O)NCCCCC	1733541	DRJSKEIJWJWZQO-UHFFFAOYSA-N	213.365	3.653	30	40	BHEB	
C=C[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21	2090412	MNWLUKWOQKIWCI-APIJFGDWSA-N	218.340	3.857	30	40	BHEB	biogenic
CCCC[C@H](O)C#Cc1cccc(Cl)c1C	95631608	POFNZFJVKWZGCM-ZDUSSCGKSA-N	236.742	3.551	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)c2ccco2)cc1C	409182079	IJQWUPKEBHANHR-BQYQJAHWSA-N	241.290	3.705	30	40	BHEB	
CCCC[C@@H](CC)C(=O)c1ccc(C#N)cc1	575361844	NAHLAOOEDFYMHP-CYBMUJFWSA-N	229.323	3.957	30	40	BHEB	
C=CCNCCCCOc1ccccc1C(C)C	4568370	CQEQRXPVMHZRED-UHFFFAOYSA-N	247.382	3.745	30	40	BHEB	
Cc1cccnc1/N=C/c1ccc(Cl)cc1	16741481	FGKXLIDPLJXSBK-CXUHLZMHSA-N	230.698	3.794	30	40	BHEB	
Cc1ccc(C(=O)/C=C\c2ccccc2)s1	17302074	AOUMOFQEBZGSPD-HJWRWDBZSA-N	228.316	3.953	30	40	BHEB	
C[C@@H](/N=C/c1ccccc1O)c1ccccc1	17353588	KXFHUWSZKOXLFW-PILJQMSFSA-N	225.291	3.572	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(C)cc1C	95633500	XTCTWFHECLYFIO-CXAGYDPISA-N	244.378	3.842	30	40	BHEB	
CCc1cc(/C=N/C2CCCCC2)c(O)s1	100287538	YXMAXVKXWVMHSZ-NTEUORMPSA-N	237.368	3.768	30	40	BHEB	
C/C=C/C(=O)c1cc(C)c(Cl)c(C)c1	306486436	OPECLVFLGVZAKO-SNAWJCMRSA-N	208.688	3.716	30	40	BHEB	
C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1	12377847	YXAMHJJLAKTZDQ-MHWRWJLKSA-N	238.290	3.530	30	40	BHEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	33950767	BOPIMTNSYWYZOC-GZBFAFLISA-N	222.372	3.920	30	40	BHEB	biogenic
Cc1ccc(C)c(N/C=C2/CCC[C@@H](C)C2=O)c1	409178089	KNMLOPIJFYKEOJ-JFBXQDQPSA-N	243.350	3.988	30	40	BHEB	
N#CC1(c2ccccc2)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1	1621329	KVEMZPFNGPOOJT-JIUPGLBESA-N	235.330	3.680	30	40	BHEB	
Cc1cc(C(C)C)n2c(nc3ccccc32)c1C#N	12660860	QIURXNZSHHXMSX-UHFFFAOYSA-N	249.317	3.791	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(F)c(C)c1	95632341	TXLYWBXCJIKGDY-LRDDRELGSA-N	248.341	3.673	30	40	BHEB	
CCCCc1ccc(C#C[C@@](C)(O)CC)cc1	95633262	HBEOHIJCIBDFTM-INIZCTEOSA-N	230.351	3.542	30	40	BHEB	
ON=C(C1=CCCCC1)C1=CCCCC1	5053109	BZARNHIXIKPMMN-UHFFFAOYSA-N	205.301	3.817	30	40	BHEB	
Cc1cc(F)ccc1C#Cc1ccccc1	95632297	GCITZWXKDCOTFI-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
N#CC1(/N=N/C2CCCCC2)CCCCC1	113891365	QDMXPLTZHFONFF-FOCLMDBBSA-N	219.332	3.998	30	40	BHEB	
Cc1cccc(C)c1-n1c(C)cc(/C=N/O)c1C	409005947	GPJOVEWGJKXCCZ-CXUHLZMHSA-N	242.322	3.519	30	40	BHEB	
CCCC[C@@H](CC)C(=O)c1cccc(C#N)c1	575362041	WYSNVBKGAKHHTK-CYBMUJFWSA-N	229.323	3.957	30	40	BHEB	
Oc1ccccc1/C=N\c1ccc(F)c(Cl)c1	1090680	YQJKZORFKYYLMC-PXNMLYILSA-N	249.672	3.935	30	40	BHEB	
CC(C)(C)/N=C(\c1ccccc1)N1CCCCC1	1572235	CXSVTPRAQZHTBT-BMRADRMJSA-N	244.382	3.718	30	40	BHEB	
CCCCOc1ccc(/N=C/c2ccc[nH]2)cc1	102682931	YBETVXPHSLSWEM-SFQUDFHCSA-N	242.322	3.944	30	40	BHEB	
CCCCCCCC[C@H](O)CC[C@H](O)CC	3033147	KHDRLULMLCLESZ-KGLIPLIRSA-N	230.392	3.649	30	40	BHEB	
O=C1CCCC/C1=C\C=C/c1ccccc1	16974417	XFFXAUBIJLXWQS-BLMPOAMMSA-N	212.292	3.769	30	40	BHEB	
C[C@H](Sc1ncccc1C#N)c1ccccc1	30822750	BXVFSNACRIHXTE-NSHDSACASA-N	240.331	3.807	30	40	BHEB	
FC(F)(F)/C(Cl)=N/c1ccccc1	100020616	UKKALSJSKAHGTL-QPEQYQDCSA-N	207.582	3.518	30	40	BHEB	in-vitro
CCCCc1nc(Cl)c(C#N)c2c1CCCC2	4785899	IAXPBPSBSCNEEI-UHFFFAOYSA-N	248.757	3.828	30	40	BHEB	
C[C@@H]1CCCC/C1=N\Nc1nc2ccccc2[nH]1	12580126	BPOAICCYARPGCI-SIPGVVJPSA-N	242.326	3.541	30	40	BHEB	
C=C(Br)CCc1cccc(F)c1	71795130	FOHKDCDOASEWLM-UHFFFAOYSA-N	229.092	3.667	30	40	BHEB	
C=CCC(=O)OCc1ccc(Cl)cc1Cl	8186138	COZMEWSENNQVBA-UHFFFAOYSA-N	245.105	3.613	30	40	BHEB	
N#Cc1ccc(CSCc2ccccc2)cc1	19847554	ZQOWMSJZVPJBCE-UHFFFAOYSA-N	239.343	3.992	30	40	BHEB	
c1ccc([C@]23C[C@@H]4CCCC[C@@H]4C[C@@H]2O3)cc1	104195053	PJKVIXWOHPVATL-BFJAYTPKSA-N	228.335	3.881	30	40	BHEB	
O=C(/C=C\c1ccc(F)cc1)c1ccccc1	4901212	NYSCQZARWVHQBE-FLIBITNWSA-N	226.250	3.722	30	40	BHEB	
CC(=C/c1ccc(Cl)cc1)/C(C)=N/O	8552978	MHTJEUOFLVQMCL-XTYDYKDCSA-N	209.676	3.593	30	40	BHEB	in-vitro
CC(/C=N/N=C\c1ccco1)=C\c1ccccc1	8637365	ZIDYHMWVTDAEMM-XEVZJQJDSA-N	238.290	3.788	30	40	BHEB	
C=C(C)Cc1ccc2cc(OC)ccc2c1	43502493	AZJBTORDHDKVRF-UHFFFAOYSA-N	212.292	3.967	30	40	BHEB	
C=CCC[C@H](N)c1ccc(C(F)(F)F)cc1	82164301	XYSWQGYOFVGCHQ-NSHDSACASA-N	229.245	3.671	30	40	BHEB	in-vitro
C=CCn1c(C)csc1=Nc1ccc(C)cc1	334157700	NYOBKFJKAKPGJL-UHFFFAOYSA-N	244.363	3.585	30	40	BHEB	
Oc1ccc2ccccc2c1/N=C/c1ccccn1	78782	MHHHQJDLVWRZAU-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
CCCCCCCC1(C)O[C@@H](C)[C@@H](C)O1	1689265	XWWFAOPTJQYYID-FUNVUKJBSA-N	214.349	3.887	30	40	BHEB	
Cc1cc(C#N)c(C)n1-c1ccc(Cl)cc1	4054476	NNKOFLYZYREQET-UHFFFAOYSA-N	230.698	3.619	30	40	BHEB	
CC(C)N(CC[C@H](C#N)c1ccccc1)C(C)C	39254051	ZAETYTPFTJNPQR-MRXNPFEDSA-N	244.382	3.803	30	40	BHEB	
C=C(C)Cc1sccc1Br	43209542	IFQJGQIJOAXEJZ-UHFFFAOYSA-N	217.131	3.629	30	40	BHEB	
C(=N/c1ccccc1)\c1ccc(N2CCCC2)o1	59138134	CDAJLZILLWJDSA-FOWTUZBSSA-N	240.306	3.630	30	40	BHEB	
N#Cc1c(Cl)ccc(C(F)(F)F)c1Cl	71867297	CDDJFCKGLFFRDK-UHFFFAOYSA-N	240.011	3.884	30	40	BHEB	
C1=CC[C@@H](/C=N/Nc2nc3ccccc3o2)CC1	4966009	CYUWCUIHVDRXMI-HGLKBHAMSA-N	241.294	3.582	30	40	BHEB	
N#CCCOc1cc(C(F)(F)F)ccc1Cl	95733714	FKXMXCGCHRLNGS-UHFFFAOYSA-N	249.619	3.651	30	40	BHEB	
CCCn1c(C#N)ccc1Cc1ccc(C)cc1	226029332	RNJBBWSZHZXHLX-UHFFFAOYSA-N	238.334	3.669	30	40	BHEB	
N#C[C@H]1CC(c2ccccc2)=N[C@@H]1c1ccccc1	5046020	WJQQITMUIRDYKK-NVXWUHKLSA-N	246.313	3.760	30	40	BHEB	
C=C(C)C(=O)C[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	95705319	HHHKSPVBHWRWNA-JMSVASOKSA-N	220.356	3.984	30	40	BHEB	
C#CCOc1cccc(/C=N\c2ccc(C)cc2)c1	409212000	LFEONKRDKSQEKI-AQTBWJFISA-N	249.313	3.758	30	40	BHEB	
CCCCN(CCCC)/C(Cl)=N/CCC	17109398	DHAABGMWPISRCD-WYMLVPIESA-N	232.799	3.893	30	40	BHEB	
C=CCCC(=O)Nc1ccc(Cl)c(Cl)c1	59063729	ZHIWCVNEEAGTGF-UHFFFAOYSA-N	244.121	3.898	30	40	BHEB	
CCCCCCC[C@@]1(C)OCC[C@H](C)O1	100296939	IZDNIVMSNOUNDM-STQMWFEESA-N	214.349	3.889	30	40	BHEB	
Cc1ccccc1/C=N/c1cccc([N+](=O)[O-])c1	298223	WTKHVMFKGIRZGZ-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
Cc1cccc([C@H]2CC(=O)C=C(Cl)C2)c1	22126751	DTYNUILDCLSEKE-LLVKDONJSA-N	220.699	3.564	30	40	BHEB	
O=C(/C=C/c1ccco1)c1cccc(Cl)c1	71976991	GMCSYKYOVWPLCS-VOTSOKGWSA-N	232.666	3.829	30	40	BHEB	
C/C=C/C(=O)c1ccc(Cl)c(CC)c1	306819129	GTWSRTOIIJUWRW-HWKANZROSA-N	208.688	3.661	30	40	BHEB	
C=CCNC(=S)Nc1c(C)cccc1C(C)C	13812480	WTSZJUJUWTTWCJ-UHFFFAOYSA-N	248.395	3.591	30	40	BHEB	
Cc1cccc(C)c1/N=C/c1ccccc1O	103011084	GZIINMPSUAXFFL-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
Oc1ccccc1/C=N/c1cccc2ncccc12	103751312	YRCAVMOAWHDVBI-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
C=CCCC(=O)c1cc(Cl)ccc1C	150251409	FWZICOYRPGHFMY-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
Cc1ccc(C#C[Si](C)(C)C)cc1Cl	238541496	AQOBJNNVZBFWHB-UHFFFAOYSA-N	222.791	3.877	30	40	BHEB	
CCOc1ccc(/N=C\c2cccc(O)c2)cc1	409209340	DQBRTGCLHQCMFK-WJDWOHSUSA-N	241.290	3.542	30	40	BHEB	
N#CCCc1cccc(OCc2ccccc2)c1	38868697	LXZQPQJROUIRJF-UHFFFAOYSA-N	237.302	3.722	30	40	BHEB	in-vitro
C=CCCC(=O)c1cc(F)cc(C(F)(F)F)c1	575361004	MNHVDOOQWBZMGJ-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
c1nncn1N=C1CCCCCCCCCCC1	296508	FAUYEEHEQFDREO-UHFFFAOYSA-N	248.374	3.787	30	40	BHEB	
COc1ccc([C@H]2C[C@@H]2c2ccc(C#N)cc2)cc1	1556143	NQWWSLSIMKKVCN-IAGOWNOFSA-N	249.313	3.838	30	40	BHEB	
Cc1ccc(/C=C/C(=O)c2ccccc2C)o1	71977137	NNPQPOZYHVLFCI-MDZDMXLPSA-N	226.275	3.793	30	40	BHEB	
O/N=C1/[C@@H]2CC=C(c3ccccc3)[C@@H]1CCC2	102860484	DJWAKEWVSIKTCV-DOJSCEOXSA-N	227.307	3.720	30	40	BHEB	
CCCCCC[C@H](/C=N\O)[C@](C)(O)CCC	104284160	FWDMPPJLAFGVPE-RTMZJCHWSA-N	229.364	3.584	30	40	BHEB	
CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1	186197	OYIPHOCMOHVNTH-UHFFFAOYSA-N	243.350	3.934	30	40	BHEB	
C=C(C)COP(OCC(=C)C)OCC(=C)C	1676908	AENSMBQZVVPIQU-UHFFFAOYSA-N	244.271	3.991	30	40	BHEB	
CC(C)(C)C(=O)/C=C\c1ccc(Cl)cc1	17023731	LXJZYHPGRKBVGF-TWGQIWQCSA-N	222.715	3.968	30	40	BHEB	
CC(C)c1ccc(/C=N\Nc2nccs2)cc1	31854338	YEAGCGSNTXQEAU-DHDCSXOGSA-N	245.351	3.713	30	40	BHEB	
Cc1ccccc1/C=C/C(=O)c1cccs1	32015603	ZWKMEXGFMGUNFP-CMDGGOBGSA-N	228.316	3.953	30	40	BHEB	
C=CC[C@@H](CC(C)C)NC(=O)OC(C)(C)C	72481982	LOEICRCCYRJRBL-NSHDSACASA-N	227.348	3.502	30	40	BHEB	
COc1ccc(Cl)cc1C#Cc1ccccc1	95631521	GMKSDUWHWSAQFP-UHFFFAOYSA-N	242.705	3.748	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1ccc(C)cc1C	95633516	YQNQRFBCAGIJHY-MRXNPFEDSA-N	230.351	3.596	30	40	BHEB	
N#CC(F)(F)c1ccc(Cl)cc1Cl	131729753	QAOCWFCBHVHWQB-UHFFFAOYSA-N	222.021	3.609	30	40	BHEB	
CCn1c(C)cc(/C=N\c2ccccc2O)c1C	409093944	BWPSIJGRPXMJTP-YBEGLDIGSA-N	242.322	3.581	30	40	BHEB	
Cc1ccsc1/C=C/C(=O)c1ccccc1	5423067	JZSFIKGCRGAKOK-BQYQJAHWSA-N	228.316	3.953	30	40	BHEB	
Cc1cccc(CCC(=O)c2cccc(C#N)c2)c1	2516418	RVRHWAFNFUTJMY-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
C=CCNc1nc(C)c(-c2ccccc2)s1	3199999	MTLUSAJGXJMZRN-UHFFFAOYSA-N	230.336	3.716	30	40	BHEB	
CCCCCCCC/C=C/[C@@H]1CCC(=O)O1	43068428	QTGIYXFCSKXKMO-WTNCMQEWSA-N	224.344	3.999	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1c(F)cccc1F	78281117	YFJULYKHJWYVLA-MDZDMXLPSA-N	244.240	3.861	30	40	BHEB	
CCN(/C=C1/CCCCC1=O)[C@H]1C[C@H]2CC[C@H]1C2	107475579	DIMROUJHNWZMMR-GCMBFPHNSA-N	247.382	3.524	30	40	BHEB	
O/N=C1\CCCCCC[C@H]1Nc1ccccc1	5338434	AINMSTUTDYIRIB-ZPTIMJQQSA-N	232.327	3.652	30	40	BHEB	
N#Cc1cccnc1Oc1ccc(Cl)c(F)c1	75881658	HBFWTGPTJOSJAA-UHFFFAOYSA-N	248.644	3.538	30	40	BHEB	
Cc1ccc(F)cc1C#Cc1ccccc1	95632390	FCDIFOIUDTUZGY-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1ccc(C)c(C)c1	95633607	PWUTVIZBUYRHDS-MRXNPFEDSA-N	230.351	3.596	30	40	BHEB	
C=C1CC[C@]2(C)[C@@H](O)[C@@H]1[C@]1(C)CCC[C@@]21C	104291005	JKHYQMRSAYOHOA-GZBLMMOJSA-N	220.356	3.530	30	40	BHEB	
CCOc1ccccc1/C=N/c1ccc(O)cc1	47880	BQCJWTSQYFNJQD-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
Cc1c(F)cccc1/N=C/c1ccccc1O	44835764	BIXAPIVTMCSIRQ-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
CCCC[C@@](C)(C#N)Nc1ccccc1	54965078	RZQIUPCSECDJPC-ZDUSSCGKSA-N	202.301	3.571	30	40	BHEB	
CCCCOc1ccc([C@](C)(C#N)CC#N)cc1	2275857	OWAPFOJVLSKWKK-HNNXBMFYSA-N	242.322	3.560	30	40	BHEB	
Cc1cc(C#Cc2ccccc2)ccc1F	95632344	PVSDQELSMWJFQU-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
CC/C(=N/O)[C@@H]1C[C@H](C(C)C)CC=C1C	4834765	GWZZSXIPTKSSME-RHVHMXCLSA-N	209.333	3.855	30	40	BHEB	
[O-][N+](=Cc1ccc(Cl)cc1)c1ccccc1	104061690	JYXDRMQUJFWNKR-UHFFFAOYSA-N	231.682	3.601	30	40	BHEB	
CCCCOc1c(C)cc(Cl)cc1C#N	225286769	YRQXSCJIWDQPCQ-UHFFFAOYSA-N	223.703	3.699	30	40	BHEB	
F/C(=C/C(F)(F)C(F)(F)F)C(F)(F)F	100044486	DAFSRGHZDWBZKC-OWOJBTEDSA-N	232.045	3.600	30	40	BHEB	
O=C1CCc2ccccc2[C@H]1/C=N/c1ccccc1	100361078	HMSHNVIAJRJBGE-YAJBTMAUSA-N	249.313	3.688	30	40	BHEB	
O=C(/C=C/c1ccccc1F)c1ccc(F)cc1	4317050	IWCCSQWIFBNAHF-JXMROGBWSA-N	244.240	3.861	30	40	BHEB	
Cl/C(=N/Nc1ccccc1)c1ccccc1	15444196	IUSCIWAUZVKPPY-DTQAZKPQSA-N	230.698	3.699	30	40	BHEB	
N#Cc1cc(N)ccc1NC1CCCCCCC1	41020330	VAMXCLJTWKOBKG-UHFFFAOYSA-N	243.354	3.665	30	40	BHEB	
CCCCN(CCCC)/C(Cl)=N\CCC	104204435	DHAABGMWPISRCD-OWBHPGMISA-N	232.799	3.893	30	40	BHEB	
CN/N=C/c1cc2ccccc2c2ccccc12	1680340	XXEXKQWFYYUVAS-WOJGMQOQSA-N	234.302	3.546	30	40	BHEB	
C=CCSc1nnc(Nc2ccccc2)s1	6560074	KNDSAOLWEDHLHK-UHFFFAOYSA-N	249.364	3.560	30	40	BHEB	
C=C(C)CCc1c(F)c(F)c(F)c(F)c1F	95902305	RSKYWQZFUXSFHD-UHFFFAOYSA-N	236.183	3.891	30	40	BHEB	
CC1(C)[C@@H]2C[C@H]3C(=CCC[C@H]3C#N)[C@@H]1C2	104134143	ZPHCMIMALZTMCP-YGNMPJRFSA-N	201.313	3.529	30	40	BHEB	
CCc1ccc(-n2c(C)cc(C#N)c2C)cc1	20865138	JQWQAYOTYBRBPT-UHFFFAOYSA-N	224.307	3.528	30	40	BHEB	
Oc1ccc(Cl)cc1/C=N\c1ccccc1O	104212038	OXAVAFVYFWICKS-NVNXTCNLSA-N	247.681	3.502	30	40	BHEB	
CC[C@@H](C(=O)c1cccc(C#N)c1)c1ccccc1	575362068	YXVMJVHDFZILSA-MRXNPFEDSA-N	249.313	3.935	30	40	BHEB	
Cc1cc(NN=C2CCCC2)nc2ccccc12	20823487	PXSXRLYRKGSGMA-UHFFFAOYSA-N	239.322	3.885	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(F)cc1C	95632294	MMCIAHKNVIIBMB-LRDDRELGSA-N	248.341	3.673	30	40	BHEB	
CCCCCCCCCC[C@@H]1COC[C@@H](C)N1	100217669	CUFOZPDPAQJDTM-HUUCEWRRSA-N	241.419	3.894	30	40	BHEB	
C=CCOc1cc(C)c(Br)c(C)c1	96543416	UOKBRPSCRYICHJ-UHFFFAOYSA-N	241.128	3.631	30	40	BHEB	
CCN1c2cc(F)c(C#N)cc2C(C)=CC1(C)C	223792568	LHKMBSZIHMXNGO-UHFFFAOYSA-N	244.313	3.719	30	40	BHEB	
N#C[C@@H]1c2ccccc2CSc2ccccc21	347379	YQCZBDVYQPTZFJ-CQSZACIVSA-N	237.327	3.948	30	40	BHEB	
O/N=C\c1ccccc1Oc1cccc(Cl)c1	5771458	CQTYNUSPJAQAPN-DHDCSXOGSA-N	247.681	3.940	30	40	BHEB	
N#Cc1ccc(/C=C\c2ccc(C#N)cc2)cc1	16893531	RNIZPDIBRXCMRD-UPHRSURJSA-N	230.270	3.600	30	40	BHEB	
N#CC1(c2ccccc2)CCC(F)(F)CC1	91301860	QKOGRKVFGLOODF-UHFFFAOYSA-N	221.250	3.657	30	40	BHEB	
C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	15207421	IVZATFCVCDHOLU-SNPRPXQTSA-N	218.340	3.904	30	40	BHEB	endogenous,in-man
Cc1cc(C#N)c(C)n1-c1ccc(F)cc1Cl	223707342	FZJIERVSZKYVKY-UHFFFAOYSA-N	248.688	3.758	30	40	BHEB	
CC(C)=CC(=O)c1ccccc1OC(F)(F)F	232563070	PUUMFBFPRZBBBD-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
Oc1ccc(Cl)cc1C=Nc1ccccc1	254499321	USHSXCMBQPJHEF-UHFFFAOYSA-N	231.682	3.796	30	40	BHEB	
CCc1ccccc1N/C=C1/CCC[C@H](C)C1=O	409176735	WFSBFOOCYJTWAQ-PBBNAPBQSA-N	243.350	3.934	30	40	BHEB	
N#CCCCCOc1cccc(C(F)(F)F)c1	42214153	VZHJMDCXXBFQCO-UHFFFAOYSA-N	243.228	3.778	30	40	BHEB	
CC(=O)/C=C\C1=C(C)CC[C@H](C)C1(C)C	31350087	BGKCUGPVLVNPSG-IQQGHNRFSA-N	206.329	3.904	30	40	BHEB	
CCN1C=CC=C/C1=C/C=N/c1ccccc1	102596588	AZHZSFDQHQKYTG-UKVBVZPVSA-N	224.307	3.678	30	40	BHEB	
Cc1noc(/N=C\c2cccc(Cl)c2)c1C	104135390	MVOXLYCCFTWLIS-AUWJEWJLSA-N	234.686	3.695	30	40	BHEB	
C=CCCCCCCCCCC(=O)OC	2568183	ZIPHBQHTAWKZCG-UHFFFAOYSA-N	212.333	3.856	30	40	BHEB	
C/C(=N\O)C(C)(C)SCc1ccccc1	5725414	VGYXWQRFZZKUJV-JLHYYAGUSA-N	223.341	3.549	30	40	BHEB	
C=CCNc1ccccc1S[C@@H](C)CC#N	89105158	HRMKCNPOGNKITC-NSHDSACASA-N	232.352	3.679	30	40	BHEB	
C#C[C@@H]1C[C@@H](c2ccccc2)N(c2ccccc2)O1	3157160	UZCYRRIWVSZKOX-SJORKVTESA-N	249.313	3.571	30	40	BHEB	
C=C/C=C/C(F)(F)C(F)(F)C(F)(F)F	2530853	WGRVVKSLZCGFFX-ONEGZZNKSA-N	222.103	3.562	30	40	BHEB	
N#CCCn1c(-c2ccccn2)cc2ccccc21	13194625	JOCJAPGDBBNLFR-UHFFFAOYSA-N	247.301	3.617	30	40	BHEB	
C#C[C@H](N)c1c2ccccc2cc2ccccc12	85399483	OXMBCZXDROOKJZ-INIZCTEOSA-N	231.298	3.626	30	40	BHEB	
CCc1ccc(C#Cc2ccccc2)cc1	95632159	IIHCBXLKRQANHA-UHFFFAOYSA-N	206.288	3.649	30	40	BHEB	
Cc1ccc(CN/C=C2\CCCCCC2=O)cc1	109269832	DBVIDPBANCDEHK-NTCAYCPXSA-N	243.350	3.502	30	40	BHEB	
C(#Cc1ccccc1)SCc1ccccc1	15779387	AUKSUCZFFLPXHQ-UHFFFAOYSA-N	224.328	3.929	30	40	BHEB	
N#Cc1cnc2c(F)ccc(Cl)c2c1Cl	19470560	LWUJRYZJTPFKRN-UHFFFAOYSA-N	241.052	3.552	30	40	BHEB	in-vitro
CC(C)(C#N)Cc1cccc(Br)c1	38237265	CXDWYUIJXIRXKO-UHFFFAOYSA-N	238.128	3.541	30	40	BHEB	
CCCCCCCC(=O)Nc1ccc(N)cc1	59082172	HNAZVQNBRXUPOJ-UHFFFAOYSA-N	234.343	3.568	30	40	BHEB	in-vitro
SCc1ccc(OCc2ccccc2)cc1	73633197	WAOOMUKAEPOEES-UHFFFAOYSA-N	230.332	3.695	30	40	BHEB	
Cc1ccc(C#Cc2ccccc2)cc1F	95633690	GHBGUPPTXUYWJR-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
N#CCCCOc1cc(Cl)ccc1Cl	19470435	APXUNSPBSRKENO-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
C#Cc1cccc(NCc2ccc(Cl)s2)c1	20034556	QLBNHAWUOBDPHD-UHFFFAOYSA-N	247.750	3.995	30	40	BHEB	
Clc1cccc(CON=C2CCCC2)c1	22115825	CYMYPKZCDOPKFM-UHFFFAOYSA-N	223.703	3.787	30	40	BHEB	
CCCCCCCCOc1ccc(Cl)nn1	2570563	FCOZNBOOOLVSOJ-UHFFFAOYSA-N	242.750	3.869	30	40	BHEB	
N#CCCCCN1CCC[C@]2(CC=CCC2)C1	71907881	HQIDNCZZAKDBRL-OAHLLOKOSA-N	232.371	3.503	30	40	BHEB	
CCCCCC#C[C@H]1OC12CCCCC2	2041408	BEOAOPNHJBZPBB-CYBMUJFWSA-N	206.329	3.672	30	40	BHEB	
C=C(Br)Cc1ccc(F)cc1Cl	71795218	GCYGDYOMSAUGME-UHFFFAOYSA-N	249.510	3.930	30	40	BHEB	
C=C(Br)CCc1ccccc1OC	85650694	UESMTWIQCSBWCS-UHFFFAOYSA-N	241.128	3.536	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)C(C)(C)C)c(C)c1	409108009	UGIUVVBNEFBPDR-CMDGGOBGSA-N	231.339	3.844	30	40	BHEB	
Cc1ccc2cc(CC#N)c(Cl)nc2c1C	11985331	HMDGSYZAKWRIFL-UHFFFAOYSA-N	230.698	3.571	30	40	BHEB	
CC(C)[C@]12CC[C@@]3(C)C[C@H]1[C@@]1(C)O[C@@H]1C[C@@H]32	104197395	FDYVYRJJVYBBOA-UJOWSUJOSA-N	220.356	3.626	30	40	BHEB	
Cc1ccc(O)c(N/C=C2\CCCCCC2=O)c1	6044263	NPEQERRPQFWEBG-ZRDIBKRKSA-N	245.322	3.530	30	40	BHEB	
Cc1ccc([C@H]2CC(=O)C=C(Cl)C2)cc1	22126746	LUUAEZXPHOCLDZ-LLVKDONJSA-N	220.699	3.564	30	40	BHEB	
C=C1[C@H]2[C@H](CC(C)C)OC[C@@H]1C[C@H]1[C@@H]2C1(C)C	217367561	RDIORAKXEXLFKD-YTFOTSKYSA-N	234.383	3.896	30	40	BHEB	
C=C(C)Cc1ccc(Br)c(C)c1	1848444262	MCICWRWCGWQBNZ-UHFFFAOYSA-N	225.129	3.876	30	40	BHEB	
C/C(=C\c1ccccc1)C(=O)c1ccccc1	5203159	DKKXNYQFLLVEHQ-OUKQBFOZSA-N	222.287	3.973	30	40	BHEB	
C=C(C)[C@@H]1CCC(C)(C)C2=CC(=O)CC[C@]21C#N	5725959	DZPJETQITYUNNF-XJKSGUPXSA-N	243.350	3.798	30	40	BHEB	
C[C@@H](Oc1ccc(C#N)cc1)c1ccccc1	19867850	KWWVFGUQPKBXFW-GFCCVEGCSA-N	223.275	3.698	30	40	BHEB	
S[C@H](Cc1ccccc1)c1ccccc1	20476614	ZXAGGLKLYORUTL-CQSZACIVSA-N	214.333	3.900	30	40	BHEB	
C=C(C)Cc1c(OC)ccc2ccccc12	43502491	NLCHCCGQHXNQOG-UHFFFAOYSA-N	212.292	3.967	30	40	BHEB	
N#CCc1ccc(C(F)(F)F)c(Cl)c1F	96029420	VVZMMFREJMQMLX-UHFFFAOYSA-N	237.583	3.564	30	40	BHEB	
CCCN(CC#Cc1cc(C)ccc1C)CCC	95633580	BYYCVTGIBKTSRB-UHFFFAOYSA-N	243.394	3.777	30	40	BHEB	
CCCCCCCC(=O)c1ccc(O)cc1O	100925781	KQTGSBXSUHUCKY-UHFFFAOYSA-N	236.311	3.641	30	40	BHEB	
CC(C)(C)CCB1OC(C)(C)C(C)(C)O1	196470483	JAHKBUBFJVAEDA-UHFFFAOYSA-N	212.142	3.515	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@@H](C)C2=O)c(C)c1	409181901	GKYHMBBOVOBZNH-XTCQQWIJSA-N	243.350	3.988	30	40	BHEB	
C=C(Br)CCc1ccc(F)c(C)c1	952958819	HLOYQJMJRNZRDX-UHFFFAOYSA-N	243.119	3.975	30	40	BHEB	
C=C(CCC#N)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O	4277158	RVBKTOCMDDHDAM-UONOGXRCSA-N	233.355	3.878	30	40	BHEB	
N#Cc1ccc(/C=C/c2nc3ccccc3o2)cc1	7735202	QMHUDPLFTRMNJL-MDZDMXLPSA-N	246.269	3.870	30	40	BHEB	
C=C(CC)C1CCN(C(=O)OC(C)(C)C)CC1	72208109	XBNXYLJCVFPTBD-UHFFFAOYSA-N	239.359	3.600	30	40	BHEB	
Cc1cc(F)cc(C#CC(C)(C)Cl)c1	95632265	CCHZRIMVIREAKX-UHFFFAOYSA-N	210.679	3.503	30	40	BHEB	
Cc1ccsc1/C=N\c1ccc(Cl)cn1	101206757	SCZQIMGVVBLAKV-AUWJEWJLSA-N	236.727	3.856	30	40	BHEB	
C=CCCCc1cc(F)c(F)c(F)c1	404490967	SMVFVJJKANFVOQ-UHFFFAOYSA-N	200.203	3.613	30	40	BHEB	
C[C@H](Nc1ccccc1)c1cccc(C#N)c1	37186159	CYAHFVLYCYDRFH-LBPRGKRZSA-N	222.291	3.731	30	40	BHEB	
CCCCCCCC(=O)Nc1ccc(OC)cc1	95740370	GSPOLECTAMIHPM-UHFFFAOYSA-N	249.354	3.994	30	40	BHEB	
C=C(COCc1ccccc1)c1ccccc1	205485381	ZMDWEVRZQXRVDU-UHFFFAOYSA-N	224.303	3.917	30	40	BHEB	
CCCCCCC(=O)/C=C\c1cccc(O)c1	17106078	VHDCFLKVSUAWNU-KHPPLWFESA-N	232.323	3.945	30	40	BHEB	
CCCCCCCCOP(C)(C)=O	3165117	BGSWPGPLXJAIIC-UHFFFAOYSA-N	206.266	3.901	30	40	BHEB	
Cc1ccc(/C=N/c2ccc(C#N)cc2)s1	288368	MEXGSVSJAJWMRG-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
CC[C@@H]1CCC2=C(C1)C(=O)c1ccccc1C2=O	2042110	JORLUGVBYJSSAW-SNVBAGLBSA-N	240.302	3.572	30	40	BHEB	
C[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1	5018034	UVSPQCRAUVCTBP-FIKMJJSBSA-N	247.298	3.573	30	40	BHEB	
COc1ccc([C@@H]2C[C@H]2c2ccc(C#N)cc2)cc1	1556142	NQWWSLSIMKKVCN-IRXDYDNUSA-N	249.313	3.838	30	40	BHEB	
C/N=C(/C)c1cc(C)c(C)c2ccccc12	17428173	OUDXWEBJRYOOMB-VBKFSLOCSA-N	211.308	3.895	30	40	BHEB	
C=C(Cl)CCc1ccccc1OCC	43208745	YQGWHTFGYDUKAM-UHFFFAOYSA-N	210.704	3.770	30	40	BHEB	
O=CC1(c2ccc(Cl)cc2)CCCCC1	57515397	JTXMYSLUZIORHL-UHFFFAOYSA-N	222.715	3.741	30	40	BHEB	
CC(C)Oc1ccc(C(C)(C)C)cc1C#N	71452839	UJNHJGAYYXGFQK-UHFFFAOYSA-N	217.312	3.643	30	40	BHEB	
C=C(C)c1cc(Br)ccc1F	113657014	BJRKNQPVVKOMSF-UHFFFAOYSA-N	215.065	3.621	30	40	BHEB	
CCCC[C@H](CC)C(=O)Nc1ccccc1C#N	4356471	VNBGLDMDQBQZRD-LBPRGKRZSA-N	244.338	3.713	30	40	BHEB	
C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N+]1(C)C	4599407	HEUZJFVZDYSCHY-LSDHHAIUSA-N	220.380	3.692	30	40	BHEB	
COc1cccc(C(=O)/C=C\c2ccccc2)c1	4803175	YBUUDNGHUKBXSG-KHPPLWFESA-N	238.286	3.591	30	40	BHEB	
CCC(=O)/C(C)=C\c1c(C)[nH]c2ccccc12	8637329	YYYKVBHYXYUELE-KTKRTIGZSA-N	227.307	3.859	30	40	BHEB	
N#Cc1ccc(Oc2ccc(N)cc2Cl)cc1	19845740	QSZHEJLSQHKYIB-UHFFFAOYSA-N	244.681	3.586	30	40	BHEB	
C=C(Br)CCc1c(F)cccc1F	71795285	UXHMXLMIGJLZBI-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
O=C(/C=C/c1ccccc1F)c1cccs1	32016175	DVSAXQJFVLCILM-BQYQJAHWSA-N	232.279	3.783	30	40	BHEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(F)cc1	95632493	FTWPAXMGZIJGPI-MRXNPFEDSA-N	248.341	3.899	30	40	BHEB	
CCCC[C@@H](O)C#Cc1cc(C)c(C)cc1C	95633901	KFNYXJTWLSCCFA-MRXNPFEDSA-N	230.351	3.514	30	40	BHEB	
C/C=C/C(=O)c1c(OC)ccc2ccccc12	575243199	XFWUCHHMMCFLHR-ZZXKWVIFSA-N	226.275	3.607	30	40	BHEB	
Cc1cc(C(C)(C)C)cc(C)c1CC#N	1481364	ZUXNULGHCOXCFL-UHFFFAOYSA-N	201.313	3.667	30	40	BHEB	
C#CCOc1ccccc1/C=N/c1ccccc1C	8570921	YYIFBCFKIYRBPL-QGOAFFKASA-N	249.313	3.758	30	40	BHEB	
CSc1ccc(C(=O)C=C(C)C)cc1	34116421	YXKGEZMHVAGSTQ-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
F/C(=C\CC(F)(F)F)C(F)(F)C(F)(F)F	103531066	JQLNYOXDUCQDCG-IWQZZHSRSA-N	246.072	3.990	30	40	BHEB	
Oc1ccccc1/N=C\c1ccc(Cl)s1	107342189	CHOCBINTQQIRDJ-QPEQYQDCSA-N	237.711	3.858	30	40	BHEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\c1ccccc1	16740322	WFYNJBOBCQEACO-NWNMEGOMSA-N	241.334	3.784	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(C)c(F)c1	95633686	SNQVPFSQVIWUSR-WBMJQRKESA-N	248.341	3.673	30	40	BHEB	
O=[N+]([O-])c1ccccc1/N=C1/C=CC(Cl)=CC1	100854640	SIDJJLLTEXUVFI-UVTDQMKNSA-N	248.669	3.750	30	40	BHEB	
c1ccc([C@@]23C[C@@H]4CCCC[C@@H]4C[C@@H]2O3)cc1	5395537	PJKVIXWOHPVATL-VRKREXBASA-N	228.335	3.881	30	40	BHEB	
COc1cccc(/C=C/C(=O)c2ccccc2)c1	52986896	IWFHVAAFIDSBRL-ZHACJKMWSA-N	238.286	3.591	30	40	BHEB	
C=C[C@H](Oc1ccccc1C=O)c1ccccc1	107320	NUYYYZOCDVAYQT-HNNXBMFYSA-N	238.286	3.805	30	40	BHEB	
Cc1cc(/C=N/c2cccc(F)c2)cc(C)c1O	6424953	WDGXXSNEVIKKNC-RQZCQDPDSA-N	243.281	3.899	30	40	BHEB	
C/C(=N\c1ccc(Cl)cc1C)NC(C)C	17122803	JMOXQUXFPDYKHH-UHFFFAOYSA-N	224.735	3.696	30	40	BHEB	
Cc1cc(C#N)cnc1SC1CCCCC1	72222786	JKADWSFJBNAARH-UHFFFAOYSA-N	232.352	3.687	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(C)c(F)c1	95633687	SNQVPFSQVIWUSR-LRDDRELGSA-N	248.341	3.673	30	40	BHEB	
C=CCc1ccc(F)c(OCC(C)C)c1	95732183	WIEKSWQBEMFCFY-UHFFFAOYSA-N	208.276	3.589	30	40	BHEB	
C=CCCc1cc(F)ccc1Br	95902335	KEGXVKOTRQMUCF-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1	100707860	FMUYBNRWFQLFLY-SFQUDFHCSA-N	238.334	3.812	30	40	BHEB	
O=C1CCCCC/C1=C\c1ccc([N+](=O)[O-])cc1	1651688	FLOAXIIJLCRQGR-ZRDIBKRKSA-N	245.278	3.511	30	40	BHEB	
O=C(/C=C(/S)c1ccccc1)c1ccccc1	104078124	BCISFAAIAMNOIC-RVDMUPIBSA-N	240.327	3.840	30	40	BHEB	
N#Cc1ccc2c(c1)Sc1ccccc1N2	163339	PMWFJTLZEZSXEO-UHFFFAOYSA-N	224.288	3.766	30	40	BHEB	
N#Cc1ccc(Cn2ccc3ccccc32)cc1	7099467	XONYPZNFLPHKSP-UHFFFAOYSA-N	232.286	3.561	30	40	BHEB	
Cc1ccccc1/N=C\c1cccc([N+](=O)[O-])c1	100259635	ZTFAOAOMPKRDSY-GDNBJRDFSA-N	240.262	3.654	30	40	BHEB	
CC(C)(C)/N=C/c1c(O)ccc2ccccc12	100360760	BLDDXCOQKAJFQV-MHWRWJLKSA-N	227.307	3.763	30	40	BHEB	
C=CCNC(=S)Nc1ccc(CCCC)cc1	13789534	PRJRSIKDPDZERK-UHFFFAOYSA-N	248.395	3.502	30	40	BHEB	
Oc1ccccc1/C=N\c1cc(F)ccc1Cl	44835728	JKSLSGYMRMRDMT-PXNMLYILSA-N	249.672	3.935	30	40	BHEB	
C=C1[C@H]2CO[C@H](CC(C)C)[C@H]1[C@@H]1[C@H](C2)C1(C)C	104081202	RDIORAKXEXLFKD-SEBNEYGDSA-N	234.383	3.896	30	40	BHEB	biogenic
CCCCCCCCC(=O)N(CC)CC	1732462	VYMLHBZXBXZDFY-UHFFFAOYSA-N	213.365	3.605	30	40	BHEB	
O=C(/C=C\c1ccco1)c1cc(Cl)ccc1O	17327674	WUUQATKGYNLGLM-XQRVVYSFSA-N	248.665	3.535	30	40	BHEB	
C[C@@H](C#N)SC1=Nc2ccccc2CS1	39987646	BRKGZDXCZCUKPW-QMMMGPOBSA-N	234.349	3.566	30	40	BHEB	
N#C[C@H]1c2ccccc2CSc2ccccc21	347378	YQCZBDVYQPTZFJ-AWEZNQCLSA-N	237.327	3.948	30	40	BHEB	
CC1=CC(=O)C[C@@H](C)[C@H]2C[C@H](C(C)C)C[C@@H]12	4995193	BHLQDWIOQKXOPZ-RJZRQDKASA-N	220.356	3.840	30	40	BHEB	
C=C(Cl)Cc1ccc(Cl)c(F)c1	71790019	ORXCQAFEECOUTE-UHFFFAOYSA-N	205.059	3.774	30	40	BHEB	
C[C@]1(c2ccccc2)O[C@]1(C)c1ccccc1	1570548	BXRMCLIUHGIQFH-HZPDHXFCSA-N	224.303	3.847	30	40	BHEB	
C#C[C@@](O)(c1ccc2ccccc2c1)C(C)(C)C	2143443	AFAQTPUCJKPLOF-QGZVFWFLSA-N	238.330	3.707	30	40	BHEB	
Cc1cc2cc(CC#N)c(Cl)nc2cc1C	11985273	WYQGBUYCBKQFGJ-UHFFFAOYSA-N	230.698	3.571	30	40	BHEB	
Cc1ccc(F)cc1C#CC(C)(C)Cl	95632405	AQKQJKBKCZUCIL-UHFFFAOYSA-N	210.679	3.503	30	40	BHEB	
C=CCn1c(=N)sc2c3ccccc3ccc21	100968546	BDDUBKDRCCRXFT-UHFFFAOYSA-N	240.331	3.521	30	40	BHEB	
COc1ccc2ccccc2c1C(=O)C=C(C)C	575358364	IBLSXDJRSPGUMX-UHFFFAOYSA-N	240.302	3.997	30	40	BHEB	
O=C(/C=C/Nc1cccc(F)c1)c1cccs1	4754700	YGVAVKISCMUVEJ-VOTSOKGWSA-N	247.294	3.696	30	40	BHEB	
CC(C)c1nc(Cl)c(C#N)c2c1CCCC2	4785838	GKRCTNRJSDOOJR-UHFFFAOYSA-N	234.730	3.609	30	40	BHEB	
Clc1ccc(/C=N\N2CCCCCC2)cc1	4897039	VTWKRDLFXDLBMO-PTNGSMBKSA-N	236.746	3.550	30	40	BHEB	
CCCCc1cc2c(s1)CCCC/C2=N/O	13142916	MSEDWSUBKKEISI-OWBHPGMISA-N	237.368	3.995	30	40	BHEB	
CC(=O)/C=C/C=C1\[C@H]2CC[C@@H](C2)C1(C)C	136377589	WDMFHQNUSVLQMS-KBVRRXHLSA-N	204.313	3.514	30	40	BHEB	
N#CCCCCCCC(=O)c1ccccc1F	2392798	XOPFSSDKOGNBEW-UHFFFAOYSA-N	233.286	3.873	30	40	BHEB	
Oc1ccccc1/C=N\c1ccc(Cl)cc1F	5287286	ZLVVASPTWGDYQP-PXNMLYILSA-N	249.672	3.935	30	40	BHEB	
N#C[C@@H](c1ccccc1)c1ccc2ccccc2n1	5593602	AEJKAECPKBNPSG-HNNXBMFYSA-N	244.297	3.890	30	40	BHEB	
N#Cc1ccnc(Sc2ccc(Cl)cc2)c1	19846562	HLTRKPNYKRZHJK-UHFFFAOYSA-N	246.722	3.758	30	40	BHEB	
CCCCCCCC(=O)N1C[C@@H](C)C[C@H](C)C1	97941748	OLVBURAPRRNHHN-KBPBESRZSA-N	239.403	3.851	30	40	BHEB	
Cc1c(Cl)cccc1/N=C/c1cccn1C	409094932	GKMLVUCAEVBUSH-OQLLNIDSSA-N	232.714	3.738	30	40	BHEB	
CCN(CC)c1ccc(C(=O)C=C(C)C)cc1	575358081	IJGUAVISBRZGTN-UHFFFAOYSA-N	231.339	3.682	30	40	BHEB	
CCn1c(/C=N/c2ccccc2)nc2ccccc21	516954	NBGUWHZAIUEEMI-SFQUDFHCSA-N	249.317	3.807	30	40	BHEB	
C=CCCO[C@@H](c1ccccc1)C(F)(F)F	5725749	PDAHLPZJDZYXNB-NSHDSACASA-N	230.229	3.883	30	40	BHEB	
CC[C@@H](C#Cc1ccccc1)Nc1ccccc1	6242907	ZLUNRPZAKOVVHG-INIZCTEOSA-N	235.330	3.929	30	40	BHEB	
CC(=O)c1ccccc1C#Cc1ccc(C)cc1	514251396	ADHGABRYJZBWAG-UHFFFAOYSA-N	234.298	3.597	30	40	BHEB	
C=C(Br)CCc1ccc(F)cc1C	952958834	YYQOORNIIXARNR-UHFFFAOYSA-N	243.119	3.975	30	40	BHEB	
Oc1ccccc1/C=N/c1ccccc1Cl	95617087	RJZYMXSMSDKXBO-OQLLNIDSSA-N	231.682	3.796	30	40	BHEB	
CCCCCC[C@](C)(O)C#Cc1cccc(F)c1	95632454	UDABDSOIJQLTMZ-INIZCTEOSA-N	248.341	3.899	30	40	BHEB	
C=CCCC(=O)c1ccc(Cl)cc1C	235797021	PSFDWMDNTCEJIS-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
N#Cc1ccc(Sc2ccc(Cl)cc2)nc1	111485	UQLOILLWDIUULD-UHFFFAOYSA-N	246.722	3.758	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(C)ccc1C	95633548	GDGNFSHZMRYVNG-DYVFJYSZSA-N	244.378	3.842	30	40	BHEB	
Cc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1C	100528258	BRGWDMZCJXGSMZ-RIYZIHGNSA-N	244.250	3.555	30	40	BHEB	
C=CCCC(=O)c1ccc(OC(F)(F)F)cc1	165953032	DNTWNOHUXZWQGS-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
Cc1cc(C)cc(OCC#Cc2ccccc2)c1	1556274	MLZMFSKYUOXASD-UHFFFAOYSA-N	236.314	3.734	30	40	BHEB	
N#CCc1ccc(-c2ccc(Cl)cc2)o1	30714799	AQHDYSJSRCXOGR-UHFFFAOYSA-N	217.655	3.666	30	40	BHEB	
CCCCCCC[C@H](CCC)C(=O)O	103605376	APKRDOMMNFBDSG-NSHDSACASA-N	200.322	3.848	30	40	BHEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(C)cc1	107239049	VUUZHBVYWJMYMH-MNDPQUGUSA-N	249.317	3.917	30	40	BHEB	
C=CCOc1ccc(-c2ccccc2)cc1	1556260	FSLXCIJOWQAYPN-UHFFFAOYSA-N	210.276	3.918	30	40	BHEB	
CCCC/C=C1\CC[C@@H](CN2CCCCC2)C1=O	1625818	XDSHLOYFEPHWBJ-NHXNDTTKSA-N	249.398	3.568	30	40	BHEB	
Oc1ccccc1/C=N/c1cc(F)ccc1Cl	100037365	JKSLSGYMRMRDMT-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
Cc1cc2c(cc1/C=N\O)[C@@H](C)CC(C)(C)N2C	113774821	ADCHTGNFEANPTA-RCEBRVLHSA-N	246.354	3.525	30	40	BHEB	
C=C1CCC=C(C(=O)O)CC[C@H]2[C@@H]1CC2(C)C	254077847	NXPSZVSYBXSYPZ-OLZOCXBDSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
C[N+](C)(C)/N=C(\c1ccccc1)C1CCCCC1	17060783	AFYFRKOPPJZLII-WUKNDPDISA-N	245.390	3.677	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1cc(C)ccc1C	95633561	BBWIGCYKNSMXES-MRXNPFEDSA-N	230.351	3.596	30	40	BHEB	
CCCCCCCCC(=O)N1CCC(C)CC1	1732455	IJNLSZIYLBCBRK-UHFFFAOYSA-N	239.403	3.996	30	40	BHEB	
O=C(/C=C\c1cccc(F)c1)c1cccs1	39237800	YVXGQZUHJFKVBQ-SREVYHEPSA-N	232.279	3.783	30	40	BHEB	
CCCCC[C@H](O)C#Cc1cc(C)ccc1C	95633560	BBWIGCYKNSMXES-INIZCTEOSA-N	230.351	3.596	30	40	BHEB	
C=CCc1ccc(F)cc1OCCC(C)C	95739675	RCEYNMSHCSUJMI-UHFFFAOYSA-N	222.303	3.979	30	40	BHEB	
Fc1cc(Cl)cc(C#Cc2ccccc2)c1	59126898	YZLYYGIPKKIFQC-UHFFFAOYSA-N	230.669	3.879	30	40	BHEB	
CC(=O)/C=C\C=C(/C)[C@H]1C[C@@H](C)C1(C)C	104368100	ZVDLDMGPRHGZMN-GNNFACDKSA-N	206.329	3.760	30	40	BHEB	
CCCCCCCCCC[n+]1cccc(C#N)c1	1723784	RGTIKEGHPKBJRX-UHFFFAOYSA-N	245.390	3.986	30	40	BHEB	
C=C(C)C[C@H]1C=CC[C@@H](CC(=C)C)[N+]1(C)C	4599409	HEUZJFVZDYSCHY-CABCVRRESA-N	220.380	3.692	30	40	BHEB	
Cc1csc(SCc2ccccc2C#N)n1	19847678	CFQWYULEWIGOHL-UHFFFAOYSA-N	246.360	3.616	30	40	BHEB	
Cc1cc(C)cc(C#C[Si](C)(C)C)c1	197051075	MHHOGQKCMHVKAM-UHFFFAOYSA-N	202.373	3.532	30	40	BHEB	
C[N+](C)(C)/N=C(/c1ccccc1)C1CCCCC1	5411995	AFYFRKOPPJZLII-MSUUIHNZSA-N	245.390	3.677	30	40	BHEB	
C/C(=N\O)C(C)(C)SC1CCCCC1	5725413	ZDTSGWKVNYWPOO-FMIVXFBMSA-N	215.362	3.681	30	40	BHEB	
CCCCCCCOC(=O)CCCC	1584002	YJARPRLGQQFGOI-UHFFFAOYSA-N	200.322	3.690	30	40	BHEB	biogenic
C#C[C@H](NCC[C@@H](C)CC(C)(C)C)C(C)C	1687222	WYFQZULWUIYWHY-KGLIPLIRSA-N	223.404	3.696	30	40	BHEB	
CC[C@H](C=O)Cc1ccc(C(C)C)cc1	2046163	VRQOYUYLLNITTL-LBPRGKRZSA-N	204.313	3.578	30	40	BHEB	
C=CCOc1ccc(CNCCCCCC)cc1	7261037	VLUDKCOCJIUYLU-UHFFFAOYSA-N	247.382	3.921	30	40	BHEB	
Oc1ccccc1/N=C/C1CCCCC1	16982790	YHNKWWLCJIXPBF-GXDHUFHOSA-N	203.285	3.675	30	40	BHEB	
[N-]=[N+]=Nc1cc(Cl)c2ccccc2n1	33376511	QZZNHNSFGWCCTF-UHFFFAOYSA-N	204.620	3.830	30	40	BHEB	
N#Cc1ccc(Cl)cc1NC1CCCC1	36954263	GDINXPGWWLFMER-UHFFFAOYSA-N	220.703	3.566	30	40	BHEB	in-vitro
CC(C)=CC(=O)c1cccc2ccccc12	117873346	ONLXNFVMKSEYFA-UHFFFAOYSA-N	210.276	3.989	30	40	BHEB	
C=C(C)Cc1ccc(O[C@H]2CCCCO2)cc1	43208758	LCSHSLYLNYQZRO-HNNXBMFYSA-N	232.323	3.711	30	40	BHEB	
CCCCCC#Cc1cc(F)cc(F)c1	95726880	PJKQVKXMCIHGKC-UHFFFAOYSA-N	208.251	3.897	30	40	BHEB	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C	3947592	NVEQFIOZRFFVFW-UKTARXLSSA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
C=CCSc1nc2ccccc2n1CC=C	5631342	ZCFPROXNBNZTMM-UHFFFAOYSA-N	230.336	3.500	30	40	BHEB	
C[C@@H](Nc1cccc(C#N)c1)c1ccccc1	19922053	UWRJYYDRUYPWLB-GFCCVEGCSA-N	222.291	3.731	30	40	BHEB	
SC1c2ccccc2Oc2ccccc21	37376448	BCZADNSFSRFPNJ-UHFFFAOYSA-N	214.289	3.812	30	40	BHEB	
Cc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C	32101913	QKGYUZDJFQNTBD-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
C=C(Br)Cc1ccc(OCC)cc1	43208772	JOYGEPUYMVWZAW-UHFFFAOYSA-N	241.128	3.536	30	40	BHEB	
CCCCCCCCC(=O)c1ncco1	100299675	TYIRJAPUCIYUKV-UHFFFAOYSA-N	209.289	3.608	30	40	BHEB	
CCCOc1ccc(N/C=C2/CCCC2=O)cc1	409182366	KQSMWYSLSSXNCW-QXMHVHEDSA-N	245.322	3.524	30	40	BHEB	
C=C(CCC#N)[C@H]1CC(C)(C)[C@H]1CCC(C)=O	4277159	RVBKTOCMDDHDAM-KGLIPLIRSA-N	233.355	3.878	30	40	BHEB	
C[C@@]12CC=CC[C@H]1[C@H]1CCC(=O)C=C1CC2	4831142	GZZGLTRHSOLVJB-KKUMJFAQSA-N	216.324	3.658	30	40	BHEB	
CCCC[C@@H](O)C#Cc1ccc(Cl)cc1C	95633454	MYXDGPVIMWEQNO-CQSZACIVSA-N	236.742	3.551	30	40	BHEB	
C=CCc1cc(F)cc(OCCC(C)C)c1	95732194	AGWXCZZVUPOYLW-UHFFFAOYSA-N	222.303	3.979	30	40	BHEB	
C=C(Cl)CCc1ccc(OC)c(F)c1	710615679	HGSCZERFGBXGKG-UHFFFAOYSA-N	214.667	3.519	30	40	BHEB	
C=CCOc1ccccc1CNc1ccccc1	34990095	XFZSHNKFXRQIEO-UHFFFAOYSA-N	239.318	3.864	30	40	BHEB	
C=CCSc1cc(Cl)ccc1OC	95733091	SPMKVSGPGNLYCQ-UHFFFAOYSA-N	214.717	3.627	30	40	BHEB	
CCCCCCCCNC(=O)[C@H]1CC1(C)C	2559191	KHKNSSJZBOOSGN-GFCCVEGCSA-N	225.376	3.509	30	40	BHEB	
C=CCc1ccc(OC(F)(F)C(F)F)cc1	95631385	QCWNPQYRMJTNPI-UHFFFAOYSA-N	234.192	3.652	30	40	BHEB	
C=C(Cl)Cc1ccc(Cl)cc1OC	1848444238	BTDCJIQORVCFIV-UHFFFAOYSA-N	217.095	3.644	30	40	BHEB	
CC(C)C[C@H]1[C@@H](CNC2=CC(=O)CCC2)C1(C)C	3984270	CMDXZZQSSAUTIA-LSDHHAIUSA-N	249.398	3.531	30	40	BHEB	biogenic
CCCC(=O)/C=C(\O)c1ccc(Cl)cc1	408734044	FXAXURYSODOJBK-WQLSENKSSA-N	224.687	3.608	30	40	BHEB	
Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1	271066	RQFFMSIFMJMNTN-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
Cc1ccc(OC/C=C/c2ccc(C#N)cc2)cc1	1556270	PQOMOBUHLFJENH-NSCUHMNNSA-N	249.313	3.959	30	40	BHEB	
O=C(/C=C\c1cccs1)c1cccs1	17314016	WCAGHDMFZMUUPQ-WAYWQWQTSA-N	220.318	3.706	30	40	BHEB	
CCCCC(=O)Nc1ccc(C(C)(C)C#N)cc1	25438096	VDPRPRSDDGIPJN-UHFFFAOYSA-N	244.338	3.616	30	40	BHEB	
CC(C)=NNc1nc2c(C)ccc(C)c2s1	216939849	NEICEWVQTMIOPV-UHFFFAOYSA-N	233.340	3.721	30	40	BHEB	
C=CCCC(=O)c1cccc(F)c1C(F)(F)F	575360083	CWADLNMJGQEJLG-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
CC/C(=N\O)C1=C[C@@]2(C)CC[C@H]1C2(C)C	100363199	LMOJMDVHOXUIJK-WMEMMVEGSA-N	207.317	3.609	30	40	BHEB	
C=CC[C@](C)(NCc1ccccc1)c1ccco1	355851	DIZRSPDTAORNSB-INIZCTEOSA-N	241.334	3.861	30	40	BHEB	
CCc1ccccc1NC1=CC(=O)CC(C)(C)C1	13572023	OZONQMSEVPSFDX-UHFFFAOYSA-N	243.350	3.934	30	40	BHEB	
CCc1ccccc1N/C=C/C(=O)c1ccco1	409180263	XLIUCHNNKDWGRX-MDZDMXLPSA-N	241.290	3.651	30	40	BHEB	
CC1=CC(=NSc2ccccc2)C=C(C)C1=O	26787363	LZKGXDKSCJXYTA-UHFFFAOYSA-N	243.331	3.610	30	40	BHEB	
Clc1ccc(/C=N\Nc2ccccc2)cc1	31777794	YUGRBSKLCJEILG-GDNBJRDFSA-N	230.698	3.786	30	40	BHEB	
C=C(Br)Cc1cccc(C)c1C	71795070	CNKXUEXAMAKFEU-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
N#CC1(c2ccc3ccccc3c2)CCC1	143540827	CGQMSTLTFROKKL-UHFFFAOYSA-N	207.276	3.785	30	40	BHEB	
Cc1ccccc1Cn1ccc2ccc(C#N)cc21	216945149	UGOJEAJSFPBZOM-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
CCCCN(CCCC)CCCCC#N	1681999	SFOJZVSLJASCIB-UHFFFAOYSA-N	210.365	3.582	30	40	BHEB	
Cc1cc(C)c([C@@H]2CC(=O)C=C(O)C2)c(C)c1	4638346	PJOPLUVTUPVUAO-LBPRGKRZSA-N	230.307	3.500	30	40	BHEB	
C=CCc1ccc(OCc2ccccc2)cc1	43505087	RGXAYGBSOLICPF-UHFFFAOYSA-N	224.303	3.994	30	40	BHEB	
Fc1ccc(C#Cc2ccccc2)cc1Cl	95632853	QEXGXMZCUWIKBC-UHFFFAOYSA-N	230.669	3.879	30	40	BHEB	
CCN1c2ccc(C=NO)cc2C(C)=CC1(C)C	250358974	SULFSRWJJRKUPN-UHFFFAOYSA-N	244.338	3.517	30	40	BHEB	
C=C1C=C[C@@H](C(C)C)CCC(=C)[C@@H](O)CC1	256351916	OSSWBZXPRYZGRO-CABCVRRESA-N	220.356	3.862	30	40	BHEB	biogenic,in-vitro
C[C@@H]1CCC/C(=C/Nc2ccc(F)cc2)C1=O	409183934	VMDZWYRMVPFEMB-QLWWJYNRSA-N	233.286	3.511	30	40	BHEB	
N#Cc1ccccc1-n1ccc2ccccc21	111811	YOWVTEBFRUVRBT-UHFFFAOYSA-N	218.259	3.502	30	40	BHEB	
C[C@@H](C#N)Oc1ccc(-c2ccc(C#N)cc2)cc1	5406832	KCIKWYDCGQMANM-LBPRGKRZSA-N	248.285	3.516	30	40	BHEB	
CCOc1cccc(N/C=C/C(=O)C(C)(C)C)c1	6418731	LBVPALSAWRNAHN-MDZDMXLPSA-N	247.338	3.626	30	40	BHEB	
CC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1	104191419	XJPQXWBSQSQSNG-KBEUXKDCSA-N	238.286	3.597	30	40	BHEB	
N#Cc1ccccc1/N=C/c1cccc(Cl)c1	356492	BNKQBKDKDXTEMM-LICLKQGHSA-N	240.693	3.962	30	40	BHEB	
CC(=O)/C=C/C[C@@H]1[C@H]2CC[C@H](C2)C1(C)C	2116146	PMWMFQBVQIZNOD-YVAWVJMJSA-N	206.329	3.594	30	40	BHEB	biogenic
[N-]=[N+]=Nc1ccc2[nH]c3ccccc3c(=O)c2c1	16954581	BRMNOAYGANTPEU-UHFFFAOYSA-N	236.234	3.623	30	40	BHEB	
CCCCCCCC[C@@H](NN)c1ccccc1	161801707	KUNOMQQZOVVFMX-OAHLLOKOSA-N	234.387	3.942	30	40	BHEB	
C/C=C/C(=O)c1ccc(Br)c(C)c1	306786804	PPNZTGFINGSLKQ-ONEGZZNKSA-N	239.112	3.516	30	40	BHEB	
O=C(/N=C/c1ccc(F)cc1)OC1CCCCC1	2511002	IZMKIOAGSXZAMD-MHWRWJLKSA-N	249.285	3.714	30	40	BHEB	
O=C(C#Cc1ccccc1)c1ccc(Cl)cc1	15780382	ORAGQXBNCMMOIW-UHFFFAOYSA-N	240.689	3.574	30	40	BHEB	
SCCc1ccc(-c2ccccc2)cc1	57939279	OOPDLFHJNWFZHQ-UHFFFAOYSA-N	214.333	3.826	30	40	BHEB	
Clc1cc(Cl)cc(C#CC2CC2)c1	95632914	AAUFFASDZKEHML-UHFFFAOYSA-N	211.091	3.755	30	40	BHEB	
C=C(C)C1OCC2(CO1)[C@@H](C)C=C(C)C[C@H]2C	238606	DAGLQUMYAOZWKG-ZUJMUWTESA-N	236.355	3.544	30	40	BHEB	biogenic
COc1ccc([C@H]2C[C@H]2c2ccc(C#N)cc2)cc1	1556141	NQWWSLSIMKKVCN-DLBZAZTESA-N	249.313	3.838	30	40	BHEB	
CCCC[C@H](O)C#Cc1cc(Cl)ccc1C	95631761	UIOMTQSKNLRBGS-AWEZNQCLSA-N	236.742	3.551	30	40	BHEB	
CC/C(=N\O)C1=C[C@]2(C)CC[C@@H]1C2(C)C	100363191	LMOJMDVHOXUIJK-IETYDZAYSA-N	207.317	3.609	30	40	BHEB	
C=CCCC(=O)c1ccc2cc(OC)ccc2c1	575358539	PVUMDZZTDVBAGE-UHFFFAOYSA-N	240.302	3.997	30	40	BHEB	
C(=C\c1ccccc1)\C=N/Nc1ccccc1	17427538	WKFCGJZYIWAEEX-XCRWTIQCSA-N	222.291	3.798	30	40	BHEB	
C=CCCC(=O)c1c(OC)ccc2ccccc12	575358611	WIESYLKWSYIVFZ-UHFFFAOYSA-N	240.302	3.997	30	40	BHEB	
C=C[C@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21	12652445	MNWLUKWOQKIWCI-KBUPBQIOSA-N	218.340	3.857	30	40	BHEB	
N#Cc1ccc(-c2cc3ccc(C#N)cc3[nH]2)cc1	39232949	YZFPEVUESUWHSC-UHFFFAOYSA-N	243.269	3.578	30	40	BHEB	in-vitro
C=CCO[C@H](C)c1ccc(Br)cc1	72209998	SZFRQENIVAHBTB-SECBINFHSA-N	241.128	3.713	30	40	BHEB	
Cc1cc(F)cc(C#Cc2ccccc2)c1	95632250	OVUPCNYJVIGLQK-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
O=C1C=C(Cl)C[C@@H](c2ccc(Cl)cc2)C1	159668	NENCDWYLDXFQCK-SECBINFHSA-N	241.117	3.909	30	40	BHEB	
C=C(c1ccccc1)[C@@H](C)NC(=O)OC(C)(C)C	72207798	ZLLBFJGHPORNFX-GFCCVEGCSA-N	247.338	3.613	30	40	BHEB	
C=CCC1(NCc2ccco2)CCCCC1	4538653	NVTFIRHTMPPACV-UHFFFAOYSA-N	219.328	3.648	30	40	BHEB	
C=C(C)Cc1ccc(OC(C)(C)C)cc1	43502376	XYNWUHVZDLXCMI-UHFFFAOYSA-N	204.313	3.983	30	40	BHEB	
Cc1ccsc1/C=N/c1ccccc1O	96243	JKFAGSPROSESBM-MDWZMJQESA-N	217.293	3.513	30	40	BHEB	
Cc1cc(C)cc(Oc2ccc(C#N)c(C#N)c2)c1	482197	UEIPUPNZGKOUOL-UHFFFAOYSA-N	248.285	3.839	30	40	BHEB	
CCCCCCCCCSCCC(=O)O	1586799	KVZNKFXIXVQOED-UHFFFAOYSA-N	232.389	3.945	30	40	BHEB	
CCCCCCCCOC(=O)C=C(C)C	1690882	CGXFKFDCJMCOKO-UHFFFAOYSA-N	212.333	3.856	30	40	BHEB	
CCCCCCCCCCCCNC(N)=O	1608808	WRNOAELBRPKVHC-UHFFFAOYSA-N	228.380	3.576	30	40	BHEB	in-vitro
Cc1[nH]c2ccccc2c1C1=CC(=O)CCC1	1683968	KUFZIVYRZZJGQC-UHFFFAOYSA-N	225.291	3.613	30	40	BHEB	
C=C(C)C[C@@H]1CC[C@]2(C)[C@@H](O)CCC(=C)[C@@H]12	14618411	HLVNRJLLBUWVCO-ZQDZILKHSA-N	220.356	3.696	30	40	BHEB	biogenic
C=C(Cl)CCc1ccc(F)cc1F	71795248	JRGYRHQPVVXVBV-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1	4104691	DPQYOKVMVCQHMY-TUVASFSCSA-N	222.372	3.920	30	40	BHEB	biogenic,in-vitro
C=CC[C@@H](CCCC)NC(=O)OC(C)(C)C	72481985	OIMBYSQNFPWJKH-NSHDSACASA-N	227.348	3.646	30	40	BHEB	
C=CCCC(=O)c1cc(C)c(C)cc1C	382736245	XCNCHRIIAMQOMQ-UHFFFAOYSA-N	202.297	3.761	30	40	BHEB	
O=C(/C=C/c1cccnc1)c1ccc(Cl)cc1	7586869	VHMPKIPXDUCFSQ-FPYGCLRLSA-N	243.693	3.631	30	40	BHEB	
O=C1/C(=C/c2cccc(F)c2)Cc2ccccc21	13137258	JMCDWSXNAOUYOU-MDWZMJQESA-N	238.261	3.648	30	40	BHEB	
C[n+]1c2ccccc2c(N=[N+]=[N-])c2ccccc21	16998163	RYPKIJFKVRCSKN-UHFFFAOYSA-N	235.270	3.759	30	40	BHEB	
CCCCCCCCCC[C@H]1COC[C@@H](C)N1	100217671	CUFOZPDPAQJDTM-CABCVRRESA-N	241.419	3.894	30	40	BHEB	
N#Cc1cccn1-c1ccc2ccccc2c1	223743154	QKQXKGDSBZNTNM-UHFFFAOYSA-N	218.259	3.502	30	40	BHEB	
CCC/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C	245239109	FJOZLLJPAOSRCU-GDEHEKBSSA-N	206.329	3.738	30	40	BHEB	
C/C=C/C(=O)c1cccc(C(F)(F)F)c1C	309180052	CDFIRERALCNIRM-HWKANZROSA-N	228.213	3.773	30	40	BHEB	
C[C@@]1(c2ccccc2)O[C@]1(C)c1ccccc1	17120271	BXRMCLIUHGIQFH-IYBDPMFKSA-N	224.303	3.847	30	40	BHEB	
CCCCN(/C=C1/CCCCC1=O)CCCC	33651254	DNTGHLXAVBFTAQ-YPKPFQOOSA-N	237.387	3.916	30	40	BHEB	
C=C(Cl)Cc1cccc(OC(C)C)c1	95727322	YSBRAKUEOUKAHW-UHFFFAOYSA-N	210.704	3.769	30	40	BHEB	
CC(C)(C)C(=O)/C=C\c1ccc2ccccc2n1	16951371	IGXHNWZSAZZNCT-KHPPLWFESA-N	239.318	3.863	30	40	BHEB	
COc1ccccc1/C=C\C(=O)c1cccs1	33398641	QRMITMXJSQXKJS-HJWRWDBZSA-N	244.315	3.653	30	40	BHEB	
CCCCCCCOc1cccc(N)c1	59341276	VSFAKKBYARHVMZ-UHFFFAOYSA-N	207.317	3.618	30	40	BHEB	
C=C(Cl)Cc1ccc(F)c(Cl)c1	71790247	LQACEUSXZKRYDK-UHFFFAOYSA-N	205.059	3.774	30	40	BHEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1SCc1ccccc1	100965167	ZIRBAGSCXHQBQU-OXXQAVBPSA-N	247.363	3.549	30	40	BHEB	
CCCOc1c(Cl)cc(Cl)cc1/C=N/O	409047848	PVCHSIJILVNNQV-AWNIVKPZSA-N	248.109	3.590	30	40	BHEB	
C[C@]1(C#N)CC1(c1ccccc1)c1ccccc1	1709895	FEHBZCIZDPEFRC-MRXNPFEDSA-N	233.314	3.906	30	40	BHEB	
Cc1ccc(Oc2cc(C#N)cc(Cl)n2)cc1	4280877	ZQKIQAVCNYLBDD-UHFFFAOYSA-N	244.681	3.707	30	40	BHEB	
CCCCCCCNCc1ccccc1	43322836	ONCCNQMCFOIMAZ-UHFFFAOYSA-N	205.345	3.747	30	40	BHEB	
Cc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1	3897940	CFQRCOPTFLDDAS-CMDGGOBGSA-N	226.275	3.793	30	40	BHEB	
CCCCC/C=C\B1OC(C)(C)C(C)(C)O1	199493436	XHEDFAYNMNXKGM-KHPPLWFESA-N	224.153	3.754	30	40	BHEB	
CC(C)=CC(=O)c1c[nH]c2cc(Cl)ccc12	199735325	ZIAIMCIKLLPSSK-UHFFFAOYSA-N	233.698	3.970	30	40	BHEB	
O=C1CCCCC/C1=C\c1ccc(F)cc1	1651686	NVTCGYVILCVZMN-ZRDIBKRKSA-N	218.271	3.742	30	40	BHEB	
O=C1CCCC/C1=C/C=C\c1ccccc1	31719471	XFFXAUBIJLXWQS-GLIXKQAWSA-N	212.292	3.769	30	40	BHEB	
CCCCCCCCCCCC[C@@H](N)CO	100924901	FXOSSJKGHKYGAB-CQSZACIVSA-N	229.408	3.617	30	40	BHEB	
CC(C)c1ccc(/N=C/c2cccn2C)cc1	409101051	PAHQZGRNDGLURN-LFIBNONCSA-N	226.323	3.899	30	40	BHEB	
Cc1sc(-n2c(C)ccc2C)c(C#N)c1C	531614	WDYUNUCVUSFZSB-UHFFFAOYSA-N	230.336	3.644	30	40	BHEB	
O=C1CCCCC/C1=C\Nc1ccc(F)cc1	6251389	GRJFJCGFBPAZOU-ZHACJKMWSA-N	233.286	3.655	30	40	BHEB	
CCCCC#Cc1cccc(NC(=O)C2CC2)c1	4092925	DSKIHQBCBWYDSX-UHFFFAOYSA-N	241.334	3.577	30	40	BHEB	
Cc1ccc(/N=C/c2nc3ccccc3n2C)cc1	4550615	FCMSMHKUFDVQNE-GZTJUZNOSA-N	249.317	3.632	30	40	BHEB	
C=C(Br)CCc1cc(F)ccc1F	71795277	FKOCCRTYVKDXHU-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
CC(=O)/C=C\C=C(\C)[C@H]1C[C@@H](C)C1(C)C	104368096	ZVDLDMGPRHGZMN-YXSGFKGXSA-N	206.329	3.760	30	40	BHEB	
CCCCCCCC[C@H](C)CC(=O)O	2530733	SHTJBHFHMAKAPT-NSHDSACASA-N	200.322	3.848	30	40	BHEB	in-vitro
CCCC(=O)/C=C/c1c(C)[nH]c2ccccc12	16953077	XUNWPIMZQWCLJS-MDZDMXLPSA-N	227.307	3.859	30	40	BHEB	
Cc1c(/C=N\c2cccnc2)c2ccccc2n1C	408850041	DKBMNHJHVWZBQV-WQRHYEAKSA-N	249.317	3.632	30	40	BHEB	
CN(CCCC#N)Cc1csc2ccccc12	51853499	MDJKRVBUWKXVEZ-UHFFFAOYSA-N	244.363	3.637	30	40	BHEB	
CCc1cc(C)n(Cc2ccc(C)cc2)c1C#N	78405350	PRZMHFATPXBNAP-UHFFFAOYSA-N	238.334	3.587	30	40	BHEB	
O/N=C1\C=C/C(=C/c2ccccc2)c2ccccc21	104223747	KNWPOIRDTSLMJS-QBTFKDRQSA-N	247.297	3.975	30	40	BHEB	
CC[C@H](C)n1c(C#N)ccc1Cc1ccccc1	226027612	QGPACYACNBSJFI-ZDUSSCGKSA-N	238.334	3.922	30	40	BHEB	
O=C(/C=C/c1cccc(F)c1)c1ccccc1	4317034	HMPMIRDTAXRDAQ-MDZDMXLPSA-N	226.250	3.722	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(C)c(C)c1	95633593	SYHQCDGBFJAEOF-DYVFJYSZSA-N	244.378	3.842	30	40	BHEB	
CCC1=C2C(=O)CCCC2=Nc2ccccc2N1	100668937	WJRLFMAKMWBQQZ-UHFFFAOYSA-N	240.306	3.602	30	40	BHEB	
Cc1nc(S[C@H](C)C#N)n(C2CCCC2)c1C	40463021	VKJWSOLVCGMISY-SECBINFHSA-N	249.383	3.619	30	40	BHEB	
CC[P+]1(c2ccccc2)[C@H](C)CC[C@H]1C	104314291	OAJGKTZVDDAELQ-CHWSQXEVSA-N	221.304	3.920	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@@H](C)C2=O)cc1	409178704	LXHXZUYPZGUFKQ-YGYTWAPGSA-N	229.323	3.680	30	40	BHEB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](c1cncc(C#N)c1)C2	504640667	QOOXVWGTJOJBCK-DZKIICNBSA-N	240.350	3.883	30	40	BHEB	
CCCCCCC(=O)/C=C/c1cccc(O)c1	1565248	VHDCFLKVSUAWNU-ZHACJKMWSA-N	232.323	3.945	30	40	BHEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccco1	71924270	DSWLLQZGSLGKPU-VOTSOKGWSA-N	232.666	3.829	30	40	BHEB	
CC/C(=N\O)[C@H]1C[C@]2(C)CC[C@@H]1C2(C)C	100363153	SXFVEWCGZCOGMN-RCIVHAEXSA-N	209.333	3.689	30	40	BHEB	
CCc1ccc(/N=C\c2cccc(O)c2)cc1	409200792	JAGGNWJSJJZPHG-WJDWOHSUSA-N	225.291	3.705	30	40	BHEB	
Cc1ccc2[nH]c3c(c2c1)CCCC[C@@H]3C#N	499846	QVROILQNDUZVMF-LLVKDONJSA-N	224.307	3.810	30	40	BHEB	
Cc1ccsc1/C=N/c1cccc([N+](=O)[O-])c1	96004	ODIGUMXKNCMWMF-MDWZMJQESA-N	246.291	3.715	30	40	BHEB	
CCCCCCCCCC[C@@H]1COC[C@H](C)N1	100217674	CUFOZPDPAQJDTM-LSDHHAIUSA-N	241.419	3.894	30	40	BHEB	
C=CCCCCCCCCc1nnc(S)[nH]1	5828747	LYHBBFWSTRLHKB-UHFFFAOYSA-N	239.388	3.553	30	40	BHEB	
Cc1cc(Cl)ccc1-n1c(C)cc(C#N)c1C	32101914	GJILAUVFBNZDPQ-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
N#CCC(=O)c1ccc(C2CCCCC2)cc1	113704473	REQZDGMWROEVRH-UHFFFAOYSA-N	227.307	3.831	30	40	BHEB	
CSc1ccc(/C=[N+](/[O-])c2ccccc2)cc1	1798835	QNPNXVSYXSAVOS-RVDMUPIBSA-N	243.331	3.669	30	40	BHEB	
N#C[C@@H]1CC(c2ccccc2)=N[C@@H]1c1ccccc1	5046017	WJQQITMUIRDYKK-DOTOQJQBSA-N	246.313	3.760	30	40	BHEB	
C(#C[C@H]1Nc2ccccc2S1)c1ccccc1	5338306	AJOPOWNBBNZHMX-HNNXBMFYSA-N	237.327	3.582	30	40	BHEB	
Cc1ccc(Br)cc1N=[N+]=[N-]	37369283	JISMHGZWROBDKC-UHFFFAOYSA-N	212.050	3.699	30	40	BHEB	
C#Cc1cc(Cl)c(Cl)cc1Cl	62605409	FKWVRIJMTBOIHP-UHFFFAOYSA-N	205.471	3.628	30	40	BHEB	
C/C(=N\c1ccc(C)cc1)c1ccc(O)cc1O	360859	ZDJHSUJWZSRHBN-LFIBNONCSA-N	241.290	3.547	30	40	BHEB	
CCCC/N=C/c1c(F)cccc1Cl	38293457	GHSRWLBYKQPZRL-RIYZIHGNSA-N	213.683	3.698	30	40	BHEB	
Cc1cc(C)c(C#CC(C)(C)Cl)cc1C	95633878	SBUQDWSAXMRIFN-UHFFFAOYSA-N	220.743	3.981	30	40	BHEB	
[O-][N+](=C/C=C/c1ccccc1)c1ccccc1	104137009	DGGUHHKIBNARMK-DOSQDUBCSA-N	223.275	3.613	30	40	BHEB	
CC(C)(C)C1CCC(=NOC(=O)C2CC2)CC1	1386238	RQLGGSXDGJSIQU-UHFFFAOYSA-N	237.343	3.532	30	40	BHEB	
CCCCCCCC(=O)OCc1ccco1	1850468	JNIWCVWKECYDSV-UHFFFAOYSA-N	224.300	3.683	30	40	BHEB	endogenous,in-man
N#Cc1ccnc(Oc2ccc3ccccc3c2)c1	19804647	WYRUJQRKFUQDDM-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
N#CC1(c2ccc(-c3ccccc3)cc2)CC1	84488165	XEVZEABICZWQBJ-UHFFFAOYSA-N	219.287	3.909	30	40	BHEB	
Cc1ccc(/N=C\c2cccn2C)cc1Cl	409094673	FWSXCZZYIUYTQO-DHDCSXOGSA-N	232.714	3.738	30	40	BHEB	
C=C(COc1ccc(OC)cc1)C(C)(C)C	1556256	NPYCUBJPNIFWKM-UHFFFAOYSA-N	220.312	3.676	30	40	BHEB	
CCCCCCCC/C=C/COC(C)=O	2384568	WITKTXDMHHYCJB-ZHACJKMWSA-N	212.333	3.856	30	40	BHEB	
N#CCCCCOc1ccc(F)cc1Cl	42214156	BDADZMHKDICUPI-UHFFFAOYSA-N	227.666	3.552	30	40	BHEB	
C/C(=N\Nc1ccccc1)c1cc(C)ccc1O	5541866	YVWGWOAZVZHVKQ-FOWTUZBSSA-N	240.306	3.537	30	40	BHEB	
O/N=C(\Nc1ccccc1Cl)c1ccccc1	5899076	SXBSIEAYPWTOOY-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
CC(C)c1ccc2ncc(C#N)c(Cl)c2c1	16697602	LQJYCFMDNCQQLL-UHFFFAOYSA-N	230.698	3.883	30	40	BHEB	in-vitro
C=CCCCOc1cccc(Br)c1	35785261	IYYDLYRVOQTZME-UHFFFAOYSA-N	241.128	3.794	30	40	BHEB	
CC(C)(C)c1ccc(C#CC2(O)CCCC2)cc1	95631495	BYSMDJNDYIHFIF-UHFFFAOYSA-N	242.362	3.641	30	40	BHEB	
CC[C@@H](C#N)C12CC3CC(CC(C3)C1)C2	4418989	QWAPSBIAZLRAMV-PRTVBDMESA-N	203.329	3.753	30	40	BHEB	
CC1=CC(=O)C(O)=C/C1=C/C=C/c1ccccc1	17062743	XJPQXWBSQSQSNG-AYPDRCFHSA-N	238.286	3.597	30	40	BHEB	
N#Cc1ccc(/C=C/c2ccccc2C#N)cc1	77027096	FVENBNYAMBDRRJ-MDZDMXLPSA-N	230.270	3.600	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(F)ccc1C	95632386	GFBVZWRTHANYMO-WBMJQRKESA-N	248.341	3.673	30	40	BHEB	
Fc1ccc(/N=C/c2cccs2)c(F)c1	5770482	VCKLFXNPBBDDIR-VGOFMYFVSA-N	223.247	3.777	30	40	BHEB	
C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]21C[C@H]1O[C@]31C	100045330	HZRFVTRTTXBHSE-QANKYFMGSA-N	220.356	3.626	30	40	BHEB	
CCCCCCCCSCCCC(=O)O	1600675	GUDSRDGLYIGGNX-UHFFFAOYSA-N	232.389	3.945	30	40	BHEB	
C=C(C)Cc1ccc(OCCCC)cc1	43502374	FBFYIALBNKAYKA-UHFFFAOYSA-N	204.313	3.984	30	40	BHEB	
Cc1cc(S[C@@H](C)C#N)nc2ccccc12	57745562	ITAGFEFEFYXOSU-JTQLQIEISA-N	228.320	3.547	30	40	BHEB	
CCCCCCCC(=O)Nc1cc(N)ccc1C	59082169	BMCQPUSMMXBYFY-UHFFFAOYSA-N	248.370	3.876	30	40	BHEB	
CCCC[C@@H](O)C#Cc1cc(Cl)ccc1C	95631762	UIOMTQSKNLRBGS-CQSZACIVSA-N	236.742	3.551	30	40	BHEB	
CCCCCCCC(=O)O[C@H](C)CC	1608550	YLQZZVGQNWNEFP-LLVKDONJSA-N	200.322	3.689	30	40	BHEB	
Cc1ccc(/C=N/Nc2nc(C)c(C)s2)cc1	14257495	AXXRJXIQEGMQAC-RIYZIHGNSA-N	245.351	3.514	30	40	BHEB	
C=CCc1ccc(OCC(C)C)cc1C	95739681	KVVWOJPOONXADN-UHFFFAOYSA-N	204.313	3.758	30	40	BHEB	
CCCCCCCCCn1ccc([N+](=O)[O-])n1	100412132	DUHDLJPSTRVXSR-UHFFFAOYSA-N	239.319	3.542	30	40	BHEB	
Cc1ccc(Cl)cc1C#C[Si](C)(C)C	238484372	FHZBCKBYLQAGFI-UHFFFAOYSA-N	222.791	3.877	30	40	BHEB	
CCCCCCC[C@]1(C)OCC[C@H](C)O1	1678010	IZDNIVMSNOUNDM-QWHCGFSZSA-N	214.349	3.889	30	40	BHEB	
C=CCc1c(C)[nH]c2ccc(OC)cc2c1=S	5687699	CMJFQZCDMKSRII-UHFFFAOYSA-N	245.347	3.943	30	40	BHEB	
N#Cc1ccc(Oc2ccc(F)c(F)c2)cc1	35238079	FSYIQHZYGWWBDU-UHFFFAOYSA-N	231.201	3.629	30	40	BHEB	in-vitro
C[C@@H](/N=C/c1ccccc1O)c1ccc(F)cc1	57411808	GVUNSIPDYJGCQY-JDAJCMJVSA-N	243.281	3.711	30	40	BHEB	
O=C(/C=C/C=C\c1ccccc1)c1ccco1	13143005	WGZYMAVQZOPSBA-DHPVUTNOSA-N	224.259	3.732	30	40	BHEB	
COc1ccc(/C(C)=N/Nc2ccccc2)cc1	16661221	GBWYSVKAUZHKNN-FOWTUZBSSA-N	240.306	3.531	30	40	BHEB	
Cc1ccc([C@@H]2CC(=O)C=C(Cl)C2)cc1	22126749	LUUAEZXPHOCLDZ-NSHDSACASA-N	220.699	3.564	30	40	BHEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1SCc1ccccc1	100965174	ZIRBAGSCXHQBQU-OZJSVWTGSA-N	247.363	3.549	30	40	BHEB	
CCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	102403199	WPWKRTTVSJZWBF-MGPQQGTHSA-N	237.387	3.509	30	40	BHEB	
Cc1ccc(/C=C2\CCc3ccccc3C2=O)o1	102636	HRKPUHUKOZJCBJ-JLHYYAGUSA-N	238.286	3.801	30	40	BHEB	
CN(C)/C=N/c1c2ccccc2nc2ccccc12	18143940	YXOSAKBHMGRAAV-GZTJUZNOSA-N	249.317	3.609	30	40	BHEB	
N#CCCCCN1CCC[C@@]2(CC=CCC2)C1	71907882	HQIDNCZZAKDBRL-HNNXBMFYSA-N	232.371	3.503	30	40	BHEB	
CCCCCCCNCc1ccc(OC)cc1	100027149	WFJHSSNSGOGRPM-UHFFFAOYSA-N	235.371	3.755	30	40	BHEB	
Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)o1	65532	GNQBJYJFJWUGIT-RIYZIHGNSA-N	244.250	3.555	30	40	BHEB	
C=CCc1ccc(OCCCC)c(F)c1	95730443	IDCBDSAVQTXWEV-UHFFFAOYSA-N	208.276	3.733	30	40	BHEB	
C/C=C/C(=O)c1ccc(Cl)c(Cl)c1	95916649	GCYDKYIQCAGCIL-NSCUHMNNSA-N	215.079	3.752	30	40	BHEB	
Cc1ccc(/C=C\B2OC(C)(C)C(C)(C)O2)cc1	170028773	HHBWKASJNTZJLB-KHPPLWFESA-N	244.143	3.640	30	40	BHEB	
Cc1cccc(N/C=C/C(=O)C(C)(C)C)c1	409108972	ZAVZSXBZRQYBEY-CMDGGOBGSA-N	217.312	3.536	30	40	BHEB	
CN(C)c1ccc(/C=C/c2ccc(C#N)cc2)cc1	1504317	HELBVOVIIVIHNT-ONEGZZNKSA-N	248.329	3.795	30	40	BHEB	
C=C(C)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@]2(C)C1	4521742	WTOYNNBCKUYIKC-ZOWXZIJZSA-N	218.340	3.904	30	40	BHEB	endogenous,in-man
Cc1ccc(/C=C2/Oc3ccccc3C2=O)cc1	39959503	GMCTULLKJXDQBT-XNTDXEJSSA-N	236.270	3.611	30	40	BHEB	
Cc1ccccc1-c1ccnc(Cl)c1C#N	41250397	PGMSMHLTSPUQRD-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
O=C1C=C(c2ccccc2)C(c2ccccc2)=C1	1718651	XICDBYFHENQNGT-UHFFFAOYSA-N	232.282	3.736	30	40	BHEB	
O/N=C(\Cl)c1cccc(Oc2ccccc2)c1	206731151	PXFHHUXQZMZHMX-SQFISAMPSA-N	247.681	3.854	30	40	BHEB	
CCCCCCCCS(=O)(=O)CCCC	1595574	BBNILNUVDMZIQA-UHFFFAOYSA-N	234.405	3.562	30	40	BHEB	
C=C(CCC#N)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O	2512383	RVBKTOCMDDHDAM-KBPBESRZSA-N	233.355	3.878	30	40	BHEB	
C=C(C)[C@@H]1CC[C@H](C)N[C@@H]1c1ccccc1	12660131	CKCFIDBXBOJKMO-AEGPPILISA-N	215.340	3.692	30	40	BHEB	biogenic
N#Cc1cc(Cl)c(Cl)c(Cl)c1	33505847	YLMCXFMAQAAAOP-UHFFFAOYSA-N	206.459	3.518	30	40	BHEB	
C=CCCCCCCC(OCC)OCC	43503253	UBSMEFJKOPFZJR-UHFFFAOYSA-N	214.349	3.912	30	40	BHEB	
F/C(=C\C(F)(F)F)C(F)(F)C(F)(F)F	100045129	MZPZBRBIEBBNIA-UPHRSURJSA-N	232.045	3.600	30	40	BHEB	
N#Cc1ccc2cc3ccccc3cc2c1	31879700	XOYSEKDQVVSNNB-UHFFFAOYSA-N	203.244	3.865	30	40	BHEB	
Cc1ccc(/N=C\c2ccc(F)cc2)cc1	100138506	NTPHQAYXOKEVIQ-YBEGLDIGSA-N	213.255	3.885	30	40	BHEB	
CCCN(CC#Cc1ccc(C)cc1C)CCC	95633535	CJLROQFRJROMAO-UHFFFAOYSA-N	243.394	3.777	30	40	BHEB	
O/N=C\c1ccc(-c2ccc(F)c(Cl)c2)o1	138723661	JDGKUMRUJZRBBG-NSIKDUERSA-N	239.633	3.547	30	40	BHEB	
C=C(C)C(=O)c1cccc(F)c1C(F)(F)F	309191469	OGISYHCRPOJWEN-UHFFFAOYSA-N	232.176	3.603	30	40	BHEB	
CC[C@@H](C(=O)c1ccccc1C#N)c1ccccc1	575361784	HLOGKUYJPGFNDK-OAHLLOKOSA-N	249.313	3.935	30	40	BHEB	
Cc1cccc(/C=C/C(=O)c2ccsc2)c1	75149034	YHDUEVFHFFKWCP-AATRIKPKSA-N	228.316	3.953	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(C)cc(C)c1	95633034	IALZCXBVFCAXSS-DYVFJYSZSA-N	244.378	3.842	30	40	BHEB	
CC(C)=CC(=O)c1cccc(Cl)c1C	220273568	YSVPDVMPEAVEMR-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C[C@H](C#N)Oc1ccc(-c2ccc(C#N)cc2)cc1	5406835	KCIKWYDCGQMANM-GFCCVEGCSA-N	248.285	3.516	30	40	BHEB	
N#Cc1c(Cl)nc2ccccc2c1N=[N+]=[N-]	16958648	UKMDXJYEEGIRAQ-UHFFFAOYSA-N	229.630	3.702	30	40	BHEB	
C=C(COc1ccccc1)COc1ccccc1	34165274	GDISIRAHGJJMDA-UHFFFAOYSA-N	240.302	3.701	30	40	BHEB	
Cc1cc(/N=C\c2ccccc2O)ccc1F	44835739	SJLQVWCRYZASLY-SXGWCWSVSA-N	229.254	3.590	30	40	BHEB	
C=C(Cl)Cc1cc(F)cc(Cl)c1	85650674	DGSXVQMOJARYMB-UHFFFAOYSA-N	205.059	3.774	30	40	BHEB	
C=CCCC(=O)N1CC[C@@H]1c1ccc(Cl)cc1	96426802	VCHPVMBFRISPFS-CYBMUJFWSA-N	249.741	3.580	30	40	BHEB	
CC[C@H](C)n1c(C#N)ccc1CCC(C)C	226024849	VGJPTCZPQDESBV-LBPRGKRZSA-N	218.344	3.919	30	40	BHEB	
CCc1ccccc1N/C=C/C(=O)C(C)(C)C	409107178	QRAULWDLDSXRGL-ZHACJKMWSA-N	231.339	3.790	30	40	BHEB	
CCCCCCCCNC(=O)c1cccs1	2744782	ZHACVTMITDAMOI-UHFFFAOYSA-N	239.384	3.838	30	40	BHEB	
Cc1ccc(Cl)c2cc(C#N)c(Cl)nc12	11985236	PMBFJSVYRZPMFI-UHFFFAOYSA-N	237.089	3.722	30	40	BHEB	
CC1(C)OC(=C/C=N/c2ccccc2)OC1(C)C	13535626	QVPAJWGSOYYFBQ-LFIBNONCSA-N	245.322	3.834	30	40	BHEB	
Fc1ccc(C(F)(F)F)cc1CC(F)(F)F	66330502	PACQMIHUZCLGNX-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
CCCC[C@H](CC)[C@H](O)C#Cc1cccc(F)c1	95632438	KCZRXUZCXHSAFA-GOEBONIOSA-N	248.341	3.755	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(C)ccc1C	95633547	GDGNFSHZMRYVNG-SUMWQHHRSA-N	244.378	3.842	30	40	BHEB	
C=CCC[C@@H](CC)N[C@H](C)c1c(C)noc1C	96477620	VLKRWOCFFUFTAF-ZWNOBZJWSA-N	236.359	3.687	30	40	BHEB	
C=C(Br)Cc1ccccc1Cl	2567462	BJBQDHSUGTZDJK-UHFFFAOYSA-N	231.520	3.791	30	40	BHEB	
O/N=C1/C=C/C(=C\c2ccccc2)c2ccccc21	8659433	KNWPOIRDTSLMJS-MFPADABJSA-N	247.297	3.975	30	40	BHEB	
CC(C)c1cccc(C(C)C)c1NC(=N)C#N	5733777	MLYWMQGNWPKICW-UHFFFAOYSA-N	229.327	3.846	30	40	BHEB	
c1ccc(-c2cc([C@@H]3CO3)c3ccccc3n2)cc1	12940334	QYPDECDZRHCTEF-KRWDZBQOSA-N	247.297	3.973	30	40	BHEB	
C/C(=N/O)C(c1ccccc1)c1ccccc1	104354269	ZQYXETXXJRABGG-VBKFSLOCSA-N	225.291	3.669	30	40	BHEB	
O=[N+]([O-])c1ccc(N/N=C/C2CCCCC2)cc1	5018041	YKTUJYQQMTVDMB-GXDHUFHOSA-N	247.298	3.573	30	40	BHEB	
N#Cc1ccc(C(=O)/C=C/c2ccsc2)cc1	9883088	PEQOWDPLGSMOGI-ZZXKWVIFSA-N	239.299	3.516	30	40	BHEB	
CC[C@H](NCC#N)c1ccc(Cl)c(Cl)c1	13998535	NDSBATIFUSKJCO-NSHDSACASA-N	243.137	3.558	30	40	BHEB	
CCCCCCCC(=O)c1ccccn1	100071106	VGFPXTCFKYJHMO-UHFFFAOYSA-N	205.301	3.625	30	40	BHEB	
Cc1cc2c(cc1C#N)[C@@H](C)CC(C)(C)N2C	223775009	XDRGLHDWTLXCPQ-NSHDSACASA-N	228.339	3.589	30	40	BHEB	
CC(C)c1ccc(N/C=C2/CCCC2=O)cc1	409177374	GAACYEZEZJVULU-RAXLEYEMSA-N	229.323	3.859	30	40	BHEB	
Cc1ccc(NC2(C#N)CCCCC2)cc1	37853809	PVRZMBZAIVEKOY-UHFFFAOYSA-N	214.312	3.633	30	40	BHEB	
CCCCc1ccc(C#C[C@](C)(O)CC)cc1	95633261	HBEOHIJCIBDFTM-MRXNPFEDSA-N	230.351	3.542	30	40	BHEB	
CC/C(=N\O)[C@H]1C[C@@H](C(C)C)CC=C1C	100735749	GWZZSXIPTKSSME-XILWIIGUSA-N	209.333	3.855	30	40	BHEB	
O=C1CCCCC/C1=C\c1cccc(F)c1	1651687	SBGXNYWOLDKUOX-FMIVXFBMSA-N	218.271	3.742	30	40	BHEB	
N#Cc1cccnc1Oc1ccc(F)cc1Cl	37854485	YUJZNHPPUMTNMM-UHFFFAOYSA-N	248.644	3.538	30	40	BHEB	
C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]21C[C@@H]1O[C@@]13C	78272708	HZRFVTRTTXBHSE-DONFBDJXSA-N	220.356	3.626	30	40	BHEB	
N#CCCCCCCC(=O)c1ccc(C#N)cc1	2392801	VKTGAIBPXWVTQT-UHFFFAOYSA-N	240.306	3.605	30	40	BHEB	
CC/C(=N\O)[C@H]1C[C@@]2(C)CC[C@@H]1C2(C)C	4701448	SXFVEWCGZCOGMN-XNBLIRIOSA-N	209.333	3.689	30	40	BHEB	
C=C[C@@H](c1ccccc1)c1cc(OC)ccc1O	5639848	UNBJVQDPIJLBHS-AWEZNQCLSA-N	240.302	3.719	30	40	BHEB	
C=C(C)C(=O)c1c(C)c(C)c(C)c(C)c1C	196698009	MCAOBDGZSGRUCE-UHFFFAOYSA-N	216.324	3.988	30	40	BHEB	
C=C(Cl)Cc1cccc(OC(F)(F)F)c1	710654378	LFZYXKSJOHGEJM-UHFFFAOYSA-N	236.620	3.880	30	40	BHEB	
Oc1ccccc1/C=N/Cc1ccccc1Cl	57411774	SDAYZIWCTFHHKO-MHWRWJLKSA-N	245.709	3.665	30	40	BHEB	
Cc1cc(-n2c(C)cc(C#N)c2C)ccc1Cl	223702176	RHMMKKIGALSWOL-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
CC(C)(COc1cccc(C#N)c1)C(F)(F)F	1083811765	NICLKWFDYROOBM-UHFFFAOYSA-N	243.228	3.526	30	40	BHEB	
O=C1/C(=C/c2cccs2)Cc2ccccc21	4693468	YHECXULPVMYYFC-PKNBQFBNSA-N	226.300	3.571	30	40	BHEB	
C=CCc1ccccc1OCc1ccc(N)cc1	64875571	UBHVNKWTOZQONY-UHFFFAOYSA-N	239.318	3.576	30	40	BHEB	
N#CCCCCOc1ccc(Cl)cc1F	95734185	FFQKZKWKEZDVKV-UHFFFAOYSA-N	227.666	3.552	30	40	BHEB	
N#Cc1cnccc1Oc1cccc2ccccc12	260334082	XLJYYTNFJMARQW-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
C=CC[C@H](NCc1ccco1)c1ccc(C)cc1	300120	LCKYLXSRRAZZBQ-INIZCTEOSA-N	241.334	3.995	30	40	BHEB	
C(=N/Nc1ccncc1)\c1cccc2ccccc12	6829885	QAQMWNUVIGEHRW-LDADJPATSA-N	247.301	3.681	30	40	BHEB	
Cc1cc(C)cc(N/C=C/C(=O)c2ccco2)c1	409182160	IQYRQWMCZJNYPA-AATRIKPKSA-N	241.290	3.705	30	40	BHEB	
C=C[C@@H](C)CC[C@H]1OC(C)(C)OC1(C)C	265521	SINVOSHMYMFFRE-GHMZBOCLSA-N	212.333	3.519	30	40	BHEB	
Cc1ccc([C@H](C#N)[C@@H](C#N)c2ccccc2)cc1	397076	RQIZVXIIBUGSMU-IRXDYDNUSA-N	246.313	3.910	30	40	BHEB	
CCCCCCCCC(=O)N1CCCCC1	1690160	CZWBBMMYTINOOP-UHFFFAOYSA-N	225.376	3.750	30	40	BHEB	
CC(C)=CC(=O)c1ccc(C(C)C)cc1	100220103	XMRNBVBKQAOMMV-UHFFFAOYSA-N	202.297	3.959	30	40	BHEB	
C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CC/C=C(\C)CO	70455028	OJYKYCDSGQGTRJ-INLOORNJSA-N	220.356	3.698	30	40	BHEB	biogenic,in-vitro
CCCCCCCNCc1ccc(C)o1	105807310	VHSBTILOYFZCQO-UHFFFAOYSA-N	209.333	3.648	30	40	BHEB	
CC/C=C\C(F)(F)C(F)(F)C(F)(F)F	388701299	OJGIFDMSTFVZSM-ARJAWSKDSA-N	224.119	3.786	30	40	BHEB	
CC(=O)/C=C/c1sc2ccccc2c1C	162048	WJERVYGWRAEGNK-BQYQJAHWSA-N	216.305	3.812	30	40	BHEB	
C=C(C)C1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C	238604	DAGLQUMYAOZWKG-LMRVLLHPSA-N	236.355	3.544	30	40	BHEB	biogenic
O/N=C/C(=C(/Cl)C(F)(F)F)c1ccccc1	165313	ADLJYFYSDNWAMU-GMLODJKISA-N	249.619	3.659	30	40	BHEB	
C(#Cc1ccccc1)CNC1CCCCCCC1	7523429	YIPONICZAYOZJR-UHFFFAOYSA-N	241.378	3.741	30	40	BHEB	
C=CCO[C@@H](C)c1ccc(Br)cc1	72209997	SZFRQENIVAHBTB-VIFPVBQESA-N	241.128	3.713	30	40	BHEB	
Cc1ccc(C#Cc2ccccc2)cc1C	95633597	BTZVVUISECFRPP-UHFFFAOYSA-N	206.288	3.703	30	40	BHEB	
N#C[C@@H](Nc1ccccc1)[C@H]1C[C@@H]1c1ccccc1	5124698	UPXAEOWVHDGLRP-IXDOHACOSA-N	248.329	3.794	30	40	BHEB	
O=C1CCc2ccccc2[C@H]1/C=N\c1ccccc1	13406356	HMSHNVIAJRJBGE-UWCCDQBKSA-N	249.313	3.688	30	40	BHEB	
CC/C=C(\CCC)[C@@](C#N)(CC)C(=O)OCC	17162207	BVCOTZUXQNPVBI-TZIYXEQSSA-N	237.343	3.606	30	40	BHEB	
N#Cc1cccc(OCc2ccc(Cl)s2)c1	19805095	KITYYWXUROQRBD-UHFFFAOYSA-N	249.722	3.852	30	40	BHEB	
C=CCCc1ccccc1OC(F)(F)F	95631372	KDTTXGPBCOYCNO-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
CCCCCCCCCC(=O)CCN(C)C	100933440	VALJUXLBNMAJDB-UHFFFAOYSA-N	227.392	3.648	30	40	BHEB	
Cc1ccc(S/C(=N\O)C(C)C)cc1	104162710	QQXAJRSQGSNEJU-QXMHVHEDSA-N	209.314	3.531	30	40	BHEB	
c1ccc(NN=C2CCCCCCC2)nc1	6832216	DRJBTHVHMVIZAJ-UHFFFAOYSA-N	217.316	3.594	30	40	BHEB	
C=C(Br)Cc1cc(C)ccc1C	71795104	WPSNVKJFQZJVQU-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
CC1=C(CCC#N)C(=O)[C@H](CCC#N)C(C)(C)C1	5328569	HBQWSHBLCCIKGX-ZDUSSCGKSA-N	244.338	3.526	30	40	BHEB	
Cc1ccc(/N=C/c2ccco2)cc1Cl	5547172	FNHFIKDJAYYGSZ-RIYZIHGNSA-N	219.671	3.992	30	40	BHEB	
C=CCc1ccc(OCC(C)C)c(F)c1	95730448	AKNBBASQUNZXJW-UHFFFAOYSA-N	208.276	3.589	30	40	BHEB	
C=CCSc1ccc(Cl)c(F)c1	95733084	HGGJXYGCMWUFGK-UHFFFAOYSA-N	202.681	3.757	30	40	BHEB	
O=C1C(C2CCCCC2)=C(O)[C@@H]2CCCC[C@H]12	100238338	DFYBCZSXRSGTBE-NEPJUHHUSA-N	234.339	3.768	30	40	BHEB	
Cc1oc(/N=C/c2cccs2)c(C#N)c1C	408918289	INADHISESZWQDP-VGOFMYFVSA-N	230.292	3.580	30	40	BHEB	
O=C(/C=C/C=C/c1ccccc1)c1ccco1	1568776	WGZYMAVQZOPSBA-LUZURFALSA-N	224.259	3.732	30	40	BHEB	
CCCCC#Cc1c(C=O)c2ccccc2n1C	5261138	JXYHIEVLIOGDMU-UHFFFAOYSA-N	239.318	3.533	30	40	BHEB	
Cc1ccc(/C=C/C(=O)c2ccccc2)s1	5417675	UYUZTWAUXXENAV-MDZDMXLPSA-N	228.316	3.953	30	40	BHEB	
COc1ccccc1/C=C\C(=O)c1ccccc1	15924509	ZWTRSTWJBWJEFR-QXMHVHEDSA-N	238.286	3.591	30	40	BHEB	
Cc1cc(C#CC2(O)CCCCC2)ccc1Cl	95631662	DEQDWAPHEFDFMI-UHFFFAOYSA-N	248.753	3.695	30	40	BHEB	
Cc1ccc(S[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)cc1	100945451	QUBSBJRXJKQTNX-PEWPNZIQSA-N	247.363	3.716	30	40	BHEB	
CSC(=NC#N)Sc1c(C)cccc1C	256080951	RHEHLHMJKOWAAM-UHFFFAOYSA-N	236.365	3.596	30	40	BHEB	
C[C@@](C#N)(Nc1ccccc1)c1ccc(F)cc1	163426	UKJUXHHRZMJXAA-HNNXBMFYSA-N	240.281	3.677	30	40	BHEB	
Cc1cccc(/N=C\c2ccccc2O)c1C	102821570	CGAZQAQAVMZWCB-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
COc1ccc(C)cc1N/C=C/C(=O)C(C)(C)C	409105556	LAXSBPGOHLXDGM-CMDGGOBGSA-N	247.338	3.544	30	40	BHEB	
C=C1N(CCC)c2ccccc2C1(C)C	4774848	BBGIICUNOOMRBP-UHFFFAOYSA-N	201.313	3.708	30	40	BHEB	
Cc1cc(N/C=C2\CCC[C@H](C)C2=O)ccc1F	6281173	QXMUPDBEIQDNDG-LZAIMSLLSA-N	247.313	3.819	30	40	BHEB	
CCCCCCCC(=O)N1C[C@H](C)C[C@@H](C)C1	97941749	OLVBURAPRRNHHN-ZIAGYGMSSA-N	239.403	3.851	30	40	BHEB	
CC(=O)/C=C/C=C(/C)[C@H]1C[C@@H](C)C1(C)C	4705598	ZVDLDMGPRHGZMN-GIOXMVKKSA-N	206.329	3.760	30	40	BHEB	
C=C(C)[C@H]1CCC2=CC3=C(CCCC3=O)O[C@H]2C1	26897556	AQOQNIQJCRXKJG-ZBEGNZNMSA-N	244.334	3.695	30	40	BHEB	
COc1ccc(Cl)cc1C#C[Si](C)(C)C	203701092	BBXLVLXDNHJFDB-UHFFFAOYSA-N	238.790	3.578	30	40	BHEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(F)cc1	145543	MPCQIKVOULPDRF-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
Oc1ccccc1/N=C/c1ccc(Cl)s1	1095156	CHOCBINTQQIRDJ-NTUHNPAUSA-N	237.711	3.858	30	40	BHEB	
N#Cc1ccc(CN2CCCc3ccccc32)cc1	6792851	DSGBPYOVCRIEER-UHFFFAOYSA-N	248.329	3.511	30	40	BHEB	
C=C(Br)Cc1ccc(CC)cc1	63339335	HESDTIBRUAOHSR-UHFFFAOYSA-N	225.129	3.700	30	40	BHEB	
C=C(C)Cc1ccccc1C(F)(F)F	71795167	XSGPKYYXGMBTSN-UHFFFAOYSA-N	200.203	3.824	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1cc(F)cc(F)c1	216272091	MQWBLYQZUCZMBR-VOTSOKGWSA-N	244.240	3.861	30	40	BHEB	
CCCCCCCCC1O[C@@H](C)[C@H](C)O1	1584060	PPQQCUYSNPLHBU-RYUDHWBXSA-N	214.349	3.887	30	40	BHEB	
N#Cc1ccc2nc(-c3ccccc3)sc2c1	35075930	OSLKGJNXFWBLKQ-UHFFFAOYSA-N	236.299	3.835	30	40	BHEB	
N#CCc1ccc(Br)c2ccccc12	59163277	FGLQUWFJASFZEZ-UHFFFAOYSA-N	246.107	3.668	30	40	BHEB	
Cc1cccc(/C=N/c2cc(C)ccc2O)c1	357318	QFAHNPMQMRLXKF-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
C=C(Cl)[C@@](F)(OC(F)(F)F)C(F)(F)F	2530826	HDIYAKAUYPORQI-GSVOUGTGSA-N	246.509	3.503	30	40	BHEB	
N#CC12C3c4ccccc4[C@@H]1[C@@H]2c1ccccc13	44143907	JZJQJLVJVGTBFE-HPZPOOBXSA-N	229.282	3.536	30	40	BHEB	
CC(=O)C1=C(C)[C@@H]2C=C(C(F)(F)F)C=C2C=C1	66324826	UTRAMXSRECJXJP-LBPRGKRZSA-N	240.224	3.507	30	40	BHEB	
CC(=O)/C=C(/C)Nc1ccc2ccccc2c1	100667668	UVDQODWGRZEDQC-LUAWRHEFSA-N	225.291	3.745	30	40	BHEB	
C=C(C)C(=O)c1cc(F)cc(C(F)(F)F)c1	381384058	LMCZWTPWCGBZHC-UHFFFAOYSA-N	232.176	3.603	30	40	BHEB	
N#Cc1cccc(NCc2ccc(Cl)cc2)c1	19921897	DUXCUOKODZVGIP-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	in-vitro
N#CCCCCCOc1cccc(Cl)c1F	95734091	CUDXOMSBKUVTDG-UHFFFAOYSA-N	241.693	3.942	30	40	BHEB	
Cc1ccc(-c2scc(C)c2C#N)cc1	478627	KBPCJOUIRGEBCW-UHFFFAOYSA-N	213.305	3.904	30	40	BHEB	
O=C1/C(=C/c2ccc(F)cc2)Cc2ccccc21	12368771	ZCVDRPALEOGSAS-UKTHLTGXSA-N	238.261	3.648	30	40	BHEB	
C/C(=N\c1ccccc1)c1cccs1	13468087	PTTOCOGNGIXZRZ-JLHYYAGUSA-N	201.294	3.889	30	40	BHEB	
Cc1cc(C#C[Si](C)(C)C)ccc1Cl	238476405	CCNUQIYIBBFUIE-UHFFFAOYSA-N	222.791	3.877	30	40	BHEB	
C(=N/Nc1nc2ccccc2[nH]1)\C1CCCCC1	5070903	SMWMWPMXBMSTCX-XNTDXEJSSA-N	242.326	3.541	30	40	BHEB	
N#CCCCCC(=O)c1cccc(Cl)c1	2392810	FUQKXHMKAPIHIB-UHFFFAOYSA-N	221.687	3.607	30	40	BHEB	
N#CCCCCC(=O)c1ccccc1Cl	2392818	FTMNNIPBDCQARI-UHFFFAOYSA-N	221.687	3.607	30	40	BHEB	
CCOc1c(Cl)cc(C(C)(C)C)cc1C#N	225292017	RRKIALHHNRSTCO-UHFFFAOYSA-N	237.730	3.908	30	40	BHEB	
C=CCC(C)(C)N[C@H](C)c1ccccc1	4652826	SGICGFCXVLUXJJ-GFCCVEGCSA-N	203.329	3.692	30	40	BHEB	
Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1	13115222	LWYZNGZJCVEAON-OVCLIPMQSA-N	248.713	3.556	30	40	BHEB	
C=CCCCCN[C@@H](C)c1ccccc1	199531947	UMUQFFFTUZWKQI-ZDUSSCGKSA-N	203.329	3.694	30	40	BHEB	
CCO/C=C/C(=O)c1cc(Cl)ccc1Cl	82545896	LHUILCLXUBNEDV-AATRIKPKSA-N	245.105	3.726	30	40	BHEB	
C=C(Br)CCc1cc(F)ccc1C	953048491	YDMHNBHSGKGGIY-UHFFFAOYSA-N	243.119	3.975	30	40	BHEB	
CCc1cc(C)n(Cc2ccccc2C)c1C#N	78405343	SJXGGEYILHITBA-UHFFFAOYSA-N	238.334	3.587	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(C)cc1C	95633501	XTCTWFHECLYFIO-SUMWQHHRSA-N	244.378	3.842	30	40	BHEB	
CCCn1c(C#N)ccc1CCc1ccccc1	226028309	WYBILSLRRVAFEL-UHFFFAOYSA-N	238.334	3.555	30	40	BHEB	
CCCCC[C@H](O)C#Cc1cccc(C)c1C	95632028	BSRUZGAYQYZYSL-INIZCTEOSA-N	230.351	3.596	30	40	BHEB	
CC(C)CC#Cc1ccc(Cl)c(F)c1	95633398	YHRRSAZIHWLNJK-UHFFFAOYSA-N	210.679	3.877	30	40	BHEB	
CCN(CC)/C(Cc1ccccc1)=N/C(C)(C)C	104210631	OMVZWKLHBQWTOV-BMRADRMJSA-N	246.398	3.768	30	40	BHEB	
O=C1CCc2ccccc2[C@@H]1C=Nc1ccccc1	245239300	HMSHNVIAJRJBGE-INIZCTEOSA-N	249.313	3.688	30	40	BHEB	
Cc1ncsc1-c1ccc(C#N)cc1Cl	642882865	GBERAPYRKCEODQ-UHFFFAOYSA-N	234.711	3.644	30	40	BHEB	
C=CCc1ccccc1OCCCCC	95730581	FORXDSRYGCTHEL-UHFFFAOYSA-N	204.313	3.984	30	40	BHEB	
C[Si](C)(C)C#Cc1ccc(OCC2CC2)cc1	201786059	FAMUBQYHKHATDH-UHFFFAOYSA-N	244.410	3.704	30	40	BHEB	
C=C(C)COc1cc(C(=O)O)cc2sccc12	72228331	YZAVSWXZWLUIHO-UHFFFAOYSA-N	248.303	3.554	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)nc2)o1	79014624	ADJWMUHVMJPZKM-HWKANZROSA-N	247.681	3.533	30	40	BHEB	
CC1=CC(=O)C[C@H](C)[C@H]2C[C@H](C(C)C)C[C@H]12	4995192	BHLQDWIOQKXOPZ-CTHBEMJXSA-N	220.356	3.840	30	40	BHEB	
Cc1cc(C)c2nc(Cl)c(CC#N)cc2c1	11985276	QCXRLQFIUZHFOE-UHFFFAOYSA-N	230.698	3.571	30	40	BHEB	
Fc1ccc(C=Nc2ccc(F)cc2)cc1	12405244	FRNJXANITCYEMD-UHFFFAOYSA-N	217.218	3.715	30	40	BHEB	
Clc1ccc(C#CC2CC2)cc1Cl	95633474	NJYDYEYSAPTBAU-UHFFFAOYSA-N	211.091	3.755	30	40	BHEB	
C=CCCC(=O)c1ccccc1C(F)(F)F	168414224	AAXLNNVQSHIMAW-UHFFFAOYSA-N	228.213	3.854	30	40	BHEB	
Cc1ccc(C#C[Si](C)(C)C)c(C)c1	215737131	YWLGNMOYFLWPIE-UHFFFAOYSA-N	202.373	3.532	30	40	BHEB	
N#Cc1ccc2[nH]c(-c3ccccc3)cc2c1	1517755	IYFJGCSGRAMZRA-UHFFFAOYSA-N	218.259	3.707	30	40	BHEB	
N#Cc1ccc(Nc2ccc(Cl)cc2)c(N)c1	35674568	OTHPMQNAJSSADS-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
O/N=C\c1c2ccccc2cc2ccccc12	8614848	HLGMTCSSRBPNOQ-YBEGLDIGSA-N	221.259	3.801	30	40	BHEB	
CCCCCCCCCCCC[C@@H](O)CN	100235942	HKGKYUVCADNOOC-CQSZACIVSA-N	229.408	3.617	30	40	BHEB	
CCCC[C@H](CC)C(=O)c1ccccc1C#N	575361856	NWWFBRQWDIRZOI-LBPRGKRZSA-N	229.323	3.957	30	40	BHEB	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	2083321	NVEQFIOZRFFVFW-GUIRCDHDSA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
O/N=C1\[C@H]2CCC[C@@H]1CC=C2c1ccccc1	5030025	DJWAKEWVSIKTCV-OBWZAWMFSA-N	227.307	3.720	30	40	BHEB	
C=CCc1cc(F)cc(C(F)(F)F)c1	95631382	NFFIAPBZMSNNEL-UHFFFAOYSA-N	204.166	3.573	30	40	BHEB	
ON=Cc1c2ccccc2cc2ccccc12	254571834	HLGMTCSSRBPNOQ-UHFFFAOYSA-N	221.259	3.801	30	40	BHEB	
Cc1cc(C)cc(N/C=C2/CCCCC2=O)c1	409097547	IYIIQOOVOUCERZ-RAXLEYEMSA-N	229.323	3.742	30	40	BHEB	
C=CCCC(=O)c1ccccc1OC(F)(F)F	575359244	YBUQULFVFBXHHI-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
CCCCCCCCC#CCCCC(=O)O	28539337	RHOQRBVFJSAQTR-UHFFFAOYSA-N	224.344	3.995	30	40	BHEB	biogenic,in-vitro
CC/C(Cl)=N/OC(=O)Nc1cccc(C)c1	100228937	JGPWWGMDKXTHGC-UVTDQMKNSA-N	240.690	3.506	30	40	BHEB	
C[C@H]1CC[P@+](C)(Cc2ccccc2)C1	104272518	MAZRHLSJOVXBDG-JSGCOSHPSA-N	207.277	3.874	30	40	BHEB	
CCn1c(C)cc(/C=N/Nc2ccccc2)c1C	409091936	VZJTYBPAMSDSPE-LFIBNONCSA-N	241.338	3.571	30	40	BHEB	
C#CCOc1cccc(/C=N\c2ccccc2C)c1	409212639	RQSIDQGWPHHWST-AQTBWJFISA-N	249.313	3.758	30	40	BHEB	
CCCC/C(C)=N/NC(=S)Nc1ccccc1	4092189	NBWWXJJUSBRRBG-RVDMUPIBSA-N	249.383	3.539	30	40	BHEB	
CC1=CC(=O)C[C@H](C)[C@H]2CC(=C(C)C)C[C@H]12	5105931	BVZZQXFBJGQDRK-NILFDRSVSA-N	218.340	3.904	30	40	BHEB	biogenic
Cc1ccc(CCC(=O)c2ccc(C#N)cc2)cc1	2516434	YLJADAJAHOTNPH-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
C/C(=N\O)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1	4084768	DIRRYKFZMWOFDR-BNQVXVOMSA-N	217.312	3.764	30	40	BHEB	
O=C(/C=C(\O)c1cccs1)c1ccccc1	103713055	LIPCTRODHQYJNI-XFXZXTDPSA-N	230.288	3.530	30	40	BHEB	
CCCCCCCn1c(C=O)nc2ccccc21	100837185	KXVDYLSCUQGJCU-UHFFFAOYSA-N	244.338	3.819	30	40	BHEB	
C=C(C)C(=O)c1cc(Cl)ccc1Cl	169176286	DRSODRGKVAKXCE-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
Cc1ccsc1C=Nc1ccc(Cl)cn1	245229266	SCZQIMGVVBLAKV-UHFFFAOYSA-N	236.727	3.856	30	40	BHEB	
Cn1cccc1/C=N/c1ccc(F)c(Cl)c1	409103489	WTIXSMXQSTXTEM-OVCLIPMQSA-N	236.677	3.568	30	40	BHEB	
Cc1cccc(N/N=C/c2ccc(F)c(F)c2)c1	4925657	KDIMSGDOKFLGFA-RQZCQDPDSA-N	246.260	3.719	30	40	BHEB	
C=CCc1ccc(OCCC(C)C)c(F)c1	95739677	ZVQMMYWXHYDYJW-UHFFFAOYSA-N	222.303	3.979	30	40	BHEB	
C=CCCc1ccc(Br)cc1F	95902336	QNSBBNROYYEAHZ-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
C=CCCC(=O)c1ccc(Cl)c(C)c1	168413753	NEWICTLWVKXOGN-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C/C(=N/c1ccc(Cl)cc1)NC(C)(C)C	1572231	YZOLJYKCDKMQJZ-UHFFFAOYSA-N	224.735	3.778	30	40	BHEB	
CC(=O)/C(C)=C\c1ccc(C(C)C)cc1	1602709	WBHFPFIOLVKAIH-LUAWRHEFSA-N	202.297	3.802	30	40	BHEB	
COc1ccc(C(=O)/C=C\c2ccccc2)cc1	17160327	KJHHAPASNNVTSN-GHXNOFRVSA-N	238.286	3.591	30	40	BHEB	
CC(=O)/C=C(/C)Nc1ccc(C(F)(F)F)cc1	96169038	OHQWNQHHDXATNG-FPLPWBNLSA-N	243.228	3.610	30	40	BHEB	
CCCCCCCNCc1ccnn1C(C)C	256052938	PGJFRBWBZFISGO-UHFFFAOYSA-N	237.391	3.524	30	40	BHEB	
CCCCCCC[C@@H](NN)c1ccccc1	161786184	ITYXDSHWHSSRNX-CQSZACIVSA-N	220.360	3.552	30	40	BHEB	
CC1(C)OB(C2=CCC3(CCC3)CC2)OC1(C)C	201120130	NWKGWNUIVAGLHJ-UHFFFAOYSA-N	248.175	3.898	30	40	BHEB	
N#Cc1ccc2c(ccn2-c2ccc(F)cc2)c1	34426686	YUPRKBXJJJWMGF-UHFFFAOYSA-N	236.249	3.641	30	40	BHEB	
N#CC1(c2ccc(C(F)(F)F)cc2)CCC1	75933914	MFKULHDHOJHBAX-UHFFFAOYSA-N	225.213	3.651	30	40	BHEB	in-vitro
Cc1cccc(/C=N/c2ccc(C)cc2O)c1	65825	RYDBZWBHXSXOKB-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
C1=CC[C@H](/C=N/Nc2nc3ccccc3o2)CC1	4966006	CYUWCUIHVDRXMI-KBVGCWLLSA-N	241.294	3.582	30	40	BHEB	
CCCC#Cc1cc(Cl)ccc1OC	95631534	GTSMGZNENWBSLU-UHFFFAOYSA-N	208.688	3.500	30	40	BHEB	
CC(C)=CC(=O)c1cccc(F)c1C(F)(F)F	575359929	AVHDBUNZVFUUMR-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
C/[S+]=c1\scc(-c2ccccc2)s1	5003366	FWKGCNFWLXCQOE-UHFFFAOYSA-N	225.383	3.721	30	40	BHEB	
CC(C)(C)[C@H]1CCc2[nH]c(=S)c(C#N)cc2C1	520684	RZDNWUJMAFHRDK-NSHDSACASA-N	246.379	3.767	30	40	BHEB	
Cc1ccc(C(C)(C)C)c(OCCC#N)c1	3223872	WAFFCIZAUSHZMT-UHFFFAOYSA-N	217.312	3.585	30	40	BHEB	
CCCCC(CCCC)=NNC(=S)SC	17060248	WWSXHBONVDBAHQ-UHFFFAOYSA-N	246.445	3.960	30	40	BHEB	
O=C(/C=C\c1ccccc1)c1ccsc1	33373976	ZYHMZJWJKIZTKS-SREVYHEPSA-N	214.289	3.644	30	40	BHEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1cccc(F)c1	95632440	KCZRXUZCXHSAFA-HOCLYGCPSA-N	248.341	3.755	30	40	BHEB	
Cc1ccc(C(=O)/C=N/c2ccccc2)cc1	96316073	YLQYOXJXDPIFOD-LFIBNONCSA-N	223.275	3.580	30	40	BHEB	
C=CCCC(=O)c1cccc(SC)c1	382674528	KTAOEKFZALVRQJ-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
C=C[C@H](c1ccccc1)c1cc(OC)ccc1O	1562045	UNBJVQDPIJLBHS-CQSZACIVSA-N	240.302	3.719	30	40	BHEB	
C=CCNCc1ccc(-c2cccc(Cl)c2)o1	6855910	VYVMDTQMGYCILU-UHFFFAOYSA-N	247.725	3.876	30	40	BHEB	
Cc1ccc(/N=C/c2ccccc2O)cc1C	16951224	UMZBCFICQFILIB-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
CCCCCC[C@](C)(O)C#Cc1ccc(F)cc1	95632492	FTWPAXMGZIJGPI-INIZCTEOSA-N	248.341	3.899	30	40	BHEB	
c1ccc([C@]23C[C@H]4CCCC[C@@H]4C[C@@H]2O3)cc1	104195057	PJKVIXWOHPVATL-LUYZLQTOSA-N	228.335	3.881	30	40	BHEB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](c1cncc(C#N)c1)C2	504640668	QOOXVWGTJOJBCK-LZWOXQAQSA-N	240.350	3.883	30	40	BHEB	
Cc1ccc(/N=C/c2ccc(O)cc2)c(C)c1	3100018	ODCUYUWTJFISGI-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
C/C(=N\O)[C@H]1C[C@H]1c1ccc(C(C)C)cc1	4084767	DIRRYKFZMWOFDR-OPBFZPCWSA-N	217.312	3.764	30	40	BHEB	
Cc1ccc(Nc2ccc(N)cc2C#N)cc1C	20135090	PPJZICGSIZXABV-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
Cc1cc(Cl)ccc1C#Cc1cccc(N)c1	95633445	SISXXVYGICXWIW-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
O=C1CCCCC/C1=C\Nc1ccccc1	106552696	KNDNWWUBIBGMPX-VAWYXSNFSA-N	215.296	3.516	30	40	BHEB	
Cc1ccc(/N=C\c2cccc(O)c2)c(C)c1	409208511	CQBMUYFGLAXREL-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
C#Cc1cccc(OCc2cccc(Cl)c2)c1	199731589	ZODITLXJJCZNPY-UHFFFAOYSA-N	242.705	3.900	30	40	BHEB	
CCCCn1c(CC#N)nc2cccc(Cl)c21	225296224	HMLUFSZZJIDSJS-UHFFFAOYSA-N	247.729	3.556	30	40	BHEB	
Cc1ccc(/C=N/c2cc(C)ccc2O)cc1	356449	VNYZXNKQSBAMBS-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
N#CC1(C2(C#N)CCCCC2)CCCCC1	1580846	VUYQPQKAKQWFEC-UHFFFAOYSA-N	216.328	3.935	30	40	BHEB	biogenic
C=CCN[C@@H](Cc1ccccc1)c1ccccc1	1663951	VAGCQWXSDKUDEY-KRWDZBQOSA-N	237.346	3.746	30	40	BHEB	
O=C1/C(=C/c2ccsc2)CCc2ccccc21	5128638	JCQSAWCIZPUUBS-UKTHLTGXSA-N	240.327	3.961	30	40	BHEB	
CCCCCCCCNCc1ccncc1	59721150	OWEFVYSPBKWGMX-UHFFFAOYSA-N	220.360	3.532	30	40	BHEB	
CCOc1ccc(/N=C/c2ccc(F)cc2)cc1	46429	DYNUXENLLANORQ-GZTJUZNOSA-N	243.281	3.975	30	40	BHEB	
C/C(=N\Sc1ccccc1)c1ccccc1O	33849276	FZQHKTWODYUMLV-RVDMUPIBSA-N	243.331	3.909	30	40	BHEB	
C=C(Br)Cc1ccc(F)c(C)c1	63457950	CMBIVJQDJVCAMN-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
N#Cc1cccc2scc(C(F)(F)F)c12	1083812832	DMDACEAIMCDTMY-UHFFFAOYSA-N	227.210	3.792	30	40	BHEB	
C/N=C1/CC(SC)=C1c1ccc(C)cc1	13111849	IKUJGDWEHZXUNZ-KAMYIIQDSA-N	217.337	3.544	30	40	BHEB	
C=CCNC(c1ccccc1)c1ccccc1	8038436	OVWBAEUEEMZVSZ-UHFFFAOYSA-N	223.319	3.552	30	40	BHEB	
O/N=C(\Nc1ccccc1)c1ccccc1Cl	13142309	XIIGKOROQYZOQO-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
Cc1ccsc1/C=N/c1ccc(O)cc1	18105975	TUBHKLACJAIFEO-MDWZMJQESA-N	217.293	3.513	30	40	BHEB	aggregator
C=C[C@H](C)[C@@]1(O)C[C@@H](C)CC[C@@H]1C(C)C	139081857	WCMAEEUFQIRPIB-FQUUOJAGSA-N	210.361	3.632	30	40	BHEB	
N#Cc1ccc(Sc2ccccc2)cc1C#N	392307	DONGQQAAIOHUPL-UHFFFAOYSA-N	236.299	3.581	30	40	BHEB	
CCCCCCCC(=O)N1CCC[C@@H](C)C1	1732456	SKNABIKWRGYOAP-CYBMUJFWSA-N	225.376	3.605	30	40	BHEB	
CSc1cccc(C(=O)C=C(C)C)c1	306946816	NQTUKTBCQAQLMT-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
Cc1ccc([C@H](CC#N)c2ccco2)cc1	507288	UUQOJLZOKMVYPY-ZDUSSCGKSA-N	211.264	3.634	30	40	BHEB	
CC(C)c1c(C#N)c(Cl)nc2c1CCCC2	96511092	KEJKRHYDJXRXQF-UHFFFAOYSA-N	234.730	3.609	30	40	BHEB	
C=C(CCC=C(C)C)C1(O)CCCCC1	98175085	JSWFUQAYOXGPLB-UHFFFAOYSA-N	208.345	3.984	30	40	BHEB	
CCN1c2cc(F)c(C#N)cc2[C@@H](C)CC1(C)C	223776148	SDQIUMBXMSRHRL-JTQLQIEISA-N	246.329	3.809	30	40	BHEB	
Cc1ccc(C#Cc2cc(Cl)ccc2N)cc1	514264384	BRSYQTXPIQOVKG-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
N#Cc1cc(C(=O)CCC2CCCC2)ccc1F	575361984	YDJSPLMEGQKRQH-UHFFFAOYSA-N	245.297	3.850	30	40	BHEB	
C#CCSc1cccc(Cl)c1Cl	98175234	ODORCWOTERHDGJ-UHFFFAOYSA-N	217.120	3.719	30	40	BHEB	
Oc1ccc(/N=C/c2ccc3ccccc3n2)cc1	100676813	XQXAADBJDAERBP-GZTJUZNOSA-N	248.285	3.691	30	40	BHEB	
Cc1ccc(/C=C2\Cc3ccccc3C2=O)s1	2628300	VTUIMBPHFUKCJQ-FMIVXFBMSA-N	240.327	3.879	30	40	BHEB	
N#C[C@]1(c2ccccc2)C=Cc2ccccc21	3848285	HUFVSHJVMCYCEQ-INIZCTEOSA-N	217.271	3.523	30	40	BHEB	biogenic
C/C(=N\O)c1ccc(-c2ccc(F)cc2)s1	32628277	OOKUFFFZIMRMGB-RIYZIHGNSA-N	235.283	3.752	30	40	BHEB	
O=C1C(=CC2CCCCC2)C(=O)c2ccccc21	16524280	XMVRPOXDXWJWDU-UHFFFAOYSA-N	240.302	3.572	30	40	BHEB	
C=C1CC[N+]2(CCCCCC)CCC[C@H]12	1752853	GYTLQKVSZMZTAW-GICMACPYSA-N	208.369	3.506	30	40	BHEB	
O=C(/C=C/c1cccs1)c1ccc(F)cc1	4409521	IBVXMMKEECGSBJ-BQYQJAHWSA-N	232.279	3.783	30	40	BHEB	
C[C@H](Oc1ccc(C#N)cc1)c1ccccc1	19867852	KWWVFGUQPKBXFW-LBPRGKRZSA-N	223.275	3.698	30	40	BHEB	
C=C(C)Cc1ccc(Br)s1	43209545	AYMFKNDKZORRKD-UHFFFAOYSA-N	217.131	3.629	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(F)c(C)c1	95632338	TXLYWBXCJIKGDY-MLGOLLRUSA-N	248.341	3.673	30	40	BHEB	
CCCCCCCCCCN1C=CN(C)C1	100301054	NUUDMTGMAZJCBY-UHFFFAOYSA-N	224.392	3.803	30	40	BHEB	in-vitro
N#Cc1cc(-c2ccccc2C(F)(F)F)ccn1	117576414	DHYFUAYZWCJVHJ-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
C=CCCC(=O)c1sccc1Br	168409537	ZEJJKVLINXWIJA-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
O=C1/C(=C/c2ccco2)Sc2ccccc21	126480	RBJUYMGFIGINOV-WQLSENKSSA-N	228.272	3.609	30	40	BHEB	
CCN1/C(=C2\CCCC2=O)Sc2ccccc21	213405851	CUNINIWSMCOPNJ-UVTDQMKNSA-N	245.347	3.583	30	40	BHEB	
C=C(C)CCc1cccc(Br)c1	2567460	KKZOXVPREXACCW-UHFFFAOYSA-N	225.129	3.958	30	40	BHEB	
C/C=C/C(=O)c1c(C)c(C)cc(C)c1C	308841810	ZBRIENNTHXXGQX-VOTSOKGWSA-N	202.297	3.679	30	40	BHEB	
CC(C)=CC(=O)c1cc(C)c(C)cc1C	32223061	PZWFPRFDQFGCMZ-UHFFFAOYSA-N	202.297	3.761	30	40	BHEB	
CC(C)=CC(=O)c1cccc(C(F)(F)F)c1	117873111	GZXIPPKCJJACEL-UHFFFAOYSA-N	228.213	3.854	30	40	BHEB	
CCCCCCCC[C@H](NN)c1ccccc1	161801577	KUNOMQQZOVVFMX-HNNXBMFYSA-N	234.387	3.942	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(F)cc1C	95632291	MMCIAHKNVIIBMB-MLGOLLRUSA-N	248.341	3.673	30	40	BHEB	
Cc1nc(SCCCCC#N)n(C2CC2)c1C	95966688	GBFRRCUCRDVDKU-UHFFFAOYSA-N	249.383	3.621	30	40	BHEB	
C=C(C)[C@]1(C)CCC(C)=C1CC[C@H](C)O	1670270	KQNVFLROTXTZDB-JSGCOSHPSA-N	208.345	3.840	30	40	BHEB	
Cc1cccc([C@@H]2CC(=O)C=C(Cl)C2)c1	22126754	DTYNUILDCLSEKE-NSHDSACASA-N	220.699	3.564	30	40	BHEB	
CCCc1ccc(-c2ccc(C#N)cn2)cc1	49818918	HZIAUIWDJUDPEP-UHFFFAOYSA-N	222.291	3.573	30	40	BHEB	
CC[C@H](C#N)C12CC3CC(CC(C3)C1)C2	4418990	QWAPSBIAZLRAMV-JEFIIJIESA-N	203.329	3.753	30	40	BHEB	
N#C[C@H]1CC(c2ccccc2)=N[C@H]1c1ccccc1	5046021	WJQQITMUIRDYKK-WBVHZDCISA-N	246.313	3.760	30	40	BHEB	
N#Cc1ccc(Oc2ccccc2F)c(F)c1	36886845	KRNLPBLXHDMAKU-UHFFFAOYSA-N	231.201	3.629	30	40	BHEB	in-vitro
CCCCCCCCCCNCCCC(=O)O	88378988	GYQWPFJAXHJVBN-UHFFFAOYSA-N	243.391	3.582	30	40	BHEB	in-vitro
Cc1ccc(Cl)cc1C#CC1(O)CCCCC1	95631713	CMQFYDKDKOKYHN-UHFFFAOYSA-N	248.753	3.695	30	40	BHEB	
C=CCc1cc(F)ccc1OCCCC	95732118	DZOUYGPMAFYEDM-UHFFFAOYSA-N	208.276	3.733	30	40	BHEB	
C=CCCC(=O)c1ccc(F)cc1C(F)(F)F	575361222	TZBODJBUGAYAFH-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
O/N=C1\c2ccccc2-c2cc(Cl)ccc21	17420408	NKXFJUITTRLQMY-FYWRMAATSA-N	229.666	3.547	30	40	BHEB	
CCCN(CC#Cc1cc(F)ccc1C)CCC	95632419	ANMHVMOONFFNIW-UHFFFAOYSA-N	247.357	3.608	30	40	BHEB	
CCCCCCCCCCCC#CCO	100258656	IAHLRPQGNFWAQX-UHFFFAOYSA-N	210.361	3.903	30	40	BHEB	
CC(C)=CC(=O)c1cccc(F)c1Cl	169144600	AJKYDWJQKANUDB-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
Cc1ccccc1N/C=C1/CCC[C@H](C)C1=O	409176553	RBSXQFKQIXBHBP-IXJPEXDMSA-N	229.323	3.680	30	40	BHEB	
Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1	65867	RJGKRXSMYVLGSN-WOJGMQOQSA-N	234.302	3.926	30	40	BHEB	
O=C1C=C2CC[C@H](c3ccc(O)cc3)C[C@@H]2CC1	1697394	XPJANFHNOXAWAT-STQMWFEESA-N	242.318	3.565	30	40	BHEB	biogenic,in-vitro
C=C1CCCC[C@H]1[C@@H](O)c1ccc(C)cc1	3851228	VJIFMYWHAJISHZ-CABCVRRESA-N	216.324	3.775	30	40	BHEB	biogenic
CCc1ccc2nc(Cl)c(CC#N)cc2c1	11985314	BEGPUMFGJUQEHO-UHFFFAOYSA-N	230.698	3.517	30	40	BHEB	
O=C1CCCC/C1=C/Sc1ccccc1	17025223	KMAFHOYNBGQUGM-KHPPLWFESA-N	218.321	3.806	30	40	BHEB	
N#Cc1ccccc1OCc1ccc(Cl)cc1	19805105	YGAMKFKOYBMKBC-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
Oc1cc(Cl)ccc1/N=C/c1ccc(F)cc1	101206785	KMHBPKVWQSOTIV-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
C=C(C)C(=O)c1c(C)ccc2ccccc12	381377681	JNLBEVIPIZFFGX-UHFFFAOYSA-N	210.276	3.907	30	40	BHEB	
CCCCC[C@H](O)C#Cc1cc(C)cc(C)c1	95633046	CYWYDKZYKCRDJL-INIZCTEOSA-N	230.351	3.596	30	40	BHEB	
CC[C@@H](C)n1c(C#N)ccc1Cc1ccccc1	226027599	QGPACYACNBSJFI-CYBMUJFWSA-N	238.334	3.922	30	40	BHEB	
C=CCCC(=O)c1ccc(Cl)s1	168414517	HCYLUJOHUCNARH-UHFFFAOYSA-N	200.690	3.550	30	40	BHEB	
CSc1ccc(/C=N/c2cccc(O)c2)cc1	66177	WSLCITATLITJKC-XNTDXEJSSA-N	243.331	3.865	30	40	BHEB	
C=C1CC/C=C(/C(=O)O)CC[C@@H]2[C@H]1CC2(C)C	13383765	NXPSZVSYBXSYPZ-OAIDTJHVSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
CCOc1ccccc1/C=C/C(=O)c1ccco1	71977217	WARINJNXFFLAJT-MDZDMXLPSA-N	242.274	3.574	30	40	BHEB	
C=CCc1cccc(OCCCCC)c1	95730585	JOYWNKTUNISSQX-UHFFFAOYSA-N	204.313	3.984	30	40	BHEB	
CN(C)/C=N\c1ccc2[nH]c3ccccc3c2c1	104307457	OBDWDLLWFUKRAK-YBEGLDIGSA-N	237.306	3.543	30	40	BHEB	
O=C(ON=C1CCCCCCC1)c1ccccc1	5772863	MYUNQEVTQKSGIW-UHFFFAOYSA-N	245.322	3.944	30	40	BHEB	
C/C(N(C)c1ccccc1)=[N+](\C)c1ccccc1	18193586	JYXAMDONDDADQG-UHFFFAOYSA-N	239.342	3.515	30	40	BHEB	
CC(=O)C1=C(C)[C@H]2C=C(C(F)(F)F)C=C2C=C1	66324827	UTRAMXSRECJXJP-GFCCVEGCSA-N	240.224	3.507	30	40	BHEB	
CCCCCCCCNC(=O)c1ccoc1C	97941741	HPPGKWPVGYEEJR-UHFFFAOYSA-N	237.343	3.678	30	40	BHEB	
Clc1cccnc1NN=C1CCCCCC1	54884536	AOHHRCFORQUJDD-UHFFFAOYSA-N	237.734	3.857	30	40	BHEB	
CC(C)=CC(=O)c1ccc(C(F)(F)F)cc1	90623856	YMNGELYMDBWYRJ-UHFFFAOYSA-N	228.213	3.854	30	40	BHEB	
CCCC/C=C1/CC[C@H](CN2CCCCC2)C1=O	1625821	XDSHLOYFEPHWBJ-CKNOQMABSA-N	249.398	3.568	30	40	BHEB	
C=CCc1ccc(OC)c(OCCCC)c1	95732204	LHWLYRSXEKMGQO-UHFFFAOYSA-N	220.312	3.603	30	40	BHEB	
N#Cc1cc2c(Br)cccc2s1	66324197	HPAHLXFGKIUPEF-UHFFFAOYSA-N	238.109	3.535	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)C(C)(C)C)cc1	136657139	UYQPSMAOOORXDL-MDZDMXLPSA-N	217.312	3.536	30	40	BHEB	
C=C1CC/C=C(/CO)CC[C@@H]2[C@@H]1CC2(C)C	13383774	MGIQTXDHQJGPEZ-BARLUBHISA-N	220.356	3.698	30	40	BHEB	endogenous,in-man
O=C1CCCCC/C1=C/c1cccc(F)c1	16958949	SBGXNYWOLDKUOX-XFXZXTDPSA-N	218.271	3.742	30	40	BHEB	
C=C(C)C(=O)c1ccc2cc(OC)ccc2c1	95917128	IFTYMXOZYQOVSL-UHFFFAOYSA-N	226.275	3.607	30	40	BHEB	
N#CC1(c2cc(Cl)ccc2Cl)CCC1	169836242	CGOQCPIAAYSAAO-UHFFFAOYSA-N	226.106	3.939	30	40	BHEB	
C=C1CC[C@@H](C(C)C)[C@@]12CC=C(C(=O)O)CC2	209023984	ZJXJQRXAMSBPTJ-DZGCQCFKSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
Cc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1	3196372	NZEYBMIJCPKOJR-RIYZIHGNSA-N	244.250	3.555	30	40	BHEB	
O=C(/C=C\c1ccco1)c1ccc(Cl)cc1	17149592	BSRFCMNOLFOGST-FPLPWBNLSA-N	232.666	3.829	30	40	BHEB	
Cc1cccc(/C=C/C(=O)c2ccc(C)o2)c1	22016404	XOMMGGILAYGIBB-BQYQJAHWSA-N	226.275	3.793	30	40	BHEB	
C=CC[C@H](CC(C)C)NC(=O)OC(C)(C)C	72481981	LOEICRCCYRJRBL-LLVKDONJSA-N	227.348	3.502	30	40	BHEB	
CCCCO/C=C/C(=O)c1cccc(Cl)c1	96308289	OFYGQOVLNUNAMB-VQHVLOKHSA-N	238.714	3.853	30	40	BHEB	
F/C(=C/CC(F)(F)C(F)(F)F)C(F)(F)F	118720094	UKGUFPJMYAYUGE-HNQUOIGGSA-N	246.072	3.990	30	40	BHEB	
C=C(Cl)CCc1cc(F)ccc1OC	953041447	AZOKZLRCGVITSY-UHFFFAOYSA-N	214.667	3.519	30	40	BHEB	
Cc1ccc(/C=N/c2cccc(C#N)c2)cc1	95692	PQYLEAQWADLXST-GZTJUZNOSA-N	220.275	3.617	30	40	BHEB	
CCCC(=O)C1=C[C@@H](C(C)C)CC[C@H]1C	4705606	BYAXKMBZLCFSSV-NEPJUHHUSA-N	208.345	3.984	30	40	BHEB	
N#Cc1ccccc1/N=N/Nc1ccccc1C#N	16916726	SGGGVLSPWIRROQ-UHFFFAOYSA-N	247.261	3.541	30	40	BHEB	
C[C@H](CCc1ccco1)Nc1ccccc1C#N	32806351	AKSMWGJZFHNLKT-GFCCVEGCSA-N	240.306	3.584	30	40	BHEB	
N#CC1(Cc2ccc(C(F)(F)F)cc2)CC1	259364253	ZQIRVNNDSSDWFN-UHFFFAOYSA-N	225.213	3.552	30	40	BHEB	
CCCCCCC#Cc1ccc(C#N)cc1	2383420	NZAFXMNWVHJORA-UHFFFAOYSA-N	211.308	3.880	30	40	BHEB	
C[C@@H](S)c1ccc(OC(F)(F)F)cc1	20476714	GYXGPBJPXSJZIQ-ZCFIWIBFSA-N	222.231	3.576	30	40	BHEB	in-vitro
C=C(Cl)CCc1ccc(OCC)cc1	43208748	NSDYWTLUGZCIRF-UHFFFAOYSA-N	210.704	3.770	30	40	BHEB	
N#Cc1cnccc1Nc1ccc2c(c1)CCCC2	404488510	OMDYIXINTBXHAW-UHFFFAOYSA-N	249.317	3.576	30	40	BHEB	
CC/C=C(/CCC)[C@@](C#N)(CC)C(=O)OCC	1600419	BVCOTZUXQNPVBI-UQTJOTSZSA-N	237.343	3.606	30	40	BHEB	
C=C(C)C(=O)OCCCCCCCCC	2555321	LKEDKQWWISEKSW-UHFFFAOYSA-N	212.333	3.856	30	40	BHEB	
C=C(C)[C@H]1CC[C@]2(C)CC[C@H](O)C(C)=C2C1	5029095	APWLDLGOYJHNIK-AEGPPILISA-N	220.356	3.840	30	40	BHEB	in-man
CCN1c2cc(C)c(C#N)cc2C(C)=CC1(C)C	223791746	WWMGRFQIODKZBK-UHFFFAOYSA-N	240.350	3.889	30	40	BHEB	
N#Cc1c(F)cccc1Sc1ccccc1	38953350	RKCCNSBWSXDGIE-UHFFFAOYSA-N	229.279	3.849	30	40	BHEB	
CC(C)(Cl)C#Cc1cccc(Cl)c1	95631782	ROWLDWYFESGVMM-UHFFFAOYSA-N	213.107	3.709	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(C)cc1C	95633503	XTCTWFHECLYFIO-GUYCJALGSA-N	244.378	3.842	30	40	BHEB	
CCCC[C@H](CC)C(=O)c1cccc(C#N)c1	575362042	WYSNVBKGAKHHTK-ZDUSSCGKSA-N	229.323	3.957	30	40	BHEB	
C=CCCCCCCCCCSC(=N)N	5193284	OEXJBTRYLHGHNY-UHFFFAOYSA-N	228.405	3.920	30	40	BHEB	
Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(C)c1	5212411	SQOILRORYSQRAP-UHFFFAOYSA-N	243.350	3.988	30	40	BHEB	
CCCC[C@@H](O)C#Cc1cccc(Cl)c1C	95631609	POFNZFJVKWZGCM-CYBMUJFWSA-N	236.742	3.551	30	40	BHEB	
Cc1cc(Cl)ccc1Oc1ncccc1C#N	12549935	UPDOBBNEZIOIJY-UHFFFAOYSA-N	244.681	3.707	30	40	BHEB	
CCCCCCC(=O)/C=C\c1ccc(O)cc1	17062273	RETXZOVJIHFFAQ-YFHOEESVSA-N	232.323	3.945	30	40	BHEB	
CC(C)(C)C(=O)/C=C\c1ccccc1Cl	17197563	LYYWVJWZCPIJRC-HJWRWDBZSA-N	222.715	3.968	30	40	BHEB	
CCc1ccc(SCC#N)c(Cl)c1	21303089	YFLBHZXMIKOPPK-UHFFFAOYSA-N	211.717	3.518	30	40	BHEB	
CCCC/N=C(/O[C@@H]1C=CCCC1)SC	104300529	PNUUUXUAKXGWCV-LPJIALBHSA-N	227.373	3.631	30	40	BHEB	
Cc1ccc(OC/C=C\c2ccc(C#N)cc2)cc1	4900513	PQOMOBUHLFJENH-IHWYPQMZSA-N	249.313	3.959	30	40	BHEB	
N#CCCCOc1cccc(Cl)c1Cl	19481602	VZHDBCAIGDPBMV-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
Cc1cc(C)c(C#N)c(OCC2CCCC2)c1	96526168	UJHNLWXQHBGYDP-UHFFFAOYSA-N	229.323	3.744	30	40	BHEB	
CCCCCCCNCc1cccs1	100027135	KPIIGAXASAGUIP-UHFFFAOYSA-N	211.374	3.808	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Cl)c(F)c1	232562375	OHZXBFKCLVYAOV-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
CC(C)=CCCC1=CC[C@H](C=O)[C@@H](C)C1	3881414	LDZKQVMZNGHEAT-GXTWGEPZSA-N	206.329	3.904	30	40	BHEB	biogenic
C/C(Cc1ccccc1)=N/Nc1ccccc1	4266387	WJWRDCQQOSUHJI-SSZFMOIBSA-N	224.307	3.717	30	40	BHEB	
C=C(Cl)Cc1ccc(OC(F)(F)F)cc1	710614510	CVDZFBHLWFCCLQ-UHFFFAOYSA-N	236.620	3.880	30	40	BHEB	
COCc1ccc(SCCCCC#N)cc1	89420343	JKBWBBLTCDRQOP-UHFFFAOYSA-N	235.352	3.619	30	40	BHEB	
O=C(/C=C/N1CCCCCCC1)c1ccccc1	4265254	ZVIREKASEKCTJM-SDNWHVSQSA-N	243.350	3.649	30	40	BHEB	
N#CCCCOc1c(Cl)cccc1Cl	37386138	AKPSGOZDLVPHFC-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
CC[C@H](C)n1c(C#N)cc(N)c1CCC(C)C	225852549	KPDBTRXWFOCCFM-NSHDSACASA-N	233.359	3.502	30	40	BHEB	
N#CC1(c2cccc(Cl)c2Cl)CC1	238541796	BWTXISVJQBWSFF-UHFFFAOYSA-N	212.079	3.549	30	40	BHEB	
Cc1cc(C)cc(/N=C/c2ccc(O)cc2)c1	65840	MGHBKHNJNTTWSV-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
CCCCCCCCCCC[N+](=O)[O-]	115273600	KWIRDGZOAKOCGD-UHFFFAOYSA-N	201.310	3.794	30	40	BHEB	
Cc1ccc(/N=C\c2ccccc2O)c(C)c1	95481356	VFRXKYARSDMXBQ-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
CCN1C=CC=C/C1=C\C=Nc1ccccc1	334157146	AZHZSFDQHQKYTG-XTZWMPCRSA-N	224.307	3.678	30	40	BHEB	
Cc1ncsc1-c1ccc(C#N)c(Cl)c1	642882905	OOJBOGWVVCVKJP-UHFFFAOYSA-N	234.711	3.644	30	40	BHEB	
N#Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12	11950581	NIYXTOSZIDEXEL-UHFFFAOYSA-N	236.249	3.846	30	40	BHEB	
O=C(/C=C/c1ccncc1)c1ccc(Cl)cc1	13602124	MLUDUTJZUKOFHA-LZCJLJQNSA-N	243.693	3.631	30	40	BHEB	
CCCCCCCC/C=C/[C@H]1CCC(=O)O1	43068435	QTGIYXFCSKXKMO-LXKVQUBZSA-N	224.344	3.999	30	40	BHEB	
C[C@@H]1CC[P@+](C)(Cc2ccccc2)C1	104272515	MAZRHLSJOVXBDG-OCCSQVGLSA-N	207.277	3.874	30	40	BHEB	
CC[C@@H](C)n1c(C#N)ccc1CC(C)C	226022900	BOAIBWPZPVIILV-LLVKDONJSA-N	204.317	3.529	30	40	BHEB	
N#Cc1ccc(/C=N/c2ccccc2Cl)cc1	3161986	ZGQHQILVHZMZGQ-LICLKQGHSA-N	240.693	3.962	30	40	BHEB	
Cc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)o1	4674982	YTXIEMULODAJGD-RIYZIHGNSA-N	244.250	3.555	30	40	BHEB	
CC(C)(C)c1cc(C#N)n(Cc2ccccc2)c1	78404912	RTUADKILQDNMDP-UHFFFAOYSA-N	238.334	3.706	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(F)ccc1C	95632387	GFBVZWRTHANYMO-LRDDRELGSA-N	248.341	3.673	30	40	BHEB	
CNc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	216780944	MXIREZAIPORCNZ-SECBINFHSA-N	248.395	3.812	30	40	BHEB	
CCCCCCCC(=O)Nc1cccc(O)c1	1756420	QFWBUBLMJKJFSU-UHFFFAOYSA-N	235.327	3.691	30	40	BHEB	
O=C1/C(=C/c2ccco2)CC/C1=C\c1ccco1	4692964	UIVKNNAQRINTRE-WGDLNXRISA-N	240.258	3.703	30	40	BHEB	
CC[C@H](C#Cc1ccccc1)Nc1ccccc1	6243256	ZLUNRPZAKOVVHG-MRXNPFEDSA-N	235.330	3.929	30	40	BHEB	
C=CCCC(=O)c1c(C)cc(C)cc1C	106880876	OBZOOARBOMUOTO-UHFFFAOYSA-N	202.297	3.761	30	40	BHEB	
C=CC[C@H](NCc1ccco1)c1ccccc1	250540	USFYFCLSYAZLLX-HNNXBMFYSA-N	227.307	3.687	30	40	BHEB	
O=C(C=C1CCCCC1)c1ccccc1	1716660	XTCYJVFKLSBEIH-UHFFFAOYSA-N	200.281	3.760	30	40	BHEB	
CCCCCCC[C@H](O)CCCCCC(=O)O	59724711	LXFWNUZFODRHJO-ZDUSSCGKSA-N	244.375	3.743	30	40	BHEB	in-vitro
CC(C)c1ccc(-c2ccc(C#N)cc2)nc1	246210	QIMVROCXUUXFTM-UHFFFAOYSA-N	222.291	3.744	30	40	BHEB	
Cc1cc(S[C@H](C)C#N)nc2c(C)cccc12	5582508	SIRDEKLVTSAYAY-LLVKDONJSA-N	242.347	3.856	30	40	BHEB	
C=C(C)C(=O)c1cc(C)c(Cl)c(C)c1	307293187	MDQQJUBIQJWDAU-UHFFFAOYSA-N	208.688	3.716	30	40	BHEB	
Cc1ccc(Cl)cc1/N=C/c1ccco1	409209663	HAOFBGOUCMOCGL-RIYZIHGNSA-N	219.671	3.992	30	40	BHEB	
C[C@H](/C=N/Nc1ccccc1)c1ccccc1	4699329	LZJAAJGNOGEFKY-MLDYKZIASA-N	224.307	3.888	30	40	BHEB	
CC1(C)[C@H]2C[C@H]3C(=CCC[C@H]3C#N)[C@@H]1C2	5103428	ZPHCMIMALZTMCP-DJIHRAIXSA-N	201.313	3.529	30	40	BHEB	
Cc1cc(Cl)ccc1-c1ccc(C#N)o1	45954193	FUBZTMQPNSHGDB-UHFFFAOYSA-N	217.655	3.780	30	40	BHEB	
Cc1ccc(/N=C2\CCc3cccc(O)c32)cc1	349577	HQMDLGICZFBOOB-SAPNQHFASA-N	237.302	3.768	30	40	BHEB	
CCCCCCCCCCOC(=O)CS	2164250	LMDIIDPLWVGXKM-UHFFFAOYSA-N	232.389	3.600	30	40	BHEB	
C=CCCc1ccc(Br)c(F)c1	721968970	JYHKVFGYRUTXKY-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
C(#Cc1ccccc1)/C=C/c1ccccc1	1721768	LHNRWGOBPNCPKQ-NTUHNPAUSA-N	204.272	3.752	30	40	BHEB	
CCCCCCCC[C@@H](O)CC[C@@H](O)CC	3033151	KHDRLULMLCLESZ-UONOGXRCSA-N	230.392	3.649	30	40	BHEB	
C=CCOc1ccc(-c2ccc(C=O)cc2)cc1	3223709	XDFGNNFBQSSMDJ-UHFFFAOYSA-N	238.286	3.731	30	40	BHEB	
CCC/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C	13404141	FJOZLLJPAOSRCU-APFFPGAZSA-N	206.329	3.738	30	40	BHEB	
Oc1ccc(/N=C/c2ccc(Cl)s2)cc1	408965146	HBCWEZPYTULSIF-NTUHNPAUSA-N	237.711	3.858	30	40	BHEB	
N#Cc1cc(N)ccc1Nc1ccc(Cl)cc1	20135097	OGHUTPKAERAATG-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
O=C1CCCCC/C1=C/c1ccccc1	31872603	BQCRDGOBIZRDJH-QBFSEMIESA-N	200.281	3.603	30	40	BHEB	
CC(C)c1nc(Cl)c(C#N)c(C(C)C)c1F	256054538	WSTXDWSUOGDANG-UHFFFAOYSA-N	240.709	3.993	30	40	BHEB	
CC(C)=CCC[C@@H](C)/N=C/c1ccccc1O	100562517	VFWXIRLREKUQMU-KWWJGWKXSA-N	231.339	3.946	30	40	BHEB	
CCCCCCCCNCc1ccccn1	101759770	RPHOHIVITQPVKC-UHFFFAOYSA-N	220.360	3.532	30	40	BHEB	
C[C@H](Nc1cccc(C#N)c1)c1ccccc1	19922055	UWRJYYDRUYPWLB-LBPRGKRZSA-N	222.291	3.731	30	40	BHEB	
Cc1cccc(NCc2ccccc2C#N)c1C	20055869	FRUTUOVYMOBHSF-UHFFFAOYSA-N	236.318	3.787	30	40	BHEB	
CCO/C=C/C(=O)c1ccc(Cl)c(Cl)c1	82545880	QOZCLHICSIXISB-AATRIKPKSA-N	245.105	3.726	30	40	BHEB	
CC(C)/C=N/C12CC3CC(CC(C3)C1)C2	85879246	ULSVZGQNOMGJCQ-OQLLNIDSSA-N	205.345	3.682	30	40	BHEB	
C=CCc1cccc(OC(F)(F)C(F)F)c1	95631392	DDXVATSMORHAHT-UHFFFAOYSA-N	234.192	3.652	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)c2ccco2)c(C)c1	409184159	XKEIICWAFHYTDL-BQYQJAHWSA-N	241.290	3.705	30	40	BHEB	
O=C1/C(=C/c2ccccc2)CCc2sccc21	365130	JUKDNIDFAUQXSX-ZRDIBKRKSA-N	240.327	3.961	30	40	BHEB	
CCCCCCCCn1c(=O)[nH]c2ccccc21	2713416	WEODLMHXMGELLQ-UHFFFAOYSA-N	246.354	3.690	30	40	BHEB	
C/C(=N\O)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1	4084772	DIRRYKFZMWOFDR-PBPDQSIOSA-N	217.312	3.764	30	40	BHEB	
CC(=O)/C=C/c1csc2ccccc12	70586458	BVSIPOAYWAJGGP-VOTSOKGWSA-N	202.278	3.504	30	40	BHEB	
C=CCc1ccc(F)cc1OCC(C)C	95730438	NEUCPLZDTFZDQL-UHFFFAOYSA-N	208.276	3.589	30	40	BHEB	
Cc1sc(/N=C/c2ccco2)c(C#N)c1C	100384848	KOJHSKINTDESSL-VGOFMYFVSA-N	230.292	3.580	30	40	BHEB	
Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1O	561350	LCOKEDZUTVJLKM-OVCLIPMQSA-N	247.681	3.502	30	40	BHEB	
CCCC(=O)C1=C[C@@H](C(C)C)CC[C@@H]1C	4705605	BYAXKMBZLCFSSV-RYUDHWBXSA-N	208.345	3.984	30	40	BHEB	
Cc1c(Cl)cccc1C#CC1(O)CCCCC1	95631561	YPSOZUNCJNWBNK-UHFFFAOYSA-N	248.753	3.695	30	40	BHEB	
Cc1ccc(C#CC2(O)CCCCC2)cc1Cl	95631612	SLUYDXXAATZZED-UHFFFAOYSA-N	248.753	3.695	30	40	BHEB	
CCc1ccccc1C#CC(C)(C)Cl	95632125	DMGVCPUGIPMFMF-UHFFFAOYSA-N	206.716	3.618	30	40	BHEB	
O=C(C#Cc1ccccc1)CCC1CCCC1	382644419	SXTVLRILULNUJS-UHFFFAOYSA-N	226.319	3.578	30	40	BHEB	
N#CCCC[n+]1cc2ccccc2c2ccccc21	1578118	OYIBZMDYNGXMLU-UHFFFAOYSA-N	247.321	3.584	30	40	BHEB	
CCCCCCCCCCOCCC(=O)O	1641921	ZYLHDTBQHXSLEZ-UHFFFAOYSA-N	230.348	3.618	30	40	BHEB	
O=C(/C=C/C=C(Cl)Cl)c1cccs1	3132125	ORLFELNQQVSENL-HNQUOIGGSA-N	233.119	3.806	30	40	BHEB	
CC(=O)c1ccc(C#Cc2ccc(C)cc2)cc1	5543354	DAPBDIRKISFDSJ-UHFFFAOYSA-N	234.298	3.597	30	40	BHEB	
C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO	100646462	OJYKYCDSGQGTRJ-XDLSPAJHSA-N	220.356	3.698	30	40	BHEB	endogenous,in-man
CCn1c(CCCC#N)nc2cc(Cl)ccc21	225294071	YNFMNTPRYUTCTE-UHFFFAOYSA-N	247.729	3.556	30	40	BHEB	
O=C1CCCCC/C1=C/c1ccc(F)cc1	16958948	NVTCGYVILCVZMN-BENRWUELSA-N	218.271	3.742	30	40	BHEB	
Cc1ccc(Nc2ccc(C#N)cc2N)c(C)c1	35674562	QNNRYZQWUGMBKR-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
N#Cc1cc(N)ccc1Nc1ccccc1Cl	41020606	PRBZPLMNNJZQIS-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
Cc1cc(C)cc(C#CC(C)(C)Cl)c1	95633052	QPBWFPQXTXHKFM-UHFFFAOYSA-N	206.716	3.672	30	40	BHEB	
CCN1c2cc(C)c(C#N)cc2[C@@H](C)CC1(C)C	223775122	IZUPCFKKXMBUAR-LBPRGKRZSA-N	242.366	3.979	30	40	BHEB	
CC(=O)O/N=C1\CCCC[C@H]1C1=CCCCC1	5378683	NTFVMHUZTOBWAN-NPIURYIMSA-N	235.327	3.596	30	40	BHEB	
CCc1ccc(/N=C\c2ccccc2O)cc1	16951225	OLUGVEIBZJDJFG-WJDWOHSUSA-N	225.291	3.705	30	40	BHEB	
N#CCc1cc(Cl)cc(Cl)c1Cl	44368348	MVGPEGIFSAFHOU-UHFFFAOYSA-N	220.486	3.713	30	40	BHEB	
CC(C)(C#N)c1c(Cl)cccc1Cl	37934385	YSAGSPMKRVAARL-UHFFFAOYSA-N	214.095	3.795	30	40	BHEB	
[O-]/[N+](=C\c1ccc(F)cc1)c1ccc(Cl)cc1	56903053	HRFRFKGHIGSDJE-SXGWCWSVSA-N	249.672	3.740	30	40	BHEB	
Cc1ccc(Cl)cc1C#Cc1cccc(N)c1	95631753	FCRPJAARYXBTQJ-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
Cc1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1	95632752	HFXINTCZOIBCDZ-UHFFFAOYSA-N	246.231	3.812	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1cc(C)cc(C)c1	95633047	CYWYDKZYKCRDJL-MRXNPFEDSA-N	230.351	3.596	30	40	BHEB	
C[C@@H]1CCC/C(=C/Nc2ccccc2F)C1=O	409181233	ZZIKMIYGUJGNII-QLWWJYNRSA-N	233.286	3.511	30	40	BHEB	
C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@H](O)CC1	15255746	OSSWBZXPRYZGRO-YKHJJTLOSA-N	220.356	3.862	30	40	BHEB	biogenic
C[C@H](C#N)SC1=Nc2ccccc2CS1	39987647	BRKGZDXCZCUKPW-MRVPVSSYSA-N	234.349	3.566	30	40	BHEB	
FC(F)(F)Sc1ccc(CCS)cc1	95740221	UGBNLMGLZNQBGN-UHFFFAOYSA-N	238.299	3.771	30	40	BHEB	
CCCCCc1c(N)cc(C#N)n1[C@H](C)CC	225852588	STTNEQNUDMMZLE-LLVKDONJSA-N	233.359	3.646	30	40	BHEB	
Cc1ccc(N/N=C\c2c[nH]c3ccccc23)cc1	4481683	XSRXOWNBVUMUSY-WQRHYEAKSA-N	249.317	3.922	30	40	BHEB	
Fc1ccccc1/C=N\Nc1ccc(Cl)cc1	35728407	YETYUTWFQGVPKZ-SXGWCWSVSA-N	248.688	3.925	30	40	BHEB	
CC1(C)OB(C2C(C)(C)C2(C)C)OC1(C)C	1535541718	BPEYFKBODDZCIU-UHFFFAOYSA-N	224.153	3.515	30	40	BHEB	
C[C@H]1CCCC(=C\c2ccccc2)/C1=N/O	357037	SCVPFVRZISYFAS-PDTUNUPCSA-N	215.296	3.720	30	40	BHEB	
CCCC[C@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631511	RLEPBMRFGBLFBZ-INIZCTEOSA-N	244.378	3.887	30	40	BHEB	
CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O	100083183	CHJUVFADUKHSOH-PKNBQFBNSA-N	239.318	3.879	30	40	BHEB	
C=C(C)C(=O)c1ccc(F)cc1C(F)(F)F	309190117	NCIKOBNAFILPHD-UHFFFAOYSA-N	232.176	3.603	30	40	BHEB	
CC(C)[C@H]1C[C@@](CC#N)(c2ccccc2)CCO1	548964	JKIHFQQSJHYZMT-CVEARBPZSA-N	243.350	3.673	30	40	BHEB	
C=CCCCCCCCCCOC(C)=O	1555584	VCVAXEYHJAFRGM-UHFFFAOYSA-N	212.333	3.856	30	40	BHEB	endogenous,in-man
O=C(/C=C/c1ccccc1)c1cccc(F)c1F	182724292	QLNKRTNKCNVFLY-MDZDMXLPSA-N	244.240	3.861	30	40	BHEB	
Cc1cc(Cl)ccc1Oc1ccc(C#N)cn1	14207106	BXQQWJXHOPAIEA-UHFFFAOYSA-N	244.681	3.707	30	40	BHEB	
CN/C(=N/c1ccc(C)c(C)c1)c1ccccc1	33502554	NMSASEMRCIDJCY-UHFFFAOYSA-N	238.334	3.601	30	40	BHEB	
N#CCc1cc(Br)c2ccccc2c1	33800599	SUMAJOULTIGOOM-UHFFFAOYSA-N	246.107	3.668	30	40	BHEB	in-vitro
C=CCNCCCOc1cc(C)ccc1C(C)C	4568359	DWNHEXHYCFIOAF-UHFFFAOYSA-N	247.382	3.663	30	40	BHEB	
Cc1cc(-c2ccc(F)cc2)sc1C#N	75629356	GXJKZRGHLPXSST-UHFFFAOYSA-N	217.268	3.734	30	40	BHEB	
CC(=O)CC[C@@H]1[C@@H]([C@@H](C)CCC=O)CC1(C)C	4705629	GWTFZOBVKDSJSG-IACUBPJLSA-N	238.371	3.633	30	40	BHEB	
CCc1ccc(/N=C/c2cc(C)n(C)c2C)cc1	4740745	DBXWOINWEXZEQM-GZTJUZNOSA-N	240.350	3.955	30	40	BHEB	
C[C@H](S)c1ccc(Cl)cc1Cl	20476529	XLXAQSJILWEWFK-YFKPBYRVSA-N	207.125	3.984	30	40	BHEB	
Cc1cccc(N/C=C2/CCCC2=O)c1Cl	409179242	LFZWRPQAYFOBDT-NTMALXAHSA-N	235.714	3.697	30	40	BHEB	
Cc1ccc(C)c(/N=C\c2cccc(O)c2)c1	409199806	DYSGNZKNVBIZBR-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@H]1CC2(C)C	33830103	NVEQFIOZRFFVFW-XFMPKHEZSA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
C=CCCC(=O)c1cccc2ccccc12	70593551	GNGQOZUSFXINKE-UHFFFAOYSA-N	210.276	3.989	30	40	BHEB	
Cc1csc(N/N=C/C=C/c2ccccc2)n1	149756710	NZPGOKWVGTVOCJ-KBEUXKDCSA-N	243.335	3.563	30	40	BHEB	
Cc1ccc(F)cc1NCc1ccccc1C#N	20053486	XEHJKYCVKVOQMI-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	
C=CCCC(=O)c1ccc(Cl)cc1F	70593581	LKEOEYDZQJIOFX-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
C/C=C/C(=O)c1ccc(Cl)cc1Cl	199947745	YCFLXAFVBXFMKZ-NSCUHMNNSA-N	215.079	3.752	30	40	BHEB	
CCN1c2ccc(/C=N\O)cc2[C@@H](C)CC1(C)C	223530067	DTLIHYPKLUXTHM-OKHBPPCESA-N	246.354	3.607	30	40	BHEB	
C=C(C)COc1ccc(C)cc1Br	1578079	AOZJFZHICRGAOX-UHFFFAOYSA-N	241.128	3.712	30	40	BHEB	in-vitro
C#C[C@](O)(c1ccc2ccccc2c1)C(C)(C)C	2143445	AFAQTPUCJKPLOF-KRWDZBQOSA-N	238.330	3.707	30	40	BHEB	
COc1ccccc1/N=C/Cc1ccccc1	16228357	FBXYVWWTNUGWCQ-FOWTUZBSSA-N	225.291	3.640	30	40	BHEB	
COc1ccc(/C=N\c2ccc(C)cc2)cc1	100204194	BSINSMVDCTUMHQ-WJDWOHSUSA-N	225.291	3.754	30	40	BHEB	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C	3947593	NVEQFIOZRFFVFW-SFDCQRBFSA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
N#Cc1sc(Cl)c(Cl)c1Cl	26958316	OSIOJCGRCMJDPP-UHFFFAOYSA-N	212.488	3.580	30	40	BHEB	
CCCCCCCC[C@@]1(C)CCC(=O)O1	100299083	AQFUJAYDUNXOBV-ZDUSSCGKSA-N	212.333	3.833	30	40	BHEB	
O/N=C(\Cl)C(c1ccccc1)c1ccccc1	109185630	HFVPAMWSSVIXIQ-PEZBUJJGSA-N	245.709	3.845	30	40	BHEB	
CC1(C)C[C@@](CC#N)(c2ccc(F)cc2)CCO1	209733	DPDHQPZJMMVGIJ-HNNXBMFYSA-N	247.313	3.566	30	40	BHEB	
CCOc1ccccc1/C=N/c1ccccc1	571171	JYVRQOIPQHEFGZ-FOWTUZBSSA-N	225.291	3.836	30	40	BHEB	
C/C(=C/c1ccccc1)C(=O)c1ccccc1	5045937	DKKXNYQFLLVEHQ-SEYXRHQNSA-N	222.287	3.973	30	40	BHEB	
C[C@@H](CCN=C(S)S)CC(C)(C)C	6487149	LHPJPLJQQAUHLL-QMMMGPOBSA-N	219.419	3.664	30	40	BHEB	
N#Cc1cc2c(cc1C#N)Oc1ccccc1C=C2	78546281	BHOIJLPCSDPZKS-UHFFFAOYSA-N	244.253	3.706	30	40	BHEB	
N#CCCCc1ccc(Cl)cc1Cl	107533538	RNVYCRVSHYCBDP-UHFFFAOYSA-N	214.095	3.840	30	40	BHEB	
CC(C)c1cccc(CSCCCC#N)n1	190994301	FFLHLPKPOQURME-UHFFFAOYSA-N	234.368	3.742	30	40	BHEB	
CCCCCCCC[C@@H](O)C(F)(F)F	95676560	FZHCYMPYGWJDQU-SECBINFHSA-N	212.255	3.660	30	40	BHEB	
CC/C(Cl)=N\OC(=O)Nc1cccc(C)c1	100228934	JGPWWGMDKXTHGC-GXDHUFHOSA-N	240.690	3.506	30	40	BHEB	
CCc1ccc(C#N)n1Cc1ccc(Cl)cc1	226022549	TVPWSKCKTSWCIJ-UHFFFAOYSA-N	244.725	3.624	30	40	BHEB	
Cc1ccc(CCC(=O)c2ccccc2C#N)cc1	2516432	IZBLIZCVMINGAK-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
N#C[C@@H](CCOc1ccccc1)c1ccccc1	34781601	QJJZLFAFXJTMPJ-OAHLLOKOSA-N	237.302	3.763	30	40	BHEB	
COc1ccccc1C(=O)/C=C/c1cccs1	32101704	FEFWANFNRJQSCX-CMDGGOBGSA-N	244.315	3.653	30	40	BHEB	
C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	33831130	BOPIMTNSYWYZOC-UMVBOHGHSA-N	222.372	3.920	30	40	BHEB	biogenic,in-vitro
CC(C)(Cl)C#Cc1ccc(F)c(Cl)c1	95632869	JCSYQYGYBTWYQE-UHFFFAOYSA-N	231.097	3.848	30	40	BHEB	
CCCCCCCCCn1cc([N+](=O)[O-])cn1	100412274	DLECDYZQCHYWEL-UHFFFAOYSA-N	239.319	3.542	30	40	BHEB	
CC[C@@H](C)n1c(C#N)ccc1Cc1ccco1	226031402	JTZOHCQDLYBVIX-LLVKDONJSA-N	228.295	3.515	30	40	BHEB	
O/N=C1\CCC[C@H](c2c[nH]c3ccccc23)C1	13999883	UEPYQNACKFFQIQ-ADHQNKHFSA-N	228.295	3.656	30	40	BHEB	
CCC(CC)Nc1ccc(C#N)c(Cl)c1	37393288	LZBQRLISSAJAAH-UHFFFAOYSA-N	222.719	3.812	30	40	BHEB	
C=CCc1cc(F)c(OCCCC)c(F)c1	95732146	PKAJEIPZTOLYBP-UHFFFAOYSA-N	226.266	3.872	30	40	BHEB	
CCCCCCCCOc1ccccc1C(N)=O	95852116	ZYVUDNVAWMXRMR-UHFFFAOYSA-N	249.354	3.525	30	40	BHEB	
N#C[C@@H](Nc1ccccc1)[C@@H]1C[C@H]1c1ccccc1	5124699	UPXAEOWVHDGLRP-GVDBMIGSSA-N	248.329	3.794	30	40	BHEB	
C=C(Br)Cc1ccccc1CC	85650727	CCUZQUWYXQKIOK-UHFFFAOYSA-N	225.129	3.700	30	40	BHEB	
Cc1ccc(C#CC(C)(C)Cl)c(C)c1	95633521	ZSENSDNXSKCRHL-UHFFFAOYSA-N	206.716	3.672	30	40	BHEB	
N#CCc1c(-c2ccccc2)[nH]c2ccccc12	2569764	CNAHOBNLHXZPRN-UHFFFAOYSA-N	232.286	3.901	30	40	BHEB	
C=C[C@](C)(O)CC/C=C(\C)CC(=O)C=C(C)C	14505784	NYBCPVODSGRKRC-NRUITVPNSA-N	236.355	3.575	30	40	BHEB	biogenic,in-vitro
CCCC(CCC)C(=O)c1cccc(C#N)c1	575362072	ZCMKCHLXQBRWPW-UHFFFAOYSA-N	229.323	3.957	30	40	BHEB	
CSc1ccc(/C=N/c2ccccc2O)cc1	46365	ACVWDQCEFHZVPE-XNTDXEJSSA-N	243.331	3.865	30	40	BHEB	
CC(=O)/C(=C/c1cccc(F)c1)c1ccccc1	1624980	NXIYPLJTRBODAM-WJDWOHSUSA-N	240.277	3.955	30	40	BHEB	
CC(=O)c1ccc(/N=C/c2ccccc2C)cc1	65728	JZBFEDWGFACLGG-GZTJUZNOSA-N	237.302	3.948	30	40	BHEB	
CC(C)C(=O)[C@@H](C#N)c1ccc(C(C)(C)C)cc1	49831461	CHOHTBUYXXFTDS-AWEZNQCLSA-N	243.350	3.816	30	40	BHEB	
C=C(Cl)Cc1ccc(F)cc1Cl	71795215	LTFSARDUDHRYSL-UHFFFAOYSA-N	205.059	3.774	30	40	BHEB	
CN(C)c1ccc2c(c1)[C@H](S)c1ccccc1-2	4809256	RXPGBVHXKNESID-OAHLLOKOSA-N	241.359	3.752	30	40	BHEB	
SCCCc1cccc2ccccc12	84916133	LNAIXKVMFQMSLK-UHFFFAOYSA-N	202.322	3.702	30	40	BHEB	
Cc1cc(Oc2ncccc2C#N)ccc1Cl	12543439	JARCOQLTZLVZKI-UHFFFAOYSA-N	244.681	3.707	30	40	BHEB	
Cc1ccc(N=[N+]=[N-])cc1Br	70994084	HEGNFWHFUJCAOO-UHFFFAOYSA-N	212.050	3.699	30	40	BHEB	
FC(F)=CCC(F)(F)C(F)(F)C(F)(F)F	103531184	YYXVLOSLRTWERQ-UHFFFAOYSA-N	246.072	3.990	30	40	BHEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\c1ccccc1	16740323	WFYNJBOBCQEACO-BEJWFUBJSA-N	241.334	3.784	30	40	BHEB	
CCCCCCCCCCCCON	45331803	RXDBYIXFAFDTHT-UHFFFAOYSA-N	201.354	3.798	30	40	BHEB	
C=C(Br)CCc1ccccc1F	71795136	ZXQVHPBPXRZROF-UHFFFAOYSA-N	229.092	3.667	30	40	BHEB	
C=C1[C@H]2CO[C@H](CC(C)C)[C@H]1[C@H]1[C@@H](C2)C1(C)C	100742600	RDIORAKXEXLFKD-ARILJUKYSA-N	234.383	3.896	30	40	BHEB	biogenic
O=C1/C(=C\c2ccco2)CC/C1=C\c1ccco1	17859784	UIVKNNAQRINTRE-DSOJMZEYSA-N	240.258	3.703	30	40	BHEB	
C=CC[C@@H](NCCc1ccccc1)c1ccco1	19735217	DENSQFIUVKVMOD-OAHLLOKOSA-N	241.334	3.729	30	40	BHEB	biogenic
C=CC[C@H](C#Cc1ccc(C)cc1)N(CC)CC	2288889	ONPRFAGFWVXEOK-QGZVFWFLSA-N	241.378	3.633	30	40	BHEB	
O=C(/C=C/c1ccco1)c1cccc(Cl)c1O	4349948	WDBKFOOHOSAOOE-VOTSOKGWSA-N	248.665	3.535	30	40	BHEB	
C(=C\c1ccccc1)\C=N\Nc1ccccc1	17427542	WKFCGJZYIWAEEX-YTLDOUCOSA-N	222.291	3.798	30	40	BHEB	
C=CCCCCCOCc1ccccc1	43505081	JCGGDUWEIJOEMO-UHFFFAOYSA-N	204.313	3.950	30	40	BHEB	
O=C1CCCCC/C1=C/c1cccc([N+](=O)[O-])c1	3588557	FCJXKWDSDZGEHY-XFXZXTDPSA-N	245.278	3.511	30	40	BHEB	
CCCC[C@H](CC)C(=O)Nc1cccc(C#N)c1	20369360	RDIJXYJYNAHQII-ZDUSSCGKSA-N	244.338	3.713	30	40	BHEB	
CC/C(=N\O)[C@@H]1C[C@H](C(C)C)CC=C1C	100735744	GWZZSXIPTKSSME-PPKRYTBKSA-N	209.333	3.855	30	40	BHEB	
N#Cc1ccccc1/N=N\c1ccccc1	104191134	LOXVXJJDCCIQRJ-NXVVXOECSA-N	207.236	3.974	30	40	BHEB	
Cc1ccc(Oc2ccc(C#N)cc2)cc1C	1504337	GNGWCBRUTXHXFY-UHFFFAOYSA-N	223.275	3.967	30	40	BHEB	
O=C(O)c1ccc(NN=C2CCCCCC2)cc1	6943087	ZRIRSBPTJQQLKX-UHFFFAOYSA-N	246.310	3.507	30	40	BHEB	
C=CCCC(=O)c1cccc(C(C)C)c1	394537899	QDFSOZZDTJVLKD-UHFFFAOYSA-N	202.297	3.959	30	40	BHEB	
Cc1cccc(N/C=C2/CCC[C@@H](C)C2=O)c1C	409175267	YSFKDGFKALACOV-XTCQQWIJSA-N	243.350	3.988	30	40	BHEB	
C[C@H](NC1=CC(=O)CC(C)(C)C1)c1ccccc1	4566693	QNQLMTJVVIKTIR-LBPRGKRZSA-N	243.350	3.610	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	5127997	FANQEIMTCNGAGK-IZZDOVSWSA-N	238.286	3.597	30	40	BHEB	
Cc1ccc(Sc2ccc(C#N)cn2)c(C)c1	19846592	MRVJOZZAUORBMB-UHFFFAOYSA-N	240.331	3.721	30	40	BHEB	
Cc1cccc(/C=C/C(=O)c2cccs2)c1	32015604	LJFHGFFCZUZIHT-BQYQJAHWSA-N	228.316	3.953	30	40	BHEB	
CC(C)CC#Cc1ccccc1OC(F)(F)F	95633943	QTXLKPAVVMCMSK-UHFFFAOYSA-N	242.240	3.983	30	40	BHEB	
Oc1ccccc1/C=N\c1ccc(Cl)cc1	98044824	OZLVEHYXNFJUFS-DHDCSXOGSA-N	231.682	3.796	30	40	BHEB	
CC(C)C(C)(C)[C@@H]1CC/C(=N/O)[C@@H](C)C1	101313434	VJZSRSSLXIIKRT-LLEOHVOKSA-N	211.349	3.935	30	40	BHEB	
ON=C/C(=C(/Cl)C(F)(F)F)c1ccccc1	257350780	ADLJYFYSDNWAMU-GPKHQEQRSA-N	249.619	3.659	30	40	BHEB	
CC(C)S/C(S)=N/c1cccc(F)c1	5732984	MQVLHKAWUXNJQD-UHFFFAOYSA-N	229.345	3.885	30	40	BHEB	
CCCC/C(=N\O)c1c[nH]c2ccccc12	100812697	CCWGBWAFVGIHBE-FYWRMAATSA-N	216.284	3.536	30	40	BHEB	
C=CC[n+]1c(C)csc1Nc1ccc(C)cc1	1498019	NYOBKFJKAKPGJL-UHFFFAOYSA-O	245.371	3.582	30	40	BHEB	
C#Cc1cccc(N[C@H]2CCCC[C@H]2C)c1	19876825	KFQGCLGPUOOOBH-DOMZBBRYSA-N	213.324	3.659	30	40	BHEB	
Cc1cccc(C#C[Si](C)(C)C)c1C	238499465	SZJVFPPKUYGFOG-UHFFFAOYSA-N	202.373	3.532	30	40	BHEB	
C=C(C)C1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C	238605	DAGLQUMYAOZWKG-HESLUPGFSA-N	236.355	3.544	30	40	BHEB	biogenic
Cc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1	33414336	WSNQCLMGWCDWPM-WDZFZDKYSA-N	238.286	3.597	30	40	BHEB	
C=C(C)C1(C(C)=O)[C@@H]2CC[C@@H]1c1ccccc12	101037506	KJFGWVHXBXGXIZ-HUUCEWRRSA-N	226.319	3.813	30	40	BHEB	
CCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	102584769	WPWKRTTVSJZWBF-MELADBBJSA-N	237.387	3.509	30	40	BHEB	
C=C(Cl)CCc1cccc(C(=O)OCC)c1	2245357	YUMWHZFWFRINJG-UHFFFAOYSA-N	238.714	3.548	30	40	BHEB	
CC/C(=N\O)C1=C[C@@]2(C)CC[C@@H]1C2(C)C	13405796	LMOJMDVHOXUIJK-QENXKPKHSA-N	207.317	3.609	30	40	BHEB	
Cc1c(Cl)cccc1-n1c(C)cc(C#N)c1C	32101911	WZDHGYQQFDDAMN-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
Cc1ccc(C)c(Nc2ccc(C#N)cc2N)c1	35674560	KEZBBQOVJAKZAZ-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
CN(/N=N\c1ccccc1C#N)c1ccccc1	100440383	NOXSYPLCDQEOML-MSUUIHNZSA-N	236.278	3.693	30	40	BHEB	
Cc1cccc(/C=C2\Cc3ccccc3C2=O)c1	1757036	VVLDMLRTNDUXKS-XNTDXEJSSA-N	234.298	3.817	30	40	BHEB	
CCCCCCCCC[C@@H]1OC[C@H](C)O1	1874351	SJLDHKPBFAHHSI-QWHCGFSZSA-N	214.349	3.889	30	40	BHEB	endogenous,in-man
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\c1ccccc1	100931965	WFYNJBOBCQEACO-FCZHFAASSA-N	241.334	3.784	30	40	BHEB	
N#Cc1ccccc1C(=O)CCC1CCCC1	575361859	OBAXKFSWSCYSMG-UHFFFAOYSA-N	227.307	3.711	30	40	BHEB	
Oc1ccc(Cl)cc1/C=N/c1cccc(F)c1	5286763	JBAVLOGIZIWPKC-LZYBPNLTSA-N	249.672	3.935	30	40	BHEB	
N#Cc1ccccc1Cn1ccc2ccccc21	6757520	NPUGIOHGEPHPBG-UHFFFAOYSA-N	232.286	3.561	30	40	BHEB	
C=C(Cl)[C@](F)(OC(F)(F)F)C(F)(F)F	16159172	HDIYAKAUYPORQI-VKHMYHEASA-N	246.509	3.503	30	40	BHEB	
CCCCCCCCCCCC[N+](C)(C)N	59314569	DWFSJJFSCFUTQV-UHFFFAOYSA-N	229.432	3.857	30	40	BHEB	
O=C(/C=C1\Cc2ccccc21)c1ccccc1	100356476	HWHZQTMEJCZCLM-SDNWHVSQSA-N	220.271	3.509	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Cl)c(C)c1	169159112	LQPUGOCTJYOPRK-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=C1[C@H]2[C@H](CC(C)C)OC[C@@H]1C[C@H]1[C@H]2C1(C)C	217367705	RDIORAKXEXLFKD-YYFQZIEXSA-N	234.383	3.896	30	40	BHEB	
C=C(Br)Cc1cc(F)ccc1C	71795235	RDQZSNFAAFDKCY-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
C=C1CCC=C(C(=O)O)CC[C@@H]2[C@H]1CC2(C)C	585660622	NXPSZVSYBXSYPZ-QWHCGFSZSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
N#CCCCCCOc1cc(F)ccc1Cl	95733996	CXIANWITWPAGDS-UHFFFAOYSA-N	241.693	3.942	30	40	BHEB	
C=C1CCC=C(CO)CC[C@@H]2[C@@H]1CC2(C)C	255233554	MGIQTXDHQJGPEZ-ZIAGYGMSSA-N	220.356	3.698	30	40	BHEB	
CCCCCCCNCc1cnn(C(C)C)c1	256053842	TWMBEATXYFEHGT-UHFFFAOYSA-N	237.391	3.524	30	40	BHEB	
C=CCCc1c(F)cc(Br)cc1F	689296556	NTCVVOABHJBGQV-UHFFFAOYSA-N	247.082	3.846	30	40	BHEB	
CN(C)c1ccc(/C=C2\CCCCCC2=O)cc1	1651690	JDLYSENYNPGACM-WYMLVPIESA-N	243.350	3.669	30	40	BHEB	
O=C(/C=C(\O)c1cccs1)c1cccs1	106891769	LSZVMHRIKBGPFO-FPLPWBNLSA-N	236.317	3.591	30	40	BHEB	
C[C@H]1CCN(CCCCC#N)[C@@H](c2ccco2)C1	110642777	PGNDDXXMKVKLAB-UONOGXRCSA-N	246.354	3.746	30	40	BHEB	
CCc1ccc(N/C=C/C(=O)c2ccco2)cc1	409179053	PPQALHSLAOHVED-MDZDMXLPSA-N	241.290	3.651	30	40	BHEB	
C(#C[C@@H]1Nc2ccccc2S1)c1ccccc1	5338305	AJOPOWNBBNZHMX-OAHLLOKOSA-N	237.327	3.582	30	40	BHEB	
C=CCc1ccc(F)cc1OCCCC	95730431	ZCJJAAGJHOBICW-UHFFFAOYSA-N	208.276	3.733	30	40	BHEB	
Cc1ccc([C@@H](CC#N)c2ccco2)cc1	507287	UUQOJLZOKMVYPY-CYBMUJFWSA-N	211.264	3.634	30	40	BHEB	
CC(C)=CC(=O)C[C@@]1(C)CC[C@H](c2ccoc2)O1	1567082	QQYXBLIHHIHFCW-HUUCEWRRSA-N	248.322	3.815	30	40	BHEB	biogenic
C[C@@H](C=O)c1cccc(Oc2ccccc2)c1	34185251	NJRSTUGHBPTBSB-LBPRGKRZSA-N	226.275	3.781	30	40	BHEB	
CCCCC#Cc1cc(Cl)ccc1OC	95631528	FIVRKBIGLTYUPU-UHFFFAOYSA-N	222.715	3.890	30	40	BHEB	
C=CCSc1cc(C)c(OC)c(C)c1	95733086	OQUDBDAIQYFRLO-UHFFFAOYSA-N	208.326	3.590	30	40	BHEB	
CSc1scc2c1C(=NO)CC(C)(C)C2	254741873	MSRIAXHKDICKTA-UHFFFAOYSA-N	241.381	3.621	30	40	BHEB	
Cc1ccsc1/C=C/C(=O)c1ccco1	71977200	SRQPGVBSYRSIRH-SNAWJCMRSA-N	218.277	3.546	30	40	BHEB	
Cc1cc(SC2CCCCC2)ncc1C#N	72223830	LHYXTKGOJRWYPH-UHFFFAOYSA-N	232.352	3.687	30	40	BHEB	
Cc1nc(SCCCCC#N)sc1C	96475499	CHZKSQQFLOGVSE-UHFFFAOYSA-N	226.370	3.546	30	40	BHEB	
CSc1scc2c1/C(=N\O)CC(C)(C)C2	100016220	MSRIAXHKDICKTA-WQLSENKSSA-N	241.381	3.621	30	40	BHEB	
CCCCCCCCCCNC(=O)OCC	1600077	VEPXHJBBERABON-UHFFFAOYSA-N	229.364	3.873	30	40	BHEB	
CCCCCCCCCCCOC=O	1848552	OASFNORBKVGDRW-UHFFFAOYSA-N	200.322	3.690	30	40	BHEB	biogenic
N#CCc1ccc2c(c1)Oc1ccccc1O2	82290874	FEMVLLIMUFLNEF-UHFFFAOYSA-N	223.231	3.651	30	40	BHEB	
CCc1cccc(C)c1-n1c(C)cc(C#N)c1C	223708585	WGCIVCAEGVWSCU-UHFFFAOYSA-N	238.334	3.837	30	40	BHEB	
Cc1ccsc1/C=N/Nc1ccccc1	4178156	ZXIISSRKPKENHP-UKTHLTGXSA-N	216.309	3.503	30	40	BHEB	
C=C(C)CCc1cc(F)c(F)cc1F	1848444279	VWQUSEIVTYOGIH-UHFFFAOYSA-N	200.203	3.613	30	40	BHEB	
C=CCSc1ccc(Cl)cc1[N+](=O)[O-]	1569182	OQDYFTCIQPSVEN-UHFFFAOYSA-N	229.688	3.526	30	40	BHEB	
C=C(Cl)CCc1ccccc1C(=O)OCC	2245347	DSPDHPASFLXWRZ-UHFFFAOYSA-N	238.714	3.548	30	40	BHEB	
COc1ccc(/C=C\C(=O)c2ccccc2)cc1	4566887	XUFXKBJMCRJATM-XFXZXTDPSA-N	238.286	3.591	30	40	BHEB	
Oc1ccccc1/C=N\c1cccc(Cl)c1F	5290523	IMMQPCKQYAZUIT-PXNMLYILSA-N	249.672	3.935	30	40	BHEB	
COc1c(Cl)cc(Cl)c(C)c1[C@H](C)C=O	17428113	XMCYVBSLDSSHJX-ZCFIWIBFSA-N	247.121	3.613	30	40	BHEB	
Cc1ccc(/N=C\c2ccc(N(C)C)cc2)cc1	17748914	FMUYBNRWFQLFLY-ATVHPVEESA-N	238.334	3.812	30	40	BHEB	
Cc1ccc(Cc2ccc(C#N)n2C(C)C)cc1	226029712	CUOHRLLAEWOKOT-UHFFFAOYSA-N	238.334	3.840	30	40	BHEB	
C/C(=N\O)C(c1ccccc1)c1ccccc1	17300311	ZQYXETXXJRABGG-FOWTUZBSSA-N	225.291	3.669	30	40	BHEB	
C=CCc1cccc(OCc2ccccc2)c1	43505086	UMYKERUZGDRQKN-UHFFFAOYSA-N	224.303	3.994	30	40	BHEB	
CCc1ccccc1C#Cc1ccccc1	95632109	XYQVKEHDXKAAST-UHFFFAOYSA-N	206.288	3.649	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(C)cc(F)c1	95632245	LYNFFMPNZIMSQG-BLLLJJGKSA-N	248.341	3.673	30	40	BHEB	
C=C(C)C(=O)c1ccc(Cl)cc1Cl	83989890	UNXMOEDOUUCHMW-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
Cc1cc(/N=C/c2cc(C)n(C)c2C)ccc1F	408784499	UBRUBPULMMJIGL-RQZCQDPDSA-N	244.313	3.840	30	40	BHEB	
CC(C)c1ccc(CN(CC#N)C(C)C)cc1	80217039	LSZCQJRQRJVOTR-UHFFFAOYSA-N	230.355	3.544	30	40	BHEB	
O=C1/C(=C2/CC=CS2)CCc2ccccc21	100291430	LGANYRYIUGTSNB-SEYXRHQNSA-N	228.316	3.720	30	40	BHEB	
C/C=C/C(=O)c1c(C)ccc2ccccc12	309520167	XTUVTYIXMPLAAN-ZZXKWVIFSA-N	210.276	3.907	30	40	BHEB	
C=C(C)Cc1c(F)cc(Br)cc1F	606291737	WUJUSSLJMMZMTN-UHFFFAOYSA-N	247.082	3.846	30	40	BHEB	
CCCSc1nc2ccc(C)cc2cc1C#N	2072183	VTTIPAJBTOPTGF-UHFFFAOYSA-N	242.347	3.917	30	40	BHEB	
Cc1cc2ccccc2n1Cc1ccccc1C#N	6266435	NCIPDDOHWKTCNY-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
N#CC1(c2c(Cl)cccc2Cl)CC1	34940464	KBMHWXKIWQODLX-UHFFFAOYSA-N	212.079	3.549	30	40	BHEB	
C=C(C)CN(CC)[C@@H](C)c1ccc(C#N)cc1	54340528	KZEWJBSQWBWWPY-ZDUSSCGKSA-N	228.339	3.517	30	40	BHEB	
C=C(C)C(=O)Oc1ccccc1-c1ccccc1	1725143	QUEWJUQWKGAHON-UHFFFAOYSA-N	238.286	3.835	30	40	BHEB	
C=C(C)CCC[C@H](C)CCOC(=O)CC	2041118	HIOFEMJTKIEZFX-LBPRGKRZSA-N	212.333	3.712	30	40	BHEB	endogenous,in-man
Cc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1	5560537	JSHGDWYWDFXERD-JKSCSLPYSA-N	230.355	3.592	30	40	BHEB	
Cc1cc2ccccc2n1Cc1ccc(C#N)cc1	5986733	LIDOBYQPBWSUDD-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
CCOc1ccc(C(=O)/C=C\c2ccco2)cc1	33785745	PGGLZCHHNHKVKW-KTKRTIGZSA-N	242.274	3.574	30	40	BHEB	
CCC(CC)Nc1cc(Cl)ccc1C#N	36954469	MHFVGXDRXQYMBC-UHFFFAOYSA-N	222.719	3.812	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(C)cc(F)c1	95632246	LYNFFMPNZIMSQG-WBMJQRKESA-N	248.341	3.673	30	40	BHEB	
Clc1cccc(/C=N/c2nccs2)c1	100403303	XALDUPRFYPHNPL-NTUHNPAUSA-N	222.700	3.547	30	40	BHEB	
CC(C)=CC(=O)c1cc(Br)cs1	117873457	GHZADPSKSAVKSH-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
CCOc1cccc(/C=N\c2ccccc2)c1	409203941	ZMUNOIWSWMDVHC-VBKFSLOCSA-N	225.291	3.836	30	40	BHEB	
Cc1ccc(S/N=C\c2ccccc2O)cc1	17021628	KBLQWCDXMGHPQM-GDNBJRDFSA-N	243.331	3.827	30	40	BHEB	
CCCCCCC(=O)/C=C\c1ccccc1O	17064687	RFGHUKFHHNQEIC-QXMHVHEDSA-N	232.323	3.945	30	40	BHEB	
C#CCOc1c(Cl)cc(C(C)(C)C)cc1C#N	225292301	WVLRFHGFIRCHSP-UHFFFAOYSA-N	247.725	3.521	30	40	BHEB	
CC1(C(=O)/C=C/c2ccco2)CCCCC1	69542	IRWJGBJYSPUZMS-BQYQJAHWSA-N	218.296	3.832	30	40	BHEB	
CCOc1ccc(/C=N\Nc2ccccc2)cc1	32264057	VIFKPPALNDYUPC-VBKFSLOCSA-N	240.306	3.531	30	40	BHEB	
O=C1C(=C2SCCS2)CCc2ccccc21	51329730	MVMQURCCUAZLSB-UHFFFAOYSA-N	248.372	3.507	30	40	BHEB	
CC(C)c1cc(C#N)n(Cc2ccccc2)c1	78404785	MTGOJVLKCCHSHL-UHFFFAOYSA-N	224.307	3.531	30	40	BHEB	
FC(F)(F)CC(C(F)(F)F)C(F)(F)F	103526187	ZLLFAXODNBYNCI-UHFFFAOYSA-N	234.061	3.680	30	40	BHEB	
CCCc1ccc(C(=O)C=C(C)C)cc1	233395993	JMPJVYJODNQEBD-UHFFFAOYSA-N	202.297	3.788	30	40	BHEB	
Oc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	257158	YSJOHAQUDMOXRF-CXUHLZMHSA-N	236.274	3.624	30	40	BHEB	
Cc1cccc(C)c1OCc1ccccc1C#N	11834108	SQFPNYAJQZACSG-UHFFFAOYSA-N	237.302	3.754	30	40	BHEB	
CCCCCCCCC1O[C@@H](C)[C@@H](C)O1	1584059	PPQQCUYSNPLHBU-FUNVUKJBSA-N	214.349	3.887	30	40	BHEB	
CCCCCCCCCCSC(=N)N	1666682	LRWNUFGVDBJUTF-UHFFFAOYSA-N	216.394	3.754	30	40	BHEB	
C=C(Cl)Cc1c(C)cccc1Cl	71795212	XQAWYOLRYXVCDW-UHFFFAOYSA-N	201.096	3.943	30	40	BHEB	
CCCC/N=C(/O[C@H]1C=CCCC1)SC	104300523	PNUUUXUAKXGWCV-IBPBOOLHSA-N	227.373	3.631	30	40	BHEB	
C[C@H](S)c1ccc(C(F)(F)F)cc1	20476720	NTVATXXFGSJRFW-LURJTMIESA-N	206.232	3.696	30	40	BHEB	
Cc1ccc(CNc2cccc(F)c2C#N)cc1	24980866	SQOINNCKUSTMRC-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	
CC(C)(Cl)C#Cc1ccc(Cl)cc1	95631820	ZFMRHFQORGBRCK-UHFFFAOYSA-N	213.107	3.709	30	40	BHEB	
C=CCc1cc(F)c(F)c(OCCCC)c1	95732132	DPARXNFUSKKUSF-UHFFFAOYSA-N	226.266	3.872	30	40	BHEB	
C(#Cc1ccccc1)/C=C\c1ccccc1	97324122	LHNRWGOBPNCPKQ-QPEQYQDCSA-N	204.272	3.752	30	40	BHEB	
C=C(C)[C@@H]1CCC(C)=C1CC/C(C)=N/O	100740905	VFPXOSMLLKRTKH-SEVUAYLXSA-N	207.317	3.919	30	40	BHEB	biogenic
CSC(=CC(=O)c1ccc(F)cc1)SC	81938	WSHCMRXFHOORNG-UHFFFAOYSA-N	242.340	3.576	30	40	BHEB	
Cc1ccc(/C=C2\CCCC\C2=N/O)cc1	6487016	DYMYTHAULUTHEV-HFEXRDJISA-N	215.296	3.783	30	40	BHEB	
CC(C)(C)c1ccc(C2(C#N)CCC2)cc1	37287300	VUUXXVHKXWERRD-UHFFFAOYSA-N	213.324	3.929	30	40	BHEB	
N#Cc1ccc(-c2cc3ccccc3[nH]2)cc1	38812840	NZUDKAAOXMHCDE-UHFFFAOYSA-N	218.259	3.707	30	40	BHEB	
N#Cc1ccc(C(=O)/C=C/c2cccs2)cc1	13141574	JHOFCWRSECVIIT-BQYQJAHWSA-N	239.299	3.516	30	40	BHEB	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1S	16429396	KJASWQJUKABNAO-UHFFFAOYSA-N	246.722	3.562	30	40	BHEB	
C=CCn1c(C)cs/c1=N\c1cccc(C)c1	16804898	PUCRNMLFHBVJBI-PFONDFGASA-N	244.363	3.585	30	40	BHEB	
C=C(Cl)Cc1cc(C)c(OC)c(C)c1	43208813	WAYGDFJLRGQPEQ-UHFFFAOYSA-N	210.704	3.607	30	40	BHEB	
C=C(Cl)Cc1cc(F)cc(Br)c1	1848444242	DNYLRPBSVAHLAL-UHFFFAOYSA-N	249.510	3.883	30	40	BHEB	
COc1ccc2cc([C@@H](C)S)ccc2c1	20476492	JIIBJEXDZXKENZ-SECBINFHSA-N	218.321	3.839	30	40	BHEB	
Oc1ccccc1/C=N\c1cccc(Cl)c1	2163590	LNPIEQXKHFAABI-DHDCSXOGSA-N	231.682	3.796	30	40	BHEB	
N#C[C@@]1(Cc2ccccc2)N=Nc2ccccc21	5081670	UGWUQWCBZPGEQO-OAHLLOKOSA-N	233.274	3.745	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccco2)c(C)c1	5328120	LXMJCCGGGNVBFC-SOFGYWHQSA-N	226.275	3.793	30	40	BHEB	
CCCCCCCCCC[C@H]1COC[C@H](C)N1	100217675	CUFOZPDPAQJDTM-GJZGRUSLSA-N	241.419	3.894	30	40	BHEB	
O/N=C1\C[C@@H]2CCCc3ccc4cccc1c4c32	104259197	DPFZBMDNGHKSCI-KNEMVRMJSA-N	237.302	3.842	30	40	BHEB	
CC[C@H](C(=O)c1cccc(C#N)c1)c1ccccc1	575362067	YXVMJVHDFZILSA-INIZCTEOSA-N	249.313	3.935	30	40	BHEB	
CCNC(C)(C)[C@@H](S)c1ccc(Cl)s1	5887660	WPEHCWWPUMKMHI-VIFPVBQESA-N	249.832	3.761	30	40	BHEB	
C=CCCC(=O)c1ccc(Br)s1	70597571	XKFTWHMLMKMNNN-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
C[C@@H](SCCCC#N)c1ccc(C#N)cc1	190949118	AGKKCEIMVOPNMC-LLVKDONJSA-N	230.336	3.656	30	40	BHEB	
C=C(C)C/C=C(/CO)[Si](C)(CC)CC	195798038	RVWJIUKEYIJXPX-XFXZXTDPSA-N	212.409	3.529	30	40	BHEB	
C/C=C/C(=O)c1csc2ccccc12	307126258	COGBGARZVRPBFG-GORDUTHDSA-N	202.278	3.660	30	40	BHEB	
C=CC[C@H](O)c1ccc(Cl)c(Cl)c1	38587078	OKECYPLFPZDELH-JTQLQIEISA-N	217.095	3.603	30	40	BHEB	in-vitro
C=CCCc1ccnc(NC(=O)OC(C)(C)C)c1	39042925	XGNOEILWRMLWHR-UHFFFAOYSA-N	248.326	3.547	30	40	BHEB	
CCCCCCCc1cc(O)ccc1O	101005000	GUTJKXDLQINLLR-UHFFFAOYSA-N	208.301	3.611	30	40	BHEB	
Cc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1	1098508	HSQNLBDQSRBCLJ-RQZCQDPDSA-N	238.290	3.827	30	40	BHEB	
Cc1ccc(C)c(Nc2ccc(C#N)cc2)c1	9235438	LJJCPVGAKFHBMD-UHFFFAOYSA-N	222.291	3.919	30	40	BHEB	
O=C1/C(=C\c2ccncc2)CCCc2ccccc21	12940596	IUSBYQMUTLJSFR-QINSGFPZSA-N	249.313	3.684	30	40	BHEB	
CC(C)c1ccc(-c2csc(CC#N)n2)cc1	19432936	KZRKPUNUGBXBHE-UHFFFAOYSA-N	242.347	4.000	30	40	BHEB	
C=C(Cl)Cc1ccc(Br)s1	43209543	GHQNTNDDGWOMDP-UHFFFAOYSA-N	237.549	3.806	30	40	BHEB	
N#Cc1ccc(Cl)nc1-c1ccccc1Cl	96510640	CSBWNONUBCHLIH-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H](O)C(C)=C2C1	5029097	APWLDLGOYJHNIK-QEJZJMRPSA-N	220.356	3.840	30	40	BHEB	in-man
N#Cc1c(-c2ccccc2)[nH]c2ccccc12	11950551	UKTCNGNAHOKIGG-UHFFFAOYSA-N	218.259	3.707	30	40	BHEB	
C=CCC[C@@H](CC)N[C@@H](C)c1c(C)noc1C	96477615	VLKRWOCFFUFTAF-GXFFZTMASA-N	236.359	3.687	30	40	BHEB	
C=C(Br)CCc1ccccc1	135647561	FXQTUECZVAFUFD-UHFFFAOYSA-N	211.102	3.528	30	40	BHEB	
CCCCCCCC12CCC(O)(CC1)CC2=O	2116099	SLBFBHLFJPKIFR-UHFFFAOYSA-N	238.371	3.611	30	40	BHEB	biogenic
C/C(=C/C(=O)c1cccs1)Nc1ccccc1	408564379	ZSJGMRAHPPPHMZ-KHPPLWFESA-N	243.331	3.947	30	40	BHEB	
Cc1ccc(N/N=C/c2ccc(C#N)cc2)c(C)c1	4919735	DATMPEDDNWHQFA-WOJGMQOQSA-N	249.317	3.621	30	40	BHEB	
C/C(=N\Nc1cccc(Cl)c1)c1ccncc1	5020179	ULAZSTNKHZVAKT-MHWRWJLKSA-N	245.713	3.571	30	40	BHEB	
CCCN(CC#Cc1ccc(Cl)cc1)CCC	26803130	JQHCWKBZZGWSEN-UHFFFAOYSA-N	249.785	3.814	30	40	BHEB	
CCCCCCCC[C@@H](C)C(=O)OCC	86050397	KGKUZGKMSKOEOK-GFCCVEGCSA-N	214.349	3.936	30	40	BHEB	
CCCCn1c(C#N)ccc1Cc1ccccc1	226027704	KABNJNDWKIAIFX-UHFFFAOYSA-N	238.334	3.751	30	40	BHEB	
C[C@@H](S)c1cccc(C(F)(F)F)c1	20476532	HLNVZONSYDSVSN-ZCFIWIBFSA-N	206.232	3.696	30	40	BHEB	
Cc1ccc(Cn2cc(C#N)c3ccccc32)cc1	41297551	NQQUKEPGPUZCBQ-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
C=CC[C@H](O)c1ccc(CCCC)cc1	95731521	KYRVLMWZIGILIL-AWEZNQCLSA-N	204.313	3.639	30	40	BHEB	
C/C(=N\C1CCCCC1)c1ccccc1O	100136615	ZCCKPCBSASQBNL-RVDMUPIBSA-N	217.312	3.534	30	40	BHEB	in-vitro
Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C	13555778	CCPOCBAXQTWAJV-UHFFFAOYSA-N	243.350	3.988	30	40	BHEB	
C=C(Br)Cc1ccc(C)c(C)c1	71795100	PNYZSVZHTKEMPC-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
CCCCCC[C@@H](/C=N\O)[C@](C)(O)CCC	104284155	FWDMPPJLAFGVPE-LXEUJBCBSA-N	229.364	3.584	30	40	BHEB	
Cc1cc(C)c([C@H]2CC(=O)C=C(O)C2)c(C)c1	137380667	PJOPLUVTUPVUAO-GFCCVEGCSA-N	230.307	3.500	30	40	BHEB	
O=C1/C(=C\c2ccccc2F)Cc2ccccc21	247078	FPXZIAVVLBSJHB-RAXLEYEMSA-N	238.261	3.648	30	40	BHEB	
CC(C)=CC(=O)C[C@]1(C)CC[C@@H](c2ccoc2)O1	1567081	QQYXBLIHHIHFCW-GJZGRUSLSA-N	248.322	3.815	30	40	BHEB	biogenic
Cc1ccc(C#Cc2ccc(C)c(F)c2)cc1	95633711	VOCORWUARUXWTK-UHFFFAOYSA-N	224.278	3.842	30	40	BHEB	
C=CCCOCc1ccc(Br)cc1	49600828	ANXRKWDBIQTXQM-UHFFFAOYSA-N	241.128	3.542	30	40	BHEB	
CCN1c2ccc(/C=N/O)cc2[C@@H](C)CC1(C)C	223530128	DTLIHYPKLUXTHM-YAFRSCOQSA-N	246.354	3.607	30	40	BHEB	
CCCCCCCC[N+]1([O-])CCCCC1	1565873	SHVWKKYCYUWFPD-UHFFFAOYSA-N	213.365	3.845	30	40	BHEB	
N#CCOc1ccc(-c2ccccc2)cc1Cl	19804839	FHOAIPSXIMRBOD-UHFFFAOYSA-N	243.693	3.909	30	40	BHEB	
C=C1[C@H]2CO[C@H](CC(C)C)[C@H]1[C@H]1[C@H](C2)C1(C)C	105364766	RDIORAKXEXLFKD-QKGCVVFFSA-N	234.383	3.896	30	40	BHEB	biogenic
Cc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2)c1	5418226	VQCDHUITEKSJND-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
CC(C)(C)CC(C)(C)NCC#Cc1ccccc1	6857327	CPRSHNYHKWGQJI-UHFFFAOYSA-N	243.394	3.843	30	40	BHEB	
C#CCSc1ccc(Cl)c(Cl)c1	83867483	WSHMAYKCCITWQF-UHFFFAOYSA-N	217.120	3.719	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1ccccc1CC	95632120	WTIMKWLIFIOSLO-MRXNPFEDSA-N	230.351	3.542	30	40	BHEB	
CC1=CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21	223792073	NFPATMOBGDNHGM-UHFFFAOYSA-N	246.741	3.843	30	40	BHEB	
Cc1cccc(/N=C/c2ccc(O)cc2)c1C	5419197	OTARXAWRNDMASH-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
C[C@@H]1CCC[C@@H](C)N1/N=C/C=C/c1ccccc1	5518246	DLIBEFFCZLWBOP-OLKMPTFQSA-N	242.366	3.949	30	40	BHEB	
O=C(/C=C/c1ccsc1)c1cccs1	17222026	BLXLKHPDMGGTDQ-ONEGZZNKSA-N	220.318	3.706	30	40	BHEB	
C[C@H](S)c1ccc(F)c(Br)c1	61689599	NXDXUTCFJUQGPD-YFKPBYRVSA-N	235.121	3.579	30	40	BHEB	
C=CCCC(=O)c1cc(Br)cs1	70598641	ZMYKPXYPQBGVLY-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
C[Si](C)(C)C#Cc1cc(F)cc(Cl)c1	238517210	CFWYDKCUPRFQSC-UHFFFAOYSA-N	226.754	3.708	30	40	BHEB	
CCN1C=CC=C/C1=C/C=Nc1ccccc1	334157145	AZHZSFDQHQKYTG-MSWBCGDUSA-N	224.307	3.678	30	40	BHEB	
FC(F)=C(F)C(F)(F)C(F)(F)Cl	72265613	AARHFRMJZTZXLE-UHFFFAOYSA-N	216.483	3.531	30	40	BHEB	
CC(C)CC#Cc1cc(F)cc(Cl)c1	95633346	MSRVLITULKJWFG-UHFFFAOYSA-N	210.679	3.877	30	40	BHEB	
CCCCC#CCCCC(OCC)OCC	43503245	RQUYUKTWKLBPFO-UHFFFAOYSA-N	226.360	3.749	30	40	BHEB	
CC(C)=CCC[C@H](C)C/C=N/n1c(C)nnc1C	95950634	XEZFPJOMCZUVPP-XBUHWIKASA-N	248.374	3.501	30	40	BHEB	
C=C(C)CN(CC)Cc1ccc(Cl)cc1	4551305	DFKNBVBGJFYSKG-UHFFFAOYSA-N	223.747	3.738	30	40	BHEB	
CC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)S1	5389800	MODIDALVOOUPNV-UHFFFAOYSA-N	244.383	3.677	30	40	BHEB	
C=CCOc1c(C)cc(C)cc1/C=C\C	17002552	PEPKGHHYUAMGBO-ALCCZGGFSA-N	202.297	3.901	30	40	BHEB	
Cc1ccc(Nc2ccc(N)cc2C#N)c(C)c1	20135081	DSCMHCLSIRAYSH-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
O=C(/C=C/c1ccc(Cl)s1)c1ccco1	79111075	FKOSHNCMYKINRC-HWKANZROSA-N	238.695	3.891	30	40	BHEB	
O=C1C=C2CC[C@@H](c3ccc(O)cc3)C[C@H]2CC1	1697397	XPJANFHNOXAWAT-CHWSQXEVSA-N	242.318	3.565	30	40	BHEB	biogenic,in-vitro
CCCC[C@H](CC)C(=O)Nc1ccc(C#N)cc1	4614977	ONAHQOHAYDWYIL-ZDUSSCGKSA-N	244.338	3.713	30	40	BHEB	
C=C(C)C(=O)c1ccc(Br)cc1C	169190626	XDNPSOLRAWZGCM-UHFFFAOYSA-N	239.112	3.516	30	40	BHEB	
Cc1c(C#N)c2ccccc2n1Cc1ccccc1	5881655	KYZPLWBKMAMUIV-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
O=C(/C=C\c1cccs1)c1ccccc1	17424459	VLDDOTFTMZJIEM-HJWRWDBZSA-N	214.289	3.644	30	40	BHEB	
C[C@@H](Nc1cccc(C#N)c1)c1ccccc1F	19922123	KTMCPLRYEXIVQC-LLVKDONJSA-N	240.281	3.870	30	40	BHEB	
C=CCCc1cccc(C(F)(F)F)c1	71795173	BTSKNRRMHVGQGI-UHFFFAOYSA-N	200.203	3.824	30	40	BHEB	
CCCC(CCC)C(=O)c1ccc(C#N)cc1	575361758	FKLWLFSQNFFILV-UHFFFAOYSA-N	229.323	3.957	30	40	BHEB	
CCC(Cc1ccccc1)=NNc1ccncc1	254618262	JZQIXQNHHIFOIM-UHFFFAOYSA-N	239.322	3.502	30	40	BHEB	
CCOc1ccc(/C=N/c2ccccc2F)cc1	447621	UWYSJWBOJHIVER-GZTJUZNOSA-N	243.281	3.975	30	40	BHEB	
CC(C)C/C(=N\O)c1ccc2c(c1)CCCC2	5380359	DWDVWFVHCUXZPF-FOCLMDBBSA-N	231.339	3.790	30	40	BHEB	
C=C1CC[C@]2(C)[C@@H](O)[C@@H]1[C@@]1(C)CCC[C@@]21C	101049212	JKHYQMRSAYOHOA-XLWJZTARSA-N	220.356	3.530	30	40	BHEB	
Cc1cc2c(cc1C=NO)[C@@H](C)CC(C)(C)N2C	250906930	ADCHTGNFEANPTA-NSHDSACASA-N	246.354	3.525	30	40	BHEB	
C=CCCc1ccc(OC(F)(F)F)cc1	95631366	GEGONSLFKGEJIA-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
CCCCC[C@H](O)C#Cc1ccc(CC)cc1	95632168	BJPWZMFQEPYDIR-INIZCTEOSA-N	230.351	3.542	30	40	BHEB	
CCCCCCC[C@@H](CCC)C(=O)O	2509963	APKRDOMMNFBDSG-LLVKDONJSA-N	200.322	3.848	30	40	BHEB	
Nc1ccccc1/N=C/c1c[nH]c2ccccc12	9482118	ARNVQAJQYYRALN-VCHYOVAHSA-N	235.290	3.501	30	40	BHEB	
C=C(Br)Cc1cc(F)cc(Cl)c1	63457941	UXMYCWZWUMAYQY-UHFFFAOYSA-N	249.510	3.930	30	40	BHEB	
COc1c(Cl)cc(Cl)c(C)c1[C@@H](C)C=O	1705356	XMCYVBSLDSSHJX-LURJTMIESA-N	247.121	3.613	30	40	BHEB	
C=C(Br)CCc1cccc(OC)c1	85650698	LDAZESUVPHEJHF-UHFFFAOYSA-N	241.128	3.536	30	40	BHEB	
Cc1ccccc1/N=C\c1ccc(N(C)C)cc1	104225562	CHVTVWWPOOMSEF-ATVHPVEESA-N	238.334	3.812	30	40	BHEB	
C=CCCC(=O)c1ccc(CCC)cc1	382710183	XNGWOKRCEHKQBL-UHFFFAOYSA-N	202.297	3.788	30	40	BHEB	
O=C1/C(=C2\CC=CS2)CCc2ccccc21	2554913	LGANYRYIUGTSNB-OUKQBFOZSA-N	228.316	3.720	30	40	BHEB	
C#C[C@@H]1C[C@H](c2ccccc2)N(c2ccccc2)O1	5287002	UZCYRRIWVSZKOX-IAGOWNOFSA-N	249.313	3.571	30	40	BHEB	
N#Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1	12370485	DFPKSXZRVOQLJC-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	in-vitro
Cc1cccc(C)c1/N=C\c1ccccc1O	16951223	GZIINMPSUAXFFL-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
N#Cc1ccc(/C=C\c2ccccc2)cc1	44069447	WQUHPLQCUQJSQW-SREVYHEPSA-N	205.260	3.729	30	40	BHEB	
CC(C)(C)Oc1ccc(C#CC2CC2)cc1	95631440	LVDFGHLTBKMCMT-UHFFFAOYSA-N	214.308	3.625	30	40	BHEB	
CCCCCCCNCc1cccc(OC)c1	100126114	LOJHFWCGBLWBOY-UHFFFAOYSA-N	235.371	3.755	30	40	BHEB	
N#Cc1cccn1-c1cc(Cl)ccc1Cl	223728011	LUJBJAVZIPUMOM-UHFFFAOYSA-N	237.089	3.656	30	40	BHEB	
C#CC[N+](C)(C)CCCCCCCCCC	2274039	QTHQMLMUIVEMBE-UHFFFAOYSA-N	224.412	3.837	30	40	BHEB	
CC(=O)/C=C/C1=C(C)CC[C@H](C)C1(C)C	2517054	BGKCUGPVLVNPSG-FBOQAHMBSA-N	206.329	3.904	30	40	BHEB	
C=CCNc1nc(-c2ccccc2)c(C)s1	11179054	CDOIUHLFCDNQRZ-UHFFFAOYSA-N	230.336	3.716	30	40	BHEB	
C=CCC[C@@H](N)c1ccc(C(F)(F)F)cc1	82164303	XYSWQGYOFVGCHQ-LLVKDONJSA-N	229.245	3.671	30	40	BHEB	in-vitro
C=CCc1c(C)nc2c(OC)cccc2c1Cl	50685	QRBNWZQTUZHPEF-UHFFFAOYSA-N	247.725	3.934	30	40	BHEB	
Cc1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1	397075	RQIZVXIIBUGSMU-DLBZAZTESA-N	246.313	3.910	30	40	BHEB	
C=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1	31165788	FMWJHXDPCQWVEJ-JVLSTEMRSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
CCn1c(C)cc(/C=N/c2ccc(O)cc2)c1C	409066813	CQGRMRAGLAXNSL-MHWRWJLKSA-N	242.322	3.581	30	40	BHEB	
C/C=C(C)\C(N)=N/c1ccc(Cl)c(Cl)c1	5412695	CEPZRGMGLKSKKE-CLTKARDFSA-N	243.137	3.948	30	40	BHEB	
C[C@@H]1Cc2ccccc2N1Cc1ccccc1C#N	15497097	DMGABFHXOAPKOA-CYBMUJFWSA-N	248.329	3.509	30	40	BHEB	
C=CCOc1ccc(C(F)(F)F)cc1Cl	95733744	QOMSDNKWQKJEDP-UHFFFAOYSA-N	236.620	3.924	30	40	BHEB	
N#Cc1cncc(Oc2ccc3ccccc3c2)c1	685937525	IXCLDBWHBQTPFK-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
C=C(C)C(=O)NCCCCCCCCCC	2571930	SNPAMTGUOWHTMN-UHFFFAOYSA-N	225.376	3.819	30	40	BHEB	
N#Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	3109245	TZJZUJIDRVWBJZ-VCHYOVAHSA-N	245.285	3.790	30	40	BHEB	
CN(C)/N=C/c1c2ccccc2cc2ccccc12	34528959	JICMKJQARVGQDK-LDADJPATSA-N	248.329	3.889	30	40	BHEB	
CC(C)c1ccc(C#CC2(O)CCCCC2)cc1	95633076	ONBZFONCORVUMN-UHFFFAOYSA-N	242.362	3.857	30	40	BHEB	
CC(C)Cc1ccc([C@](C)(F)C#N)cc1	98174932	SWFXISGFNZTIJA-CYBMUJFWSA-N	205.276	3.593	30	40	BHEB	
Cc1cc2c(cc1/C=N/O)[C@@H](C)CC(C)(C)N2C	113774823	ADCHTGNFEANPTA-UJFYRASASA-N	246.354	3.525	30	40	BHEB	
Cc1cc(C(=O)/C=C/c2ccccc2)c(C)o1	7910075	LIXUYDYUAKRDOB-CMDGGOBGSA-N	226.275	3.793	30	40	BHEB	
C=CCSc1cc(F)cc(Cl)c1	95733089	XRTOCGAACYZKCS-UHFFFAOYSA-N	202.681	3.757	30	40	BHEB	
CN(C)c1ccc(/C=N/c2ccccc2)cc1	18061807	MFFDJRYGVWMCQY-FOWTUZBSSA-N	224.307	3.503	30	40	BHEB	
Cc1ccc(NCc2ccccc2C#N)c(F)c1	20361400	BYIYMGLCTNYMND-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	
C=C1CCC=C(C(=O)O)CC[C@H]2[C@H]1CC2(C)C	585660623	NXPSZVSYBXSYPZ-STQMWFEESA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
C=C(C)/C(=N\c1ccccc1Cl)NC(C)C	1576219	WSBWHGXMOJIDLD-UHFFFAOYSA-N	236.746	3.944	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1ccc(F)cc1F	57435330	GOKXZCOISYHMMK-RMKNXTFCSA-N	244.240	3.861	30	40	BHEB	
C/C(=N\Nc1ccc(C)cc1)c1ccccc1O	105462794	DOWOOZMPVHEODR-FOWTUZBSSA-N	240.306	3.537	30	40	BHEB	
Cc1c(C(F)(F)F)ccc(C#N)c1Cl	1848350249	KUOVBRIBULXFEW-UHFFFAOYSA-N	219.593	3.539	30	40	BHEB	
CC1=CC(=O)C[C@H](C)[C@H]2CC(=C(C)C)C[C@@H]12	5105933	BVZZQXFBJGQDRK-TUKIKUTGSA-N	218.340	3.904	30	40	BHEB	biogenic
C=C1[C@H]2CO[C@@H](CC(C)C)[C@H]1[C@@H]1[C@@H](C2)C1(C)C	100742601	RDIORAKXEXLFKD-MRLBHPIUSA-N	234.383	3.896	30	40	BHEB	
CC(=C/c1ccccc1)/C=N/N=C\c1ccco1	104098761	ZIDYHMWVTDAEMM-WAHFDGEASA-N	238.290	3.788	30	40	BHEB	
CCCCc1ccc(C#N)n1[C@H](C)CC	226026676	BQHGPFDMPOWNIN-LLVKDONJSA-N	204.317	3.673	30	40	BHEB	
Cc1ccc(/C=N/c2ccc(F)c(F)c2)o1	3239256	YBGITAHVLRWXIE-VIZOYTHASA-N	221.206	3.617	30	40	BHEB	
C[C@@H](Sc1ncccc1C#N)c1ccccc1	30822749	BXVFSNACRIHXTE-LLVKDONJSA-N	240.331	3.807	30	40	BHEB	
CC(C)[C@@]12CC[C@@]3(C)C[C@H]1[C@@]1(C)O[C@@H]1C[C@@H]32	104197399	FDYVYRJJVYBBOA-XDSHMYFISA-N	220.356	3.626	30	40	BHEB	
C/C(=N\Nc1ccccc1C)c1ccccc1O	105454482	KHODAHUBVWIZFV-FOWTUZBSSA-N	240.306	3.537	30	40	BHEB	
C/C=C/C(=O)c1ccc(F)c(C(F)(F)F)c1	228422091	ZMHKXLXMEJPODG-NSCUHMNNSA-N	232.176	3.603	30	40	BHEB	
CCCC[C@@H](CC)C(=O)c1ccccc1C#N	575361854	NWWFBRQWDIRZOI-GFCCVEGCSA-N	229.323	3.957	30	40	BHEB	
C#CCCCCCCCCC(=O)NCCCC	4675024	VNKYVFNWZCKFNX-UHFFFAOYSA-N	237.387	3.657	30	40	BHEB	
C=CCn1c(-c2ccc(C)cc2)c[nH]c1=S	26423027	NJZZOWKNVPTPFP-UHFFFAOYSA-N	230.336	3.707	30	40	BHEB	
N#Cc1ccc(NC2CCCCCCC2)c(N)c1	35674350	BPWUNSVRBIMYPE-UHFFFAOYSA-N	243.354	3.665	30	40	BHEB	
Cc1cc(/N=C/c2ccccc2O)ccc1F	100037312	SJLQVWCRYZASLY-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
CCOc1ccc(/C=N/c2cccc(O)c2)cc1	65748	KGZXEYIVPHJIRL-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
N#Cc1ccccc1CSc1ccccc1	19847528	HLOJTAJPPSGWKZ-UHFFFAOYSA-N	225.316	3.851	30	40	BHEB	
O/C(=N/c1ccccc1S)c1ccccc1	71613993	YGJHOWOEBFBOSF-UHFFFAOYSA-N	229.304	3.612	30	40	BHEB	
CC1=CC(=O)C(O)=C/C1=C/C=C\c1ccccc1	104191415	XJPQXWBSQSQSNG-JDEMLJIASA-N	238.286	3.597	30	40	BHEB	
CCCCCCCCNC(=O)c1ccc(C)o1	97941742	GHSVLZZOKQFUHQ-UHFFFAOYSA-N	237.343	3.678	30	40	BHEB	
Cc1nc(-c2ccccc2Cl)ccc1C#N	256055202	ZRKNYAIRWRUTRA-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
COc1cccc(C=Nc2ccc(F)cc2)c1	256081046	LTYSYYBPLPAZGI-UHFFFAOYSA-N	229.254	3.585	30	40	BHEB	
C=CCNCCCOc1ccccc1C(C)(C)C	4568360	KGGBPXBGAKHUJA-UHFFFAOYSA-N	247.382	3.529	30	40	BHEB	
Cc1ccc(/C=N/c2ccccc2C#N)s1	96254682	DWURSIIDCCTTQW-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
C=CCOc1cccc(Cc2ccccc2)c1	1556266	MBHNZASXDSKLLK-UHFFFAOYSA-N	224.303	3.842	30	40	BHEB	
N#Cc1ccc(NCc2ccccc2Cl)cc1	12605939	DATQDMJWMDOLMU-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
CCc1ccccc1-n1c(C)cc(C#N)c1C	32014854	VPQCULHIXRSBJD-UHFFFAOYSA-N	224.307	3.528	30	40	BHEB	
C[C@@H](NCc1ccsc1)c1ccc(C#N)s1	97032140	WJPPCXYHXQTVTD-SECBINFHSA-N	248.376	3.532	30	40	BHEB	
Cc1ccc(C)c(C#C[Si](C)(C)C)c1	238452607	ZTFVJCAURSMIHI-UHFFFAOYSA-N	202.373	3.532	30	40	BHEB	
[N-]=[N+]=Nc1nnc(-c2cccc3ccccc23)o1	19908346	WOCIXOXGMXOWKP-UHFFFAOYSA-N	237.222	3.832	30	40	BHEB	
CCCCCCCNCc1ccccc1OC	100027210	OWVAWKCIUMTTIY-UHFFFAOYSA-N	235.371	3.755	30	40	BHEB	
CCCCCCCC(=O)Nc1cccc(OC)c1	3190761	KFKVSMCEZCSAPU-UHFFFAOYSA-N	249.354	3.994	30	40	BHEB	
CCc1ccc(C#C[C@@](C)(O)C[C@H](C)CC)cc1	95632156	ZZCREESUMSEZIR-RHSMWYFYSA-N	244.378	3.788	30	40	BHEB	
CCN1c2cc(F)c(C#N)cc2[C@H](C)CC1(C)C	260722754	SDQIUMBXMSRHRL-SNVBAGLBSA-N	246.329	3.809	30	40	BHEB	
O=C1/C(=C/c2ccncc2)CCCc2ccccc21	5011871	IUSBYQMUTLJSFR-NTCAYCPXSA-N	249.313	3.684	30	40	BHEB	
Cc1ccc(S/C(=N/O)C(C)C)cc1	17023728	QQXAJRSQGSNEJU-VAWYXSNFSA-N	209.314	3.531	30	40	BHEB	
C=C(Br)CCc1ccc(OC)cc1	85650700	QXURZTVNBYWAPQ-UHFFFAOYSA-N	241.128	3.536	30	40	BHEB	
CCCCC[C@H](O)C#Cc1cccc(Cl)c1	95631778	PHCVEQHDXOUUIU-AWEZNQCLSA-N	236.742	3.633	30	40	BHEB	
CCCN(CC#Cc1cccc(C)c1C)CCC	95632048	OIGPSNNIXPJHNO-UHFFFAOYSA-N	243.394	3.777	30	40	BHEB	
O/N=C1\[C@@H]2CC=C(c3ccccc3)[C@@H]1CCC2	102860486	DJWAKEWVSIKTCV-JQQGEINESA-N	227.307	3.720	30	40	BHEB	
O/N=C1/c2ccccc2-c2cc(Cl)ccc21	104081848	NKXFJUITTRLQMY-SQFISAMPSA-N	229.666	3.547	30	40	BHEB	
C=C(C)C(=O)c1c(Cl)cccc1Cl	169176382	AHHRVGGJSREQFL-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
CCCCCCCC(OCC)OCC	1600490	BRKIPAWFUDCCOO-UHFFFAOYSA-N	202.338	3.746	30	40	BHEB	
C=CCc1c(C)nc2ccccc2c1Cl	247852	WXDVTFFTLONCMP-UHFFFAOYSA-N	217.699	3.925	30	40	BHEB	
C=C[C@H](Oc1cccc(C=O)c1)c1ccccc1	4743605	SEWKVMPRGMEBJO-INIZCTEOSA-N	238.286	3.805	30	40	BHEB	
C=C(C)Cc1ccc(Br)c(F)c1	71790029	IZYIWNVQSRRPNV-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
COc1ccc(Cl)cc1C#CCC(C)C	95631553	ODHICDQAKQGPGV-UHFFFAOYSA-N	222.715	3.746	30	40	BHEB	
N#CCCCSCc1csc(C2CC2)n1	190991185	BWDWLZZJIFVOCZ-UHFFFAOYSA-N	238.381	3.557	30	40	BHEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1	409363997	KPFIJPURBLIYTP-ZHACJKMWSA-N	241.290	3.787	30	40	BHEB	
C=C(Br)CCCCCCC#N	15020297	KWSMBIBDQAODHU-UHFFFAOYSA-N	216.122	3.759	30	40	BHEB	
C/C(=N\O)c1ccc2c(c1)Oc1ccccc1O2	5370743	SPBVSDOSFSKJBP-OQLLNIDSSA-N	241.246	3.783	30	40	BHEB	
C=CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	22002885	ZRXZARIDOWOPFF-CYBMUJFWSA-N	247.338	3.829	30	40	BHEB	
Cc1cc(/C=N\c2ccccc2F)c(C)n1C	408785084	XXTKDWLNLLYHJB-SXGWCWSVSA-N	230.286	3.532	30	40	BHEB	
CC1(C)OB(C23CCC(CC2)CC3)OC1(C)C	953001809	HWXYCVMIRVJFBE-UHFFFAOYSA-N	236.164	3.803	30	40	BHEB	
ON=C(C1CCCCC1)C1CCCCC1	8613231	LPBIYXNPXGJEFN-UHFFFAOYSA-N	209.333	3.977	30	40	BHEB	
CC/C(=N\O)[C@H]1C[C@H](C(C)C)CC=C1C	100735745	GWZZSXIPTKSSME-WLLWQZAASA-N	209.333	3.855	30	40	BHEB	
CC(/C=N\N=C/c1ccco1)=C/c1ccccc1	104098757	ZIDYHMWVTDAEMM-MVDNDWDLSA-N	238.290	3.788	30	40	BHEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nc2ccccc2o1	664579402	ZWNUYXQUIFCUHE-TXEJJXNPSA-N	240.306	3.515	30	40	BHEB	
CCCCCCCCOC(=S)S	2035930	FYHQYEVHSYHJHO-UHFFFAOYSA-N	206.376	3.578	30	40	BHEB	in-vitro
N#Cc1ccccc1/N=C/c1ccccc1Cl	3145377	QEYXEBOVWAHPAB-LICLKQGHSA-N	240.693	3.962	30	40	BHEB	
CCCCCCCCCCSCC(=O)O	1600674	XFSOHZKOJGKIDZ-UHFFFAOYSA-N	232.389	3.945	30	40	BHEB	
Oc1ccccc1/N=C/c1ccc(Cl)cc1	18045479	APRQRRDWZCCWRO-OQLLNIDSSA-N	231.682	3.796	30	40	BHEB	
C=CCN(Cc1ccc(F)cc1)C1CCCC1	48288832	YYUOXDUTYOTKMZ-UHFFFAOYSA-N	233.330	3.756	30	40	BHEB	
CC[C@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632899	BWTPHDIDEQJMBU-LBPRGKRZSA-N	243.133	3.506	30	40	BHEB	
N#Cc1cccn1-c1cccc2ccccc12	223742838	RSFMENDCHMDLCB-UHFFFAOYSA-N	218.259	3.502	30	40	BHEB	
C=C(Br)CCc1cccc(F)c1F	1848444240	CIIXXMKFFUCTBE-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
C[C@](C#N)(Nc1ccccc1)c1ccccc1	1570099	ZIHPNAQZRXFCRT-OAHLLOKOSA-N	222.291	3.537	30	40	BHEB	
Cc1ccc(/C=N\N=C\c2ccc(C)cc2)cc1	5048765	JDSLSASVXZTPLL-MJZABRMRSA-N	236.318	3.756	30	40	BHEB	
C=CCCO[C@H](c1ccccc1)C(F)(F)F	5725750	PDAHLPZJDZYXNB-LLVKDONJSA-N	230.229	3.883	30	40	BHEB	
C=C1CC/C=C(/C(=O)O)CC[C@@H]2[C@@H]1CC2(C)C	13383766	NXPSZVSYBXSYPZ-WXYBXBMJSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
Cc1ccc(Cl)c(Oc2ncccc2C#N)c1	15480668	KCWXVCBIYCQRBF-UHFFFAOYSA-N	244.681	3.707	30	40	BHEB	
C[C@@H]1Cc2ccccc2N1Cc1cccc(C#N)c1	16382068	DBLHEGBPYDMRAP-CYBMUJFWSA-N	248.329	3.509	30	40	BHEB	
Cc1ccc(C)c([C@H](C=O)c2ccccc2)c1	91352749	JVYHSGHCUCIZAC-MRXNPFEDSA-N	224.303	3.634	30	40	BHEB	in-vitro
c1ccc2sc(NN=C3CCCC3)nc2c1	192790	IPSWZQGHBLDAKY-UHFFFAOYSA-N	231.324	3.638	30	40	BHEB	
C=C(C)CCCCOCc1ccccc1	43502363	XSCMEYYOWYTMTA-UHFFFAOYSA-N	204.313	3.950	30	40	BHEB	
Oc1ccc2ccccc2c1/C=N/c1cccnc1	226996	URFRPBXPIPHXNL-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
C=C(Cl)c1c(C)cc(C)c(CC#N)c1C	1670368	KVUSXIWQUABBGP-UHFFFAOYSA-N	219.715	3.887	30	40	BHEB	
Oc1ccc2ccccc2c1/C=N/c1ccncc1	3145546	KDENKZSIDMLZSZ-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1	4945912	HTKPNBPFWRSFGK-GZTJUZNOSA-N	249.317	3.922	30	40	BHEB	
Cc1[nH]c2ccccc2c1[C@@H]1CC/C(=N/O)C1	14000216	VKXDUDXTTOCIOD-QTFVRGKZSA-N	228.295	3.574	30	40	BHEB	
CCCC[C@@H](CC)C(=O)Nc1cccc(C#N)c1	20369357	RDIJXYJYNAHQII-CYBMUJFWSA-N	244.338	3.713	30	40	BHEB	
CCc1ccc(C#C[C@@](C)(O)C[C@@H](C)CC)cc1	95632154	ZZCREESUMSEZIR-WMLDXEAASA-N	244.378	3.788	30	40	BHEB	
CCCCCCCC(=O)N1C[C@@H](C)C[C@@H](C)C1	97941747	OLVBURAPRRNHHN-OKILXGFUSA-N	239.403	3.851	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@H](C)C2=O)cc1	409178699	LXHXZUYPZGUFKQ-IXJPEXDMSA-N	229.323	3.680	30	40	BHEB	
C=CC[C@@H](O)c1ccc(C(C)(C)C)cc1	84194174	ZOOICJKDUNFMST-CYBMUJFWSA-N	204.313	3.594	30	40	BHEB	
COc1ccc(/C=N/c2ccc(C)c(F)c2)cc1	65740	ZAXGCVMEYCFKSG-LICLKQGHSA-N	243.281	3.893	30	40	BHEB	
N#Cc1ccc(OCc2ccc(Cl)cc2)cc1	76291	YZXBHIMDKJEWFS-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
Cc1ccc(/C=N/c2cc(Cl)ccc2O)o1	3240106	QNEBFMHVIKQZMZ-VGOFMYFVSA-N	235.670	3.698	30	40	BHEB	
C=CCOc1ccc(CNc2ccccc2)cc1	6312998	TVFVRVNFSOYJHV-UHFFFAOYSA-N	239.318	3.864	30	40	BHEB	
C/C(=N/Sc1ccccc1)c1ccccc1O	17021633	FZQHKTWODYUMLV-PTNGSMBKSA-N	243.331	3.909	30	40	BHEB	
Oc1ccc(/N=C/c2ccccc2Cl)cc1	18105920	UXMPGVPZJQOWAF-OQLLNIDSSA-N	231.682	3.796	30	40	BHEB	
N#Cc1cccn1-c1ccc(Cl)cc1Cl	223727694	MYWITMUGXKRPHT-UHFFFAOYSA-N	237.089	3.656	30	40	BHEB	
C=CCCC(=O)c1c(C)cccc1Cl	308452302	GUMASDFAPMDEIY-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=C(C)COc1ccc(C(C)(C)C)cc1	1596160	NYPZWJMIOKKCKE-UHFFFAOYSA-N	204.313	3.939	30	40	BHEB	
O/N=C(\c1ccccc1)c1ccccc1Cl	16450759	VZGCWPMHKLHOAG-FYWRMAATSA-N	231.682	3.567	30	40	BHEB	
C=C(C)C(=O)c1ccc(OC(C)(C)C)cc1	71520617	YINJFBBDSRMWDZ-UHFFFAOYSA-N	218.296	3.623	30	40	BHEB	
C=C1/C=C\[C@H](C(C)C)CCC(=C)[C@@H](O)CC1	100145282	OSSWBZXPRYZGRO-PYMSSDGJSA-N	220.356	3.862	30	40	BHEB	
C=CC[C@@H](NCc1ccco1)c1ccc(C)cc1	300119	LCKYLXSRRAZZBQ-MRXNPFEDSA-N	241.334	3.995	30	40	BHEB	
O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1	4185327	XSOAGLJGAHVYSG-BQYQJAHWSA-N	231.682	3.564	30	40	BHEB	
CCc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	4932073	NCESTMIXNQOCRN-UHFFFAOYSA-N	248.285	3.785	30	40	BHEB	
C=CCc1ccc(OCCCCC)cc1	43505158	OWQIKMMRYWZJOK-UHFFFAOYSA-N	204.313	3.984	30	40	BHEB	
CC1=C/C(=N\Nc2nc3ccccc3s2)CC1	5161348	NUWXUTYKQJNGCR-GDNBJRDFSA-N	243.335	3.804	30	40	BHEB	
C=CCN(CC=C)Cc1ccc(Cl)cc1	6562604	FFGCOLWUJGLOOH-UHFFFAOYSA-N	221.731	3.514	30	40	BHEB	
CCSc1oc(-c2ccc(C)cc2)nc1C#N	27062051	GAZIEXQQPDDGBH-UHFFFAOYSA-N	244.319	3.634	30	40	BHEB	
Cc1ccc(C#Cc2ccc(F)c(F)c2)cc1	95631860	XYFCNMSWWSQJDP-UHFFFAOYSA-N	228.241	3.673	30	40	BHEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1cccc(F)c1	95632437	KCZRXUZCXHSAFA-GDBMZVCRSA-N	248.341	3.755	30	40	BHEB	
CCCN(CC#Cc1ccc(C)c(F)c1)CCC	95633722	QDEQVILENBHQQU-UHFFFAOYSA-N	247.357	3.608	30	40	BHEB	
C=C(Cl)CCCc1ccccc1OC	953043861	RRQHVLRBWUIQNR-UHFFFAOYSA-N	210.704	3.770	30	40	BHEB	
C=C1CC[N+]2(CCCCCC)CCC[C@@H]12	1752851	GYTLQKVSZMZTAW-MLCCFXAWSA-N	208.369	3.506	30	40	BHEB	
C=CCCC(=O)c1ccc(C(C)C)cc1	70593430	KVWLQPRHMMOPMP-UHFFFAOYSA-N	202.297	3.959	30	40	BHEB	
CCCCCC#Cc1ccc(OC)c(F)c1	95726896	HRKOKSDUNBEQQD-UHFFFAOYSA-N	220.287	3.766	30	40	BHEB	
N#CC(C#N)(Cc1ccccc1)Cc1ccccc1	173417	JADMXLFKLCCZRC-UHFFFAOYSA-N	246.313	3.505	30	40	BHEB	
C=CCCc1ncccc1NC(=O)OC(C)(C)C	199831131	BVMRALHVBQDCBH-UHFFFAOYSA-N	248.326	3.547	30	40	BHEB	
Cc1cc(S[C@H](C)C#N)nc2ccccc12	57745565	ITAGFEFEFYXOSU-SNVBAGLBSA-N	228.320	3.547	30	40	BHEB	
C=CCc1ccc(OCCCC)c(C)c1	95732171	DBJVTGHZXAQUFQ-UHFFFAOYSA-N	204.313	3.902	30	40	BHEB	
C=C(C)[C@@]1(C)CCC(C)=C1CC[C@H](C)O	1670271	KQNVFLROTXTZDB-GXTWGEPZSA-N	208.345	3.840	30	40	BHEB	
CCCCCCCCCn1ccc(=N)cc1	1818932	MPVBHEQNIZVJPX-UHFFFAOYSA-N	220.360	3.718	30	40	BHEB	biogenic
CCC1=C/C(=C/N(C)c2ccccc2)C(=O)S1	251245	SXHJFACKRQUEPO-KHPPLWFESA-N	245.347	3.574	30	40	BHEB	
CC[C@@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632900	BWTPHDIDEQJMBU-GFCCVEGCSA-N	243.133	3.506	30	40	BHEB	
C[S@@+](c1ccccc1)c1ccc(C=S)cc1	64220331	HLZUPTQVOQOCNI-MRXNPFEDSA-N	245.392	3.701	30	40	BHEB	
CC/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C	103212565	SXFVEWCGZCOGMN-KPGQAQCUSA-N	209.333	3.689	30	40	BHEB	
O=C1C=C(Cl)C[C@H](c2ccc(Cl)cc2)C1	159666	NENCDWYLDXFQCK-VIFPVBQESA-N	241.117	3.909	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1ccsc1	4276955	ZYHMZJWJKIZTKS-VOTSOKGWSA-N	214.289	3.644	30	40	BHEB	
CCC(=O)/C=C/C[C@H]1CC=C(C)C1(C)C	4293624	TWUIRVFTSHQTGA-WMADIVHISA-N	206.329	3.904	30	40	BHEB	
COc1ccc(F)cc1C#Cc1ccc(C)cc1	95633661	BWCYNCYLMXYZTK-UHFFFAOYSA-N	240.277	3.543	30	40	BHEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC)cc1C	225942129	BPWRPCBJLMESIG-UHFFFAOYSA-N	247.338	3.544	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@@H](C)C2=O)cc1C	409182256	JNOGMKUGXFHXFE-XTCQQWIJSA-N	243.350	3.988	30	40	BHEB	
Cc1cc(C)c(Oc2ccncc2C#N)c(C)c1	685937762	PSHJPIZMRLGLNH-UHFFFAOYSA-N	238.290	3.671	30	40	BHEB	
CO/N=C/C(C)(C)Sc1ccc(Cl)cc1	3134230	NIIZMDFZKNSBQU-MDWZMJQESA-N	243.759	3.843	30	40	BHEB	
N#Cc1c(C(F)(F)F)cc(C2CC2)[nH]c1=S	5995909	LIDGXYBPNYAKNN-UHFFFAOYSA-N	244.241	3.512	30	40	BHEB	
CC1(C)C(C)(C)C1(F)C#Cc1ccccc1	1068228	BALLLSWABDBDQN-UHFFFAOYSA-N	216.299	3.812	30	40	BHEB	
CCCC/C=C1/CC[C@@H](CN2CCCCC2)C1=O	1625819	XDSHLOYFEPHWBJ-OWTLUSIOSA-N	249.398	3.568	30	40	BHEB	
CC(C)(CCC#N)CNc1ccc(F)cc1	84325870	OYEXLASRMUIWEJ-UHFFFAOYSA-N	220.291	3.568	30	40	BHEB	
CCCCCCCNCC#Cc1ccccc1	105250654	FUDGJFUWWBHWHD-UHFFFAOYSA-N	229.367	3.598	30	40	BHEB	
CCCCCCCC(=O)NCc1ccccc1	1688731	OCSIXVSXYFNTQS-UHFFFAOYSA-N	233.355	3.663	30	40	BHEB	biogenic
CCCCB1O[C@H]2C[C@@H]3C[C@H](C3(C)C)[C@@]2(C)O1	396022981	IMUJPBOUZJFWJB-KZVDOYCCSA-N	236.164	3.515	30	40	BHEB	
CC(=O)O/N=C1\CCCC[C@@H]1C1=CCCCC1	5378681	NTFVMHUZTOBWAN-LTOKCNDWSA-N	235.327	3.596	30	40	BHEB	
CC1=CO[C@](C)(/C=N/c2ccccc2)CC1	17301459	WWFQUZLOSSFIRD-AYYGCFCKSA-N	215.296	3.862	30	40	BHEB	
C[C@@H](Sc1ccc(C#N)cn1)c1cccs1	98012590	DWQDJPSFRSNJPX-SECBINFHSA-N	246.360	3.868	30	40	BHEB	
CCCCCCCC(=O)Oc1ccc(C=O)cc1	100073193	CRNAPIOANHRWDJ-UHFFFAOYSA-N	248.322	3.765	30	40	BHEB	
CCCCCCCCSCCOC(C)=O	100923555	KITNWWKHOGBPQM-UHFFFAOYSA-N	232.389	3.643	30	40	BHEB	
Cc1cccc(/N=C\c2ccc(N(C)C)cc2)c1	104225566	OGQXRISMZHIJLV-ATVHPVEESA-N	238.334	3.812	30	40	BHEB	
C=CCCC(=O)c1ccc(N(CC)CC)cc1	575358459	XUDZEWNRWVXQNH-UHFFFAOYSA-N	231.339	3.682	30	40	BHEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(Cl)cc1	209943479	NOENWNLJCSHFCZ-CMDGGOBGSA-N	237.730	3.881	30	40	BHEB	
C=C(C)Cc1ccc(Br)cc1	2567452	CBRHBWNMEJRMAY-UHFFFAOYSA-N	211.102	3.568	30	40	BHEB	
C[C@H]1Cc2ccccc2N1Cc1ccc(C#N)cc1	8119037	CPLZJUNAKJNOOL-ZDUSSCGKSA-N	248.329	3.509	30	40	BHEB	
O/N=C(/C=C\c1ccccc1)c1ccccc1	13403872	IXQYPXRYRSEMAA-ATNUXVQMSA-N	223.275	3.578	30	40	BHEB	
O=[P+](Oc1ccccc1)Oc1ccccc1	38322175	CDXVUROVRIFQMV-UHFFFAOYSA-N	233.183	3.802	30	40	BHEB	
Cc1nc(-c2cccc(Cl)c2)ccc1C#N	256050362	DTBVOCGTVFVHTO-UHFFFAOYSA-N	228.682	3.582	30	40	BHEB	
CCCCCCCCCC[N+](C)(C)CCCO	1566369	LRQVUDRVYQMITN-UHFFFAOYSA-N	244.443	3.586	30	40	BHEB	
Cc1cccc(C)c1/[N+]([O-])=C/c1ccccc1	34588460	HYONAKMJEWXTSB-WJDWOHSUSA-N	225.291	3.564	30	40	BHEB	
Cc1nc(SC2CCCCC2)ccc1C#N	72224872	ZQUGGMWMJZNLFO-UHFFFAOYSA-N	232.352	3.687	30	40	BHEB	
CCCCCCCCCCCCC(CO)CO	100479372	YBTDSZAHFSIJBW-UHFFFAOYSA-N	244.419	3.898	30	40	BHEB	
Cc1cc2ccc(C)c(C)c2nc1SCC#N	4093516	SZXGGGPJEYVZEJ-UHFFFAOYSA-N	242.347	3.776	30	40	BHEB	
Cc1ccccc1/N=C/c1ccccc1[N+](=O)[O-]	18143643	MYYHTZHAWHKOHN-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
C=C(CC)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	72208064	ZFBBPZKYLVKJLF-LBPRGKRZSA-N	239.359	3.600	30	40	BHEB	
Cc1cc(/C=N/c2ccccc2)cc(C)c1O	108362864	CSAGNQRFIWHHCH-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
CCCCCCCCNC(=O)C1CCCC1	2057710	CQRUVDBLSRFEBW-UHFFFAOYSA-N	225.376	3.653	30	40	BHEB	
O=C[C@H]1CCC[C@H](c2ccccc2)CC1	521401628	XXWXMGTZEJWPGT-JSGCOSHPSA-N	202.297	3.549	30	40	BHEB	
C=C(C)[C@]1(C)CCC(C)=C1CC[C@@H](C)O	1670268	KQNVFLROTXTZDB-OCCSQVGLSA-N	208.345	3.840	30	40	BHEB	
CC1=CC(=O)c2ccc3c4c(ccc1c24)CC3	3013072	JKNDCGBDKXSEEF-UHFFFAOYSA-N	220.271	3.538	30	40	BHEB	
CCCCCCc1ccc(O)c(/C(C)=N/O)c1	5418494	QMAIVOJOLNKKFS-RVDMUPIBSA-N	235.327	3.713	30	40	BHEB	
C=CCNCc1cccc(Oc2ccccc2)c1	19875727	MRKKRMCHRVRVJF-UHFFFAOYSA-N	239.318	3.755	30	40	BHEB	
C/C=C/C(=O)c1ccc(F)c2ccccc12	309353909	GOKIAKXOXPLGMU-GORDUTHDSA-N	214.239	3.738	30	40	BHEB	
CCCCCCCC(=O)N1[C@H](C)CC[C@H]1C	1733460	XHSJPEKWQTZASX-CHWSQXEVSA-N	225.376	3.746	30	40	BHEB	
C#Cc1cccc(OCc2c(F)cccc2F)c1	199744171	QCFHQNGDCPXAHW-UHFFFAOYSA-N	244.240	3.525	30	40	BHEB	
O=C1/C(=C\c2ccco2)CC/C1=C/c1ccco1	144195	UIVKNNAQRINTRE-HWAYABPNSA-N	240.258	3.703	30	40	BHEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccccc1	5161943	YCABYWWFQMZRGG-LICLKQGHSA-N	246.260	3.801	30	40	BHEB	
O/N=C1\CCCC[C@H]1c1nccc2ccccc12	5269547	LQMAWQQDZHYWJB-UDIPDBSGSA-N	240.306	3.723	30	40	BHEB	
C#Cc1cccc(NC(=O)c2ccc(C)c(C)c2)c1	12752580	OZINHDJWAZGOGF-UHFFFAOYSA-N	249.313	3.537	30	40	BHEB	
C[C@@H](S)c1ccc(Br)s1	38002175	PXPHHALXBOYPAM-SCSAIBSYSA-N	223.160	3.501	30	40	BHEB	
C=CCc1ccc(C)c(OCCCC)c1	95732215	RVAQVYQHFLTPFP-UHFFFAOYSA-N	204.313	3.902	30	40	BHEB	
CCC/C(Cl)=N\OC(=O)Nc1ccccc1	97956085	XIVUXWNBEUZUCX-GXDHUFHOSA-N	240.690	3.588	30	40	BHEB	
N#Cc1cc(Cc2cc(F)cc(F)c2)ccc1F	140715280	RWGYBBYLYLUHJF-UHFFFAOYSA-N	247.219	3.566	30	40	BHEB	
Cc1cc(C)c2cc(CC#N)c(Cl)nc2c1	11985268	VPDNICHZEYNINJ-UHFFFAOYSA-N	230.698	3.571	30	40	BHEB	
N#C[C@H](Cc1ccccc1)c1ccccc1F	41195193	TYRGUPVRDHNANS-ZDUSSCGKSA-N	225.266	3.676	30	40	BHEB	
N#Cc1ccccc1CSc1ccc(F)cc1	4723787	IDLYBMVTJBGIJR-UHFFFAOYSA-N	243.306	3.990	30	40	BHEB	
Cc1cc(C(=O)/C=C/c2cccnc2)c(C)s1	8193837	GNXJXCNUFWZBHG-AATRIKPKSA-N	243.331	3.656	30	40	BHEB	
C=CCCc1cccc(NC(=O)OC(C)(C)C)n1	148515547	SUKAZEBTNCJCJW-UHFFFAOYSA-N	248.326	3.547	30	40	BHEB	
Oc1ccccc1/C=N/c1ccc2ncccc2c1	261982	SVTZUXNEUAIBSQ-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
N#Cc1ccc2c(C(F)(F)F)csc2c1	1083812535	PGWSMITWMCQSCO-UHFFFAOYSA-N	227.210	3.792	30	40	BHEB	
C=C(C)[C@H]1CC[C@@H](C)N[C@H]1c1ccccc1	4028824	CKCFIDBXBOJKMO-YUELXQCFSA-N	215.340	3.692	30	40	BHEB	
c1ccc(-c2cc([C@H]3CO3)c3ccccc3n2)cc1	5488174	QYPDECDZRHCTEF-QGZVFWFLSA-N	247.297	3.973	30	40	BHEB	
N#Cc1cc(Cl)c(Cl)cc1Cl	96125837	VMUDTFWVYQOOFU-UHFFFAOYSA-N	206.459	3.518	30	40	BHEB	
CC[C@@H](C)n1c(C#N)ccc1CCC(C)C	226024837	VGJPTCZPQDESBV-GFCCVEGCSA-N	218.344	3.919	30	40	BHEB	
CC(C)=CC(=O)/C=C/c1ccc(Cl)cc1	1685395	YWXRNBXWYWIGJQ-VMPITWQZSA-N	220.699	3.889	30	40	BHEB	
COc1cccc(/C=C2/CCCCCC2=O)c1	16958943	QWFOPTCAMZYFJR-RAXLEYEMSA-N	230.307	3.612	30	40	BHEB	
C=C(Br)Cc1ccc(C)cc1C	71795057	ZGDCVWKXXRTXNS-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
C[C@H](Sc1ccc(C#N)cn1)c1cccs1	98012589	DWQDJPSFRSNJPX-VIFPVBQESA-N	246.360	3.868	30	40	BHEB	
CC(C)=CC(=O)c1ccc(OC(F)(F)F)cc1	167825576	RMFCZUJBRFPNOH-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
C=C(C)CCc1cc(F)c(F)c(F)c1	952961515	XEXSHTGFELIGRJ-UHFFFAOYSA-N	200.203	3.613	30	40	BHEB	
N#Cc1cc(Cl)nc(Sc2ccccc2)c1	166639	UCPIRZJDXHPFEX-UHFFFAOYSA-N	246.722	3.758	30	40	BHEB	
C=C(Cl)C(F)(F)C(F)(F)C(F)(F)F	2530818	FISQXYDFCVEFII-UHFFFAOYSA-N	230.510	3.572	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2cccs2)o1	44874117	QPXDKTVOMRXGRK-AATRIKPKSA-N	218.277	3.546	30	40	BHEB	
C=C1C(=O)O[C@]2(CCCCC)CCCC[C@@H]12	1561018	JRURBSHNXMPWRN-GXTWGEPZSA-N	222.328	3.609	30	40	BHEB	
Sc1ccccc1/N=C\c1cccs1	17063304	JPQPPZDBOLIINU-WQLSENKSSA-N	219.334	3.787	30	40	BHEB	
F/C(=C(\Cl)C(F)(F)F)C(F)(F)F	71617678	WZCQDYGWGDYQNC-UPHRSURJSA-N	216.483	3.531	30	40	BHEB	
CC(C)=CC(=O)c1ccccc1C(F)(F)F	169159480	ZGXQUWVOFAXUQK-UHFFFAOYSA-N	228.213	3.854	30	40	BHEB	
O/N=C1\CCCCCC[C@@H]1Nc1ccccc1	5338438	AINMSTUTDYIRIB-YZGLPLCXSA-N	232.327	3.652	30	40	BHEB	
CCCCCNc1ccc(C#N)c(Cl)c1	36963944	MSDRXCHYPFRMEB-UHFFFAOYSA-N	222.719	3.814	30	40	BHEB	
CCCCCCCCCOC(=S)S	79789544	TVJLLHBUWBDVHC-UHFFFAOYSA-N	220.403	3.968	30	40	BHEB	
Cc1cc(C)c(C#N)c(OCC2CC(C)C2)c1	96526172	QNYACMNSPKWPLT-UHFFFAOYSA-N	229.323	3.600	30	40	BHEB	
C[C@]1(Sc2ccccc2)CC=CC/C1=N/O	100945434	NVYUZIAEIDYGCQ-BSHRGCEOSA-N	233.336	3.718	30	40	BHEB	
C=C(C)c1cccc2cccc(C(=O)O)c12	345553	QOACMPIOQHEHBS-UHFFFAOYSA-N	212.248	3.571	30	40	BHEB	
COC(=O)CCCCCCCCCCS	4352969	ONZUTDDACQHPTP-UHFFFAOYSA-N	232.389	3.600	30	40	BHEB	
Cc1nc(N/N=C\[C@H]2CC=CCC2)sc1C	4482807	XCVJJCIEUXTNTC-LFTLCWSBSA-N	235.356	3.514	30	40	BHEB	
O=C(/C=C/c1ccco1)c1cc(Cl)ccc1O	4804526	WUUQATKGYNLGLM-GQCTYLIASA-N	248.665	3.535	30	40	BHEB	
Cc1ncc(SCc2ccccc2)cc1C#N	97139039	YCVFFCHBQYSAAP-UHFFFAOYSA-N	240.331	3.554	30	40	BHEB	
N#Cc1ccccc1OCc1ccccc1Cl	6222403	FDEJRVBZZPGZHH-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
CC1=CO[C@@](C)(/C=N/c2ccccc2)CC1	17301457	WWFQUZLOSSFIRD-XDPMZMSMSA-N	215.296	3.862	30	40	BHEB	
CC(C)(C)c1ccc(SCC#N)cc1	36922706	OFZYSUTZMCCOQL-UHFFFAOYSA-N	205.326	3.600	30	40	BHEB	
CCCCCCCCCCCN1CCOCC1	59200547	LIQBMPCOZRQPQX-UHFFFAOYSA-N	241.419	3.849	30	40	BHEB	
Oc1ccccc1/C=N/c1ccc2c(c1)CCC2	100037378	CUBNDWWMCBJZBL-GZTJUZNOSA-N	237.302	3.632	30	40	BHEB	
C=C(C)Cc1ccc(OC(F)(F)F)cc1F	1848444241	DINMZZFEEUUXLS-UHFFFAOYSA-N	234.192	3.843	30	40	BHEB	
C=CCn1c(C)cs/c1=N\c1ccccc1C	12590083	VWLIDNMDXQBADT-PFONDFGASA-N	244.363	3.585	30	40	BHEB	
CCCCCCCOc1cccc(C(=O)O)c1	14980578	FOFZVIUYGPBWLV-UHFFFAOYSA-N	236.311	3.734	30	40	BHEB	in-vivo
CCCCCCC#Cc1ccc([N+](=O)[O-])cc1	100217664	CGOAGKYOZBGGJG-UHFFFAOYSA-N	231.295	3.917	30	40	BHEB	
C#Cc1cccc(OCc2cc(F)ccc2F)c1	199744193	BNQQWFMTXXMIRO-UHFFFAOYSA-N	244.240	3.525	30	40	BHEB	
C=C(Br)CCc1cccc(C)c1	2567510	MNFWNFLZKSTVDA-UHFFFAOYSA-N	225.129	3.836	30	40	BHEB	
N#Cc1cnc2c(Cl)cc(F)cc2c1Cl	19422416	FFIUAFLBTRKHFU-UHFFFAOYSA-N	241.052	3.552	30	40	BHEB	
C=C(C)C(=O)c1ccc(CC(C)C)cc1	71508468	HCLOUDQFXWTIPK-UHFFFAOYSA-N	202.297	3.644	30	40	BHEB	
O/N=C1/CCCC[C@H]1c1nccc2ccccc12	102610647	LQMAWQQDZHYWJB-CLBVAXQTSA-N	240.306	3.723	30	40	BHEB	
O/N=C1/[C@H]2CCC[C@@H]1CC=C2c1ccccc1	102860490	DJWAKEWVSIKTCV-UIUQPETLSA-N	227.307	3.720	30	40	BHEB	
C/C(=N/c1ccccc1)c1cccs1	104138561	PTTOCOGNGIXZRZ-RAXLEYEMSA-N	201.294	3.889	30	40	BHEB	
Cc1ccccc1N/C=C1/CCC[C@@H](C)C1=O	409176554	RBSXQFKQIXBHBP-YGYTWAPGSA-N	229.323	3.680	30	40	BHEB	
Cc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1	5420388	CKBFTNIWYVHAJM-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
Clc1cccc(/C=N/Nc2ccccc2)c1	43776124	QHHCTGXFEUEGSW-XNTDXEJSSA-N	230.698	3.786	30	40	BHEB	
C=C1CCC[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	104877012	BOPIMTNSYWYZOC-GUTXKFCHSA-N	222.372	3.920	30	40	BHEB	
COc1cccc(/C=C\C(=O)c2ccccc2)c1	4696668	IWFHVAAFIDSBRL-KHPPLWFESA-N	238.286	3.591	30	40	BHEB	
O=C(/C=C\c1cccc(F)c1)c1ccccc1	8653264	HMPMIRDTAXRDAQ-KTKRTIGZSA-N	226.250	3.722	30	40	BHEB	
Cc1ccc(N/C=C2\CCCCCC2=O)c(O)c1	6793172	FLDFMIAZDJJPFS-ZRDIBKRKSA-N	245.322	3.530	30	40	BHEB	
CCCC[C@H](O)C#Cc1ccc(Cl)c(C)c1	95631710	WJKCRKZIMOJRQL-ZDUSSCGKSA-N	236.742	3.551	30	40	BHEB	
Clc1ccc(/C=N/c2nccs2)cc1	100851253	GESPBYOSRFLVNL-NTUHNPAUSA-N	222.700	3.547	30	40	BHEB	
Cc1cc(C)c(C#N)c(S[C@@H]2C=CCCC2)n1	3073466	MHYMSNONWFUVPY-GFCCVEGCSA-N	244.363	3.771	30	40	BHEB	
C=C(C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	15207465	YFZICPBAKZACEG-DOMZBBRYSA-N	216.324	3.824	30	40	BHEB	endogenous,in-man
C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21	223775526	DMHZVHYQXHUKAQ-SECBINFHSA-N	248.757	3.934	30	40	BHEB	
C=CCSc1cccc2cccnc12	3164832	SYXXWLCEZFUWMH-UHFFFAOYSA-N	201.294	3.513	30	40	BHEB	
CCCCCC#C[C@@H]1OC12CCCCC2	1567008	BEOAOPNHJBZPBB-ZDUSSCGKSA-N	206.329	3.672	30	40	BHEB	
FC(F)(F)OCCCC(F)(F)C(F)(F)F	103537746	ZQAFEQYJNYQKQK-UHFFFAOYSA-N	246.097	3.501	30	40	BHEB	
O/N=C1\C=C/C(=C\c2ccccc2)c2ccccc21	104223753	KNWPOIRDTSLMJS-OIEXXJIVSA-N	247.297	3.975	30	40	BHEB	
CCCC[C@H](CC)C(=O)c1ccc(C#N)cc1	575361845	NAHLAOOEDFYMHP-ZDUSSCGKSA-N	229.323	3.957	30	40	BHEB	
CC(C)C(=O)/C=C/c1ccc(Cl)cc1	1737604	JDMLNXSURTZNJA-VMPITWQZSA-N	208.688	3.578	30	40	BHEB	
C/C(=N\OCc1ccccc1F)c1ccccc1	6850956	NIOQIXDBQASAMG-SFQUDFHCSA-N	243.281	3.767	30	40	BHEB	
CCCCCC#Cc1ccc(F)c(F)c1	95726877	WJOWFMUZRIFPQT-UHFFFAOYSA-N	208.251	3.897	30	40	BHEB	
Cc1ccc(F)c(OCCCCCC#N)c1	95734145	KYDBPYAQNYMDRD-UHFFFAOYSA-N	221.275	3.597	30	40	BHEB	
Cc1cc2ncn(/N=C/c3ccccc3)c2cc1C	348759	ILVUQVADSLRIET-VCHYOVAHSA-N	249.317	3.535	30	40	BHEB	
N#CCCCCCC(=O)c1ccccc1Cl	2392819	NNZRTMBDBCFQSP-UHFFFAOYSA-N	235.714	3.997	30	40	BHEB	
Oc1ccccc1/C=N/c1cnc2ccccc2c1	17425515	ORSPJBCSWFMOPT-LICLKQGHSA-N	248.285	3.691	30	40	BHEB	
C=C1[C@@H]2[C@@H]3[C@H](C[C@H]1CO[C@@H]2CC(C)C)C3(C)C	217367626	RDIORAKXEXLFKD-RMEBNNNOSA-N	234.383	3.896	30	40	BHEB	
N#Cc1c(F)cccc1C(=O)CCC1CCCC1	575361891	QLAPCYOLMIJSDD-UHFFFAOYSA-N	245.297	3.850	30	40	BHEB	
CC(C)c1cccc2cc(C#N)c(Cl)nc12	11985213	CBSDQGGSSYCTEJ-UHFFFAOYSA-N	230.698	3.883	30	40	BHEB	
CC(C)N/C(=N/c1ccccc1)c1ccccc1	17122832	LDYZZPPUPWZFOE-UHFFFAOYSA-N	238.334	3.763	30	40	BHEB	
C=CCc1cccc(OCCC(C)C)c1	95730575	UQIQZDZIIKNLKC-UHFFFAOYSA-N	204.313	3.840	30	40	BHEB	
C=CCCc1ccc(F)cc1Br	148277052	UTGHDLKGZPYFIW-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
O/N=C\C1=C(Cl)c2cccc3cccc1c23	1889128257	HGJZKCYYCRIEIP-CHHVJCJISA-N	229.666	3.720	30	40	BHEB	
Cc1ccccc1C(=O)/C=C/c1ccc(C#N)cc1	8322512	IIIWSWXNUTZKBC-ZHACJKMWSA-N	247.297	3.763	30	40	BHEB	
CCCCOc1ccc2ccccc2c1/C=N/O	11890786	IWAZAKKCDPXWPL-LFIBNONCSA-N	243.306	3.827	30	40	BHEB	
C=C(C)Cc1ccc(C(F)(F)F)cc1	71795141	XLNUVGVLJASRLO-UHFFFAOYSA-N	200.203	3.824	30	40	BHEB	
CCOc1ccc(/N=C\c2ccccc2)c(O)c1	100344943	HSFQWXMPAASDSC-WJDWOHSUSA-N	241.290	3.542	30	40	BHEB	
C/C(O)=C\C(C)=N\c1ccccc1S	100546129	PNKRZLKWLWZIDN-BRVZEXMBSA-N	207.298	3.530	30	40	BHEB	
C(=N/c1ccccc1)\c1c[nH]c2ccccc12	243289	UWQHHVYCAQFAII-MHWRWJLKSA-N	220.275	3.919	30	40	BHEB	
CCCC/N=C(\CC)c1ccc(C)cc1O	5397616	RXJZXPSFVKFYJR-FYWRMAATSA-N	219.328	3.700	30	40	BHEB	
C=CCCC(=O)c1ccc(F)cc1Cl	70593565	XLVAZXSIFMGFSS-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1ccc(CC)cc1	95632169	BJPWZMFQEPYDIR-MRXNPFEDSA-N	230.351	3.542	30	40	BHEB	
C=CCc1ccc(F)c(OCCC(C)C)c1	95732181	IZFVDBFUIFCUNJ-UHFFFAOYSA-N	222.303	3.979	30	40	BHEB	
CC(C)C(C)(C)[C@H]1CC/C(=N/O)[C@H](C)C1	101313439	VJZSRSSLXIIKRT-BBMDBWOGSA-N	211.349	3.935	30	40	BHEB	
CC1=C(CCC#N)C(=O)[C@@H](CCC#N)C(C)(C)C1	1737245	HBQWSHBLCCIKGX-CYBMUJFWSA-N	244.338	3.526	30	40	BHEB	
Cc1occc1-c1nc2ccccc2c(C)c1C#N	15453919	MCTYUWWATFZCGX-UHFFFAOYSA-N	248.285	3.983	30	40	BHEB	
SC(Cc1ccccc1)Cc1ccccc1	20476552	AYNMJAYMSHAKMM-UHFFFAOYSA-N	228.360	3.770	30	40	BHEB	
N#Cc1cc(N)ccc1Nc1cccc(Cl)c1	41020585	BEKIHAVQAXLRMU-UHFFFAOYSA-N	243.697	3.537	30	40	BHEB	
Cc1cc(Cl)ccc1/N=C/c1ccco1	103752152	SHUKZXLFSAQWIM-RIYZIHGNSA-N	219.671	3.992	30	40	BHEB	
CC1(C)CCCC2=C1C[C@@](C)(C=O)CC2	4429384	PCSOKTFMEGMRBK-AWEZNQCLSA-N	206.329	3.882	30	40	BHEB	
C/C(=N\Nc1ccc(Cl)cc1)c1ccncc1	4922493	IPSWVQZNJAEOMA-MHWRWJLKSA-N	245.713	3.571	30	40	BHEB	
C=C(Cl)CCc1ccc(F)c(F)c1	71795283	TXTLPPYUYQZEJP-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
O=C(/C=C\c1ccsc1)c1cccs1	5263604	BLXLKHPDMGGTDQ-ARJAWSKDSA-N	220.318	3.706	30	40	BHEB	
C=C1CCCC(C)(C)[C@]12CC=C(C(=O)O)CC2	13385395	TYVCBWCQQAMFRG-HNNXBMFYSA-N	234.339	3.934	30	40	BHEB	biogenic,in-vitro
O=C1CCCC/C1=C/c1ccc(Cl)cc1	31719254	VTVVPTRDNLXHFT-LUAWRHEFSA-N	220.699	3.867	30	40	BHEB	
c1ccc([C@H]2OC23CCCCCC3)cc1	34781535	UXXMSOPDLWIOKI-CYBMUJFWSA-N	202.297	3.851	30	40	BHEB	
Cc1cc(/C=N\O)c(C)n1-c1ccccc1Cl	409066769	WTTFCCJEKCEDCN-NVNXTCNLSA-N	248.713	3.556	30	40	BHEB	
Cc1ccc(/C=C\C(=O)/C=C\c2ccc(C)o2)o1	31769626	PISDKWAWFIZQNA-OZDSWYPASA-N	242.274	3.785	30	40	BHEB	
CN(C)/C=N\c1c2ccccc2nc2ccccc12	101180498	YXOSAKBHMGRAAV-BOPFTXTBSA-N	249.317	3.609	30	40	BHEB	
C=C(C)C(=O)c1cccc(Cl)c1Cl	169172482	XRIRQOFHBKPVJQ-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
N#CC1(c2ccc(F)cc2Cl)CCCC1	155779	BGCPHKLPEOZLGI-UHFFFAOYSA-N	223.678	3.814	30	40	BHEB	in-vitro
CC(=O)CC[C@@H]1[C@H]([C@@H](C)CCC=O)CC1(C)C	4705627	GWTFZOBVKDSJSG-FPMFFAJLSA-N	238.371	3.633	30	40	BHEB	
Cc1cc(C)c(C#Cc2cccc(N)c2)cc1C	86492592	ZRLKPHHKVOHALM-UHFFFAOYSA-N	235.330	3.594	30	40	BHEB	
Fc1cc(OC(F)(F)F)cc(C(F)(F)F)c1	95215696	RJRRIPMESUHWEC-UHFFFAOYSA-N	248.097	3.743	30	40	BHEB	
C#CCCCCCCCCCCCCO	95884217	JIWKICJAFBYQIA-UHFFFAOYSA-N	210.361	3.903	30	40	BHEB	
CCCCCCCC(=O)N1[C@@H](C)CC[C@H]1C	1733458	XHSJPEKWQTZASX-BETUJISGSA-N	225.376	3.746	30	40	BHEB	
N#CCCCCCCC(=O)c1ccccc1	2392772	NLBDLAIZVVDXAK-UHFFFAOYSA-N	215.296	3.733	30	40	BHEB	
C=C(Cl)CSc1nc2ccc(C)cc2[nH]1	6908863	GBNASXZPVCVWMS-UHFFFAOYSA-N	238.743	3.716	30	40	BHEB	
C/C(=N/O)c1ccc2c3ccccc3n(C)c2c1	100462021	YXAMHJJLAKTZDQ-YBEGLDIGSA-N	238.290	3.530	30	40	BHEB	
C=C1CC[C@]2(C)[C@@H](O)[C@@H]1[C@]1(C)CCC[C@]21C	104290997	JKHYQMRSAYOHOA-FQKPHLNHSA-N	220.356	3.530	30	40	BHEB	
C=CCCC(=O)c1cccc(OC(C)C)c1	168419235	PVFYEXUNKHCBCM-UHFFFAOYSA-N	218.296	3.623	30	40	BHEB	
CCCCCCCCC(=O)NCc1ccco1	1623567	GEOLNLWCLNDIFB-UHFFFAOYSA-N	237.343	3.646	30	40	BHEB	
CC1(C)CCC(=O)C=C1c1c[nH]c2ccccc12	1705337	NIJFAZLLLGXKSN-UHFFFAOYSA-N	239.318	3.940	30	40	BHEB	
CC(=O)/C=C/c1ccc(-c2ccccc2)cc1	16991752	WOYQFGGEPKZWQM-BQYQJAHWSA-N	222.287	3.956	30	40	BHEB	
N#Cc1ccc(Oc2ncc(Cl)cc2F)cc1	94053486	KORKSJIDLJHCSB-UHFFFAOYSA-N	248.644	3.538	30	40	BHEB	
[O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1	104104327	SQFOKZCBFNORNB-UHFFFAOYSA-N	231.682	3.601	30	40	BHEB	
CC1=CC(C)(C)N(C(C)C)c2ccc(C#N)cc21	223791508	FOKQQTGCQIYMGA-UHFFFAOYSA-N	240.350	3.969	30	40	BHEB	
N#C[C@H](c1ccccc1)c1ccc2ccccc2n1	12939698	AEJKAECPKBNPSG-OAHLLOKOSA-N	244.297	3.890	30	40	BHEB	
Cc1ccsc1/C=N/c1ccc(F)cc1	84460169	ULCVTIPZJYLPPC-RIYZIHGNSA-N	219.284	3.946	30	40	BHEB	
Cc1ccc(/N=C/c2cccs2)cc1C#N	100102757	LTJRFGOPDBBDRC-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
CC(C)Cn1c(CCCC#N)nc2ccccc21	225297496	CZFGSQYTJNVSCE-UHFFFAOYSA-N	241.338	3.539	30	40	BHEB	
C[C@@H]1CN/C(=N\c2cccc3ccccc23)S1	478369	QXBHTSCSNCJFDH-SNVBAGLBSA-N	242.347	3.552	30	40	BHEB	
CC(C)[C@@H]1C[C@](CC#N)(c2ccccc2)CCO1	548963	JKIHFQQSJHYZMT-JKSUJKDBSA-N	243.350	3.673	30	40	BHEB	
Cc1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1	5012663	FZFDFSXXHRJJKS-YBEGLDIGSA-N	245.709	3.909	30	40	BHEB	
C[C@@H](C#N)C(c1ccccc1)c1ccccc1	5641089	NLLSEVOPCBGTKR-ZDUSSCGKSA-N	221.303	3.978	30	40	BHEB	
C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@@H](O)CC1	15255739	OSSWBZXPRYZGRO-QKNOVVFDSA-N	220.356	3.862	30	40	BHEB	
N#CCc1nc(-c2cccc(Cl)c2)cs1	19504753	HNDZLHDBJXLWEL-UHFFFAOYSA-N	234.711	3.530	30	40	BHEB	
C[C@@H](S)c1cc(Cl)ccc1Cl	20476668	QRKPFGITDYGDBU-RXMQYKEDSA-N	207.125	3.984	30	40	BHEB	
CC1(C)CCC[C@@H]1N(CC#N)Cc1ccccc1	75105240	FHZFDRICOOJSLL-HNNXBMFYSA-N	242.366	3.591	30	40	BHEB	
CC(=O)/C=C/C=C1/[C@H]2CC[C@@H](C2)C1(C)C	100072972	WDMFHQNUSVLQMS-CTPCDRIZSA-N	204.313	3.514	30	40	BHEB	in-man
O=C1CCCC/C1=C/Nc1cccc(Cl)c1	100404368	JECSIBAGMRTLMD-KTKRTIGZSA-N	235.714	3.779	30	40	BHEB	
Cc1cccc(/C=C2\CCCCCC2=O)c1	1651683	JXWRJAWHJOKUKY-SDNWHVSQSA-N	214.308	3.912	30	40	BHEB	
Cc1ccccc1/C=C1\Cc2ccccc2C1=O	3506165	HSYNVFYZSRFHGY-XNTDXEJSSA-N	234.298	3.817	30	40	BHEB	
C=CCCC(=O)c1cc(C)ccc1Cl	308533752	RHJIWJDFOMQOCL-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(C)=C2C1	1708730	APWLDLGOYJHNIK-SNPRPXQTSA-N	220.356	3.840	30	40	BHEB	endogenous,in-man
N#CCCCCCC[C@@H]1CCCC(=O)C1	43210759	OJNNVKYEGQPMFK-GFCCVEGCSA-N	207.317	3.610	30	40	BHEB	
CC[C@@H](C)c1ccc(-c2cc(CC#N)n[nH]2)cc1	72220384	XUVXJTFVLAPQFH-LLVKDONJSA-N	239.322	3.656	30	40	BHEB	
C=CC[C@@](C)(NCc1ccccc1)c1ccco1	355847	DIZRSPDTAORNSB-MRXNPFEDSA-N	241.334	3.861	30	40	BHEB	
C=C(C)C[C@H]1C=CC[C@H](CC(=C)C)[N+]1(C)C	4195864	HEUZJFVZDYSCHY-HUUCEWRRSA-N	220.380	3.692	30	40	BHEB	
N#CCCCCOc1ccc(F)c(Cl)c1	70168551	JJCDTYBQLUWXTQ-UHFFFAOYSA-N	227.666	3.552	30	40	BHEB	
C=CCCC(=O)c1ccc(SC)cc1	168417022	PGFZPMGBIVSRLN-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)c(Cl)c1	223702735	NJQYYHORLHAYLA-UHFFFAOYSA-N	244.725	3.928	30	40	BHEB	
CCOc1ccccc1/C=N/c1cccc(O)c1	566872	SATRVNOEIDPIFG-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
Cc1cc(C(=O)/C=C/c2cccc(F)c2)c(C)o1	7910192	VJQJWNSYQVBTRY-VOTSOKGWSA-N	244.265	3.932	30	40	BHEB	
Cc1cc2c(cc1C=NO)[C@H](C)CC(C)(C)N2C	250906929	ADCHTGNFEANPTA-LLVKDONJSA-N	246.354	3.525	30	40	BHEB	
Cc1ccc(/C=C2\CCCCCC2=O)cc1	1651682	FNGWXRFKXATYSZ-SDNWHVSQSA-N	214.308	3.912	30	40	BHEB	
CCCCCCC[C@]1(C)OCC[C@@H](C)O1	1678008	IZDNIVMSNOUNDM-CHWSQXEVSA-N	214.349	3.889	30	40	BHEB	
C/C(=N\c1ccc(N(C)C)cc1)c1ccccc1	16952062	JQTKLRWZPMSEKW-GHRIWEEISA-N	238.334	3.893	30	40	BHEB	
CCCC[C@](C)(C#N)Nc1ccccc1	54965080	RZQIUPCSECDJPC-CYBMUJFWSA-N	202.301	3.571	30	40	BHEB	
C=CCc1cc(F)cc(F)c1OCCCC	95732158	VCDSMKCCXUIQOE-UHFFFAOYSA-N	226.266	3.872	30	40	BHEB	
CCCCCc1ccc(/C(C)=N/O)cc1	13563803	WMBIDOSUXWMCSJ-SDNWHVSQSA-N	205.301	3.618	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(C)ccc1C	95633549	GDGNFSHZMRYVNG-GUYCJALGSA-N	244.378	3.842	30	40	BHEB	
Cc1cc(O)ccc1N/C=C1\CCCCCC1=O	108043734	LJIGEYNSFVBUBA-ZRDIBKRKSA-N	245.322	3.530	30	40	BHEB	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C	22002943	ARXLIYMDVXEQHJ-SNVBAGLBSA-N	227.348	3.502	30	40	BHEB	
N#Cc1ccc(C(F)(F)F)nc1-c1ccccc1	47207469	NCBJGTZOLLOWNU-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
C/C=C/C(=O)c1ccc(CCCC)cc1	95916146	PMAYPMWSBPGVST-GQCTYLIASA-N	202.297	3.788	30	40	BHEB	
N#C[C@@H](Nc1ccccc1)[C@@H]1C[C@@H]1c1ccccc1	5124700	UPXAEOWVHDGLRP-BRWVUGGUSA-N	248.329	3.794	30	40	BHEB	
Cc1ccc(/N=C/c2ccc(O)cc2)cc1F	47886	KAJUKXJNSCHWEF-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
Fc1c(OC(F)(F)F)cccc1C(F)(F)F	95215572	QLXWMLUQVWQWHE-UHFFFAOYSA-N	248.097	3.743	30	40	BHEB	in-vitro
CC(C)/N=C/c1nc(-c2ccccc2)[nH]c1Cl	100086703	QLMHASHQHUSZHA-OVCLIPMQSA-N	247.729	3.557	30	40	BHEB	
Sc1ccccc1/N=C/c1cccs1	1560937	JPQPPZDBOLIINU-XYOKQWHBSA-N	219.334	3.787	30	40	BHEB	
C[C@@H]1CC2=C(C[C@H]1C=O)C(C)(C)CCC2	3881419	ORVRECGZBNGLRG-PWSUYJOCSA-N	206.329	3.738	30	40	BHEB	biogenic
Cc1csc(N/N=C\[C@H](C)c2ccccc2)n1	5010201	MZYDSVGYKPVGPQ-WULZRQGASA-N	245.351	3.653	30	40	BHEB	
CCCC[C@H](O)C#Cc1cc(C)c(C)cc1C	95633900	KFNYXJTWLSCCFA-INIZCTEOSA-N	230.351	3.514	30	40	BHEB	
N#CCCCCCOc1cc(F)c(F)c(F)c1	95733914	BRDBJBIMOVZMTL-UHFFFAOYSA-N	243.228	3.567	30	40	BHEB	
Cc1ccc(F)cc1/N=C\c1ccccc1O	5287298	OVZMWSIICVLEAM-SXGWCWSVSA-N	229.254	3.590	30	40	BHEB	
Cc1nc(N/N=C\[C@@H]2CC=CCC2)sc1C	4482808	XCVJJCIEUXTNTC-JYVXZMADSA-N	235.356	3.514	30	40	BHEB	
C[C@@H](NC1=CC(=O)CC(C)(C)C1)c1ccccc1	4566697	QNQLMTJVVIKTIR-GFCCVEGCSA-N	243.350	3.610	30	40	BHEB	
Clc1ccc(/C=N/N2CCCCCC2)cc1	17004931	VTWKRDLFXDLBMO-RVDMUPIBSA-N	236.746	3.550	30	40	BHEB	
C=CCCOCc1cccc(Br)c1	49600835	GVIOYNDGGGDLKD-UHFFFAOYSA-N	241.128	3.542	30	40	BHEB	
CC(C)=C(C)C(=O)Nc1ccc(Cl)c(C#N)c1	75106445	SSCVJFGARDOITE-UHFFFAOYSA-N	248.713	3.506	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(F)c(C)c1	95632340	TXLYWBXCJIKGDY-WBMJQRKESA-N	248.341	3.673	30	40	BHEB	
N#Cc1c(Cl)ncc(Cl)c1-c1ccccc1	256049512	AGUHJHBTRKNNGF-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
Cc1ccccc1N/C=C1\CCCCCC1=O	6256907	BEDHAKGVKPJKHT-ACCUITESSA-N	229.323	3.824	30	40	BHEB	
O=C1CCCC/C1=C/C=C/c1ccccc1	31719472	XFFXAUBIJLXWQS-OOTJYPRASA-N	212.292	3.769	30	40	BHEB	
N#Cc1c(Cl)nc2ccc(F)cc2c1Cl	97446472	GNNKGLQCSCJBCA-UHFFFAOYSA-N	241.052	3.552	30	40	BHEB	
N#Cc1cc(-c2cccc(Cl)c2Cl)no1	904089	XKUVLARNPMDYRN-UHFFFAOYSA-N	239.061	3.520	30	40	BHEB	
N#Cc1ccc(CNc2ccccc2Cl)cc1	19942657	PZRRJBHQBSVDPR-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
COc1cccc(/C=C2\CCCCCC2=O)c1	1651681	QWFOPTCAMZYFJR-JLHYYAGUSA-N	230.307	3.612	30	40	BHEB	
C/C(=N/O)c1ccc2[nH]c3ccccc3c2c1	17420632	PBVMXOCFNMBWPY-SXGWCWSVSA-N	224.263	3.519	30	40	BHEB	
CC(C)(C#N)CCCSc1cccc(C#N)c1	95412694	VJPHVTWNHGLNMN-UHFFFAOYSA-N	244.363	3.980	30	40	BHEB	
C=CCc1cc(C)ccc1OCCCC	95732220	ZIXYCPCZWKPJCB-UHFFFAOYSA-N	204.313	3.902	30	40	BHEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\c1ccccc1	100931958	WFYNJBOBCQEACO-YJVSOXNNSA-N	241.334	3.784	30	40	BHEB	
CC(=O)c1ccc(/C=N/c2ccccc2)cc1	16321922	CPBJYCDCJLWIGM-LFIBNONCSA-N	223.275	3.640	30	40	BHEB	
C[S@+](c1ccccc1)c1ccc(C=S)cc1	64220332	HLZUPTQVOQOCNI-INIZCTEOSA-N	245.392	3.701	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(C)cc(F)c1	95632244	LYNFFMPNZIMSQG-MLGOLLRUSA-N	248.341	3.673	30	40	BHEB	
C=C1C=C[C@H](C(C)C)CCC(=C)[C@@H](O)CC1	256351918	OSSWBZXPRYZGRO-GJZGRUSLSA-N	220.356	3.862	30	40	BHEB	biogenic,in-vitro
CCCCCCCC/C=C\[C@@H]1CCC(=O)O1	43068424	QTGIYXFCSKXKMO-ASCRHOAZSA-N	224.344	3.999	30	40	BHEB	
C=C(C)C(=O)c1ccc(C(C)(C)C)cc1	71508465	NFGXMZNWNIAHCH-UHFFFAOYSA-N	202.297	3.743	30	40	BHEB	
N#Cc1cccn1-c1cc(Cl)cc(Cl)c1	71782538	CKYLDLICDCDRKL-UHFFFAOYSA-N	237.089	3.656	30	40	BHEB	
C=C(Br)CCc1ccc(F)c(F)c1	71795284	XMHDMTNKLHKYKS-UHFFFAOYSA-N	247.082	3.806	30	40	BHEB	
CCCCCCCC[C@H](C)C(=O)OCC	86050399	KGKUZGKMSKOEOK-LBPRGKRZSA-N	214.349	3.936	30	40	BHEB	
C/C(=N\Nc1nc2ccccc2o1)C(C)(C)C	4747145	NPPAPEWJJPVKFD-OQLLNIDSSA-N	231.299	3.662	30	40	BHEB	
C[C@H]1Cc2ccccc2N1Cc1ccccc1C#N	15497100	DMGABFHXOAPKOA-ZDUSSCGKSA-N	248.329	3.509	30	40	BHEB	
C=C(Cl)Cc1ccc(Cl)cc1F	71795228	LGZUEZFLGHBPGY-UHFFFAOYSA-N	205.059	3.774	30	40	BHEB	
O/N=C1/C=C/C(=C/c2ccccc2)c2ccccc21	1579751	KNWPOIRDTSLMJS-XZXDJJJYSA-N	247.297	3.975	30	40	BHEB	
C=C(C)CN(CC)[C@H](C)c1ccc(C#N)cc1	54340531	KZEWJBSQWBWWPY-CYBMUJFWSA-N	228.339	3.517	30	40	BHEB	
Cc1cccc(-n2c(C)cc(/C=N\O)c2C)c1C	409008655	ZIOCVALLPVZMQG-SXGWCWSVSA-N	242.322	3.519	30	40	BHEB	
CC/C=C(/CCC)[C@](C#N)(CC)C(=O)OCC	1600417	BVCOTZUXQNPVBI-FWLQQBITSA-N	237.343	3.606	30	40	BHEB	
N#CCCCCCCC(=O)c1ccc(F)cc1	2392793	NTTYZDHOPCQHQE-UHFFFAOYSA-N	233.286	3.873	30	40	BHEB	
CC1(C)[C@H]2C[C@@H]3C(=CCC[C@H]3C#N)[C@@H]1C2	5103429	ZPHCMIMALZTMCP-UKJIMTQDSA-N	201.313	3.529	30	40	BHEB	
C=C(C)[C@@H]1CC[C@H](C)N[C@H]1c1ccccc1	4028827	CKCFIDBXBOJKMO-QEJZJMRPSA-N	215.340	3.692	30	40	BHEB	biogenic
CCCCOc1ccc(/C(C)=N/O)cc1Cl	4365153	UTHPBBVDPVGVST-NTEUORMPSA-N	241.718	3.717	30	40	BHEB	
[N-]=[N+]=Nc1cc(Br)ccc1F	36753111	SVTADRUXJRZTTB-UHFFFAOYSA-N	216.013	3.530	30	40	BHEB	
CN(C)c1ccc(/C=N\c2ccccc2)cc1	101665547	MFFDJRYGVWMCQY-VBKFSLOCSA-N	224.307	3.503	30	40	BHEB	
Oc1ccccc1/C=N/c1nccc2ccccc12	386451	XJAQXZBZCNORKG-WOJGMQOQSA-N	248.285	3.691	30	40	BHEB	
CC/C(=N\O)C1=C[C@]2(C)CC[C@H]1C2(C)C	4701444	LMOJMDVHOXUIJK-TXDRSSJSSA-N	207.317	3.609	30	40	BHEB	
C#CC[C@](C)(O)/C=C\C1=C(C)CCCC1(C)C	17149511	OISIVHUKVJCYEN-CKDIWJPDSA-N	232.367	3.844	30	40	BHEB	
CCCCCCCCCCCN(C)CCCO	100933136	FLOHRCAUJOVPBC-UHFFFAOYSA-N	243.435	3.831	30	40	BHEB	
N#CCCCCCC(=O)c1cccc(Cl)c1	2392812	SOSKZURYCILMLX-UHFFFAOYSA-N	235.714	3.997	30	40	BHEB	
C=CCOc1ccc2c(c1)Cc1ccccc1-2	3132698	XIWARGHWSMEDJQ-UHFFFAOYSA-N	222.287	3.823	30	40	BHEB	
C=C[C@@H](Oc1cccc(C=O)c1)c1ccccc1	4743606	SEWKVMPRGMEBJO-MRXNPFEDSA-N	238.286	3.805	30	40	BHEB	
Oc1ccc(/C=N/c2ccc(Cl)cc2)c(O)c1	5569339	FZZFKSJYDAYEIA-OVCLIPMQSA-N	247.681	3.502	30	40	BHEB	
CCOc1cccc(/N=C\c2ccccc2O)c1	16951228	PBYIZEBVMDQNOI-WJDWOHSUSA-N	241.290	3.542	30	40	BHEB	
CC(=O)/C(C)=C/c1ccc(C(C)C)cc1	16969975	WBHFPFIOLVKAIH-PKNBQFBNSA-N	202.297	3.802	30	40	BHEB	
O/N=C1/c2ccccc2-c2cccc(Cl)c21	22241209	VSDHAFYFFCGKMK-SQFISAMPSA-N	229.666	3.547	30	40	BHEB	
CCCCCCCC[C@@H](C)CC(=O)O	59297041	SHTJBHFHMAKAPT-LLVKDONJSA-N	200.322	3.848	30	40	BHEB	in-vitro
CCCN(CC#Cc1ccc(F)c(C)c1)CCC	95632373	JPJIWVUANAMKKL-UHFFFAOYSA-N	247.357	3.608	30	40	BHEB	
Cc1cccc(N/N=C/c2ccc(C)s2)c1	4926700	WPGYLMMSLJDLCO-NTEUORMPSA-N	230.336	3.811	30	40	BHEB	
C=C(Cl)CCCc1ccc(OC)cc1	45028330	MZCDYMDBQFXACG-UHFFFAOYSA-N	210.704	3.770	30	40	BHEB	
[O-]/[N+](=C\C=C\c1ccccc1)c1ccccc1	70463509	DGGUHHKIBNARMK-SBFJKYRKSA-N	223.275	3.613	30	40	BHEB	
C=CCc1cc(F)c(OCC(C)C)c(F)c1	95732150	AESROMFPFNJIKJ-UHFFFAOYSA-N	226.266	3.728	30	40	BHEB	
C[C@H](C#N)C(c1ccccc1)c1ccccc1	1709859	NLLSEVOPCBGTKR-CYBMUJFWSA-N	221.303	3.978	30	40	BHEB	
CC(C)CC[C@]1(CC#N)CCOC(C)(C)C1	4045815	OQTNCWCJHLXNKY-AWEZNQCLSA-N	223.360	3.912	30	40	BHEB	biogenic
c1ccc(C(=[S+]C2CC2)c2ccccc2)cc1	5602287	VCAXZTKAKFVKBJ-UHFFFAOYSA-N	239.363	3.500	30	40	BHEB	
CCCCC[C@H](O)C#Cc1ccc(C)c(C)c1	95633606	PWUTVIZBUYRHDS-INIZCTEOSA-N	230.351	3.596	30	40	BHEB	
C/C(=N/c1ccc(N(C)C)cc1)c1ccccc1	104264902	JQTKLRWZPMSEKW-LGMDPLHJSA-N	238.334	3.893	30	40	BHEB	
N#Cc1ccc(SCc2ccccc2)cc1	387569	OSFPURHZZWDHNR-UHFFFAOYSA-N	225.316	3.851	30	40	BHEB	
Cc1ccccc1CCC(=O)c1ccc(C#N)cc1	2516367	NILZTKPFUCYOMV-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
C/C(=N\Nc1ccccc1)c1sc(C)nc1C	16265840	LZWNIKCQWVFYRC-XNTDXEJSSA-N	245.351	3.596	30	40	BHEB	
Cc1cc(C#N)c(C)n1[C@H](C)c1ccccc1	223699475	LBYFMJGUFGJSHL-GFCCVEGCSA-N	224.307	3.586	30	40	BHEB	
CC(C)n1c(C#N)ccc1Cc1ccccc1	226027774	GJBGBOZFJFXXDU-UHFFFAOYSA-N	224.307	3.531	30	40	BHEB	
Cc1cc(C)c(C#N)c(S[C@H]2C=CCCC2)n1	3073467	MHYMSNONWFUVPY-LBPRGKRZSA-N	244.363	3.771	30	40	BHEB	
C(/C=N/C1CCCCC1)=N\C1CCCCC1	16137772	FNPXQPLDGZMBSL-JOBJLJCHSA-N	220.360	3.793	30	40	BHEB	
CCCC[C@@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631512	RLEPBMRFGBLFBZ-MRXNPFEDSA-N	244.378	3.887	30	40	BHEB	
CCCCCCCOc1ccc(C)cc1N	100146817	YHBXQYDESHXIMS-UHFFFAOYSA-N	221.344	3.926	30	40	BHEB	
C=C(C)Cc1ccc(Br)cc1C	238106966	JECBUEBUWFYFRM-UHFFFAOYSA-N	225.129	3.876	30	40	BHEB	
C=C[C@@H](C)[C@@]1(O)C[C@@H](C)CC[C@@H]1C(C)C	1857790407	WCMAEEUFQIRPIB-DGAVXFQQSA-N	210.361	3.632	30	40	BHEB	
Cc1ccc(/C=C/C(=O)c2cccs2)o1	19797280	LZBVVVYKXVTRGU-VOTSOKGWSA-N	218.277	3.546	30	40	BHEB	
C=C/C=C\C(F)(F)C(F)(F)C(F)(F)F	83309385	WGRVVKSLZCGFFX-ARJAWSKDSA-N	222.103	3.562	30	40	BHEB	
CCCN(CC#Cc1cc(C)cc(F)c1)CCC	95632280	BSXNKTWJHMYWMO-UHFFFAOYSA-N	247.357	3.608	30	40	BHEB	
CCCC/N=C(\O[C@H]1C=CCCC1)SC	17221421	PNUUUXUAKXGWCV-UMAGAQSHSA-N	227.373	3.631	30	40	BHEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)cc1C	32014850	INGNVHINUZZYOE-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
C=CCCc1ccc(C(F)(F)F)cc1	71795147	WLTJXTKMSCNQRQ-UHFFFAOYSA-N	200.203	3.824	30	40	BHEB	
CCCCCC#Cc1ccc(N(C)C)cc1	95726945	SOIPHBFWOCOQHV-UHFFFAOYSA-N	215.340	3.684	30	40	BHEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(F)c(F)c1	6022767	HTUFFNKTUZJTBL-VOTSOKGWSA-N	239.265	3.506	30	40	BHEB	
COc1ccc(/C(CC2CCCCC2)=N\O)cc1	13403405	IIIPACUPXNRFDV-NXVVXOECSA-N	247.338	3.844	30	40	BHEB	
CCCCCCCCNC(=O)CCCC	2057725	VIORIHDEIAPDDQ-UHFFFAOYSA-N	213.365	3.653	30	40	BHEB	
N#CCCCC(=O)c1ccc(C(F)(F)F)cc1	2392917	ZDPAIFYBUBUJCZ-UHFFFAOYSA-N	241.212	3.582	30	40	BHEB	
Cc1ccc(N/C=C2/CCCCC2=O)c(C)c1	103847725	UDFQNHBUDAPXLK-RAXLEYEMSA-N	229.323	3.742	30	40	BHEB	
C=CCCC(=O)c1cc(F)ccc1Cl	308458057	NOTNGELICGMXRR-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
ClN=C(c1ccccc1)c1ccccc1	1570055	VCWDBJYACMLIEJ-UHFFFAOYSA-N	215.683	3.678	30	40	BHEB	
O=C[C@@H]1CCC[C@H](c2ccccc2)CC1	521401629	XXWXMGTZEJWPGT-OCCSQVGLSA-N	202.297	3.549	30	40	BHEB	
CC(C)(C#N)CCN1CCC[C@@H]1c1cccs1	71922471	NIJGJALLISSJCP-GFCCVEGCSA-N	248.395	3.825	30	40	BHEB	
CC1=Nc2ccccc2/C1=N\Nc1ccccc1C	107422865	YQTUEIIIHVXHLR-MNDPQUGUSA-N	249.317	3.917	30	40	BHEB	
C=C(Br)CCc1cccc(F)c1C	953047047	QXDYLPNFIUQJRX-UHFFFAOYSA-N	243.119	3.975	30	40	BHEB	
O=C(/C=C/c1ccccc1F)c1ccccc1	4293284	BDKLZUBMPZORHL-ZHACJKMWSA-N	226.250	3.722	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccccc2C)o1	14199299	KNGXJZPMJHYGEK-CMDGGOBGSA-N	226.275	3.793	30	40	BHEB	
N#Cc1ccc2scc(C(F)(F)F)c2c1	90567597	ZLPMBORNSHARBS-UHFFFAOYSA-N	227.210	3.792	30	40	BHEB	
CCCCCC[C@@](C)(O)C#Cc1cccs1	95632792	DEOQXMDSLPXTCF-CQSZACIVSA-N	236.380	3.821	30	40	BHEB	
Cc1c(/C=N\c2ccco2)c2ccccc2n1C	408854623	JJBKCWHZWNQLOL-YBEGLDIGSA-N	238.290	3.830	30	40	BHEB	
CCCCCCCCC(=O)NC(C)(C)C	1715150	OZOPWLAACOBNRA-UHFFFAOYSA-N	213.365	3.652	30	40	BHEB	
N#Cc1ccc(Cl)cc1NC1CCCCC1	36954395	LQXOZTQPPYEROY-UHFFFAOYSA-N	234.730	3.956	30	40	BHEB	
C=C(C)C(=O)c1c(C)c(C)cc(C)c1C	71508474	FXQUOIMSEPFCSX-UHFFFAOYSA-N	202.297	3.679	30	40	BHEB	
CCCCCCCCCCCOCC(=O)OC	104199876	RUHMHOCDRTWTAI-UHFFFAOYSA-N	244.375	3.707	30	40	BHEB	
C=C(C)C(=O)c1ccc(F)c(C(F)(F)F)c1	169172776	UKKBBOOXODTWBJ-UHFFFAOYSA-N	232.176	3.603	30	40	BHEB	
CCCOc1c(Cl)cc(/C=N/O)cc1Cl	409047136	MWRWJSAEZHSZPT-AWNIVKPZSA-N	248.109	3.590	30	40	BHEB	
Cc1cc(S[C@@H](C)C#N)nc2c(C)cccc12	5582505	SIRDEKLVTSAYAY-NSHDSACASA-N	242.347	3.856	30	40	BHEB	
Cc1ccc(C#C[Si](C)(C)C)cc1C	197990393	KOTSAMIEMHAUAB-UHFFFAOYSA-N	202.373	3.532	30	40	BHEB	
C=CCC(N)(/C=C/c1ccccc1)CC=C	2135849	QXRUTNGQQYOBKD-JLHYYAGUSA-N	213.324	3.550	30	40	BHEB	
C[C@H]1CCC[C@@H](C)N1/N=C/C=C/c1ccccc1	12620284	DLIBEFFCZLWBOP-IKIUVBTFSA-N	242.366	3.949	30	40	BHEB	
COc1ccc(/N=C(\C)c2ccccc2)cc1	15938454	WATIYJMFKFSKGZ-FOWTUZBSSA-N	225.291	3.836	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(C)c(F)c1	95633685	SNQVPFSQVIWUSR-BLLLJJGKSA-N	248.341	3.673	30	40	BHEB	
O=C(N=Cc1ccc(F)cc1)OC1CCCCC1	256080901	IZMKIOAGSXZAMD-UHFFFAOYSA-N	249.285	3.714	30	40	BHEB	
COc1cccc(/N=C/c2ccccc2C)c1	66091	RQMOUKJJTIXBEG-LFIBNONCSA-N	225.291	3.754	30	40	BHEB	
Cc1csc(N/N=C\[C@@H](C)c2ccccc2)n1	5010200	MZYDSVGYKPVGPQ-DOQDJBIESA-N	245.351	3.653	30	40	BHEB	
C=C(C)Cc1cccc(O[C@@H]2CCCCO2)c1	43502571	CRHPSXZFMCGIIY-OAHLLOKOSA-N	232.323	3.711	30	40	BHEB	
COc1c(Cl)cc(-c2ccccc2)cc1C#N	57339980	UBOZXEFYCUZWAR-UHFFFAOYSA-N	243.693	3.887	30	40	BHEB	
Cc1ccc(C#Cc2ccc(F)c(C)c2)cc1	95632363	IGSHKQLFTVCLMO-UHFFFAOYSA-N	224.278	3.842	30	40	BHEB	
C=C1[C@H]2[C@@H](CC(C)C)OC[C@@H]1C[C@H]1[C@H]2C1(C)C	217367780	RDIORAKXEXLFKD-SBJFKYEJSA-N	234.383	3.896	30	40	BHEB	
O=CCc1c(-c2ccccc2)[nH]c2ccccc12	40448636	YFPBRFBNKDLVNJ-UHFFFAOYSA-N	235.286	3.576	30	40	BHEB	
Cc1ccc(C)c(C#CC(C)(C)Cl)c1	95633566	SUAZHFBIBRPSME-UHFFFAOYSA-N	206.716	3.672	30	40	BHEB	
C=C(C)CSCc1nnc(-c2ccccc2)o1	96448040	KOKWJFUNYXNPPQ-UHFFFAOYSA-N	246.335	3.546	30	40	BHEB	
C=C(C)C(=O)c1c(OC)ccc2ccccc12	575242674	DMOBAFNAPBHERY-UHFFFAOYSA-N	226.275	3.607	30	40	BHEB	
CCCCCCCCCCSC1=NCCN1	100560938	CHSDMTMIOQSVJL-UHFFFAOYSA-N	242.432	3.820	30	40	BHEB	
CC(=O)/C=C\[C@@H]1C(C)=CC[C@H](C)C1(C)C	100653716	JZQOJFLIJNRDHK-JEDINXSOSA-N	206.329	3.760	30	40	BHEB	
N#CCCCCCCC(=O)c1cccc(C#N)c1	2392804	JWIGARDAYDEYFO-UHFFFAOYSA-N	240.306	3.605	30	40	BHEB	
CC(C)CCNc1cc(Cl)ccc1C#N	36954309	KNWTWIFARXZJFL-UHFFFAOYSA-N	222.719	3.670	30	40	BHEB	
CCCCC#CCCCCCCC(=O)O	33822238	UUBZIEXOZGHALO-UHFFFAOYSA-N	210.317	3.605	30	40	BHEB	
N#Cc1cc2ccc(OCc3ccccc3)cc2[nH]1	35259666	XOAOYQRVNJYSOI-UHFFFAOYSA-N	248.285	3.619	30	40	BHEB	
Fc1cccc(C(F)(F)F)c1CC(F)(F)F	66330498	RPHXZCNQXXCLRM-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
C=C(Br)Cc1ccc(Cl)cc1F	71795221	QNGKKIKSGJVHNA-UHFFFAOYSA-N	249.510	3.930	30	40	BHEB	
CSc1ccc(/C=N/c2ccccn2)cc1	45922	PAMNAIHQTZIFCB-XNTDXEJSSA-N	228.320	3.554	30	40	BHEB	
CC[C@H](S)c1ccc(Br)cc1	20476712	LDWOAHNZKCXNQS-VIFPVBQESA-N	231.158	3.830	30	40	BHEB	
Cc1ccc(/C=N/c2sccc2C#N)cc1	100141123	PLMNWSRRLPBNNI-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
C=C(Br)Cc1ccc(F)cc1C	952958836	DKKAANHFJZNFGB-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
C=C(Br)CCc1ccc(C)cc1	2245315	XCMVALAAPGENLT-UHFFFAOYSA-N	225.129	3.836	30	40	BHEB	
COC(=O)CCCCCCCCCCC#N	2564761	GKXUVTQXTRUSGH-UHFFFAOYSA-N	225.332	3.584	30	40	BHEB	in-vitro
Cc1ccc(OC/C=C\c2cccc(C#N)c2)cc1	4900514	GRGVTKJYRZFDDC-UTCJRWHESA-N	249.313	3.959	30	40	BHEB	
Cc1cc(N=[N+]=[N-])c2ccc(F)cc2n1	16942273	ZALZUFPVOHGOMY-UHFFFAOYSA-N	202.192	3.624	30	40	BHEB	
C#CCN1c2ccccc2Sc2ccccc21	77312646	HKJXSXLOBLUWBF-UHFFFAOYSA-N	237.327	3.923	30	40	BHEB	in-vitro
CCN1c2ccc(/C=N/O)cc2C(C)=CC1(C)C	113818970	SULFSRWJJRKUPN-MHWRWJLKSA-N	244.338	3.517	30	40	BHEB	
Oc1ccccc1/C=N/CCC1=CCCCC1	51315037	UQLMSYGTWFBSMS-FOWTUZBSSA-N	229.323	3.702	30	40	BHEB	
Cc1cccc(C#CC(C)(C)Cl)c1C	95632034	WDGKXNCJFBYKHH-UHFFFAOYSA-N	206.716	3.672	30	40	BHEB	
CCC[C@H](C)/C=N/c1ccccc1C(=O)OC	100281903	DLMYZQZLWRLQNN-KBVGCWLLSA-N	233.311	3.612	30	40	BHEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)C=O	103579916	AISADLWIINCFJS-GPTOWFIXSA-N	206.329	3.760	30	40	BHEB	
C=CCCC(=O)c1ccc(C)cc1Cl	235784737	PDRYNIKUJIYIFC-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C[C@](C#N)(Cc1ccccc1)Nc1ccccc1	344113	KEWRIYODCHNMBC-MRXNPFEDSA-N	236.318	3.623	30	40	BHEB	
C=C(C)COc1ccc(C(=O)OCCCC)cc1	1713843	RCLFSRCBSWOYQH-UHFFFAOYSA-N	248.322	3.598	30	40	BHEB	
C=C(Br)Cc1cc(C)cc(F)c1	85650680	JVHZGZAXAHMEKE-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
CC(C)[Si](CCCC#N)(C(C)C)N(C)C	198027347	ZMWNPLZNYQLBOE-UHFFFAOYSA-N	226.440	3.617	30	40	BHEB	
Cc1cccc(-n2c(C)cc(C#N)c2C)c1C	32014853	HUCKFNWGGZLCCJ-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
CCO/C=N/c1ccc(Cl)c(Cl)c1	61957988	TYDIEUACUMZKHK-WUXMJOGZSA-N	218.083	3.690	30	40	BHEB	
Cc1cc(C#N)c(C)n1[C@@H](C)c1ccccc1	223699417	LBYFMJGUFGJSHL-LBPRGKRZSA-N	224.307	3.586	30	40	BHEB	
CC(C)CCc1c(N)cc(C#N)n1C1CCCC1	225853119	QZSOPFCVQJYVPG-UHFFFAOYSA-N	245.370	3.646	30	40	BHEB	
C(/C=C/c1ccccc1)=N/Nc1ccccc1	17427546	WKFCGJZYIWAEEX-SBFJKYRKSA-N	222.291	3.798	30	40	BHEB	
C=CCCc1cc(Br)ccc1OC	43209523	XYTXBEDEXWYZKF-UHFFFAOYSA-N	241.128	3.576	30	40	BHEB	
CCC/C(Cl)=N/OC(=O)Nc1ccccc1	95831673	XIVUXWNBEUZUCX-UVTDQMKNSA-N	240.690	3.588	30	40	BHEB	
CC(C)c1ccccc1/N=C/c1ccc[nH]1	97831963	URYDCBOOIOOHAO-MHWRWJLKSA-N	212.296	3.889	30	40	BHEB	
O=C1/C(=C\c2cccs2)CCc2ccccc21	104937	YQJIGFWRZFDEDU-BENRWUELSA-N	240.327	3.961	30	40	BHEB	
Cc1sc(/N=C/c2ccccc2)c(C#N)c1C	295423	SFQQOXRDRLOXRC-CXUHLZMHSA-N	240.331	3.987	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	6475887	NRYGWJPWGQMUIQ-JXMROGBWSA-N	238.286	3.597	30	40	BHEB	
Cc1cc(C#N)cnc1SCc1ccccc1	72222403	DMSJQMUQCJLCTF-UHFFFAOYSA-N	240.331	3.554	30	40	BHEB	
CC(C)(C)[C@@H]1CCc2[nH]c(=S)c(C#N)cc2C1	520685	RZDNWUJMAFHRDK-LLVKDONJSA-N	246.379	3.767	30	40	BHEB	
C#Cc1cccc(OCc2cc(F)cc(F)c2)c1	199731706	ZZPPHDFBPWVBSN-UHFFFAOYSA-N	244.240	3.525	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@H](C)C2=O)cc1C	409182255	JNOGMKUGXFHXFE-GVIGZQTCSA-N	243.350	3.988	30	40	BHEB	
COc1ccc2cc(C(=O)C=C(C)C)ccc2c1	575358245	DOYFMMNQNBLNJP-UHFFFAOYSA-N	240.302	3.997	30	40	BHEB	
CC(C)[C@@H](C#Cc1ccccc1)N1CCCCC1	1737476	UNQIXYPRNUUZAD-QGZVFWFLSA-N	241.378	3.549	30	40	BHEB	
Oc1ccc(Cl)cc1/C=N/c1ccccc1O	2171669	OXAVAFVYFWICKS-OVCLIPMQSA-N	247.681	3.502	30	40	BHEB	
N#Cc1ccc(/N=N/Nc2ccc(C#N)cc2)cc1	18191063	YYQQLTVBTOYPFO-UHFFFAOYSA-N	247.261	3.541	30	40	BHEB	
COc1ccc2c(c1)[C@H](C/C=N/CC(C)C)C=N2	44791122	ISIGQSKVHCPLCT-DYPRAHPUSA-N	244.338	3.612	30	40	BHEB	
CC(C)(/C=N/O)Sc1ccc(Cl)cc1	100079569	OBKJMXXKBVEBMU-KPKJPENVSA-N	229.732	3.671	30	40	BHEB	
COc1ccc(C(=O)CCCCCCC#N)cc1	43212795	WXKFVZAMKFUICT-UHFFFAOYSA-N	245.322	3.742	30	40	BHEB	
CC(C)=CC(=O)c1cccc(OC(F)(F)F)c1	232562817	ZPNGAECNPUFTMP-UHFFFAOYSA-N	244.212	3.734	30	40	BHEB	
CCCCCCCC(=O)OC(C)(C)C	1608725	BRHAUGJKIFZHDU-UHFFFAOYSA-N	200.322	3.689	30	40	BHEB	
C=CCSc1nnc(/C=C/c2ccccc2)o1	5725862	KNCUAPLKRWYIMR-CMDGGOBGSA-N	244.319	3.518	30	40	BHEB	
C=C/C(=N\c1ccc(Cl)cc1)NC(C)(C)C	17123000	TUOJWCKEXPGCGP-UHFFFAOYSA-N	236.746	3.944	30	40	BHEB	
SCCc1cccc(-c2ccccc2)c1	95731864	IJTPEASBQMIQLB-UHFFFAOYSA-N	214.333	3.826	30	40	BHEB	
CC(F)(F)OCCCC(F)(F)C(F)(F)F	98210570	ADWSAFFLSHZIKB-UHFFFAOYSA-N	242.134	3.594	30	40	BHEB	
C=CCCC(=O)c1ccc(Cl)c(F)c1	236174364	IGVPTHDYAFJHSA-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
CCCCCCCCOc1ccc(CO)cc1	2584540	BVSGXVHDNMPZSE-UHFFFAOYSA-N	236.355	3.918	30	40	BHEB	
S[C@@H](Cc1ccccc1)c1ccccc1	20476613	ZXAGGLKLYORUTL-AWEZNQCLSA-N	214.333	3.900	30	40	BHEB	
C=C(Br)Cc1cc(C)cc(C)c1	63339334	BWKPJRJSQAVPIA-UHFFFAOYSA-N	225.129	3.755	30	40	BHEB	
N#CCC(=O)c1ccc(Oc2ccccc2)cc1	84910089	VKFAKXHYJOEGTR-UHFFFAOYSA-N	237.258	3.575	30	40	BHEB	
CCCN(CC#Cc1ccc(CC)cc1)CCC	95632187	KWPLOCHVFDLKLQ-UHFFFAOYSA-N	243.394	3.723	30	40	BHEB	
CCCN(CC#Cc1ccc(C)c(C)c1)CCC	95633626	LVSXJBBVCIAOCC-UHFFFAOYSA-N	243.394	3.777	30	40	BHEB	
CCOc1ccc(/C=N/c2ccc(O)cc2)cc1	244733	SPTASZZUGLAYNA-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
N#CCCCCCC(=O)c1ccc(Cl)cc1	2392925	ZEPHJFDKVWDTRQ-UHFFFAOYSA-N	235.714	3.997	30	40	BHEB	
C[C@@H]1CCC/C(=N\Nc2ccccc2[N+](=O)[O-])C1	12403866	AQJIZTJNXAGSQN-PIYPRNMZSA-N	247.298	3.573	30	40	BHEB	
O=C1CCc2ccccc2[C@@H]1/C=N\c1ccccc1	13406352	HMSHNVIAJRJBGE-JIHKLPAASA-N	249.313	3.688	30	40	BHEB	
N#Cc1cccc(/C=C/C(=O)c2cccs2)c1	14175781	ZHEADEUBBULVDQ-VOTSOKGWSA-N	239.299	3.516	30	40	BHEB	
CSC(=CC(=O)c1ccccc1C)SC	39209330	NAJBKHJRXPYTCV-UHFFFAOYSA-N	238.377	3.745	30	40	BHEB	
N#CCCSc1c(Cl)cccc1Cl	57476017	IWPFKCNBTLFUCO-UHFFFAOYSA-N	232.135	3.999	30	40	BHEB	
CCCCCCCCN1CCCCCC1=O	68569284	VKAMZEDHHWTTNZ-UHFFFAOYSA-N	225.376	3.750	30	40	BHEB	
CCc1ccc(C#C[C@](C)(O)C[C@H](C)CC)cc1	95632155	ZZCREESUMSEZIR-PBHICJAKSA-N	244.378	3.788	30	40	BHEB	
N#Cc1ncc(-c2ccccc2)cc1C(F)(F)F	47207467	REPDXANCXRILJV-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
FC(F)(F)CCC(F)(F)C(F)(F)F	103526350	CQMGZGWJLDSUNG-UHFFFAOYSA-N	216.071	3.527	30	40	BHEB	
C=C(Cl)COC(=O)Nc1cccc(Cl)c1	1600636	CWONZFWBEOJJET-UHFFFAOYSA-N	246.093	3.641	30	40	BHEB	
CC(C)=CCCC1=CC[C@@H](C=O)[C@@H](C)C1	3881416	LDZKQVMZNGHEAT-JSGCOSHPSA-N	206.329	3.904	30	40	BHEB	biogenic
C=CCSc1nc(Cl)c2sccc2n1	5631290	DUCUBXWPURVQJH-UHFFFAOYSA-N	242.756	3.623	30	40	BHEB	
CCCNc1nc(-c2ccc(C#N)cc2)cs1	22459628	ROYFYPCRMWQRFN-UHFFFAOYSA-N	243.335	3.504	30	40	BHEB	
N#CCc1cc(Cl)c(Cl)cc1Cl	196864277	CYPFPSICESWOSR-UHFFFAOYSA-N	220.486	3.713	30	40	BHEB	
CC(C)N(/C=C/C(=O)c1ccccc1)C(C)C	1571590	QHTNOWFDCAYKNH-ZHACJKMWSA-N	231.339	3.502	30	40	BHEB	
CC#Cc1ccc(-c2ccc(C(=O)O)s2)s1	5158123	SJVJMFXCINSXFF-UHFFFAOYSA-N	248.328	3.546	30	40	BHEB	biogenic,in-vitro
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(F)c(C)c1	95632339	TXLYWBXCJIKGDY-BLLLJJGKSA-N	248.341	3.673	30	40	BHEB	
C=CCN(C(=O)[C@H]1CC=CCC1)c1ccccc1	37911	PSNNGVZKNPDCOZ-AWEZNQCLSA-N	241.334	3.562	30	40	BHEB	
CCCCCCCSCCC(=O)OCC	1712087	KFQSOSOSEIHVEW-UHFFFAOYSA-N	232.389	3.643	30	40	BHEB	
C=C(Br)CCc1ccc(F)cc1	71795161	VCRZSRKDSUZVGJ-UHFFFAOYSA-N	229.092	3.667	30	40	BHEB	
Fc1ccc(C(F)(F)F)cc1OC(F)(F)F	95215634	AQMYYOPBXPWELN-UHFFFAOYSA-N	248.097	3.743	30	40	BHEB	
C=CCCc1ccc(F)c(Br)c1	95631371	GYKCNAYWECTZBE-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
CCCCCCCC(=O)N1CCCCCC1	100294974	AHPMSOZQRIEVLQ-UHFFFAOYSA-N	225.376	3.750	30	40	BHEB	
C=CCCC(=O)c1ccc(F)c(C(F)(F)F)c1	165952096	JUJSAFRAQBDKGF-UHFFFAOYSA-N	246.203	3.993	30	40	BHEB	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C	2039864	NVEQFIOZRFFVFW-PWNZVWSESA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
Cc1cccc(CCC(=O)c2ccccc2C#N)c1	2516417	CIRRFMYETQDSFE-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
CCCCc1ccc(C#C[C@@H](O)CCCC)cc1	95633301	LUEYKUXDRMEGAA-KRWDZBQOSA-N	244.378	3.932	30	40	BHEB	
Sc1sccc1/C=N/C1CCCCC1	100287540	LEXVJHQINZUQCI-XYOKQWHBSA-N	225.382	3.788	30	40	BHEB	
C/C=C/C(=O)c1ccc(Br)cc1C	306528171	ZWGSSEGZQMWJME-ONEGZZNKSA-N	239.112	3.516	30	40	BHEB	
Cc1csc(SCc2ccc(C#N)cc2)n1	19847681	IDLWMVOVEHRSQO-UHFFFAOYSA-N	246.360	3.616	30	40	BHEB	
C=CC(=O)CCn1c2ccccc2c2ccccc21	98175544	OQIBENFRIZQINI-UHFFFAOYSA-N	249.313	3.940	30	40	BHEB	
CCCCCCCCn1nc(C)cc1C	100484813	BCDZDZCKKMRPKF-UHFFFAOYSA-N	208.349	3.860	30	40	BHEB	in-vitro
Cc1cccc(N/C=C2\CCCCCC2=O)c1	33788507	DEJJXFYGKONGRV-ACCUITESSA-N	229.323	3.824	30	40	BHEB	
C(=N/c1cccnc1)\c1cccn1-c1ccccc1	59678462	DMWNJVBLEKYUHU-QGOAFFKASA-N	247.301	3.623	30	40	BHEB	
CCO[C@@H](C)OCC#Cc1ccc(C(C)C)cc1	95633083	GXWQQCWYPGJMIV-CQSZACIVSA-N	246.350	3.561	30	40	BHEB	
C/C=C/C(=O)c1cc(Cl)cc(Cl)c1	95916677	SUVKRDABTNKVCW-NSCUHMNNSA-N	215.079	3.752	30	40	BHEB	
C#CC[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C	4692564	OISIVHUKVJCYEN-YHVDPYDOSA-N	232.367	3.844	30	40	BHEB	
N#CCCn1c2ccccc2c2cc(C=O)ccc21	8436588	VRCXHTXRTABURQ-UHFFFAOYSA-N	248.285	3.521	30	40	BHEB	
[O-]/[N+](=C\c1ccc(Cl)cc1)c1ccccc1	68675237	JYXDRMQUJFWNKR-GDNBJRDFSA-N	231.682	3.601	30	40	BHEB	
O/N=C1/C[C@H]2CCCc3ccc4cccc1c4c32	6513628	DPFZBMDNGHKSCI-OFWFEXPASA-N	237.302	3.842	30	40	BHEB	
CC(=O)/C(=C\c1cccc(F)c1)c1ccccc1	8653273	NXIYPLJTRBODAM-LFIBNONCSA-N	240.277	3.955	30	40	BHEB	
Cc1cccc(Cn2ccc3cc(C#N)ccc32)c1	216945741	XNPXUASWHLPXSC-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H](C3(C)C)[C@@]21C	257553135	UGVIZCBJCSXBCJ-QGMIFYJMSA-N	218.340	3.594	30	40	BHEB	biogenic,in-vitro
CO/C(=N\c1c(C)cc(C)cc1C)c1ccco1	103688893	NYJRBIACCPODRA-NXVVXOECSA-N	243.306	3.930	30	40	BHEB	
C=C1N(C2CCCCC2)C(=O)OC12CCCCC2	66985	VPOZLWDVLXMCGT-UHFFFAOYSA-N	249.354	3.988	30	40	BHEB	
CC(C)=CC(=O)/C=C(/C)c1cccs1	352488	ALOLZRKRTJHIHL-NTMALXAHSA-N	206.310	3.687	30	40	BHEB	
Cc1cc(N/C=C2\C[C@H](C)CCC2=O)ccc1F	6281176	XJRYLUMOGDIIDL-QSARLWQPSA-N	247.313	3.819	30	40	BHEB	
O=C(/C=C\c1ccccc1)C1CCCCC1	17120327	MOYGKXMTXFAEKL-QXMHVHEDSA-N	214.308	3.849	30	40	BHEB	
N#CC1(c2ccccc2)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1	17378436	KVEMZPFNGPOOJT-NLZYTJHWSA-N	235.330	3.680	30	40	BHEB	
C[C@H](S)c1cc(Cl)ccc1Cl	20476669	QRKPFGITDYGDBU-YFKPBYRVSA-N	207.125	3.984	30	40	BHEB	
Cc1c(Cl)cccc1C#Cc1cccc(N)c1	95631600	PAWLUQLUHVTFKQ-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
C=CCOc1cc(C(F)(F)F)ccc1Cl	95733701	LEQBIHYMSGMTQI-UHFFFAOYSA-N	236.620	3.924	30	40	BHEB	
O=C1CCCC/C1=C/Nc1ccc(Cl)cc1	409107443	PWAHGBJDEVZYJS-KTKRTIGZSA-N	235.714	3.779	30	40	BHEB	
Cc1ccccc1N/C=C/C(=O)c1cccs1	409360822	QFLFXEVIRMZWSZ-CMDGGOBGSA-N	243.331	3.865	30	40	BHEB	
C=C1CCCC[C@@H]1[C@H](O)c1ccc(C)cc1	3851232	VJIFMYWHAJISHZ-LSDHHAIUSA-N	216.324	3.775	30	40	BHEB	biogenic
CN(C)c1ccc2c(c1)[C@@H](S)c1ccccc1-2	5420234	RXPGBVHXKNESID-HNNXBMFYSA-N	241.359	3.752	30	40	BHEB	
C/C(=N/O)C1c2ccccc2Cc2ccccc21	17355263	BXUZPAMRBCOKMQ-BOPFTXTBSA-N	237.302	3.573	30	40	BHEB	
CC1=CC(=O)C[C@@H](C)[C@H]2CC(=C(C)C)C[C@H]12	5105930	BVZZQXFBJGQDRK-KCPJHIHWSA-N	218.340	3.904	30	40	BHEB	
C/C(=N\O)c1cc(Cl)c2cccc3c2c1CC3	16953593	KNIZBEXBGFFETA-LZYBPNLTSA-N	245.709	3.790	30	40	BHEB	
C=C(C)C(=O)c1ccc(Cl)c(Cl)c1	83989889	OPEOIHMDZGHHAQ-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
CCCN(CC#Cc1ccc(F)cc1C)CCC	95632327	VIPFALSXWUOWLG-UHFFFAOYSA-N	247.357	3.608	30	40	BHEB	
CC[C@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633460	PZRWMBMTHVKSDM-LBPRGKRZSA-N	243.133	3.506	30	40	BHEB	
Cc1ccc(C(=O)C[C@@H](C#N)c2ccccc2)cc1	1597915	ZDAOWHOOBWVDEE-INIZCTEOSA-N	249.313	3.875	30	40	BHEB	
CC(=O)c1ccc(/N=C/c2cccc(C)c2)cc1	65617	ZFWIPSANYLBLJG-GZTJUZNOSA-N	237.302	3.948	30	40	BHEB	
C=C(Cl)Cc1ccc(Br)cc1	2567449	PMGYVIRDWUKCSH-UHFFFAOYSA-N	231.520	3.744	30	40	BHEB	
N#Cc1ccc(Cl)cc1/N=C/c1ccco1	3233604	SZTOLBGKBSBSLK-OVCLIPMQSA-N	230.654	3.555	30	40	BHEB	
C[C@H](S)c1ccccc1C(F)(F)F	20476672	CWZONIITBLYJNE-LURJTMIESA-N	206.232	3.696	30	40	BHEB	
N#Cc1cccc(COc2ccccc2Cl)c1	19804867	LVRCNYGACSNTCO-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
Fc1c(CC(F)(F)F)cccc1C(F)(F)F	66330466	PVXNDAUADSCYMX-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
N#CC1(Nc2ccc(Cl)cc2)CCCC1	1682246	FAJMEWKZJREKSK-UHFFFAOYSA-N	220.703	3.588	30	40	BHEB	
N#CC1(c2c(F)cccc2Cl)CC=CC1	87848734	YPRNSNLHVUSFSE-UHFFFAOYSA-N	221.662	3.590	30	40	BHEB	
Cc1oc(/N=C/c2ccccc2)c(C#N)c1C	100174828	CBCPVLGHKBPZSK-CXUHLZMHSA-N	224.263	3.519	30	40	BHEB	
C#Cc1cccc(OCc2ccc(Cl)cc2)c1	199733461	BKPHEPVWBXHTKG-UHFFFAOYSA-N	242.705	3.900	30	40	BHEB	
Cc1cc(F)ccc1OCCCCCC#N	95734126	AFKKHKGAMISOTF-UHFFFAOYSA-N	221.275	3.597	30	40	BHEB	
C=C(Br)CCCc1ccccc1	222549506	XAODJINNWOHMMO-UHFFFAOYSA-N	225.129	3.918	30	40	BHEB	
COc1ccc(/C=C/C#Cc2ccccc2)cc1	2077504	HKKFZZVTXKADHR-UXBLZVDNSA-N	234.298	3.760	30	40	BHEB	
C[C@@](C#N)(Nc1ccccc1)c1ccccc1	2565484	ZIHPNAQZRXFCRT-HNNXBMFYSA-N	222.291	3.537	30	40	BHEB	
C/C(=N\Nc1ccccc1Cl)c1ccccn1	5163536	IAOYATCXFOEVFG-MHWRWJLKSA-N	245.713	3.571	30	40	BHEB	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@@H]1CC2(C)C	43380350	NVEQFIOZRFFVFW-OSFYFWSMSA-N	220.356	3.936	30	40	BHEB	
CCCCCC#Cc1cc(F)ccc1OC	95726981	NVMFWPRDUPTQSQ-UHFFFAOYSA-N	220.287	3.766	30	40	BHEB	
CC(C)Cn1c(C#N)ccc1Cc1ccccc1	226027509	SGGMUUNQYCCXGC-UHFFFAOYSA-N	238.334	3.607	30	40	BHEB	
N#CC1(c2cccc(Cl)c2Cl)CCC1	238541865	MUPGUOJKERBECC-UHFFFAOYSA-N	226.106	3.939	30	40	BHEB	
N#Cc1c(-c2ccccc2Cl)ccnc1S	96529808	HAQHSEWQKFQFBR-UHFFFAOYSA-N	246.722	3.562	30	40	BHEB	
CC1(C)OC1(c1ccccc1)c1ccccc1	2557695	WYQZQKVQBQLNDY-UHFFFAOYSA-N	224.303	3.739	30	40	BHEB	
N#Cc1ccccc1CNc1ccccc1Cl	20052036	QNMOIMFWUAFVQO-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
CCCCCCCSC1=NCCS1	104158038	YIZLQLZKRNXRBE-UHFFFAOYSA-N	217.403	3.793	30	40	BHEB	
C/C(=N\Nc1ccc(C)cc1)c1ccc(C#N)cc1	4925393	AMPGIPUJVCPDOV-QGOAFFKASA-N	249.317	3.703	30	40	BHEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1	5362027	UQMNNWIMPWPBPZ-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
N#Cc1cccc(-c2cc3ccccc3[nH]2)c1	89203383	SHSPXQIYYFBUCH-UHFFFAOYSA-N	218.259	3.707	30	40	BHEB	
N#Cc1ccc2cc(-c3ccccc3)[nH]c2c1	89203448	HXXBGPHFARVDPK-UHFFFAOYSA-N	218.259	3.707	30	40	BHEB	
CC(C)=CC(=O)c1ccc(C)c(Cl)c1	169163372	ZWCMWCBUQUVIQX-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
CC(C)=CCC[C@H](C)/N=C/c1ccccc1O	2475149	VFWXIRLREKUQMU-XDUBLRSXSA-N	231.339	3.946	30	40	BHEB	
C/C(CCC(C)C)=N\Nc1nc2ccccc2[nH]1	5070735	JLNMOIUXLSMHHY-GZTJUZNOSA-N	244.342	3.787	30	40	BHEB	
O/N=C1\CCC[C@@H](c2c[nH]c3ccccc23)C1	13999880	UEPYQNACKFFQIQ-ILJRITOVSA-N	228.295	3.656	30	40	BHEB	
C=C(C)CCc1c(F)c(F)c(OC)c(F)c1F	43502499	SVPWAAJUUUZEPN-UHFFFAOYSA-N	248.219	3.760	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1cc(C)c(C)cc1C	95633873	BPLBXOUNONLUMO-QGZVFWFLSA-N	244.378	3.905	30	40	BHEB	
C=CCOc1cccc(CNc2ccccc2)c1	409119434	UEYXUOSCXPHKBB-UHFFFAOYSA-N	239.318	3.864	30	40	BHEB	
Cc1ccc(C)c(/N=C/c2ccc(O)cc2)c1	65861	ARFDRHTTWLILFC-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
Cc1ccc(/C=N/c2cccc(C#N)c2)s1	95822	DHNVQQMDHJLCTL-OQLLNIDSSA-N	226.304	3.679	30	40	BHEB	
C=CC[n+]1cccc(-c2cc3ccc(C)cc3[nH]2)c1	507647	AHWOCQYANYLPHO-UHFFFAOYSA-N	249.337	3.617	30	40	BHEB	
CCCCCCCCCCSCCO	1736663	MWVYOMQTCFCPHY-UHFFFAOYSA-N	218.406	3.853	30	40	BHEB	
C=C(CCC#N)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O	2570416	RVBKTOCMDDHDAM-ZIAGYGMSSA-N	233.355	3.878	30	40	BHEB	
CC(=O)/C=C\c1ccc(Cl)c(Cl)c1	12340077	HSKXQSBYMAGOIH-IHWYPQMZSA-N	215.079	3.596	30	40	BHEB	
C=C(C)CN(Cc1ccccc1)CC1CCC1	84670790	GVFMICONHVWJRH-UHFFFAOYSA-N	229.367	3.865	30	40	BHEB	
Cc1ccc(/C(=N\O)c2ccccc2)cc1C	96186655	JBFRSULLPBRHSX-NXVVXOECSA-N	225.291	3.530	30	40	BHEB	
CCc1cccc(/N=C\c2ccccc2O)c1	44835665	SOSSBDAIHZWKTQ-WJDWOHSUSA-N	225.291	3.705	30	40	BHEB	
C=CCCCOc1ccc(Br)cc1	82719811	MGTVURQZTMXQIO-UHFFFAOYSA-N	241.128	3.794	30	40	BHEB	
CCOc1ccc(N/C=C2\CCCCC2=O)cc1	101405080	SYQZMMKXAWAPBK-VAWYXSNFSA-N	245.322	3.524	30	40	BHEB	
CCCn1c(C#N)ccc1CC1CCCCC1	226023702	BSHFROFMUGIUCG-UHFFFAOYSA-N	230.355	3.893	30	40	BHEB	
N#Cc1ccc(/C=C/c2ccc(F)cc2)cc1	382901	HTRCAWLMLSLFPI-OWOJBTEDSA-N	223.250	3.868	30	40	BHEB	
C#Cc1cccc(N[C@@H](C)c2ccccc2)c1	19876864	RFZZJKDUQJFVFQ-ZDUSSCGKSA-N	221.303	3.841	30	40	BHEB	
N#Cc1cc(NCc2ccsc2)ccc1Cl	36972991	OZVZNGNNKSQSBD-UHFFFAOYSA-N	248.738	3.885	30	40	BHEB	
CCCCCCCCC[C@H]1OC[C@@H](C)O1	1874346	SJLDHKPBFAHHSI-OLZOCXBDSA-N	214.349	3.889	30	40	BHEB	endogenous,in-man
Cc1ccc(C)c(NC2(C#N)CCCCC2)c1	4059282	XNIBLQJWGUQJQY-UHFFFAOYSA-N	228.339	3.942	30	40	BHEB	
CC/C(=N/O)[C@H]1C[C@@H](C(C)C)CC=C1C	13777886	GWZZSXIPTKSSME-DAGZIOLESA-N	209.333	3.855	30	40	BHEB	
CSc1ccccc1/C=N/c1ccccc1O	17043845	IBMAISZHGKJYHR-XNTDXEJSSA-N	243.331	3.865	30	40	BHEB	
C#C[C@@H](N)c1c2ccccc2cc2ccccc12	85399485	OXMBCZXDROOKJZ-MRXNPFEDSA-N	231.298	3.626	30	40	BHEB	
O=C(/C=C\c1ccccc1F)c1ccc(F)cc1	17314039	IWCCSQWIFBNAHF-YFHOEESVSA-N	244.240	3.861	30	40	BHEB	
CCCCCCCC(=O)Nc1cccc(N)c1	59082161	WNLMUPLRUVFLAD-UHFFFAOYSA-N	234.343	3.568	30	40	BHEB	
C=CCc1ccccc1C1=CC(=O)CCC1	1857788574	UUTUUBNJWPNQQF-UHFFFAOYSA-N	212.292	3.552	30	40	BHEB	
CCCCCCCCOc1ccc(C(N)=O)cc1	2030596	DYRDRXDKCHCTMW-UHFFFAOYSA-N	249.354	3.525	30	40	BHEB	
C=CCNCc1ccc(-c2ccccc2)cc1	6855891	XMLLZGUWNNGOTR-UHFFFAOYSA-N	223.319	3.629	30	40	BHEB	
Cc1cc(OCc2ccccc2)ccc1CC#N	44369319	QCTSWMZDSNPKNQ-UHFFFAOYSA-N	237.302	3.640	30	40	BHEB	
O/N=C1\c2ccccc2-c2cccc(Cl)c21	104083386	VSDHAFYFFCGKMK-FYWRMAATSA-N	229.666	3.547	30	40	BHEB	
O=C(/C=C\c1ccsc1)c1ccsc1	17222018	AVXNUVHHGJELRS-UPHRSURJSA-N	220.318	3.706	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccco2)cc1C	32015179	PEGSZPUBNZLZQA-BQYQJAHWSA-N	226.275	3.793	30	40	BHEB	
CCCCCCCCC[n+]1cccc(C#N)c1	1723783	ASKSJIBBRNAQBQ-UHFFFAOYSA-N	231.363	3.596	30	40	BHEB	
CCO[C@H](C)OCC#Cc1ccc(C(C)C)cc1	95633084	GXWQQCWYPGJMIV-AWEZNQCLSA-N	246.350	3.561	30	40	BHEB	
CCC1=C/C(=C/Nc2ccccc2)C(=O)S1	100494635	HBGRJIMZJABXJB-KTKRTIGZSA-N	231.320	3.550	30	40	BHEB	
C=C(C)Cn1c(C(C)C)nc2ccccc21	509979	YCZDBGAMZLESGI-UHFFFAOYSA-N	214.312	3.736	30	40	BHEB	
C=C(C)CCc1ccc(Br)cc1	2567461	RUXBHBGVJQTCSF-UHFFFAOYSA-N	225.129	3.958	30	40	BHEB	
C=C(C)C(=O)O[C@@H]1CC[C@@H](C)C[C@H]1C(C)C	5031221	BRUQMQMZBVGGDK-FRRDWIJNSA-N	224.344	3.567	30	40	BHEB	
O=C1/C(=N/c2ccccc2)Sc2ccccc21	100931145	ADPQTYQGRNTBAV-PFONDFGASA-N	239.299	3.705	30	40	BHEB	
O=C(/C=C/c1cccc(F)c1)c1cccs1	4317042	YVXGQZUHJFKVBQ-VOTSOKGWSA-N	232.279	3.783	30	40	BHEB	
Cc1c(C)c(CC#N)c(C)c([C@@H](C)C#N)c1C	26893692	KSXYFYLPJNTUGM-VIFPVBQESA-N	226.323	3.613	30	40	BHEB	
C=C(Cl)Cc1ccc(Br)c(F)c1	71790027	RVQIWZCQFXBKNW-UHFFFAOYSA-N	249.510	3.883	30	40	BHEB	
CCc1ccccc1C#C[C@](C)(O)C[C@H](C)CC	95632105	FRSKDOYGCJWVKI-PBHICJAKSA-N	244.378	3.788	30	40	BHEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1SCc1ccccc1	100965170	ZIRBAGSCXHQBQU-JDDAJVPPSA-N	247.363	3.549	30	40	BHEB	
Cc1ccccc1Cn1ccc2cc(C#N)ccc21	216945665	NYZWOQLSSDBBNI-UHFFFAOYSA-N	246.313	3.870	30	40	BHEB	
Cc1ccc(N/C=C/C(=O)C(C)(C)C)cc1C	409102825	FFPGHSDWQHQSAX-CMDGGOBGSA-N	231.339	3.844	30	40	BHEB	
Cc1ccc([C@@](C)(C#N)Nc2ccccc2)cc1	1754945	DMCXAXYPDBRGLG-MRXNPFEDSA-N	236.318	3.846	30	40	BHEB	
O=C(/C=C\c1ccccc1F)c1ccccc1	8653268	BDKLZUBMPZORHL-KHPPLWFESA-N	226.250	3.722	30	40	BHEB	
C=CCC[C@H](CC)N[C@H](C)c1c(C)noc1C	96477617	VLKRWOCFFUFTAF-MFKMUULPSA-N	236.359	3.687	30	40	BHEB	
Cc1ccc([C@H](C#N)[C@H](C#N)c2ccccc2)cc1	397078	RQIZVXIIBUGSMU-SJORKVTESA-N	246.313	3.910	30	40	BHEB	
C=CCc1ccccc1OCc1ccccc1	43505085	KOINYZYCRQIVGM-UHFFFAOYSA-N	224.303	3.994	30	40	BHEB	
Fc1cc(C#Cc2ccccc2)cc(F)c1F	95632731	JPONLXPELXTMHA-UHFFFAOYSA-N	232.204	3.504	30	40	BHEB	
CCCC#Cc1ccccc1OC(F)(F)F	95633923	HJFSXGBSKGZOID-UHFFFAOYSA-N	228.213	3.737	30	40	BHEB	
CC1(C)OB(/C=C/C2CCCCC2)OC1(C)C	196104402	GPNZRYQKISBKHG-ZHACJKMWSA-N	236.164	3.754	30	40	BHEB	
CC(C)=CC(=O)c1ccc(C)cc1Cl	232562320	HYCDQSXOGNKWOE-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
Cc1ccsc1/C=N\OCc1ccccc1	408995923	CARVPCDDIJNSCI-ZROIWOOFSA-N	231.320	3.607	30	40	BHEB	
C=C[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21	4023098	MNWLUKWOQKIWCI-XQLPTFJDSA-N	218.340	3.857	30	40	BHEB	
Cc1ccccc1/C=N/Nc1ccc(F)cc1F	5162352	LTIXOXSQIZUYPD-RQZCQDPDSA-N	246.260	3.719	30	40	BHEB	
C#CC[C@@](C)(O)/C=C\C1=C(C)CCCC1(C)C	104331240	OISIVHUKVJCYEN-HMWXGYMHSA-N	232.367	3.844	30	40	BHEB	
O/N=C\c1c(-c2ccccc2)[nH]c2ccccc12	104336177	SWWUGSPSMVQMPO-YBEGLDIGSA-N	236.274	3.643	30	40	BHEB	
CC(C)=CC(=O)c1ccccc1C(C)C	205150869	DUAKHVDWCWTGPY-UHFFFAOYSA-N	202.297	3.959	30	40	BHEB	
Cc1ccc2cc(CCC#N)c(Cl)nc2c1	4137164	MEJJHBCFKKUGEM-UHFFFAOYSA-N	230.698	3.653	30	40	BHEB	
Cc1ccc(C(=O)/C=C\c2ccccc2)cc1	5201514	SSXZWAYXQSKEMV-XFXZXTDPSA-N	222.287	3.891	30	40	BHEB	
COc1ccccc1C(=O)CCCCCCC#N	43212783	CQVDKTGVVVRJIR-UHFFFAOYSA-N	245.322	3.742	30	40	BHEB	
C=C(CC)[C@@H]1CCCCN1C(=O)OC(C)(C)C	72208016	CVSQWRJIKZMXCV-LBPRGKRZSA-N	239.359	3.742	30	40	BHEB	
CCCCCCCC[C@]1(C)CCC(=O)O1	100299082	AQFUJAYDUNXOBV-CYBMUJFWSA-N	212.333	3.833	30	40	BHEB	
C=C[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C	265522	SINVOSHMYMFFRE-WDEREUQCSA-N	212.333	3.519	30	40	BHEB	
Cc1ccc(/C=C2\CCCCC2=O)cc1	1620417	ZMOQPFKSFJYXDN-JLHYYAGUSA-N	200.281	3.522	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1ccccc1F	34411740	JYCUNTVECRAAOH-ZHACJKMWSA-N	226.250	3.722	30	40	BHEB	
C=C(C)CN[C@@H](c1ccc(Cl)cc1)C1CC1	95468504	ARWNOUWKWKGBGK-CQSZACIVSA-N	235.758	3.957	30	40	BHEB	
C=CCc1ccc(OCCCC)cc1C	95739679	SYFGKRZGLNXLJC-UHFFFAOYSA-N	204.313	3.902	30	40	BHEB	
C=C(C)C[C@@H]1CC=C[C@@H](CC(=C)C)[N+]1(C)C	4599408	HEUZJFVZDYSCHY-GJZGRUSLSA-N	220.380	3.692	30	40	BHEB	
C#C[C@H]1C[C@@H](c2ccccc2)N(c2ccccc2)O1	5287010	UZCYRRIWVSZKOX-IRXDYDNUSA-N	249.313	3.571	30	40	BHEB	
N#Cc1cccc(-c2nc3ccccc3s2)c1	41127483	TVVTWDUBURSZHJ-UHFFFAOYSA-N	236.299	3.835	30	40	BHEB	
C=C[C@@H](C)CC[C@@H]1OC(C)(C)OC1(C)C	265518	SINVOSHMYMFFRE-MNOVXSKESA-N	212.333	3.519	30	40	BHEB	
CCOc1ccc2c(N=[N+]=[N-])cc(C)nc2c1	16942200	ODHWUXYNIGSPKX-UHFFFAOYSA-N	228.255	3.884	30	40	BHEB	
C=C(Cl)Cc1ccc(Cl)c(C)c1	71789751	PTIVROXVIACMTE-UHFFFAOYSA-N	201.096	3.943	30	40	BHEB	
N#Cc1cc(-c2cccc(C(F)(F)F)c2)ccn1	117575565	XTEGVOYCKWQTJQ-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
C=C(C)C(=O)O[C@@H]1CC[C@H](C)C[C@H]1C(C)C	5031222	BRUQMQMZBVGGDK-RWMBFGLXSA-N	224.344	3.567	30	40	BHEB	
Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1	7718010	XKVURECLLISBPN-BJMVGYQFSA-N	238.286	3.597	30	40	BHEB	
Cc1cc(C)cc(-n2c(C)cc(CC#N)c2C)c1	41280586	DOYKUUHPBUSIAG-UHFFFAOYSA-N	238.334	3.777	30	40	BHEB	
CC1=CC(=O)/C(=C2\Nc3ccccc3S2)C=C1	100797318	VTAVWIPCSDWPRW-GXDHUFHOSA-N	241.315	3.501	30	40	BHEB	
CCCOc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1	72219795	DWGGFHOVVZZMGL-UHFFFAOYSA-N	245.238	3.524	30	40	BHEB	
CCn1cccc1/C=N/c1ccc(F)c(C)c1	408932696	YQYHBZPFHHVORI-MHWRWJLKSA-N	230.286	3.706	30	40	BHEB	
CCn1c(C)cc(/C=N\c2cccc(O)c2)c1C	409103221	VIPIJCQUHSOEMM-YBEGLDIGSA-N	242.322	3.581	30	40	BHEB	
Cc1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1	298056	KXHHRNAVZKQZRE-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
CC(C)Cc1cc(C#N)cc(C(C)(C)C)c1O	1737581	YZVFZMPIIHLMEX-UHFFFAOYSA-N	231.339	3.760	30	40	BHEB	
C=CCCC(=O)N1CC[C@H]1c1ccc(Cl)cc1	96426803	VCHPVMBFRISPFS-ZDUSSCGKSA-N	249.741	3.580	30	40	BHEB	
C[C@H](/C(=N\O)c1ccccc1)c1ccccc1	104354258	YTKPYWFDRHHTTK-VVLLMFOMSA-N	225.291	3.669	30	40	BHEB	
C=C(Br)CCC(=C)Br	135879078	NVITZDSUVOEWEO-UHFFFAOYSA-N	239.938	3.584	30	40	BHEB	
C=C(Br)Cc1ccc(F)c(Cl)c1	63457940	AZTIRPDPMYMQNM-UHFFFAOYSA-N	249.510	3.930	30	40	BHEB	
CCCCCCCCCCCC[C@H](N)CO	100924900	FXOSSJKGHKYGAB-AWEZNQCLSA-N	229.408	3.617	30	40	BHEB	
CC1=CC(=O)C[C@@H](C)[C@H]2C[C@H](C(C)C)C[C@H]12	104089511	BHLQDWIOQKXOPZ-QHSBEEBCSA-N	220.356	3.840	30	40	BHEB	
Cc1ccc(/N=C/c2ccccc2O)cc1F	65736	RPASICUGIQKHLY-CXUHLZMHSA-N	229.254	3.590	30	40	BHEB	
C#C[C@H](NCC[C@H](C)CC(C)(C)C)C(C)C	1687224	WYFQZULWUIYWHY-KBPBESRZSA-N	223.404	3.696	30	40	BHEB	
O=C1CCCC/C1=C\Sc1ccccc1	1743775	KMAFHOYNBGQUGM-ZHACJKMWSA-N	218.321	3.806	30	40	BHEB	
C=C1C[C@@]2(CCCC[C@H]2c2ccccc2)OC1=O	1578730	YVCIATVWWVCJJK-GOEBONIOSA-N	242.318	3.586	30	40	BHEB	
C=C(C)Cc1ccc(O[C@@H]2CCCCO2)cc1	43208757	LCSHSLYLNYQZRO-OAHLLOKOSA-N	232.323	3.711	30	40	BHEB	
CCN1c2ccc(C#N)cc2[C@@H](C)CC1(C)C	223774741	FGZDXPVCZPNBPH-NSHDSACASA-N	228.339	3.670	30	40	BHEB	
COc1ccccc1/C=N/c1ccccc1F	361351	YLUQKPZUYNXOGC-MHWRWJLKSA-N	229.254	3.585	30	40	BHEB	
C/C=C/C(=O)c1ccc(OC(C)(C)C)cc1	95916123	GMCXTXWOLJOEBE-AATRIKPKSA-N	218.296	3.623	30	40	BHEB	
N#Cc1ccccc1CNc1cccc(Cl)c1	20050996	LVQJCDWMFQMXOS-UHFFFAOYSA-N	242.709	3.824	30	40	BHEB	
C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@@]12C[C@H]1O[C@]31C	100873219	HZRFVTRTTXBHSE-NMAMFNKQSA-N	220.356	3.626	30	40	BHEB	
C=C(C)C[PH](C)(CC(=C)C)c1ccccc1	104383003	GOAKAUQIILQNQP-UHFFFAOYSA-N	234.323	3.844	30	40	BHEB	
Cc1ccc2[nH]c3c(c2c1)CCCC[C@H]3C#N	499847	QVROILQNDUZVMF-NSHDSACASA-N	224.307	3.810	30	40	BHEB	
Cc1cccc(CCC(=O)c2ccc(C#N)cc2)c1	2516419	JXBAVIDYAXOZTO-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
CCCCCCCCNC(=O)[C@@H]1CC1(C)C	3129026	KHKNSSJZBOOSGN-LBPRGKRZSA-N	225.376	3.509	30	40	BHEB	
C=C[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21	4023096	MNWLUKWOQKIWCI-BARDWOONSA-N	218.340	3.857	30	40	BHEB	
C[C@H](Nc1cccc(C#N)c1)c1ccccc1F	19922125	KTMCPLRYEXIVQC-NSHDSACASA-N	240.281	3.870	30	40	BHEB	
CC(C)(C#N)c1ccc(Cl)cc1Cl	31773402	CWLMFZRCNBWLSZ-UHFFFAOYSA-N	214.095	3.795	30	40	BHEB	
C[C@@H]1CCN(CCCCC#N)[C@H](c2ccco2)C1	76184605	PGNDDXXMKVKLAB-KGLIPLIRSA-N	246.354	3.746	30	40	BHEB	
O=C1CCCC(O)=C1c1ccc2ccccc2c1	100040586	PPESQWNRCBVZHX-UHFFFAOYSA-N	238.286	3.862	30	40	BHEB	
COc1cccc(/C=N\c2ccc(C)cc2)c1	100226076	QQIVJOVRFNVBHY-WJDWOHSUSA-N	225.291	3.754	30	40	BHEB	
CCCCCCCOC(=O)[C@@H](C)CCC	2046596	GGGDUESNMWPZRK-LBPRGKRZSA-N	214.349	3.936	30	40	BHEB	
N#CCc1cc(F)c(Cl)c(C(F)(F)F)c1	96029425	IZHBBSWOXUUPGQ-UHFFFAOYSA-N	237.583	3.564	30	40	BHEB	
Cc1cccc(/N=C\c2cccc(O)c2)c1C	409203147	UUIKTBBOZYZUBN-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
N#CCCCCCC[C@H]1CCCC(=O)C1	2514095	OJNNVKYEGQPMFK-LBPRGKRZSA-N	207.317	3.610	30	40	BHEB	
CCOc1ccc(/N=C\c2ccccc2O)cc1	95481357	IJWFUEBTMMXDMR-WJDWOHSUSA-N	241.290	3.542	30	40	BHEB	
N#CC1(c2cc(Cl)cc(Cl)c2)CC1	238541469	FXHPIHGEJHHGHR-UHFFFAOYSA-N	212.079	3.549	30	40	BHEB	
O=C1C=C(C2CCCCC2)C(=O)c2ccccc21	1580729	LBXMBBATNWKPGI-UHFFFAOYSA-N	240.302	3.572	30	40	BHEB	
CC(=O)/C(=C/c1ccccc1)c1ccccc1	1660042	PXTNHINUEHWZIX-VBKFSLOCSA-N	222.287	3.816	30	40	BHEB	
CC(C)CCNc1ccc(C#N)c(Cl)c1	37393325	CYJDCJUJQDLKDA-UHFFFAOYSA-N	222.719	3.670	30	40	BHEB	
CCc1ccccc1N/C=C1/CCC[C@@H](C)C1=O	409176736	WFSBFOOCYJTWAQ-POKNLVKOSA-N	243.350	3.934	30	40	BHEB	
CCCCCCCCC1O[C@H](C)[C@@H](C)O1	1584061	PPQQCUYSNPLHBU-VXGBXAGGSA-N	214.349	3.887	30	40	BHEB	
C[C@@](C#N)(Cc1ccccc1)c1ccccc1	36108804	VHSQCJLUIIUDIC-INIZCTEOSA-N	221.303	3.711	30	40	BHEB	
CC(C)(C)c1nc(Cl)c(Cl)cc1C#N	96510628	STDNJYIIKAIHRM-UHFFFAOYSA-N	229.110	3.558	30	40	BHEB	
N#Cc1ccc(C(=O)CCC2CCCC2)cc1	575361846	NHNZVQAOPDAUGE-UHFFFAOYSA-N	227.307	3.711	30	40	BHEB	
N#CC(c1ccc(F)cc1)c1ccc(F)cc1	971639	JPKIYKWSYBYKIS-UHFFFAOYSA-N	229.229	3.620	30	40	BHEB	
CC(C)=CCC[C@@H](C)C/C=N/n1c(C)nnc1C	58678194	XEZFPJOMCZUVPP-JXCQQFQQSA-N	248.374	3.501	30	40	BHEB	
CCCCC[C@@H](O)C#Cc1cccc(C)c1C	95632029	BSRUZGAYQYZYSL-MRXNPFEDSA-N	230.351	3.596	30	40	BHEB	
N#Cc1cc(-c2ccccn2)ccc1C(F)(F)F	2086860261	JQDYJHREKLRHLK-UHFFFAOYSA-N	248.207	3.639	30	40	BHEB	
Cc1ccccc1CCC(=O)c1cccc(C#N)c1	2516366	XVJRUDQLRWRQRD-UHFFFAOYSA-N	249.313	3.682	30	40	BHEB	
CC(=O)/C=C\C1=C(C)CC[C@@H](C)C1(C)C	6030742	BGKCUGPVLVNPSG-TYBABMIJSA-N	206.329	3.904	30	40	BHEB	
C#CCOc1ccc(/C=N/c2ccc(C)cc2)cc1	8371919	BQCFXTXVCGGSML-QGOAFFKASA-N	249.313	3.758	30	40	BHEB	
N#CC1(c2cccc(Cl)c2)CCCC1	12406187	VAJLOPYWHOVXCC-UHFFFAOYSA-N	205.688	3.675	30	40	BHEB	
O/N=C/c1ccccc1Oc1ccc(F)c(F)c1	100298760	JGLVDIVHVFZUDA-LZYBPNLTSA-N	249.216	3.565	30	40	BHEB	
CC1=C(B2OC(C)(C)C(C)(C)O2)[C@@H](C)CCC1	170026593	WFXSXQZWUPLVBG-JTQLQIEISA-N	236.164	3.754	30	40	BHEB	
C=C(C)C(=O)c1cccc(C(F)(F)F)c1C	390514376	DBWGHNOBBFXDMW-UHFFFAOYSA-N	228.213	3.773	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccsc2)o1	44874122	NSBJSAKJDXUGPW-ONEGZZNKSA-N	218.277	3.546	30	40	BHEB	
C=CCn1c(C=O)ccc1CC1CCCCC1	226024124	RMQQYFGSHDQAKI-UHFFFAOYSA-N	231.339	3.609	30	40	BHEB	
C=C(C)[C@@]1(C)CCC(C)=C1CC[C@@H](C)O	1670269	KQNVFLROTXTZDB-TZMCWYRMSA-N	208.345	3.840	30	40	BHEB	
O=C(/C=C\C=C/c1ccccc1)c1ccco1	5640600	WGZYMAVQZOPSBA-AVWDGMTFSA-N	224.259	3.732	30	40	BHEB	
CCCC/N=C(\NCCCC)Oc1ccccc1	17302490	RQIJBELYDJUSOO-UHFFFAOYSA-N	248.370	3.611	30	40	BHEB	
CCCCCCCNCc1ccc(F)cc1	100027113	MKNRUYKGEXPNAZ-UHFFFAOYSA-N	223.335	3.886	30	40	BHEB	
O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21	100055540	GDGCNJMFHOCJEH-WUKNDPDISA-N	246.309	3.825	30	40	BHEB	
CCCCCCCCCC1OCCCO1	1600785	KLVLHANUQRTPHD-UHFFFAOYSA-N	214.349	3.890	30	40	BHEB	
C[C@H](CCN=C(S)S)CC(C)(C)C	6491717	LHPJPLJQQAUHLL-MRVPVSSYSA-N	219.419	3.664	30	40	BHEB	
Cc1noc(/N=C/c2cccc(Cl)c2)c1C	16971441	MVOXLYCCFTWLIS-VGOFMYFVSA-N	234.686	3.695	30	40	BHEB	
c1ccc([C@@H]2OC23CCCCCC3)cc1	34781537	UXXMSOPDLWIOKI-ZDUSSCGKSA-N	202.297	3.851	30	40	BHEB	
CC/C(=N\O)[C@@H]1C[C@]2(C)CC[C@@H]1C2(C)C	100363149	SXFVEWCGZCOGMN-LFSRNFMLSA-N	209.333	3.689	30	40	BHEB	
NC(=S)/N=C1/CCCCC1=C1CCCCC1	103276159	KMOMEZXJMZYVQF-QINSGFPZSA-N	236.384	3.506	30	40	BHEB	
C=CCC(C)(C)C(=O)Nc1ccc(OCC)cc1	225941674	ZAOYZKPCOHZXFT-UHFFFAOYSA-N	247.338	3.626	30	40	BHEB	
Cc1ccc(/N=C\c2cccc(O)c2)cc1C	409215365	ZRPFPCXBWBBORU-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
N#Cc1cccc(/N=C/c2c[nH]c3ccccc23)c1	65733	XRTJUEYUHBNZHP-VCHYOVAHSA-N	245.285	3.790	30	40	BHEB	
N#Cc1cccc(/N=C/c2ccc(Cl)cc2)c1	65856	MQBSFWMGVTXORE-LICLKQGHSA-N	240.693	3.962	30	40	BHEB	
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1	1509109	VCBRBUKGTWLJOB-UHFFFAOYSA-N	230.094	3.508	30	40	BHEB	biogenic,in-vitro
CCCCc1ccc(/N=C2\NCCCS2)cc1	3885693	PXOMUSMGYFLSLS-UHFFFAOYSA-N	248.395	3.743	30	40	BHEB	in-vitro
Cc1cc(NC2CCCCC2)nc(Cl)c1C#N	12446176	LGMMDUPDPBAOFQ-UHFFFAOYSA-N	249.745	3.660	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccccc2F)o1	22016397	RTSRDSWVEFGWAF-BQYQJAHWSA-N	230.238	3.623	30	40	BHEB	
CCCC[C@@H](CC)C(=O)C#Cc1ccccc1	39150447	TUBUBEOEUCDVJU-OAHLLOKOSA-N	228.335	3.824	30	40	BHEB	
N#CCc1c(C(F)(F)F)ccc(Cl)c1F	2574961	WUGOTINVGOAFKL-UHFFFAOYSA-N	237.583	3.564	30	40	BHEB	
CC(C)N(/C=C\C(=O)c1ccccc1)C(C)C	17121341	QHTNOWFDCAYKNH-KHPPLWFESA-N	231.339	3.502	30	40	BHEB	
C=C(Br)Cc1ccc(Cl)c(F)c1	63457942	COBWEXHPBWYOAF-UHFFFAOYSA-N	249.510	3.930	30	40	BHEB	
Cc1c(/N=C/c2ccccc2)cccc1[N+](=O)[O-]	96151	YXFRPYWFUPBJRY-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
C=CC[C@@H](NCc1ccco1)c1ccccc1	250543	USFYFCLSYAZLLX-OAHLLOKOSA-N	227.307	3.687	30	40	BHEB	
N#C[C@@H](Nc1ccccc1)[C@H]1C[C@H]1c1ccccc1	5124697	UPXAEOWVHDGLRP-YESZJQIVSA-N	248.329	3.794	30	40	BHEB	
N#Cc1ccc(COc2ccc3c(c2)CCC3)cc1	11834310	KERFJDOREMWEAO-UHFFFAOYSA-N	249.313	3.626	30	40	BHEB	
Cc1cc(C)cc(Nc2ccc(N)cc2C#N)c1	20135094	WMANTPIQADBJKN-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
Fc1ccc(/N=C/c2ccsc2)cc1F	3240102	VPLUBPGJWZRAFE-MKMNVTDBSA-N	223.247	3.777	30	40	BHEB	
CCCCC/C(=N\O)c1c[nH]c2ccccc12	100812700	VPLAUPXLCAYMRE-JQIJEIRASA-N	230.311	3.927	30	40	BHEB	
C=CCCc1cc(F)cc(Br)c1	148291530	YNXBOHBKKLRGLE-UHFFFAOYSA-N	229.092	3.707	30	40	BHEB	
C#Cc1cccc(OCc2ccccc2C)c1	199770422	MZGVSDWFHCFBEI-UHFFFAOYSA-N	222.287	3.555	30	40	BHEB	
CCCCCCCC/C=C\COC(C)=O	111413554	WITKTXDMHHYCJB-KHPPLWFESA-N	212.333	3.856	30	40	BHEB	
C=C(C)C(=O)c1ccc(Br)c(C)c1	169171196	VVMQPSVMIDTNGI-UHFFFAOYSA-N	239.112	3.516	30	40	BHEB	
N#Cc1ccc(Nc2ccc(Cl)cc2)cc1	22148218	QCEHPNVCTKDDIJ-UHFFFAOYSA-N	228.682	3.955	30	40	BHEB	in-vitro
CCOc1ccccc1/N=C/c1ccccc1O	104121156	VDAGZXHWTUAWMX-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
C=C(C)C(=O)c1ccc(C)c2ccccc12	309512232	QSXPMMAOEFIPFR-UHFFFAOYSA-N	210.276	3.907	30	40	BHEB	
Cc1ccc(C)c([C@@H](C=O)c2ccccc2)c1	91352745	JVYHSGHCUCIZAC-INIZCTEOSA-N	224.303	3.634	30	40	BHEB	in-vitro
CCN1c2ccc(C=NO)cc2[C@@H](C)CC1(C)C	250220801	DTLIHYPKLUXTHM-NSHDSACASA-N	246.354	3.607	30	40	BHEB	
C/C(=N/c1ccc(F)cc1)c1ccccc1O	6022021	ZBAFSZIRGDCMFE-YBEGLDIGSA-N	229.254	3.672	30	40	BHEB	
CC[P+]1(c2ccccc2)[C@@H](C)CC[C@@H]1C	73386121	OAJGKTZVDDAELQ-STQMWFEESA-N	221.304	3.920	30	40	BHEB	
CCCC(=O)/C=C\c1c(C)[nH]c2ccccc12	4983258	XUNWPIMZQWCLJS-KTKRTIGZSA-N	227.307	3.859	30	40	BHEB	
Cc1ccc(C#Cc2ccc(F)cc2)cc1	60023893	JCRMBQAZFAAAPZ-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
N#Cc1cccc(/C=C/C(=O)c2ccsc2)c1	65589686	YHTAFAPALDCBMG-SNAWJCMRSA-N	239.299	3.516	30	40	BHEB	
C[C@H](Oc1cccc(C#N)c1)c1ccccc1	70199481	WNCLOXQVPLPPQU-LBPRGKRZSA-N	223.275	3.698	30	40	BHEB	
Cc1ccc(/C=C\C(=O)c2ccccc2)cc1	4791991	XNLFHCPVTULKIV-QXMHVHEDSA-N	222.287	3.891	30	40	BHEB	
CC/C=C\CCOC(=O)C#CCCCCCC	100022345	PDPNRGJWKDIKKR-VURMDHGXSA-N	236.355	3.860	30	40	BHEB	in-vitro
CCN1c2cc(C)c(C#N)cc2[C@H](C)CC1(C)C	260719569	IZUPCFKKXMBUAR-GFCCVEGCSA-N	242.366	3.979	30	40	BHEB	
N#Cc1c(Cl)c(Cl)nc(Cl)c1Cl	163565	WQGYOIRZZWUJJU-UHFFFAOYSA-N	241.892	3.567	30	40	BHEB	
CCCCCCCNc1ccc(C(=O)O)cc1	1723527	GJJAFTIJCDERTI-UHFFFAOYSA-N	235.327	3.767	30	40	BHEB	
N#Cc1cc2cc(Br)ccc2s1	83337964	SNJVBVXOTGGAMG-UHFFFAOYSA-N	238.109	3.535	30	40	BHEB	
C=C(C)Cc1cc(F)c(Cl)c(F)c1	95902229	UMPDLDFRBRHZJO-UHFFFAOYSA-N	202.631	3.737	30	40	BHEB	
Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1	3895035	WLZONYIZJHARTN-XNTDXEJSSA-N	234.298	3.817	30	40	BHEB	
N#Cc1ccc(Oc2ccc3ccccc3c2)nc1	19804648	JWPGRUYRDCCQMA-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
CC1=CO[C@](C)(/C=N\c2ccccc2)CC1	104359796	WWFQUZLOSSFIRD-XFNCEPBJSA-N	215.296	3.862	30	40	BHEB	
CCSc1nc(CC)c2c(c1C#N)CCCC2	4608301	YFKWFGVVUBIXRP-UHFFFAOYSA-N	246.379	3.506	30	40	BHEB	
C=CC[C@@H](O)c1cc(C)c(Cl)c(C)c1	95731610	JIRVVZCPLXPMPC-LLVKDONJSA-N	210.704	3.566	30	40	BHEB	
COc1ccc(/C(C)=C/C(=O)C(C)(C)C)cc1	107433584	PMHHVHHMCAHJDT-ZHACJKMWSA-N	232.323	3.714	30	40	BHEB	
CC1=C(B2OC(C)(C)C(C)(C)O2)[C@H](C)CCC1	170026596	WFXSXQZWUPLVBG-SNVBAGLBSA-N	236.164	3.754	30	40	BHEB	
Cn1cc(/C=N/Nc2ccccc2)c2ccccc21	5173330	AJYCMJOGIMSUSG-GZTJUZNOSA-N	249.317	3.624	30	40	BHEB	
CCc1ccc(C(=O)/C=C/c2ccco2)cc1	32015178	QBFIOHJNJFKEKD-MDZDMXLPSA-N	226.275	3.738	30	40	BHEB	
ON=C1CCC(CC2CCCCC2)CC1	5046654	OKMOAFBCDKDEFB-UHFFFAOYSA-N	209.333	3.977	30	40	BHEB	
O/N=C(/C=C/c1ccccc1)c1ccccc1	4947465	IXQYPXRYRSEMAA-AQVAVHIYSA-N	223.275	3.578	30	40	BHEB	
CCSC1=C(c2ccccc2)/C(=N\C)C1	5615679	OJJPHIAJHJBFGD-KAMYIIQDSA-N	217.337	3.625	30	40	BHEB	
CCCC/C(=N\O)c1c(C)[nH]c2ccccc12	96901204	IZAYOHPZFKUEJI-DTQAZKPQSA-N	230.311	3.845	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Br)s1	117873453	SWISSHHEAVVVOM-UHFFFAOYSA-N	245.141	3.660	30	40	BHEB	
C=C1C(=O)O[C@@]2(CCCCC)CCCC[C@H]12	1561019	JRURBSHNXMPWRN-OCCSQVGLSA-N	222.328	3.609	30	40	BHEB	
N#CCCCOc1ccc(Cl)cc1Cl	1724006	PQKIXVHPJRFLSV-UHFFFAOYSA-N	230.094	3.676	30	40	BHEB	
Cc1cc(C)cc(C#Cc2ccccc2)c1	59113840	KDDQGNDTXHTIEZ-UHFFFAOYSA-N	206.288	3.703	30	40	BHEB	
CCc1ccccc1C#C[C@@](C)(O)C[C@@H](C)CC	95632104	FRSKDOYGCJWVKI-WMLDXEAASA-N	244.378	3.788	30	40	BHEB	
C=C(C)C(=O)c1cc(Cl)cc(Cl)c1	95916679	WTLBPNIVNQYULT-UHFFFAOYSA-N	215.079	3.752	30	40	BHEB	
C=C(Cl)CCc1cc(F)c(F)cc1F	1848444274	RBQFJXJDQQYHQG-UHFFFAOYSA-N	220.621	3.789	30	40	BHEB	
Oc1ccccc1/C=N/Cc1ccc(Cl)cc1	57411779	RCBDEWUBTICDBZ-MHWRWJLKSA-N	245.709	3.665	30	40	BHEB	
C=C(Cl)CCc1c(F)cccc1F	71795288	QPXDDIAIHVGZME-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
CC1(C)CCCC2=C1C[C@](C)(C=O)CC2	5762237	PCSOKTFMEGMRBK-CQSZACIVSA-N	206.329	3.882	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(C)cc(C)c1	95633032	IALZCXBVFCAXSS-CXAGYDPISA-N	244.378	3.842	30	40	BHEB	
C=CCc1cc(F)cc(OCC(C)C)c1	95732197	IVOZMBQLJHCOIR-UHFFFAOYSA-N	208.276	3.589	30	40	BHEB	
CC(C)=CC(=O)c1ccc(F)cc1Cl	117873375	NRGUTXHNRYKIRJ-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
C#Cc1cccc(N[C@H]2CCCC[C@@H]2C)c1	19876826	KFQGCLGPUOOOBH-WFASDCNBSA-N	213.324	3.659	30	40	BHEB	
CC(=O)/C(C)=C\[C@H]1C(C)=CCCC1(C)C	100028330	JRJBVWJSTHECJK-FUWURINLSA-N	206.329	3.904	30	40	BHEB	
C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21	223775581	DMHZVHYQXHUKAQ-VIFPVBQESA-N	248.757	3.934	30	40	BHEB	
CCc1ccccc1/N=C/c1cc(C)n(C)c1C	408785603	AARLVEISMJJJMB-GZTJUZNOSA-N	240.350	3.955	30	40	BHEB	
C=C(C)Cc1cccc(OC(F)(F)F)c1	711307121	HORFDNRKYQKNOK-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
Cc1c(Cl)cccc1/N=C/c1ccc[nH]1	96183	HQEMBRIWVKZZFG-OVCLIPMQSA-N	218.687	3.727	30	40	BHEB	
N#CCCNc1ccc2c(c1)Cc1ccccc1-2	1706813	KIIZPLHPFMEGKM-UHFFFAOYSA-N	234.302	3.583	30	40	BHEB	
C=C(Br)Cc1cccc(Cl)c1	2567463	JAIYUYXNXPCPCT-UHFFFAOYSA-N	231.520	3.791	30	40	BHEB	
CC(C)=CC(=O)C[C@H](C)c1ccc(C)c(O)c1	14444365	OSIFVLKZUWRNBN-LBPRGKRZSA-N	232.323	3.730	30	40	BHEB	endogenous,in-man
CC(C)=CC(=O)c1cc(Cl)ccc1C	169154130	SYCZVGASUQHRIT-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
N#C[C@H](c1ccccc1Cl)N1CCCCCC1	19795825	VEHRPWTYOWGVEH-CQSZACIVSA-N	248.757	3.781	30	40	BHEB	
Cc1ccc(-c2ccc(C#N)o2)cc1Cl	20134635	HNQPRUJTAFKICN-UHFFFAOYSA-N	217.655	3.780	30	40	BHEB	
CCCCCCCCP(=O)(OC)OC	114162760	AYIYGMYWHVTKNV-UHFFFAOYSA-N	222.265	3.833	30	40	BHEB	
Cc1ccc(C#Cc2cc(C)cc(F)c2)cc1	95632269	AGDLWVNZHYKCHR-UHFFFAOYSA-N	224.278	3.842	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(F)cc1C	95632292	MMCIAHKNVIIBMB-BLLLJJGKSA-N	248.341	3.673	30	40	BHEB	
CCCCCC[C@](C)(O)C#Cc1cccs1	95632791	DEOQXMDSLPXTCF-AWEZNQCLSA-N	236.380	3.821	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Cl)cc1F	118422371	GJWRKLMPEUFURE-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
C=C(C)[C@@H]1CC[C@H](C(=C)C)OC(C)(C(=C)C)O1	393165	VUCBSNDYZQYPPE-YIONKMFJSA-N	236.355	3.995	30	40	BHEB	
COc1ccccc1C(=O)/C=C/c1ccccc1	4726190	GDJKIXHMSLEBEP-VAWYXSNFSA-N	238.286	3.591	30	40	BHEB	
CN(/N=N/c1ccccc1C#N)c1ccccc1	18096458	NOXSYPLCDQEOML-WUKNDPDISA-N	236.278	3.693	30	40	BHEB	
Cc1ccc(O)c(/N=C/c2cccs2)c1	18105450	NLJMPZLJRDIZQW-MDWZMJQESA-N	217.293	3.513	30	40	BHEB	
CCC(=O)/C(C)=C/c1c(C)[nH]c2ccccc12	1709016	YYYKVBHYXYUELE-MDZDMXLPSA-N	227.307	3.859	30	40	BHEB	
O=C(/C=C/Nc1ccc(F)cc1)c1ccccc1	4267536	BSQQOJXYUMFLJC-ZHACJKMWSA-N	241.265	3.634	30	40	BHEB	
Cc1c(Cl)cccc1/N=C/c1ccco1	59519234	CXLAYXRKMRTNKQ-RIYZIHGNSA-N	219.671	3.992	30	40	BHEB	
Cc1ccccc1/C=N\N=C\c1ccccc1C	4973032	NCVDVHCGHMDCSY-MJZABRMRSA-N	236.318	3.756	30	40	BHEB	
O=C1CCCCC/C1=C/c1ccc([N+](=O)[O-])cc1	3588559	FLOAXIIJLCRQGR-BENRWUELSA-N	245.278	3.511	30	40	BHEB	
C/C=C/C(=O)c1cc(Cl)cc(F)c1Cl	306698867	DKSJKIMNQWXIJM-NSCUHMNNSA-N	233.069	3.891	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1	5277306	KDFIDEMXURYTFD-DHZHZOJOSA-N	247.297	3.763	30	40	BHEB	
C=C[C@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21	12652456	MNWLUKWOQKIWCI-TUVASFSCSA-N	218.340	3.857	30	40	BHEB	
CC/C=C(\CCC)[C@](C#N)(CC)C(=O)OCC	16951869	BVCOTZUXQNPVBI-BRADTZPFSA-N	237.343	3.606	30	40	BHEB	
C[C@H](NCc1ccsc1)c1ccc(C#N)s1	97032139	WJPPCXYHXQTVTD-VIFPVBQESA-N	248.376	3.532	30	40	BHEB	
C=C1[C@H]2CO[C@@H](CC(C)C)[C@H]1[C@H]1[C@@H](C2)C1(C)C	100742598	RDIORAKXEXLFKD-NIFZNCRKSA-N	234.383	3.896	30	40	BHEB	
CCc1ccc(C#Cc2ccc(F)c(F)c2)cc1	95929992	BQBFWCWEKVUCLZ-UHFFFAOYSA-N	242.268	3.927	30	40	BHEB	
C=CCNC1(Cc2ccccc2)CCCCC1	1663949	ZJBPKERCIAYJRM-UHFFFAOYSA-N	229.367	3.708	30	40	BHEB	
N#CCCCOc1cccc2ccccc12	19505132	OCTKWQHDXPQFBP-UHFFFAOYSA-N	211.264	3.522	30	40	BHEB	in-vitro
N#CC1(c2cc(F)cc(F)c2)CCCCC1	49350908	BUUMISNTHVOWCN-UHFFFAOYSA-N	221.250	3.690	30	40	BHEB	
C=CC[PH](CC=C)(CC=C)c1ccccc1	104382995	SABNIQKDEATVPU-UHFFFAOYSA-N	232.307	3.620	30	40	BHEB	
C=C1C[C@@]2(CCCC[C@@H]2c2ccccc2)OC1=O	1579127	YVCIATVWWVCJJK-GDBMZVCRSA-N	242.318	3.586	30	40	BHEB	
C=C(Br)Cc1ccc(Cl)cc1	2567464	ILCUGTIAEMQJCM-UHFFFAOYSA-N	231.520	3.791	30	40	BHEB	
O=C(/C=C\C=C\c1ccccc1)c1ccco1	13143007	WGZYMAVQZOPSBA-FTBRZUGYSA-N	224.259	3.732	30	40	BHEB	
Cc1cc(C)cc(Nc2ccc(C#N)cc2N)c1	35674590	VNPASIREKCVQLK-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
C=C(C)CCCCCO[C@H]1CCCCO1	43502565	VKEWAOKAJYQUCV-CYBMUJFWSA-N	212.333	3.666	30	40	BHEB	
C=CC[C@H](C#N)c1ccc(Br)cc1	71617816	GYDVJVWUUSCAPC-SNVBAGLBSA-N	236.112	3.632	30	40	BHEB	
CC(C)[C@]12CC[C@]3(C)C[C@H]1[C@@]1(C)O[C@@H]1C[C@H]23	104197402	FDYVYRJJVYBBOA-TVDPOAAXSA-N	220.356	3.626	30	40	BHEB	
Cc1ccc(Sc2ccc(C=NO)cc2)cc1	409244736	IAMRYFPTOJPOCX-UHFFFAOYSA-N	243.331	3.954	30	40	BHEB	
C=C[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21	4023097	MNWLUKWOQKIWCI-QPSCCSFWSA-N	218.340	3.857	30	40	BHEB	
C/C(=N\O)c1ccc(Oc2ccccc2)cc1	17301004	JUAZJCZQQVIGSY-RVDMUPIBSA-N	227.263	3.677	30	40	BHEB	
C=C(Cl)CCCCCCC(=O)OCC	2567427	WTFVYTWWPTXNDC-UHFFFAOYSA-N	218.724	3.643	30	40	BHEB	
C=C(C)Cc1cccc(Br)c1	2567451	XRRIYOZJCOYHBU-UHFFFAOYSA-N	211.102	3.568	30	40	BHEB	
N#CC1(c2ccc(Cl)cc2Cl)CCC1	34940478	DCJGOBFIZBXJSQ-UHFFFAOYSA-N	226.106	3.939	30	40	BHEB	
C=CCc1ccc(F)c(C(F)(F)F)c1	95631381	HNCHPXQRIVBVJU-UHFFFAOYSA-N	204.166	3.573	30	40	BHEB	
CC1CC(C#N)(COCC2CCCCC2)C1	218782842	AYQVFAVJKMFYHB-UHFFFAOYSA-N	221.344	3.523	30	40	BHEB	
N#C[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21	188855	SAEKWFLEYGZHHO-QMMMGPOBSA-N	230.698	3.765	30	40	BHEB	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](O)C(C)=C2C1	5029093	APWLDLGOYJHNIK-VHDGCEQUSA-N	220.356	3.840	30	40	BHEB	endogenous,in-man
Cc1ccc(C(=O)/C=C\c2ccco2)c(C)c1	17023068	LXMJCCGGGNVBFC-VURMDHGXSA-N	226.275	3.793	30	40	BHEB	
Cc1cc(OCC#N)c(Cl)c(C)c1Cl	217374142	DIHUEFBGXOTXPL-UHFFFAOYSA-N	230.094	3.513	30	40	BHEB	
CC(C)=CC(=O)C[C@@]1(C)CC[C@@H](c2ccoc2)O1	1567080	QQYXBLIHHIHFCW-LSDHHAIUSA-N	248.322	3.815	30	40	BHEB	biogenic,in-vitro
N#Cc1ccc(CCc2ccc(Cl)cc2)cc1	1662358	WLOMDOBWKSANPT-UHFFFAOYSA-N	241.721	3.997	30	40	BHEB	
N#Cc1ccc(-c2cncc3ccccc23)cc1	6757532	DHNLXQLVANSLJK-UHFFFAOYSA-N	230.270	3.773	30	40	BHEB	
Cc1ccc(N/N=N\c2ccccc2C#N)cc1	16954575	JBYQALHCQIQSFW-UHFFFAOYSA-N	236.278	3.978	30	40	BHEB	
O=C1CCc2ccccc2[C@@H]1/C=N/c1ccccc1	100361086	HMSHNVIAJRJBGE-IQFISFIMSA-N	249.313	3.688	30	40	BHEB	
C=CCCC(=O)c1ccc(C(F)(F)F)cc1	136753771	QIBCEWBPIZGQTG-UHFFFAOYSA-N	228.213	3.854	30	40	BHEB	
C#Cc1cccc(OCc2ccc(C)c(C)c2)c1	199775015	OKJHSAVNTACWRN-UHFFFAOYSA-N	236.314	3.864	30	40	BHEB	
Cc1cc(C)cc(N/C=C/C(=O)C(C)(C)C)c1	409104172	GDHZPTIQSVNWHG-VOTSOKGWSA-N	231.339	3.844	30	40	BHEB	
O=C1/C(=C\c2ccccc2)Cc2ccccc21	1043185	ITHXOKQJEXLMKO-UVTDQMKNSA-N	220.271	3.509	30	40	BHEB	
C=C(CC)[C@H]1CCCCN1C(=O)OC(C)(C)C	72208017	CVSQWRJIKZMXCV-GFCCVEGCSA-N	239.359	3.742	30	40	BHEB	
c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1	5070684	SSDCHTLKIYIHOL-UHFFFAOYSA-N	242.326	3.685	30	40	BHEB	
Cc1ccc(/C=C2/CCCCC2=O)cc1	31829799	ZMOQPFKSFJYXDN-RAXLEYEMSA-N	200.281	3.522	30	40	BHEB	
Fc1ccc(C(F)(F)F)c(CC(F)(F)F)c1	66330481	PJMABSXZRNRSPU-UHFFFAOYSA-N	246.125	3.949	30	40	BHEB	
C=CCCCOc1ccccc1Br	82719813	RCPICTGVZZMBOZ-UHFFFAOYSA-N	241.128	3.794	30	40	BHEB	
CCCCCCCC/C=C\[C@H]1CCC(=O)O1	43068431	QTGIYXFCSKXKMO-XPSMFNQNSA-N	224.344	3.999	30	40	BHEB	
CCCC[C@@H](O)C#Cc1ccc(Cl)c(C)c1	95631711	WJKCRKZIMOJRQL-CYBMUJFWSA-N	236.742	3.551	30	40	BHEB	
CCCCCCCC(=O)O[C@@H](C)CC	2045879	YLQZZVGQNWNEFP-NSHDSACASA-N	200.322	3.689	30	40	BHEB	
CCOc1ccccc1/N=C\c1ccccc1O	16951227	VDAGZXHWTUAWMX-WJDWOHSUSA-N	241.290	3.542	30	40	BHEB	
Cc1ccccc1/N=C/c1ccc(N(C)C)cc1	16970553	CHVTVWWPOOMSEF-SFQUDFHCSA-N	238.334	3.812	30	40	BHEB	
CCN(CC)CC#Cc1ccc(C(C)(C)C)cc1	95631498	TZJAGAIVYQLIBO-UHFFFAOYSA-N	243.394	3.677	30	40	BHEB	
C#Cc1cccc(OCc2cccc(F)c2F)c1	199731679	JJSOFNVJAOETLO-UHFFFAOYSA-N	244.240	3.525	30	40	BHEB	
[O-]/[N+](=C\c1cccs1)c1ccc(Cl)cc1	3265675	QUDLBMWNRBKHOO-JYRVWZFOSA-N	237.711	3.662	30	40	BHEB	
CC/C(=N\O)[C@@H]1C[C@@H](C(C)C)CC=C1C	100735748	GWZZSXIPTKSSME-NSILYDBFSA-N	209.333	3.855	30	40	BHEB	
C[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12C[C@H]1O[C@]31C	100873215	HZRFVTRTTXBHSE-WKKWAXIPSA-N	220.356	3.626	30	40	BHEB	
C=CCn1c(C#N)ccc1CC1CCCCC1	226024156	XYYNIFMFDFRQLW-UHFFFAOYSA-N	228.339	3.669	30	40	BHEB	
C=C(Cl)CCc1cccc(F)c1F	710656676	WIKYVIKPKINIPG-UHFFFAOYSA-N	202.631	3.650	30	40	BHEB	
C=CC[C@@H](C#Cc1ccc(C)cc1)N(CC)CC	2288888	ONPRFAGFWVXEOK-KRWDZBQOSA-N	241.378	3.633	30	40	BHEB	
CCC[C@@H](C)/C=N/c1ccccc1C(=O)OC	100281899	DLMYZQZLWRLQNN-HGLKBHAMSA-N	233.311	3.612	30	40	BHEB	
O=C[C@@H]1CCC[C@@H](c2ccccc2)CC1	521401630	XXWXMGTZEJWPGT-TZMCWYRMSA-N	202.297	3.549	30	40	BHEB	
C=C1CC/C=C(/C(=O)O)CC[C@H]2[C@@H]1CC2(C)C	1651675	NXPSZVSYBXSYPZ-YCBFNFSOSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
Cc1cccc(/N=C/c2ccc(N(C)C)cc2)c1	2160331	OGQXRISMZHIJLV-SFQUDFHCSA-N	238.334	3.812	30	40	BHEB	
Cc1ccc(C)c(-n2c(C)cc(C#N)c2C)c1	32014849	OSMZXHQURXSDIH-UHFFFAOYSA-N	224.307	3.583	30	40	BHEB	
CCCCCCCc1cc(O)c(C)cc1O	59608660	RJITWYHQYVDBGW-UHFFFAOYSA-N	222.328	3.919	30	40	BHEB	
N#CCCCCCOc1ccc(Cl)cc1F	95734188	RLJFYZNLEDTEDV-UHFFFAOYSA-N	241.693	3.942	30	40	BHEB	
CCCCCCCC(C)(C)C(=O)OCC	101105896	ZTTMCPHTRBZLKY-UHFFFAOYSA-N	214.349	3.936	30	40	BHEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1cccc(F)c1	95632439	KCZRXUZCXHSAFA-ZBFHGGJFSA-N	248.341	3.755	30	40	BHEB	
C[C@H]1CC[P@@+](C)(Cc2ccccc2)C1	104272508	MAZRHLSJOVXBDG-GXTWGEPZSA-N	207.277	3.874	30	40	BHEB	
CC1(C)OB(/C2=C\CCCCCC2)OC1(C)C	169747382	BIQJRRXWPUZKCQ-BENRWUELSA-N	236.164	3.898	30	40	BHEB	
CC(C)CCc1ccc(C#N)n1C(C)C	226025032	RGQKZVRFSYXMMM-UHFFFAOYSA-N	204.317	3.529	30	40	BHEB	
Cc1cc(/C=N/c2cccc(F)c2)c(C)n1C	408790886	UGAUZDZMKBYYBL-CXUHLZMHSA-N	230.286	3.532	30	40	BHEB	
C=C1[C@H]2CO[C@H](CC(C)C)[C@H]1[C@@H]1[C@@H](C2)C1(C)C	100742602	RDIORAKXEXLFKD-ZSAUSMIDSA-N	234.383	3.896	30	40	BHEB	biogenic
Cc1ccc2[nH]c3ccc(C#N)cc3c2c1	238493495	PLRXIADOLXRWGL-UHFFFAOYSA-N	206.248	3.501	30	40	BHEB	
Cc1ccc(Cl)cc1-c1ccc(C#N)o1	49816484	ICTWKQRUSKVZTP-UHFFFAOYSA-N	217.655	3.780	30	40	BHEB	
CCCCCCCCCCCCCOC(O)O	604940599	SQRIMWBWXIVKPE-UHFFFAOYSA-N	246.391	3.582	30	40	BHEB	
CCN(/C=N/c1ccc(Cl)cc1C)CC	1566709	MSMFCPKZVDJOPJ-NTEUORMPSA-N	224.735	3.650	30	40	BHEB	
O=C1C=C(Sc2ccc(Cl)cc2)CC1	38700979	YURBTZLDQHXNIU-UHFFFAOYSA-N	224.712	3.679	30	40	BHEB	
CCCCCCCOc1ccc(CO)cc1	100021137	BMLPPYPVKNUKFX-UHFFFAOYSA-N	222.328	3.528	30	40	BHEB	
C=C(C)Cc1ccc(OC(F)(F)F)cc1	220727679	XPFGGDLOTDDUDA-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
Cc1ccc(/C=C2/CCCC/C2=N\O)cc1	8656145	DYMYTHAULUTHEV-FZQUVCEYSA-N	215.296	3.783	30	40	BHEB	
C[C@H](SCCCC#N)c1ccc(C#N)cc1	190949101	AGKKCEIMVOPNMC-NSHDSACASA-N	230.336	3.656	30	40	BHEB	
Cc1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1	397077	RQIZVXIIBUGSMU-IAGOWNOFSA-N	246.313	3.910	30	40	BHEB	
CCOc1cc(/C=N/c2ccccc2)ccc1O	575670	JJWXUWIOSHFSPA-LFIBNONCSA-N	241.290	3.542	30	40	BHEB	
CC(C)c1ccc(/C=N/N2CCCCC2)cc1	3300984	VKXSKOQKNQJWTA-FOWTUZBSSA-N	230.355	3.630	30	40	BHEB	
N#CC(C#N)C1(Cc2ccccc2)CCCCC1	4419845	ZLTSEFGOXXACIG-UHFFFAOYSA-N	238.334	3.843	30	40	BHEB	
CCCCCCCCn1sc(Cl)cc1=O	22054796	PTMXFIUOGSODQW-UHFFFAOYSA-N	247.791	3.924	30	40	BHEB	in-vitro
Cc1ccc(/C=C2/Nc3ccccc3C2=O)cc1	100251152	LSSJMZKOASZVNW-XNTDXEJSSA-N	235.286	3.644	30	40	BHEB	
O=C1C=C/C(=N\c2ccccc2)c2ccccc21	104250318	QLVZBXFOEUEIOZ-BMRADRMJSA-N	233.270	3.560	30	40	BHEB	
C=C(Cl)Cc1cccc(Br)c1	2567448	YJPMLHDXMXSWSG-UHFFFAOYSA-N	231.520	3.744	30	40	BHEB	
Cc1cc(Cl)c2ncc(C#N)c(Cl)c2c1	19436417	BVAXVQNFACGCFY-UHFFFAOYSA-N	237.089	3.722	30	40	BHEB	in-vitro
CCCN(CC#Cc1cccc(Cl)c1)CCC	95631793	ZVHWCXQUDLKDPO-UHFFFAOYSA-N	249.785	3.814	30	40	BHEB	
N#Cc1cncc(-c2ccccc2Cl)c1Cl	96510548	GFPAAQNGIUYUDF-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
CCCCCCC[C@H](C)C(=O)OCC	101105911	HFFUKCKNIXPBOV-NSHDSACASA-N	200.322	3.546	30	40	BHEB	
CCCCCCCCC[C@H]1CCC(=O)O1	103837124	JKAJPOOMLFHWAY-LBPRGKRZSA-N	212.333	3.833	30	40	BHEB	
CC[C@@H](C)n1c(C#N)cc(N)c1CCC(C)C	225852526	KPDBTRXWFOCCFM-LLVKDONJSA-N	233.359	3.502	30	40	BHEB	
CSc1nc(C)cc(-c2ccccc2)c1C#N	348729	XJOZAPDWTIVYHT-UHFFFAOYSA-N	240.331	3.651	30	40	BHEB	
C=CCN[C@H](Cc1ccccc1)c1ccccc1	5852526	VAGCQWXSDKUDEY-QGZVFWFLSA-N	237.346	3.746	30	40	BHEB	
C=CCc1ccc(OCCC)c(Cl)c1	95732246	ONDRNVGOMQLYGG-UHFFFAOYSA-N	210.704	3.857	30	40	BHEB	
ON=C/C(=C(\Cl)C(F)(F)F)c1ccccc1	257350781	ADLJYFYSDNWAMU-HZKWKUAXSA-N	249.619	3.659	30	40	BHEB	
N#Cc1ccc(-c2cnc3ccccc3c2)cc1	6757477	JCIDLGRBJZTYQR-UHFFFAOYSA-N	230.270	3.773	30	40	BHEB	
Cc1ccc(C#Cc2cccc(F)c2)cc1	95632449	FPGHSMCRXQXVQC-UHFFFAOYSA-N	210.251	3.534	30	40	BHEB	
C/N=C1\CC(SC)=C1c1ccc(C)cc1	101489363	IKUJGDWEHZXUNZ-SDNWHVSQSA-N	217.337	3.544	30	40	BHEB	
CC(C)=CC(=O)c1cccc(C)c1Cl	169159296	XMRDAARXQWWDPP-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
C=CCCCCN[C@H](C)c1ccccc1	199531959	UMUQFFFTUZWKQI-CYBMUJFWSA-N	203.329	3.694	30	40	BHEB	
CCCCCC[C@@H](/C=N/O)[C@](C)(O)CCC	5782713	FWDMPPJLAFGVPE-OLUBVHAASA-N	229.364	3.584	30	40	BHEB	
N#CC1(Nc2ccc(Cl)cc2)CCCCC1	19909924	AMVBMGORRGNMSN-UHFFFAOYSA-N	234.730	3.978	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(C)ccc1C	95633546	GDGNFSHZMRYVNG-CXAGYDPISA-N	244.378	3.842	30	40	BHEB	
Cc1ccc(OC/C=C/c2cccc(C#N)c2)cc1	1556272	GRGVTKJYRZFDDC-ZZXKWVIFSA-N	249.313	3.959	30	40	BHEB	
Cc1cc(F)ccc1NCc1cccc(C#N)c1	19961072	LLXGTNPRSOJPRY-UHFFFAOYSA-N	240.281	3.618	30	40	BHEB	in-vitro
CCOc1ccccc1N/C=C1/CCCCC1=O	101458139	DCIIRSHQOJWXFK-QXMHVHEDSA-N	245.322	3.524	30	40	BHEB	
N#CCc1ccc(Sc2ccccc2)cc1	1675838	PYKKCPQFYNZYOB-UHFFFAOYSA-N	225.316	3.904	30	40	BHEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cccc(C)c1C	95632016	DMKMEVHMJUPQGE-GUYCJALGSA-N	244.378	3.842	30	40	BHEB	
N#Cc1cncc(-c2cccc(Cl)c2)c1Cl	96510549	NDQGZQWRZNWPIC-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
N#CC1(c2cc(Cl)cc(C(F)(F)F)c2)CC1	260069523	AWAGIUWEHIEUBG-UHFFFAOYSA-N	245.631	3.914	30	40	BHEB	
Cc1c(Cl)cccc1-c1ccc(C#N)o1	5015722	XYZXJPDEQABPAS-UHFFFAOYSA-N	217.655	3.780	30	40	BHEB	
C=C1CC/C=C(/C(=O)O)CC[C@H]2[C@H]1CC2(C)C	13383764	NXPSZVSYBXSYPZ-NHFJXKHHSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
N#Cc1ccc(C(=O)CCC2CCCC2)cc1F	575361972	WUIWCTKHXYJYDJ-UHFFFAOYSA-N	245.297	3.850	30	40	BHEB	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1CC2(C)C	5224268	NVEQFIOZRFFVFW-ABHRYQDASA-N	220.356	3.936	30	40	BHEB	endogenous,in-man
CC(C)S/C(S)=N/c1ccc(F)cc1	5732982	LDVIXPCTMASCDT-UHFFFAOYSA-N	229.345	3.885	30	40	BHEB	
Cc1nc(CSc2ccccc2C#N)cs1	76023190	ODDVSBIWBZRDOL-UHFFFAOYSA-N	246.360	3.616	30	40	BHEB	
C[C@H]1CCC/C(=C/Nc2cccc(F)c2)C1=O	4690367	QLFRNAPNDQUPIH-RGAIUGGKSA-N	233.286	3.511	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1cccc(F)c1	57435465	WHGIJXPQHXGOHI-MDZDMXLPSA-N	226.250	3.722	30	40	BHEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(F)cc1	95632477	SYDGFOIYQTYHLN-GDBMZVCRSA-N	248.341	3.755	30	40	BHEB	
CCCCCCCn1ncc2ccc(N)cc21	59402228	ZELJTAOVPVFMRQ-UHFFFAOYSA-N	231.343	3.589	30	40	BHEB	
C=C(Br)Cc1cccc(F)c1C	71795188	ZFNDRNDRLICGAR-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
N#Cc1ccc(CSc2ccccc2)cc1	19847531	KUZORYBBQNJOLG-UHFFFAOYSA-N	225.316	3.851	30	40	BHEB	
C/C=C/C(=O)c1cc(Cl)ccc1Cl	232561122	OFMYZCBISWRTCS-NSCUHMNNSA-N	215.079	3.752	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(F)cc1C	95632293	MMCIAHKNVIIBMB-WBMJQRKESA-N	248.341	3.673	30	40	BHEB	
CCC/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210145	FJOZLLJPAOSRCU-OVQZSQTJSA-N	206.329	3.738	30	40	BHEB	
Cc1cccc(N/C=C/C(=O)c2ccco2)c1C	409179227	PZPRPFKSGIOIKT-CMDGGOBGSA-N	241.290	3.705	30	40	BHEB	
O=C1CCCC2=C1Cc1c(ccc3ccccc13)N2	108113	VPGGYPDMFYRNAC-UHFFFAOYSA-N	249.313	3.815	30	40	BHEB	
C=C[C@](C)(CCC=C(C)C)OC(=O)C(C)C	2041270	JZIARAQCPRDGAC-CQSZACIVSA-N	224.344	3.877	30	40	BHEB	endogenous,in-man
COc1ccccc1/C=N/c1ccccc1C	3100036	SKBNGBHZBQCKBP-LFIBNONCSA-N	225.291	3.754	30	40	BHEB	
Cc1ccccc1/C=C\C(=O)c1ccccc1	8655280	JTDWYVCDAANOSR-QXMHVHEDSA-N	222.287	3.891	30	40	BHEB	
Cc1ccc(C(=O)/C=C/c2sccc2C)o1	71977225	PTXCEWISCFLRCT-GQCTYLIASA-N	232.304	3.854	30	40	BHEB	
C=CCc1cc(F)ccc1OCC(C)C	95732124	WIWPFBNAGYKWJE-UHFFFAOYSA-N	208.276	3.589	30	40	BHEB	
CC(C)=CC(=O)c1ccc(Cl)cc1C	232562466	LUNFDQJBWTZMJA-UHFFFAOYSA-N	208.688	3.797	30	40	BHEB	
Cc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1	18010797	ZTFAOAOMPKRDSY-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(F)cc1	95632478	SYDGFOIYQTYHLN-GOEBONIOSA-N	248.341	3.755	30	40	BHEB	
C=C(Br)Cc1ccc(C)s1	96543371	VHMQBYGRFANOPL-UHFFFAOYSA-N	217.131	3.508	30	40	BHEB	
Cc1ccc(N/C=C2/CCC[C@H](C)C2=O)c(C)c1	409181900	GKYHMBBOVOBZNH-GVIGZQTCSA-N	243.350	3.988	30	40	BHEB	
Cn1c(C#Cc2ccccc2)cc2ccccc21	5337969	BAYDLIVGFQBUSS-UHFFFAOYSA-N	231.298	3.578	30	40	BHEB	
Cc1ccc(/C=C2/CCCCCC2=O)cc1	31872607	FNGWXRFKXATYSZ-KAMYIIQDSA-N	214.308	3.912	30	40	BHEB	
CCCCCCCCOc1ccc(C(=N)N)cc1	2024134	LHUCFDLLMCMFBK-UHFFFAOYSA-N	248.370	3.710	30	40	BHEB	
C#C[C@H]1C[C@H](c2ccccc2)N(c2ccccc2)O1	5287008	UZCYRRIWVSZKOX-DLBZAZTESA-N	249.313	3.571	30	40	BHEB	
Cc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1	5560536	JSHGDWYWDFXERD-XFPDNBNNSA-N	230.355	3.592	30	40	BHEB	
C=CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1	34464148	ZRXZARIDOWOPFF-ZDUSSCGKSA-N	247.338	3.829	30	40	BHEB	
C[C@H](C#N)SC12CC3CC(CC(C3)C1)C2	40467397	JJCFNZONEZUUGK-HIVKSXORSA-N	221.369	3.600	30	40	BHEB	
Cc1cc(C#Cc2cccc(N)c2)ccc1Cl	95631702	IRPIHHHUFKRRAU-UHFFFAOYSA-N	241.721	3.630	30	40	BHEB	
CC(C)[C@H]1C[C@](CC#N)(c2ccccc2)CCO1	548962	JKIHFQQSJHYZMT-HZPDHXFCSA-N	243.350	3.673	30	40	BHEB	
C#Cc1ccc(OCCCCCC)cc1	2555796	KBIJVGKRGIADQH-UHFFFAOYSA-N	202.297	3.627	30	40	BHEB	
N#CCc1nc(-c2cc3ccccc3o2)cs1	3351507	CMNZBWIIQAXJSO-UHFFFAOYSA-N	240.287	3.622	30	40	BHEB	
C=C(Br)Cc1ccc(C)cc1F	71795234	KJEBHZRADWLTPM-UHFFFAOYSA-N	229.092	3.585	30	40	BHEB	
O=C(/C=C/c1ccccc1)c1cc(F)ccc1F	78280923	WDLARRRQGZDHNR-RMKNXTFCSA-N	244.240	3.861	30	40	BHEB	
O/N=C(/C=Cc1ccccc1)c1ccccc1	2049241009	IXQYPXRYRSEMAA-OTDICCAOSA-N	223.275	3.578	30	40	BHEB	
Cc1ccc(/N=C/c2ccccc2C)c(O)c1	298322	FADHMUOVAQGCPW-MHWRWJLKSA-N	225.291	3.760	30	40	BHEB	
C[C@H](/N=C/c1ccccc1O)c1ccccc1	17837189	KXFHUWSZKOXLFW-JASJWYONSA-N	225.291	3.572	30	40	BHEB	
Cc1cc(C#N)c(C)n1-c1ccccc1Cl	32015969	GHSJGKODFRZJQO-UHFFFAOYSA-N	230.698	3.619	30	40	BHEB	
O/N=C(/c1ccccc1)c1ccc(Cl)cc1	100349467	NIMKUYDSEKAHMG-SQFISAMPSA-N	231.682	3.567	30	40	BHEB	
COc1ccc(Oc2ccc(CC#N)cc2)cc1	72412541	RWPONMHAVSXMPO-UHFFFAOYSA-N	239.274	3.554	30	40	BHEB	
CCCCCCCCCCCN[C@H](C)C(=O)O	100921983	GPUFWLRRHPFFDL-CYBMUJFWSA-N	243.391	3.580	30	40	BHEB	
C/C=C/C(=O)c1cccc(C(C)(C)C)c1	308801706	LLEAIZOXSROLSJ-FNORWQNLSA-N	202.297	3.743	30	40	BHEB	
C/C(=C/C(=O)c1ccccc1)c1ccccc1	100061384	PLELHVCQAULGBH-SEYXRHQNSA-N	222.287	3.973	30	40	BHEB	
Cc1cc(Cl)ccc1C#C[Si](C)(C)C	238508951	OAXRNWDBJZLZCX-UHFFFAOYSA-N	222.791	3.877	30	40	BHEB	
C[C@H]1CC2=C(C[C@@H]1C=O)C(C)(C)CCC2	3881418	ORVRECGZBNGLRG-CMPLNLGQSA-N	206.329	3.738	30	40	BHEB	biogenic
Fc1ccc(OC(F)(F)F)cc1C(F)(F)F	95215501	DQIYYUNIGHKJQR-UHFFFAOYSA-N	248.097	3.743	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cccc(C)c1C	95632015	DMKMEVHMJUPQGE-DYVFJYSZSA-N	244.378	3.842	30	40	BHEB	
N#Cc1cccc(OCc2cccc(Cl)c2)c1	11801336	XMTFQSIFXVEOHI-UHFFFAOYSA-N	243.693	3.791	30	40	BHEB	
CCCCCCCC(=O)Nc1ccc(N)cc1C	59082175	REMMZGXCIJOUGS-UHFFFAOYSA-N	248.370	3.876	30	40	BHEB	
CCCCCCCCCCCCNCC(=O)O	59608861	LNPHVNNRZGCOBK-UHFFFAOYSA-N	243.391	3.582	30	40	BHEB	
CC(C)Cc1ccc([C@@](C)(F)C#N)cc1	98174933	SWFXISGFNZTIJA-ZDUSSCGKSA-N	205.276	3.593	30	40	BHEB	
COc1ccc(OC)c(/N=C\c2cccs2)c1	100225732	YURFKPBYJIMEQZ-ZROIWOOFSA-N	247.319	3.516	30	40	BHEB	
N#Cc1cc2ccc(Br)cc2s1	40566684	FTEMXAFPAPECGA-UHFFFAOYSA-N	238.109	3.535	30	40	BHEB	in-vitro
COc1ccc(C#Cc2ccc(C)cc2)cc1F	95632223	JTYPMVUXVYOIEZ-UHFFFAOYSA-N	240.277	3.543	30	40	BHEB	
C#Cc1cccc(N[C@H](C)c2ccccc2)c1	19876863	RFZZJKDUQJFVFQ-CYBMUJFWSA-N	221.303	3.841	30	40	BHEB	
COc1cccc(/C=C/C(=O)c2cccs2)c1	32101707	PLNHKLDOBSNKKS-BQYQJAHWSA-N	244.315	3.653	30	40	BHEB	
CCCCC[C@H](O)C#Cc1ccc(Cl)cc1	95631817	PZLRLBHDMLPQDE-AWEZNQCLSA-N	236.742	3.633	30	40	BHEB	
N#CC1(c2ccccc2)C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]2C1	100436551	KVEMZPFNGPOOJT-LELATDSJSA-N	235.330	3.680	30	40	BHEB	
CC[N+](/C=C/C(=O)c1ccc(C)cc1)(CC)CC	3126045	SWYIQRZBRFAHMA-OUKQBFOZSA-N	246.374	3.568	30	40	BHEB	
C/C(=N\Nc1ccccc1Cl)c1ccc[nH]1	57407865	MZXIWTAIQRSZNN-OQLLNIDSSA-N	233.702	3.504	30	40	BHEB	
C=C(C)C(=O)c1ccc(SCC)cc1	83265745	MKJBKMGMMUZOBZ-UHFFFAOYSA-N	206.310	3.557	30	40	BHEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(C)c(C)c1	95633592	SYHQCDGBFJAEOF-SUMWQHHRSA-N	244.378	3.842	30	40	BHEB	
CCCCCCCC(=O)N(CCC)CCC	1615202	HJNCQWHXNDOFCC-UHFFFAOYSA-N	227.392	3.996	30	40	BHEB	
Cc1cc(C)c([C@@H](C=O)c2ccccc2)c(C)c1	2041876	DBEXLSHHSUPRSA-INIZCTEOSA-N	238.330	3.943	30	40	BHEB	
CCCC/N=C(\O[C@@H]1C=CCCC1)SC	17221424	PNUUUXUAKXGWCV-GXZRWPEMSA-N	227.373	3.631	30	40	BHEB	
C#Cc1cccc(N[C@@H]2CCCC[C@H]2C)c1	19876827	KFQGCLGPUOOOBH-IUODEOHRSA-N	213.324	3.659	30	40	BHEB	
CC(C)=CC(=O)c1cc(F)cc(Cl)c1	307539739	ZAWWAEXJAFUEEC-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB	
Cc1cccc(C(=O)/C=C/c2ccccc2)c1	39414285	VIPDWZPCYZHLAC-ZHACJKMWSA-N	222.287	3.891	30	40	BHEB	
Cc1ccc(C#Cc2ccccc2)c(C)c1	95633506	SDIAWMORWPJIRX-UHFFFAOYSA-N	206.288	3.703	30	40	BHEB	
N#Cc1c(-c2ccccc2)ncc2ccccc12	98175200	OQIJUTBMIJZXBC-UHFFFAOYSA-N	230.270	3.773	30	40	BHEB	
Cc1ccc(-c2ccc(/C=N/O)o2)cc1Cl	20154456	AMMICQISVHLQLG-VGOFMYFVSA-N	235.670	3.717	30	40	BHEB	
CCCCCCCC(=O)NCc1cccs1	97941746	HFSWXLSOAUQOBG-UHFFFAOYSA-N	239.384	3.725	30	40	BHEB	
CCCCCCCCSCCSC(=N)N	97966189	PWHVAWKGVACINA-UHFFFAOYSA-N	248.461	3.707	30	40	BHEB	
CCCC/C=C1\CC[C@H](CN2CCCCC2)C1=O	1625820	XDSHLOYFEPHWBJ-UJMHRVFCSA-N	249.398	3.568	30	40	BHEB	
C=CC[C@@H](O)c1ccc(CCCC)cc1	95731518	KYRVLMWZIGILIL-CQSZACIVSA-N	204.313	3.639	30	40	BHEB	
Cc1ccc(/N=C\c2ccccc2O)cc1C	101929616	UMZBCFICQFILIB-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
Cc1ccccc1N/N=C1/C=Nc2ccccc21	107422869	SNHXTZDNRFTUAZ-SDXDJHTJSA-N	235.290	3.527	30	40	BHEB	
C[C@@H]1CCN(CCCCC#N)[C@@H](c2ccco2)C1	110642780	PGNDDXXMKVKLAB-ZIAGYGMSSA-N	246.354	3.746	30	40	BHEB	
C=CCCOc1ccc(Br)cc1F	303857783	VZMKHXGHUNSBNZ-UHFFFAOYSA-N	245.091	3.543	30	40	BHEB	
C[C@H]1CCC[C@H](C)N1/N=C/C=C/c1ccccc1	5518242	DLIBEFFCZLWBOP-VHISBPPDSA-N	242.366	3.949	30	40	BHEB	
CCCCCCCC(=O)c1cc(O)ccc1O	101005012	UVAFQENBAUNGJG-UHFFFAOYSA-N	236.311	3.641	30	40	BHEB	
C=CCCOc1cc(F)ccc1Br	149669419	UTTKHQRHRUYZCN-UHFFFAOYSA-N	245.091	3.543	30	40	BHEB	
CCS/C(=N\c1ccccc1)SC	17287466	VHHYZVXKUOICQW-KHPPLWFESA-N	211.355	3.790	30	40	BHEB	
Cc1ccc(C)c(Nc2ccc(N)cc2C#N)c1	20135086	UYTRVPVOFROCRU-UHFFFAOYSA-N	237.306	3.501	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(C)c(C)c1	95633591	SYHQCDGBFJAEOF-CXAGYDPISA-N	244.378	3.842	30	40	BHEB	
Cc1ccc(Cl)cc1/N=C/c1cccn1C	409094701	FKNPMOYRSPGQDV-OQLLNIDSSA-N	232.714	3.738	30	40	BHEB	
CCCCCCCCCC(=O)N(CC)CC	1733482	OOYRLFIIUVBZSY-UHFFFAOYSA-N	227.392	3.996	30	40	BHEB	
CC/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C	4701447	SXFVEWCGZCOGMN-IRVUEHAHSA-N	209.333	3.689	30	40	BHEB	
O=C(/C=C\c1ccccc1)c1cccs1	17378573	DDNPADUKGZMCHV-HJWRWDBZSA-N	214.289	3.644	30	40	BHEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(C)cc1C	95633502	XTCTWFHECLYFIO-DYVFJYSZSA-N	244.378	3.842	30	40	BHEB	
N#Cc1cncc(-c2ccc(Cl)cc2)c1Cl	96510528	LZAJCOGZUKLPMS-UHFFFAOYSA-N	249.100	3.927	30	40	BHEB	
N#Cc1c(Cl)cc(-c2ccccc2)nc1S	67172702	RHDGKDNSBKNCMB-UHFFFAOYSA-N	246.722	3.562	30	40	BHEB	
Cc1cccc(N/C=C/C(=O)c2ccccc2)c1	4688129	LTBVSOCTICIKMT-ZHACJKMWSA-N	237.302	3.804	30	40	BHEB	
Cc1ccccc1/C=N\N=C/c1ccccc1C	16952568	NCVDVHCGHMDCSY-WHYMJUELSA-N	236.318	3.756	30	40	BHEB	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H](C3(C)C)[C@]21C	104781608	UGVIZCBJCSXBCJ-OBEQPXDXSA-N	218.340	3.594	30	40	BHEB	biogenic,in-vitro
CC(C)=CC(=O)c1c(C)cc(C)cc1C	169159834	WYDXRBHQQRMGTL-UHFFFAOYSA-N	202.297	3.761	30	40	BHEB	
CCCCCCCc1ccc([C@@H](C)NN)cc1	199537161	XDZPVKJDSOKCIC-CYBMUJFWSA-N	234.387	3.724	30	40	BHEB	
CCCCCCCCCCNCCS	1736661	WOWHRXFAFVDNAP-UHFFFAOYSA-N	217.422	3.647	30	40	BHEB	
O=C1CCCCC/C1=C\Nc1cccc(F)c1	6882508	HMONNKBSNCCGIH-ZHACJKMWSA-N	233.286	3.655	30	40	BHEB	
N#CCCCCCOc1ccc(F)c(Cl)c1	95734016	PKCOPJROEILISY-UHFFFAOYSA-N	241.693	3.942	30	40	BHEB	
CC(=O)/C=C/C=C(\C)[C@H]1C[C@@H](C)C1(C)C	104368105	ZVDLDMGPRHGZMN-CUINORSZSA-N	206.329	3.760	30	40	BHEB	
CC(C)=NNc1nc(-c2ccc(F)cc2)cs1	16138662	KYKDKGQKYFEAGC-UHFFFAOYSA-N	249.314	3.757	30	40	BHEB	
Cc1ccc(C#Cc2cc(F)cc(F)c2)cc1	95631903	PJXRVVYZMIKBND-UHFFFAOYSA-N	228.241	3.673	30	40	BHEB	
C=C[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21	4023099	MNWLUKWOQKIWCI-AJNGGQMLSA-N	218.340	3.857	30	40	BHEB	
O=C1CCCCC/C1=C\Nc1ccccc1F	6528728	BJFROSPIFNHLBS-ZHACJKMWSA-N	233.286	3.655	30	40	BHEB	
Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1	100007145	WQCATVVBVTULPD-RIYZIHGNSA-N	231.320	3.821	30	40	BHEB	
C=C(C)[C@H]1CCC(C)=C1CC/C(C)=N/O	100740906	VFPXOSMLLKRTKH-SLQMCABGSA-N	207.317	3.919	30	40	BHEB	biogenic
N#Cc1cncc(Oc2cccc3ccccc23)c1	685937530	JCXPVBMUMYGJLA-UHFFFAOYSA-N	246.269	3.899	30	40	BHEB	
CC(=O)/C=C/C[C@H]1[C@H]2CC[C@H](C2)C1(C)C	4025943	PMWMFQBVQIZNOD-VTYAVTIVSA-N	206.329	3.594	30	40	BHEB	biogenic
C/C=C/C=N/Nc1nc(-c2ccccc2)cs1	4475385	ASLYXEQNVBYABU-DEAVOCJISA-N	243.335	3.784	30	40	BHEB	
C[C@@H]1Cc2ccccc2N1Cc1ccc(C#N)cc1	8119036	CPLZJUNAKJNOOL-CYBMUJFWSA-N	248.329	3.509	30	40	BHEB	
Cc1[nH]c2ccccc2c1/C=C1/CCCC1=O	12403045	VUGWFXXQTWEDKO-LUAWRHEFSA-N	225.291	3.613	30	40	BHEB	
C/C(=N/N=C(\C)c1ccccc1)c1ccccc1	17860294	MOKMQSIJAHPSQX-SIJTWYJSSA-N	236.318	3.920	30	40	BHEB	
Cc1c(Cl)cccc1-c1ccc(/C=N/O)o1	20154464	XKJMDEXARIPPAI-VGOFMYFVSA-N	235.670	3.717	30	40	BHEB	
C=CCc1cc(F)cc(F)c1OCC(C)C	95732162	APLYEHCRAKQUIX-UHFFFAOYSA-N	226.266	3.728	30	40	BHEB	
Cc1ccc(C)c(/N=C\c2ccccc2O)c1	101439892	QPXQTGFTSHXDAJ-YBEGLDIGSA-N	225.291	3.760	30	40	BHEB	
CCOc1ccc(N/C=C/C(=O)C(C)(C)C)cc1	409101992	XKTZTUXPICECIY-ZHACJKMWSA-N	247.338	3.626	30	40	BHEB	
C=CCOc1ccc(Cl)cc1Br	1578073	OCVCVNIEKFRUBK-UHFFFAOYSA-N	247.519	3.667	30	40	BHEB	
CCCCCCCC1(C)O[C@H](C)[C@@H](C)O1	1689267	XWWFAOPTJQYYID-VXGBXAGGSA-N	214.349	3.887	30	40	BHEB	
C#CCOc1cc(Cl)cc(Cl)c1Cl	98175230	YHTPECIGORIPEH-UHFFFAOYSA-N	235.497	3.659	30	40	BHEB	
Oc1ccc(/C=N/c2ccccc2)cc1Cl	409217409	UIYCYGDUDUTBRM-OQLLNIDSSA-N	231.682	3.796	30	40	BHEB	
CCCCCCCCCCOC(=O)CC(C)=O	3158922	CLCYRHCSVWOLHG-UHFFFAOYSA-N	242.359	3.649	30	40	BHEB	
Cc1ccc(/C=[N+](\[O-])c2ccccc2C)cc1	5012685	ZFZWUIIJGQXHKQ-WJDWOHSUSA-N	225.291	3.564	30	40	BHEB	
Cn1cc(/C=N/c2ccccc2)c2ccccc21	5331228	GIOXBNFLDWJEHU-GZTJUZNOSA-N	234.302	3.929	30	40	BHEB	
Cc1ccc(/C=C\C(=O)c2ccccc2O)cc1	32263890	OOEWKJHFFYCQBM-KHPPLWFESA-N	238.286	3.597	30	40	BHEB	
C/C(=N\O)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1	1405824	DIRRYKFZMWOFDR-NCEVNFRTSA-N	217.312	3.764	30	40	BHEB	
O=C1CCCCC/C1=C\c1ccccc1	1651679	BQCRDGOBIZRDJH-ACCUITESSA-N	200.281	3.603	30	40	BHEB	
CCCCCCC[C@@]1(C)OCC[C@@H](C)O1	1678007	IZDNIVMSNOUNDM-OLZOCXBDSA-N	214.349	3.889	30	40	BHEB	
C(=N/C12CC3CC(CC(C3)C1)C2)\c1ccco1	3898725	PGBZTPBOAGQYBW-MHWRWJLKSA-N	229.323	3.667	30	40	BHEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccsc1	4947837	OFLBHABZJPTPGO-NTUHNPAUSA-N	246.291	3.715	30	40	BHEB	
C=C1/C=C\[C@H](C(C)C)CCC(=C)[C@H](O)CC1	100145280	OSSWBZXPRYZGRO-DNWYELSFSA-N	220.356	3.862	30	40	BHEB	
O/N=C\C(=C(/Cl)C(F)(F)F)c1ccccc1	4695346	ADLJYFYSDNWAMU-PVKVHURSSA-N	249.619	3.659	30	40	BHEB	
CC/C(Cc1ccccc1)=N/Nc1ccncc1	28467741	JZQIXQNHHIFOIM-VKAVYKQESA-N	239.322	3.502	30	40	BHEB	
C=C(C)Cc1ccccc1C(OCC)OCC	43502385	UELQVNNAOGQQSW-UHFFFAOYSA-N	234.339	3.877	30	40	BHEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(F)cc1	95632480	SYDGFOIYQTYHLN-HOCLYGCPSA-N	248.341	3.755	30	40	BHEB	
Cc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)o1	66082	WMXCCXVRRROLFY-RIYZIHGNSA-N	244.250	3.555	30	40	BHEB	
C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@@]2(C)C1	4521740	WTOYNNBCKUYIKC-LALPHHSUSA-N	218.340	3.904	30	40	BHEB	endogenous,in-man
C=CCCS[C@H](C)c1nnc(CC(C)C)o1	95412920	RUAPLPRJVMJMSO-SNVBAGLBSA-N	240.372	3.638	30	40	BHEB	
CC(=O)c1sc2sc(C#N)c(C)c2c1C	125559	HNTUBBUWWQEURT-UHFFFAOYSA-N	235.333	3.654	30	40	BHEB	
CCCCCCCC[C@H]1OCC[C@H](C)O1	1584057	JQWKJFODSPRWDX-STQMWFEESA-N	214.349	3.889	30	40	BHEB	
Cc1ccccc1/C=C/C(=O)c1ccc(O)cc1	5128108	CFCIAXFIRGJVBG-DHZHZOJOSA-N	238.286	3.597	30	40	BHEB	
CCCCCC#Cc1ccc(OC)c(OC)c1	95726883	XGGPNSWAHDQFCQ-UHFFFAOYSA-N	232.323	3.636	30	40	BHEB	
Oc1ccc(/N=C\c2ccccc2Cl)cc1	100518891	UXMPGVPZJQOWAF-DHDCSXOGSA-N	231.682	3.796	30	40	BHEB	
CCCCCCCCC(=O)Nc1cc(C)on1	101038222	IJKDSMGDGGMNPG-UHFFFAOYSA-N	238.331	3.672	30	40	BHEB	
N#Cc1cc(-c2ccc(Cl)cc2Cl)no1	508168	QTPCVMQSRYOJKI-UHFFFAOYSA-N	239.061	3.520	30	40	BHEB	
C=C(Cl)Cc1cc(Cl)ccc1OC	43209527	WSYULSCOZZHGEM-UHFFFAOYSA-N	217.095	3.644	30	40	BHEB	
C[C@H]1Cc2ccccc2N1Cc1cccc(C#N)c1	16382070	DBLHEGBPYDMRAP-ZDUSSCGKSA-N	248.329	3.509	30	40	BHEB	
N#CCCCCCOc1ccc(F)c(F)c1F	95733859	ZMILBIBKMCVIAI-UHFFFAOYSA-N	243.228	3.567	30	40	BHEB	
C/C=C/C(=O)c1ccc2cc(OC)ccc2c1	95917126	MDAHFYAQSIDRGG-ONEGZZNKSA-N	226.275	3.607	30	40	BHEB	in-vitro
N#CC1(c2ccccc2F)CCCCC1	155771	NLLWMLADVNXWKT-UHFFFAOYSA-N	203.260	3.551	30	40	BHEB	
C=C(CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	72208063	ZFBBPZKYLVKJLF-GFCCVEGCSA-N	239.359	3.600	30	40	BHEB	
CCCCCCCC(=O)Nc1ccccc1C#N	100168453	OUJPXPAOFBPCOL-UHFFFAOYSA-N	244.338	3.857	30	40	BHEB	
O=C(/C=C/O)c1ccc(-c2ccccc2)cc1	101496829	HSKCBYJAYGRYPB-ZHACJKMWSA-N	224.259	3.608	30	40	BHEB	
C[C@H]1CC2=C(C[C@H]1C=O)C(C)(C)CCC2	3881420	ORVRECGZBNGLRG-JQWIXIFHSA-N	206.329	3.738	30	40	BHEB	biogenic
CCCCc1ccc(C#N)n1CCCC	226026778	WTTVVYWVXDXGMV-UHFFFAOYSA-N	204.317	3.502	30	40	BHEB	
CCCCCCCCCCCOC[C@H]1CO1	2379652	HNJSJLKMMRCGKX-AWEZNQCLSA-N	228.376	3.933	30	40	BHEB	
SC(c1ccccc1)c1ccccc1	5138972	ORKZATPRQQSLDT-UHFFFAOYSA-N	200.306	3.706	30	40	BHEB	in-vitro
CCCCC[C@@H](O)C#Cc1cccc(Cl)c1	95631779	PHCVEQHDXOUUIU-CQSZACIVSA-N	236.742	3.633	30	40	BHEB	
O/N=C/c1c(-c2ccccc2)[nH]c2ccccc12	102261242	SWWUGSPSMVQMPO-MHWRWJLKSA-N	236.274	3.643	30	40	BHEB	
C=C(C)c1c2c(cc3ccccc13)C[N+](C)(C)C2	975900	OGKGIOMSEFMGMG-UHFFFAOYSA-N	238.354	3.963	30	40	BHEB	
CCCCCCCOC(=O)Cc1ccccc1	1599182	MFCMCQJYPOAXCB-UHFFFAOYSA-N	234.339	3.743	30	40	BHEB	
O/N=C(\Nc1ccccc1)c1cccc(Cl)c1	4761267	ZCIQXJNJRXOWAT-UHFFFAOYSA-N	246.697	3.588	30	40	BHEB	
C[C@H](S)c1cccc(C(F)(F)F)c1	20476533	HLNVZONSYDSVSN-LURJTMIESA-N	206.232	3.696	30	40	BHEB	
CN(CC#C[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CCCCC1	100708760	KYXVRQBHMGRRGY-ARFHVFGLSA-N	245.410	3.691	30	40	BHEB	
C=C[C@@H](Oc1ccccc1C=O)c1ccccc1	107323	NUYYYZOCDVAYQT-OAHLLOKOSA-N	238.286	3.805	30	40	BHEB	
Cn1cccc1/C=N\c1ccc2ccccc2c1	409104117	DSVAUXOLIXAWOU-ATVHPVEESA-N	234.302	3.929	30	40	BHEB	
O=C1CCC/C1=C/Nc1ccc(F)c(Cl)c1	409184699	ZTQSBNMWBGOCIH-FPLPWBNLSA-N	239.677	3.528	30	40	BHEB	
C=C(C)CCCCc1ccc(OC)cc1	43502497	ZJTDRELLBBYUHM-UHFFFAOYSA-N	204.313	3.984	30	40	BHEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cccc(C)c1C	95632013	DMKMEVHMJUPQGE-CXAGYDPISA-N	244.378	3.842	30	40	BHEB	
COc1ccccc1/N=C/c1ccccc1C	65977	CITWOQHIYPUXRI-LFIBNONCSA-N	225.291	3.754	30	40	BHEB	
C=C(Cl)CCc1ccc(C(=O)OCC)cc1	2245369	KBXXSQSHNNSURN-UHFFFAOYSA-N	238.714	3.548	30	40	BHEB	
C=CCCC/C=C/CN1CCCCCC1	5377212	GQNBVXIYWGANKK-RMKNXTFCSA-N	207.361	3.775	30	40	BHEB	
Cc1ccc(C)c(C#Cc2ccccc2)c1	90196391	GNIPICDFYGBXDB-UHFFFAOYSA-N	206.288	3.703	30	40	BHEB	
CCCCCCCNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2	102403201	WPWKRTTVSJZWBF-MCIONIFRSA-N	237.387	3.509	30	40	BHEB	
CC1(C)[C@@H]2C[C@@H]3C(=CCC[C@H]3C#N)[C@@H]1C2	104134146	ZPHCMIMALZTMCP-LFSVMHDDSA-N	201.313	3.529	30	40	BHEB	
CCN(CC)/C(=N/C(C)(C)C)c1ccccc1	104210268	JEQSPUTVPPBMLA-JQIJEIRASA-N	232.371	3.574	30	40	BHEB	
CCCCCCCCC[C@H]1OC[C@H](C)O1	1874350	SJLDHKPBFAHHSI-STQMWFEESA-N	214.349	3.889	30	40	BHEB	endogenous,in-man
O=C(/C=C/c1ccccn1)c1ccc(Cl)cc1	4353087	JNQTUTAQTWGYEM-CMDGGOBGSA-N	243.693	3.631	30	40	BHEB	
C=CCCc1cccc(OC(F)(F)F)c1	95631373	RRELDAYZBRPAAL-UHFFFAOYSA-N	216.202	3.704	30	40	BHEB	
C=C(C)CP(=O)(OC(C)C)OC(C)C	98175083	BPPQRXQTGVSPHE-UHFFFAOYSA-N	220.249	3.606	30	40	BHEB	
CC(C)(COc1ccccc1C#N)C(F)(F)F	1083811780	ONBHPCHQXJDJBO-UHFFFAOYSA-N	243.228	3.526	30	40	BHEB	
O=C(/C=C/C=C/c1ccccc1)c1cccnc1	58367205	QZADRPKABXGFBE-HINBXAKRSA-N	235.286	3.534	30	40	BHEB	
C=C(CC)[C@@H](NC(=O)OC(C)(C)C)C(C)C	72207882	QUIGXNSRAUJELL-NSHDSACASA-N	227.348	3.502	30	40	BHEB	
Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1	100258055	IKEMYBPABLTSIM-XNTDXEJSSA-N	240.262	3.654	30	40	BHEB	
Cc1ccc(N/N=C/c2ccc(C)s2)cc1	4920290	NHFSRUXORRHBHW-NTEUORMPSA-N	230.336	3.811	30	40	BHEB	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]12	33848858	HRYLQFBHBWLLLL-GRFSRWIASA-N	232.323	3.551	30	40	BHEB	biogenic,in-vitro
N#Cc1cccc(C(=O)CCC2CCCC2)c1	575361692	GRSCTOGGWFHJHE-UHFFFAOYSA-N	227.307	3.711	30	40	BHEB	
CS/C(=N\C#N)Sc1c(C)cccc1C	4290446	RHEHLHMJKOWAAM-ACCUITESSA-N	236.365	3.596	30	40	BHEB	
C=C1CCC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	15209558	BOPIMTNSYWYZOC-KCQAQPDRSA-N	222.372	3.920	30	40	BHEB	biogenic
CC(C)(C)c1ccc(C#Cc2cccc(N)c2)cc1	37547823	KVJGKYGCXPAMNP-UHFFFAOYSA-N	249.357	3.966	30	40	BHEB	
C=C1CCC=C(C(=O)O)CC[C@@H]2[C@@H]1CC2(C)C	585660621	NXPSZVSYBXSYPZ-CHWSQXEVSA-N	234.339	3.790	30	40	BHEB	biogenic,in-vitro
CC(C)(Cl)C#Cc1cc(F)cc(Cl)c1	95633325	ZHKQJNVSIPXGQQ-UHFFFAOYSA-N	231.097	3.848	30	40	BHEB	
Cc1ccc(C(=O)C[C@H](C#N)c2ccccc2)cc1	6487096	ZDAOWHOOBWVDEE-MRXNPFEDSA-N	249.313	3.875	30	40	BHEB	
CCC(C)(C)/N=C(\S)Nc1ccccc1C	13684073	OOGZUPKLCCCJBU-UHFFFAOYSA-N	236.384	3.881	30	40	BHEB	
C(=N\C1CCCCC1)\c1ccc(N2CCCC2)o1	408847633	NWITVOVCAAMYCI-VBKFSLOCSA-N	246.354	3.631	30	40	BHEB	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@H]12	504610114	HRYLQFBHBWLLLL-DRJSTOQOSA-N	232.323	3.551	30	40	BHEB	
CCOc1ccc(/N=C/c2cccs2)cc1	71225	QZPYBAUMMRHNJG-GXDHUFHOSA-N	231.320	3.897	30	40	BHEB	
CCC(=O)/C=C/C[C@@H]1CC=C(C)C1(C)C	4293623	TWUIRVFTSHQTGA-WAFBPQNNSA-N	206.329	3.904	30	40	BHEB	
O/N=C/c1ccccc1Oc1cccc(Cl)c1	100125175	CQTYNUSPJAQAPN-OQLLNIDSSA-N	247.681	3.940	30	40	BHEB	
C=CCCC(=O)c1cccc(F)c1Cl	168402024	MHCCPQBPNOZLDC-UHFFFAOYSA-N	212.651	3.628	30	40	BHEB