smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C(Br)CC1CCCCC1	66362099	TYIANRSGVBXVAS-UHFFFAOYSA-N	203.123	3.865	30	30	BHEC	
CSc1ccc(C#Cc2ncccc2C)cc1	238790652	WKJZTGWBOAFLRH-UHFFFAOYSA-N	239.343	3.512	30	30	BHEC	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC(C)=CC[C@H]2C1	38171572	PUKGQEFEWDTAKS-ZQDZILKHSA-N	220.356	3.696	30	30	BHEC	
C=C(C)C1=CC(=O)C2=C(C(=C)O1)[C@@H](C)CCC2	14558565	YGEQHWHNGOJSGT-JTQLQIEISA-N	230.307	3.676	30	30	BHEC	biogenic
N#Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1	143315524	JYVKKFYETXXKAH-UHFFFAOYSA-N	236.196	3.572	30	30	BHEC	
CC[C@H]1CS/C(=N\c2c(C)cc(C)cc2C)N1	13467647	SOVRSTPUQDXNIB-LBPRGKRZSA-N	248.395	3.714	30	30	BHEC	
CC[C@H](C)/C(F)=C(\F)C(=O)c1ccco1	100081556	AARACQVYEANZAI-YLZOWGOUSA-N	214.211	3.659	30	30	BHEC	
CC1=CC[C@H]([C@@H](C)/C=C/CCC=O)CC1	38644859	MAFITFSDTGHHDL-HHAVJRIZSA-N	206.329	3.904	30	30	BHEC	
CC(C)(C)OC(=O)N=Cc1ccc(Cl)cc1	257352884	NZWWXKWBUQUIIT-UHFFFAOYSA-N	239.702	3.694	30	30	BHEC	
[N-]=[N+]=Nc1ccc(-c2ccc(C(=O)O)o2)cc1	536953691	IMLGZXCLTVSMNZ-UHFFFAOYSA-N	229.195	3.587	30	30	BHEC	
C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@H]2C	6030645	FGCUSSRGQNHZRW-NFAWXSAZSA-N	218.340	3.904	30	30	BHEC	endogenous,in-man
Cc1ccc(N=Cc2cccs2)cc1C#N	254440848	LTJRFGOPDBBDRC-UHFFFAOYSA-N	226.304	3.679	30	30	BHEC	
C#Cc1ccc2c(c1)c1ccccc1n2CC	106489422	GSABLKFBUDPGEP-UHFFFAOYSA-N	219.287	3.796	30	30	BHEC	
C=C(CC)CCCC(C)(C)OC(=O)CC	38657102	TYPHWLKITZTPGB-UHFFFAOYSA-N	212.333	3.855	30	30	BHEC	
Cc1cc(Br)ccc1N=[N+]=[N-]	88125674	UVSZVKGRZLEDLZ-UHFFFAOYSA-N	212.050	3.699	30	30	BHEC	
C=C[C@@H](CSCC)O[C@H](C=C)CSCC	96334529	LJGQQCJYCNRUJP-TXEJJXNPSA-N	246.441	3.618	30	30	BHEC	
C=C(CC)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	256083215	JOORVZPXBJMPEI-FPMFFAJLSA-N	238.371	3.957	30	30	BHEC	
CC[C@H](CCCC=O)c1ccc(C)cc1	33637363	ZLJBIAXKACXRHZ-CYBMUJFWSA-N	204.313	3.858	30	30	BHEC	
C=CCSC(=S)SCCCC	34303653	KVVIMNRQROUFAP-UHFFFAOYSA-N	206.401	3.724	30	30	BHEC	
CCCCCCCCCCCCNC[C@@H](C)O	110163430	QZOMSYGNYBDMCH-OAHLLOKOSA-N	243.435	3.878	30	30	BHEC	
C=C[C@](C)(O)CCC[C@](C)(O)CCC=C(C)C	15212975	WNMPAKAQHSXIKK-LSDHHAIUSA-N	240.387	3.591	30	30	BHEC	biogenic
CC(=O)/C(C)=C/[C@@H]1[C@@H](C)C=C(C)C[C@H]1C	256081470	PBKBMLILZYXPBO-ZZMUIRLSSA-N	206.329	3.760	30	30	BHEC	
Oc1ccc(Cl)cc1/C=N/Cc1ccccc1	145518	HFGUYEVGJIJJLH-MHWRWJLKSA-N	245.709	3.665	30	30	BHEC	
C[C@@H](C#N)Cc1ccc(C(C)(C)C)cc1	33611356	IJCFINYXARJUNJ-LLVKDONJSA-N	201.313	3.686	30	30	BHEC	
Cc1cc(C)cc(Oc2ccccc2C=NO)c1	254487924	DQFGOUPURYYCII-UHFFFAOYSA-N	241.290	3.904	30	30	BHEC	
CC1=C2CC[C@H](C)C[C@@H]2[C@H](C(C)C)CC1=O	255963874	BAXDUIVVBWNUFA-BPNCWPANSA-N	220.356	3.984	30	30	BHEC	
N#Cc1cccc(-c2cc(Cl)ccc2O)c1	78847456	PTRVFLAVMPOVGF-UHFFFAOYSA-N	229.666	3.584	30	30	BHEC	
Cc1ccccc1Nc1ccccc1C#N	20077298	MJSNLJRXHPIPLL-UHFFFAOYSA-N	208.264	3.610	30	30	BHEC	in-vitro
C=C(C)[C@@H]1CC(=O)[C@]2(C)CC(C)=CC[C@@H]2C1	5457549	VGHRNFJTQACVIZ-GZBFAFLISA-N	218.340	3.904	30	30	BHEC	
C/C(=C1\N=NC(C)(C)[C@H]1C#N)c1ccccc1	39110776	ATXWDVVAQNUVGL-CVCOIXHCSA-N	225.295	3.802	30	30	BHEC	
CC1=CC(=O)[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	6031028	BGDCOEHXBFJKSF-OXJKWZBOSA-N	218.340	3.594	30	30	BHEC	
CC[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	199592057	WHMUSDTWJRKCSL-LARJDALCSA-N	236.164	3.515	30	30	BHEC	
C#Cc1cc(Cl)cc(Cl)c1Cl	95629850	KDFZHNVKJLMQTJ-UHFFFAOYSA-N	205.471	3.628	30	30	BHEC	
COc1ccc(N=C(Cl)C(F)(F)F)cc1	256082857	CIRVADWNFWYATJ-UHFFFAOYSA-N	237.608	3.526	30	30	BHEC	
C(CCCCC[C@@H]1CO1)CCCC[C@@H]1CO1	34065046	GMOUFZQRQCICEI-ZIAGYGMSSA-N	226.360	3.685	30	30	BHEC	
C=C[C@H](O)[C@@H]1[C@@H](C)[C@H]2C[C@H](C(C)C)[C@H]1C=C2C	256874146	LEPGSXUGAUWCHA-XBORSJSESA-N	234.383	3.654	30	30	BHEC	
O=CCCCc1ccc(-c2ccccc2)cc1	2525143	LWDLIPCWARWGPH-UHFFFAOYSA-N	224.303	3.875	30	30	BHEC	
C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@]31CO1	117585046	JOFOGAWAGWXVMG-RKEKIRQTSA-N	220.356	3.628	30	30	BHEC	
CC(C)c1ccc(/N=C2/NC(C)(C)CS2)cc1	13467685	HMKGORSMXKBIFW-UHFFFAOYSA-N	248.395	3.913	30	30	BHEC	
C=C[C@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C	22002483	DLEFXRUYVNNBFL-FDMDGMSGSA-N	246.350	3.571	30	30	BHEC	
C=C(C[C@H](C)CO)[C@H]1CC=C(C)C1(C)C	34965012	DGHXZJZALPECTJ-GXFFZTMASA-N	208.345	3.554	30	30	BHEC	
CN(C)C=Nc1ccccc1-c1ccccc1	256442451	ZFRWTBFPXRDOBL-UHFFFAOYSA-N	224.307	3.575	30	30	BHEC	
CCC/C=C/C=N/c1ccccc1C(=O)OC	100407829	IGAVEPCBGZDTJY-DVVLCRQDSA-N	231.295	3.532	30	30	BHEC	
[N-]=[N+]=Nc1cccc(OC(F)(F)F)c1	238536345	HPIFSALGGJYMEN-UHFFFAOYSA-N	203.123	3.527	30	30	BHEC	
C=CC[C@H](Cc1csc2ccccc12)C(=O)O	38613274	VUUQWXGBGKFKDF-SNVBAGLBSA-N	246.331	3.721	30	30	BHEC	
CCC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C	238790154	FDKVIOKCJHJJNX-MEERCUOESA-N	206.329	3.760	30	30	BHEC	
N#Cc1cccc(SC2CCCC2)c1	177109962	FADMBURPTBJGIK-UHFFFAOYSA-N	203.310	3.593	30	30	BHEC	
Cc1ccc(F)cc1N[C@H](C#N)c1ccccc1	102603	RNKFKGNFEBSFJO-OAHLLOKOSA-N	240.281	3.811	30	30	BHEC	
CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	104962138	BGDCOEHXBFJKSF-MCYUEQNJSA-N	218.340	3.594	30	30	BHEC	
C[C@@H]1CC(=O)C=C2CC[C@H](C(C)(C)C)C[C@H]21	256090318	NPEWVIACCSYRRQ-OSMZGAPFSA-N	220.356	3.984	30	30	BHEC	
CCC(=O)/C=C/CCCc1ccccc1	33842811	ITJSCYNPAGKTFX-XYOKQWHBSA-N	202.297	3.545	30	30	BHEC	
Clc1ccccc1N=C1SCCS1	74132	GTYUFSTVRXHBOH-UHFFFAOYSA-N	229.757	3.808	30	30	BHEC	
CCc1ccc([C@H]2CC(=O)C(=C(C)C)O2)cc1	39102935	UNMKOAUFFNRTCQ-CQSZACIVSA-N	230.307	3.573	30	30	BHEC	
CC1=C[C@@H]2C(=C(C)C(=O)C[C@H]2C(C)C)CC1	13381143	VFACPFXGWGDKEY-UONOGXRCSA-N	218.340	3.904	30	30	BHEC	biogenic
Cc1cc(Br)cc(N=[N+]=[N-])c1	232047352	VAOZUBNPEWVUIK-UHFFFAOYSA-N	212.050	3.699	30	30	BHEC	
C=C(C)C(=O)OC/C=C(\C)CCC=C(C)C	38646916	DWJIEXRXQKFNAB-UKTHLTGXSA-N	222.328	3.798	30	30	BHEC	
Cc1c(Br)cccc1N=[N+]=[N-]	232215709	KKQIAPTUXHFHDD-UHFFFAOYSA-N	212.050	3.699	30	30	BHEC	
Cc1c(C(=O)CC#N)sc2ccc(Cl)cc12	1040581	GKBSBDOPRUFLHK-UHFFFAOYSA-N	249.722	3.960	30	30	BHEC	
CC(C)CCCCCCCOCCC#N	5758276	XDCQMQXLBGPTHH-UHFFFAOYSA-N	211.349	3.913	30	30	BHEC	
CC(=O)/C=C/C=C/C=C/C=C/c1ccc(O)cc1	30731676	ONNZAZQZGRSKKD-VTXBTNDESA-N	240.302	3.663	30	30	BHEC	in-vitro
Cc1cccc(N=[N+]=[N-])c1Br	132016154	NRTKZPMTQAGQCJ-UHFFFAOYSA-N	212.050	3.699	30	30	BHEC	
CCCCCCCC[C@@H](C(C)=O)C(=O)OCC	100297999	APTZVOCKCUIHMY-ZDUSSCGKSA-N	242.359	3.505	30	30	BHEC	
C#C/C(=C/[C@@H]1O[C@@]1(C)CCC)c1ccccc1	214207957	AVQXNZUOJCBYIZ-WOWTTXDGSA-N	226.319	3.661	30	30	BHEC	
C=C(C)[C@@H]1C[C@H](CCOC(=O)CC)C1(C)C	39110688	ATQUOQHQKZTLTI-RYUDHWBXSA-N	224.344	3.568	30	30	BHEC	
C=C[C@]1(OC(C)=O)CCC[C@H]1CC=C(C)C	5158853	URFMDPOQTRBASQ-KBPBESRZSA-N	222.328	3.631	30	30	BHEC	
C=C1CCCc2ccc(Br)cc21	203359060	IQYKXBSFMXMAOH-UHFFFAOYSA-N	223.113	3.799	30	30	BHEC	
C=CC(=O)O[C@H](C)CCCCCCCC	1850424	GUOJYIXWHMJFDM-GFCCVEGCSA-N	212.333	3.855	30	30	BHEC	
CC/C=C/C#CCCCCCCCCO	5761818	UVAMCLKTVDSLIH-ONEGZZNKSA-N	208.345	3.679	30	30	BHEC	
C=C(CC)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	5767952	JOORVZPXBJMPEI-IACUBPJLSA-N	238.371	3.957	30	30	BHEC	
C[C@@H]1CC(=O)C=C2CC[C@@H](C(C)(C)C)C[C@H]21	38171696	NPEWVIACCSYRRQ-QKCSRTOESA-N	220.356	3.984	30	30	BHEC	
C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CC(C)C)C1	3604053	GGESQBHSIRCDBW-KGLIPLIRSA-N	236.355	3.877	30	30	BHEC	
O=C(C=C(O)c1cccs1)c1cccs1	2265360026	LSZVMHRIKBGPFO-UHFFFAOYSA-N	236.317	3.591	30	30	BHEC	
CC(=NO)[C@H]1C[C@H]1c1ccc(C(C)C)cc1	309148775	DIRRYKFZMWOFDR-KGLIPLIRSA-N	217.312	3.764	30	30	BHEC	
CCc1cccc(/N=C/c2ccc(C)o2)c1	197900934	OBNHKHGLGKWYOE-XNTDXEJSSA-N	213.280	3.901	30	30	BHEC	
C=C(C)c1cc2c(ccc3ccc(=O)oc32)o1	1995170	FQCPXIJRWHRHIP-UHFFFAOYSA-N	226.231	3.572	30	30	BHEC	endogenous,in-man
[N-]=[N+]=Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	15767227	MPPXUTPYGXQIIC-UHFFFAOYSA-N	233.014	3.843	30	30	BHEC	
CCCCC#Cc1nc2ccccc2s1	45236149	QMDHTEJOAXWJTG-UHFFFAOYSA-N	215.321	3.838	30	30	BHEC	
C#C[C@@](C)(CCC=C(C)C)O[C@H](C)OCC	5860773	CGENMIVCMHPWGS-KGLIPLIRSA-N	224.344	3.524	30	30	BHEC	
CCCCCCCCCCC1OCCO1	1595728	RPCJRSNYOKTFOZ-UHFFFAOYSA-N	214.349	3.890	30	30	BHEC	
C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O	14920717	CIIYOYPOMGIECX-MCIONIFRSA-N	220.356	3.696	30	30	BHEC	biogenic
FC(F)=C(F)OC(F)(F)OC(F)=C(F)F	100424188	GLHFHOMOSBNTAR-UHFFFAOYSA-N	244.037	3.640	30	30	BHEC	
CC(C)(C=NO)Sc1ccc(Cl)cc1	254622979	OBKJMXXKBVEBMU-UHFFFAOYSA-N	229.732	3.671	30	30	BHEC	
C#Cc1ccc2c(c1)C(C)(C)c1ccccc1-2	200570188	ZEAOECILXZWDIQ-UHFFFAOYSA-N	218.299	3.974	30	30	BHEC	
C=CC[C@H](OC(C)=O)c1ccc(Cl)cc1	21990246	RHRDKMQPMDEFEE-LBPRGKRZSA-N	224.687	3.520	30	30	BHEC	
C[C@H](S)c1ccc(Cl)c(Cl)c1	20476616	QXOPDGSKMHFKIL-YFKPBYRVSA-N	207.125	3.984	30	30	BHEC	in-vitro
Cc1ccc(C(F)(F)F)cc1N=[N+]=[N-]	85709184	BOAQLYCVRZYCPS-UHFFFAOYSA-N	201.151	3.956	30	30	BHEC	
ON=Cc1ccccc1Oc1ccc(F)c(F)c1	254292825	JGLVDIVHVFZUDA-UHFFFAOYSA-N	249.216	3.565	30	30	BHEC	
C=C[C@](C)(O)CCC[C@@](C)(O)CCC=C(C)C	15212979	WNMPAKAQHSXIKK-GJZGRUSLSA-N	240.387	3.591	30	30	BHEC	biogenic
C=C(C)[C@@H]1CCC(C)=C1C[C@@H](C)COC(C)=O	5766494	RCULSNWXGDTJBO-RISCZKNCSA-N	236.355	3.878	30	30	BHEC	
[N-]=[N+]=Nc1ccc(C(F)(F)F)c(F)c1	231447584	NMGHTNXFAJEAMK-UHFFFAOYSA-N	205.114	3.786	30	30	BHEC	
C=C(C[C@@H](C)CO)[C@@H]1CC=C(C)C1(C)C	34965011	DGHXZJZALPECTJ-MFKMUULPSA-N	208.345	3.554	30	30	BHEC	
N#Cc1ccc(CCCc2ccc(C#N)cc2)cc1	38652717	WHOHOGUGUORXFY-UHFFFAOYSA-N	246.313	3.605	30	30	BHEC	
N#C[C@@H](CC(=O)c1cccs1)c1ccccc1	129207	UZMGEGQXOOTBPS-GFCCVEGCSA-N	241.315	3.628	30	30	BHEC	
O/N=C(\c1ccccc1)[C@H]1CC2CCC1CC2	4474351	SJRJHXJXHYQAPT-VNSWKGLFSA-N	229.323	3.691	30	30	BHEC	
C=CCSc1nnc(C=Cc2ccccc2)o1	2265278955	KNCUAPLKRWYIMR-UHFFFAOYSA-N	244.319	3.518	30	30	BHEC	
C=C(C)[C@H]1C[C@@H]2[C@H](CO)CCC[C@@H](C)[C@H]2C1	256082960	FESUBAPWUIYMFG-XLWJZTARSA-N	222.372	3.633	30	30	BHEC	
C#CCCO[C@H]1CCC[C@](C)(C(C)C)C1	96341633	OFDQQGDDVGCRSI-KBPBESRZSA-N	208.345	3.631	30	30	BHEC	
C=CCC1(CC=C)OC1(CC=C)CC=C	5157624	DPRYWFZTIZNBKU-UHFFFAOYSA-N	204.313	3.799	30	30	BHEC	
C=C1S/C(=N\c2ccc(C)cc2C)NC1(C)C	13464827	FUPVMEGZBSFKBR-UHFFFAOYSA-N	246.379	3.920	30	30	BHEC	
CON=CC(C)(C)Sc1ccc(Cl)cc1	382387929	NIIZMDFZKNSBQU-UHFFFAOYSA-N	243.759	3.843	30	30	BHEC	
C/C=C/C(=O)C1=C(C)CC[C@@H](C(C)C)C1	111901910	PIRRESNWUUEAOS-BTDICHCPSA-N	206.329	3.904	30	30	BHEC	
Cc1ccc(F)cc1N[C@@H](C#N)c1ccccc1	102602	RNKFKGNFEBSFJO-HNNXBMFYSA-N	240.281	3.811	30	30	BHEC	
O=C(C=CC=Cc1ccco1)c1ccccc1	2265271964	QQNBODTUWUYURK-UHFFFAOYSA-N	224.259	3.732	30	30	BHEC	
C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)=CC[C@@H]2C1	256090695	PUKGQEFEWDTAKS-XGUBFFRZSA-N	220.356	3.696	30	30	BHEC	
CCCCB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	256421995	IMUJPBOUZJFWJB-OWTLIXCDSA-N	236.164	3.515	30	30	BHEC	
CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C	238790698	UBAUJRANUAYEKE-MIPNTENASA-N	206.329	3.760	30	30	BHEC	
N#CC(C1CC1)(C1CC1)C(C#N)(C1CC1)C1CC1	5133471	YJJFFDGLUZTUKN-UHFFFAOYSA-N	240.350	3.646	30	30	BHEC	
C[C@@H]1CC(=O)C=C2C[C@@H]3[C@@H](C[C@]21C)C3(C)C	100115548	LVQVBJGXSHXFKV-OBEQPXDXSA-N	218.340	3.594	30	30	BHEC	
Cc1cc(SCC#N)c(C)cc1Cl	4300374	CWEQKQHGDNNYJU-UHFFFAOYSA-N	211.717	3.573	30	30	BHEC	
C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)CC(C)C)C1	38645114	HCPAIAFKHZTLIH-IHRRRGAJSA-N	238.371	3.957	30	30	BHEC	
Fc1ccc(/N=C(\Cl)C(F)(F)F)cc1	100681225	RQMRLWLPPFJICW-AUWJEWJLSA-N	225.572	3.657	30	30	BHEC	
CCCCCCCCSc1nnc(N)s1	2154677	FKFQTBYFZVXOLC-UHFFFAOYSA-N	245.417	3.573	30	30	BHEC	
C=C[C@]1(OC(C)=O)CCCC[C@@H]1[C@H](C)CC	2545277	KOSQMCNVEGXSCQ-BNOWGMLFSA-N	224.344	3.711	30	30	BHEC	
CC1=CCCC(C)(C)[C@@H]1CC[C@@H](C)C=O	5766955	VDBFZEMBBKEKPI-DGCLKSJQSA-N	208.345	3.984	30	30	BHEC	
CC(=NO)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1	309148776	DIRRYKFZMWOFDR-UONOGXRCSA-N	217.312	3.764	30	30	BHEC	
CCCCCCCc1ccc(C(=O)OC)cc1	100297162	VSXNZWYZIJDUSW-UHFFFAOYSA-N	234.339	3.986	30	30	BHEC	
CCC(=O)/C=C/[C@@H]1CC(C)=C[C@@H](C)[C@H]1C	256081166	BDPMZGRDZVBAGE-IHHDLFDOSA-N	206.329	3.760	30	30	BHEC	
C=C(CC)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	5767950	JOORVZPXBJMPEI-MRVWCRGKSA-N	238.371	3.957	30	30	BHEC	
C=C1S/C(=N\c2c(C)cccc2C)NC1(C)C	5687821	JKBHXHHXISQQSK-UHFFFAOYSA-N	246.379	3.920	30	30	BHEC	
CCCCCCCC[C@H](C(C)=O)C(=O)OCC	100298004	APTZVOCKCUIHMY-CYBMUJFWSA-N	242.359	3.505	30	30	BHEC	
CCCCOB(CCC)OCCCC	223425385	CSKGJYNAATXNAY-UHFFFAOYSA-N	200.131	3.518	30	30	BHEC	
CC/C=C/[C@@](C=O)(CC)Cc1ccccc1	44709770	XSPPJSHOBSWMEE-RILDOFPPSA-N	216.324	3.791	30	30	BHEC	
C[C@@H](S)c1ccc(Cl)c(Cl)c1	20476615	QXOPDGSKMHFKIL-RXMQYKEDSA-N	207.125	3.984	30	30	BHEC	in-vitro
O=CCCc1cccc(Oc2ccccc2)c1	95938104	IAFFBDLQWKQKPU-UHFFFAOYSA-N	226.275	3.610	30	30	BHEC	
C=C(C)[C@@H]1CC=C2CC[C@H](O)[C@@H](C)[C@@]2(C)C1	38302281	TWGYXCCDWSORFO-RJZRQDKASA-N	220.356	3.696	30	30	BHEC	
N#Cc1c(Cl)cccc1NCc1cccs1	139297	SVNRPYWIGCPHQP-UHFFFAOYSA-N	248.738	3.885	30	30	BHEC	
CCCCCCCOC(=O)[C@@H](C)CC	111875867	CSFWIAGTSVOEOD-NSHDSACASA-N	200.322	3.546	30	30	BHEC	
CCCCCCCC[n+]1ccc(C)cc1	116369572	OSCFFOTZWZZXPR-UHFFFAOYSA-N	206.353	3.643	30	30	BHEC	
C=CCCCCCCC[C@H](C)SC(=N)N	96328136	FIPLDDZQAPNJDK-NSHDSACASA-N	228.405	3.918	30	30	BHEC	
CCCCB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1	196585576	IMUJPBOUZJFWJB-CZXHOFHRSA-N	236.164	3.515	30	30	BHEC	
CCC(C)(C)/N=N/C1(C#N)CCCCC1	5818848	UXKQGJYFPNFUJY-CCEZHUSRSA-N	207.321	3.854	30	30	BHEC	
C=C(C)[C@H]1CC=C(COC(=O)CC(C)C)CC1	3604059	YOKIAMRQWJSVRG-AWEZNQCLSA-N	236.355	3.878	30	30	BHEC	
CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@@H](C)[C@H]1C	136981452	UBAUJRANUAYEKE-MYDQQXDJSA-N	206.329	3.760	30	30	BHEC	
C=CC(=O)O[C@@H](C)CCCCCCCC	1850425	GUOJYIXWHMJFDM-LBPRGKRZSA-N	212.333	3.855	30	30	BHEC	
C=C(Br)C[C@H](C#N)c1ccccc1	15042735	PCUOXYSNHJPTSS-LLVKDONJSA-N	236.112	3.592	30	30	BHEC	
CCCCCCCCCC1(C)OCCO1	111873373	VMEIDKJDTJZURE-UHFFFAOYSA-N	214.349	3.890	30	30	BHEC	
C=C(C)C(=O)OCC[C@H](C)CC(C)(C)C	6020627	BBPSWYWJFWHIHC-NSHDSACASA-N	212.333	3.568	30	30	BHEC	
CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@H](C)[C@@H]1C	238790700	UBAUJRANUAYEKE-IPLYMAKWSA-N	206.329	3.760	30	30	BHEC	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@H](C)[C@@H]2CC1=O	256091181	UYEHLXVLWLCOHY-DOERSZECSA-N	220.356	3.840	30	30	BHEC	
C#CCCO[C@H]1CCC[C@@](C)(C(C)C)C1	96341632	OFDQQGDDVGCRSI-UONOGXRCSA-N	208.345	3.631	30	30	BHEC	
CCCCCCCCO[C@@H](C)OCC	140911330	NQUWVHRLYOEDBH-LBPRGKRZSA-N	202.338	3.746	30	30	BHEC	
O=C(C=Cc1ccco1)c1ccccc1Cl	2265228135	CJFXYIJZMOEFAS-UHFFFAOYSA-N	232.666	3.829	30	30	BHEC	
CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)C=O	2384637	AISADLWIINCFJS-DDOQPMFUSA-N	206.329	3.760	30	30	BHEC	
CC#Cc1cccc2cccc(C#CC)c12	96328216	GJRLHJRIHBWMNG-UHFFFAOYSA-N	204.272	3.583	30	30	BHEC	
C[C@@H](Oc1ccccc1C#N)c1ccccc1	20077428	SFKUHQBTHQVXIV-GFCCVEGCSA-N	223.275	3.698	30	30	BHEC	
CSC(=CC(=O)c1cccc(C)c1)SC	34727226	XQBYFCNURYSNJE-UHFFFAOYSA-N	238.377	3.745	30	30	BHEC	
C=C[C@@](C)(O)CCC[C@](C)(O)CCC=C(C)C	15212983	WNMPAKAQHSXIKK-HUUCEWRRSA-N	240.387	3.591	30	30	BHEC	biogenic
C=C(C[C@@H](C)CO)[C@H]1CC=C(C)C1(C)C	34965010	DGHXZJZALPECTJ-ZWNOBZJWSA-N	208.345	3.554	30	30	BHEC	
N=Nc1ccc(N=C2C=CC(=N)C=C2)cc1	409419469	HFYMHHGFNXKMRG-UHFFFAOYSA-N	210.240	3.567	30	30	BHEC	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@@H]2CC1=O	256091183	UYEHLXVLWLCOHY-VZZFWQQMSA-N	220.356	3.840	30	30	BHEC	
O=C1C(c2ccccc2)=C(Cl)c2ccccc21	68501	MJOKLXYUGRIARA-UHFFFAOYSA-N	240.689	3.990	30	30	BHEC	
C#CCCCCc1cccc(Br)c1	1536043365	LQCOZASAAFVBEO-UHFFFAOYSA-N	237.140	3.795	30	30	BHEC	
O=C1/C(=C\[C@H]2CC=CCC2)Cc2ccccc21	1041968	GNSRLPKYMBQBLK-GVIGZQTCSA-N	224.303	3.708	30	30	BHEC	
COc1ccc(N=[N+]=[N-])cc1C(F)(F)F	585142705	DKNGSFRBKUARRD-UHFFFAOYSA-N	217.150	3.656	30	30	BHEC	
CC1(C)[C@@H]2C[C@@H]1C/C(=C/c1ccccc1)C2=O	100220213	NKWTXASMNZHMLU-MIWOTCCTSA-N	226.319	3.705	30	30	BHEC	
CCCCCCC#Cc1ccccc1C=O	100034635	NLLBZRLVLJWMBG-UHFFFAOYSA-N	214.308	3.821	30	30	BHEC	
CC(C)=C1C/C=C(\C)CC[C@@H]2O[C@]2(C)CC1=O	205006006	BRHJBHVGLHMQCU-JGQXMYMFSA-N	234.339	3.570	30	30	BHEC	
C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)CCC)C1	38645513	NFYWZJFDZXGDJZ-QWHCGFSZSA-N	222.328	3.631	30	30	BHEC	
C=C(C)C(=O)OCC[C@H](C)CCC=C(C)C	38613582	ODMBLKQTVUQJFT-CYBMUJFWSA-N	224.344	3.878	30	30	BHEC	
CCCCCCCCCC[C@@H](O)CS	100301878	GGMUJCCSBRQVTP-GFCCVEGCSA-N	218.406	3.808	30	30	BHEC	
C=CCP(=O)(OCCCC)OCCCC	2560594	KDBATBQFNNDWCG-UHFFFAOYSA-N	234.276	3.999	30	30	BHEC	
C[C@H](C#N)c1ccc(C(=O)c2cccs2)cc1	6032426	OFGUULGKDTVNML-SNVBAGLBSA-N	241.315	3.606	30	30	BHEC	
C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)CC(C)C)C1	3604055	GGESQBHSIRCDBW-UONOGXRCSA-N	236.355	3.877	30	30	BHEC	
C#C/C(=C/[C@@H]1O[C@]1(C)CCC)c1ccccc1	214207897	AVQXNZUOJCBYIZ-UPJGQAATSA-N	226.319	3.661	30	30	BHEC	
CC1=C2CC[C@H](C)C[C@H]2[C@H](C(C)C)CC1=O	6037449	BAXDUIVVBWNUFA-LEWSCRJBSA-N	220.356	3.984	30	30	BHEC	
C=C(CC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	256083216	JOORVZPXBJMPEI-KWCYVHTRSA-N	238.371	3.957	30	30	BHEC	
Fc1ccc([C@@H](S)c2ccccc2)cc1	20476496	QQQXNBWQBFRLIU-ZDUSSCGKSA-N	218.296	3.845	30	30	BHEC	in-vitro
N#Cc1ccc(OCc2ccccc2)cc1Cl	61851305	WGVIAAFDMODQDP-UHFFFAOYSA-N	243.693	3.791	30	30	BHEC	
Cc1ccc(C(=NO)c2ccccc2)cc1C	254756830	JBFRSULLPBRHSX-UHFFFAOYSA-N	225.291	3.530	30	30	BHEC	
C=CC[C@@H](/C=C/CCCCC)OC(C)=O	5820040	ZONKUAQAAHCPFG-STRFDMGBSA-N	210.317	3.631	30	30	BHEC	
C=C(C)[C@H]1C[C@@H]2[C@@H](CO)CCC[C@@H](C)[C@H]2C1	256082958	FESUBAPWUIYMFG-KJWHEZOQSA-N	222.372	3.633	30	30	BHEC	
C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@H]2C(C)C)[C@@H]1C	256874143	LEPGSXUGAUWCHA-WGGGBPLMSA-N	234.383	3.654	30	30	BHEC	
C=C(OCCCC)C1=CC(=O)CC(C)(C)C1	26896807	CNXDJUTVDJLOAP-UHFFFAOYSA-N	222.328	3.632	30	30	BHEC	
N#Cc1cc2ccc([N+](=O)[O-])cc2c2ccccc12	173354	DIDXRDMKHGDXSK-UHFFFAOYSA-N	248.241	3.773	30	30	BHEC	
CSc1sc(C(=O)CC#N)c2c1C=CCC2	4351268	GWMWRYJYVUGNOG-UHFFFAOYSA-N	249.360	3.526	30	30	BHEC	
C=C(C)C(=O)OCCc1cccc2ccccc12	2379155	ZOGKWQDNFUFFKI-UHFFFAOYSA-N	240.302	3.502	30	30	BHEC	in-vitro
N#Cc1ccc(Sc2ccccc2)cc1	5874237	BPUORBVHZGHTPR-UHFFFAOYSA-N	211.289	3.709	30	30	BHEC	
CC(=O)/C(C)=C/[C@H]1[C@@H](C)CC(C)=C[C@@H]1C	238790696	PBKBMLILZYXPBO-PBPLVEGFSA-N	206.329	3.760	30	30	BHEC	
CC[C@@H](C)/C(F)=C(\F)C(=O)c1ccco1	39055643	AARACQVYEANZAI-KOUNZKNHSA-N	214.211	3.659	30	30	BHEC	
Cc1cccc(Nc2ccccc2C#N)c1C	21807104	KCFZJHITSZFNLY-UHFFFAOYSA-N	222.291	3.919	30	30	BHEC	
CCCCCCCOc1cccc(O)c1	106468776	DFJJLWDIFZUIOB-UHFFFAOYSA-N	208.301	3.741	30	30	BHEC	
CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C	104962146	BGDCOEHXBFJKSF-RTWAVKEYSA-N	218.340	3.594	30	30	BHEC	
O=C(/C=C/C1=CCCC=C1)C1=CCCCC1	71404695	HXDNPMOYMRPDMH-VAWYXSNFSA-N	214.308	3.889	30	30	BHEC	
CCCCCCCC(=O)OC[C@@H](C)CC	96015154	XZLBJDGPIWDVIJ-LBPRGKRZSA-N	214.349	3.936	30	30	BHEC	in-vitro,metabolite
C=C[C@]1(OC(C)=O)CCCC[C@H]1[C@@H](C)CC	31475209	KOSQMCNVEGXSCQ-UBHSHLNASA-N	224.344	3.711	30	30	BHEC	
CC/C=C/[C@](C=O)(CC)Cc1ccccc1	44709772	XSPPJSHOBSWMEE-IWOOQVRJSA-N	216.324	3.791	30	30	BHEC	
N#Cc1ccc(N=[N+]=[N-])cc1C(F)(F)F	87667321	FFKHCSMGRPZPMD-UHFFFAOYSA-N	212.134	3.519	30	30	BHEC	
N#C[C@H](CC(=O)c1cccs1)c1ccccc1	129204	UZMGEGQXOOTBPS-LBPRGKRZSA-N	241.315	3.628	30	30	BHEC	
CC(C)(C=O)CC1=C[C@@H]2C[C@H](C1)C2(C)C	223464446	QNTDQTJRSJQIGL-NEPJUHHUSA-N	206.329	3.594	30	30	BHEC	
CC1(C)Cc2nc(Cl)c(C#N)cc2C(C)(C)C1	125023376	BERKXUUUDBSPFZ-UHFFFAOYSA-N	248.757	3.857	30	30	BHEC	
C[C@]1(c2ccccc2)O[C@H]1c1ccccc1	21988461	SDLOAJBYHVVDQI-LSDHHAIUSA-N	210.276	3.673	30	30	BHEC	
CC(C)=CCC[C@H](C)CCOCCC#N	6020498	BHWFTJVWLOVCFK-ZDUSSCGKSA-N	209.333	3.689	30	30	BHEC	
C=C(C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2	2001123	UGENKVXIJXZOLF-UHFFFAOYSA-N	249.313	3.772	30	30	BHEC	
CC#CSc1ccc(Br)cc1	39390132	UQXIEXDJQFVQKZ-UHFFFAOYSA-N	227.126	3.522	30	30	BHEC	in-vitro
N#C[C@H](c1ccsc1)C1CCCCC1	33986628	LGYQFTRQQFYQBS-LBPRGKRZSA-N	205.326	3.936	30	30	BHEC	
CCCCCCCOC(=O)[C@H](C)CC	111875870	CSFWIAGTSVOEOD-LLVKDONJSA-N	200.322	3.546	30	30	BHEC	
C=C[C@@]1(OC(C)=O)CCC[C@H]1CC=C(C)C	5158850	URFMDPOQTRBASQ-UONOGXRCSA-N	222.328	3.631	30	30	BHEC	
C=C[C@H](CSCC)O[C@H](C=C)CSCC	96334527	LJGQQCJYCNRUJP-VXGBXAGGSA-N	246.441	3.618	30	30	BHEC	
C=CC[C@@H](OC(C)=O)c1ccc(Cl)cc1	21990249	RHRDKMQPMDEFEE-GFCCVEGCSA-N	224.687	3.520	30	30	BHEC	
CCCCCCCCCC[C@@H](O)CC#N	100301706	BMSKXVOVAICYGJ-CYBMUJFWSA-N	211.349	3.792	30	30	BHEC	
COc1cccc(/C=N/c2ccc(F)cc2)c1	524319	LTYSYYBPLPAZGI-MHWRWJLKSA-N	229.254	3.585	30	30	BHEC	
CC(C)=CCC[C@@H](C)CCOCCC#N	6036268	BHWFTJVWLOVCFK-CYBMUJFWSA-N	209.333	3.689	30	30	BHEC	
C#C[C@@](C)(CCC=C(C)C)O[C@@H](C)OCC	5861273	CGENMIVCMHPWGS-KBPBESRZSA-N	224.344	3.524	30	30	BHEC	
C=C(C)CCCC(=C)CCOC(=O)CC	14592340	KRONWWNTASLWRC-UHFFFAOYSA-N	210.317	3.632	30	30	BHEC	
Cc1ccc(Br)c(N=[N+]=[N-])c1	134869657	LHCWWKMQFLOTNT-UHFFFAOYSA-N	212.050	3.699	30	30	BHEC	
CCCCCCCCC(=O)CCCC(=O)OC	144024178	PHDIUDLOLRVDEH-UHFFFAOYSA-N	242.359	3.649	30	30	BHEC	
CCCCCCCCC/C=C/C(=O)OC	70455489	YWSDDOFJTUOVMX-VAWYXSNFSA-N	212.333	3.856	30	30	BHEC	endogenous,in-man
CCCCCCCCCCOCC[C@@H](C)O	1997331	UCMHUESBHQTSMQ-CQSZACIVSA-N	230.392	3.915	30	30	BHEC	
CC(=O)/C(C)=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C	238790697	PBKBMLILZYXPBO-YARAZESWSA-N	206.329	3.760	30	30	BHEC	
C=C(C)C(=O)OCC[C@@H](C)CCC=C(C)C	38613579	ODMBLKQTVUQJFT-ZDUSSCGKSA-N	224.344	3.878	30	30	BHEC	
C=C(C)C(=O)OC[C@@H](C)CCCCCC	5820526	MBKJMZOZZHUVLO-LBPRGKRZSA-N	212.333	3.712	30	30	BHEC	
C[C@H](C#N)Cc1ccc(C(C)(C)C)cc1	33611355	IJCFINYXARJUNJ-NSHDSACASA-N	201.313	3.686	30	30	BHEC	
C#C[C@@](C)(O)CC/C=C(\C)CCC=C(C)C	5158571	ZNVPGYAGXVEAFP-ATGUSINASA-N	220.356	3.844	30	30	BHEC	
FC(F)=C(F)OC(F)(F)C(F)(F)C(F)F	111895190	ZCOLNYMULWIGPK-UHFFFAOYSA-N	248.044	3.531	30	30	BHEC	
C=C[C@@H](C)CC(=O)C1=CCCC(C)(C)C1	6020358	UUQUGOSCTSPPIO-LLVKDONJSA-N	206.329	3.904	30	30	BHEC	
CCCCCCCCOc1ncccc1C#N	102023555	YWFXEPRENSIDLA-UHFFFAOYSA-N	232.327	3.693	30	30	BHEC	
C#Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	39366226	CLAMSHVRPLFYIM-UHFFFAOYSA-N	230.351	3.969	30	30	BHEC	
CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O	1713194	ABSPRNADVQNDOU-UHFFFAOYSA-N	240.302	3.738	30	30	BHEC	biogenic,in-vitro
CC(C)=C1C/C=C(\C)CC[C@H]2O[C@]2(C)CC1=O	2265381386	BRHJBHVGLHMQCU-FBSZCEHHSA-N	234.339	3.570	30	30	BHEC	
C=CCC(=C)COc1ccccc1CC=C	223491719	INHQILZBDUUQLE-UHFFFAOYSA-N	214.308	3.926	30	30	BHEC	
C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@@H]2C(C)C)[C@H]1C	256874141	LEPGSXUGAUWCHA-VJQRDGCPSA-N	234.383	3.654	30	30	BHEC	
ClC(Cl)=Nc1ccc(Cl)cc1	1841029	ZPOLQMXMBYFIFW-UHFFFAOYSA-N	208.475	3.805	30	30	BHEC	
CCCCCCCCCC[C@H](O)CC#N	100301705	BMSKXVOVAICYGJ-ZDUSSCGKSA-N	211.349	3.792	30	30	BHEC	
C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)CC(C)C)C1	3604051	GGESQBHSIRCDBW-ZIAGYGMSSA-N	236.355	3.877	30	30	BHEC	
CCCCCCCCCCCC[C@@H](N)CN	59260575	BFULMBAYDYVSRO-CQSZACIVSA-N	228.424	3.583	30	30	BHEC	
CC1(C)CC(=O)C=C(c2ccc(F)cc2)C1	5762091	FTHQUDLJYHQIKT-UHFFFAOYSA-N	218.271	3.598	30	30	BHEC	
CC(C)[C@H]1CC[C@H](C)C2=C1C[C@@H](C)C2=O	111905738	LLSSPTISLIDNTK-HBNTYKKESA-N	206.329	3.594	30	30	BHEC	
[N-]=[N+]=Nc1ccc(Br)cc1F	36666735	CSLYPZKUXSQVSF-UHFFFAOYSA-N	216.013	3.530	30	30	BHEC	in-vitro
C=C(C)[C@@H]1CC=C2C(=O)CC[C@@H](C)[C@@]2(C)C1	38339430	OENVGKJYRNBPPD-LALPHHSUSA-N	218.340	3.904	30	30	BHEC	
CC1=CC[C@@H]([C@@H](C)/C=C/CCC=O)CC1	38644864	MAFITFSDTGHHDL-CNPQOGTOSA-N	206.329	3.904	30	30	BHEC	
C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)CC[C@@H]12	252467390	HRYLQFBHBWLLLL-RFXWPVDASA-N	232.323	3.551	30	30	BHEC	
N#Cc1c[nH]cc1-c1ccc(Cl)cc1Cl	59495834	LQQWFTUQARACNM-UHFFFAOYSA-N	237.089	3.860	30	30	BHEC	
C=C[C@@](C)(O)CCC[C@@](C)(O)CCC=C(C)C	15212988	WNMPAKAQHSXIKK-CABCVRRESA-N	240.387	3.591	30	30	BHEC	biogenic
C#C/C(=C/[C@H]1O[C@@]1(C)CCC)c1ccccc1	223690006	AVQXNZUOJCBYIZ-AXUOUDRWSA-N	226.319	3.661	30	30	BHEC	
Cc1cccc(-c2cc(C#N)ccc2F)c1	49814942	WKEDHVSEACQOPY-UHFFFAOYSA-N	211.239	3.673	30	30	BHEC	
C=C(CC)c1ccc(Br)cc1	82163990	RGATWDYVVSRVCF-UHFFFAOYSA-N	211.102	3.872	30	30	BHEC	in-vitro
N#CCCCc1cccc(C(F)(F)F)c1	95883321	MJLKOKAURMZPFG-UHFFFAOYSA-N	213.202	3.552	30	30	BHEC	in-vitro
CCCCCCCOC1=C(C)CCC1=O	111904873	DTNSBJIEHMLBJE-UHFFFAOYSA-N	210.317	3.610	30	30	BHEC	
CCCCCCCC[C@@H](C)C(=O)OC	85605545	ZWSMRUGTQTWTII-LLVKDONJSA-N	200.322	3.546	30	30	BHEC	
C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)CCC)C1	38645507	NFYWZJFDZXGDJZ-CHWSQXEVSA-N	222.328	3.631	30	30	BHEC	
CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	104962143	BGDCOEHXBFJKSF-OZTPJHRESA-N	218.340	3.594	30	30	BHEC	
N#C[C@@H](c1ccsc1)C1CCCCC1	33986629	LGYQFTRQQFYQBS-GFCCVEGCSA-N	205.326	3.936	30	30	BHEC	
CC1=CCCC(C)(C)[C@H]1CC[C@H](C)C=O	5767007	VDBFZEMBBKEKPI-AAEUAGOBSA-N	208.345	3.984	30	30	BHEC	
C=CCOC(=O)CCCCCCCCC	2564131	DQVOTEHORLHPRW-UHFFFAOYSA-N	212.333	3.856	30	30	BHEC	
FC(F)=C(F)OC(F)(F)C(F)=C(F)F	111882676	NKCGXGYJCHOICG-UHFFFAOYSA-N	228.038	3.709	30	30	BHEC	
CCCCCCCCCCSCCN	95810413	OIWXLVBZDMAARO-UHFFFAOYSA-N	217.422	3.819	30	30	BHEC	
Cc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1	130828	JUZXKHLKEKEWPH-MDWZMJQESA-N	246.291	3.715	30	30	BHEC	
C=C(C)[C@H]1CCC(C)=C1C[C@@H](C)COC(C)=O	5766529	RCULSNWXGDTJBO-BXUZGUMPSA-N	236.355	3.878	30	30	BHEC	
CCCCCCCCCCCC(=O)N1CC1	2006012	XLOMPIAMFZQSFP-UHFFFAOYSA-N	225.376	3.750	30	30	BHEC	
C=C(C[C@H](C)CO)[C@@H]1CC=C(C)C1(C)C	34965013	DGHXZJZALPECTJ-GWCFXTLKSA-N	208.345	3.554	30	30	BHEC	
C=C(C)[C@H]1CCC(C)=C1C[C@H](C)COC(C)=O	5766532	RCULSNWXGDTJBO-SMDDNHRTSA-N	236.355	3.878	30	30	BHEC	
CCCCC#CCCCCCCOC(C)=O	5510163	MOQHPDPEMFZABV-UHFFFAOYSA-N	224.344	3.694	30	30	BHEC	
N#Cc1sc2ccccc2c1Br	259887518	WAIYAUSEFDBRMT-UHFFFAOYSA-N	238.109	3.535	30	30	BHEC	
CC(C)=Nc1c(Cl)ccc(O)c1Cl	33606956	JJMJCJRISFLLDK-UHFFFAOYSA-N	218.083	3.811	30	30	BHEC	
N#Cc1c(Cl)nc2c(F)cccc2c1Cl	694971646	JMYZUAVWYUXBGH-UHFFFAOYSA-N	241.052	3.552	30	30	BHEC	
O=C(C(F)=C1CCCC1)c1ccccc1	39055347	JNABDNAFYAYAGX-UHFFFAOYSA-N	204.244	3.667	30	30	BHEC	
CCC(/C=C/B1OC(C)(C)C(C)(C)O1)CC	307160180	DFGRRPBVSHPHHC-MDZDMXLPSA-N	224.153	3.610	30	30	BHEC	
CCB(CC)OC(C)(C)C#C[Si](C)(C)C	195761311	HYZTUKWXSRSYQC-UHFFFAOYSA-N	224.229	3.694	30	30	BHEC	
C/C(=N\O)c1sc2scc(C)c2c1C	126023	VNRNZOKQGWBYHV-YRNVUSSQSA-N	225.338	3.778	30	30	BHEC	
C=C[C@H](C)CC(=O)C1=CCCC(C)(C)C1	6036087	UUQUGOSCTSPPIO-NSHDSACASA-N	206.329	3.904	30	30	BHEC	
SCc1ccc(Oc2ccccc2)cc1	77308478	RRKYCOIMYWGAMS-UHFFFAOYSA-N	216.305	3.909	30	30	BHEC	
CC(C)=C1C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC1=O	205006030	BRHJBHVGLHMQCU-UVUVOCPQSA-N	234.339	3.570	30	30	BHEC	
C=C1CC[C@H](C)C(C)(C)[C@H]1/C=C/C(C)=O	100154733	MVPDTCQYNRKWJA-SXDPYWSBSA-N	206.329	3.760	30	30	BHEC	
N#CC1(c2ccc(F)cc2F)CCCCC1	83882285	GJCMAAIIVRTVJX-UHFFFAOYSA-N	221.250	3.690	30	30	BHEC	in-vitro
C=CC(=O)OC[C@@H](C)CCCCCCC	111900151	DYJRZZRIXYRTMH-LBPRGKRZSA-N	212.333	3.712	30	30	BHEC	
CCCCCCCCCCC/C(N)=N\O	95810840	KVACUYQANHDHQF-UHFFFAOYSA-N	214.353	3.654	30	30	BHEC	
N#Cc1ccc(/C=N/c2ccc(Cl)cc2)cc1	143277	VATCYDHOZGUYKB-LICLKQGHSA-N	240.693	3.962	30	30	BHEC	
[N-]=[N+]=Nc1ccc(Br)c(F)c1	83826772	ITQFFTWQOVFGPB-UHFFFAOYSA-N	216.013	3.530	30	30	BHEC	
CCCCCCCCO[C@H](C)OCC	140911510	NQUWVHRLYOEDBH-GFCCVEGCSA-N	202.338	3.746	30	30	BHEC	
C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)=CC[C@H]2C1	256090693	PUKGQEFEWDTAKS-AJNGGQMLSA-N	220.356	3.696	30	30	BHEC	
CCCCCCCC[P@@](=O)(O)OCC	100313900	IMCARZNNWXRLAN-UHFFFAOYSA-N	222.265	3.569	30	30	BHEC	
C(CCCCC[C@@H]1CO1)CCCC[C@H]1CO1	34065045	GMOUFZQRQCICEI-OKILXGFUSA-N	226.360	3.685	30	30	BHEC	
C=C[C@]1(OC(C)=O)CCCC[C@H]1[C@H](C)CC	31475204	KOSQMCNVEGXSCQ-XBFCOCLRSA-N	224.344	3.711	30	30	BHEC	
C=CCc1c(Cl)cccc1Br	306469411	URFZYHHNTPWMDR-UHFFFAOYSA-N	231.520	3.831	30	30	BHEC	
C=C(C)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1	15201148	NMALGKNZYKRHCE-CXTNEJHOSA-N	220.356	3.984	30	30	BHEC	
CC(=NO)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1	309148773	DIRRYKFZMWOFDR-KBPBESRZSA-N	217.312	3.764	30	30	BHEC	
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C	4098308	FGCUSSRGQNHZRW-UMVBOHGHSA-N	218.340	3.904	30	30	BHEC	endogenous,in-man
C=CCSc1ccccc1Br	96979070	DSCVOFVZYMPYPA-UHFFFAOYSA-N	229.142	3.727	30	30	BHEC	
C=C1S/C(=N/c2cccc(C)c2)NC1(C)C	167433	BJPODPFNQSXTOS-UHFFFAOYSA-N	232.352	3.611	30	30	BHEC	
N#CCCN(Cc1ccccc1)c1ccccc1	19804343	ZTTPWPKJVSSSMW-UHFFFAOYSA-N	236.318	3.607	30	30	BHEC	
C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=CC[C@H]2C1	256091200	VGHRNFJTQACVIZ-YDHLFZDLSA-N	218.340	3.904	30	30	BHEC	
CS/C(=N/C#N)Sc1ccccc1Cl	4290414	DRHCVTARQLZMQG-XFXZXTDPSA-N	242.756	3.632	30	30	BHEC	
C=C(C)[C@H]1C[C@H]2[C@@H](CO)CCC[C@@H](C)[C@H]2C1	256082959	FESUBAPWUIYMFG-RYPNDVFKSA-N	222.372	3.633	30	30	BHEC	
C=C(C)C(=O)OCC[C@@H](C)CC(C)(C)C	2572027	BBPSWYWJFWHIHC-LLVKDONJSA-N	212.333	3.568	30	30	BHEC	
C/C(=C1\N=NC(C)(C)[C@@H]1C#N)c1ccccc1	39110778	ATXWDVVAQNUVGL-GMCKNXKJSA-N	225.295	3.802	30	30	BHEC	
CC1=CCCC(C)(C)[C@@H]1CC[C@H](C)C=O	5766959	VDBFZEMBBKEKPI-WCQYABFASA-N	208.345	3.984	30	30	BHEC	
CC1(C)CC[C@H]2O[C@]23C(C)(C)[C@@H]2CC[C@]13C2	2567594	VQHLGZRKOZIABH-FIXIBIHLSA-N	220.356	3.770	30	30	BHEC	
CCCCCCCCCCCOC[C@@H]1CO1	2570020	HNJSJLKMMRCGKX-CQSZACIVSA-N	228.376	3.933	30	30	BHEC	
CCCCCCCC(=O)NC1CCCCC1	3160623	RHOCTPBIKTXDST-UHFFFAOYSA-N	225.376	3.796	30	30	BHEC	
N#Cc1cccc(/C=C/c2ccccc2)c1	33847006	CWLWKFGHSCEUQB-MDZDMXLPSA-N	205.260	3.729	30	30	BHEC	
CCCCCCCCC(C(C)=O)C(C)=O	100058028	KOMWCCYRQJBJDF-UHFFFAOYSA-N	212.333	3.531	30	30	BHEC	
C[C@@H]1CC(=O)C=C2C[C@@H]3[C@H](C[C@@]21C)C3(C)C	256442356	LVQVBJGXSHXFKV-BXKLLYQPSA-N	218.340	3.594	30	30	BHEC	
O=C1/C(=C\[C@@H]2CC=CCC2)Cc2ccccc21	1041966	GNSRLPKYMBQBLK-XTCQQWIJSA-N	224.303	3.708	30	30	BHEC	
C(CCCCC[C@H]1CO1)CCCC[C@H]1CO1	34065047	GMOUFZQRQCICEI-KBPBESRZSA-N	226.360	3.685	30	30	BHEC	
CCCCCCCC[C@H](C)C(=O)OC	2578923	ZWSMRUGTQTWTII-NSHDSACASA-N	200.322	3.546	30	30	BHEC	biogenic
C=C(C)[C@@H]1C[C@@H]2[C@H](C)CCC[C@@H](CO)[C@@H]2C1	256082957	FESUBAPWUIYMFG-KHMAMNHCSA-N	222.372	3.633	30	30	BHEC	
CC[C@]1(c2cccc(OC)c2)CCCC/C1=N\O	4698683	DXQBIKXUBNQJPG-DPEHCCBOSA-N	247.338	3.747	30	30	BHEC	
CC1=CCCC(C)(C)[C@H]1CC[C@@H](C)C=O	5767002	VDBFZEMBBKEKPI-YPMHNXCESA-N	208.345	3.984	30	30	BHEC	
CC1=CC[C@@H]([C@H](C)/C=C/CCC=O)CC1	135979919	MAFITFSDTGHHDL-IOKDEZFASA-N	206.329	3.904	30	30	BHEC	
Cc1ccc(C=CC(=O)c2ccc(F)cc2)o1	2265272084	WCFPLTFZUCXEDH-UHFFFAOYSA-N	230.238	3.623	30	30	BHEC	
C=C1SC(Nc2ccccc2OC)=NC1(C)C	4693101	DQLHUQCYCSOLCZ-UHFFFAOYSA-N	248.351	3.502	30	30	BHEC	
CC1=C2CC[C@H](C)C[C@@H]2[C@@H](C(C)C)CC1=O	238790952	BAXDUIVVBWNUFA-GDLCADMTSA-N	220.356	3.984	30	30	BHEC	
N#CCCCCc1nc2ccccc2s1	45237943	NIXVOTCDTSMFIF-UHFFFAOYSA-N	216.309	3.533	30	30	BHEC	
CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	104962151	BGDCOEHXBFJKSF-FUTJPDQTSA-N	218.340	3.594	30	30	BHEC	
C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CCC)C1	38645515	NFYWZJFDZXGDJZ-STQMWFEESA-N	222.328	3.631	30	30	BHEC	
CCCCCCCCCCOCC[C@H](C)O	1997332	UCMHUESBHQTSMQ-AWEZNQCLSA-N	230.392	3.915	30	30	BHEC	
C#Cc1cc(Cl)c(Cl)c(Cl)c1	404236525	AXMIZQCXBMWSRI-UHFFFAOYSA-N	205.471	3.628	30	30	BHEC	
C(=NNc1cccc2cccnc12)c1ccccc1	252617531	KVBAKISPEJCLJV-UHFFFAOYSA-N	247.301	3.681	30	30	BHEC	
C(=N/C1CC1)\c1ccc(-c2ccccc2)cc1	1025351	SMDQGQUZFQVVHK-SFQUDFHCSA-N	221.303	3.935	30	30	BHEC	
[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1F	229214138	MWEAGOMWMNQMLV-UHFFFAOYSA-N	205.114	3.786	30	30	BHEC	
N#Cc1cc(Cl)cc(C(F)(F)F)c1Cl	575695875	ZFAOXVJQIVVIEQ-UHFFFAOYSA-N	240.011	3.884	30	30	BHEC	
C=CC[C@H](/C=C/CCCCC)OC(C)=O	5820039	ZONKUAQAAHCPFG-YGNAEDSMSA-N	210.317	3.631	30	30	BHEC	
CCCCCCCCCC/C=C/S(=O)(=O)O	111486101	INEXVHNZGZMSSV-VAWYXSNFSA-N	248.388	3.919	30	30	BHEC	
CC(C)(C)C/C=C/B1OC(C)(C)C(C)(C)O1	2265384960	LEEWEPVDGUQULP-CSKARUKUSA-N	224.153	3.610	30	30	BHEC	
CCCC[C@H](CNCCS)C1CCCC1	96328025	TWDNKWRABOLRMV-CYBMUJFWSA-N	229.433	3.502	30	30	BHEC	
F/C=C1\C[C@@]2(F)C=C[C@@]1(F)C(F)(F)C2(F)F	137820026	JCDPRAPWEUDPKW-UGLWGPHMSA-N	246.125	3.501	30	30	BHEC	
CC(C)=C1C/C=C(\C)CC[C@H]2O[C@@]2(C)CC1=O	219126762	BRHJBHVGLHMQCU-BKTZVYDRSA-N	234.339	3.570	30	30	BHEC	
O=C1C=C(c2cccc(C(F)(F)F)c2)CCC1	75864778	BYNXYUPDFQYUAY-UHFFFAOYSA-N	240.224	3.842	30	30	BHEC	
C#C[C@@H](c1ccccc1)c1ccc(CC)o1	39101451	YXGDMQLMFOBXDG-AWEZNQCLSA-N	210.276	3.607	30	30	BHEC	
Cc1cc(C#N)c2c(c1)-c1ccccc1CC2	1038977	UAEHPWMNGHXJFD-UHFFFAOYSA-N	219.287	3.632	30	30	BHEC	
C[C@@H]1CC(=O)C=C2C[C@@H]3[C@H](C[C@]21C)C3(C)C	256442360	LVQVBJGXSHXFKV-JWFUOXDNSA-N	218.340	3.594	30	30	BHEC	
CC(=NO)c1ccc(-c2ccc(F)cc2)s1	308864884	OOKUFFFZIMRMGB-UHFFFAOYSA-N	235.283	3.752	30	30	BHEC	
CC(C)[C@@H]1C=CC2=CC(=O)C[C@@H](C)[C@]2(C)C1	38171744	JTDZJRBVWBCEDX-JMSVASOKSA-N	218.340	3.760	30	30	BHEC	
N#Cc1ccc2[nH]c(Cc3ccccc3)cc2c1	66347705	VKYBDBGOLWABIR-UHFFFAOYSA-N	232.286	3.630	30	30	BHEC	
CCCCCCCC(=O)c1ccc(CCO)cc1	138868512	SMEKUNROPXNPGN-UHFFFAOYSA-N	248.366	3.765	30	30	BHEC	
C=CCC1(O)C(C)(C)CCCCC1(C)C	5762244	FFYUAKBJWFOMLK-UHFFFAOYSA-N	210.361	3.920	30	30	BHEC	
CCCCCCCCCC[n+]1ccn(C)c1C	79594270	KRUCABBEJFQKBD-UHFFFAOYSA-N	237.411	3.762	30	30	BHEC	
Fc1ccc([C@H](S)c2ccccc2)cc1	20476497	QQQXNBWQBFRLIU-CYBMUJFWSA-N	218.296	3.845	30	30	BHEC	in-vitro
C=C1S/C(=N\c2cc(C)cc(C)c2)NC1(C)C	13463919	MXDHEAGZVKHLNN-UHFFFAOYSA-N	246.379	3.920	30	30	BHEC	
C#C/C(=C/[C@H]1O[C@]1(C)CCC)c1ccccc1	223689943	AVQXNZUOJCBYIZ-RBXSHCMTSA-N	226.319	3.661	30	30	BHEC	
CC(C)=CC(=O)C1=C(c2ccoc2)CC[C@@H]1C	2007582	UFRHZDWJDMQBIC-NSHDSACASA-N	230.307	3.998	30	30	BHEC	biogenic,in-vitro
C=CC[C@@H](Cc1csc2ccccc12)C(=O)O	38613273	VUUQWXGBGKFKDF-JTQLQIEISA-N	246.331	3.721	30	30	BHEC	
C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO	2507983	OJYKYCDSGQGTRJ-GQYWAMEOSA-N	220.356	3.698	30	30	BHEC	endogenous,in-man
C=C[C@@H](CSCC)O[C@@H](C=C)CSCC	96334532	LJGQQCJYCNRUJP-RYUDHWBXSA-N	246.441	3.618	30	30	BHEC	
C=C1CC[C@@H](O)C(=C)CC[C@@H]2[C@@H]1CC2(C)C	13383856	CIIYOYPOMGIECX-MGPQQGTHSA-N	220.356	3.696	30	30	BHEC	biogenic
C#C[C@](C)(CCC=C(C)C)O[C@@H](C)OCC	5861257	CGENMIVCMHPWGS-UONOGXRCSA-N	224.344	3.524	30	30	BHEC	
C/C1=C/C(=O)c2c(C)coc2C/C(C)=C\CC1	33955350	XVOHELPNOXGRBQ-LXQMTTSMSA-N	230.307	4.000	30	30	BHEC	
CSC1=CC(=O)/C(=C\c2ccccc2)S1	15444008	DHFAGGXMBJSCHU-YRNVUSSQSA-N	234.345	3.548	30	30	BHEC	
CC[C@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	199592050	WHMUSDTWJRKCSL-GCQYFTOKSA-N	236.164	3.515	30	30	BHEC	
Cc1cc(SCC#N)c(Cl)cc1Cl	4300372	TWEPKKMTDAQVEG-UHFFFAOYSA-N	232.135	3.918	30	30	BHEC	
C=C(C)c1cc2cc(C(C)=O)ccc2o1	897756	DMYZBECNVZSNRN-UHFFFAOYSA-N	200.237	3.669	30	30	BHEC	biogenic,in-vitro
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC(C)=CC[C@@H]2C1	38171571	PUKGQEFEWDTAKS-LJISPDSOSA-N	220.356	3.696	30	30	BHEC	
C[C@@H]1CC(=O)C=C2CC[C@H](C(C)(C)C)C[C@@H]21	256090319	NPEWVIACCSYRRQ-SCDSUCTJSA-N	220.356	3.984	30	30	BHEC	
N#Cc1ccc(-c2ccc3[nH]ccc3c2)cc1	6863176	POHRJJCEWJUVEY-UHFFFAOYSA-N	218.259	3.707	30	30	BHEC	
CCCCB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1	196585589	IMUJPBOUZJFWJB-UHXUPSOCSA-N	236.164	3.515	30	30	BHEC	
CCCCCCCCCSCC(=O)O	79559085	QEQRXSPASCWCFT-UHFFFAOYSA-N	218.362	3.555	30	30	BHEC	
C#C[C@](C)(CCC=C(C)C)O[C@H](C)OCC	5860760	CGENMIVCMHPWGS-ZIAGYGMSSA-N	224.344	3.524	30	30	BHEC	
CC1=C2CC[C@H](C)C[C@H]2[C@@H](C(C)C)CC1=O	6037448	BAXDUIVVBWNUFA-ZLKJLUDKSA-N	220.356	3.984	30	30	BHEC	
N#CCC(=O)c1ccc(Cl)c2ccccc12	38284350	UZJZOCCJBUJHPF-UHFFFAOYSA-N	229.666	3.590	30	30	BHEC	
c1cc(C2CCCCC2)ccc1OC[C@H]1CO1	38171454	PWOUMDUXOSIEIV-HNNXBMFYSA-N	232.323	3.512	30	30	BHEC	
C=C(C)C(=O)OC[C@H](C)CCCCCC	5820408	MBKJMZOZZHUVLO-GFCCVEGCSA-N	212.333	3.712	30	30	BHEC	
CCCC[C@@H](CNCCS)C1CCCC1	96328024	TWDNKWRABOLRMV-ZDUSSCGKSA-N	229.433	3.502	30	30	BHEC	
C/C=C/C(=O)C1=C(C)CC[C@H](C(C)C)C1	111901907	PIRRESNWUUEAOS-FYJFLYSWSA-N	206.329	3.904	30	30	BHEC	
C=C(Br)C[C@@H](C#N)c1ccccc1	15042732	PCUOXYSNHJPTSS-NSHDSACASA-N	236.112	3.592	30	30	BHEC	
N#Cc1c(Cl)cccc1OCc1ccccc1	85645	CEFUICQUABSEPM-UHFFFAOYSA-N	243.693	3.791	30	30	BHEC	
C=C(C)[C@@H]1CC(=O)[C@]2(C)CC(C)=CC[C@H]2C1	5457640	VGHRNFJTQACVIZ-KCQAQPDRSA-N	218.340	3.904	30	30	BHEC	
CCC#CCCCCCCCCCCO	5767911	ZAQQXTXRYPDIEV-UHFFFAOYSA-N	210.361	3.903	30	30	BHEC	
C=C1S/C(=N\c2ccc(C)cc2)NC1(C)C	13463932	PAODIWRCHOVMPS-UHFFFAOYSA-N	232.352	3.611	30	30	BHEC	
C=CCCCCCCC[C@@H](C)SC(=N)N	96328137	FIPLDDZQAPNJDK-LLVKDONJSA-N	228.405	3.918	30	30	BHEC	
C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=CC[C@@H]2C1	256091198	VGHRNFJTQACVIZ-GUTXKFCHSA-N	218.340	3.904	30	30	BHEC	
C/C(=N/Nc1ccccc1)c1ccccc1	13304788	CPSCIFXVLXCFIQ-QINSGFPZSA-N	210.280	3.523	30	30	BHEC	
O/N=C(\c1ccccc1)c1ccc(Cl)cc1	4693328	NIMKUYDSEKAHMG-FYWRMAATSA-N	231.682	3.567	30	30	BHEC	
Cc1ccc(C=Nc2sccc2C#N)cc1	254294069	PLMNWSRRLPBNNI-UHFFFAOYSA-N	226.304	3.679	30	30	BHEC	
CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)C=O	5766977	AISADLWIINCFJS-HOVLTTNMSA-N	206.329	3.760	30	30	BHEC	
C#CC(C)(C)NCc1c(C)c(C)c(C)c(C)c1C	63591315	UPILMCXNNDRKCM-UHFFFAOYSA-N	243.394	3.730	30	30	BHEC	
CCCCCCCCC(=O)OCCC	2515964	HCMSDHYNNJTLRW-UHFFFAOYSA-N	200.322	3.690	30	30	BHEC	
O/N=C(\c1ccccc1)[C@@H]1CC2CCC1CC2	4321917	SJRJHXJXHYQAPT-CQFXSTRISA-N	229.323	3.691	30	30	BHEC	
C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CCC)C1	38645510	NFYWZJFDZXGDJZ-OLZOCXBDSA-N	222.328	3.631	30	30	BHEC	
CC(=NO)c1ccc(-c2ccccc2)s1	379574369	HVGHVIACTNKFLO-UHFFFAOYSA-N	217.293	3.613	30	30	BHEC	
C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC(C)C)C1	3604056	GGESQBHSIRCDBW-KBPBESRZSA-N	236.355	3.877	30	30	BHEC	
C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)CCC)C1	38645108	AQCLKGPUNWCCQN-AVGNSLFASA-N	224.344	3.711	30	30	BHEC	
C=C[C@]1(OC(C)=O)CCCC[C@@H]1[C@@H](C)CC	31475215	KOSQMCNVEGXSCQ-YUTCNCBUSA-N	224.344	3.711	30	30	BHEC	
C[C@@H](C#N)c1ccc(C(=O)c2cccs2)cc1	6020008	OFGUULGKDTVNML-JTQLQIEISA-N	241.315	3.606	30	30	BHEC	
Cc1cccc(C)c1N=C1SCCS1	74099	YBUQRQJGQNXKEO-UHFFFAOYSA-N	223.366	3.771	30	30	BHEC	
C=C(C)C(=O)OCCCCCCC(C)C	137578291	XFZOHDFQOOTHRH-UHFFFAOYSA-N	212.333	3.712	30	30	BHEC	
CCCCCCCC(=O)Oc1ccc(O)cc1	100295216	LFSWQJOBXQBXAT-UHFFFAOYSA-N	236.311	3.658	30	30	BHEC	
CSC(=CC(=O)c1cccc(F)c1)SC	34317766	CGGPQWFRUOOXFA-UHFFFAOYSA-N	242.340	3.576	30	30	BHEC	
C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]31CO1	117585049	JOFOGAWAGWXVMG-MUGBGTHKSA-N	220.356	3.628	30	30	BHEC	
C#CCCO[C@@H]1CCC[C@@](C)(C(C)C)C1	96341634	OFDQQGDDVGCRSI-ZIAGYGMSSA-N	208.345	3.631	30	30	BHEC	
CC(=NO)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1	309148777	DIRRYKFZMWOFDR-ZIAGYGMSSA-N	217.312	3.764	30	30	BHEC	
CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1	87690	JPJUFVNCHVWWSO-UHFFFAOYSA-N	248.347	3.937	30	30	BHEC	
CCCC[C@]1(CCC=O)C[C@H]2CC[C@H]1C2	267330441	XFSYDOVQWOWCKZ-IHRRRGAJSA-N	208.345	3.962	30	30	BHEC	
Oc1ccc(C=Nc2ccc(Cl)cc2)cc1	254501317	QNBYXBOWHMRRAX-UHFFFAOYSA-N	231.682	3.796	30	30	BHEC	
N#Cc1cn(-c2ccccc2)c2ccccc12	143103487	NZSBDBGFKUZJMZ-UHFFFAOYSA-N	218.259	3.502	30	30	BHEC	
CCc1cc(Br)c(Cl)c(C#N)c1	263620154	APMOOHFEKKEXHV-UHFFFAOYSA-N	244.519	3.537	30	30	BHEC	
COc1cc(C#N)c2ccc3ccccc3c2c1	133650	LUFDEFZTDTXFCP-UHFFFAOYSA-N	233.270	3.873	30	30	BHEC	
Clc1ccc(N=C2SCCS2)cc1	74134	ZFOLZESUWMIGLA-UHFFFAOYSA-N	229.757	3.808	30	30	BHEC	
CCCCCCCCCCCCNC[C@H](C)O	110163433	QZOMSYGNYBDMCH-HNNXBMFYSA-N	243.435	3.878	30	30	BHEC	
CCCCCCCCCOC(=O)CC	100312683	MPSVBCFDONBQFM-UHFFFAOYSA-N	200.322	3.690	30	30	BHEC	
CCCCCCCCCC(=O)OCCS	100300463	ZXNNPJMEFLZCMP-UHFFFAOYSA-N	232.389	3.600	30	30	BHEC	
CCCCCCCCn1scc(Cl)c1=O	111420860	PHXZQPLQBTYCFV-UHFFFAOYSA-N	247.791	3.924	30	30	BHEC	
CC(=O)/C(C)=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C	256081469	PBKBMLILZYXPBO-XMZVZTNKSA-N	206.329	3.760	30	30	BHEC	
SCc1cccc(Oc2ccccc2)c1	34277505	BBYMAHJPOVVDMU-UHFFFAOYSA-N	216.305	3.909	30	30	BHEC	
N#CCCCc1ccc(Cl)c(Cl)c1	95829622	YZGXEAKPVOFBSJ-UHFFFAOYSA-N	214.095	3.840	30	30	BHEC	in-vitro
C#CCCO[C@@H]1CCC[C@](C)(C(C)C)C1	96341635	OFDQQGDDVGCRSI-KGLIPLIRSA-N	208.345	3.631	30	30	BHEC	
CCCCB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	256421986	IMUJPBOUZJFWJB-GFQSEFKGSA-N	236.164	3.515	30	30	BHEC	
C=C[C@@]1(OC(C)=O)CCC[C@@H]1CC=C(C)C	5158888	URFMDPOQTRBASQ-ZIAGYGMSSA-N	222.328	3.631	30	30	BHEC	
CCCCCCCCCCOC(=O)CCS	111875265	XIZMMPKZMJWKFV-UHFFFAOYSA-N	246.416	3.990	30	30	BHEC	
C(#Cc1ccccc1)/C=C/C#Cc1ccccc1	96328834	ZZOLVPYFGLQRQS-OWOJBTEDSA-N	228.294	3.646	30	30	BHEC	
c1cc(C2CCCCC2)ccc1OC[C@@H]1CO1	38171453	PWOUMDUXOSIEIV-OAHLLOKOSA-N	232.323	3.512	30	30	BHEC	
CCCCCCCCCC[C@H](O)CS	100301877	GGMUJCCSBRQVTP-LBPRGKRZSA-N	218.406	3.808	30	30	BHEC	
CC1=CC[C@H]([C@H](C)/C=C/CCC=O)CC1	135979907	MAFITFSDTGHHDL-HXINVUTJSA-N	206.329	3.904	30	30	BHEC	
C=CC(=O)c1ccccc1OCc1ccccc1	309946427	DJMFJYDVQQPGQS-UHFFFAOYSA-N	238.286	3.634	30	30	BHEC	
[N-]=[N+]=Nc1ccc(F)c(C(F)(F)F)c1	40713109	REDVERRORBBBBM-UHFFFAOYSA-N	205.114	3.786	30	30	BHEC	in-vitro
C=C1CC[C@@H]2[C@@H](CC2(C)C)C(=C)CC[C@@H]1O	14920714	CIIYOYPOMGIECX-MJBXVCDLSA-N	220.356	3.696	30	30	BHEC	biogenic
C=C[C@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(=C)C	100824325	ZVMJXSJCBLRAPD-DZGCQCFKSA-N	230.307	3.711	30	30	BHEC	endogenous,in-man
C=C[C@@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C	22002487	DLEFXRUYVNNBFL-ROJDOSBLSA-N	246.350	3.571	30	30	BHEC	
C[C@H](Oc1ccccc1C#N)c1ccccc1	20077430	SFKUHQBTHQVXIV-LBPRGKRZSA-N	223.275	3.698	30	30	BHEC	
CCCCCCCCC(=O)OC(C)C	2564119	DVFZGWDMFKTMFQ-UHFFFAOYSA-N	200.322	3.689	30	30	BHEC	endogenous,in-man
C#C[C@H](c1ccccc1)c1ccc(CC)o1	39101452	YXGDMQLMFOBXDG-CQSZACIVSA-N	210.276	3.607	30	30	BHEC	
Cc1ccc(Oc2ccccc2C=NO)cc1	254387078	NSDKIRMVHAJUHF-UHFFFAOYSA-N	227.263	3.595	30	30	BHEC	
N#Cc1sccc1COc1ccc(Cl)cc1	107580	UQBOSONJNNQPOM-UHFFFAOYSA-N	249.722	3.852	30	30	BHEC	
CCC(=O)/C=C/[C@@H]1CC(C)=C[C@H](C)[C@@H]1C	111408928	BDPMZGRDZVBAGE-PDSHNHIRSA-N	206.329	3.760	30	30	BHEC	
CC[C@@H](CCCC=O)c1ccc(C)cc1	33637361	ZLJBIAXKACXRHZ-ZDUSSCGKSA-N	204.313	3.858	30	30	BHEC	
C=C(C)[C@@H]1CCC(C)=C1C[C@H](C)COC(C)=O	5766495	RCULSNWXGDTJBO-FZMZJTMJSA-N	236.355	3.878	30	30	BHEC	
C=C[C@]1(OC(C)=O)CCC[C@@H]1CC=C(C)C	5158891	URFMDPOQTRBASQ-KGLIPLIRSA-N	222.328	3.631	30	30	BHEC	
CCC(=O)/C=C/[C@@H]1CC(C)=C[C@H](C)[C@H]1C	256081167	BDPMZGRDZVBAGE-UDCITMJMSA-N	206.329	3.760	30	30	BHEC	
CC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1	100380510	XGQWIZYOHSRQEN-LZYBPNLTSA-N	243.228	3.777	30	30	BHEC	
CCCCCCCCCCCC[C@H](N)CN	59260572	BFULMBAYDYVSRO-AWEZNQCLSA-N	228.424	3.583	30	30	BHEC	
C[C@@H]1CC(=O)C=C2CC[C@@H](C(C)(C)C)C[C@@H]21	38171694	NPEWVIACCSYRRQ-MPKXVKKWSA-N	220.356	3.984	30	30	BHEC	
C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@H]2C(C)C)[C@H]1C	256874137	LEPGSXUGAUWCHA-HLZFJGBKSA-N	234.383	3.654	30	30	BHEC	
CCCC[C@@]1(CCC=O)C[C@H]2CC[C@H]1C2	267330442	XFSYDOVQWOWCKZ-MELADBBJSA-N	208.345	3.962	30	30	BHEC	
C=C(C)c1cc2cc3ccc(=O)oc3cc2o1	13372799	ILVSRSSJBQSUJM-UHFFFAOYSA-N	226.231	3.572	30	30	BHEC	biogenic
CC[C@@]1(c2cccc(OC)c2)CCCC/C1=N\O	18068969	DXQBIKXUBNQJPG-IDTYTIONSA-N	247.338	3.747	30	30	BHEC	
C=C1CC[C@@H]2[C@@H](CC2(C)C)C(=C)CC[C@H]1O	13383855	CIIYOYPOMGIECX-BFHYXJOUSA-N	220.356	3.696	30	30	BHEC	biogenic
C=C(C)[C@@H]1CC=C(COC(=O)CC(C)C)CC1	3604058	YOKIAMRQWJSVRG-CQSZACIVSA-N	236.355	3.878	30	30	BHEC	
C=CCc1ccc(OCCCC)c(OC)c1	33607537	UHKLUPWESCIICB-UHFFFAOYSA-N	220.312	3.603	30	30	BHEC	
CC[C@@H]1CS/C(=N\c2c(C)cc(C)cc2C)N1	13467645	SOVRSTPUQDXNIB-GFCCVEGCSA-N	248.395	3.714	30	30	BHEC	
C[C@@H]1CC(=O)C=C2C[C@@H]3[C@@H](C[C@@]21C)C3(C)C	100115540	LVQVBJGXSHXFKV-QGMIFYJMSA-N	218.340	3.594	30	30	BHEC	
CCC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C	256081219	FDKVIOKCJHJJNX-MBWJUEOUSA-N	206.329	3.760	30	30	BHEC	
CC(C)(C)c1ccc(C(C)(C)C#N)cc1	34119815	XYGURMFNVKMOLN-UHFFFAOYSA-N	201.313	3.785	30	30	BHEC	
C#C[C@](C)(O)CC/C=C(\C)CCC=C(C)C	5158576	ZNVPGYAGXVEAFP-GOFCXVBSSA-N	220.356	3.844	30	30	BHEC	
C=CC(=O)OC[C@H](C)CCCCCCC	111900149	DYJRZZRIXYRTMH-GFCCVEGCSA-N	212.333	3.712	30	30	BHEC