smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCOc1ccc(C=NO)cc1OC	249802901	NPIYEUGVMDFDGE-UHFFFAOYSA-N	237.299	3.072	30	30	BGEC	
Fc1ccc([C@@]2(c3ccccc3F)CO2)cc1	82123349	LJDVCWKAVLHZGH-CQSZACIVSA-N	232.229	3.239	30	30	BGEC	
Cc1cc(C)c(C#N)c(Sc2ccccn2)n1	74994	SQZMZIOTFRTHNG-UHFFFAOYSA-N	241.319	3.116	30	30	BGEC	
C[C@@H](C#N)C(=O)Nc1cccc(Cl)c1Cl	44813521	UTAHQNHUSGFCIS-LURJTMIESA-N	243.093	3.092	30	30	BGEC	
CC(=NO)c1csc(-c2ccccc2)n1	242495117	FVKOYJDOHUHQMZ-UHFFFAOYSA-N	218.281	3.008	30	30	BGEC	
C=C(C)[C@H]1OC(C)(C)O[C@H]1c1ccccc1	32136034	CNGKFYANSCKHER-OLZOCXBDSA-N	218.296	3.455	30	30	BGEC	
CCCC(=O)C1=C(C)CCC(=O)C1(C)C	144435616	WLRXAHHQMZYAAT-UHFFFAOYSA-N	208.301	3.061	30	30	BGEC	
N#Cc1c(Cl)cccc1N[C@H]1CCSC1	141866	IVDOTYZPPLSSKY-QMMMGPOBSA-N	238.743	3.129	30	30	BGEC	
C#CC(CC)(CC)NC(=O)Nc1ccccc1	144085	DSEIPOPQPPIDBK-UHFFFAOYSA-N	230.311	3.000	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](C)C(=O)C[C@H]21	256446699	UCHJHXMSDQOFQM-WNWFYDSVSA-N	218.340	3.450	30	30	BGEC	
Fc1ncc(C(F)(F)F)cc1C(F)(F)F	196362885	VGTZJUOUIJJLLY-UHFFFAOYSA-N	233.086	3.258	30	30	BGEC	
C#CCOC(=O)Nc1cc(Cl)cc(Cl)c1	4335941	SERIKKMQKGNEEO-UHFFFAOYSA-N	244.077	3.175	30	30	BGEC	
CCOC(C)=NOc1ccccc1C(F)(F)F	242687812	UWJWTGMDCUCCBH-UHFFFAOYSA-N	247.216	3.454	30	30	BGEC	
CC(C)[C@](C#N)(CCN(C)C)c1ccccc1	2020637	JDFNKNOHDAMUJN-OAHLLOKOSA-N	230.355	3.056	30	30	BGEC	
C/C(=N\O)c1csc(-c2ccccc2)n1	4710062	FVKOYJDOHUHQMZ-MDWZMJQESA-N	218.281	3.008	30	30	BGEC	in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1	14452349	MROVETGJOLYNJI-UGFHNGPFSA-N	234.339	3.019	30	30	BGEC	biogenic
C=CCNc1ccc(C(F)(F)F)cc1C#N	36926930	IJIWVDKFMNFWON-UHFFFAOYSA-N	226.201	3.175	30	30	BGEC	in-vitro
CCCCC[C@@H](C)C(C)(C)[C@](C)(O)C#CO	113312773	UHAZERFSONZXLJ-TZMCWYRMSA-N	226.360	3.313	30	30	BGEC	
N#Cc1cc(F)cc(Br)c1Cl	263620190	RWLFCJCGORSVTE-UHFFFAOYSA-N	234.455	3.113	30	30	BGEC	
CC1(C)CCCc2cc(C#N)c(Cl)nc21	86846029	WZAXZJFJGCBXFX-UHFFFAOYSA-N	220.703	3.221	30	30	BGEC	in-vitro
C/C=C/C=C1\C(=O)C=C(OCC)CC1(C)C	196587320	INULCSWYDCQSJW-ZOCAGLHBSA-N	220.312	3.408	30	30	BGEC	
C/C1=C/CC[C@@]2(C)O[C@H]2C(=O)c2c(C)coc2C1	102738096	CVIVANCKIBYAOP-HBXAWUERSA-N	246.306	3.211	30	30	BGEC	
CCCCCCCOB1O[C@@H](C)C[C@@H](C)O1	195758983	JJURZGHGBZDTGQ-TXEJJXNPSA-N	228.141	3.172	30	30	BGEC	
Clc1ccc(/C=N/N2CCCCC2)cc1	143401	ZEBXUPZBXMTIPC-GXDHUFHOSA-N	222.719	3.160	30	30	BGEC	
FC(F)(F)/C(Cl)=N/Cc1ccccc1	100681227	ZSRKHHOFCRGTQX-ZSOIEALJSA-N	221.609	3.386	30	30	BGEC	
CC(C)CB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	255996676	QGWQMLAZUPRXGK-GFQSEFKGSA-N	236.164	3.371	30	30	BGEC	
C=CCc1cc(OC)c(O)cc1C(C)(C)C	5355066	DNDJANVQFAOBRN-UHFFFAOYSA-N	220.312	3.427	30	30	BGEC	
CC(=NO)[C@H]1C[C@H]1c1ccc(Cl)cc1	254524396	PBHCUGBOUOHXDP-MNOVXSKESA-N	209.676	3.294	30	30	BGEC	
N#CC1(C2(O)CCCCC2)CCCCC1	21990454	ICCISKPVFQAFJZ-UHFFFAOYSA-N	207.317	3.156	30	30	BGEC	
C=C1C[C@H](c2ccccc2)O[C@@H]1OCC	39099315	DLTVNAPOLDROIE-OLZOCXBDSA-N	204.269	3.067	30	30	BGEC	
CC(C)[C@](C#N)(C[C@@H](C)N(C)C)c1ccccc1	2041279	WFLSCFISQHLEED-GDBMZVCRSA-N	244.382	3.444	30	30	BGEC	world
C#C[C@]1(OC(C)=O)CCCC[C@H]1[C@H](C)CC	31475019	PKVIIPGIGKYQFI-XBFCOCLRSA-N	222.328	3.158	30	30	BGEC	
C=C[C@H](C)O[PH](OCC)(OCC)OCC	604973096	HTJXNFIAPKXHNC-JTQLQIEISA-N	238.264	3.097	30	30	BGEC	
CCC(=NO)C12CC3CC(CC(C3)C1)C2	308542875	LLFZJPRDIIBXIQ-UHFFFAOYSA-N	207.317	3.443	30	30	BGEC	
CC(=NO)[C@H]1C[C@@H]1c1ccc(Cl)cc1	254524394	PBHCUGBOUOHXDP-GHMZBOCLSA-N	209.676	3.294	30	30	BGEC	
CCSc1ccc(C#N)cc1Br	149364452	PCXXSMMUPRJDBJ-UHFFFAOYSA-N	242.141	3.433	30	30	BGEC	
N#CCc1c(C(F)(F)F)[nH]c2ccccc12	90568554	WZRAXKDKGVWAFJ-UHFFFAOYSA-N	224.185	3.253	30	30	BGEC	
C=C[C@@H](C)O[PH](OCC)(OCC)OCC	604973097	HTJXNFIAPKXHNC-SNVBAGLBSA-N	238.264	3.097	30	30	BGEC	
Cc1ccc(Sc2ncccc2C=NO)cc1	254742985	FIOKAAQADGLOJY-UHFFFAOYSA-N	244.319	3.349	30	30	BGEC	
CCOc1cccc([C@H](C#N)C(C)C)c1	39099222	NDVPOBQLCINDGN-CYBMUJFWSA-N	203.285	3.348	30	30	BGEC	
CC1(C)OC(C)(C)c2nc(Cl)c(C#N)cc21	86927435	BJBPFHUCBBYMQO-UHFFFAOYSA-N	236.702	3.107	30	30	BGEC	
C[C@H](C=O)C[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]21	256603960	VNKKGPNWAJUTKI-WHCZJHEKSA-N	206.329	3.284	30	30	BGEC	
FC(F)=C(F)OC(F)(F)C(F)(F)Cl	5112586	CBHVWKVADDVCHE-UHFFFAOYSA-N	232.482	3.463	30	30	BGEC	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(C)=C3C[C@H]12	5950348	OTDVFDVEFZSECW-UXIGCNINSA-N	232.323	3.385	30	30	BGEC	endogenous,in-man
CCOC(=O)[C@H](C#N)CC[C@@H]1CC=C(C)C1(C)C	38634555	SYMWOPNVYXFROF-STQMWFEESA-N	249.354	3.462	30	30	BGEC	
O=C(C=Cc1c[nH]c2ccccc12)C(F)(F)F	2265267915	NVKOBNNCHGLNGA-UHFFFAOYSA-N	239.196	3.313	30	30	BGEC	
N#CCc1nc(-c2ccc(F)c(F)c2)cs1	113891	RJQWSDBGDRZBEN-UHFFFAOYSA-N	236.246	3.154	30	30	BGEC	
C#CCCCc1cccc(Br)c1	1536041369	KHJOMNAZUNWOSB-UHFFFAOYSA-N	223.113	3.405	30	30	BGEC	
[N-]=[N+]=Nc1c(F)c(F)c(F)c(F)c1F	13950912	ZDEIQGWACCNREP-UHFFFAOYSA-N	209.077	3.324	30	30	BGEC	in-vitro
CC(C)Cc1ccc([C@H](C)/C=N/O)cc1	5760162	TVVYFXMDNBMONX-ZECSTPGPSA-N	205.301	3.449	30	30	BGEC	
CC1(C)[C@H]2CC[C@](C)(C2)[C@]12CC(=O)C=CO2	255990066	NKHUZICKJDIEGB-GDLCADMTSA-N	220.312	3.075	30	30	BGEC	
[O-][N+](=Cc1ccccc1)CC1CCCCC1	2265233888	GXVHVQZVUCCDJH-UHFFFAOYSA-N	217.312	3.196	30	30	BGEC	
CCC[C@@](C)(C#N)/N=N/[C@H](C#N)CC(C)C	5649024	CVLPHLARBKIAPB-IYSAKQGKSA-N	220.320	3.459	30	30	BGEC	
C=C(C)[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H](CO)[C@@H]2C1	256311877	NNUOJGRBGBIPAE-TVDPOAAXSA-N	220.356	3.243	30	30	BGEC	
CC(=NO)c1cc(-c2ccc(Cl)cc2)no1	309158085	VUXOFBLFFAHKOX-UHFFFAOYSA-N	236.658	3.193	30	30	BGEC	
N#Cc1cc(Cl)c(F)cc1C(F)(F)F	307157302	PYNJQDRLMXMGFC-UHFFFAOYSA-N	223.556	3.370	30	30	BGEC	
N#Cc1cc(CC2CCCCC2)sc1N	198062009	ANVCRWNMJYTWGJ-UHFFFAOYSA-N	220.341	3.325	30	30	BGEC	
O/N=C1\CCCCCCCCC\C1=N/O	96334496	KAIGUKVIVGSZBF-DCIPZJNNSA-N	212.293	3.171	30	30	BGEC	
C/C(=N/OC[Si](C)(C)C)c1ccccc1	223731197	NLHKAHRODYPRNW-QBFSEMIESA-N	221.376	3.305	30	30	BGEC	
CC1(C)CCc2cc(C#N)c(Cl)nc2C1	6617210	RKICFLPSLQJSMF-UHFFFAOYSA-N	220.703	3.122	30	30	BGEC	
C(=N/c1nc2ccccc2s1)\c1ccccn1	2571633	XQJBJGMGECRVEP-OQLLNIDSSA-N	239.303	3.442	30	30	BGEC	
C#Cc1ccc(OC(F)(F)F)c(Cl)c1	1536088228	PYTVVABHLUTPPR-UHFFFAOYSA-N	220.577	3.220	30	30	BGEC	
N#Cc1ncoc1-c1ccc(C(F)(F)F)cc1	107940	VZNVFXMHLCYGQX-UHFFFAOYSA-N	238.168	3.232	30	30	BGEC	
CCCCCCC#CC(=O)OCC(C)C	103832890	TULZIKLJXPEPLR-UHFFFAOYSA-N	210.317	3.159	30	30	BGEC	
ON=C(c1ccccn1)[C@H]1C[C@@H]1c1ccccc1	254839439	LLTGJZQOEJPCRO-OLZOCXBDSA-N	238.290	3.064	30	30	BGEC	
CCC/C=C/C(=O)c1cc(C)c(O)c(C)c1O	1086463262	NVCDMNDQOPHHAQ-VOTSOKGWSA-N	234.295	3.254	30	30	BGEC	
Fc1ccc(CS)c(Br)c1	19414365	HUKYPGJEXPYZBE-UHFFFAOYSA-N	221.094	3.018	30	30	BGEC	
COc1ccc2c(c1)CCC(/C=N/O)=C2Cl	4389693	NQCLNWJMEBHAHN-VGOFMYFVSA-N	237.686	3.051	30	30	BGEC	
CS/C(=N\C#N)Sc1ccccc1F	4716412	UZDCJCTYNVROHE-FMIVXFBMSA-N	226.301	3.118	30	30	BGEC	
C=C[C@@H]1OC(C)(C)OC[C@@H]1c1ccccc1	198460153	NEXCBHKIFUSUQY-OLZOCXBDSA-N	218.296	3.108	30	30	BGEC	
C/N=C(/Nc1ccc(C)cc1C)SC	4347970	RFNVRCAVMLAETR-UHFFFAOYSA-N	208.330	3.064	30	30	BGEC	
CSC(=CC(=O)c1cccc(C#N)c1)SC	90556801	YMMDMBWZQLOAOF-UHFFFAOYSA-N	249.360	3.308	30	30	BGEC	
N#Cc1c(F)cccc1NC(=O)C1CCCCC1	156324	RHEAKIAWTJNUJM-UHFFFAOYSA-N	246.285	3.216	30	30	BGEC	
CCC/C=C/C(=O)c1cc(C)ccc1O	33845953	NSDJNGNCDPTUIW-AATRIKPKSA-N	204.269	3.240	30	30	BGEC	
C=C/C(C)=C/[C@H]1OC[C@@]2(C)CCC(=O)C(C)=C12	96334385	NYCIXAIPHCQNDD-HRNUACCPSA-N	232.323	3.203	30	30	BGEC	
N#C/N=C(\Cc1ccccc1)c1ccccc1	87492903	USJQZRCPCYAQGD-BMRADRMJSA-N	220.275	3.199	30	30	BGEC	
CC1=CC[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@]2(C1)O[C@@H]2C	256349041	AVJUDQZBROVIIP-KLVXDSBYSA-N	204.313	3.156	30	30	BGEC	
CCCCCCCCC(=O)OCCS	59448533	JDUBWWBPEXAGDB-UHFFFAOYSA-N	218.362	3.210	30	30	BGEC	
N#CC1(c2ccc(Br)s2)CCC1	84549315	MGRKOIQBOXGEKD-UHFFFAOYSA-N	242.141	3.456	30	30	BGEC	
Oc1ccccc1C=Nc1ccc(S)cc1	888086631	SQVORBMHKMUYHO-UHFFFAOYSA-N	229.304	3.432	30	30	BGEC	
Cc1ccc(N=Cc2ccccc2O)cc1C#N	254714587	XQZGMWSQWYZBJC-UHFFFAOYSA-N	236.274	3.323	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)[C@H](O)C[C@@H]21	256427715	KMDUBPCNOVJKNG-QMVGNSNGSA-N	220.356	3.242	30	30	BGEC	
C#C[C@@H]1CC2(CCCCC2)N1C(=O)OC(C)(C)C	2265384890	DRFVXXOITOERFG-GFCCVEGCSA-N	249.354	3.332	30	30	BGEC	
O=C(CC1=CC[C@@H](C2CCCCC2)CC1)NO	5413364	YESHEVGHJYMBED-CYBMUJFWSA-N	237.343	3.189	30	30	BGEC	
[N-]=[N+]=Nc1cccc(Br)c1[N+](=O)[O-]	306473417	DLMXARWKRYCQDK-UHFFFAOYSA-N	243.020	3.299	30	30	BGEC	
COc1ccc2cccc3c2c1C=CC3=O	68690	OWKBIWSNNQNYCI-UHFFFAOYSA-N	210.232	3.058	30	30	BGEC	
CC(C)(C)c1cc2cc([N+](=O)[O-])cc(C#N)c2[nH]1	71625040	BSJQIBDHKIHBHB-UHFFFAOYSA-N	243.266	3.245	30	30	BGEC	
Cc1cccc(/N=C2/NC(C)(C)C[C@@H](C)O2)c1	32133612	NIQRZQPGICFICB-LLVKDONJSA-N	232.327	3.160	30	30	BGEC	
C=C[C@@H](O)c1ccc(OC(C)(C)C)cc1	34017122	DLTNMUZAIIDTAP-GFCCVEGCSA-N	206.285	3.083	30	30	BGEC	
O=C1C=CC=CC1=C1Nc2ccccc2S1	2265347507	NSDGEQWRYXOZLN-UHFFFAOYSA-N	227.288	3.111	30	30	BGEC	
CSc1sc(C#N)c(C)c1-c1cc[nH]n1	125776	NSPNYLNOMRELNR-UHFFFAOYSA-N	235.337	3.040	30	30	BGEC	
CC/C(=C\N(C)C)C(=O)c1c(F)cccc1F	4693394	VTCUEDPHARPNQB-CMDGGOBGSA-N	239.265	3.003	30	30	BGEC	
CCCCCC/C=C(\C(C)=O)C(=O)OCC	103845154	KZQPCBQSLCLWQU-ZRDIBKRKSA-N	226.316	3.035	30	30	BGEC	
N#Cc1ccc(-c2ccc(C#N)c(F)c2)cc1F	1857524173	WLKXNXKOUXLXNG-UHFFFAOYSA-N	240.212	3.375	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)[C@@H](O)C[C@@H]21	256427721	KMDUBPCNOVJKNG-YIZGKYRPSA-N	220.356	3.242	30	30	BGEC	
CC(C)(C#N)c1cc(Br)cs1	84509478	HGGODRWWJAQQKR-UHFFFAOYSA-N	230.130	3.312	30	30	BGEC	
C#CCN[C@@H]1C[C@@H](c2ccccc2)c2ccccc21	1772820788	OCLSUFQGFBRCNZ-ZWKOTPCHSA-N	247.341	3.486	30	30	BGEC	
CN1c2ccc(Cl)cc2C(C)(C)[C@H]1CC=O	201185453	MZAJTIWGVJOVDQ-GFCCVEGCSA-N	237.730	3.025	30	30	BGEC	
C=C[C@H](O)c1ccc(OC(C)(C)C)cc1	34017123	DLTNMUZAIIDTAP-LBPRGKRZSA-N	206.285	3.083	30	30	BGEC	
[N-]=[N+]=Nc1ncc(Br)cc1Cl	236050545	YXFHXUGRIZLHQJ-UHFFFAOYSA-N	233.456	3.439	30	30	BGEC	
C[C@@H]1CCC[C@@H]1/C(=N/O)c1ccccc1	15923496	WESHMPKYQQWPMA-JUSQLACISA-N	203.285	3.301	30	30	BGEC	
CCO[C@@H]1CC(C)=C1C#Cc1ccccc1	39099928	IYGBYPRYLVLYLP-OAHLLOKOSA-N	212.292	3.163	30	30	BGEC	
N#C[C@@H](F)c1ccc(C(F)(F)F)cc1	59699578	XQRGQOVRUPVKJS-MRVPVSSYSA-N	203.138	3.240	30	30	BGEC	
C(=N/Cc1ccccc1)\c1cccs1	108553	WPNVWXYVHYQHQG-JLHYYAGUSA-N	201.294	3.367	30	30	BGEC	
CS/C(N)=N\c1cc(Cl)ccc1Cl	4381687	UAPVIXWXAQJTET-UHFFFAOYSA-N	235.139	3.303	30	30	BGEC	
N#CC1(c2cc(F)ccc2Br)CC1	238548279	UIXSYUVTHSXHEQ-UHFFFAOYSA-N	240.075	3.143	30	30	BGEC	
CCCc1c(C)nc(N)c(C#N)c1-c1ccco1	34965138	DCJLKXJEOJARAZ-UHFFFAOYSA-N	241.294	3.056	30	30	BGEC	
C=C(C)[C@@H]1CC[C@](C)(C(=O)[C@H]2CCCC2=O)C1=C	256091472	YJGPAVJDRYYIKH-XEZPLFJOSA-N	246.350	3.473	30	30	BGEC	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)C2(C)C	257419016	FRMCCTDTYSRUBE-VVSAWPALSA-N	220.356	3.386	30	30	BGEC	endogenous,in-man
N#CCCc1ccc(F)cc1Br	42406780	ODGWJNBLBSQNKG-UHFFFAOYSA-N	228.064	3.044	30	30	BGEC	
CC(C)(C)OC(=O)N[C@@H](CC#N)c1ccccc1	32297773	SRJNUIQSUXHIRY-LBPRGKRZSA-N	246.310	3.166	30	30	BGEC	
C=C1CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O	5766741	ITIGZFMSPAFZAE-WHOFXGATSA-N	234.339	3.019	30	30	BGEC	
CCc1cc(-c2cccc(C#N)c2)cc(C)n1	39102407	KCSRSZOSVPDXAX-UHFFFAOYSA-N	222.291	3.491	30	30	BGEC	
CC(C)C[C@H](C#N)C(=O)c1ccsc1	43375096	RKRATYRFYSLMEB-SNVBAGLBSA-N	207.298	3.117	30	30	BGEC	
C=C[C@H]1OC(C)(C)OC[C@H]1c1ccccc1	198460179	NEXCBHKIFUSUQY-QWHCGFSZSA-N	218.296	3.108	30	30	BGEC	
C#C[C@H]1CC2(CCCCC2)N1C(=O)OC(C)(C)C	2265384891	DRFVXXOITOERFG-LBPRGKRZSA-N	249.354	3.332	30	30	BGEC	
CC[C@](C#N)(c1ccccc1)c1ccc(N)cc1	133412	HFGGOFLVOQHOEV-INIZCTEOSA-N	236.318	3.488	30	30	BGEC	
COc1ccc(C/N=C/c2ccccc2)cc1	141912544	UHERNABOIPEDIY-LFIBNONCSA-N	225.291	3.314	30	30	BGEC	
CCC1=C2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2CCC1=O	4216572	DOTDLCMVUVGSDP-VRKREXBASA-N	248.366	3.243	30	30	BGEC	
C#CCc1ccc(OCc2ccccc2)cc1	95762407	LPIGDNMBOUWSAZ-UHFFFAOYSA-N	222.287	3.441	30	30	BGEC	
CC1=CC[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@]2(C1)O[C@@H]2C	256349045	AVJUDQZBROVIIP-LEZGYBIHSA-N	204.313	3.156	30	30	BGEC	
C#CC1(NC(=O)Nc2ccccc2)CCCCC1	144096	DYCZWQAPGPRTMF-UHFFFAOYSA-N	242.322	3.144	30	30	BGEC	
CCCCOc1ccc(CCS)cc1	71512314	STIKDMQVWIFPCM-UHFFFAOYSA-N	210.342	3.338	30	30	BGEC	
N#Cc1c(Cl)cccc1N[C@@H]1CCSC1	141868	IVDOTYZPPLSSKY-MRVPVSSYSA-N	238.743	3.129	30	30	BGEC	
C(#C[C@@]12CCCCC[C@@H]1O2)c1ccccc1	139334594	GEPXVJZRFFELBQ-GJZGRUSLSA-N	212.292	3.140	30	30	BGEC	
CSc1n[nH]c(-c2ccc(Cl)cc2)c1C#N	95397	KRQSUBRVYHNKPM-UHFFFAOYSA-N	249.726	3.324	30	30	BGEC	
CCCCCCCC(=O)O[C@@H]1CCCC[C@@H]1O	111888221	NELXLKVTAUYLLT-QWHCGFSZSA-N	242.359	3.194	30	30	BGEC	
CCOC(OCC)c1ccc(C=CC(C)=O)cc1	2265269901	FRXWTYUERKSNTF-UHFFFAOYSA-N	248.322	3.360	30	30	BGEC	
CCCCO/C=C/C(=O)c1ccc(OC)cc1	96308318	KDURAIDYZRHFKH-PKNBQFBNSA-N	234.295	3.208	30	30	BGEC	
C=C1COC(=O)[C@@]12C[C@H]1CCC[C@H](C)[C@@]1(C)C2	4098028	OVXAYHNZXBOVPV-QMGNLALYSA-N	234.339	3.322	30	30	BGEC	biogenic,in-vitro
Clc1cccc(/N=C2\NCCS2)c1Cl	13835942	JFPXDLZAOQHYPK-UHFFFAOYSA-N	247.150	3.317	30	30	BGEC	
C=CCCc1ccc(C(=O)OCC)s1	96330638	MNNOPXRFIKPGGY-UHFFFAOYSA-N	210.298	3.043	30	30	BGEC	
C(=Nc1nc2ccccc2[nH]1)c1cccs1	254696249	LBYHYFUUKWJWTM-UHFFFAOYSA-N	227.292	3.375	30	30	BGEC	
C(=N/Cc1cccs1)\c1cccs1	139340	RFOYIUBJVUESES-YRNVUSSQSA-N	207.323	3.429	30	30	BGEC	
C[Si](C)(C)C#Cc1ncccc1C(F)(F)F	202256183	VHOJHRPSKUPEPC-UHFFFAOYSA-N	243.304	3.329	30	30	BGEC	
CC(C)(C)OC(=O)NCCCCCCS	238139011	UKCPAESMCGEPNP-UHFFFAOYSA-N	233.377	3.001	30	30	BGEC	
C=C(C)CCN1C(=S)CCCC1=S	39124960	XDIYABPNASYODZ-UHFFFAOYSA-N	213.371	3.093	30	30	BGEC	
N#Cc1nc2ccc3ccccc3c2s1	45237756	VYILVODHJJJLML-UHFFFAOYSA-N	210.261	3.321	30	30	BGEC	
C=C/C(C)=C/[C@H]1OC[C@]2(C)CCC(=O)C(C)=C12	96334382	NYCIXAIPHCQNDD-PNTFSDHLSA-N	232.323	3.203	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)C(=O)C[C@H]21	256446691	UCHJHXMSDQOFQM-GLBINXAQSA-N	218.340	3.450	30	30	BGEC	
COc1ccc(CC2CCC(=NO)CC2)cc1	83404	GPXRUHZSCAUYJG-UHFFFAOYSA-N	233.311	3.258	30	30	BGEC	
C=CCCC[C@@H](C(=O)O)c1ccccc1	86350313	CGCWGHILDIXRMP-GFCCVEGCSA-N	204.269	3.211	30	30	BGEC	
C#Cc1ccccc1OCc1ccccc1	137619131	ONFVPGMZPQISCE-UHFFFAOYSA-N	208.260	3.247	30	30	BGEC	
CCCOc1ccc(Cl)cc1CC#N	83593160	BXTDOTRTQXANOM-UHFFFAOYSA-N	209.676	3.195	30	30	BGEC	
Cc1occc1C(=O)[C@@H](C#N)c1ccccc1	36930310	FUDOQXMBZAJEQO-ZDUSSCGKSA-N	225.247	3.078	30	30	BGEC	
CCCC(C)=CB1OC(C)(C)C(C)(C)O1	2265360043	WABGMVQALHKCBV-UHFFFAOYSA-N	210.126	3.364	30	30	BGEC	
C=CC[C@@H](O)c1cccc(C(F)(F)F)c1	35940239	ITTIGOPRDIDCRE-SNVBAGLBSA-N	216.202	3.315	30	30	BGEC	
C=C[C@@H]1OC(C)(C)OC[C@H]1c1ccccc1	198460166	NEXCBHKIFUSUQY-STQMWFEESA-N	218.296	3.108	30	30	BGEC	
N#C[C@H](F)Sc1nc2ccccc2s1	34505092	HCSRHRKRXYYTQE-MRVPVSSYSA-N	224.285	3.208	30	30	BGEC	
CON=Cc1ccc(Oc2ccc(C)cc2)nc1	254478946	LFHJLRQQGPOEDH-UHFFFAOYSA-N	242.278	3.163	30	30	BGEC	
C[C@H](C=O)C[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	256603965	VNKKGPNWAJUTKI-XADZXUCXSA-N	206.329	3.284	30	30	BGEC	
C[C@H](N)c1ccc(-c2cccc(C#N)c2)cc1	38070545	SNMYOGXKPMUXLW-NSHDSACASA-N	222.291	3.245	30	30	BGEC	in-vitro
CSC(=NC#N)Nc1ccc(C(C)C)cc1	105739	FVARGPILKXTYBF-UHFFFAOYSA-N	233.340	3.422	30	30	BGEC	
CSc1n[nH]c(-c2ccccc2Cl)c1C#N	166096	ALWZGFFSDKTLLE-UHFFFAOYSA-N	249.726	3.324	30	30	BGEC	
N#Cc1nc2c(ccc3ccccc32)s1	45237755	UKNUROSVHCRWMU-UHFFFAOYSA-N	210.261	3.321	30	30	BGEC	
N#CC(F)(F)c1ccccc1Br	68576784	KSVAVTVRTNTGEH-UHFFFAOYSA-N	232.027	3.064	30	30	BGEC	
C=CC[C@@H](C(=O)O)c1ccc(Cl)cc1	86366026	LLSZDJYYZJMKEO-SNVBAGLBSA-N	210.660	3.084	30	30	BGEC	
CC(C)(C)OC(=O)N[C@H](CC#N)c1ccccc1	34290473	SRJNUIQSUXHIRY-GFCCVEGCSA-N	246.310	3.166	30	30	BGEC	
CC(=NOC(=O)c1ccccc1)c1ccccc1	888087481	KLJLQTJYNGGTIU-UHFFFAOYSA-N	239.274	3.268	30	30	BGEC	
C#Cc1ccc(Cl)c(Br)c1	130598754	HGMUMCZIRJAJRP-UHFFFAOYSA-N	215.477	3.084	30	30	BGEC	
CS/C(=N\C#N)Sc1ccc(F)cc1	4716409	SDLYUKPCQODJSQ-FMIVXFBMSA-N	226.301	3.118	30	30	BGEC	
CC(C)[C@H]1CCC(=O)C=C1Cc1ccoc1	14615311	PSPSZRWULPMODQ-CQSZACIVSA-N	218.296	3.384	30	30	BGEC	biogenic
C=C(CF)c1cccc(Br)c1	1536222011	VIOQJBNGYWSWDR-UHFFFAOYSA-N	215.065	3.432	30	30	BGEC	
CS/C(=N\C#N)Sc1cccc(F)c1	4716410	BEHGSYHJPLTTHL-FMIVXFBMSA-N	226.301	3.118	30	30	BGEC	
CCCCC[C@H](C)C(C)(C)[C@](C)(O)C#CO	113312776	UHAZERFSONZXLJ-GXTWGEPZSA-N	226.360	3.313	30	30	BGEC	
C#Cc1ccc(OC)c(OCc2ccccc2)c1	90628080	NGNXRSDHNXHQBD-UHFFFAOYSA-N	238.286	3.256	30	30	BGEC	
[O-][N+](=Cc1ccccc1)CCCc1ccccc1	2265279513	DRPYGEWZKCOHBB-UHFFFAOYSA-N	239.318	3.249	30	30	BGEC	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C	230085886	FRMCCTDTYSRUBE-ZHZXCYKASA-N	220.356	3.386	30	30	BGEC	endogenous,in-man
Cc1ccc2nc(-c3cccc(C#N)c3)cn2c1	154719	KFGIQSXFBQJYFL-UHFFFAOYSA-N	233.274	3.181	30	30	BGEC	
C=CC[C@H](O)c1cccc(C(F)(F)F)c1	35940238	ITTIGOPRDIDCRE-JTQLQIEISA-N	216.202	3.315	30	30	BGEC	
C#Cc1ccc(C(F)(F)F)cc1Cl	82523203	BDAQHZBCMSSZCD-UHFFFAOYSA-N	204.578	3.340	30	30	BGEC	
C#CCN(c1ccccc1)c1ccccc1	21999321	HKNQBFKONPRYFG-UHFFFAOYSA-N	207.276	3.458	30	30	BGEC	
CCC1(CC)C[C@]2(CO1)OC2(CC)CC	39101619	LRQLMHKYZWMZLR-CYBMUJFWSA-N	212.333	3.293	30	30	BGEC	
N#Cc1c(C(F)(F)F)nc2ccoc2c1Cl	72267257	QUVRXCZMOUEPEC-UHFFFAOYSA-N	246.575	3.372	30	30	BGEC	
N#Cc1ccc(Oc2sccc2[N+](=O)[O-])cc1	149733	HUVKBVCUACPACA-UHFFFAOYSA-N	246.247	3.320	30	30	BGEC	
CCCCCCCCCCOP(=O)(O)O	1849859	SCIGVHCNNXTQDB-UHFFFAOYSA-N	238.264	3.236	30	30	BGEC	in-vitro
CC(=NO)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	254524400	PBHCUGBOUOHXDP-WDEREUQCSA-N	209.676	3.294	30	30	BGEC	
C[C@@H]1CCC[C@H]1/C(=N/O)c1ccccc1	1041973	WESHMPKYQQWPMA-QVPHRZRMSA-N	203.285	3.301	30	30	BGEC	
N#Cc1ccc(NCC2CC2)c(C(F)(F)F)c1	34445149	UMQZFTNEKQVHHK-UHFFFAOYSA-N	240.228	3.399	30	30	BGEC	
C#CCN[C@@H]1C[C@H](c2ccccc2)c2ccccc21	1772820786	OCLSUFQGFBRCNZ-QZTJIDSGSA-N	247.341	3.486	30	30	BGEC	
CC1=CC[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@]2(C1)O[C@H]2C	256349048	AVJUDQZBROVIIP-PRSXHHODSA-N	204.313	3.156	30	30	BGEC	
Cc1cccc(/N=C/c2ccncc2)c1C	33868842	YNAYSWSHVIXHHX-MHWRWJLKSA-N	210.280	3.449	30	30	BGEC	
[N-]=[N+]=Nc1ccc(NC(=O)C(F)(F)F)cc1	1554770572	AZKQWQIYDMWXPH-UHFFFAOYSA-N	230.149	3.129	30	30	BGEC	
Cc1ccc(C2(C=O)CCCCC2)cc1	57491282	RPVPPRPPKHOSMA-UHFFFAOYSA-N	202.297	3.396	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@]3(C)O[C@@H]3C[C@@H]21	256415801	FUMIEXJMOTUCGS-LEXUZLFXSA-N	218.340	3.402	30	30	BGEC	
CON=C(C)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	4042253	GFOPFLIRWQXMEB-NWDGAFQWSA-N	223.703	3.466	30	30	BGEC	
N#Cc1c(Cl)cccc1OCC(F)(F)F	142629	ANRPQZQUIMIRBS-UHFFFAOYSA-N	235.592	3.153	30	30	BGEC	
COc1ccc2c(c1)[C@H]1CCCC[C@@H]1[C@H]1O[C@@H]21	6018776	SEEWCDWTXYKWKT-AZHAFVHUSA-N	230.307	3.423	30	30	BGEC	
CC1=CC2=C(C(=O)C1=O)[C@H](C)CC[C@H]2C(C)C	100232124	DXGOWNAYXJKDFJ-KOLCDFICSA-N	232.323	3.083	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@]3(C)O[C@H]3C[C@H]21	256415804	FUMIEXJMOTUCGS-NNEGLZRWSA-N	218.340	3.402	30	30	BGEC	
C=CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1	307674228	CPFIFHWCJUUTOI-UHFFFAOYSA-N	247.294	3.402	30	30	BGEC	
C=CC(=O)N[C@@H](C)CCCCCCCC	103839633	ZHGWIENOBKPCMX-LBPRGKRZSA-N	211.349	3.428	30	30	BGEC	
Cc1cc(C=C2C(=O)CC(C)(C)CC2=O)oc1C	78884	DLMBNHNTLKVIDU-UHFFFAOYSA-N	246.306	3.238	30	30	BGEC	
CCC[C@@](C)(C#N)/N=N/[C@@H](C#N)CC(C)C	31318107	CVLPHLARBKIAPB-RNZSINEYSA-N	220.320	3.459	30	30	BGEC	
C=C[C@H](O)[C@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C=C2C	256090292	MZJUQBVUARQFQQ-ZSAUSMIDSA-N	220.356	3.408	30	30	BGEC	
CON=C(C)[C@@H]1C[C@H]1c1ccc(Cl)cc1	382085532	GFOPFLIRWQXMEB-RYUDHWBXSA-N	223.703	3.466	30	30	BGEC	
COc1cccc(C#Cc2ccccc2)c1	2245488	SDBPYABHYGZEJH-UHFFFAOYSA-N	208.260	3.095	30	30	BGEC	
C[C@H](C#N)C(=O)Nc1cccc(Cl)c1Cl	44813524	UTAHQNHUSGFCIS-ZCFIWIBFSA-N	243.093	3.092	30	30	BGEC	
C#CCN[C@H]1C[C@@H](c2ccccc2)c2ccccc21	1772820787	OCLSUFQGFBRCNZ-ROUUACIJSA-N	247.341	3.486	30	30	BGEC	
CC[C@@](C#N)(c1ccccc1)c1ccc(N)cc1	133407	HFGGOFLVOQHOEV-MRXNPFEDSA-N	236.318	3.488	30	30	BGEC	
C=C[C@H](O)[C@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C=C2C	256090291	MZJUQBVUARQFQQ-SEBNEYGDSA-N	220.356	3.408	30	30	BGEC	
C[C@@H](C#N)c1ccc(Br)c(F)c1	259945259	GGRIKVDUXIPCGD-LURJTMIESA-N	228.064	3.215	30	30	BGEC	
CC[C@H]1CCCCC[C@@H]1CCOC(=O)CC#N	33610963	MWRFTVDLCGREAK-QWHCGFSZSA-N	237.343	3.440	30	30	BGEC	
CC(=NO)[C@@H]1C[C@H]1c1ccc(Cl)cc1	254524398	PBHCUGBOUOHXDP-QWRGUYRKSA-N	209.676	3.294	30	30	BGEC	
C[C@H](C=O)C[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	256603968	VNKKGPNWAJUTKI-XNBXPENISA-N	206.329	3.284	30	30	BGEC	
C#Cc1cc(NC(=O)OC(C)(C)C)ccc1F	1535961985	ZYYSYFFXIQNKNK-UHFFFAOYSA-N	235.258	3.154	30	30	BGEC	
C#CC(C)(C)NC(=S)Nc1ccc(C)cc1C	73476	OGYFHOXBCSQSLL-UHFFFAOYSA-N	246.379	3.002	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@@]3(C)C[C@H]21	256432213	MVWIPOIFSDKSIW-UQAQGZBZSA-N	218.340	3.402	30	30	BGEC	
CCC[C@](C)(C#N)/N=N/[C@H](C#N)CC(C)C	5649414	CVLPHLARBKIAPB-CLPFFNAISA-N	220.320	3.459	30	30	BGEC	
COC(C)(C)C[C@](C)(C#N)/N=N/C(C)(C)C	5350860	XYDCNXPXPVLOPD-XROPSADXSA-N	225.336	3.334	30	30	BGEC	
C#CCOC(=O)Nc1ccc(Cl)cc1Cl	4335942	KWHPHVVVXTYHLS-UHFFFAOYSA-N	244.077	3.175	30	30	BGEC	
O=C1ON=C(c2ccccc2)[C@@H]1C=C1CCCC1	4323904	JECLFKPTXDUCJI-ZDUSSCGKSA-N	241.290	3.064	30	30	BGEC	
C[C@H](C=O)CC1=C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	256508792	MYGSQSSMAQWWNN-DDNMXHNFSA-N	204.313	3.204	30	30	BGEC	
Oc1ccc(/C=N/c2cccc(F)c2)cc1	607716127	OXFNVAKZFDXRAY-OQLLNIDSSA-N	215.227	3.282	30	30	BGEC	in-vitro
CCCCOC(=O)CCCCCCC[C@@H]1CO1	1774020952	NPPFSXXAFQFWFB-CYBMUJFWSA-N	242.359	3.459	30	30	BGEC	
C[C@@H](S)c1cccc(Br)c1	34957578	IPIISTLVMBSZPO-ZCFIWIBFSA-N	217.131	3.440	30	30	BGEC	in-vitro
C#C[C@]1(OC(C)=O)CCCC[C@H]1[C@@H](C)CC	31475023	PKVIIPGIGKYQFI-UBHSHLNASA-N	222.328	3.158	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C=C2C	256090290	MZJUQBVUARQFQQ-RYPNDVFKSA-N	220.356	3.408	30	30	BGEC	
CC(C)(C)Sc1ccccc1/C=N/O	139924	VUSXCZLXPBCUSQ-XYOKQWHBSA-N	209.314	3.385	30	30	BGEC	
N#CCc1ccc(NC2(C#N)CCCCC2)cc1	94632	YYBRPAVTTVVARR-UHFFFAOYSA-N	239.322	3.391	30	30	BGEC	
CC(=O)/C(Cl)=C\C(Cl)(Cl)Cl	211024367	JRCQIRHHZXHWLB-DUXPYHPUSA-N	221.898	3.068	30	30	BGEC	
N#Cc1c[nH]cc1-c1ccc(Cl)cc1	34110690	YIKLSDFSKZIPSD-UHFFFAOYSA-N	202.644	3.207	30	30	BGEC	
C=C(C)C1CCC(C)(OC(=O)CC)CC1	38652502	VKAQISLIVOJGJM-UHFFFAOYSA-N	210.317	3.465	30	30	BGEC	
CSc1n[nH]c(-c2cccc(Cl)c2)c1C#N	95672	IQSXGGIRWJVBBU-UHFFFAOYSA-N	249.726	3.324	30	30	BGEC	
CCOC(=O)[C@](C#N)(CC)C1=CCCCCC1	38636628	PGGLGZNPKUEJPE-AWEZNQCLSA-N	235.327	3.360	30	30	BGEC	in-vitro
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@]3(C)C[C@@H]21	256432207	MVWIPOIFSDKSIW-ALXNTHISSA-N	218.340	3.402	30	30	BGEC	
Cc1ccc(O)c(N=Cc2ccccc2O)c1	263625703	FHQCBKGDZMFQNZ-UHFFFAOYSA-N	227.263	3.157	30	30	BGEC	
CS/C(=N\C#N)Nc1cccc(SC)c1	18177059	LNJXOHJXCRSTMV-UHFFFAOYSA-N	237.353	3.020	30	30	BGEC	
ON=Cc1ccccc1Oc1ccc(F)cc1	254372581	QWFPFUYGALRYMA-UHFFFAOYSA-N	231.226	3.426	30	30	BGEC	
COc1ccc(Br)c(N=[N+]=[N-])c1	83869521	CRNJRYFICHDIRM-UHFFFAOYSA-N	228.049	3.400	30	30	BGEC	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@]12CC(=O)C=CO2	38644251	NKHUZICKJDIEGB-ZLKJLUDKSA-N	220.312	3.075	30	30	BGEC	
C(#C[C@]12CCCCC[C@H]1O2)c1ccccc1	139334932	GEPXVJZRFFELBQ-HUUCEWRRSA-N	212.292	3.140	30	30	BGEC	
CC(=O)/C=C/C=C/C=C/C=C/c1cccnc1	30731671	MJNYHZWCFFQCRW-ZUFLRRBNSA-N	225.291	3.352	30	30	BGEC	in-vitro
C[C@](F)(C(F)F)C(F)(F)OC(F)(F)F	223583472	YTNOBUQXUYRFSI-VKHMYHEASA-N	232.070	3.109	30	30	BGEC	
C/C(=N\O)c1ccc(C#Cc2ccccc2)s1	170868	RMSWIHFORLUOIJ-RVDMUPIBSA-N	241.315	3.346	30	30	BGEC	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@H](C)[C@@H]12	575440280	GFZDSNIBOLHOJA-HBEIAFGSSA-N	232.323	3.241	30	30	BGEC	
N#Cc1cc(N)ccc1SCc1ccccc1	84358	YJTYKUNLNUQZBO-UHFFFAOYSA-N	240.331	3.433	30	30	BGEC	
C=CCOC(F)(F)C(F)(F)C(F)(F)Cl	33607640	VAQJIPPXPMGFRW-UHFFFAOYSA-N	242.546	3.249	30	30	BGEC	
CCCCCCCC(=O)O[C@H]1CCCC[C@@H]1O	111888225	NELXLKVTAUYLLT-STQMWFEESA-N	242.359	3.194	30	30	BGEC	
O=CCC/C=C1\C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12	223496533	WFEISWUNAJPLRX-PQEIBJDWSA-N	204.313	3.348	30	30	BGEC	
ON=Cc1ccccc1Oc1ccccc1	254301835	IIQBJMKPYCLIAD-UHFFFAOYSA-N	213.236	3.287	30	30	BGEC	
CC(=NO)c1cn(C)c2cc(Cl)ccc12	950757310	SCIULEACWTTXID-UHFFFAOYSA-N	222.675	3.030	30	30	BGEC	
C=CCSc1ccnc(-c2ccccc2)n1	1569496	PWWLXLYEUHJYMB-UHFFFAOYSA-N	228.320	3.422	30	30	BGEC	
N#Cc1ccc(Cl)cc1NCc1ccccn1	36954359	BYZRSCUTFWBZQU-UHFFFAOYSA-N	243.697	3.219	30	30	BGEC	in-vitro
Cc1ccccc1Oc1ccnc(C#N)c1	61815327	QIEYUNSSTJIQKH-UHFFFAOYSA-N	210.236	3.054	30	30	BGEC	
C[C@H](S)c1cccc(Br)c1	34957577	IPIISTLVMBSZPO-LURJTMIESA-N	217.131	3.440	30	30	BGEC	in-vitro
C=C1CC(C(=O)c2cccc([C@@]3(C)CCO3)c2)C1	2265381398	LJYZJXHFNRJUOV-MRXNPFEDSA-N	242.318	3.471	30	30	BGEC	
CC(/C=C/c1ccccc1)=N\OC(=O)NC(C)C	4323889	DGYHNOGGYXWKOX-HMSDUJDUSA-N	246.310	3.210	30	30	BGEC	
C(#Cc1ccc(-c2ccn[nH]2)cc1)c1ccccc1	170709	GDKZOCUBOSPEKS-UHFFFAOYSA-N	244.297	3.477	30	30	BGEC	
C=CC[C@H](C(=O)O)c1ccc(Cl)cc1	86366024	LLSZDJYYZJMKEO-JTQLQIEISA-N	210.660	3.084	30	30	BGEC	
CC1(C)OB(C2(C3CC3)CCC2)OC1(C)C	2265384963	LFPINLJQUZSEDX-UHFFFAOYSA-N	222.137	3.413	30	30	BGEC	
Cc1nc(-c2ccc(C#N)s2)cs1	124957	IANPAHBIKQCUJD-UHFFFAOYSA-N	206.295	3.052	30	30	BGEC	
[N-]=[N+]=Nc1cc(C(F)(F)F)ccc1C(=O)O	722020160	MZYOSRXNKHWCBB-UHFFFAOYSA-N	231.133	3.345	30	30	BGEC	
Cc1ccc(-n2cc3ccccc3c2C#N)nc1	102993	CEOKHXLVYFOXDI-UHFFFAOYSA-N	233.274	3.206	30	30	BGEC	
C=CCc1cc(C)cc(Br)c1O	52064448	JRDODZWUEDCOBD-UHFFFAOYSA-N	227.101	3.192	30	30	BGEC	
O=C1CCCC/C1=N\Nc1ccc(Cl)cc1	100060976	HQTYVILHKAIYRW-RVDMUPIBSA-N	236.702	3.251	30	30	BGEC	
C/C1=C/CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1	102738089	CVIVANCKIBYAOP-PWIQMMQFSA-N	246.306	3.211	30	30	BGEC	
[O-]/[N+](=C\c1ccccc1O)c1ccc(Cl)cc1	263584048	IVKMBPXMWKSJGV-DHDCSXOGSA-N	247.681	3.307	30	30	BGEC	
CC1(C)CN(Cc2ccccc2)CC[C@H]1C#N	259379247	VXODFZTYZUZQMP-AWEZNQCLSA-N	228.339	3.058	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@H]2C	256082874	CPXNYDJEIBAYLC-KYFQHEKYSA-N	222.372	3.488	30	30	BGEC	
C#CCN[C@H]1C[C@H](c2ccccc2)c2ccccc21	1772820785	OCLSUFQGFBRCNZ-MSOLQXFVSA-N	247.341	3.486	30	30	BGEC	
CN(C)/C=N/c1nc2ccc(Cl)cc2s1	4300184	ZTVMFYHMOWNPPG-WUXMJOGZSA-N	239.731	3.171	30	30	BGEC	
COc1ccc(CC#N)cc1SC(F)(F)F	62152150	CCACNVTVNGGLDH-UHFFFAOYSA-N	247.241	3.373	30	30	BGEC	in-vitro
CCc1ccc2cc(C#N)c(Cl)nc2c1	32099368	WIDWCJZNGUTALW-UHFFFAOYSA-N	216.671	3.322	30	30	BGEC	
C=CCOC(F)(F)[C@@](F)(Cl)C(F)(F)F	33607420	MQWHSNAKLKDGRD-SCSAIBSYSA-N	242.546	3.249	30	30	BGEC	
COc1cc(C#N)ccc1-c1ccccc1	59756787	CHXGYDBFZUPFDU-UHFFFAOYSA-N	209.248	3.234	30	30	BGEC	
CC1=CC2=C(C(=O)C1=O)[C@H](C)CC[C@@H]2C(C)C	100232116	DXGOWNAYXJKDFJ-MWLCHTKSSA-N	232.323	3.083	30	30	BGEC	
N#Cc1cc(F)c(Br)c(Cl)c1	219033851	GYSVMEBLBGRYCE-UHFFFAOYSA-N	234.455	3.113	30	30	BGEC	
CCCCC[C@@H](C)C(C)(C)[C@@](C)(O)C#CO	96347129	UHAZERFSONZXLJ-OCCSQVGLSA-N	226.360	3.313	30	30	BGEC	
C[C@H](C#N)c1ccc(Br)c(F)c1	259945261	GGRIKVDUXIPCGD-ZCFIWIBFSA-N	228.064	3.215	30	30	BGEC	
C=C1CCO[P@@](=O)(OCC)C(=C)C1	39099164	REFGNQSOGQVPKR-ZDUSSCGKSA-N	202.190	3.096	30	30	BGEC	
CCON=C(c1ccc(C2CC2)nc1)C1CC1	2265276248	AMTWJXADDMWGTC-UHFFFAOYSA-N	230.311	3.110	30	30	BGEC	
Cc1ccc(-c2csc(CC#N)n2)cc1C	113903	WPXOBNJMZQWUIG-UHFFFAOYSA-N	228.320	3.493	30	30	BGEC	
C(=N/c1ccc2c(c1)OCO2)\c1cccs1	71222	TWKCGCHKEUVNLF-NTUHNPAUSA-N	231.276	3.227	30	30	BGEC	
C=C(C)[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1	32136028	CNGKFYANSCKHER-QWHCGFSZSA-N	218.296	3.455	30	30	BGEC	
CC(C)C[C@@H](C#N)C(=O)c1ccsc1	43375094	RKRATYRFYSLMEB-JTQLQIEISA-N	207.298	3.117	30	30	BGEC	
CC(=NO)c1cc(Cl)sc1Cl	254449061	REIQWYVJTGMUMC-UHFFFAOYSA-N	210.085	3.253	30	30	BGEC	
C#CC(C)(C)NC(=O)c1ccc(C(C)(C)C)cc1	1045847	LRLFHCJCXQEUSA-UHFFFAOYSA-N	243.350	3.126	30	30	BGEC	
CC(=NOCc1ccccc1)C1(O)CCCCC1	381806453	XFRVZPSPSCYZMI-UHFFFAOYSA-N	247.338	3.274	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C=C2C	256090289	MZJUQBVUARQFQQ-KHMAMNHCSA-N	220.356	3.408	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)[C@@H](O)C[C@H]21	256427708	KMDUBPCNOVJKNG-ABEAQOBQSA-N	220.356	3.242	30	30	BGEC	
Clc1ccc(/C=N/c2cccnc2)cc1	72334	KMOPIDXLGOQKDJ-OVCLIPMQSA-N	216.671	3.486	30	30	BGEC	
CCCN1CCC[C@H](c2cccc(C#N)c2)C1	1534950	GQRIAOUUYRIMLH-HNNXBMFYSA-N	228.339	3.148	30	30	BGEC	in-vivo
C#Cc1cc(Cl)cc(Br)c1	144646835	IWTGVELFJHSEDW-UHFFFAOYSA-N	215.477	3.084	30	30	BGEC	
C/C=C/C(=O)[C@@H]1C(C)=CC[C@@H]2[C@H]1C2(C)C	256081149	ABLGZAJOVGRAJX-ZMGSTWARSA-N	204.313	3.370	30	30	BGEC	
C=C[C@@]12CC[C@@H](C[C@@H]1C(=O)C(F)(F)F)C2	39055750	HIFRNSOTWUWKJL-XKSSXDPKSA-N	218.218	3.110	30	30	BGEC	
CC(C)[C@@](C#N)(C[C@@H](C)N(C)C)c1ccccc1	2041280	WFLSCFISQHLEED-ZBFHGGJFSA-N	244.382	3.444	30	30	BGEC	world
ON=Cc1cccnc1Sc1ccccc1	254557467	ZYCVBIWMCZHAQF-UHFFFAOYSA-N	230.292	3.041	30	30	BGEC	
C=C(C)[C@@H]1CC[C@](C)(C(=O)[C@@H]2CCCC2=O)C1=C	33608063	YJGPAVJDRYYIKH-ZENOOKHLSA-N	246.350	3.473	30	30	BGEC	
CCc1cccc(/N=C/c2cccnc2)c1	197900602	HCACSFJRAPZFCL-LFIBNONCSA-N	210.280	3.395	30	30	BGEC	
CC(C)CB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1	255996677	QGWQMLAZUPRXGK-OWTLIXCDSA-N	236.164	3.371	30	30	BGEC	
C=Cc1c(C)ccc(CC(=C)C(=O)OC)c1C	38313480	KZOCXSQOWPIOOF-UHFFFAOYSA-N	230.307	3.218	30	30	BGEC	
CC(=O)/C(=C\N(C)C)Sc1ccc(C)cc1	33286869	DSRNZLZIGPMMBK-UKTHLTGXSA-N	235.352	3.079	30	30	BGEC	
O=CC12CCC(c3ccccc31)c1ccccc12	33506314	BPZMYSHIRKBEKU-UHFFFAOYSA-N	234.298	3.411	30	30	BGEC	
COCc1ccccc1Nc1ccccc1C#N	49511690	SHVKWXJRQFZITL-UHFFFAOYSA-N	238.290	3.448	30	30	BGEC	in-vitro
C=CCOc1ccc2ccccc2c1C=NO	254393958	ZWZMXMHJPULWOB-UHFFFAOYSA-N	227.263	3.213	30	30	BGEC	
C=CCOC(F)(F)[C@](F)(Cl)C(F)(F)F	33607418	MQWHSNAKLKDGRD-BYPYZUCNSA-N	242.546	3.249	30	30	BGEC	
CCCCCCCOB1O[C@H](C)C[C@@H](C)O1	195758985	JJURZGHGBZDTGQ-VXGBXAGGSA-N	228.141	3.172	30	30	BGEC	
CC(C)(C)C1SCC(S)(S)CS1	32183759	FBAIILOZBLGVES-UHFFFAOYSA-N	240.484	3.395	30	30	BGEC	
C=C1C=C(C)[P@@](=O)(OCC)OCC1	39099163	QMCHHGFBAGCUJP-CYBMUJFWSA-N	202.190	3.096	30	30	BGEC	
CCCCCCCC[C@@H]1CC(=O)CC1=O	86023426	SKPOJVSKGJMOJV-LLVKDONJSA-N	210.317	3.285	30	30	BGEC	endogenous,in-man
C=CC[C@](C#N)(C(=O)OCC)[C@@H](C)CCC	87489375	UKTWPGDYTUPYNF-WCQYABFASA-N	223.316	3.072	30	30	BGEC	
O=C1/C(=C\c2ccc(Cl)[nH]2)Nc2ccccc21	45817541	PCXBAHVXZVMLBE-YRNVUSSQSA-N	244.681	3.317	30	30	BGEC	
N#Cc1ccsc1N=Cc1ccccc1	254554916	JEYBJXWNEMEKFD-UHFFFAOYSA-N	212.277	3.370	30	30	BGEC	
COc1ccc2c([C@@H](C)C=O)cccc2c1	38612031	PCFIDGCMVMTREH-JTQLQIEISA-N	214.264	3.151	30	30	BGEC	
COc1ccc(N=[N+]=[N-])cc1Br	231421961	AWAOVISQASUYQS-UHFFFAOYSA-N	228.049	3.400	30	30	BGEC	
CON=C(C)[C@H]1C[C@@H]1c1ccc(Cl)cc1	4042254	GFOPFLIRWQXMEB-VXGBXAGGSA-N	223.703	3.466	30	30	BGEC	
C=C(Br)COCc1ccccc1	139705037	YPJSJNSGRGVCTJ-UHFFFAOYSA-N	227.101	3.112	30	30	BGEC	
N#CCC(=O)c1cccc(C(F)(F)F)c1Cl	96330805	QSOCHVYOYPYOJW-UHFFFAOYSA-N	247.603	3.455	30	30	BGEC	
Cc1ccc(C=Nn2ccc3cccnc32)cc1	254628409	QJTAQFFNUQNTOS-UHFFFAOYSA-N	235.290	3.227	30	30	BGEC	
O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1	5614745	HRDWTSALKOENCD-ZHACJKMWSA-N	248.285	3.459	30	30	BGEC	
CON=Cc1ccc(OCc2ccccc2)cc1	263627189	ZSBVQYNZYGDEPG-UHFFFAOYSA-N	241.290	3.246	30	30	BGEC	
CC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O	1531791	GREWJSSEUGRGIT-UHFFFAOYSA-N	228.291	3.287	30	30	BGEC	biogenic,in-vitro
Cc1ccc(C2=C(O)C(=O)CCC2)cc1	22003517	YNHQYWGTGUOBAO-UHFFFAOYSA-N	202.253	3.017	30	30	BGEC	
CC(C)[C@@](C#N)(CCN(C)C)c1ccccc1	2020638	JDFNKNOHDAMUJN-HNNXBMFYSA-N	230.355	3.056	30	30	BGEC	
COc1ccc2c([C@H](C)C=O)cccc2c1	38612032	PCFIDGCMVMTREH-SNVBAGLBSA-N	214.264	3.151	30	30	BGEC	
N#Cc1ccc2ccc(Br)cc2c1	90567628	ZFAPXUUMFUYDDB-UHFFFAOYSA-N	232.080	3.474	30	30	BGEC	
Cc1cccc(N/C(=N\O)c2ccccc2)c1	4695443	KXYGNISXVDVXQE-UHFFFAOYSA-N	226.279	3.243	30	30	BGEC	
C#C[C@@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C	22002479	LWTUOVCJGLKIJD-ROJDOSBLSA-N	244.334	3.018	30	30	BGEC	
C=C(C)[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H](CO)[C@@H]2C1	256311866	NNUOJGRBGBIPAE-BBZRCZKMSA-N	220.356	3.243	30	30	BGEC	
N#Cc1ccc(-c2ccc(N)cc2F)s1	83826732	UUPKWEUGOOZRBZ-UHFFFAOYSA-N	218.256	3.008	30	30	BGEC	
CC(C)=CC(=O)C[C@@](C)(O)[C@H]1CC=C(C)CC1	14444294	WDXJULFVOJUQJU-DZGCQCFKSA-N	236.355	3.409	30	30	BGEC	biogenic
N#CCC=NOCc1ccc(Cl)cc1Cl	254766399	SIPLJZFYZXUOMT-UHFFFAOYSA-N	243.093	3.409	30	30	BGEC	
CC(=NO)c1sc2nc3ccccc3n2c1C	252623359	OPFFSJMMXHXUNI-UHFFFAOYSA-N	245.307	3.056	30	30	BGEC	
CC(C)(C)c1cc(Br)c(C#N)cn1	2265383680	OQLNQJIIAOEBHX-UHFFFAOYSA-N	239.116	3.013	30	30	BGEC	
C=C/C(C)=C/[C@@H]1OC[C@@]2(C)CCC(=O)C(C)=C12	96334383	NYCIXAIPHCQNDD-XMTZHVTGSA-N	232.323	3.203	30	30	BGEC	
CC(=NO)c1cnc(Nc2ccccc2)s1	254302735	NJCNCROOIUEREQ-UHFFFAOYSA-N	233.296	3.085	30	30	BGEC	
C=CCCCCCCCCCC[C@H](O)CO	33609400	KLRIGFIZXKJATE-AWEZNQCLSA-N	228.376	3.427	30	30	BGEC	
N#Cc1cnc2c(Cl)cc(Cl)cc2c1O	19483999	QPJHYFRMQTUEID-UHFFFAOYSA-N	239.061	3.119	30	30	BGEC	
C=CCc1c(O)c(C(=O)OC)cc2ccccc12	32222043	MQDDEPWGLGIWKE-UHFFFAOYSA-N	242.274	3.061	30	30	BGEC	
CS/C(=N\c1ccc(Cl)cc1)N(C)C	38139107	OWYIYYHCFABRSL-BENRWUELSA-N	228.748	3.252	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@@H]2C	256082877	CPXNYDJEIBAYLC-QFEQQRJNSA-N	222.372	3.488	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)[C@H](O)C[C@H]21	256427712	KMDUBPCNOVJKNG-KUBHYLHLSA-N	220.356	3.242	30	30	BGEC	
O=C1C(Cl)=Cc2ccccc2C1(Cl)Cl	575447673	SQSOEGJJPIGYIB-UHFFFAOYSA-N	247.508	3.479	30	30	BGEC	
CCCCOC(=O)CCCCCCC[C@H]1CO1	1774020953	NPPFSXXAFQFWFB-ZDUSSCGKSA-N	242.359	3.459	30	30	BGEC	
CC(C)(C#N)c1c[nH]c2ccc(F)cc12	95936816	VDRHNESUBDLGFY-UHFFFAOYSA-N	202.232	3.108	30	30	BGEC	
CC(=NOc1cccc(F)n1)c1ccc(F)cc1	254750655	FTSMPCWVGJNSTB-UHFFFAOYSA-N	248.232	3.163	30	30	BGEC	
CON=CC(C)(C)Sc1ccccc1	382376337	KAPUESXTQGSVCN-UHFFFAOYSA-N	209.314	3.190	30	30	BGEC	
CCOC(=O)[C@@](C#N)(CC)C1=CCCCCC1	38636626	PGGLGZNPKUEJPE-CQSZACIVSA-N	235.327	3.360	30	30	BGEC	in-vitro
C#C[C@]1(OC(C)=O)CCCC[C@@H]1[C@H](C)CC	31475027	PKVIIPGIGKYQFI-BNOWGMLFSA-N	222.328	3.158	30	30	BGEC	
CCOC(=O)[C@@H](C#N)CC[C@@H]1CC=C(C)C1(C)C	38634558	SYMWOPNVYXFROF-OLZOCXBDSA-N	249.354	3.462	30	30	BGEC	
N#Cc1cccc(OC2CCCCC2)c1	20210343	YAPNLSYXNDZFFG-UHFFFAOYSA-N	201.269	3.270	30	30	BGEC	
C=C1S/C(=N\c2cccc(OC)c2)NC1(C)C	145906	KOYAZHAAJRUDNF-UHFFFAOYSA-N	248.351	3.311	30	30	BGEC	
C/C(COc1ccc(Cl)cc1Cl)=N\O	150755	DDTXAQWIBJLJHJ-WUXMJOGZSA-N	234.082	3.222	30	30	BGEC	
Cc1ccc2nc(Cl)cc(C#N)c2c1	83984926	NEWUFYPQNTYEQK-UHFFFAOYSA-N	202.644	3.068	30	30	BGEC	
CN(C)c1ccc(C#Cc2ccc(C#N)cc2)cc1	222555399	PKGAADLJOBZPQS-UHFFFAOYSA-N	246.313	3.024	30	30	BGEC	
CCCCCCCC(=O)O[C@@H]1CCCC[C@H]1O	111888227	NELXLKVTAUYLLT-CHWSQXEVSA-N	242.359	3.194	30	30	BGEC	
C(=NCCN=Cc1cccs1)c1cccs1	2265233897	ONDUJQMMZMEMEF-UHFFFAOYSA-N	248.376	3.348	30	30	BGEC	
C#C[C@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C	22002476	LWTUOVCJGLKIJD-FDMDGMSGSA-N	244.334	3.018	30	30	BGEC	
Cc1occc1C(=O)[C@H](C#N)c1ccccc1	36930311	FUDOQXMBZAJEQO-CYBMUJFWSA-N	225.247	3.078	30	30	BGEC	
C/C(Oc1ccc(C)cc1)=C1/CCCC1=O	39109748	IQKUBDXQFZGCFJ-ACCUITESSA-N	216.280	3.401	30	30	BGEC	
C/C(=N\O)C(C)(C)Nc1cccc(Cl)c1	157561	COKORDDMPFPIJU-RIYZIHGNSA-N	226.707	3.381	30	30	BGEC	
CC(C)[C@@](C#N)(C[C@H](C)N(C)C)c1ccccc1	2041281	WFLSCFISQHLEED-HOCLYGCPSA-N	244.382	3.444	30	30	BGEC	world
Cc1cc(Br)cnc1N=[N+]=[N-]	87667308	INPMTHJSIFUQPK-UHFFFAOYSA-N	213.038	3.094	30	30	BGEC	
C#CCSc1ncc(-c2ccc(Cl)cc2)[nH]1	3126925	LQVVTGAXIASFBE-UHFFFAOYSA-N	248.738	3.455	30	30	BGEC	
C=CC[C@@](C)(O)c1ccc(Br)cc1	34567315	NSJCWZRCICHXDA-LLVKDONJSA-N	241.128	3.233	30	30	BGEC	
N#Cc1ccc(-c2ccc(F)cc2F)o1	142176	RGOWRZMPMBSRQF-UHFFFAOYSA-N	205.163	3.096	30	30	BGEC	
CCN1CCSC1=Nc1c(C)cccc1C	334157462	MDNAGWFNRKFWGF-UHFFFAOYSA-N	234.368	3.360	30	30	BGEC	
N#Cc1n[nH]c2cc(OCc3ccccc3)ccc12	89195924	HWNRFEUDBOUEAO-UHFFFAOYSA-N	249.273	3.014	30	30	BGEC	
N#Cc1c(F)cccc1NCc1cccs1	139301	UEILYBQLYHFVSU-UHFFFAOYSA-N	232.283	3.371	30	30	BGEC	
Cc1ccc2nc(-c3ccc(C#N)cc3)cn2c1	154244	URUGTBXSBNZLKJ-UHFFFAOYSA-N	233.274	3.181	30	30	BGEC	
C#Cc1cc(C(F)(F)F)ccc1Cl	71792979	TVUXESVWDWTCRL-UHFFFAOYSA-N	204.578	3.340	30	30	BGEC	
CCCCCCC[C@@]1(C(=O)OC)CCCC1=O	100296957	NUKUEPMJQQXHDS-CQSZACIVSA-N	240.343	3.259	30	30	BGEC	
Cc1c(C(=O)C=CN(C)C)sc2ccccc12	2265278829	ZFFAAAKRXFISSW-UHFFFAOYSA-N	245.347	3.468	30	30	BGEC	
C=C1CCN(C(=O)OC(C)(C)C)CCC1(F)F	1536220160	VGHGTYVVDUVCRO-UHFFFAOYSA-N	247.285	3.209	30	30	BGEC	
C#C[C@]1(OC(C)=O)CCCC[C@@H]1[C@@H](C)CC	31475032	PKVIIPGIGKYQFI-YUTCNCBUSA-N	222.328	3.158	30	30	BGEC	
ON=C(c1ccccn1)[C@@H]1C[C@H]1c1ccccc1	254839440	LLTGJZQOEJPCRO-QWHCGFSZSA-N	238.290	3.064	30	30	BGEC	
CC(C)CCCCCCCOC(=O)CS	5138274	CBXRMWPHQZKUQS-UHFFFAOYSA-N	232.389	3.456	30	30	BGEC	
C/C1=C/CC[C@]2(C)O[C@@H]2C(=O)c2c(C)coc2C1	75906065	CVIVANCKIBYAOP-KDQWWBNRSA-N	246.306	3.211	30	30	BGEC	
CS/C(=N\C#N)Sc1ccc(C)cc1	15443586	GNVRJYWXSLMFHV-ZRDIBKRKSA-N	222.338	3.287	30	30	BGEC	
CC[C@@H]1CCCCC[C@H]1CCOC(=O)CC#N	33610964	MWRFTVDLCGREAK-OLZOCXBDSA-N	237.343	3.440	30	30	BGEC	
C=CCOc1ccccc1OC(F)(F)F	39325857	HQHWUHHFXZQWTR-UHFFFAOYSA-N	218.174	3.150	30	30	BGEC	
C=CC(=O)c1c(Cl)cccc1Cl	2579530	ZLAGQNCWTXVMPL-UHFFFAOYSA-N	201.052	3.362	30	30	BGEC	
N#CCCc1ccc(OC(F)(F)F)cc1	48772613	LPDNQMYHVZMPJT-UHFFFAOYSA-N	215.174	3.041	30	30	BGEC	
O=C1CCc2cc(C#Cc3ccccc3)ccc21	66066541	ZQWSANGUYJQYAT-UHFFFAOYSA-N	232.282	3.215	30	30	BGEC	
[N-]=[N+]=Nc1cc(Br)ccc1O	98209877	UMUSDAGYXBJRDQ-UHFFFAOYSA-N	214.022	3.097	30	30	BGEC	in-vitro
N#Cc1ccc(SCc2ccccc2)cn1	95642553	MWISTLWXSGTPRQ-UHFFFAOYSA-N	226.304	3.246	30	30	BGEC	
Oc1ccc(C=NCc2cccs2)cc1	2265233885	BECGSTYPRQEETG-UHFFFAOYSA-N	217.293	3.073	30	30	BGEC	
O=C1C=C(c2ccc(Cl)cc2)CCC1	75864726	NHRHRYOUFLEDMW-UHFFFAOYSA-N	206.672	3.476	30	30	BGEC	
N#CCc1ccc(-c2ccccc2)c(N)c1	201095280	OSPKCCZXVQUQJJ-UHFFFAOYSA-N	208.264	3.002	30	30	BGEC	
CC(C)(C)OC(=O)N=Cc1cccs1	382636114	OPEGTHBKWZQMQJ-UHFFFAOYSA-N	211.286	3.102	30	30	BGEC	
C[C@H]1CCC[C@H]1/C(=N/O)c1ccccc1	4301102	WESHMPKYQQWPMA-PWIUWRDOSA-N	203.285	3.301	30	30	BGEC	
C#Cc1cccc(Cl)c1Br	719655542	UQCZLTUTJFQADE-UHFFFAOYSA-N	215.477	3.084	30	30	BGEC	
C=CC(=O)N[C@H](C)CCCCCCCC	103839630	ZHGWIENOBKPCMX-GFCCVEGCSA-N	211.349	3.428	30	30	BGEC	
C[C@@H](N)c1ccc(-c2cccc(C#N)c2)cc1	38070546	SNMYOGXKPMUXLW-LLVKDONJSA-N	222.291	3.245	30	30	BGEC	in-vitro
N#CCc1c[nH]c2cc(C(F)(F)F)ccc12	26894194	QQKXHUIUBXNMDW-UHFFFAOYSA-N	224.185	3.253	30	30	BGEC	
C=CC[C@](C)(O)c1ccc(Br)cc1	34567318	NSJCWZRCICHXDA-NSHDSACASA-N	241.128	3.233	30	30	BGEC	
CC(F)(F)C(F)(F)C(F)(F)C(F)F	59096350	QERNPKXJOBLNFM-UHFFFAOYSA-N	216.071	3.177	30	30	BGEC	
CC(C)[C@](C#N)(C[C@H](C)N(C)C)c1ccccc1	399	WFLSCFISQHLEED-GOEBONIOSA-N	244.382	3.444	30	30	BGEC	world
N#C[C@H](F)c1ccc(C(F)(F)F)cc1	59699579	XQRGQOVRUPVKJS-QMMMGPOBSA-N	203.138	3.240	30	30	BGEC	
CC(=NO)c1sc(-c2ccccc2)nc1C	254704290	MQISPQROQJHEJE-UHFFFAOYSA-N	232.308	3.317	30	30	BGEC	
C[C@H](C=O)CC1=C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	256508794	MYGSQSSMAQWWNN-DDNRWTCHSA-N	204.313	3.204	30	30	BGEC	
COC(C)(C)C[C@@](C)(C#N)/N=N/C(C)(C)C	5350847	XYDCNXPXPVLOPD-TZFAWSOVSA-N	225.336	3.334	30	30	BGEC	
N#Cc1cccc([C@H](N)c2ccc(Cl)cc2)c1	116364326	RXUQGMOINNYNCP-CQSZACIVSA-N	242.709	3.260	30	30	BGEC	
Fc1nc(C(F)(F)F)ccc1C(F)(F)F	396073602	FQMWGZSXWROALP-UHFFFAOYSA-N	233.086	3.258	30	30	BGEC	
O=[N+]([O-])c1ccc(C#Cc2ccc(F)cc2)cc1	21995681	ZITIPCXISLNCKV-UHFFFAOYSA-N	241.221	3.134	30	30	BGEC	
N#Cc1cc(N2CCCCC2)nc2ccccc12	39140316	PMXZFISGNWVTRJ-UHFFFAOYSA-N	237.306	3.097	30	30	BGEC	
O=CCC/C=C1\C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	113354563	WFEISWUNAJPLRX-MFLGCJTJSA-N	204.313	3.348	30	30	BGEC	
CCCCCCCCCC(=O)OCCN(C)C	95811656	HWBWDUHZAQZBIM-UHFFFAOYSA-N	243.391	3.232	30	30	BGEC	
CC(=NOCc1ccc(F)cc1)c1cnoc1C	725274088	VHLDQGMFJXERAO-UHFFFAOYSA-N	248.257	3.063	30	30	BGEC	
CC[C@H](CNCCS)[C@H]1CCC[C@H](C)C1	5420224	QNOOSKUOKMQAOR-XQQFMLRXSA-N	229.433	3.358	30	30	BGEC	
CC[C@H](CNCCS)[C@H]1CCC[C@@H](C)C1	31598729	QNOOSKUOKMQAOR-UPJWGTAASA-N	229.433	3.358	30	30	BGEC	
CCC(=CB1OC(C)(C)C(C)(C)O1)CC	307496044	MVMWUEZXGHOQAG-UHFFFAOYSA-N	210.126	3.364	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@]3(C)C[C@H]21	256432211	MVWIPOIFSDKSIW-JPSNCLMPSA-N	218.340	3.402	30	30	BGEC	
COc1cccc(N(CC#N)c2ccccc2)c1	139674260	KOPARNRXQSNNEO-UHFFFAOYSA-N	238.290	3.357	30	30	BGEC	
C#CCOC(=O)Nc1ccc(Cl)c(Cl)c1	4335940	UOUSXPFCMBYVGR-UHFFFAOYSA-N	244.077	3.175	30	30	BGEC	
Fc1ccc([C@]2(c3ccccc3F)CO2)cc1	82123353	LJDVCWKAVLHZGH-AWEZNQCLSA-N	232.229	3.239	30	30	BGEC	
C=C(C)[C@H]1C[C@@H]2[C@@H](CO)[C@H]3CC[C@@H](C3)[C@H]2C1	256311872	NNUOJGRBGBIPAE-SAAWNECCSA-N	220.356	3.243	30	30	BGEC	
CC[C@H](CNCCS)[C@@H]1CCC[C@@H](C)C1	31598720	QNOOSKUOKMQAOR-JHJVBQTASA-N	229.433	3.358	30	30	BGEC	
Oc1ccc(N=Cc2cccs2)cc1	254816774	RVEBRJUUQOSBNV-UHFFFAOYSA-N	203.266	3.204	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@@]3(C)C[C@@H]21	256432217	MVWIPOIFSDKSIW-VMPUKSAESA-N	218.340	3.402	30	30	BGEC	
CC1=CC/C(=C(/C)CO)C(=O)CC(C)=CCC1	263637710	OYONKNQJEXRUQZ-OMVALIAMSA-N	234.339	3.331	30	30	BGEC	
CC(C)CCC[C@H](C)CCOCC=O	5759003	BGUUSKIYBZUCDC-LBPRGKRZSA-N	200.322	3.054	30	30	BGEC	
CC(=NOc1cccc(F)n1)c1ccccc1	254704856	KBFTYKOVIIJCRK-UHFFFAOYSA-N	230.242	3.024	30	30	BGEC	
N#Cc1cc(F)c(Cl)cc1Br	575676278	OYRQMWDKDRNKPJ-UHFFFAOYSA-N	234.455	3.113	30	30	BGEC	
C=CCCOc1ccc(Cl)c(F)c1	134223844	BJGGKSHMUAZPNW-UHFFFAOYSA-N	200.640	3.434	30	30	BGEC	
Cc1ccc(C#N)c(Oc2cccnc2C)c1	89065405	CXNYRTZWGICDNN-UHFFFAOYSA-N	224.263	3.362	30	30	BGEC	
N#Cc1ncoc1-c1cccc(C(F)(F)F)c1	107986	XOOHPQCJYMDORP-UHFFFAOYSA-N	238.168	3.232	30	30	BGEC	
C=C1CCO[P@](=O)(OCC)C(=C)C1	39099165	REFGNQSOGQVPKR-CYBMUJFWSA-N	202.190	3.096	30	30	BGEC	
C=C(C)COc1ccccc1Br	19504497	HPZXEWQLFFUHHD-UHFFFAOYSA-N	227.101	3.404	30	30	BGEC	
N#CC1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1	34616024	SRRYTQUNCUSJPQ-MQVJKMGUSA-N	240.350	3.343	30	30	BGEC	
C=C[C@@]1(C)Cc2occ(C)c2[C@@H]2OC(=O)C(=C)[C@@H]21	13532023	VXZIFOKTSURLNL-YDHLFZDLSA-N	244.290	3.107	30	30	BGEC	biogenic,in-vitro
CC[C@@H]1CCCCC[C@@H]1CCOC(=O)CC#N	33610962	MWRFTVDLCGREAK-CHWSQXEVSA-N	237.343	3.440	30	30	BGEC	
CCO[C@H]1CC(C)=C1C#Cc1ccccc1	39099929	IYGBYPRYLVLYLP-HNNXBMFYSA-N	212.292	3.163	30	30	BGEC	
N#CCSc1ccc(OC(F)(F)F)cc1	4351087	KYKWZYSSABXFBZ-UHFFFAOYSA-N	233.214	3.201	30	30	BGEC	
ON=CC1=C(Cl)c2ccccc2CC1	254367858	UYDVSRSVBRFNCK-UHFFFAOYSA-N	207.660	3.043	30	30	BGEC	
Cc1cc(C(=O)C=Cc2ccoc2)c(C)o1	2265228142	SORYCOCZNXHLEH-UHFFFAOYSA-N	216.236	3.386	30	30	BGEC	
C#CCOc1ccc(OCc2ccccc2)cc1	6644687	HUUBKHWJMFZVCT-UHFFFAOYSA-N	238.286	3.278	30	30	BGEC	
C[C@H](C#N)Oc1ccc(Cl)cc1Cl	115268	ZPCPDZBZHLVQKQ-ZCFIWIBFSA-N	216.067	3.284	30	30	BGEC	
Cc1ccc(C)n1N(C)c1cccc(F)c1C#N	140604	ONNZYZJZJFDZKF-UHFFFAOYSA-N	243.285	3.015	30	30	BGEC	
C=C(C)C[C@H](N)c1ccc(OC(C)C)cc1	396486507	KHLPALDOOPVUCC-AWEZNQCLSA-N	219.328	3.440	30	30	BGEC	
CCOc1ccccc1N=Cc1ccc[nH]1	389791085	LTHZRRLRERQAGW-UHFFFAOYSA-N	214.268	3.164	30	30	BGEC	
C=C(Br)CNc1ccccc1	1684544	LWQICASDSYKVPZ-UHFFFAOYSA-N	212.090	3.007	30	30	BGEC	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C	13373001	FRMCCTDTYSRUBE-GGAZOKNXSA-N	220.356	3.386	30	30	BGEC	endogenous,in-man
N#Cc1cc(Cl)nc(OCc2ccccc2)c1	122537368	DCRFOFSGAZQBFJ-UHFFFAOYSA-N	244.681	3.186	30	30	BGEC	
O=C1C=C(c2cccc(Br)c2)CC1	33465899	YVWVXDNYUQMCDE-UHFFFAOYSA-N	237.096	3.195	30	30	BGEC	
CN(Cc1ccccc1)C1(C#N)CCCCC1	142031612	VSKBHYADUFBQKK-UHFFFAOYSA-N	228.339	3.345	30	30	BGEC	
CS/C(N)=N/c1c(Cl)cccc1Cl	4381776	QXNWSWDAHZQGRO-UHFFFAOYSA-N	235.139	3.303	30	30	BGEC	
CC1=CC(=O)c2c(C)ccc(C(C)C)c2C1=O	6070744	ZPQRKKKZKXGBCB-UHFFFAOYSA-N	228.291	3.444	30	30	BGEC	biogenic
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1	14452347	MROVETGJOLYNJI-BYCMXARLSA-N	234.339	3.019	30	30	BGEC	biogenic
CSC(=CC(=O)C(C)(C)C)SC	124836	YRBXZGSBBRNDSB-UHFFFAOYSA-N	204.360	3.169	30	30	BGEC	
C=CC[C@]1(C)CCc2cc(OC)ccc2C1=O	39111213	GCJXCFVAIVQVDN-OAHLLOKOSA-N	230.307	3.407	30	30	BGEC	
CC(C)[C@@H]1CCC(=O)C=C1Cc1ccoc1	138804525	PSPSZRWULPMODQ-AWEZNQCLSA-N	218.296	3.384	30	30	BGEC	
CC1=CC2=C(C(=O)C1=O)[C@@H](C)CC[C@@H]2C(C)C	100232119	DXGOWNAYXJKDFJ-GXSJLCMTSA-N	232.323	3.083	30	30	BGEC	
CC[C@H](CNCCS)[C@@H]1CCC[C@H](C)C1	5420223	QNOOSKUOKMQAOR-YNEHKIRRSA-N	229.433	3.358	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@H]2C	256082875	CPXNYDJEIBAYLC-OJVARPOJSA-N	222.372	3.488	30	30	BGEC	
C=CC[C@@H](OC(C)=O)c1ccc(C)cc1	21990244	NBXIDWCROBCCSS-CYBMUJFWSA-N	204.269	3.175	30	30	BGEC	
C=C[C@@H](C)Oc1nc2ccccc2s1	45237304	CMRRHKHDDDNPJX-MRVPVSSYSA-N	205.282	3.250	30	30	BGEC	
CC(C)CCCCCCOC[C@H]1CO1	5758401	JSZKLRMSOMDYEI-LBPRGKRZSA-N	200.322	3.008	30	30	BGEC	
C#CCCC1CCN(C(=O)OC(C)(C)C)CC1	219751645	QCJJQMHCBVBUPR-UHFFFAOYSA-N	237.343	3.047	30	30	BGEC	
C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	4029091	IAXXETNIOYFMLW-COPLHBTASA-N	222.328	3.321	30	30	BGEC	
CN1c2ccc(Cl)cc2C(C)(C)[C@@H]1CC=O	201185484	MZAJTIWGVJOVDQ-LBPRGKRZSA-N	237.730	3.025	30	30	BGEC	
O=C1CCC/C1=C\CCc1ccccc1	6096112	IWPCQYNYKGMVEC-UKTHLTGXSA-N	200.281	3.299	30	30	BGEC	
CCCCCCCCCCCNCCO	100061000	BZMGMGOJSGJEAY-UHFFFAOYSA-N	215.381	3.099	30	30	BGEC	
C[C@H](C=O)C[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21	256603959	VNKKGPNWAJUTKI-AJSWTNHPSA-N	206.329	3.284	30	30	BGEC	
C[C@@]1(C#N)CCc2cc(Br)ccc21	261143741	PMBQJYKLIYJZDG-NSHDSACASA-N	236.112	3.177	30	30	BGEC	
COC(=O)c1ccccc1/N=C/c1ccccc1	5997555	ZCFRWOFFFLZLDU-LFIBNONCSA-N	239.274	3.224	30	30	BGEC	
N#Cc1cccc2c1Nc1ccccc1O2	75883545	DYIZCEGNHOHUAV-UHFFFAOYSA-N	208.220	3.408	30	30	BGEC	
C=CCNc1cccc(C(F)(F)F)c1	33605100	DGJLLKBHFCFOOZ-UHFFFAOYSA-N	201.191	3.303	30	30	BGEC	
[N-]=[N+]=Nc1cc(Br)ccc1[N+](=O)[O-]	87667454	KPDFJFUOWQWDPT-UHFFFAOYSA-N	243.020	3.299	30	30	BGEC	
CON=CC(C)(C)Sc1ccc(C)cc1	254702613	WCWCTKSTPRSAHH-UHFFFAOYSA-N	223.341	3.498	30	30	BGEC	
Cc1ccc(C(=O)CC#N)c2ccccc12	36405078	ZHRNKCBKJZNWDY-UHFFFAOYSA-N	209.248	3.245	30	30	BGEC	
N#Cc1cc(Br)sc1Cl	261146988	QETUHQSPGCCEAQ-UHFFFAOYSA-N	222.494	3.036	30	30	BGEC	
C=CCOc1cc2ccccc2cc1C(=O)O	19806701	RCZICCAGPWYUPS-UHFFFAOYSA-N	228.247	3.103	30	30	BGEC	
CCCCCCCCCCCNCC(=O)O	103832930	QZVLLXPELCRVPR-UHFFFAOYSA-N	229.364	3.191	30	30	BGEC	
C[C@H](C=O)CC1=C[C@H]2C[C@H]1[C@H]1CCC[C@@H]21	256508798	MYGSQSSMAQWWNN-QXALJWCJSA-N	204.313	3.204	30	30	BGEC	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@H](C)[C@@H]12	575440281	GFZDSNIBOLHOJA-HYNSBDGHSA-N	232.323	3.241	30	30	BGEC	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]23CO3)C1(C)C	32166629	XPGWKKLDFXNBPJ-SAAVVOQKSA-N	220.356	3.484	30	30	BGEC	endogenous,in-man
Clc1cc(Cl)cc(/N=C2\NCCS2)c1	13858488	HXENQTNLXPSEFJ-UHFFFAOYSA-N	247.150	3.317	30	30	BGEC	
C=CCCC[C@H](C(=O)O)c1ccccc1	86350311	CGCWGHILDIXRMP-LBPRGKRZSA-N	204.269	3.211	30	30	BGEC	
C=C1C=C(C)[P@](=O)(OCC)OCC1	39099162	QMCHHGFBAGCUJP-ZDUSSCGKSA-N	202.190	3.096	30	30	BGEC	
C/C=C/C(=O)[C@@H]1C(C)=CC[C@@H]2[C@@H]1C2(C)C	256081146	ABLGZAJOVGRAJX-DLSRUPSVSA-N	204.313	3.370	30	30	BGEC	
CC/C=C\CCOC(=O)C#CCCCCC	33842369	ANJQMBWSXVCLTG-VURMDHGXSA-N	222.328	3.470	30	30	BGEC	in-vitro
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@]3(C)O[C@@H]3C[C@H]21	256415806	FUMIEXJMOTUCGS-NRFRHTMUSA-N	218.340	3.402	30	30	BGEC	
C=C(C)[C@@H]1OC(C)(C)O[C@H]1c1ccccc1	32136032	CNGKFYANSCKHER-STQMWFEESA-N	218.296	3.455	30	30	BGEC	
ON=C1CCSc2ccc(Cl)cc21	254847890	APSUJQIKHWGVBW-UHFFFAOYSA-N	213.689	3.014	30	30	BGEC	
C=C[C@H]1OC(C)(C)OC[C@@H]1c1ccccc1	5762604	NEXCBHKIFUSUQY-CHWSQXEVSA-N	218.296	3.108	30	30	BGEC	
C=CC[C@H](OC(C)=O)c1ccc(C)cc1	21990241	NBXIDWCROBCCSS-ZDUSSCGKSA-N	204.269	3.175	30	30	BGEC	
C=CCC1CCN(C(=O)OC(C)(C)C)CC1	26896149	UNZYCQRJXHPCBJ-UHFFFAOYSA-N	225.332	3.210	30	30	BGEC	
N#CCc1nc(Cl)c2cc(Cl)ccc2n1	96330787	GNCNYAVKIVUSMD-UHFFFAOYSA-N	238.077	3.003	30	30	BGEC	
C[C@H]1CCC[C@@H]1/C(=N/O)c1ccccc1	15923498	WESHMPKYQQWPMA-JYOSQDBOSA-N	203.285	3.301	30	30	BGEC	
Cc1cc(C#N)ccc1-c1ccc(O)cc1	44857461	KVBAHALKLZAEMT-UHFFFAOYSA-N	209.248	3.239	30	30	BGEC	
N#Cc1c[nH]cc1-c1ccccc1Br	196149366	HPRHBOKLRCJFKY-UHFFFAOYSA-N	247.095	3.316	30	30	BGEC	
C[C@@]1(Cc2ccccc2)C=CC(=O)CC1	91365992	GWUBDLBLYGGXJB-CQSZACIVSA-N	200.281	3.155	30	30	BGEC	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]23CO3)C1(C)C	231395996	XPGWKKLDFXNBPJ-JWOJSXKRSA-N	220.356	3.484	30	30	BGEC	endogenous,in-man
N#Cc1cccc(Oc2cccc(F)c2)c1	59679548	FKKLQDCPVNWOBY-UHFFFAOYSA-N	213.211	3.490	30	30	BGEC	
CS/C(=N\c1c(C)cccc1C)N(C)C	4382123	ZZYPENLWVJIPOY-SEYXRHQNSA-N	222.357	3.216	30	30	BGEC	
CCCCCCCCC1=N[C@](CC)(CO)CO1	100116534	HYKRXSPZUWSKGW-CQSZACIVSA-N	241.375	3.307	30	30	BGEC	
C=CCc1ccc(OC(=O)[C@H](C)CC)c(OC)c1	38636557	SGAQPQHTGWRULN-LLVKDONJSA-N	248.322	3.375	30	30	BGEC	
C[C@]1(Cc2ccccc2)C=CC(=O)CC1	91365993	GWUBDLBLYGGXJB-AWEZNQCLSA-N	200.281	3.155	30	30	BGEC	
Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1	139169	VJMPPNLTGVFTQO-UHFFFAOYSA-N	231.686	3.014	30	30	BGEC	
Cc1ccc(C)c(CCCCNCCS)c1	96328057	BEHBDYZLHMOZAU-UHFFFAOYSA-N	237.412	3.146	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](C)C(=O)C[C@@H]21	256446696	UCHJHXMSDQOFQM-PRFQISJJSA-N	218.340	3.450	30	30	BGEC	
COc1ccc2c(OC)ccc3c2c1C=CC3=O	133668	KTVCHUWSDHYTMO-UHFFFAOYSA-N	240.258	3.067	30	30	BGEC	
CC(C)N(c1ccc(C#N)cc1)C(C)C	33369631	TWFWUDXARNEXLJ-UHFFFAOYSA-N	202.301	3.181	30	30	BGEC	
C#Cc1ccc(C(F)(F)F)c(Cl)c1	1536083894	DPRYFQVFAHHWFS-UHFFFAOYSA-N	204.578	3.340	30	30	BGEC	
O=CCC/C=C1\C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21	223496483	WFEISWUNAJPLRX-GTVZXOINSA-N	204.313	3.348	30	30	BGEC	
Cc1cc(F)ccc1-c1c[nH]cc1C#N	96347007	GHYIQEZXKQDJIL-UHFFFAOYSA-N	200.216	3.001	30	30	BGEC	
C=CCc1ccc(OC(=O)[C@@H](C)CC)c(OC)c1	38636560	SGAQPQHTGWRULN-NSHDSACASA-N	248.322	3.375	30	30	BGEC	
C#Cc1cc(Br)ccc1Cl	236055735	XRKHYFHRFAAWSJ-UHFFFAOYSA-N	215.477	3.084	30	30	BGEC	
C=C(C)[C@@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@H]2O)C1	85850821	MROVETGJOLYNJI-DFBGVHRSSA-N	234.339	3.019	30	30	BGEC	biogenic
C#Cc1ccc(OCc2ccccc2)c(OC)c1	34570646	PLUHQGRVJMSIDW-UHFFFAOYSA-N	238.286	3.256	30	30	BGEC	
CCCCCCCC[C@H]1CC(=O)CC1=O	86023430	SKPOJVSKGJMOJV-NSHDSACASA-N	210.317	3.285	30	30	BGEC	endogenous,in-man
C=C(C)C[C@H](OC(C)=O)C(Cl)(Cl)Cl	5158306	ZFIHZJPVRVOBFF-ZETCQYMHSA-N	245.533	3.255	30	30	BGEC	
COc1c(Cl)cc(Cl)cc1CC#N	34792394	MWKHYBMHQXRKEI-UHFFFAOYSA-N	216.067	3.068	30	30	BGEC	
COc1ccc(-c2ccc(OC)cc2C#N)cc1	85642	YTFJXLBVBXNSDD-UHFFFAOYSA-N	239.274	3.242	30	30	BGEC	
CCCCCCCOc1ccccc1C(N)=O	2020969	IQXXUMKLTPIHNP-UHFFFAOYSA-N	235.327	3.135	30	30	BGEC	
CN(C)c1scc(-c2ccccc2)c1C#N	125175	SQIDPAKJMQVJJT-UHFFFAOYSA-N	228.320	3.353	30	30	BGEC	
CC1=C(Br)C(=O)CC(C)(C)C1	22003354	LOOICURBBVVICD-UHFFFAOYSA-N	217.106	3.044	30	30	BGEC	
CO/C(=N\C1CCCCC1)NC1CCCCC1	141190816	MPDGNPFIUCLAMJ-UHFFFAOYSA-N	238.375	3.244	30	30	BGEC	
CC(C)Cc1ccc(C(=O)/C=C/N(C)C)cc1	104529	VVRMTQLORDIEHF-MDZDMXLPSA-N	231.339	3.143	30	30	BGEC	
CCCC1=CC(=O)c2ccc(C)cc2C1=O	39097557	VLVQHKJNVZQYOM-UHFFFAOYSA-N	214.264	3.101	30	30	BGEC	
C=C(C)COc1cccc(Br)c1	19470343	RCVAQVYQEROXRO-UHFFFAOYSA-N	227.101	3.404	30	30	BGEC	
CON=C(C)[C@H]1C[C@H]1c1ccc(Cl)cc1	4042257	GFOPFLIRWQXMEB-NEPJUHHUSA-N	223.703	3.466	30	30	BGEC	
C=C(C)[C@H]1C[C@@H]2[C@H](CO)[C@H]3CC[C@@H](C3)[C@H]2C1	256311869	NNUOJGRBGBIPAE-JRULLXGZSA-N	220.356	3.243	30	30	BGEC	
COc1cccc([C@H]2CCCC/C2=N/O)c1	100401606	CUDFEJYCSUPXKN-HUTFPVNGSA-N	219.284	3.183	30	30	BGEC	
CCc1ccc2c(c1)C(=O)C1=C(CCCC1)C2=O	2018723	PXLXSNXYTNRKFR-UHFFFAOYSA-N	240.302	3.499	30	30	BGEC	
C=C(CCOC(C)=O)[C@@H]1CC=C(C)CC1	5767249	IVIORUOCIAMOLJ-CYBMUJFWSA-N	208.301	3.242	30	30	BGEC	
ON=C(c1ccccn1)[C@H]1C[C@H]1c1ccccc1	254839441	LLTGJZQOEJPCRO-STQMWFEESA-N	238.290	3.064	30	30	BGEC	
O=C(CC1=CC[C@H](C2CCCCC2)CC1)NO	5413362	YESHEVGHJYMBED-ZDUSSCGKSA-N	237.343	3.189	30	30	BGEC	
CC(C)Cc1ccc([C@@H](C)/C=N/O)cc1	5760145	TVVYFXMDNBMONX-LUHPIMIVSA-N	205.301	3.449	30	30	BGEC	
CC[C@H]1CCCCC[C@H]1CCOC(=O)CC#N	33610965	MWRFTVDLCGREAK-STQMWFEESA-N	237.343	3.440	30	30	BGEC	
C/C(=N\O)C(C)(C)Nc1ccc(Cl)cc1	13465581	HRHBPYOJWFERLH-RIYZIHGNSA-N	226.707	3.381	30	30	BGEC	
CS/C(=N\C#N)Sc1cccc(C)c1	15443588	WBTOGBUBDORZDO-ZRDIBKRKSA-N	222.338	3.287	30	30	BGEC	
ON=Cc1sc2ccccc2c1Cl	254495212	KSSLVPQWNVMGLB-UHFFFAOYSA-N	211.673	3.363	30	30	BGEC	
CCCCCCCOB1O[C@@H](C)C[C@H](C)O1	195758984	JJURZGHGBZDTGQ-RYUDHWBXSA-N	228.141	3.172	30	30	BGEC	
CCCCCCC[C@]1(C(=O)OC)CCCC1=O	100296954	NUKUEPMJQQXHDS-AWEZNQCLSA-N	240.343	3.259	30	30	BGEC	
C=CC[C@@](C#N)(C(=O)OCC)[C@@H](C)CCC	87489379	UKTWPGDYTUPYNF-AAEUAGOBSA-N	223.316	3.072	30	30	BGEC	
O/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1	107778	SLPKISRAKPEEGH-YIXHJXPBSA-N	244.077	3.142	30	30	BGEC	
CCCCC[C@H](C)C(C)(C)[C@@](C)(O)C#CO	96347130	UHAZERFSONZXLJ-JSGCOSHPSA-N	226.360	3.313	30	30	BGEC	
C=CCc1ccc(OC(=O)/C(C)=C/C)c(OC)c1	38636671	XRBFCTNRJMOUMF-IZZDOVSWSA-N	246.306	3.295	30	30	BGEC	
N#Cc1ccc2c(c1)Oc1ccccc1N2	72109076	GVULGBMMUORKKO-UHFFFAOYSA-N	208.220	3.408	30	30	BGEC	
C[C@H](C#N)CNCc1cc2ccccc2s1	183822233	MOEBXOIZNBCIII-SNVBAGLBSA-N	230.336	3.151	30	30	BGEC	
C[C@]1(C#N)CCc2cc(Br)ccc21	261143740	PMBQJYKLIYJZDG-LLVKDONJSA-N	236.112	3.177	30	30	BGEC	
CC(C)(C)/C(N)=N/c1cnc2ccccc2c1	62987809	DVAYBLKDFVPWJN-UHFFFAOYSA-N	227.311	3.270	30	30	BGEC	
C#Cc1cc(Cl)ccc1Br	130597648	AHFMLXQDHGQYDZ-UHFFFAOYSA-N	215.477	3.084	30	30	BGEC	
C=CCC(=O)c1cccc(C(F)(F)F)c1	42394515	DBHAGMOBZZTSLT-UHFFFAOYSA-N	214.186	3.464	30	30	BGEC	
COc1ccc2c(c1)[C@H]1CCCC[C@@H]1[C@@H]1O[C@H]21	6018778	SEEWCDWTXYKWKT-LWWSYDQCSA-N	230.307	3.423	30	30	BGEC	
Fc1cc(Br)cc(CS)c1	86694747	IQOPEFGSSSKONQ-UHFFFAOYSA-N	221.094	3.018	30	30	BGEC	
COc1ccc(C=CC(=O)c2ccoc2)cc1	2265279436	ATIQXFYTSDVDTE-UHFFFAOYSA-N	228.247	3.184	30	30	BGEC	
C/N=C(/Nc1cc(C)c(C)cc1C)SC	4347968	VHZFJXHQEBAIIV-UHFFFAOYSA-N	222.357	3.373	30	30	BGEC	
C=C(C)[C@@H]1CC[C@@](C)(C(=O)[C@@H]2CCCC2=O)C1=C	33608059	YJGPAVJDRYYIKH-WOSRLPQWSA-N	246.350	3.473	30	30	BGEC	
N#C[C@@H](F)Sc1nc2ccccc2s1	34505089	HCSRHRKRXYYTQE-QMMMGPOBSA-N	224.285	3.208	30	30	BGEC	
O=C1ON=C(c2ccccc2)[C@H]1C=C1CCCC1	100237379	JECLFKPTXDUCJI-CYBMUJFWSA-N	241.290	3.064	30	30	BGEC	
C(#C[C@@]12CCCCC[C@H]1O2)c1ccccc1	139334823	GEPXVJZRFFELBQ-CABCVRRESA-N	212.292	3.140	30	30	BGEC	
C[C@H]1CN/C(=N\c2ccc(F)c(Cl)c2)S1	134992	XKGMIEHXKWRLDW-LURJTMIESA-N	244.722	3.192	30	30	BGEC	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C	4521158	XPGWKKLDFXNBPJ-GPVWGEJLSA-N	220.356	3.484	30	30	BGEC	endogenous,in-man
Clc1cccc(N=Cc2cccnc2)c1	255978236	ICNPOLZLESTHLL-UHFFFAOYSA-N	216.671	3.486	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C)C(=O)C[C@@H]21	256446694	UCHJHXMSDQOFQM-IIEFLBBWSA-N	218.340	3.450	30	30	BGEC	
ON=Cc1ccc2c(c1)Cc1ccccc1-2	390059087	RFEROEKKTFHHIE-UHFFFAOYSA-N	209.248	3.066	30	30	BGEC	
C=CCCCCCCCCCC[C@@H](O)CO	33609402	KLRIGFIZXKJATE-CQSZACIVSA-N	228.376	3.427	30	30	BGEC	
COc1ccc(Oc2cccc(F)c2C#N)cc1	139671	ZQMZRWJCULMXQS-UHFFFAOYSA-N	243.237	3.498	30	30	BGEC	
CN(C)/C=C/C=C1/C(=O)c2cccc3cccc1c23	59602490	UBOWARPBLXPFPJ-LVZXCCAFSA-N	249.313	3.495	30	30	BGEC	
CC(=NO)c1sc(Nc2ccccc2)nc1C	1080663961	NVTCHSAMXPXVNU-UHFFFAOYSA-N	247.323	3.393	30	30	BGEC	
C#CCCc1ccc(Br)cc1	60224941	RBVRQKFWGAAQMR-UHFFFAOYSA-N	209.086	3.015	30	30	BGEC	
CCOc1cccc([C@@H](C#N)C(C)C)c1	39099221	NDVPOBQLCINDGN-ZDUSSCGKSA-N	203.285	3.348	30	30	BGEC	
C=CCOc1ccc2cc(C#N)sc2c1	95080379	GLEBTYYMGQNLLB-UHFFFAOYSA-N	215.277	3.338	30	30	BGEC	
O/N=C/c1ccc(-c2ccc(F)cc2F)o1	142053	PKVHSVXRAMXKCN-MKMNVTDBSA-N	223.178	3.033	30	30	BGEC	
Cc1ccc(C(=O)/C=C/C=C/C=C/N(C)C)cc1	63603699	HFFAHCJERQPTGG-OOGNGHGOSA-N	241.334	3.365	30	30	BGEC	
Cc1ccc(Nc2cc(C#N)ccn2)cc1	19484320	XAPOQYFHSBSMEU-UHFFFAOYSA-N	209.252	3.005	30	30	BGEC	
N#Cc1c[nH]cc1-c1cccc(Br)c1	95935416	NXTCKTIIDXEFAF-UHFFFAOYSA-N	247.095	3.316	30	30	BGEC	
CCOC(=O)[C@@H](C#N)CC[C@H]1CC=C(C)C1(C)C	38634563	SYMWOPNVYXFROF-CHWSQXEVSA-N	249.354	3.462	30	30	BGEC	
OC1(C#Cc2ccccc2)CCCCCC1	2492200	LJDCCILAXXFCAW-UHFFFAOYSA-N	214.308	3.123	30	30	BGEC	
Cc1cccc(/N=C2/NC(C)(C)C[C@H](C)O2)c1	32133613	NIQRZQPGICFICB-NSHDSACASA-N	232.327	3.160	30	30	BGEC	
C=C[C@H](O)[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@@H]2C	256082876	CPXNYDJEIBAYLC-QAIIKZMUSA-N	222.372	3.488	30	30	BGEC	
N#CCc1ccc(NC2(C#N)CCCC2)cc1	79140	DYXYBMYELMUTJS-UHFFFAOYSA-N	225.295	3.001	30	30	BGEC	
C=C(C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1	32136030	CNGKFYANSCKHER-CHWSQXEVSA-N	218.296	3.455	30	30	BGEC	
C[C@@H]1CN/C(=N\c2ccc(F)c(Cl)c2)S1	134993	XKGMIEHXKWRLDW-ZCFIWIBFSA-N	244.722	3.192	30	30	BGEC	
CCCCCCCCC1=N[C@@](CC)(CO)CO1	100116528	HYKRXSPZUWSKGW-AWEZNQCLSA-N	241.375	3.307	30	30	BGEC	
C=CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@]3(C)O[C@H]3C[C@@H]21	256415808	FUMIEXJMOTUCGS-VMPUKSAESA-N	218.340	3.402	30	30	BGEC	
ON=Cc1ccc(-c2ccc(Cl)cc2)o1	252370074	NJFUMSDVJZXMKK-UHFFFAOYSA-N	221.643	3.408	30	30	BGEC	
CN(C)/C=C/C(=O)c1csc2ccccc12	69395	WCFWLANXUNUWOP-BQYQJAHWSA-N	231.320	3.159	30	30	BGEC	
C[C@@](F)(C(F)F)C(F)(F)OC(F)(F)F	223583402	YTNOBUQXUYRFSI-GSVOUGTGSA-N	232.070	3.109	30	30	BGEC	
CSC(=CC(=O)c1cccs1)SC	79629	NVQYKYSZUWPZMN-UHFFFAOYSA-N	230.379	3.498	30	30	BGEC	
CCCCCCCC(=O)O[C@H]1CCCC[C@H]1O	111888230	NELXLKVTAUYLLT-OLZOCXBDSA-N	242.359	3.194	30	30	BGEC	
CS/C(N)=N\c1cccc(Cl)c1Cl	4381822	XCHFXGDOMTUPFZ-UHFFFAOYSA-N	235.139	3.303	30	30	BGEC	
C(#C[C@]12CCCCC[C@@H]1O2)c1ccccc1	139334695	GEPXVJZRFFELBQ-LSDHHAIUSA-N	212.292	3.140	30	30	BGEC	
COc1ccc(Oc2ccccc2C=NO)cc1	254632996	VQIZBHKIVMCESZ-UHFFFAOYSA-N	243.262	3.296	30	30	BGEC	
CC(=O)/C(=C\N(C)C)SCc1ccccc1C	1048006	NIDONCLUKIBORU-NTEUORMPSA-N	249.379	3.220	30	30	BGEC	
CCCCC#Cc1cccc([N+](=O)[O-])c1	89157259	LOSWVWGYBGMGEG-UHFFFAOYSA-N	203.241	3.137	30	30	BGEC	
Cc1csc(NN=C2CCCCC2)n1	80091	DUXJPESAETZJST-UHFFFAOYSA-N	209.318	3.184	30	30	BGEC	
C=C(C)[C@@H]1CC[C@@](C)(C(=O)[C@H]2CCCC2=O)C1=C	256091471	YJGPAVJDRYYIKH-HEHGZKQESA-N	246.350	3.473	30	30	BGEC	
C[Si](C)(C)C#Cc1cc(Cl)ncc1F	2265385035	RCNZGYFBUKGVGO-UHFFFAOYSA-N	227.742	3.103	30	30	BGEC	
C/C(=C\C(=O)c1cccc(Cl)c1F)N(C)C	4693412	AUIPJWVQARTWCQ-BQYQJAHWSA-N	241.693	3.127	30	30	BGEC	
CC(C)CCCCCCOC[C@@H]1CO1	5758400	JSZKLRMSOMDYEI-GFCCVEGCSA-N	200.322	3.008	30	30	BGEC	
COc1cccc([C@@H]2CCCC/C2=N/O)c1	100401604	CUDFEJYCSUPXKN-JOLOJFPGSA-N	219.284	3.183	30	30	BGEC	
Cc1ccc([S@@](=O)/N=C/c2ccccc2)cc1	8550563	DXUXJHYSHVJFKY-JMPLCFMRSA-N	243.331	3.137	30	30	BGEC	
CCCCCCCCCCNCCCN	111054034	FHKWCXVXPHXBAC-UHFFFAOYSA-N	214.397	3.066	30	30	BGEC	
COc1ccc(CC#N)cc1SC(F)F	60279995	NHGAIECJUPCOOK-UHFFFAOYSA-N	229.251	3.076	30	30	BGEC	in-vitro
CC(C)=C(/C(C)=N/O)c1ccc(N(C)C)cc1	173650	FFOHOHYVNBXNPE-RVDMUPIBSA-N	232.327	3.396	30	30	BGEC	
CO/C=N/c1nc2c(s1)CCc1ccccc1-2	4336135	UCPDZMGYOWCROX-RIYZIHGNSA-N	244.319	3.215	30	30	BGEC	
[N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)O)c1	77254483	OWECNHMRTWJKDH-UHFFFAOYSA-N	218.176	3.137	30	30	BGEC	
C=CC[C@](C#N)(C(=O)OCC)[C@H](C)CCC	2579329	UKTWPGDYTUPYNF-DGCLKSJQSA-N	223.316	3.072	30	30	BGEC	
CCOC(=O)[C@H](C#N)CC[C@H]1CC=C(C)C1(C)C	38634561	SYMWOPNVYXFROF-QWHCGFSZSA-N	249.354	3.462	30	30	BGEC	
C=C(C)C[C@@H](N)c1ccc(OC(C)C)cc1	396486510	KHLPALDOOPVUCC-CQSZACIVSA-N	219.328	3.440	30	30	BGEC	
C=C(CCOC(C)=O)[C@H]1CC=C(C)CC1	5767117	IVIORUOCIAMOLJ-ZDUSSCGKSA-N	208.301	3.242	30	30	BGEC	
N#Cc1cccc([C@@H](N)c2ccc(Cl)cc2)c1	90567756	RXUQGMOINNYNCP-AWEZNQCLSA-N	242.709	3.260	30	30	BGEC	
C/N=C1/Cc2ccccc2N(C)c2ccccc21	111905783	GBGAKVVPCIFCRS-VKAVYKQESA-N	236.318	3.430	30	30	BGEC	
CON=CCC(=O)c1ccc(Cl)c(Cl)c1	254485777	FCASRJOSKITIFV-UHFFFAOYSA-N	246.093	3.198	30	30	BGEC	
C(=N/c1ccc(-c2cnco2)cc1)\c1cccnc1	106898	WWNWAMABJXDRLA-GIJQJNRQSA-N	249.273	3.487	30	30	BGEC	
CCC[C@](C)(C#N)/N=N/[C@@H](C#N)CC(C)C	31318103	CVLPHLARBKIAPB-VBMPLNBNSA-N	220.320	3.459	30	30	BGEC	
N#Cc1ccc(-c2cnc(Cl)s2)cc1	35994086	WSGKOCQBWIRDOE-UHFFFAOYSA-N	220.684	3.335	30	30	BGEC	
CCC(=NO)/C(C)=C\c1ccc(F)cc1	242498635	HKROEBDHHKMNBZ-UHFFFAOYSA-N	207.248	3.469	30	30	BGEC	
N#CC1(Nc2ccc(Cl)cc2)CCC1	37936161	GNAAHTAHEHWNSX-UHFFFAOYSA-N	206.676	3.198	30	30	BGEC	
CCCCCCCCNC(=S)S	111866896	WEDQZAOZTZPJOU-UHFFFAOYSA-N	205.392	3.151	30	30	BGEC	
C#Cc1ccc(N(CCC)CCC)cc1	1082591761	HNOXKSLOEIKJCJ-UHFFFAOYSA-N	201.313	3.294	30	30	BGEC	
Cc1ccc(Sc2ccc(C=NO)cn2)cc1	254872847	XKHVJLPRNQUQJI-UHFFFAOYSA-N	244.319	3.349	30	30	BGEC	
C=C1CC(C(=O)c2cccc([C@]3(C)CCO3)c2)C1	2265381397	LJYZJXHFNRJUOV-INIZCTEOSA-N	242.318	3.471	30	30	BGEC	
C[C@@H](C#N)CNCc1cc2ccccc2s1	183822249	MOEBXOIZNBCIII-JTQLQIEISA-N	230.336	3.151	30	30	BGEC	
C=C(C)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl	5158310	ZFIHZJPVRVOBFF-SSDOTTSWSA-N	245.533	3.255	30	30	BGEC	
C#CCn1ccc2cc(Br)ccc21	75218181	BRUSQIJDBGUJIM-UHFFFAOYSA-N	234.096	3.037	30	30	BGEC	
C=C(CN(C)C)C(=O)c1cccc2ccccc12	146209322	GZQBIZSHLXUKPL-UHFFFAOYSA-N	239.318	3.140	30	30	BGEC	
N#Cc1sc(Br)cc1Cl	261183455	GFQDJSTWXDCQPL-UHFFFAOYSA-N	222.494	3.036	30	30	BGEC	
CC(C)CB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1	196450033	QGWQMLAZUPRXGK-UHXUPSOCSA-N	236.164	3.371	30	30	BGEC	
Cc1cc(Br)cc2c(C#N)c[nH]c12	142874961	ZQJFSYASHBQGOQ-UHFFFAOYSA-N	235.084	3.111	30	30	BGEC	
C=C/C(C)=C/[C@@H]1OC[C@]2(C)CCC(=O)C(C)=C12	96334380	NYCIXAIPHCQNDD-AWGPODSSSA-N	232.323	3.203	30	30	BGEC	
N#Cc1cc(Cl)c(Br)s1	236034731	OXFJDBXVGSQUSF-UHFFFAOYSA-N	222.494	3.036	30	30	BGEC	
C[C@H](C=O)CC1=C[C@H]2C[C@H]1[C@H]1CCC[C@H]21	256508797	MYGSQSSMAQWWNN-FRVYIDGWSA-N	204.313	3.204	30	30	BGEC	
ClC(=Nc1cccnc1)c1ccccc1	575628272	IJXGTYYUTMDCLF-UHFFFAOYSA-N	216.671	3.399	30	30	BGEC	
CC(=O)CC(=O)C1=C(C)CCCC1(C)C	111873848	HZBFGGQVOGNFKB-UHFFFAOYSA-N	208.301	3.061	30	30	BGEC	
N#Cc1cccc2c1Oc1ccccc1O2	135772469	SIFGLLCKPFRDCO-UHFFFAOYSA-N	209.204	3.456	30	30	BGEC	
CC1(C)CN(Cc2ccccc2)CC[C@@H]1C#N	259379250	VXODFZTYZUZQMP-CQSZACIVSA-N	228.339	3.058	30	30	BGEC	
C=C(C)C(=O)OCc1cccc2ccccc12	2379157	XUFGRSOFTCSQJA-UHFFFAOYSA-N	226.275	3.459	30	30	BGEC	in-vitro
C[C@@H](C#N)Oc1ccc(Cl)cc1Cl	115264	ZPCPDZBZHLVQKQ-LURJTMIESA-N	216.067	3.284	30	30	BGEC	
C#Cc1cc2ccccc2n1C(=O)OC(C)(C)C	115181076	MLGSLRLREFBJPO-UHFFFAOYSA-N	241.290	3.406	30	30	BGEC	
C=CC[C@@](C#N)(C(=O)OCC)[C@H](C)CCC	87489377	UKTWPGDYTUPYNF-YPMHNXCESA-N	223.316	3.072	30	30	BGEC	
ON=C(c1ccccn1)[C@@H]1C[C@@H]1c1ccccc1	254839438	LLTGJZQOEJPCRO-CHWSQXEVSA-N	238.290	3.064	30	30	BGEC	
CCC1(CC)C[C@@]2(CO1)OC2(CC)CC	39101620	LRQLMHKYZWMZLR-ZDUSSCGKSA-N	212.333	3.293	30	30	BGEC	
N#CCN(Cc1ccccc1)c1ccccc1	5162345	GNBSIDZPFKKPIP-UHFFFAOYSA-N	222.291	3.217	30	30	BGEC	
C/C=C/C#CC#C/C=C/C=C/C(=O)CCC	223454315	CZNUMTXEDJMMNG-YZSLLXGGSA-N	212.292	3.051	30	30	BGEC	
CC1(C)OB(C2=C[C@H]3CC[C@@H](C2)C3)OC1(C)C	2265381450	DKWMVCYCEUWFSN-WDEREUQCSA-N	234.148	3.364	30	30	BGEC	
CN(C)/C=C/C(=O)c1cccc(Cl)c1Cl	143082	ASPVWVLUKZKZFH-VOTSOKGWSA-N	244.121	3.251	30	30	BGEC	
CCCCCCCCOCCC[N+](C)(C)C	111408595	SGOMBWDBOLBWEA-UHFFFAOYSA-N	230.416	3.460	30	30	BGEC	
Cc1cc(F)ccc1/C=N/C[Si](C)(C)C	201919950	UIFLNGJKZBVSOD-RIYZIHGNSA-N	223.367	3.430	30	30	BGEC	
O=CCC/C=C1\C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12	223496593	WFEISWUNAJPLRX-WFCMINHPSA-N	204.313	3.348	30	30	BGEC	
N#Cc1cc(Cl)c(C(F)(F)F)cc1F	306613933	LLMQTLFJLSDCHT-UHFFFAOYSA-N	223.556	3.370	30	30	BGEC	
O=C(C=CC(=O)c1ccccc1)c1ccccc1	15768489	WYCXGQSQHAXLPK-UHFFFAOYSA-N	236.270	3.308	30	30	BGEC	biogenic
N#Cc1cc(OC(F)(F)F)ccc1Cl	238534691	YHDLTXSDPRIECM-UHFFFAOYSA-N	221.565	3.110	30	30	BGEC	
N#Cc1cc(Br)c(F)cc1Cl	258260659	VICVRXFAILZLSY-UHFFFAOYSA-N	234.455	3.113	30	30	BGEC	
FC1=C(F)[C@]2(F)C(F)=C(F)[C@@]1(F)C2(F)F	2265291704	IKCXNQYGMQSOBI-OLQVQODUSA-N	236.061	3.367	30	30	BGEC	
ON=C(Cl)c1cc(F)cc(C(F)(F)F)c1	308783811	YZRGMRRGXMSXAV-UHFFFAOYSA-N	241.571	3.219	30	30	BGEC	
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@]23CO3)C1(C)C	256512937	XPGWKKLDFXNBPJ-BQVODAHPSA-N	220.356	3.484	30	30	BGEC	endogenous,in-man
Cc1oc2c(F)c(F)c(F)c(F)c2c1C#N	108347	LFYUZUIDUWSTJA-UHFFFAOYSA-N	229.132	3.169	30	30	BGEC	
CC(C)CCC[C@@H](C)CCOCC=O	5758715	BGUUSKIYBZUCDC-GFCCVEGCSA-N	200.322	3.054	30	30	BGEC	
CC1=CC[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@]2(C1)O[C@H]2C	256349036	AVJUDQZBROVIIP-KKKKKVIPSA-N	204.313	3.156	30	30	BGEC	
O=C(C=C1SCCS1)c1cccs1	79662	CCNLGNRHQSDXHW-UHFFFAOYSA-N	228.363	3.252	30	30	BGEC	
N#CCc1nc(-c2ccccc2F)cs1	19435452	JRHONXLZYUYQPL-UHFFFAOYSA-N	218.256	3.015	30	30	BGEC	
OC1=C/C(=N\Nc2ccccc2)CCC1	100401837	OXNUQBRELMNADT-KAMYIIQDSA-N	202.257	3.080	30	30	BGEC	
Fc1cccc(/N=C/c2ccc3c(c2)OCO3)c1	68161	JSGAUETYNCQJMT-LZYBPNLTSA-N	243.237	3.305	30	30	BGEC	
O=C1/C(=C/c2ccncc2)CCc2ccccc21	4695496	BMJBYWJCQGXHFI-SDNWHVSQSA-N	235.286	3.294	30	30	BGEC	
C=C[C@H](C)Oc1nc2ccccc2s1	45237302	CMRRHKHDDDNPJX-QMMMGPOBSA-N	205.282	3.250	30	30	BGEC	
Cc1ccc(SC(C)(C)C=NO)cc1	254913823	YAPQSUOWUKDQRS-UHFFFAOYSA-N	209.314	3.326	30	30	BGEC	
CSc1nc(C)nc(-c2ccccc2)c1C#N	94654	LQKXUVVCCVFVLX-UHFFFAOYSA-N	241.319	3.046	30	30	BGEC	
CC1=CC2=C(C(=O)C1=O)[C@@H](C)CC[C@H]2C(C)C	1704126	DXGOWNAYXJKDFJ-ONGXEEELSA-N	232.323	3.083	30	30	BGEC	biogenic
CCCCCCCOc1ccc(S)nn1	95722802	YSUNGXLEMCBENO-UHFFFAOYSA-N	226.345	3.115	30	30	BGEC	
CC(=NO)c1cnc(-c2ccccc2)s1	254485645	JEKABEGQMLCRNB-UHFFFAOYSA-N	218.281	3.008	30	30	BGEC