smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O	5766763	UEEJDIUOCUCVHN-JQWIXIFHSA-N	210.317	2.709	30	30	BFEC	in-vitro,metabolite
C#Cc1cc(Cl)nc(C(F)(F)F)c1	238565934	AEGREYDJCFCDJY-UHFFFAOYSA-N	205.566	2.735	30	30	BFEC	
Cn1c(Cl)c(C=NO)c2ccccc21	254848698	KRVXQXABXBQGGT-UHFFFAOYSA-N	208.648	2.640	30	30	BFEC	
N#CC(=S)CC(=O)c1ccc(Cl)cc1	92311	FPIJRHXXAUNOQK-UHFFFAOYSA-N	223.684	2.806	30	30	BFEC	
C=C(C)C(=O)OCCCOc1ccccc1	5158190	JNRPOURQJNXRPA-UHFFFAOYSA-N	220.268	2.575	30	30	BFEC	
O=C(CC=NO)Nc1ccc(Cl)cc1Cl	382401958	LNEJWOHRGOGZFI-UHFFFAOYSA-N	247.081	2.782	30	30	BFEC	
CC1(C)OB([C@@H]2CC(=O)C23CCC3)OC1(C)C	2265384515	OHEYIACEJMOCJN-SECBINFHSA-N	236.120	2.592	30	30	BFEC	
CN(C)C=CC(=O)c1sccc1Cl	2265233835	JDJRLADAALOSDU-UHFFFAOYSA-N	215.705	2.660	30	30	BFEC	
O=C(O)[C@H]1CCC/C1=N\c1ccccc1	90686686	GOCAZJQHRLNEBZ-GYXQTMOZSA-N	203.241	2.644	30	30	BFEC	
C#CCC[C@@H]1CCCN1C(=O)OC(C)(C)C	218852702	RFTRBNXOKCYCAI-LLVKDONJSA-N	223.316	2.799	30	30	BFEC	
C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@H](C)[C@@]2(C)C1	6481730	BXXSHQYDJWZXPB-PWRGDLIESA-N	236.355	2.667	30	30	BFEC	
N#Cc1ccnc(Nc2cccc(F)c2)c1	19441674	XDUVGEVCPOBLSD-UHFFFAOYSA-N	213.215	2.836	30	30	BFEC	
Cc1ccc2c(n1)CC(C)(C)C/C2=N/O	100400805	QHQDIDIONQYSLD-KAMYIIQDSA-N	204.273	2.541	30	30	BFEC	
CCCCCCCCCCCC(=O)NCO	1634036	JLVVHLOSZJGCKM-UHFFFAOYSA-N	229.364	2.973	30	30	BFEC	
CCCCCCC[C@H](O)CCC(=O)O	2036799	XEXIVNNTJNBUGV-JTQLQIEISA-N	202.294	2.573	30	30	BFEC	in-vitro
C=C1[C@H]2C[C@H]([C@H]3CC=C(C)[C@@H]23)[C@H]1OC(C)=O	198017943	WVQDRUDZFCGZPH-KSTCHIGDSA-N	218.296	2.706	30	30	BFEC	
N#C[C@H](N)c1ccc(SC(F)(F)F)cc1	22176306	GCRYPQGJURZRBT-QMMMGPOBSA-N	232.230	2.822	30	30	BFEC	
O=C([C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)F	136099323	GJKSHIWRLBSEIL-PVQJCKRUSA-N	248.044	2.654	30	30	BFEC	
COc1c(C#N)ccc(Br)c1C	113484447	BUZZKMHVESXUHC-UHFFFAOYSA-N	226.073	2.638	30	30	BFEC	
O=[N+]([O-])c1ccc(-c2ccc(C=NO)o2)cc1	255977039	HPAWHLYTSAIGMS-UHFFFAOYSA-N	232.195	2.663	30	30	BFEC	
C=C[C@H]1C[C@H]2C[C@H]1C[C@@H]2C(=O)C(F)(F)F	396139578	JQVCERHYMCFUCB-JBDRJPRFSA-N	218.218	2.966	30	30	BFEC	
N#C[C@H]1CN(Cc2ccccc2)CC12CCC2	299805436	OGGUKHNMUMQBLY-AWEZNQCLSA-N	226.323	2.812	30	30	BFEC	
COc1ccc2[nH]cc(C(C)(C)C#N)c2c1	95936817	ZHDVNWHEEPLIBL-UHFFFAOYSA-N	214.268	2.978	30	30	BFEC	
CC(=NO)c1ccc(OCC(F)(F)F)cc1	308899624	CZIHLFVRBJNLMU-UHFFFAOYSA-N	233.189	2.826	30	30	BFEC	
CC1(C)O[C@H]1CCC1=CCC[C@@H](C=O)C1	5762679	SEDWZYHPNYWAAG-NEPJUHHUSA-N	208.301	2.869	30	30	BFEC	
CCCCCCCCN1C(=O)CCCC1=O	106121541	ZPIWUMJUXJDFTL-UHFFFAOYSA-N	225.332	2.886	30	30	BFEC	
C=C[C@](C)(CC[C@H]1O[C@]1(C)CC)OC(C)=O	5924091	ZQIIAKHOIHRGSM-JHJVBQTASA-N	226.316	2.842	30	30	BFEC	
CCOC(=O)CC(C)=Nc1ccccc1F	257353088	PHPVDMZLLKOYRG-UHFFFAOYSA-N	223.247	2.871	30	30	BFEC	
C#CCC1(OC(N)=O)CCCCCCC1	138330152	BYKOUTLNFZTIPN-UHFFFAOYSA-N	209.289	2.588	30	30	BFEC	
N#Cc1cc(Br)cc2ncsc12	260723615	DGPCUTUFTMPLAS-UHFFFAOYSA-N	239.097	2.930	30	30	BFEC	
CCC[C@@]1(C#CC(O)(CC)CC)O[C@@H]1CC	223748752	KJSZOQPSKFEFIG-OCCSQVGLSA-N	224.344	2.889	30	30	BFEC	
CON=C(C)[C@H]1C[C@H]1c1ccc(OC)cc1	385514456	AHVMJMWHTPGUEA-OLZOCXBDSA-N	219.284	2.821	30	30	BFEC	
CN(C)CCCNc1cccc(Cl)c1C#N	3170013	MKRCCBFCOCHWAC-UHFFFAOYSA-N	237.734	2.575	30	30	BFEC	
CSc1c(C#N)c(-c2ccccc2)nn1C	166081	PMENGFWBTWTIHU-UHFFFAOYSA-N	229.308	2.681	30	30	BFEC	
C=CCOc1ccc(CC(=O)OC)cc1Cl	32221633	ZBTFQAXTOBDXRA-UHFFFAOYSA-N	240.686	2.620	30	30	BFEC	in-vitro
C=C(C)C[C@@H](C)OC(=O)c1ccccc1O	38634871	VBOJHXQVOIZGQO-SNVBAGLBSA-N	220.268	2.904	30	30	BFEC	
C[Si](C)(C)C#CC1(Br)CC1	725273835	MGBBZXIRFJKWFY-UHFFFAOYSA-N	217.182	2.795	30	30	BFEC	
COc1cccc(/N=C/c2ccccn2)c1	32238239	OTTDTAVXKWYJMQ-XNTDXEJSSA-N	212.252	2.841	30	30	BFEC	
CC(=O)OC1=CC(=O)C[C@@H](c2ccc(C)cc2)C1	107893	LSLDLMBNQPWZFY-CYBMUJFWSA-N	244.290	2.889	30	30	BFEC	
CCOC(=O)C#Cc1cccc(C(F)(F)F)c1	106490396	PFSQMVYWLYJUMQ-UHFFFAOYSA-N	242.196	2.620	30	30	BFEC	
O=C1C(=CC=Cc2ccccc2)N2CCC1CC2	2265279437	BYGXMZALOKSELM-UHFFFAOYSA-N	239.318	2.878	30	30	BFEC	
C[C@@H]1Cc2sc(N)c(C#N)c2[C@H](C)C1	82857236	CLDWILBRYDRQFF-NKWVEPMBSA-N	206.314	2.888	30	30	BFEC	
COc1ccc([C@@H]2C[C@@H]2C(C)=NO)cc1	382193030	ZGVGXXXPBAOTHH-NEPJUHHUSA-N	205.257	2.649	30	30	BFEC	
C/C(=N\O)C(C)(C)Nc1ccccc1F	15923234	KDQOLMPWFMIUNY-RIYZIHGNSA-N	210.252	2.866	30	30	BFEC	
N#CC1(c2ccc(Cl)c(C(=O)O)c2)CC1	238717113	OOPARMRZQZFJKX-UHFFFAOYSA-N	221.643	2.593	30	30	BFEC	
CN(C)C=NC(=S)c1ccc(Cl)cc1	382240147	AIFFWJRYAQSDQQ-UHFFFAOYSA-N	226.732	2.605	30	30	BFEC	
N#CC1(c2cccc(OC(F)F)c2)CC1	238535472	CRKMFXIEPRZBIB-UHFFFAOYSA-N	209.195	2.843	30	30	BFEC	
CCCCCCCCCC(C(=O)O)C(=O)O	2170162	FWQNYUYRXNWOOM-UHFFFAOYSA-N	230.304	2.913	30	30	BFEC	
CC(=O)N(O)c1cccc2c1-c1ccccc1C2	5159973	ACQDWOKSGJMQEI-UHFFFAOYSA-N	239.274	3.000	30	30	BFEC	in-vitro
C=C1CC(C(=O)OCc2ccccc2)C1	91368709	QZBNTQCNDOLTNQ-UHFFFAOYSA-N	202.253	2.696	30	30	BFEC	
C=C[C@H](O)c1cccc(C(F)(F)F)c1	83813565	VPNIIUJZYAYFND-VIFPVBQESA-N	202.175	2.925	30	30	BFEC	
Cc1c(O)ccc2c1CC(=O)C=C2C(F)(F)F	103613006	OVHMENTYHIPTFN-UHFFFAOYSA-N	242.196	2.772	30	30	BFEC	
CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1	72233076	GHEOWAAYEIKAQE-VHSXEESVSA-N	243.347	2.715	30	30	BFEC	
COc1ccc(/C=N/O)cc1OC1CCCC1	170856	YQQKXLPORQRQOR-NTEUORMPSA-N	235.283	2.825	30	30	BFEC	
Cc1ccsc1[C@H](C)CNCCS	205052227	KZJDTHHTMUHWGC-SECBINFHSA-N	215.387	2.679	30	30	BFEC	
CSC(=S)NN=C(C)c1ccccc1	254615264	DAMFAIOELYWARL-UHFFFAOYSA-N	224.354	2.648	30	30	BFEC	
N#Cc1ccccc1-c1nc2cccnc2o1	13208926	XBXRFKHLHRVQBL-UHFFFAOYSA-N	221.219	2.761	30	30	BFEC	
C=CC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	104864	PVDCHXSUAJBKEM-SECBINFHSA-N	249.697	2.796	30	30	BFEC	
C1=CC(=Nn2cccc2)C=CC1=Nn1cccc1	4214910	VQKVZNAYFUDTTE-UHFFFAOYSA-N	236.278	2.524	30	30	BFEC	in-man
C=C1CCCN(C(=O)OC(C)(C)C)CC1	42750074	FNRDFZBLWSYXJS-UHFFFAOYSA-N	211.305	2.964	30	30	BFEC	
N#C[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1	49821560	VQOFJNONRKFLML-ZCFIWIBFSA-N	230.050	2.685	30	30	BFEC	
C[C@@H]1O[C@H](C)Cc2nc(Cl)c(C#N)cc21	133627117	HVIKXUNMVPSDOU-RQJHMYQMSA-N	222.675	2.629	30	30	BFEC	
C[C@H]1CC[C@@H](S)CN1C(=O)OC(C)(C)C	757162469	IGFLESYXCOJZPP-DTWKUNHWSA-N	231.361	2.704	30	30	BFEC	
O/N=C(\c1ccc(F)cc1)C(F)(F)F	147852060	OMDSUMRWMHEBEE-NTUHNPAUSA-N	207.126	2.566	30	30	BFEC	
CCc1ccc(C(=O)c2ccc(C#N)cc2)[nH]1	39102492	HYMIRLPQMORHNE-UHFFFAOYSA-N	224.263	2.680	30	30	BFEC	
C=CCc1c(O)cccc1Br	34539389	XVGRBNBMTSKPGK-UHFFFAOYSA-N	213.074	2.883	30	30	BFEC	
C=CCCC(=O)[C@H]1Cc2ccccc2O1	147383804	ZQTCIKRPDUALDS-CYBMUJFWSA-N	202.253	2.525	30	30	BFEC	
C[C@H]1C[C@H](/N=C2/NCCS2)CC(C)(C)C1	13658962	CCPFNSMVVHWHSC-UWVGGRQHSA-N	226.389	2.894	30	30	BFEC	
C[C@@H](C#N)NCc1cccc(C(F)(F)F)c1	43514171	CNEJOEUXIVSYFT-QMMMGPOBSA-N	228.217	2.707	30	30	BFEC	
CC(C)(C)OC(=O)/C([N+]#N)=C(/O)OC(C)(C)C	136153735	RXYMTVAHQNMICF-UHFFFAOYSA-O	243.283	2.723	30	30	BFEC	
N#Cc1ncoc1-c1cccc(Cl)c1	107990	ACYXNRJSAXGCQE-UHFFFAOYSA-N	204.616	2.867	30	30	BFEC	
N#C[C@H]1Cc2cccc(Br)c21	60121238	XJLOZQFHCDKJSP-SSDOTTSWSA-N	208.058	2.612	30	30	BFEC	
C[C@@H](OC(=O)C[C@@]1(C)CO1)c1cccs1	2265352296	ZUAOTSPYWTXNAG-KCJUWKMLSA-N	226.297	2.531	30	30	BFEC	
CC1=C(CC[C@H](C)O)C(C)(C)CCC1=O	14487741	KNHUHSLRIKTCIY-VIFPVBQESA-N	210.317	2.853	30	30	BFEC	biogenic,in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC[C@@H]2C#N	725376821	FCDGZQGBOMGVBN-GMTAPVOTSA-N	236.315	2.546	30	30	BFEC	
CCCCCCCCC(=O)OC[C@@H]1CO1	115997522	DJTYNOVDSWHTJM-NSHDSACASA-N	214.305	2.679	30	30	BFEC	
N#Cc1cc(C2(C(=O)O)CCCC2)ccc1F	216870559	HFLGNKGZDADWBK-UHFFFAOYSA-N	233.242	2.594	30	30	BFEC	
CC(C)N(CCC#N)C(=O)Nc1ccc(F)cc1	4325262	DQVVNGDLFOTNQA-UHFFFAOYSA-N	249.289	2.982	30	30	BFEC	
ON=Cc1c(-c2ccccc2)nc2sccn12	254369478	ZDHZMNLEASUBCM-UHFFFAOYSA-N	243.291	2.871	30	30	BFEC	
CSc1cc(-c2ccco2)nc(O)c1C#N	13469429	UDZOHIGKGRQLHH-UHFFFAOYSA-N	232.264	2.641	30	30	BFEC	
COc1ccc([C@H]2C[C@H]2C(C)=NO)cc1	382193034	ZGVGXXXPBAOTHH-NWDGAFQWSA-N	205.257	2.649	30	30	BFEC	
CC1(C)O[C@H]1CCC1=CCC[C@H](C=O)C1	5762678	SEDWZYHPNYWAAG-RYUDHWBXSA-N	208.301	2.869	30	30	BFEC	
O=C(C1=CCC[C@@H]1O)c1ccc(Cl)cc1	21995652	BQUHHDLLKDFQIS-NSHDSACASA-N	222.671	2.604	30	30	BFEC	
CCCCCCCCCCCC(=O)NC(=N)N	1603341	UAKWHKVDJCKNEU-UHFFFAOYSA-N	241.379	2.917	30	30	BFEC	
CSc1sc(C#N)c2c1/C(=N\O)CCC2	100218275	WIQZCEPROSNXQA-GHXNOFRVSA-N	238.337	2.856	30	30	BFEC	
CCCCCC(=O)O/N=C(\C)c1cc[nH]c1	4300502	HTPXPMBGHZEXKU-GXDHUFHOSA-N	222.288	2.862	30	30	BFEC	
C=C(Br)C[C@@H](C#N)c1cccnc1	15042662	YXBBAPOCHWTZHH-JTQLQIEISA-N	237.100	2.987	30	30	BFEC	
C#C[C@@H]1C[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2	2265381505	SYHOKOWOFWHLBB-IJLUTSLNSA-N	235.327	2.655	30	30	BFEC	
N#C[C@@H](C(=O)Cc1ccccc1)c1cccnc1	2265384575	VIJCZNTUNRKYSC-CQSZACIVSA-N	236.274	2.501	30	30	BFEC	
CC1(C)C(=O)C[C@@H]1CB1OC(C)(C)C(C)(C)O1	2265384913	GZTBXIXCFHYHRM-SECBINFHSA-N	238.136	2.694	30	30	BFEC	
N#C[C@@H](c1ccsc1)c1ccccn1	15042110	YFVRMVBPYQHUHS-JTQLQIEISA-N	200.266	2.799	30	30	BFEC	
C#CCN(C(C)=N)c1ccc(CC)cc1	39100582	TXDKVZIZKJCUII-UHFFFAOYSA-N	200.285	2.686	30	30	BFEC	
CC(=O)Nc1ccc2c(c1)CCC[C@H]2C#N	59429561	ZDZWHUBLDZGZGV-NSHDSACASA-N	214.268	2.588	30	30	BFEC	
CCOC(=O)[C@@H]1O[C@@H]1c1ccc(C(C)C)cc1	38171675	ITNKSNPSUNGFLE-CHWSQXEVSA-N	234.295	2.813	30	30	BFEC	
COC=Nc1ccc2sc(C)nc2c1	319888105	CUSAGVXVMMUVRW-UHFFFAOYSA-N	206.270	2.911	30	30	BFEC	
CC(C)(C)OC(=O)N[C@@H](C#N)Cc1ccccc1	6882764	PMCZSKSPRUQIOF-GFCCVEGCSA-N	246.310	2.646	30	30	BFEC	
COc1ccc(-c2c[nH]cc2C#N)cc1OC	34110685	JWRQPIFEFRGLSE-UHFFFAOYSA-N	228.251	2.571	30	30	BFEC	
C#Cc1ccc(O[C@@H]2CCCCO2)cc1	96346678	YYHAIPWLSCABJG-CYBMUJFWSA-N	202.253	2.573	30	30	BFEC	
CC(C)(C)OC(=O)C1(C#N)CCCCC1	220375751	PSDUFPVOWFMLBF-UHFFFAOYSA-N	209.289	2.802	30	30	BFEC	
N#CCc1cc(Cl)c2c(c1)CCCO2	95938928	OGCYQIBWMPUKDV-UHFFFAOYSA-N	207.660	2.731	30	30	BFEC	in-vitro
SCCNCCCCOC1CCCCC1	96328037	WCODNXQDZZEKLE-UHFFFAOYSA-N	231.405	2.635	30	30	BFEC	
CC1=CC(=Nc2ccc(N(C)C)cc2)C=CC1=O	254618901	TVFVEJDBKZLTOQ-UHFFFAOYSA-N	240.306	2.910	30	30	BFEC	
Cc1ccc(/C(=N/N)c2ccccc2)s1	5747362	KVYIFTNDBIFXCQ-WYMLVPIESA-N	216.309	2.768	30	30	BFEC	
CC1(C)OB(CCC2CCOCC2)OC1(C)C	888084756	ORPGANGEMYIFJN-UHFFFAOYSA-N	240.152	2.895	30	30	BFEC	
O/N=C/c1c(F)cccc1C(F)(F)F	140152802	HYWUKARWGVUZQW-YIXHJXPBSA-N	207.126	2.653	30	30	BFEC	
CN(C)C=NC(=S)Nc1ccccc1Cl	254303976	QVWZKHJVVPBCMP-UHFFFAOYSA-N	241.747	2.627	30	30	BFEC	
CC(C)Sc1nc2sccn2c1C=NO	254600144	DEBNXFPNDKJMAI-UHFFFAOYSA-N	241.341	2.704	30	30	BFEC	
Cc1snc(-c2ccccc2)c1C#N	32234633	YTFPCDXTBRASGJ-UHFFFAOYSA-N	200.266	2.990	30	30	BFEC	
CC#Cc1cncc(Br)c1C	205462487	AMWCCWIEEUVBDN-UHFFFAOYSA-N	210.074	2.524	30	30	BFEC	
COC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	49831612	XURZHUOKWKYITK-ZETCQYMHSA-N	244.077	2.774	30	30	BFEC	
O/N=C/C1=C(Cl)c2cc(F)ccc2OC1	107757	UNEXUKHJXPLESF-YIXHJXPBSA-N	227.622	2.628	30	30	BFEC	
CC(C)(C)[C@@](C)(O)C#Cc1ccccc1	1508168	FNOTWYZKEJTYEO-AWEZNQCLSA-N	202.297	2.835	30	30	BFEC	
C=C(CC)OC(=O)COCCC(C)C	38633446	WUWSVFZAGYUXMC-UHFFFAOYSA-N	200.278	2.516	30	30	BFEC	
C[C@@H]1CCc2cc(C#N)c(Cl)nc2C1	49813636	KERAUNQSFCASHP-SSDOTTSWSA-N	206.676	2.731	30	30	BFEC	
O=CCCc1c(F)cccc1C(F)(F)F	90669608	SZUIIWWCWXDJAP-UHFFFAOYSA-N	220.165	2.976	30	30	BFEC	
CC(C)(C)OC(=O)NCCCCCS	1857787576	FOBNCNHKNUVUAQ-UHFFFAOYSA-N	219.350	2.611	30	30	BFEC	
O/N=C/c1ccnc(SCc2ccccc2)n1	13122819	SKCYJOXCCAQCBI-RIYZIHGNSA-N	245.307	2.577	30	30	BFEC	
Cc1c(Br)cc(C#N)cc1[N+](=O)[O-]	43220577	BCEZUDAZGZYEIW-UHFFFAOYSA-N	241.044	2.537	30	30	BFEC	in-vitro
COc1ccc(C2=C(O)C(=O)CCC2)cc1	22003504	YZZPXYHBAFESSG-UHFFFAOYSA-N	218.252	2.717	30	30	BFEC	
O=CCCc1cc(C(F)(F)F)ccc1F	95938092	PQFSSZYGBZWGKV-UHFFFAOYSA-N	220.165	2.976	30	30	BFEC	
CCC(C)=NOC[Si](C)(C)c1ccccc1	256477440	UPNZMBLEZPKPNI-UHFFFAOYSA-N	235.403	2.944	30	30	BFEC	
C=CCOc1ccc(OCC)c(C#N)c1	39099194	MVEZNKOCPOPUPZ-UHFFFAOYSA-N	203.241	2.522	30	30	BFEC	
CCCCCCCC(=O)OCC[C@@H](C)O	3629787	WLHXECFTKMDOJD-LLVKDONJSA-N	216.321	2.661	30	30	BFEC	
CC1=C2C(=O)c3c(C)coc3C[C@]2(C)[C@@H](O)CC1	13412523	PFIXJSCFTAVWBW-XHDPSFHLSA-N	246.306	2.804	30	30	BFEC	endogenous,in-man
C1=NN=C(c2ccco2)C1=NNc1ccccc1	254347458	DDZROFVNUQBLPB-UHFFFAOYSA-N	238.250	2.536	30	30	BFEC	
O=C1C(=Cc2ccc(Cl)cc2)N2CCC1CC2	2265271932	KHICWBBWZMQJKM-UHFFFAOYSA-N	247.725	2.976	30	30	BFEC	
CC(=O)Nc1ccc2c(c1)CCC[C@@H]2C#N	59429560	ZDZWHUBLDZGZGV-LLVKDONJSA-N	214.268	2.588	30	30	BFEC	
CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O	5766762	UEEJDIUOCUCVHN-ZYHUDNBSSA-N	210.317	2.709	30	30	BFEC	in-vitro,metabolite
Cc1c(Br)ccc2c(C#N)n[nH]c12	575440653	DHQPFMCJWGEDSS-UHFFFAOYSA-N	236.072	2.506	30	30	BFEC	
N#Cc1ccc2nc(Cl)c(Cl)nc2c1	39268607	OTEQFJHSOHZDRR-UHFFFAOYSA-N	224.050	2.808	30	30	BFEC	
C/C(=N\O)c1ccc(Br)cc1F	238853834	LGKZFSKXZSIBJG-UHFFFAOYSA-N	232.052	2.786	30	30	BFEC	
CCc1ccc2oc(=O)c(C#N)c(C)c2c1	2574000	KEOVWHIQWTZFNU-UHFFFAOYSA-N	213.236	2.536	30	30	BFEC	
N#CC1(Cc2ncccc2Br)CC1	306315484	PRZMJQDNPOYKIQ-UHFFFAOYSA-N	237.100	2.690	30	30	BFEC	
COC(=O)c1cc2ccc(C#N)cc2s1	35569488	BXZLWSCTNQNCPB-UHFFFAOYSA-N	217.249	2.560	30	30	BFEC	
O=C(O/N=C/c1ccc(F)c(Cl)c1)C1CC1	106532	QDWSDXCXCLRYJN-MKMNVTDBSA-N	241.649	2.766	30	30	BFEC	
CC1(C)O[C@@H]1CCC1=CCC[C@H](C=O)C1	5765554	SEDWZYHPNYWAAG-NWDGAFQWSA-N	208.301	2.869	30	30	BFEC	
CCOC(=O)[C@H]1O[C@@H]1c1ccc(C(C)C)cc1	38171674	ITNKSNPSUNGFLE-OLZOCXBDSA-N	234.295	2.813	30	30	BFEC	
CCCCCCCC[C@@H](O)[C@]1(C)CO1	100268745	YKUAHNZJCRMUIX-NEPJUHHUSA-N	200.322	2.887	30	30	BFEC	
C[C@H](C#N)NCc1cccc(C(F)(F)F)c1	43514172	CNEJOEUXIVSYFT-MRVPVSSYSA-N	228.217	2.707	30	30	BFEC	
CCCCCCCCCC(=O)NC[C@@H](C)O	100114064	YQSBEIIQKPQGCO-GFCCVEGCSA-N	229.364	2.624	30	30	BFEC	
N#CC1(c2cccc(N)c2)CCCCC1	39111308	MNUQZTMZESOCIM-UHFFFAOYSA-N	200.285	2.994	30	30	BFEC	
OCCc1ccc(C#Cc2ccccc2)cc1	214594856	SXCIGOGICYQAIF-UHFFFAOYSA-N	222.287	2.621	30	30	BFEC	
C=CCB1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1	196170054	ZWEMLWHNKCNXMY-HNCHTBHHSA-N	220.121	2.901	30	30	BFEC	
Cc1cc(Br)c(Cl)nc1C#N	261121724	IQLGXAKGPQSDKO-UHFFFAOYSA-N	231.480	2.678	30	30	BFEC	
CCCCCCC[C@@H](O)CCC(=O)O	2036800	XEXIVNNTJNBUGV-SNVBAGLBSA-N	202.294	2.573	30	30	BFEC	in-vitro
COc1nc(C)c(-c2csc(C)n2)cc1C#N	132400	IZDYPXXJXKVBDC-UHFFFAOYSA-N	245.307	2.702	30	30	BFEC	
C#CCOc1ccccc1OC(F)(F)F	39325856	JBMFOIJUUCYUGF-UHFFFAOYSA-N	216.158	2.597	30	30	BFEC	
C=C(C)[C@H]1Cc2c(C)ccc(O)c2[C@@H](O)C1	45805425	VZOKKCWBOMXRSY-GWCFXTLKSA-N	218.296	2.873	30	30	BFEC	
CN(C)/C=N/c1nc2ccc(F)cc2s1	63591348	ITZRNAFQNFQYPY-WUXMJOGZSA-N	223.276	2.657	30	30	BFEC	
C=C[C@@H](O)c1cccc(C(F)(F)F)c1	83813567	VPNIIUJZYAYFND-SECBINFHSA-N	202.175	2.925	30	30	BFEC	
C[C@@H](S)[C@@H]1CCN(C(=O)OC(C)(C)C)C1	757162346	GCTVQJRCBCSFPN-RKDXNWHRSA-N	231.361	2.562	30	30	BFEC	
CCc1ccc([C@H]2CC(=O)C=CO2)cc1	39100770	FIPRDXYZRDTVNU-CYBMUJFWSA-N	202.253	2.793	30	30	BFEC	
CCOP(=O)(C#CC(F)(F)F)OCC	136906861	KSPDHXSREUTSBM-UHFFFAOYSA-N	230.122	2.776	30	30	BFEC	
CC1=C(CC[C@@H](C)O)C(C)(C)CCC1=O	14487739	KNHUHSLRIKTCIY-SECBINFHSA-N	210.317	2.853	30	30	BFEC	biogenic
N#C[C@H](c1ccsc1)c1ccccn1	15042113	YFVRMVBPYQHUHS-SNVBAGLBSA-N	200.266	2.799	30	30	BFEC	
C=C(C)CNc1ccc([C@@H](C)C(=O)OC)cc1	33506498	ZYZOATXKGVZVGM-LLVKDONJSA-N	233.311	2.951	30	30	BFEC	
CN(C)/C=N/C(=S)Nc1cccc(Cl)c1	100252167	PCVUIKINAVCWKG-KPKJPENVSA-N	241.747	2.627	30	30	BFEC	
N#CCC1(C#N)C2CC3CC(C2)CC1C3	103633	FSEQXQLEGFWHES-UHFFFAOYSA-N	200.285	2.866	30	30	BFEC	
O=CCCc1c(F)c(F)c(F)c(F)c1F	106490966	MWGBJPJOEPVDDN-UHFFFAOYSA-N	224.128	2.514	30	30	BFEC	
C=CC[C@]1([C@H](C)OCCC)CO[C@@H](C)OC1	380468272	CYLVRKPTQZQIGD-RWMBFGLXSA-N	228.332	2.757	30	30	BFEC	
CON=C(c1ccc(C2CC2)nc1)C1CC1	390242503	OSJJJLHGCHBSFQ-UHFFFAOYSA-N	216.284	2.720	30	30	BFEC	
C#CC12CCC(CC1)N(C(=O)OC(C)(C)C)C2	2265384608	ZOBNJLOVNHOXPY-UHFFFAOYSA-N	235.327	2.799	30	30	BFEC	
CCOc1cc(Br)cc(C#N)c1	118525197	AFOIEEALSWDRKP-UHFFFAOYSA-N	226.073	2.719	30	30	BFEC	
C=C[C@@H](O)CCCOCc1ccccc1	137317440	HMPNYJBASMRXRZ-CYBMUJFWSA-N	206.285	2.530	30	30	BFEC	
CCCCCCC[C@@H](O)C1=C[C@@H](C)OC1=O	14261717	YUMHJXLSSASJGN-ZYHUDNBSSA-N	226.316	2.580	30	30	BFEC	biogenic
O=C[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1	90557927	JNWWVPWEZUZEMV-MRVPVSSYSA-N	217.243	2.611	30	30	BFEC	
CON=C1c2ccccc2-c2[nH]nc(C3CC3)c21	256347787	ASECNOWJPYNVKZ-UHFFFAOYSA-N	239.278	2.666	30	30	BFEC	
COc1cccc(Nc2cc(C#N)ccn2)c1	19472256	XLYUSDSCJZPURB-UHFFFAOYSA-N	225.251	2.705	30	30	BFEC	
CC(C)N(CCC#N)C(=O)OC(C)(C)C	42530436	YKEWOOAZAFRMEX-UHFFFAOYSA-N	212.293	2.546	30	30	BFEC	
O/N=C/Nc1nc2c(s1)CCc1ccccc1-2	4336127	SFHXVDRBOBSGAF-UHFFFAOYSA-N	245.307	2.738	30	30	BFEC	
O=C1/C(=C/c2ccncc2)COc2ccccc21	84795	PDPGWJYXRSHTMG-FMIVXFBMSA-N	237.258	2.740	30	30	BFEC	
CC(C)(C)OC(=O)CCc1ccc(C#N)cc1	59563758	BEFRPENLYMDRND-UHFFFAOYSA-N	231.295	2.833	30	30	BFEC	
N#C[C@@H](C=O)c1ccc(Cl)cc1Cl	5248722	JJCRMZQGSNLGHK-LURJTMIESA-N	214.051	2.799	30	30	BFEC	
C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1	34345479	DOXGAJNACWJRHA-SNVBAGLBSA-N	216.280	2.886	30	30	BFEC	
C=C(C)C(=O)OCC[N+](C)(C)CCCCCC	96341611	POLCFJJARLQXLZ-UHFFFAOYSA-N	242.383	2.762	30	30	BFEC	
Cc1cc(C)c2c(c1C#N)CC(C)(C)C2=O	140680	WIJNKBGIXQOOBC-UHFFFAOYSA-N	213.280	2.940	30	30	BFEC	
CCC(Cl)=NNc1ccc([N+](=O)[O-])cc1	394271607	WDJNYBDLUWPEFR-UHFFFAOYSA-N	227.651	2.969	30	30	BFEC	
CC#CCOCc1nc2ccccc2s1	45235929	GEZDVLWORRROJJ-UHFFFAOYSA-N	217.293	2.836	30	30	BFEC	
C=C(C)C(=O)OCCC(F)(F)C(F)(F)F	5158184	DJMQEXDGIXFVSC-UHFFFAOYSA-N	232.148	2.693	30	30	BFEC	
N#Cc1ccc2c(c1)C[C@H](c1cccnc1)O2	22003061	JYCXYHOBYUAJHH-CQSZACIVSA-N	222.247	2.629	30	30	BFEC	
Cc1ccc(Oc2ncccc2C=NO)cc1	254502171	ZZWGPROUKMWALT-UHFFFAOYSA-N	228.251	2.990	30	30	BFEC	
Cc1ccc(/N=C2/SCCN2C)c(C)c1	43721047	UCJRLIJPTYGKGZ-OUKQBFOZSA-N	220.341	2.970	30	30	BFEC	
CN(C)/C=C1\SCc2ccccc2C1=O	12340082	YYXKARVPIMCRPA-XFFZJAGNSA-N	219.309	2.519	30	30	BFEC	
C=C(C)C(=O)OC(C)(C)C(F)(F)C(F)F	44709862	SXLLWDJFRZODKV-UHFFFAOYSA-N	228.185	2.785	30	30	BFEC	
O=C1/C(=C\c2cc(F)c[nH]2)Nc2ccccc21	45817544	KPCFSQZKBMRRQJ-WUXMJOGZSA-N	228.226	2.803	30	30	BFEC	
CN(C=CC(=O)C(F)(F)F)Cc1ccccc1	2265233834	ILPOYMCOHLEMGO-UHFFFAOYSA-N	243.228	2.764	30	30	BFEC	
N#CCCC[S@](=O)c1cccc(Cl)c1	82787811	SJSCRXMZTYAICC-CQSZACIVSA-N	227.716	2.751	30	30	BFEC	
ON=Cc1cc(F)cc(C(F)(F)F)c1	388970618	WVOOEBBAVIKAEV-UHFFFAOYSA-N	207.126	2.653	30	30	BFEC	
COc1ccc2c(c1)CCC[C@]2(C#N)CC#N	4377847	OFJAERZUAKCUFU-CQSZACIVSA-N	226.279	2.707	30	30	BFEC	
CC(=NO)[C@H](C)Oc1ccc(Cl)cc1	254834143	SIGNYVMVYQBEHE-QMMMGPOBSA-N	213.664	2.957	30	30	BFEC	
CCCCCCCC(=O)OCC[C@H](C)O	3629788	WLHXECFTKMDOJD-NSHDSACASA-N	216.321	2.661	30	30	BFEC	
CCOC(=O)/C(C)=N/Nc1ccccc1Cl	170859	HWZBVPRPFNROEW-MDWZMJQESA-N	240.690	2.691	30	30	BFEC	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CC#N)C1	144077201	VTQYAEKCJLVFBU-NXEZZACHSA-N	224.304	2.593	30	30	BFEC	
Oc1ccc2c(c1)CCc1ccccc1C#C2	2265362176	XLQDHTGGFWKWFB-UHFFFAOYSA-N	220.271	2.891	30	30	BFEC	
C#CCOc1cccc2oc(CCC)cc(=O)c12	2144702	VTKHHXQEPXMJAX-UHFFFAOYSA-N	242.274	2.758	30	30	BFEC	
CCCC/C=C/C=C/C#CC#C/C=C/CO	223461203	NEGOOEOCQZTKIT-SUBUJXTGSA-N	214.308	2.844	30	30	BFEC	
CON=CCc1ccc2ccccc2c1[N+](=O)[O-]	2265279419	XTMMXDRJZGIIMU-UHFFFAOYSA-N	244.250	2.923	30	30	BFEC	
O[C@H](C#Cc1ccccc1)Cc1ccccc1	21995501	UGNAFPHSPLPSAB-MRXNPFEDSA-N	222.287	2.642	30	30	BFEC	
C/C(=N\O)c1cc(Cl)cc(Cl)c1O	17863163	MLCQBWLVMIMZGC-NYYWCZLTSA-N	220.055	2.897	30	30	BFEC	
N#Cc1cccc(Oc2ccc(CO)cc2)c1	20435162	PLFZGHDVRRGTGM-UHFFFAOYSA-N	225.247	2.843	30	30	BFEC	
C=CC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	100384478	PVDCHXSUAJBKEM-VIFPVBQESA-N	249.697	2.796	30	30	BFEC	
CCCC[C@H](O)C#CCc1ccccc1	96328869	XKXMCRAFUPMULN-AWEZNQCLSA-N	202.297	2.784	30	30	BFEC	
N#Cc1ccc(Oc2ccc(C=NO)cn2)cc1	254614799	ZQLAGKWPMNNNJV-UHFFFAOYSA-N	239.234	2.554	30	30	BFEC	
CCCCCCCCCC(=O)NC[C@H](C)O	100114066	YQSBEIIQKPQGCO-LBPRGKRZSA-N	229.364	2.624	30	30	BFEC	
CCB1O[C@@H](c2ccccc2)[C@@](C)(C(C)=O)O1	195779988	AEWDKVDCNPVXMN-QWHCGFSZSA-N	232.088	2.630	30	30	BFEC	
O=C(O/N=C(\O)c1ccccc1)c1cccs1	138756	KNVRWMQVMDJPMS-UHFFFAOYSA-N	247.275	2.825	30	30	BFEC	
CC1(C)OB(/C=C/c2ccc(F)nc2)OC1(C)C	208378277	MTBZXFSENIMCOQ-BQYQJAHWSA-N	249.094	2.865	30	30	BFEC	
COc1ccc([C@@H]2C[C@H]2C(C)=NO)cc1	382193038	ZGVGXXXPBAOTHH-RYUDHWBXSA-N	205.257	2.649	30	30	BFEC	
COc1cccc(/N=C/c2cccnc2)c1	32249375	KSCQIEYXHMPPDV-XNTDXEJSSA-N	212.252	2.841	30	30	BFEC	
CCCCNC1=C(C)C(=O)c2ccccc2C1=O	38436611	NFFLYRHGZUIVAE-UHFFFAOYSA-N	243.306	2.729	30	30	BFEC	
C=C(C)C(=O)Oc1cccc2cccnc12	5194907	WOCXVYHJGQMHTR-UHFFFAOYSA-N	213.236	2.716	30	30	BFEC	
Cc1[nH]c(=S)c(C#N)c(C)c1CCC#N	15924390	BVAKKXVQFBBQNU-UHFFFAOYSA-N	217.297	2.689	30	30	BFEC	
CC(=O)c1ccc(C#N)cc1OCC1CC1	98095555	HBKZAGUPMHRMKA-UHFFFAOYSA-N	215.252	2.550	30	30	BFEC	in-vitro
CCC[C@]1(C#CC(O)(CC)CC)O[C@H]1CC	223748727	KJSZOQPSKFEFIG-GXTWGEPZSA-N	224.344	2.889	30	30	BFEC	
CCC1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	20458866	RPJJUPDGJSZQET-UHFFFAOYSA-N	245.322	2.630	30	30	BFEC	
C=C(Cc1c[nH]c2ccc(C)cc12)C(=O)OC	39111168	LPNFAPFXUDMBJN-UHFFFAOYSA-N	229.279	2.748	30	30	BFEC	
O=C([C@H](F)C(F)(F)C(F)(F)F)C(F)(F)F	136099283	GJKSHIWRLBSEIL-SFOWXEAESA-N	248.044	2.654	30	30	BFEC	
CCCCCC[C@H]1CCCC1=NNC(N)=S	254372116	OWGUSBISUVLUJF-JTQLQIEISA-N	241.404	2.946	30	30	BFEC	
N/C(=N\O)C1(c2ccc(Cl)cc2Cl)CC1	4390188	DEUWOPQKTRKTCR-UHFFFAOYSA-N	245.109	2.771	30	30	BFEC	
Cc1c2n(c3ccccc13)CC/C2=N\O	15924202	OYODBEQLDPAAER-JLHYYAGUSA-N	200.241	2.532	30	30	BFEC	
C=CCOC1=CCCN(Cc2ccccc2)C1	34505944	OKWWRLUKQDFMHN-UHFFFAOYSA-N	229.323	2.979	30	30	BFEC	
C=CC[C@@H](C(=O)OCC)c1ccccc1	39368670	UVIIDCMCSMXQGO-GFCCVEGCSA-N	204.269	2.909	30	30	BFEC	
COc1cccc(C(=O)/C=C(\O)C(F)(F)F)c1	100492719	YBNNPZXUQRORMU-POHAHGRESA-N	246.184	2.882	30	30	BFEC	
O=C(/C=C1/NCCS1)c1ccc(Cl)cc1	68878	AOYMCAPSEKJJEW-XFFZJAGNSA-N	239.727	2.701	30	30	BFEC	
C=C(Br)C[C@H](C#N)c1cccnc1	15042664	YXBBAPOCHWTZHH-SNVBAGLBSA-N	237.100	2.987	30	30	BFEC	
CC(C)(C)OC(=O)N1CCC[C@H](S)CC1	142911566	DPLVKMBMIUTPST-VIFPVBQESA-N	231.361	2.706	30	30	BFEC	
CCCO/N=C/c1cc(C)c(O)c(C)c1	393707641	WVNDUKBTLLCJNV-MDWZMJQESA-N	207.273	2.770	30	30	BFEC	
C=C1[C@H]2C[C@H]([C@H]3CC=C[C@@H]23)[C@H]1OC(=O)CC	604936282	LIIQFFBEKPRSDY-OJROKELRSA-N	218.296	2.706	30	30	BFEC	
CCOC(=O)C[C@@](C#N)(CC)CC(C)C	34485014	UBWWPLQZQRSBFZ-GFCCVEGCSA-N	211.305	2.906	30	30	BFEC	
C#Cc1ccc(OC)cc1C(F)(F)F	1536101172	NYFPQFXBAOKMQV-UHFFFAOYSA-N	200.159	2.695	30	30	BFEC	
C=CCN(CCC#N)c1cccc(NC(C)=O)c1	5138018	LNLGQJSEGISOOY-UHFFFAOYSA-N	243.310	2.551	30	30	BFEC	
CCOC(=O)c1ccc(OC(C)C)c(C#N)c1	1083800015	QBVGARNVXJUPCI-UHFFFAOYSA-N	233.267	2.522	30	30	BFEC	
Cn1cc(CN=[N+]=[N-])c(-c2ccc(C#N)cc2)n1	95348076	WVAUYUAYHYPPJZ-UHFFFAOYSA-N	238.254	2.769	30	30	BFEC	in-vitro
CCOc1ccc2nc(C#N)sc2c1	39953740	HYLRVONDRVTYHL-UHFFFAOYSA-N	204.254	2.567	30	30	BFEC	
CCc1ccc(-c2ncc(C#N)cn2)cc1	39121279	WQNCTUDQXIGTHE-UHFFFAOYSA-N	209.252	2.578	30	30	BFEC	
N#Cc1cc(F)c(Br)s1	307533080	NUIQMVBQSFIGEQ-UHFFFAOYSA-N	206.039	2.521	30	30	BFEC	
C=CCc1ccc([N+](=O)[O-])cc1C(=O)OCC	21990709	WXOYWFSQIMJAAD-UHFFFAOYSA-N	235.239	2.500	30	30	BFEC	
C/C(=N\O)C(C)(C)Nc1cccc(F)c1	15923232	VJFZZZIYXNWQBQ-RIYZIHGNSA-N	210.252	2.866	30	30	BFEC	
CC[C@](C#N)(C(=O)OC)C1=CCCCCC1	38636630	VYFVOYXLQYHQFL-CYBMUJFWSA-N	221.300	2.970	30	30	BFEC	
N#CCc1ccc(OCc2ccccc2)nc1	238854915	PMOYGWJYHNTOON-UHFFFAOYSA-N	224.263	2.727	30	30	BFEC	
Cc1nc(O[C@@H](C)C(F)(F)F)ccc1C#N	380531325	DMSGTMOZYRJARD-ZETCQYMHSA-N	230.189	2.591	30	30	BFEC	
Cn1nc(-c2ccccc2)c(C=NO)c1Cl	254735334	XESJWRWGYLJFJT-UHFFFAOYSA-N	235.674	2.549	30	30	BFEC	
CC[C@@H](C)c1ccccc1OC[C@@H]1CO1	19423421	WAPRZVXVTPSWEB-MNOVXSKESA-N	206.285	2.978	30	30	BFEC	
C=C[C@@H]1C[C@H]2C[C@H]1C[C@H]2C(=O)C(F)(F)F	396139582	JQVCERHYMCFUCB-RYPBNFRJSA-N	218.218	2.966	30	30	BFEC	
Cc1ccc(Oc2ccc(C=NO)cn2)cc1	254300338	SKUYZBMELOBMFU-UHFFFAOYSA-N	228.251	2.990	30	30	BFEC	
CS/C(=N\c1ccc(F)cc1)N(C)C	11536317	QAMPLYWPLQWULD-BENRWUELSA-N	212.293	2.738	30	30	BFEC	
CC(C)N(CCC#N)C(=O)Nc1ccccc1	1606337	VMVIPWMVUPSWRZ-UHFFFAOYSA-N	231.299	2.843	30	30	BFEC	
O=C1CCC=C(O)/C1=C(\O)c1ccccc1	100251746	RQLRKPULAUDGJN-OUKQBFOZSA-N	216.236	2.761	30	30	BFEC	
C=C(C)CNc1ccc([C@H](C)C(=O)OC)cc1	33506497	ZYZOATXKGVZVGM-NSHDSACASA-N	233.311	2.951	30	30	BFEC	
CCCC[C@@H](CC)C(=O)OCCS	5821733	GLZUYMAJJWRTGR-SECBINFHSA-N	204.335	2.676	30	30	BFEC	
C[C@@H](CC(=O)OCCS)CC(C)(C)C	6020378	HCIZFLGIBDLOLH-VIFPVBQESA-N	218.362	2.922	30	30	BFEC	
Cc1cc(/N=C2/CCCN2C)ccc1[N+](C)(C)C	136816640	CHBMBZLZXPURGH-NXVVXOECSA-N	246.378	2.947	30	30	BFEC	
CC1(C)CC(=O)C=C(Br)C1	5762085	LPZGJNIBSGPOED-UHFFFAOYSA-N	203.079	2.654	30	30	BFEC	
C[C@H](OC(=O)C[C@@]1(C)CO1)c1cccs1	2265352297	ZUAOTSPYWTXNAG-KWQFWETISA-N	226.297	2.531	30	30	BFEC	
CCCCCCCc1c(O)n[nH]c1COC	2148258	HQZOBOLCESAPAV-UHFFFAOYSA-N	226.320	2.775	30	30	BFEC	
CSc1nc2ccccc2cc1C=NO	254500860	JOAXXKUJFTYTGF-UHFFFAOYSA-N	218.281	2.765	30	30	BFEC	
CN(C)/C=C/C(=O)c1cc(-c2ccccc2)no1	123935	DRKZQCQCWXVECH-CMDGGOBGSA-N	242.278	2.600	30	30	BFEC	
C=C[C@@]1(C)CCc2cc(OC)ccc2O1	39105344	HAYJQDGQYAUTAI-ZDUSSCGKSA-N	204.269	2.965	30	30	BFEC	
CC(C)(C)OC(=O)c1ccc(C#N)cc1F	204818515	WBXOUPXXGKWOFR-UHFFFAOYSA-N	221.231	2.653	30	30	BFEC	
Cc1sc(C)c(C#N)c1Br	238470177	IANQRVWZKAQMGO-UHFFFAOYSA-N	216.103	2.999	30	30	BFEC	
Nc1ccccc1N=Cc1ccccc1[N+](=O)[O-]	254522631	MSGQBWYVTOURRI-UHFFFAOYSA-N	241.250	2.928	30	30	BFEC	
N#C[C@H](C(=O)Cc1ccccc1)c1cccnc1	2265384574	VIJCZNTUNRKYSC-AWEZNQCLSA-N	236.274	2.501	30	30	BFEC	
C=C(C)/C=N/Nc1nc2ccccc2[nH]1	51028118	IYKOZEZPSPONQP-KPKJPENVSA-N	200.245	2.537	30	30	BFEC	
Cc1cc(C)c2oc(=O)c(C#N)c(C)c2c1	90562541	PCUFKTOIUZLMLR-UHFFFAOYSA-N	213.236	2.590	30	30	BFEC	
N#Cc1cccnc1[C@@H](C#N)c1ccc(F)cc1	238790267	FMGMNBHYZSWUPL-ZDUSSCGKSA-N	237.237	2.748	30	30	BFEC	
C=CCCCCCC[C@@H](CC(=O)O)C(=O)O	3604095	OFVPQIROYJTTQC-JTQLQIEISA-N	228.288	2.689	30	30	BFEC	
FC(F)=C(F)C(F)(F)[C@@]1(F)OC1(F)F	100063252	ZHOFEJCLMUIOIW-SCSAIBSYSA-N	228.038	2.988	30	30	BFEC	
N#Cc1c(Cl)c2cc(Cl)ccc2[nH]c1=O	238533389	ARWQIAILKHQEBS-UHFFFAOYSA-N	239.061	2.707	30	30	BFEC	
Cc1cc2c(cc1O)[C@](C)(O)C(=O)C=C2C(C)C	13482782	JLCJSBOHWRDWQW-HNNXBMFYSA-N	246.306	2.530	30	30	BFEC	endogenous,in-man
COc1ccccc1CB1OC(C)(C)C(C)(C)O1	206048201	GRCCSTMSCHPJSP-UHFFFAOYSA-N	248.131	2.869	30	30	BFEC	
C[C@@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O	113137235	KNAHKZWKTBIESM-MRVPVSSYSA-N	242.274	2.608	30	30	BFEC	
CO[C@H](C#N)c1ccc(Br)cc1	85091171	CZQYQMKOEJRUAQ-SECBINFHSA-N	226.073	2.660	30	30	BFEC	
C/C=C/C=N/[S@](=O)c1ccc(C)cc1	39105554	VIPVWGXOWWXGIC-GGDDCBGRSA-N	207.298	2.665	30	30	BFEC	
CCc1cc(Br)cc(C#N)c1	205464075	IERGMGNRJQZSLA-UHFFFAOYSA-N	210.074	2.883	30	30	BFEC	
C=C(C)[C@@H]1CC(=O)c2ccc(O)cc2C1	223559793	SNQGUUAIGCZPGG-VIFPVBQESA-N	202.253	2.713	30	30	BFEC	
N#Cc1ccc(NC2CCCCC2)cn1	131876701	UTDSHPNYMQBWTA-UHFFFAOYSA-N	201.273	2.698	30	30	BFEC	
Cc1c(C)c(C)c(C#CCO)c(C)c1C	4323241	VPCWNDQUIXKBJN-UHFFFAOYSA-N	202.297	2.573	30	30	BFEC	
C=C(COc1ccc(Cl)cc1)C(=O)OCC	34069199	NPRHZIHNFIZGGG-UHFFFAOYSA-N	240.686	2.838	30	30	BFEC	
C#Cc1ccc2c(c1)CCN2C(=O)OC(C)(C)C	230536180	VUKVJTRSPIJTKC-UHFFFAOYSA-N	243.306	2.966	30	30	BFEC	
COc1ccc(C(=O)CC#N)c2ccccc12	36405483	JYQRVEOAQYEKAS-UHFFFAOYSA-N	225.247	2.945	30	30	BFEC	
C#Cc1cc(C(F)(F)F)ccc1OC	1536137647	HTHAKUXTQPWHGV-UHFFFAOYSA-N	200.159	2.695	30	30	BFEC	
COC(=O)c1cc2cc(C#N)ccc2s1	139125034	YFASDULUSJYUSP-UHFFFAOYSA-N	217.249	2.560	30	30	BFEC	
C=C[C@](C)(CC[C@@H]1O[C@@]1(C)CC)OC(C)=O	5955005	ZQIIAKHOIHRGSM-XQQFMLRXSA-N	226.316	2.842	30	30	BFEC	
C#CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2	5112314	QJWPHGSMDZSKOP-UHFFFAOYSA-N	233.270	2.830	30	30	BFEC	
COc1ccc(C/N=C/c2cccnc2)cc1	218860905	XNJFUIGXUYAKBW-LFIBNONCSA-N	226.279	2.709	30	30	BFEC	
C#CCO/N=C1/C[C@H]2CC[C@]1(C)C2(C)C	22115572	RYOCQKYEVIJALB-POHBERRGSA-N	205.301	2.838	30	30	BFEC	
CC(C)(C)COS(=O)(=O)c1ccc(F)cc1	196265583	YKQIHSFSIIRRLW-UHFFFAOYSA-N	246.303	2.577	30	30	BFEC	
CCn1c(=C(C#N)C#N)c2cccc3cccc1c32	5140371	RSMGAXDNPYPPHB-UHFFFAOYSA-N	245.285	2.731	30	30	BFEC	
Cc1cc(C(C)(C)C)ccc1OCC=O	6070129	FNNIBABFMNWSRX-UHFFFAOYSA-N	206.285	2.870	30	30	BFEC	
CC[C@@](C#N)(CCN(C)C)c1ccccc1	31622804	FUTYMWBLUNRHIR-AWEZNQCLSA-N	216.328	2.810	30	30	BFEC	
C[C@H]1CC[C@H](S)CN1C(=O)OC(C)(C)C	757162470	IGFLESYXCOJZPP-IUCAKERBSA-N	231.361	2.704	30	30	BFEC	
O=C(C=Cc1ccc(CO)o1)c1ccccc1	2265271956	PAGMPWNTQNKMDO-UHFFFAOYSA-N	228.247	2.668	30	30	BFEC	
N#CC12CCC(CC1)CN2Cc1ccccc1	32628037	UHQJVTVZMQQYNF-UHFFFAOYSA-N	226.323	2.955	30	30	BFEC	
COc1cccc2c(/C(Cl)=N\O)c[nH]c12	697687591	KKQJYFAKTPTQNN-JLHYYAGUSA-N	224.647	2.551	30	30	BFEC	
N#Cc1c(F)cccc1NCc1cccnc1	139131	RTLIEMOQHXGJEE-UHFFFAOYSA-N	227.242	2.704	30	30	BFEC	
C[C@H](CNCCS)C1CCCCC1	96328023	MYMPHVPNIHRYNL-SNVBAGLBSA-N	201.379	2.722	30	30	BFEC	
C#CC[C@@H]1CCCCN1C(=O)OC(C)(C)C	95762397	JZKKJSGTWOUUPY-LLVKDONJSA-N	223.316	2.799	30	30	BFEC	
C=CCOc1ccccc1C(=O)N(CC)CC	2000309	UACSYZPPUXXDTL-UHFFFAOYSA-N	233.311	2.733	30	30	BFEC	
Cc1nc(-c2ccccc2)nc(Cl)c1C#N	85221395	YBEJLHAOCDKZIF-UHFFFAOYSA-N	229.670	2.977	30	30	BFEC	
N#Cc1ccc(NCc2ccc(F)cc2F)nc1	50197758	QMFZGRZZHJMFNA-UHFFFAOYSA-N	245.232	2.844	30	30	BFEC	
CC(C)(C)OC(=O)c1cccc(CC#N)c1	144002060	ISRHBTFZRBKPSN-UHFFFAOYSA-N	217.268	2.708	30	30	BFEC	
N#CC(C#N)CC(=O)c1ccc(Cl)cc1	102552	LLJBQJVWACVWAL-UHFFFAOYSA-N	218.643	2.576	30	30	BFEC	
COc1cccc2cc(C(C)=NO)oc12	254715154	NAZNLQCRONMNFV-UHFFFAOYSA-N	205.213	2.640	30	30	BFEC	
CCC(=O)O[C@H](C#N)c1ccccc1C	106881096	LFKQNXTZVKNUIY-LLVKDONJSA-N	203.241	2.513	30	30	BFEC	
OCC#Cc1ccc(OCc2ccccc2)cc1	37653958	OBUNRMYEJABVGK-UHFFFAOYSA-N	238.286	2.609	30	30	BFEC	
Cc1cc(C)c(CNC[C@@H](C)C#N)cc1C	54181191	FABBTNAEXBUTTI-JTQLQIEISA-N	216.328	2.861	30	30	BFEC	
COC(=O)c1ccc(N=CC(C)C)cc1	256736591	KKNCLVOCNUFJQL-UHFFFAOYSA-N	205.257	2.832	30	30	BFEC	
N#Cc1ccc([C@H]2CC(=O)C23CCC3)cc1	700924337	ATGHMNQESOSOBW-GFCCVEGCSA-N	211.264	2.785	30	30	BFEC	
CC(C)(C)[S@](=O)/N=C/c1cc(F)ccc1F	309153299	LLUKQQYCLSLLMV-KAMPRCONSA-N	245.294	2.846	30	30	BFEC	
C[C@H](Oc1ccc(Cl)cc1Cl)/C(N)=N/O	4391736	KCEKHBDQRWJTKG-YFKPBYRVSA-N	249.097	2.507	30	30	BFEC	
CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CC#N	220988537	UNVMXTTUXBOWSJ-QMMMGPOBSA-N	246.257	2.545	30	30	BFEC	
CCCCCCCC1=N[C@@](CC)(CO)CO1	100297018	GGTHMQKJWFHHRT-ZDUSSCGKSA-N	227.348	2.917	30	30	BFEC	
OCc1ccc(C#Cc2ccccc2)s1	170004	CHABLRKWLJTUAQ-UHFFFAOYSA-N	214.289	2.640	30	30	BFEC	biogenic
N#C[C@]1(C2CC2)CCN(Cc2ccccc2)C1	299805373	KYJIEKPPVFPLSE-OAHLLOKOSA-N	226.323	2.812	30	30	BFEC	
C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12	5706823	OVEQSZKTJIUNHZ-JDTTZNEISA-N	228.291	2.976	30	30	BFEC	biogenic,in-vitro
C=CCN1N=C(C=Cc2ccccc2)CCC1=O	2265269924	PDPWYHQARMDUBQ-UHFFFAOYSA-N	240.306	2.864	30	30	BFEC	
C=C[C@@H]1C[C@H]2C[C@H]1C[C@@H]2C(=O)C(F)(F)F	396139585	JQVCERHYMCFUCB-XGEHTFHBSA-N	218.218	2.966	30	30	BFEC	
C#Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2	135514640	FNPPYPUZJCNJML-UHFFFAOYSA-N	243.306	2.966	30	30	BFEC	
N#Cc1cc(Br)ccc1-n1ccnc1	115633473	XYIIAKNNOULVSU-UHFFFAOYSA-N	248.083	2.506	30	30	BFEC	
C=CCOCP(=O)(COCC=C)OCC	5650773	WJEOUWOKOXVUAF-UHFFFAOYSA-N	234.232	2.621	30	30	BFEC	
CCCCOc1ccc(C=NO)cc1OC	250072127	RECLEGUQTFXNDS-UHFFFAOYSA-N	223.272	2.682	30	30	BFEC	
CCCCCCC[C@H](CC(=O)O)C(=O)O	114431039	XEMGZCWREZSLND-SECBINFHSA-N	216.277	2.522	30	30	BFEC	
C/C=C/C(=O)C1=C(C)C[C@@H](O)CC1(C)C	5132733	UPRXEFYRIACHQZ-BRAIEQGRSA-N	208.301	2.629	30	30	BFEC	endogenous,in-man
CC(C)=CC[C@H](C#N)c1cnccc1C#N	39140318	BKTFZVNVNRLDII-LLVKDONJSA-N	211.268	2.917	30	30	BFEC	
COc1ccc(S/C(=N/C#N)SC)cc1	4290439	WBSGUYYVNOJHJF-ZRDIBKRKSA-N	238.337	2.987	30	30	BFEC	
CC1(C)O[C@@H]1CCC1=CC[C@@H](C=O)CC1	5765559	QDEJSRGRUBKYGP-VXGBXAGGSA-N	208.301	2.869	30	30	BFEC	
[N-]=[N+]=Nc1ncc(Br)s1	149706656	IMHDVIQUBXUZRR-UHFFFAOYSA-N	205.040	2.847	30	30	BFEC	
C[C@@H]1C[C@H](/N=C2/NCCS2)CC(C)(C)C1	13658960	CCPFNSMVVHWHSC-ZJUUUORDSA-N	226.389	2.894	30	30	BFEC	
ON=C1CCCc2c1[nH]c1ccccc21	242547664	KQJSIMCYBGAJEF-UHFFFAOYSA-N	200.241	2.683	30	30	BFEC	
CC[C@]1(C2=CC(=O)CCC2)CCCCN(C)C1=O	38632927	PHWHMJKWJICNLX-OAHLLOKOSA-N	249.354	2.705	30	30	BFEC	
C=C1[C@H]2CC[C@H]1CN(C(=O)OC(C)(C)C)C2	219805161	IGKVDHDALUXQOP-QWRGUYRKSA-N	223.316	2.820	30	30	BFEC	
COc1cccc(-c2n[nH]c(SC)c2C#N)c1	166077	SIHMVTMOZHHSIQ-UHFFFAOYSA-N	245.307	2.679	30	30	BFEC	
C/C=C/C(=O)C1=C(C)C[C@H](O)CC1(C)C	5132732	UPRXEFYRIACHQZ-PORFMDCZSA-N	208.301	2.629	30	30	BFEC	endogenous,in-man
N#Cc1ccc2cc[nH]c2c1Br	2048484304	IFGSQPTZBDZHEH-UHFFFAOYSA-N	221.057	2.802	30	30	BFEC	
CCOC(=O)c1ccc(C#CC(F)(F)F)cc1	90470719	CBJSUSSAXSRUCX-UHFFFAOYSA-N	242.196	2.777	30	30	BFEC	
COC(=O)c1ccc(C#Cc2ccccc2)cc1	38327685	IOMGFEKBYSHGLF-UHFFFAOYSA-N	236.270	2.873	30	30	BFEC	
O=C1C(Cl)=CC(Cl)(Cl)C=C1Cl	5133035	PCZOCOUKAYTNJX-UHFFFAOYSA-N	231.893	2.988	30	30	BFEC	
CC(=O)Nc1ccc([C@H](C)C#N)cc1Cl	95934876	VHIRLDHNBREVHW-SSDOTTSWSA-N	222.675	2.925	30	30	BFEC	
CSc1[nH]nc(-c2ccccc2)c1C#N	166055	WSBJQBQJMRMWHC-UHFFFAOYSA-N	215.281	2.670	30	30	BFEC	
Cc1ccc2c(/C(Cl)=N\O)c[nH]c2c1	697687476	IVNMHXORIHEJHO-JLHYYAGUSA-N	208.648	2.851	30	30	BFEC	
ON=C(Cc1nc2ccccc2[nH]1)c1ccco1	606355899	FHEQCGZTZCRMLB-UHFFFAOYSA-N	241.250	2.577	30	30	BFEC	
Cc1cccc2c(/C(Cl)=N\O)c[nH]c12	697686339	CNMNNOWDFUXOJH-JLHYYAGUSA-N	208.648	2.851	30	30	BFEC	
O[C@@H](C#Cc1ccccc1)C(Cl)(Cl)Cl	21989923	IJDUJFBKDOWJEH-VIFPVBQESA-N	249.524	2.769	30	30	BFEC	
COc1cc(Cl)c(C#N)cc1Cl	105903441	UUNFJRVRZCULIU-UHFFFAOYSA-N	202.040	2.874	30	30	BFEC	
CCC[C@@]1(C#CC(O)(CC)CC)O[C@H]1CC	223748682	KJSZOQPSKFEFIG-JSGCOSHPSA-N	224.344	2.889	30	30	BFEC	
C#C[C@H]1[C@H]2CCC[C@H]1N(C(=O)OC(C)(C)C)C2	1536221859	KTIFJSCMYOWVAO-SDDRHHMPSA-N	235.327	2.655	30	30	BFEC	
N#C[C@H](C=O)c1ccc(Cl)cc1Cl	33852619	JJCRMZQGSNLGHK-ZCFIWIBFSA-N	214.051	2.799	30	30	BFEC	
N#C[C@@]1(C2CC2)CCN(Cc2ccccc2)C1	299805372	KYJIEKPPVFPLSE-HNNXBMFYSA-N	226.323	2.812	30	30	BFEC	
O=C(CC=NO)Nc1ccc(Cl)c(Cl)c1	382402841	LYFYCCVNZQBRJZ-UHFFFAOYSA-N	247.081	2.782	30	30	BFEC	
Cc1ccc(N/C(S)=N\NC(C)(C)C)cc1	13659107	NZYMPIGYJXJCMV-UHFFFAOYSA-N	237.372	2.996	30	30	BFEC	
CCCCCCCC[C@@H](O)CCC(=O)O	59724687	UZNDHCZORMBARB-LLVKDONJSA-N	216.321	2.963	30	30	BFEC	in-vitro
N#Cc1ccc(-c2cn3c(n2)SCC3)cc1	157089	UZJXWBBJFNWEDJ-UHFFFAOYSA-N	227.292	2.527	30	30	BFEC	
C#C[C@H](OC(=O)CCC)C1CCCCC1	2020676	GOBXATJYRZJYRP-LBPRGKRZSA-N	208.301	2.912	30	30	BFEC	
O[C@H](C#Cc1ccccc1)C(Cl)(Cl)Cl	21989926	IJDUJFBKDOWJEH-SECBINFHSA-N	249.524	2.769	30	30	BFEC	
C#CC[C@H]1CCCCN1C(=O)OC(C)(C)C	95762396	JZKKJSGTWOUUPY-NSHDSACASA-N	223.316	2.799	30	30	BFEC	
O=C1C([N+](=O)[O-])=C(O)c2cccc3cccc1c23	3138331	AOKXKECEFQAIAD-UHFFFAOYSA-N	241.202	2.539	30	30	BFEC	
Cc1cccc(C#CCOc2ccccc2)n1	40568078	YSODDRHEYMGLIX-UHFFFAOYSA-N	223.275	2.821	30	30	BFEC	
C=C[C@H]1C[C@H]2C[C@H]1C[C@H]2C(=O)C(F)(F)F	396139589	JQVCERHYMCFUCB-XSPKLOCKSA-N	218.218	2.966	30	30	BFEC	
CCCCCCCCOC(=O)[C@@H](N)C(C)C	104192734	XNHNEYDGXNIRRV-LBPRGKRZSA-N	229.364	2.873	30	30	BFEC	
N#Cc1cc2cc(Br)cnc2s1	261176159	CEXXDAOIZZTUKZ-UHFFFAOYSA-N	239.097	2.930	30	30	BFEC	
N#Cc1cc(Br)sc1F	514260897	SGLNKBQQYAKQGE-UHFFFAOYSA-N	206.039	2.521	30	30	BFEC	
CSc1cc(-c2cccs2)[nH]c(=O)c1C#N	118669	AFXHPAQWPHPFBJ-UHFFFAOYSA-N	248.332	2.697	30	30	BFEC	
C=C[C@H](O)CCCOCc1ccccc1	137317383	HMPNYJBASMRXRZ-ZDUSSCGKSA-N	206.285	2.530	30	30	BFEC	
C#CC1CCC(CNC(=O)OC(C)(C)C)CC1	306584499	QCBDGAXQZUXRTG-UHFFFAOYSA-N	237.343	2.951	30	30	BFEC	
CC(=O)Nc1ccc([C@@H](C)C#N)cc1Cl	95934875	VHIRLDHNBREVHW-ZETCQYMHSA-N	222.675	2.925	30	30	BFEC	
N#CCSc1ncccc1C(F)(F)F	3046127	FYHWEOIUPRGTQM-UHFFFAOYSA-N	218.203	2.716	30	30	BFEC	
N#Cc1ccc2c(c1)C[C@@H](c1cccnc1)O2	22003066	JYCXYHOBYUAJHH-AWEZNQCLSA-N	222.247	2.629	30	30	BFEC	
C=CCn1nc(C=Cc2ccccc2)ccc1=O	2265276191	MITRWNKVEVPJNZ-UHFFFAOYSA-N	238.290	2.600	30	30	BFEC	
CC1(C)OB([C@]2(C)CC(=O)C2(C)C)OC1(C)C	2265384773	WQSAGWSCNIJHIN-CYBMUJFWSA-N	238.136	2.838	30	30	BFEC	
O/N=C/CSc1nc2ccccc2s1	45236496	QIHATKBVHGDIDM-BJMVGYQFSA-N	224.310	2.848	30	30	BFEC	
CON=C(C)[C@@H]1C[C@@H]1c1ccc(OC)cc1	385514457	AHVMJMWHTPGUEA-QWHCGFSZSA-N	219.284	2.821	30	30	BFEC	
CO[C@@H](C#N)c1ccc(Br)cc1	85091170	CZQYQMKOEJRUAQ-VIFPVBQESA-N	226.073	2.660	30	30	BFEC	
COc1ccc2[nH]cc(CC#N)c2c1C	39090684	CSTVPQSLVPIECP-UHFFFAOYSA-N	200.241	2.551	30	30	BFEC	
CC(C)(C)OC(=O)c1cc(N=[N+]=[N-])ccn1	384243667	IVLMKVIFWCRPTE-UHFFFAOYSA-N	220.232	2.979	30	30	BFEC	
C=C1[C@H](O)CC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	15208546	LEEZDPXWPYCRRM-XPCVCDNBSA-N	238.371	2.891	30	30	BFEC	biogenic
C[C@@H](CNCCS)C1CCCCC1	96328022	MYMPHVPNIHRYNL-JTQLQIEISA-N	201.379	2.722	30	30	BFEC	
C#Cc1cc(Cl)c(OC)c(Cl)c1	584615274	VGXYSGREWASMJT-UHFFFAOYSA-N	201.052	2.983	30	30	BFEC	
C=CC(C)(C)c1cc2ccc(O)cc2oc1=O	13360063	MZBAWTYBJIIUQC-UHFFFAOYSA-N	230.263	2.962	30	30	BFEC	biogenic,in-vitro
O=C(C1=CCC[C@H]1O)c1ccc(Cl)cc1	21995648	BQUHHDLLKDFQIS-LLVKDONJSA-N	222.671	2.604	30	30	BFEC	
CCCCCC/C=C/[C@H](CC(=O)O)C(=O)O	100050289	KCYQMQGPYWZZNJ-QROSGCPLSA-N	228.288	2.689	30	30	BFEC	
O=C(Nc1ccccc1)O/N=C1\CCSC1	141621	FZLYKJFLNTTYJV-JLHYYAGUSA-N	236.296	2.728	30	30	BFEC	
CCCCCC[C@@H](C)OC(=O)CS	31879328	ULKCVDYSSGJDNH-SECBINFHSA-N	204.335	2.818	30	30	BFEC	
C=CCOc1c(C=O)cccc1CC=C	33608115	YIZHWEKWDRJEKT-UHFFFAOYSA-N	202.253	2.792	30	30	BFEC	
CSc1c(C#N)c(-c2cccs2)nn1C	94810	UCUNIZDKYMRVOV-UHFFFAOYSA-N	235.337	2.742	30	30	BFEC	
O[C@@H](C#Cc1ccccc1)Cc1ccccc1	21995504	UGNAFPHSPLPSAB-INIZCTEOSA-N	222.287	2.642	30	30	BFEC	
CC[C@@]1(C2=CC(=O)CCC2)CCCCN(C)C1=O	38632930	PHWHMJKWJICNLX-HNNXBMFYSA-N	249.354	2.705	30	30	BFEC	
O/N=C(\Cl)c1ccc2ccccc2n1	1529596278	CVRZTNDBXSLHCB-RAXLEYEMSA-N	206.632	2.609	30	30	BFEC	
N#Cc1ncoc1-c1ccc(Cl)cc1	107254	KTBWWXGFOKEROH-UHFFFAOYSA-N	204.616	2.867	30	30	BFEC	
[O-][N+](=Cc1ccncc1)CC1CCCCC1	2265233863	HPHWZIOBBCIDRY-UHFFFAOYSA-N	218.300	2.591	30	30	BFEC	
CCSc1nc(N)c(C#N)c(C(C)C)c1C#N	19901003	ZAHGZNUANJQHHR-UHFFFAOYSA-N	246.339	2.643	30	30	BFEC	
CC(C)=CC[C@@H](C#N)c1cnccc1C#N	39140317	BKTFZVNVNRLDII-NSHDSACASA-N	211.268	2.917	30	30	BFEC	
C=CCCC(=O)[C@@H]1Cc2ccccc2O1	147383600	ZQTCIKRPDUALDS-ZDUSSCGKSA-N	202.253	2.525	30	30	BFEC	
CC1(C)C(=O)C[C@H]1CB1OC(C)(C)C(C)(C)O1	2265384914	GZTBXIXCFHYHRM-VIFPVBQESA-N	238.136	2.694	30	30	BFEC	
CCOC(=O)C[C@](C#N)(CC)CC(C)C	34485015	UBWWPLQZQRSBFZ-LBPRGKRZSA-N	211.305	2.906	30	30	BFEC	
CCCCCCCOCC(=O)OCC	2510109	YLCDNDWOYHGDGP-UHFFFAOYSA-N	202.294	2.537	30	30	BFEC	
CC(C)=NNC(=S)Nc1ccc(C)cc1C	167760	HPZBNBJEWJCKKJ-UHFFFAOYSA-N	235.356	2.986	30	30	BFEC	
CN(C)/C=N/c1ccc(C(F)(F)F)cc1	137234735	LBGSOSYYKVMICD-VGOFMYFVSA-N	216.206	2.927	30	30	BFEC	
CN(C)c1ccc(C#N)c2c1CCCC2	223684549	HJXOILHYYCLZRU-UHFFFAOYSA-N	200.285	2.503	30	30	BFEC	
N#Cc1cc(Br)c(F)s1	514260925	AISFHKGNEQGRGO-UHFFFAOYSA-N	206.039	2.521	30	30	BFEC	
CC/N=C(/N(CC)CC)[N+](CC)(CC)CC	113427069	PLMQRBZWQNSZPY-YPKPFQOOSA-N	228.404	2.581	30	30	BFEC	
CC(=O)Nc1ccc(C(C)(C)C)cc1C#N	76051	MECOKJWGAUURHN-UHFFFAOYSA-N	216.284	2.814	30	30	BFEC	
CCOC(=NCc1ccccc1)OCC	5650480	QSRFFNPQGDHQLT-UHFFFAOYSA-N	207.273	2.616	30	30	BFEC	
CCB1O[C@H](c2ccccc2)[C@@](C)(C(C)=O)O1	195779987	AEWDKVDCNPVXMN-CHWSQXEVSA-N	232.088	2.630	30	30	BFEC	
COc1ccc2cc(CC#N)sc2c1	215167701	NDLDIBBAGZJZEB-UHFFFAOYSA-N	203.266	2.976	30	30	BFEC	
N#Cc1nc(Cl)c(Cl)c(Cl)c1O	2265384576	VRCKLLBEKVQGRL-UHFFFAOYSA-N	223.446	2.619	30	30	BFEC	
COc1ccc(/N=C\C(F)(F)F)cc1	43464504	CHWGIYHMKDEQNL-MLPAPPSSSA-N	203.163	2.960	30	30	BFEC	
COc1cccc2cc(C(=O)C=CN(C)C)oc12	2265269936	TWYDMMXLOHLHIJ-UHFFFAOYSA-N	245.278	2.699	30	30	BFEC	
C=C1CC/C=C(\C)C(=O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C	17722352	AXGJIHAKGFPXOX-BFRHVZAJSA-N	234.339	2.875	30	30	BFEC	biogenic,in-vitro
CC(=O)Nc1cccc(/N=C/c2ccc[nH]2)c1	105384286	CREXIJQFMZOIIA-OQLLNIDSSA-N	227.267	2.724	30	30	BFEC	
CCOC(=O)[C@@](C#N)(CC)CCC(C)C	90462819	XCNPOVGYMQZCAF-LBPRGKRZSA-N	211.305	2.906	30	30	BFEC	
C=C(C)CNc1cc(Cl)nnc1Cl	143088170	PDGZANOWPZMPKF-UHFFFAOYSA-N	218.087	2.771	30	30	BFEC	
CC(C)(C)OC(=O)NCC1CCC(C=O)CC1	34551293	NYVWCWFKYRHGOP-UHFFFAOYSA-N	241.331	2.516	30	30	BFEC	
O=C(O)[C@@H]1CCC/C1=N\c1ccccc1	90686691	GOCAZJQHRLNEBZ-IMTQZCPYSA-N	203.241	2.644	30	30	BFEC	
Cc1nn(C)c(Sc2ccccc2)c1C#N	95347684	UBYZQZMWDGWXNK-UHFFFAOYSA-N	229.308	2.751	30	30	BFEC	in-vitro
C=C1COC(=O)N1Cc1ccccc1Cl	78537	QBHJWUYHXYBZKH-UHFFFAOYSA-N	223.659	2.806	30	30	BFEC	
O=CCOc1ccc(Cl)c(Cl)c1	11584311	OYYFYBRJZLWTNN-UHFFFAOYSA-N	205.040	2.571	30	30	BFEC	
CC(C)(C)C(=O)C1=C(O)c2ccccc2C1=O	111384950	PJLHSJWRNNCCEA-UHFFFAOYSA-N	230.263	2.767	30	30	BFEC	
C[C@H](S)[C@@H]1CCN(C(=O)OC(C)(C)C)C1	757162338	GCTVQJRCBCSFPN-DTWKUNHWSA-N	231.361	2.562	30	30	BFEC	
CC(C)(C)C[C@@H](CC=O)NC(=O)OC(C)(C)C	950757420	ASVYJCJXBYNYKQ-SNVBAGLBSA-N	243.347	2.905	30	30	BFEC	
C[C@H]1C[C@@H](C)Cc2sc(N)c(C#N)c21	82857239	CLDWILBRYDRQFF-RQJHMYQMSA-N	206.314	2.888	30	30	BFEC	
CSc1cccc(N/C(S)=N\N(C)C)c1	13659039	JSKOILIRFYTSGV-UHFFFAOYSA-N	241.385	2.583	30	30	BFEC	
Cc1ccc(S(=O)(=O)O[C@@H](C)C(C)C)cc1	34083416	YFRJBSSHABTVOA-NSHDSACASA-N	242.340	2.745	30	30	BFEC	
C#Cc1cnc2c(ccc3cc(C#C)cnc32)c1	34746592	ZCPVSKKKVVMMPV-UHFFFAOYSA-N	228.254	2.746	30	30	BFEC	
C=CC[n+]1c(C)sc2cc(C)ccc21	34154179	ZUUPIIQOUOUHHG-UHFFFAOYSA-N	204.318	2.992	30	30	BFEC	
C[C@H](Oc1ccc(C#N)cc1)C(=O)OC(C)(C)C	90813695	SLTDWQQYIYFZLF-JTQLQIEISA-N	247.294	2.667	30	30	BFEC	in-vitro
CN(C)/C(=N\O)c1c(Cl)cccc1Cl	15924172	WUKFGPOMRGAZDT-XFXZXTDPSA-N	233.098	2.691	30	30	BFEC	
CCCCCCCCCCCC(=O)NCCN	85733704	DESVYRJXTAYBFA-UHFFFAOYSA-N	242.407	2.982	30	30	BFEC	
N#CCc1ccc(F)c(Br)c1F	75925822	ITACQBHAMKMRPI-UHFFFAOYSA-N	232.027	2.793	30	30	BFEC	
CCCCCCCC1=N[C@](CC)(CO)CO1	100297022	GGTHMQKJWFHHRT-CYBMUJFWSA-N	227.348	2.917	30	30	BFEC	
C#Cc1cc(F)c(F)cc1Br	1536051111	GOZHPTDWJPTUQO-UHFFFAOYSA-N	217.012	2.709	30	30	BFEC	
CCCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1	32168634	AWOJEIWMCLENLY-GXTWGEPZSA-N	234.295	2.644	30	30	BFEC	
CC(C)(C)OC(=O)NC1CCC(CC=O)CC1	2518234	OPGBSEXLSWYFOR-UHFFFAOYSA-N	241.331	2.659	30	30	BFEC	
CC(=O)/C=C/C1=C(C)C[C@H](O)CC1(C)C	14487643	HFRZSVYKDDZRQY-QRGHLMKCSA-N	208.301	2.629	30	30	BFEC	endogenous,in-man
CCCCOC(=O)[C@H]1O[C@]1(C)c1ccccc1	32168637	AWOJEIWMCLENLY-TZMCWYRMSA-N	234.295	2.644	30	30	BFEC	
CC(C)(C#N)c1cncc(Br)c1	116368920	MVWNFZPZBDJQJR-UHFFFAOYSA-N	225.089	2.645	30	30	BFEC	
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](S)C2	306716723	GJHCXQVVHRGCDN-ILWJIGKKSA-N	243.372	2.847	30	30	BFEC	
CC1(C)CCc2cc(/C=N/O)ccc2O1	149301	GNEGJQKUNAXLPY-MDWZMJQESA-N	205.257	2.598	30	30	BFEC	
CC(C)(C)[S@@](=O)N=C1CCCCC1	140577368	DELUBRHLPUTXTN-ZDUSSCGKSA-N	201.335	2.854	30	30	BFEC	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)OC(C)(C)C	90813696	SLTDWQQYIYFZLF-SNVBAGLBSA-N	247.294	2.667	30	30	BFEC	in-vitro
N#C[C@H](F)Cc1cccc(Br)c1	258833946	JKKMQHCBWKPLLZ-SECBINFHSA-N	228.064	2.853	30	30	BFEC	
CCCCCC[C@@H]1CCCC1=NNC(N)=S	254372118	OWGUSBISUVLUJF-SNVBAGLBSA-N	241.404	2.946	30	30	BFEC	
ON=CCc1ncc(C(F)(F)F)cc1Cl	382409214	USRXSEDHAOOWSF-UHFFFAOYSA-N	238.596	2.756	30	30	BFEC	
CCC(C)=NN=c1[nH]c2ccccc2s1	255995184	PQTWDPOVLCAGKW-UHFFFAOYSA-N	219.313	2.916	30	30	BFEC	
CCCN1C(=O)CS/C1=N\c1ccccc1C	141067724	QTIPLRGLNSQFTD-YPKPFQOOSA-N	248.351	2.968	30	30	BFEC	
CCC/N=C/c1ccc(OC)c(OC)c1	139676629	ZZSJSJXXNVFEFL-UKTHLTGXSA-N	207.273	2.533	30	30	BFEC	
C(=Nc1ccc2c(c1)OCO2)c1cccnc1	256008157	VZPLXGRDUJLQES-UHFFFAOYSA-N	226.235	2.561	30	30	BFEC	
CCCCCCCC(=O)OCCS	2525144	BHWWTWCFLZECFZ-UHFFFAOYSA-N	204.335	2.820	30	30	BFEC	
C#C[C@@H]1[C@H]2CCC[C@H]1N(C(=O)OC(C)(C)C)C2	1536221858	KTIFJSCMYOWVAO-QJPTWQEYSA-N	235.327	2.655	30	30	BFEC	
CCCCC(CCCC)=NNC(N)=S	33841195	YPXYZYZVDSWSKZ-UHFFFAOYSA-N	215.366	2.556	30	30	BFEC	
C[C@H](S)[C@H]1CCN(C(=O)OC(C)(C)C)C1	757162341	GCTVQJRCBCSFPN-IUCAKERBSA-N	231.361	2.562	30	30	BFEC	
C#C[C@H]1C[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2	2265381504	SYHOKOWOFWHLBB-GRYCIOLGSA-N	235.327	2.655	30	30	BFEC	
C#CC(C)(C)NC(=O)c1ccc(C(C)C)cc1	1853429	IJSXOOSTBVECCN-UHFFFAOYSA-N	229.323	2.952	30	30	BFEC	
N#Cc1cccc(C(=O)c2ccccc2)c1	5849556	ICRUXLLOLAPKFS-UHFFFAOYSA-N	207.232	2.789	30	30	BFEC	
CC1=CC(=O)C(=O)c2c1ccc1c2CCCC1	96347139	HLVLHKHCAQKXEK-UHFFFAOYSA-N	226.275	2.734	30	30	BFEC	
CC1(C)OB([C@H]2CC(=O)C23CCC3)OC1(C)C	2265384516	OHEYIACEJMOCJN-VIFPVBQESA-N	236.120	2.592	30	30	BFEC	
CCB1O[C@H](c2ccccc2)[C@](C)(C(C)=O)O1	195779989	AEWDKVDCNPVXMN-OLZOCXBDSA-N	232.088	2.630	30	30	BFEC	
CCOc1cc2ncc(C#N)c(Cl)c2cc1N	21987261	WJPAKTRTDVKOKR-UHFFFAOYSA-N	247.685	2.741	30	30	BFEC	
CCCCCCCCOCCCNCCCN	103842367	PLVXZTCCPYSWNN-UHFFFAOYSA-N	244.423	2.692	30	30	BFEC	
CN(C)c1ccc(Br)c(F)c1C#N	139162	NNPQEHSVHWIHQZ-UHFFFAOYSA-N	243.079	2.526	30	30	BFEC	
CC(C)(C)c1ccc([N+](=O)[O-])cc1C#N	88259949	MKYYFRCHNSLPAH-UHFFFAOYSA-N	204.229	2.764	30	30	BFEC	
CCCCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1	32168631	AWOJEIWMCLENLY-OCCSQVGLSA-N	234.295	2.644	30	30	BFEC	
N#Cc1ccnc(NCc2ccc(F)cc2F)c1	51017600	CADNZWQUQIXCJV-UHFFFAOYSA-N	245.232	2.844	30	30	BFEC	
CN(C)OC(=O)c1cccc(-c2ccccc2)c1	604934823	NMKBXBVNIMEFHW-UHFFFAOYSA-N	241.290	2.987	30	30	BFEC	
CCCCCCCCCOP(=O)(O)O	2560060	WYAKJXQRALMWPB-UHFFFAOYSA-N	224.237	2.846	30	30	BFEC	
C[Si](C)(C)C#Cc1ccc2c(c1)COCC2	199971140	KABGZQKGFPCEJC-UHFFFAOYSA-N	230.383	2.988	30	30	BFEC	
C=CCC[C@@H](C)NCCc1ccccn1	96034261	JOYJMKIXSZAKQW-GFCCVEGCSA-N	204.317	2.568	30	30	BFEC	
C/C(=C1/Oc2cccc(O)c2C1=O)C1CC1	39097755	KATHWWQUJCCCKG-QPEQYQDCSA-N	216.236	2.651	30	30	BFEC	
CCc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1	307188003	AVCNWVCNOUSFEJ-UHFFFAOYSA-N	246.159	2.857	30	30	BFEC	
O=C1C(Cl)=C(Cl)C(=O)C1=C(Cl)Cl	95817216	YABWQIXQVBAMGN-UHFFFAOYSA-N	245.876	2.517	30	30	BFEC	
O=c1c(C=NO)coc2c1ccc1ccccc12	254877659	ZTEMFWFOZWIPEE-UHFFFAOYSA-N	239.230	2.754	30	30	BFEC	
CCOC(=O)/C(C)=N/Nc1cc(C)cc(C)c1	132882	PLIWSYCHRAZVSW-SDNWHVSQSA-N	234.299	2.654	30	30	BFEC	
CON=C[C@@H](C#N)c1ccc(Cl)cc1	254857501	BGWCMVGFWQHBBW-SECBINFHSA-N	208.648	2.579	30	30	BFEC	
COC/C=C/B1OCCCC(C)(C)C(C)(C)O1	223759777	KSSHXEBJKMJONJ-VQHVLOKHSA-N	240.152	2.848	30	30	BFEC	
O=[N+]([O-])c1c(CC=NO)ccc2ccccc12	254763601	OOASFHRXAIWSGT-UHFFFAOYSA-N	230.223	2.751	30	30	BFEC	
C=C1[C@H]2C[C@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1O	33830159	LEEZDPXWPYCRRM-BHPKHCPMSA-N	238.371	2.891	30	30	BFEC	biogenic
CON=CCC(=O)c1ccc(Cl)cc1	382273510	JJBBTYQQKQVQCC-UHFFFAOYSA-N	211.648	2.545	30	30	BFEC	
O=C[C@H]1CCc2[nH]c3ccc(F)cc3c2C1	90557926	JNWWVPWEZUZEMV-QMMMGPOBSA-N	217.243	2.611	30	30	BFEC	
CCC1COC(c2ccc(C#N)cc2)OC1	38636556	YWSBRIQSYKROHJ-UHFFFAOYSA-N	217.268	2.630	30	30	BFEC	
N#Cc1ccc(Oc2ccc(CO)cc2)cc1	20435394	ABNRYDSHFGPVEV-UHFFFAOYSA-N	225.247	2.843	30	30	BFEC	
O=C(C=CN1CCc2ccccc21)C(F)(F)F	2265270114	YQUWDTZFUWILAX-UHFFFAOYSA-N	241.212	2.694	30	30	BFEC	
C=CCNc1cccc(C(F)(F)F)n1	39325645	IFXRFUMNSMOLRR-UHFFFAOYSA-N	202.179	2.698	30	30	BFEC	
C/C(=N\N(C)C)c1cc(Cl)cc(Cl)c1O	66694	RIIYKOOLEILXPA-AWNIVKPZSA-N	247.125	2.985	30	30	BFEC	
C[C@@H]1CC[C@@H](S)CN1C(=O)OC(C)(C)C	757162471	IGFLESYXCOJZPP-RKDXNWHRSA-N	231.361	2.704	30	30	BFEC	
C#CCC(C)(C)C(=O)OCc1ccccc1	184873393	VEOQIDGLDWDPBM-UHFFFAOYSA-N	216.280	2.779	30	30	BFEC	
COc1cc(/C=N/c2nccs2)ccc1O	172020	MRUZZYJXSYKONG-NTUHNPAUSA-N	234.280	2.608	30	30	BFEC	
N#Cc1cccc(Nc2cc(C#N)ccn2)c1	19422322	WEPBSKUPRILNKY-UHFFFAOYSA-N	220.235	2.569	30	30	BFEC	
CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O	100235850	UEEJDIUOCUCVHN-PWSUYJOCSA-N	210.317	2.709	30	30	BFEC	in-vitro,metabolite
C=C1N(C)c2ccc(C(=O)OC)cc2C1(C)C	135790696	CVHDZBBLDJRKOS-UHFFFAOYSA-N	231.295	2.714	30	30	BFEC	
O=CCCCCCOCc1ccccc1	1650560	OKBHPVOFRDHZPQ-UHFFFAOYSA-N	206.285	2.963	30	30	BFEC	
C=CCNC(=O)Cc1c(C)oc2ccccc12	4377467	PTPATHRABHTJLA-UHFFFAOYSA-N	229.279	2.586	30	30	BFEC	
Oc1ccc(N=Cc2ccc3c(c2)OCO3)cc1	254475550	QRGWVTWDYKRYGR-UHFFFAOYSA-N	241.246	2.872	30	30	BFEC	
Cc1ccsc1[C@@H](C)CNCCS	205052212	KZJDTHHTMUHWGC-VIFPVBQESA-N	215.387	2.679	30	30	BFEC	
C[C@H]1C(=O)C([N+]#N)=C(O)C12CCCCC2	607716991	CYQXCNVLKRRWOY-ZETCQYMHSA-O	207.253	2.778	30	30	BFEC	
C=C(COC(C)=O)c1ccc(F)cc1F	35635602	RFICPHKOIPFHNZ-UHFFFAOYSA-N	212.195	2.541	30	30	BFEC	
C=CCOP(=O)(N(CC)CC)N(CC)CC	44712411	NZRFSLMXTFGVGZ-UHFFFAOYSA-N	248.307	2.981	30	30	BFEC	
C=C(C)[C@@H]1[C@H](C)C=C(C)C(=O)[C@]1(C)C(C)=O	39110196	PQDQDANLXYCTAM-GAJTVXKRSA-N	220.312	2.939	30	30	BFEC	
C/C(=N\Cc1cccnc1)c1ccccc1O	100396370	QDFCFXZCZJZGFX-LFIBNONCSA-N	226.279	2.796	30	30	BFEC	
CN(C)/N=C(/S)Nc1cccc(Cl)c1	13659042	VHIJZWXJWUFEFZ-UHFFFAOYSA-N	229.736	2.514	30	30	BFEC	
CC1(C)CC(C#N)(C(=O)OC(C)(C)C)C1	308772444	BHDIVGWKDBETON-UHFFFAOYSA-N	209.289	2.658	30	30	BFEC	
N#Cc1cc(C(F)(F)F)c(C(F)(F)F)cn1	96308594	BAGFZSAWDUBFMV-UHFFFAOYSA-N	240.106	2.991	30	30	BFEC	
O=CCCc1ccc(Br)cc1F	60710370	MMQZEBPLYXTLOR-UHFFFAOYSA-N	231.064	2.720	30	30	BFEC	
CC(C)(C)CC[C@H](C=O)NC(=O)OC(C)(C)C	299805582	VWUGDJHCFAEDMX-SNVBAGLBSA-N	243.347	2.905	30	30	BFEC	
C/C(=N\C(=S)c1ccc(Cl)cc1)N(C)C	4709747	KPCIFJPESQECQL-MDWZMJQESA-N	240.759	2.996	30	30	BFEC	
CCCc1c(C)nc(N)c(C#N)c1-c1ccc[nH]1	34965151	UNYKTSQASJJEEF-UHFFFAOYSA-N	240.310	2.792	30	30	BFEC	
N#Cc1c(O)nc2c(c1C(F)(F)F)CCCC2	43463590	PFQSBAJXRTXUPE-UHFFFAOYSA-N	242.200	2.556	30	30	BFEC	
N/C(CC(c1ccccc1)c1ccccc1)=N/O	6095891	UMVCPAZWYLAETQ-UHFFFAOYSA-N	240.306	2.955	30	30	BFEC	
CCCC(=O)C1=C(C)CC[C@@H](O)C1(C)C	143746699	OYDQIXUXUWXTGY-LLVKDONJSA-N	210.317	2.853	30	30	BFEC	
CCCNc1sc2c(c1C#N)CCN(CC)C2	39123402	QGEZYHPCUHUTQZ-UHFFFAOYSA-N	249.383	2.820	30	30	BFEC	
CO/N=C1\CCn2c1c(C)c1ccccc12	108306	IRGVJWIBIHUWIZ-SDNWHVSQSA-N	214.268	2.704	30	30	BFEC	
CC1(C)CCc2cc(C#N)c(Cl)nc21	86866033	VBQZZZMWBAHYCL-UHFFFAOYSA-N	206.676	2.830	30	30	BFEC	
C=CC[C@]1([C@@H](C)OCCC)CO[C@H](C)OC1	101191502	CYLVRKPTQZQIGD-UPJWGTAASA-N	228.332	2.757	30	30	BFEC	
CCCN(CCC)c1cc(C#N)ccn1	19503828	IEQZZRBCKFLPDL-UHFFFAOYSA-N	203.289	2.580	30	30	BFEC	
N#C[C@@H](N)c1ccc(SC(F)(F)F)cc1	22176308	GCRYPQGJURZRBT-MRVPVSSYSA-N	232.230	2.822	30	30	BFEC	
CCCCCC(=O)[C@H](CCC#N)C(=O)OCC	1504072223	NJNVUBDFPTUJRY-NSHDSACASA-N	239.315	2.619	30	30	BFEC	
CC(=NO)c1ncc(C(F)(F)F)cc1Cl	254522524	NRFOSQQLTISSHD-UHFFFAOYSA-N	238.596	2.952	30	30	BFEC	
ON=Cc1ncc(C(F)(F)F)cc1Cl	254508361	KXUNVNMUPGNMEG-UHFFFAOYSA-N	224.569	2.562	30	30	BFEC	
N#Cc1c(F)cccc1NC(=O)c1ccccc1	156322	ISICOTIVHXFRHF-UHFFFAOYSA-N	240.237	2.950	30	30	BFEC	
CCOC(=O)[C@](C#N)(CC)CCC(C)C	2585984	XCNPOVGYMQZCAF-GFCCVEGCSA-N	211.305	2.906	30	30	BFEC	
CC(C)CC(=O)OCCC(C)(C)S	90766946	OECQIVOKDHNGNJ-UHFFFAOYSA-N	204.335	2.674	30	30	BFEC	
C=CC[C@H]1CC(=O)N(c2ccc(C)c(F)c2)C1=O	104855	ULGFADPJTMMPLL-JTQLQIEISA-N	247.269	2.590	30	30	BFEC	
Cc1ccccc1NN=Cc1cccnc1	709926983	GDMKOCOXYTXOAP-UHFFFAOYSA-N	211.268	2.836	30	30	BFEC	
N#Cc1c(F)cccc1NCCc1ccccn1	139136	YVRWCTBZWMJROU-UHFFFAOYSA-N	241.269	2.747	30	30	BFEC	
FC(F)=C(F)C(F)(F)[C@]1(F)OC1(F)F	100063255	ZHOFEJCLMUIOIW-BYPYZUCNSA-N	228.038	2.988	30	30	BFEC	
CN/C(=N/c1cccc(Cl)c1)SC	18058338	KTCBIOZDBIFEMI-UHFFFAOYSA-N	214.721	2.910	30	30	BFEC	
CC[C@H]1CC(=O)/C(=C/c2ccccc2)O1	39100759	GTVBAXHUSAOJLM-LFTLCWSBSA-N	202.253	2.796	30	30	BFEC	
CCC(=O)O[C@H](C#N)c1cccc(C)c1	106881100	MRALCGROAWRBLS-LLVKDONJSA-N	203.241	2.513	30	30	BFEC	
CN(C)/C=C/C=C/C(=O)c1cccs1	63591206	JJFZLVQKXFOMMS-PHQNLGIASA-N	207.298	2.562	30	30	BFEC	
C=C(C)NC(=O)c1cc(Cl)c(N)c(Cl)c1	585666824	NKJAVQDNQBNJPC-UHFFFAOYSA-N	245.109	2.839	30	30	BFEC	
C#CCN(C)[C@H](C)Cc1ccc(CC)cc1	39101811	LDTCAFAHWAILRN-CYBMUJFWSA-N	215.340	2.745	30	30	BFEC	
C=CCCCC(=O)COc1ccccc1	70593550	KQIAYSJRIPXNEU-UHFFFAOYSA-N	204.269	2.991	30	30	BFEC	
O/N=C/Nc1ncc(C(F)(F)F)cc1Cl	11535636	VBCKBOKOFRUDDY-UHFFFAOYSA-N	239.584	2.583	30	30	BFEC	
CC1(C)O[C@H]1CCC1=CC[C@H](C=O)CC1	5762680	QDEJSRGRUBKYGP-RYUDHWBXSA-N	208.301	2.869	30	30	BFEC	
COc1ccc(C#Cc2ccc(C#N)cc2)cc1	39320010	JZBSHULPFLMTGB-UHFFFAOYSA-N	233.270	2.967	30	30	BFEC	
CCCCCCCCC(=O)OC[C@H]1CO1	115997524	DJTYNOVDSWHTJM-LLVKDONJSA-N	214.305	2.679	30	30	BFEC	
N#Cc1ccc(Cn2ncc3cc(N)ccc32)cc1	8699768	JIZLPQGHKWANNI-UHFFFAOYSA-N	248.289	2.538	30	30	BFEC	
CC(C)(C)N/N=C(/S)Nc1cccc(F)c1	13659102	MJUSVAAVXBETHH-UHFFFAOYSA-N	241.335	2.827	30	30	BFEC	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@H](O)[C@H]12	105258066	PDEJECFRCJOMEN-VZOKJURISA-N	248.322	2.522	30	30	BFEC	
C#CC[C@H]1CCCN(C(=O)OC(C)(C)C)C1	95762394	VLUVPDOYZOOUBD-NSHDSACASA-N	223.316	2.657	30	30	BFEC	
N#Cc1cccc(C#Cc2ccccc2)c1	2245483	GDWRKTTYUZRBEW-UHFFFAOYSA-N	203.244	2.958	30	30	BFEC	
CCC[C@]1(C#CC(O)(CC)CC)O[C@@H]1CC	223748788	KJSZOQPSKFEFIG-TZMCWYRMSA-N	224.344	2.889	30	30	BFEC	
CC(C)(C)OC(=O)N1C[C@H](C=O)CCC1(C)C	306315140	GPONZEYPJDZZSL-SNVBAGLBSA-N	241.331	2.611	30	30	BFEC	
Cc1cc(C)c(C#N)c(OC2CCC2)n1	50520434	NUNCOGJOTGVDSX-UHFFFAOYSA-N	202.257	2.501	30	30	BFEC	in-vitro
COC(=O)c1c(N=[N+]=[N-])n(C)c2ccccc12	1535639582	QRLDRSYTPNKVSI-UHFFFAOYSA-N	230.227	2.907	30	30	BFEC	
N#Cc1cc(Oc2cccc(F)c2)ccn1	61815333	RJPWZVMWPAHYJS-UHFFFAOYSA-N	214.199	2.885	30	30	BFEC	
CCC(=NO)c1ccccc1OC(F)F	379614084	XJXZDQNJNZGBPN-UHFFFAOYSA-N	215.199	2.876	30	30	BFEC	
C/C(Cc1nc2ccccc2s1)=N\O	45236476	JFXFCWQZCPUECK-KPKJPENVSA-N	206.270	2.689	30	30	BFEC	
N#Cc1c(Cl)cccc1N1CCCC1	139151	NPMKXWZWYDSBOE-UHFFFAOYSA-N	206.676	2.812	30	30	BFEC	
C[C@H]1CCc2cc(C#N)c(Cl)nc2C1	49813637	KERAUNQSFCASHP-ZETCQYMHSA-N	206.676	2.731	30	30	BFEC	
Cc1cc(C)c(C#N)c(C#C[Si](C)(C)C)n1	196315530	CFYFOVJCOYYYBX-UHFFFAOYSA-N	228.371	2.799	30	30	BFEC	
N#CCC=NOCc1ccc(Cl)cc1	382172094	WJMWSQDLLCUMRP-UHFFFAOYSA-N	208.648	2.756	30	30	BFEC	
CC(C)(C)OC(=O)N1CCCC[C@H]1CS	84303435	NERJSVIYENUNCT-VIFPVBQESA-N	231.361	2.706	30	30	BFEC	
Cc1cccc(Nc2ncncc2C#N)c1C	68715	VSZSZIFCSFNAEP-UHFFFAOYSA-N	224.267	2.709	30	30	BFEC	
C/C(=N\Nc1ccc(Cl)cc1Cl)C(=O)O	22013107	WQURFSOMJIGJOV-LFYBBSHMSA-N	247.081	2.866	30	30	BFEC	
C/N=C(/S)N1CCc2sccc2[C@H]1C	13658561	DLMYFGHRWKOMJY-SSDOTTSWSA-N	226.370	2.583	30	30	BFEC	
Cc1ccccc1N/C(=N\O)c1cccnc1	18085810	XESLMLDZBRBXEB-UHFFFAOYSA-N	227.267	2.638	30	30	BFEC	
N#CCc1ccc(Cl)c(Cl)c1O	238718830	NLKWQRRULCHRGQ-UHFFFAOYSA-N	202.040	2.765	30	30	BFEC	
C#C[C@@]1(O)CCCC[C@H]1N[C@@H](C)c1ccccc1	725712305	ZGSKISFUXLYAST-NUEKZKHPSA-N	243.350	2.644	30	30	BFEC	
N/N=C1\C[C@@H](c2ccccc2)Oc2ccccc21	5955745	LTYOJFOTFBGRPP-XOAFGZPJSA-N	238.290	2.873	30	30	BFEC	
CN(C)C=CC(=O)C=Cc1ccc(Cl)cc1	2265233879	QUKRUPURRGVIDX-UHFFFAOYSA-N	235.714	2.998	30	30	BFEC	
CN(C)/C=C1\CCCc2ccccc2C1=O	69275	MVQFCMRATNPGQC-ZRDIBKRKSA-N	215.296	2.651	30	30	BFEC	
C=C(C)C(=O)OC(OC(=O)C(=C)C)C(C)(C)C	34257464	GCVNGELDDICMBH-UHFFFAOYSA-N	240.299	2.597	30	30	BFEC	
CCCCCCC[C@@H](CC(=O)O)C(=O)O	2578894	XEMGZCWREZSLND-VIFPVBQESA-N	216.277	2.522	30	30	BFEC	
C/C=C/C(=O)C1=C(C)C=CC(=O)C1(C)C	144143245	FTIUWPNZNJNERP-AATRIKPKSA-N	204.269	2.613	30	30	BFEC	
O/N=C(/Cl)c1cccc(Br)c1	145287469	PYTGMMRJSZMTOA-JXMROGBWSA-N	234.480	2.824	30	30	BFEC	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@H](O)[C@@H]12	206166030	PDEJECFRCJOMEN-CCCWWJQISA-N	248.322	2.522	30	30	BFEC	
CON=CCC(=O)c1cc(-c2ccccc2)no1	2265276899	NRQIZPSOLMEXHC-UHFFFAOYSA-N	244.250	2.547	30	30	BFEC	
N#Cc1cnn2c(C=Cc3ccccc3)ccnc12	2265270027	ZITRGYAJUWLPBM-UHFFFAOYSA-N	246.273	2.771	30	30	BFEC	
C#Cc1ccc(O[C@H]2CCCCO2)cc1	96346680	YYHAIPWLSCABJG-ZDUSSCGKSA-N	202.253	2.573	30	30	BFEC	
CCCCCCCCCC1=NCCN1CCO	100301194	SCBMJZZCHOUEQV-UHFFFAOYSA-N	240.391	2.834	30	30	BFEC	
N#Cc1cc2c(Br)ccnc2s1	260648681	USGVGYHOJVJJKI-UHFFFAOYSA-N	239.097	2.930	30	30	BFEC	
CC1=C(OC(=O)/C=C/c2ccccc2)C(=O)CC1	141683	CCHMUADOWXCNNH-CSKARUKUSA-N	242.274	2.880	30	30	BFEC	
CC(=C\c1cccc([N+](=O)[O-])c1)/C(C)=N/O	4697274	YGLWDQMGIGSIBG-CPQOCIIQSA-N	220.228	2.848	30	30	BFEC	
CCC#Cc1cncc(Br)c1	205460082	XAESZEXHBBYLTA-UHFFFAOYSA-N	210.074	2.606	30	30	BFEC	
N#C[C@@H](C(=O)c1cccnc1)c1ccc(F)cc1	37345524	WWTKUNJFMPCBIG-CYBMUJFWSA-N	240.237	2.711	30	30	BFEC	
CCOC(=O)C#Cc1ccc(C(C)(C)C)cc1	21987098	SDPWUYVOUYSPMU-UHFFFAOYSA-N	230.307	2.899	30	30	BFEC	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC[C@H]2C#N	725376822	FCDGZQGBOMGVBN-HBNTYKKESA-N	236.315	2.546	30	30	BFEC	
CCN(C(=S)C#N)c1ccc(C)cc1	39124892	XPBVFTNHXNXYGS-UHFFFAOYSA-N	204.298	2.672	30	30	BFEC	
CC(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1	198095327	VOWCJMHHUBKRHF-UHFFFAOYSA-N	247.147	2.504	30	30	BFEC	in-vitro
CC[C@H](C)c1ccccc1OC[C@H]1CO1	19423427	WAPRZVXVTPSWEB-WDEREUQCSA-N	206.285	2.978	30	30	BFEC	
C#CC(O)(c1ccc(F)cc1)c1ccc(F)cc1	39953763	YNCDJMPHQPGFDQ-UHFFFAOYSA-N	244.240	2.834	30	30	BFEC	
C[C@H](OC(=O)C[C@]1(C)CO1)c1cccs1	2265352295	ZUAOTSPYWTXNAG-GZMMTYOYSA-N	226.297	2.531	30	30	BFEC	
CC(C)(C)[C@](C)(O)C#Cc1ccccc1	1508164	FNOTWYZKEJTYEO-CQSZACIVSA-N	202.297	2.835	30	30	BFEC	
CC1=Cc2ccc3c(c2C(=O)C1=O)CCCC3	197163881	GOZXOCWRSDXOMM-UHFFFAOYSA-N	226.275	2.734	30	30	BFEC	
COc1ccc(N=NC(C)(C#N)C#N)cc1	256787861	YYJWRDXPMLLJFY-UHFFFAOYSA-N	214.228	2.585	30	30	BFEC	
CC(C)Cc1ccc([C@H](C)/C(N)=N/O)cc1	4390629	GPHQCZSAEHQGBB-JTQLQIEISA-N	220.316	2.735	30	30	BFEC	
O=CC(Cl)(Cl)C=C(Cl)Cl	5112581	FGVHWPSXFYOXKX-UHFFFAOYSA-N	207.871	2.678	30	30	BFEC	
CC[C@@H](C)c1ccccc1OC[C@H]1CO1	19423425	WAPRZVXVTPSWEB-GHMZBOCLSA-N	206.285	2.978	30	30	BFEC	
CC(C)(C)/[N+]([O-])=C/c1c(F)cccc1F	147542001	FYMHFBOVJARKMX-AUWJEWJLSA-N	213.227	2.693	30	30	BFEC	
C[C@H](C#N)C1CCN(C(=O)OC(C)(C)C)CC1	148941383	UKXMZNNVFSPOMA-SNVBAGLBSA-N	238.331	2.793	30	30	BFEC	
C[C@@H]1C(=O)C([N+]#N)=C(O)C12CCCCC2	607716989	CYQXCNVLKRRWOY-SSDOTTSWSA-O	207.253	2.778	30	30	BFEC	
CCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O	2568354	KCYQMQGPYWZZNJ-JARNTUPDSA-N	228.288	2.689	30	30	BFEC	
N#Cc1cccc(C#N)c1Oc1ccc(N)cc1	142197	DBKGQNIJZACCGX-UHFFFAOYSA-N	235.246	2.804	30	30	BFEC	
COC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1	49831613	XURZHUOKWKYITK-SSDOTTSWSA-N	244.077	2.774	30	30	BFEC	
O=C(C1=Cc2ccccc2C1)C(F)(F)F	34493959	BOBDUCSFDOHQBT-UHFFFAOYSA-N	212.170	2.758	30	30	BFEC	
Cc1cc(Br)c(C#N)s1	82381903	WONRKQFJBPVWRL-UHFFFAOYSA-N	202.076	2.691	30	30	BFEC	in-vitro
C=C[C@](C)(CC[C@@H]1O[C@]1(C)CC)OC(C)=O	5924080	ZQIIAKHOIHRGSM-YNEHKIRRSA-N	226.316	2.842	30	30	BFEC	
C=CCNc1nc2ccccc2nc1NCC=C	13281923	QTILQMJCFYQOKH-UHFFFAOYSA-N	240.310	2.826	30	30	BFEC	
COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F	22062612	CGSQBDQXCKRZQT-UHFFFAOYSA-N	249.123	2.971	30	30	BFEC	in-vitro
CC(=NO)c1ccc(OCc2cccnc2)cc1	310393486	QPEKYMOYDZAFJD-UHFFFAOYSA-N	242.278	2.859	30	30	BFEC	
C#CC12CCC(CC1)N2C(=O)OC(C)(C)C	722768024	SVBWRVMMLNUNLT-UHFFFAOYSA-N	221.300	2.552	30	30	BFEC	
C=C1[C@H]2C[C@@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1O	85757929	LEEZDPXWPYCRRM-JLNYLFASSA-N	238.371	2.891	30	30	BFEC	biogenic
CC(C)(C)C(=O)/C(C#N)=N/Nc1ccc(F)cc1	168769	NWRFXAUQPKPZJN-GZTJUZNOSA-N	247.273	2.732	30	30	BFEC	
COc1ccc2c(c1)CCC[C@@]2(C#N)CC#N	4377848	OFJAERZUAKCUFU-AWEZNQCLSA-N	226.279	2.707	30	30	BFEC	
CCCC(=O)OCC[C@@H](S)CCC	14589059	TZNJKOLXWHXDAF-VIFPVBQESA-N	204.335	2.818	30	30	BFEC	endogenous,in-man
N#CCNc1ccc(C(F)(F)F)cc1	20046280	DGHUIZKWEQEOTN-UHFFFAOYSA-N	200.163	2.641	30	30	BFEC	
CCC/C(Cl)=N/OC(=O)N(CC)CC	95831679	NHCLJLUJYIGMNC-FLIBITNWSA-N	220.700	2.817	30	30	BFEC	
Cc1ccc(/N=C2\NCCS2)cc1C	12368476	UPHKWEYWKNYZKK-UHFFFAOYSA-N	206.314	2.627	30	30	BFEC	
CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O	100235853	UEEJDIUOCUCVHN-CMPLNLGQSA-N	210.317	2.709	30	30	BFEC	in-vitro,metabolite
N#C[C@@H]1Cc2cccc(Br)c21	60121234	XJLOZQFHCDKJSP-ZETCQYMHSA-N	208.058	2.612	30	30	BFEC	
C=C(C)COCCNc1ccc(C(C)=O)cc1	95883504	HDQDGKRSYXOSCN-UHFFFAOYSA-N	233.311	2.894	30	30	BFEC	
C/C(=N\O)c1ccc(F)cc1Br	115920914	VHDKNVWDQMOEMW-VZUCSPMQSA-N	232.052	2.786	30	30	BFEC	
N#CC1(c2c(F)cccc2F)CC2(COC2)C1	2248955002	OOJAPTOXWUIJIR-UHFFFAOYSA-N	235.233	2.537	30	30	BFEC	
Cc1cc2c(cc1O)[C@@](C)(O)C(=O)C=C2C(C)C	6070419	JLCJSBOHWRDWQW-OAHLLOKOSA-N	246.306	2.530	30	30	BFEC	endogenous,in-man
FC(F)(F)C#CC(F)(F)C(F)(F)F	116112223	WDTCMFNXBZHCPK-UHFFFAOYSA-N	212.039	2.750	30	30	BFEC	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](O)[C@@H]12	33953356	PDEJECFRCJOMEN-KOKKXWLYSA-N	248.322	2.522	30	30	BFEC	
CCCCCC[C@H](C)OC(=O)CS	31879332	ULKCVDYSSGJDNH-VIFPVBQESA-N	204.335	2.818	30	30	BFEC	
C=C(C)c1[nH]c(CCC)nc1C(=O)OCC	39040341	IEJYWOUUSSOSKC-UHFFFAOYSA-N	222.288	2.572	30	30	BFEC	in-vitro
O=C(/C(Cl)=N\O)c1ccccc1Cl	100197908	ZTHSOZBDQQOZPB-DHZHZOJOSA-N	218.039	2.549	30	30	BFEC	
C[C@@H](OC(=O)C[C@]1(C)CO1)c1cccs1	2265352298	ZUAOTSPYWTXNAG-LDYMZIIASA-N	226.297	2.531	30	30	BFEC	
C[C@@H](Oc1ccc(Cl)cc1Cl)/C(N)=N/O	4391737	KCEKHBDQRWJTKG-RXMQYKEDSA-N	249.097	2.507	30	30	BFEC	
O=C[C@H]1C=Cc2ccc(Cl)c(Cl)c2N1	1565503803	DIQIXIZZFRRKPU-SSDOTTSWSA-N	228.078	3.000	30	30	BFEC	
N#C/C(=N\Nc1ccc(F)cc1)c1ccccn1	4371345	TXFASQRLPRLJBM-QGOAFFKASA-N	240.241	2.560	30	30	BFEC	
C/C(=N\O)C(C)(C)Nc1ccc(F)cc1	15923242	VJYKADKKMMVWFW-RIYZIHGNSA-N	210.252	2.866	30	30	BFEC	
C[C@@H](CS)Cn1cnc2ccccc21	77867041	XOJZGXHZPBBRTB-SECBINFHSA-N	206.314	2.602	30	30	BFEC	
C/C(N=O)=N/Nc1nc2ccccc2s1	137798607	ZFSFHAGITKKLTE-WDZFZDKYSA-N	220.257	2.808	30	30	BFEC	
C[Si](C)(C)C#Cc1cc(N)ccc1F	196163113	UACQHSQWXWUFLT-UHFFFAOYSA-N	207.324	2.637	30	30	BFEC	
CC(=O)OC1=CC(=O)C[C@H](c2ccc(C)cc2)C1	107894	LSLDLMBNQPWZFY-ZDUSSCGKSA-N	244.290	2.889	30	30	BFEC	
N/N=C(\C=C\c1ccccc1)c1ccccc1O	95934786	AVMGXXCTNFBLOD-PKAMWHFSSA-N	238.290	2.768	30	30	BFEC	
C=CCC(F)(F)CNCc1ccccc1	144130567	IXADHIXWHKBMDD-UHFFFAOYSA-N	211.255	2.988	30	30	BFEC	
N#Cc1c(Cl)cccc1N1CCC(C#N)CC1	142930	CZSNNAVNSQUKQR-UHFFFAOYSA-N	245.713	2.952	30	30	BFEC	
O/N=C1\CCOc2ccc3ccccc3c21	145389	VJMREEHQQHXSGS-SDNWHVSQSA-N	213.236	2.801	30	30	BFEC	
C/C=N/OCc1c(F)c(F)c(F)c(F)c1F	5412904	AKDRYEADQPNLOH-RSSMCMFDSA-N	239.143	2.904	30	30	BFEC	
C[Si](C)(C)C#Cc1c[nH]c2ncnc(Cl)c12	195852526	LUEXWAYNAPWKRW-UHFFFAOYSA-N	249.777	2.840	30	30	BFEC	
C[C@H](CS)Cn1cnc2ccccc21	77867035	XOJZGXHZPBBRTB-VIFPVBQESA-N	206.314	2.602	30	30	BFEC	
CC1(C)CS/C(=N\c2ccc(F)cc2)N1	4697643	YMFYYGWWLIXRNL-UHFFFAOYSA-N	224.304	2.928	30	30	BFEC	
ON=Cc1ccc(Cl)cc1Br	307796058	NWMKYECGIPELDL-UHFFFAOYSA-N	234.480	2.911	30	30	BFEC	
CCCC[C@H](CC)C(=O)OCCS	5822052	GLZUYMAJJWRTGR-VIFPVBQESA-N	204.335	2.676	30	30	BFEC	
CC(=S)OC[C@@H](C)[C@H]1CC=C(C)C(=O)C1	141648281	YNTLRQDJSRROII-KOLCDFICSA-N	226.341	2.912	30	30	BFEC	
CCCn1cc(Oc2ccccc2C#N)cn1	228072809	KSAFCYPERQKLDZ-UHFFFAOYSA-N	227.267	2.957	30	30	BFEC	
CC(C)(C)OC(=O)N1CC[C@H](C=O)CC1(C)C	585671422	DFPDKOJBCGFPML-JTQLQIEISA-N	241.331	2.611	30	30	BFEC	
C=Cc1cc(C#N)ccc1Br	1536071498	VXDGDDRXFFMMEO-UHFFFAOYSA-N	208.058	2.964	30	30	BFEC	
N#Cc1c(Br)ccc(N)c1Cl	260447998	RRSDWHHAKXYCCE-UHFFFAOYSA-N	231.480	2.556	30	30	BFEC	
Cc1ccc(NC(=S)/N=C/N(C)C)c(C)c1	4300148	LQYAPABYRHHFGW-MDWZMJQESA-N	235.356	2.590	30	30	BFEC	
N#Cc1ccc(Br)c2[nH]ccc12	89204647	SXFQLUABASHALO-UHFFFAOYSA-N	221.057	2.802	30	30	BFEC	
CC(=O)C(=NNc1ccc(C(C)C)cc1)C(C)=O	137409	HHZAKBRUHVIJMJ-UHFFFAOYSA-N	246.310	2.756	30	30	BFEC	
N#C[C@H](C(=O)O)c1ccc(Cl)c(Cl)c1	49821561	VQOFJNONRKFLML-LURJTMIESA-N	230.050	2.685	30	30	BFEC	
C[C@@H]1CCCN(Cc2cccc(C#N)c2)C1	15042360	ATJFPTKDRKRDAH-GFCCVEGCSA-N	214.312	2.790	30	30	BFEC	
C[C@H]1CCCN(Cc2cccc(C#N)c2)C1	15042363	ATJFPTKDRKRDAH-LBPRGKRZSA-N	214.312	2.790	30	30	BFEC	
CS/C(=N\C(C)(C)C)NCC1CC1	4376430	QDGBEWKKLYCPAA-UHFFFAOYSA-N	200.351	2.504	30	30	BFEC	
CCCC(=O)OCC[C@H](S)CCC	14589058	TZNJKOLXWHXDAF-SECBINFHSA-N	204.335	2.818	30	30	BFEC	endogenous,in-man
SCc1ccc(Br)s1	77302409	HUMCNWSCYYXVKU-UHFFFAOYSA-N	209.133	2.940	30	30	BFEC	
C=CCC[C@H](C)NCCc1ccccn1	96034260	JOYJMKIXSZAKQW-LBPRGKRZSA-N	204.317	2.568	30	30	BFEC	
CCCCCc1ccc(/C(N)=N/O)cc1	4299647	PZSFSFDZODAZMT-UHFFFAOYSA-N	206.289	2.514	30	30	BFEC	
C/C(=N\O)c1cc2cc([N+](=O)[O-])ccc2o1	150890	KKMUQPHMNUHMAA-IZZDOVSWSA-N	220.184	2.539	30	30	BFEC	
N#Cc1nccnc1Sc1cccs1	168022	FDCILRHOBJFHCZ-UHFFFAOYSA-N	219.294	2.561	30	30	BFEC	
CN/N=C(/S)Nc1cccc(C(F)(F)F)c1	13659053	UUQJFHALMSTMEV-UHFFFAOYSA-N	249.261	2.538	30	30	BFEC	
CC1=C(C)CSC(C(=O)C(F)F)=C1	33947979	VPVSRVSLIBJPKZ-UHFFFAOYSA-N	204.241	2.788	30	30	BFEC	
CN(C)C=NC(=S)Nc1ccc(Cl)cc1	254289911	RHZZAPBYVAKUFY-UHFFFAOYSA-N	241.747	2.627	30	30	BFEC	
CC(C)(C)OC(=O)NCc1cccc(C#N)c1	51668058	NPPAYBVYRFLZMY-UHFFFAOYSA-N	232.283	2.583	30	30	BFEC	
C=C(C)[C@@H]1CCC2=COC=CC3=C2[C@H]1OC3=O	14695970	WQBPKDLBMOJPGG-GWCFXTLKSA-N	230.263	2.622	30	30	BFEC	biogenic
C[C@@H](S)[C@H]1CCN(C(=O)OC(C)(C)C)C1	757162328	GCTVQJRCBCSFPN-BDAKNGLRSA-N	231.361	2.562	30	30	BFEC	
CC[C@H](C)c1ccccc1OC[C@@H]1CO1	19423423	WAPRZVXVTPSWEB-QWRGUYRKSA-N	206.285	2.978	30	30	BFEC	
CC1=C(C)C(=O)c2c(ccn2C(C)C)C1=O	39097925	OKGLQTSWNLJVES-UHFFFAOYSA-N	217.268	2.784	30	30	BFEC	
N#Cc1ccnc(NC2CCCCC2)c1	19504487	ISFJSWYTLLLAJB-UHFFFAOYSA-N	201.273	2.698	30	30	BFEC	
COc1ccc(OC)c2c1C=C(C(C)=O)CC2	34624079	YNXGVXBSQAEVTO-UHFFFAOYSA-N	232.279	2.622	30	30	BFEC	
FC(F)[C@@]1(c2ccc(Br)cc2)CO1	723210785	JFJACFFVEKKZKH-VIFPVBQESA-N	249.054	2.940	30	30	BFEC	
C[C@H](CC(=O)OCCS)CC(C)(C)C	6036118	HCIZFLGIBDLOLH-SECBINFHSA-N	218.362	2.922	30	30	BFEC	
C[C@@H]1Cc2sc(N)c(C#N)c2[C@@H](C)C1	82857238	CLDWILBRYDRQFF-BQBZGAKWSA-N	206.314	2.888	30	30	BFEC	
N#CC1(c2ccccc2C2(C#N)CC2)CC1	88309	OLYSTNNPFFJZJG-UHFFFAOYSA-N	208.264	2.797	30	30	BFEC	
O=CCCc1ccc(F)c(Br)c1	34285066	KAMCZLXCSXPCDM-UHFFFAOYSA-N	231.064	2.720	30	30	BFEC	
COc1ccc2ccccc2c1C=NO	252364682	VHXRWOTZOBRMJG-UHFFFAOYSA-N	201.225	2.657	30	30	BFEC	
CCCC(=CC(=O)CC1OCCO1)CCC	2002544	OLXZYZHHDDGGQC-UHFFFAOYSA-N	226.316	2.845	30	30	BFEC	
N#Cc1ccc([C@@H]2CC(=O)C23CCC3)cc1	700924341	ATGHMNQESOSOBW-LBPRGKRZSA-N	211.264	2.785	30	30	BFEC	
CCOC(=O)[C@H]1O[C@H]1c1ccc(C(C)C)cc1	38171672	ITNKSNPSUNGFLE-STQMWFEESA-N	234.295	2.813	30	30	BFEC	
COC(=O)c1cc2c(C#N)cccc2s1	98181452	FKNBUSAFGFVOEW-UHFFFAOYSA-N	217.249	2.560	30	30	BFEC	
CC(=NO)c1sc(-c2cccnc2)nc1C	254514837	YTEVUTZEIWDRKG-UHFFFAOYSA-N	233.296	2.712	30	30	BFEC	
CCC[C@H](CCCCC=O)C(=O)OCC	604934404	WQWGKDWHNIURFY-LLVKDONJSA-N	214.305	2.725	30	30	BFEC	
Cc1cc(NC(=O)C=NO)ccc1C(C)C	254511891	BEUFMKSVWSASOC-UHFFFAOYSA-N	220.272	2.517	30	30	BFEC	
COc1ccc(Cl)c(C#N)c1Cl	307594301	INURVSSGSKSRHD-UHFFFAOYSA-N	202.040	2.874	30	30	BFEC	
CC1(C)CC(=O)c2c(C#N)sc(C#N)c2C1	4351448	JYHNPSUAHSMKLT-UHFFFAOYSA-N	230.292	2.647	30	30	BFEC	
CN(C)/C=C1\CSc2ccc(F)cc2C1=O	12369207	GDACSVMXEOGHNC-SOFGYWHQSA-N	237.299	2.560	30	30	BFEC	
C[C@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O	113137236	KNAHKZWKTBIESM-QMMMGPOBSA-N	242.274	2.608	30	30	BFEC	
O=C1C(=NO)c2ccccc2N1c1ccccc1	254821147	RQNYRJISJDNUOP-UHFFFAOYSA-N	238.246	2.543	30	30	BFEC	
CON=C(C)[C@H]1C[C@@H]1c1ccc(OC)cc1	385514454	AHVMJMWHTPGUEA-CHWSQXEVSA-N	219.284	2.821	30	30	BFEC	
CCOC(=O)/C(C)=N/Nc1ccc(C)c(C)c1	114464	XXESGPFHPXDACU-SDNWHVSQSA-N	234.299	2.654	30	30	BFEC	
C/C(=N/Nc1ccccc1)c1cccnc1	33717354	PFVJRCXZDDAHRM-PTNGSMBKSA-N	211.268	2.918	30	30	BFEC	
CCC[C@@H](CCCCC=O)C(=O)OCC	604934405	WQWGKDWHNIURFY-NSHDSACASA-N	214.305	2.725	30	30	BFEC	
N#Cc1cccnc1[C@H](C#N)c1ccc(F)cc1	238790268	FMGMNBHYZSWUPL-CYBMUJFWSA-N	237.237	2.748	30	30	BFEC	
CON=C(C)[C@@H]1C[C@H]1c1ccc(OC)cc1	385514459	AHVMJMWHTPGUEA-STQMWFEESA-N	219.284	2.821	30	30	BFEC	
CCB1O[C@@H](c2ccccc2)[C@](C)(C(C)=O)O1	195779990	AEWDKVDCNPVXMN-STQMWFEESA-N	232.088	2.630	30	30	BFEC	
Clc1cccc(Cl)c1/N=C1/NCCO1	13835972	LZQLXSNYZUENIF-UHFFFAOYSA-N	231.082	2.601	30	30	BFEC	in-man
N#Cc1ccc(-n2ccc3cccnc32)cc1	66326001	PINRRCFXMRVJBZ-UHFFFAOYSA-N	219.247	2.897	30	30	BFEC	
N#CCC(=O)c1cccc(C(F)(F)F)c1F	75903713	UXSVEKQUMMAFPA-UHFFFAOYSA-N	231.148	2.941	30	30	BFEC	
N#C[C@@H]1CN(Cc2ccccc2)CC12CCC2	299805437	OGGUKHNMUMQBLY-CQSZACIVSA-N	226.323	2.812	30	30	BFEC	
CC(C)(C)[S@@](=O)/N=C/c1cc(F)ccc1F	309153300	LLUKQQYCLSLLMV-SNQWNFELSA-N	245.294	2.846	30	30	BFEC	
N#C[C@H](C(=O)c1cccnc1)c1ccc(F)cc1	37345522	WWTKUNJFMPCBIG-ZDUSSCGKSA-N	240.237	2.711	30	30	BFEC	
C/C=C/C=N/[S@@](=O)c1ccc(C)cc1	38997061	VIPVWGXOWWXGIC-SKKJWQGMSA-N	207.298	2.665	30	30	BFEC	
CSC(=CC(=O)c1nccs1)SC	108651	QNEGVDRBKNQPKJ-UHFFFAOYSA-N	231.367	2.893	30	30	BFEC	
CO/C(SC)=C1\Cc2ccccc2C1=O	201129499	YGWCZZFYAWJGFH-BENRWUELSA-N	220.293	2.646	30	30	BFEC	
Cc1cccc(C)c1NC(=S)N=CN(C)C	254393689	RCEUKHCFPMGACT-UHFFFAOYSA-N	235.356	2.590	30	30	BFEC	
CSc1sc(C#N)c2c1[C@H](O)CCC2	125505	OWFFHXLCUONEAM-SSDOTTSWSA-N	225.338	2.711	30	30	BFEC	
N#CC1(c2ccc3c(c2)OCCO3)CCCC1	36924942	JGSMIVURYKEKIM-UHFFFAOYSA-N	229.279	2.793	30	30	BFEC	
C[C@H]1Cc2sc(N)c(C#N)c2[C@H](C)C1	82857237	CLDWILBRYDRQFF-RNFRBKRXSA-N	206.314	2.888	30	30	BFEC	
O=C1CCCC(=NNc2ccc(F)cc2)C1	242538980	JKGMYVMJGKGJDF-UHFFFAOYSA-N	220.247	2.737	30	30	BFEC	
C[C@H]1C[C@@H](/N=C2/NCCS2)CC(C)(C)C1	13658957	CCPFNSMVVHWHSC-VHSXEESVSA-N	226.389	2.894	30	30	BFEC	
CC1(C)OB(/C=C/[C@@H]2CCCOC2)OC1(C)C	306892056	XDPAJSVUOGAFPI-AEZGRPFRSA-N	238.136	2.601	30	30	BFEC	
N#Cc1cccc(-c2ccc(CO)cc2)c1	1257840	RSMLYPHTRPZNFJ-UHFFFAOYSA-N	209.248	2.718	30	30	BFEC	
CCCCCCCC[C@@H](CC(=O)O)C(=O)O	2510057	FPOGSOBFOIGXPR-JTQLQIEISA-N	230.304	2.913	30	30	BFEC	
CC[C@](C#N)(CCN(C)C)c1ccccc1	31622801	FUTYMWBLUNRHIR-CQSZACIVSA-N	216.328	2.810	30	30	BFEC	
N#Cc1sc(Br)cc1F	514260867	KBSSLDUELNSJRE-UHFFFAOYSA-N	206.039	2.521	30	30	BFEC	
CSc1sc(C#N)c2c1[C@@H](O)CCC2	125508	OWFFHXLCUONEAM-ZETCQYMHSA-N	225.338	2.711	30	30	BFEC	
CCCCCCCC[C@H](O)CCC(=O)O	59724685	UZNDHCZORMBARB-NSHDSACASA-N	216.321	2.963	30	30	BFEC	in-vitro
C#C[C@@H](OC(=O)CCC)C1CCCCC1	2020677	GOBXATJYRZJYRP-GFCCVEGCSA-N	208.301	2.912	30	30	BFEC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CS	84303430	NERJSVIYENUNCT-SECBINFHSA-N	231.361	2.706	30	30	BFEC	
CN(C)C=CC(=O)c1ccc(-n2cccc2)cc1	2265270004	PLNVOJGOVGGOPS-UHFFFAOYSA-N	240.306	2.735	30	30	BFEC	
CC1(C)O[C@H]1CCC1=CC[C@@H](C=O)CC1	5762681	QDEJSRGRUBKYGP-NEPJUHHUSA-N	208.301	2.869	30	30	BFEC	
CCCCCCC[C@H](O)C1=C[C@@H](C)OC1=O	14261719	YUMHJXLSSASJGN-PWSUYJOCSA-N	226.316	2.580	30	30	BFEC	biogenic
C#Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2	238117504	CBYYJTJLLOOCDN-UHFFFAOYSA-N	243.306	2.966	30	30	BFEC	
CC(C)Sc1ccc(C#N)cc1[N+](=O)[O-]	171413	AWIBFBLGCUMDIB-UHFFFAOYSA-N	222.269	2.967	30	30	BFEC	
CC(=S)OC[C@H](C)[C@H]1CC=C(C)C(=O)C1	141647893	YNTLRQDJSRROII-ONGXEEELSA-N	226.341	2.912	30	30	BFEC	
C=CC[C@H](C(=O)OCC)c1ccccc1	39368669	UVIIDCMCSMXQGO-LBPRGKRZSA-N	204.269	2.909	30	30	BFEC	
Cc1cc(Cl)c(C#N)nc1Br	2265381465	IYPNVRYVWCGLNM-UHFFFAOYSA-N	231.480	2.678	30	30	BFEC	
C/C(=N\OC(=O)c1cccc(F)c1)c1cc[nH]c1	12339301	LOPVTADECJHEIP-CXUHLZMHSA-N	246.241	2.735	30	30	BFEC	
Cc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1	12368759	WIELHDYZYSNKGH-UVTDQMKNSA-N	227.307	2.631	30	30	BFEC	
Cc1cccc(C)c1NC(=O)/N=C1\CCCN1C	12409258	PAXRPWSXCPTPCA-NTCAYCPXSA-N	245.326	2.959	30	30	BFEC	in-man
C=CC[C@@H](OC(C)=O)c1cccc(OC)c1	21990235	KFIKGUVDOCFSRD-CYBMUJFWSA-N	220.268	2.876	30	30	BFEC	
CN(C)/C=C/C(=O)c1cccc(Cl)c1F	143012	KEPVCOAGSNBCGG-VOTSOKGWSA-N	227.666	2.737	30	30	BFEC	
CCCCCCC[C@@H](O)C1=C[C@H](C)OC1=O	14261721	YUMHJXLSSASJGN-CMPLNLGQSA-N	226.316	2.580	30	30	BFEC	biogenic
CC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C	5457037	OBHGOXFSRVNKBS-AATRIKPKSA-N	206.285	2.837	30	30	BFEC	in-vitro,metabolite
CCOC(=O)[C@@H]1O[C@H]1c1ccc(C(C)C)cc1	38171673	ITNKSNPSUNGFLE-QWHCGFSZSA-N	234.295	2.813	30	30	BFEC	
COc1ccc(-c2[nH]nc(SC)c2C#N)cc1	95657	NNGOZRFRERVJSV-UHFFFAOYSA-N	245.307	2.679	30	30	BFEC	
C=C[C@](C)(CC[C@H]1O[C@@]1(C)CC)OC(C)=O	5955020	ZQIIAKHOIHRGSM-UPJWGTAASA-N	226.316	2.842	30	30	BFEC	
N#Cc1ccc(-c2ccnc(Cl)n2)cc1	38580098	QYZLKWFYMQFHCV-UHFFFAOYSA-N	215.643	2.669	30	30	BFEC	
CCCCCCCC[C@H](CC(=O)O)C(=O)O	100297913	FPOGSOBFOIGXPR-SNVBAGLBSA-N	230.304	2.913	30	30	BFEC	
C#CCC[C@H]1CCCN1C(=O)OC(C)(C)C	139825591	RFTRBNXOKCYCAI-NSHDSACASA-N	223.316	2.799	30	30	BFEC	
N/N=C(/Nc1ccccc1)c1cc(F)cc(F)c1	42038242	RRXNAOMLRIQIEG-UHFFFAOYSA-N	247.248	2.697	30	30	BFEC	in-vitro
CC1(C)O[C@@H]1CCC1=CC[C@H](C=O)CC1	5765558	QDEJSRGRUBKYGP-NWDGAFQWSA-N	208.301	2.869	30	30	BFEC	
C[C@@H](C#N)C1CCN(C(=O)OC(C)(C)C)CC1	148941177	UKXMZNNVFSPOMA-JTQLQIEISA-N	238.331	2.793	30	30	BFEC	
CCCCCCCCCCN1CC(=O)NC1=O	90132762	HRKFLPRNEULGNH-UHFFFAOYSA-N	240.347	2.679	30	30	BFEC	
CCCC(=O)C1=C(C)CC[C@H](O)C1(C)C	143746919	OYDQIXUXUWXTGY-NSHDSACASA-N	210.317	2.853	30	30	BFEC	
CC1(C)O[C@@H]1CCC1=CCC[C@@H](C=O)C1	5765556	SEDWZYHPNYWAAG-VXGBXAGGSA-N	208.301	2.869	30	30	BFEC	
CC1(C)OB([C@@]2(C)CC(=O)C2(C)C)OC1(C)C	2265384774	WQSAGWSCNIJHIN-ZDUSSCGKSA-N	238.136	2.838	30	30	BFEC	
C/C(=N\O)c1ccc(Br)s1	100384766	GGNDYUAZNCRVDC-XBXARRHUSA-N	220.091	2.709	30	30	BFEC	
CC(C)(C)OC(=O)N(CC=O)C1CCCCC1	114852052	OSMRWYUPMDKOMI-UHFFFAOYSA-N	241.331	2.755	30	30	BFEC	
CN1[C@H]2CC[C@H]1CC(/N=C\c1ccccc1)C2	100243806	AFIQCOMVQVIRPE-BVXCDBHHSA-N	228.339	2.731	30	30	BFEC	
CC(=O)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	14487641	HFRZSVYKDDZRQY-MVIFTORASA-N	208.301	2.629	30	30	BFEC	endogenous,in-man
OCc1cccc(C#Cc2ccccc2)c1	142526209	YOLPZRFRLKMOOQ-UHFFFAOYSA-N	208.260	2.579	30	30	BFEC	
CC(=O)C(=CC=Cc1ccccc1)C(C)=O	2265222007	MNVJZMVQXQFONB-UHFFFAOYSA-N	214.264	2.804	30	30	BFEC	
FC(F)[C@]1(c2ccc(Br)cc2)CO1	723210771	JFJACFFVEKKZKH-SECBINFHSA-N	249.054	2.940	30	30	BFEC	
CC(C)(C)OC(=O)c1ccc(CC#N)cc1	115985796	IQMNGBKFGGNJGF-UHFFFAOYSA-N	217.268	2.708	30	30	BFEC	
C=CCSc1nnc(Br)s1	306245990	AQGPXSWFJKMTSO-UHFFFAOYSA-N	237.147	2.579	30	30	BFEC	
CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	1999466	GOZUADYOHPCXLE-UHFFFAOYSA-N	228.299	2.735	30	30	BFEC	in-man
OCc1ccc(OCC#Cc2ccccc2)cc1	51814557	ITFGNKMKNRATAK-UHFFFAOYSA-N	238.286	2.609	30	30	BFEC	in-vitro
Oc1ccc(/N=C/c2ccccc2)c(O)c1	145830437	QSJGHNVISLATCX-NTEUORMPSA-N	213.236	2.848	30	30	BFEC	
Cc1ccc(-c2nc(C#N)c(Cl)[nH]2)cc1	221204032	YZSMUEDGCRSSDL-UHFFFAOYSA-N	217.659	2.910	30	30	BFEC	
C=C(C)C[C@H](O)C(Cl)(Cl)Cl	5158305	LWWJZSNCITZYEB-YFKPBYRVSA-N	203.496	2.684	30	30	BFEC	
CC(=NO)[C@@H](C)Oc1ccc(Cl)cc1	254834142	SIGNYVMVYQBEHE-MRVPVSSYSA-N	213.664	2.957	30	30	BFEC	
CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C1	2265383623	FXFSSEINFDVURU-UHFFFAOYSA-N	208.110	2.974	30	30	BFEC	
CC1(C)CS/C(=N\c2ccccc2F)N1	4697644	QPBGRVSFTOTINX-UHFFFAOYSA-N	224.304	2.928	30	30	BFEC	
CCCCCCC[C@H](O)C1=C[C@H](C)OC1=O	14261723	YUMHJXLSSASJGN-JQWIXIFHSA-N	226.316	2.580	30	30	BFEC	biogenic
CCCCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1	32168628	AWOJEIWMCLENLY-JSGCOSHPSA-N	234.295	2.644	30	30	BFEC	
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)csc1N	33501091	KXUPJPPYTWTREF-UHFFFAOYSA-N	245.263	2.777	30	30	BFEC	
Cc1ccc(S(=O)(=O)N=C2CCCC2)cc1	39121772	HUGZBNANLQKIKC-UHFFFAOYSA-N	237.324	2.699	30	30	BFEC	
CC(C)(C)OC(=O)N1CC[C@@H](C=O)CC1(C)C	585671423	DFPDKOJBCGFPML-SNVBAGLBSA-N	241.331	2.611	30	30	BFEC	
C=C(C)C(=O)NCN(CCCC)CCCC	33610544	GPSNGXFIOROBMR-UHFFFAOYSA-N	226.364	2.538	30	30	BFEC	
Cc1cc(C)c(CNC[C@H](C)C#N)cc1C	54181193	FABBTNAEXBUTTI-SNVBAGLBSA-N	216.328	2.861	30	30	BFEC	
CCCCCCCC(=O)CCC(=O)O	59545317	KBWRWCSRYCKEOR-UHFFFAOYSA-N	200.278	2.781	30	30	BFEC	
CC(C)(C)OC(=O)N1C[C@@H](C=O)CCC1(C)C	306315138	GPONZEYPJDZZSL-JTQLQIEISA-N	241.331	2.611	30	30	BFEC	
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1C(C)C	32232221	FLQGYNGSFPJLCS-UHFFFAOYSA-N	235.327	2.588	30	30	BFEC	
COc1ccc([C@H]2C[C@@H]2C(C)=NO)cc1	382193041	ZGVGXXXPBAOTHH-VXGBXAGGSA-N	205.257	2.649	30	30	BFEC	
CC(C)(C)CC[C@@H](C=O)NC(=O)OC(C)(C)C	299805581	VWUGDJHCFAEDMX-JTQLQIEISA-N	243.347	2.905	30	30	BFEC	
Cc1ccc(S(=O)(=O)O[C@H](C)C(C)C)cc1	34083419	YFRJBSSHABTVOA-LLVKDONJSA-N	242.340	2.745	30	30	BFEC	
COC(=O)c1c(F)cc(N=[N+]=[N-])cc1F	71372406	KNHGHIOIGRZEIU-UHFFFAOYSA-N	213.143	2.693	30	30	BFEC	in-vitro
C=CC[C@@H]1CC(=O)N(c2ccc(C)c(F)c2)C1=O	100384482	ULGFADPJTMMPLL-SNVBAGLBSA-N	247.269	2.590	30	30	BFEC	
CON=C[C@H](C#N)c1ccc(Cl)cc1	254857502	BGWCMVGFWQHBBW-VIFPVBQESA-N	208.648	2.579	30	30	BFEC	
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	5706824	KCFCNCALMYTQMP-BJEMGHAFSA-N	230.307	2.851	30	30	BFEC	
CC(C)(C)OC(=O)/C=C/c1ccc(C#N)cc1	34444852	ZRSOTKSRUXHKQV-CMDGGOBGSA-N	229.279	2.913	30	30	BFEC	
CC(C)(C)C[C@H](CC=O)NC(=O)OC(C)(C)C	950757419	ASVYJCJXBYNYKQ-JTQLQIEISA-N	243.347	2.905	30	30	BFEC	
CC(=O)ON(C(=O)OC(C)C)c1ccccc1	2038011	ODIGIKRIUKFKHP-UHFFFAOYSA-N	237.255	2.516	30	30	BFEC	
C=C(C)C[C@@H](O)C(Cl)(Cl)Cl	5158309	LWWJZSNCITZYEB-RXMQYKEDSA-N	203.496	2.684	30	30	BFEC	
CC(=O)/C(=C\N(C)C)Sc1ccccc1	100375056	RYLYQNLRAKZUIB-FMIVXFBMSA-N	221.325	2.771	30	30	BFEC	
CS/C(N)=N\N=C(/C)c1cc2ccccc2o1	4300236	VFKZZRMNJLSSTH-RIYZIHGNSA-N	247.323	2.835	30	30	BFEC	
CC1(C)OB(/C=C/[C@H]2CCCOC2)OC1(C)C	306892058	XDPAJSVUOGAFPI-WSKFYRRCSA-N	238.136	2.601	30	30	BFEC	
CCOc1c(Cl)cc(C=NO)cc1OC	250374266	DXECFQXJPSKTDU-UHFFFAOYSA-N	229.663	2.555	30	30	BFEC	
N#C[C@@H](F)Cc1cccc(Br)c1	258833948	JKKMQHCBWKPLLZ-VIFPVBQESA-N	228.064	2.853	30	30	BFEC	
CCNc1nc(N=[N+]=[N-])nc(NC2CCCC2)n1	38636518	ANSCQLLLQHFOLN-UHFFFAOYSA-N	248.294	2.600	30	30	BFEC	
CC1=C(OC(=O)c2cccs2)C(=O)CC1	141674	AMJIBUJJMNKPPK-UHFFFAOYSA-N	222.265	2.542	30	30	BFEC	
CC[C@@](C#N)(C(=O)OC)C1=CCCCCC1	38636632	VYFVOYXLQYHQFL-ZDUSSCGKSA-N	221.300	2.970	30	30	BFEC	
CCc1cc([N+](=O)[O-])cc(CC)c1C#N	21304701	ZFACGVALULRIQT-UHFFFAOYSA-N	204.229	2.591	30	30	BFEC	
C=CC[C@H](OC(C)=O)c1cccc(OC)c1	21990238	KFIKGUVDOCFSRD-ZDUSSCGKSA-N	220.268	2.876	30	30	BFEC	
CCCC[C@@H](O)C#CCc1ccccc1	96328870	XKXMCRAFUPMULN-CQSZACIVSA-N	202.297	2.784	30	30	BFEC	
CC(C)(C)OC(=O)N1CCC[C@@H](S)CC1	231489121	DPLVKMBMIUTPST-SECBINFHSA-N	231.361	2.706	30	30	BFEC	
N/N=C1\C[C@H](c2ccccc2)Oc2ccccc21	5955747	LTYOJFOTFBGRPP-OVGFGYAMSA-N	238.290	2.873	30	30	BFEC	
COc1c(CC#N)ccc2sccc12	215167842	HMOGZGQRWQATHB-UHFFFAOYSA-N	203.266	2.976	30	30	BFEC	
CC(C)Cc1ccc([C@@H](C)/C(N)=N/O)cc1	4390628	GPHQCZSAEHQGBB-SNVBAGLBSA-N	220.316	2.735	30	30	BFEC	
CCOC(=O)C#Cc1ccc(C(F)(F)F)cc1	34511306	QJFRNHSILSPNNS-UHFFFAOYSA-N	242.196	2.620	30	30	BFEC	
C=C1[C@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	15208543	LEEZDPXWPYCRRM-COMQUAJESA-N	238.371	2.891	30	30	BFEC	biogenic,in-vitro
N#Cc1cccnc1NCc1ccc(F)cc1F	50197755	FLQLYQMRZRFNRU-UHFFFAOYSA-N	245.232	2.844	30	30	BFEC	
CCOC(=O)c1cc2cc(Cl)cc(C#N)c2[nH]1	514264995	BQGHRUCZPNLILA-UHFFFAOYSA-N	248.669	2.870	30	30	BFEC	
CSc1nc(C2CC2)nc(C2CC2)c1C#N	95983	AGGPLRCRNNPWOX-UHFFFAOYSA-N	231.324	2.825	30	30	BFEC	
SCc1nnc(-c2ccc(Cl)cc2)o1	57953204	DSJURSDWWXOZPW-UHFFFAOYSA-N	226.688	2.820	30	30	BFEC	
CC(=NOc1nc(C)cc(C)n1)c1ccccc1	254369185	QWEBDNWAXUSOAF-UHFFFAOYSA-N	241.294	2.896	30	30	BFEC	
CCC(C=O)(CC)CNC(=O)OC(C)(C)C	252510308	ZGPCDNRLVKBDNV-UHFFFAOYSA-N	229.320	2.516	30	30	BFEC	
N#Cc1ccccc1-c1cc(N)ccc1F	90568087	LWWQJVQGRUXCRN-UHFFFAOYSA-N	212.227	2.947	30	30	BFEC	
O=C[C@@H]1C=Cc2ccc(Cl)c(Cl)c2N1	1565503806	DIQIXIZZFRRKPU-ZETCQYMHSA-N	228.078	3.000	30	30	BFEC	
C/N=C(/S)N1CCc2sccc2[C@@H]1C	13658558	DLMYFGHRWKOMJY-ZETCQYMHSA-N	226.370	2.583	30	30	BFEC	
N#Cc1c(Cl)nc2cc(Cl)ccn12	74376455	AMSBHCLTVGHASG-UHFFFAOYSA-N	212.039	2.513	30	30	BFEC	in-vitro
N#CC(C#N)c1ccc(Br)cc1	97054171	ZOZOWXUZIYDYRQ-UHFFFAOYSA-N	221.057	2.580	30	30	BFEC	in-vitro
CC(=O)C1=C(OB(F)F)c2ccccc2CC1	195945794	SODMGZUAOBULEU-UHFFFAOYSA-N	236.026	2.873	30	30	BFEC	
C#CC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	95762395	VLUVPDOYZOOUBD-LLVKDONJSA-N	223.316	2.657	30	30	BFEC	
CCCCCC(=O)[C@@H](CCC#N)C(=O)OCC	1504072222	NJNVUBDFPTUJRY-LLVKDONJSA-N	239.315	2.619	30	30	BFEC	
Cc1cc(C(=O)C=CN(C)C)c(C)s1	2265233904	UYKKHDSEKWKGAJ-UHFFFAOYSA-N	209.314	2.623	30	30	BFEC	
N#Cc1coc2cc(Cl)c(Cl)cc2c1=O	200068291	BWBXTNKDGXQQQX-UHFFFAOYSA-N	240.045	2.971	30	30	BFEC	
CC(C)(C)OC(=O)NCc1ccc(CC#N)cc1	238176174	PFULYSZQVYZMTE-UHFFFAOYSA-N	246.310	2.777	30	30	BFEC	
CCc1ccc([C@@H]2CC(=O)C=CO2)cc1	39100769	FIPRDXYZRDTVNU-ZDUSSCGKSA-N	202.253	2.793	30	30	BFEC	
C#Cc1ccc(OC)c(C(F)(F)F)c1	1536136692	MMBULGCYSFSLCF-UHFFFAOYSA-N	200.159	2.695	30	30	BFEC	
CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CC#N	216314262	UNVMXTTUXBOWSJ-MRVPVSSYSA-N	246.257	2.545	30	30	BFEC	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@H]12	238763538	WKKJGHCXVKEJNU-YYFQZIEXSA-N	238.371	2.747	30	30	BFEC	
C=C(C)C[C@H](C)OC(=O)c1ccccc1O	38634868	VBOJHXQVOIZGQO-JTQLQIEISA-N	220.268	2.904	30	30	BFEC	
CCOC(=O)c1c[nH]c(C#N)c1-c1ccccc1	90464150	XLUCRSMGHKJWSF-UHFFFAOYSA-N	240.262	2.730	30	30	BFEC	
N#CCCC[S@@](=O)c1cccc(Cl)c1	82787814	SJSCRXMZTYAICC-AWEZNQCLSA-N	227.716	2.751	30	30	BFEC	
N#Cc1cc(Br)c(N)cc1Cl	198965857	RUGHKVZHCYCXNW-UHFFFAOYSA-N	231.480	2.556	30	30	BFEC	
Cc1nc(O[C@H](C)C(F)(F)F)ccc1C#N	380531324	DMSGTMOZYRJARD-SSDOTTSWSA-N	230.189	2.591	30	30	BFEC	
CCN(/C=C/C(=O)c1cc(C)ccc1O)CC	2574025	RASDWGZFOKPSQA-CMDGGOBGSA-N	233.311	2.739	30	30	BFEC	
COc1cccc2sc(/N=C/N(C)C)nc12	20414589	YNTJTPGXKRNCHF-KPKJPENVSA-N	235.312	2.526	30	30	BFEC	
C[C@@H]1CC[C@H](S)CN1C(=O)OC(C)(C)C	757162467	IGFLESYXCOJZPP-BDAKNGLRSA-N	231.361	2.704	30	30	BFEC	
C#Cc1ccc(F)c(Br)c1F	1536069679	PVFJCNFFXDAFBJ-UHFFFAOYSA-N	217.012	2.709	30	30	BFEC	
C=CCCCCCC[C@H](CC(=O)O)C(=O)O	3604096	OFVPQIROYJTTQC-SNVBAGLBSA-N	228.288	2.689	30	30	BFEC	
CSC(=NC[Si](C)(C)C)SC	196639781	UDLCMVXUWLNAJC-UHFFFAOYSA-N	207.440	2.946	30	30	BFEC