smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](CC#N)n1nc(C(F)(F)F)cc1C1CC1	12395747	OVOCWOKMJCQGQO-SSDOTTSWSA-N	243.232	3.254	30	40	BGEB	
N#Cc1ccsc1NC(=O)Nc1cccs1	38671426	DMKNYJWZXPESMU-UHFFFAOYSA-N	249.320	3.325	30	40	BGEB	
SCCc1cc(Cl)cc(Cl)c1	44563974	LCWQKSLQWMIMJH-UHFFFAOYSA-N	207.125	3.466	30	40	BGEB	
Cc1cc(C)c(C(=O)CCC#N)c(C)c1	1609942	QRPFYMQBBWAUHW-UHFFFAOYSA-N	201.269	3.098	30	40	BGEB	
Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(C)o1	7910080	BDQYXMYNSAXMOQ-VMPITWQZSA-N	242.274	3.498	30	40	BGEB	
CC[C@H](CC#N)NCc1ccc(Cl)cc1	36680440	RJHWMRLEPUOUIQ-GFCCVEGCSA-N	222.719	3.122	30	40	BGEB	
COc1cccc(C(=O)CCCCCC#N)c1	43212787	LPXWDPHWIWLRJA-UHFFFAOYSA-N	231.295	3.352	30	40	BGEB	
C=C(C)CSc1nnc(NCCC)s1	47832483	UOVCHKJMGQXFPE-UHFFFAOYSA-N	229.374	3.028	30	40	BGEB	
CN(C)C1(C#Cc2ccccc2)CCCCC1	67319130	AEZJRQHNKOVKMM-UHFFFAOYSA-N	227.351	3.303	30	40	BGEB	
CCC[C@H](C)C(=O)C#Cc1ccccc1	90416126	SFBOXKUQPGYSAA-LBPRGKRZSA-N	200.281	3.043	30	40	BGEB	
CC1=C(C=C(Cl)Cl)CC(=O)C=C1	104127185	RJEQEJDKVGIFHK-UHFFFAOYSA-N	203.068	3.151	30	40	BGEB	
CC#CCCC(=O)Nc1cccc(C)c1C	2763575	ZFYSOULDZSVBQH-UHFFFAOYSA-N	215.296	3.045	30	40	BGEB	
O=C(/C=C/c1cccc(O)c1)c1ccc(F)cc1	7062795	UYDBMOIWEQTMFM-RUDMXATFSA-N	242.249	3.427	30	40	BGEB	
N#Cc1ccc(-c2ccc3ccccc3c2)[nH]c1=O	16545882	XNVHLMDZQHCXHH-UHFFFAOYSA-N	246.269	3.067	30	40	BGEB	
[N-]=[N+]=Nc1cccc(-c2nnc(Cl)cc2O)c1	16958272	HFEQFWQSGPCGAK-UHFFFAOYSA-N	247.645	3.444	30	40	BGEB	
Cc1ccccc1NCc1ccccc1C#N	20056222	FDSZFKALMWNEBB-UHFFFAOYSA-N	222.291	3.479	30	40	BGEB	
Cc1cc(C)c(-n2cc(C)c(C#N)c2N)c(C)c1	38998518	LSSRZQMAGLWKIT-UHFFFAOYSA-N	239.322	3.165	30	40	BGEB	
C=CCOCc1ccc(Br)cc1F	49600787	QITSUFZNPALXIV-UHFFFAOYSA-N	245.091	3.291	30	40	BGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1n1ccc2ccccc21	100988686	CITRDFTYPMNYOY-AECVKVDMSA-N	240.306	3.443	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncc(C)s1	664571695	IFSVEAYBTKIBJQ-PHIMTYICSA-N	220.341	3.139	30	40	BGEB	
CCCCCCCOc1ccc(CN)cc1	59039779	FOARPAGPCDSKQF-UHFFFAOYSA-N	221.344	3.495	30	40	BGEB	
Cc1cc(CSc2cccc(C#N)c2)no1	89605055	YYBGWCVFSTVMEK-UHFFFAOYSA-N	230.292	3.147	30	40	BGEB	
Cc1cc(O)ccc1N/C=C1/CCC[C@@H](C)C1=O	101358342	LJXUPANSBBIXSR-WJEYQPDNSA-N	245.322	3.386	30	40	BGEB	
C/C=C/C(=O)c1cc(C(F)(F)F)ccc1OC	575243032	UNENTQRRPJCLLU-ONEGZZNKSA-N	244.212	3.473	30	40	BGEB	
O/N=C(\c1ccsc1)c1cccs1	1889021136	AMOLGEXFSMRWCK-MDZDMXLPSA-N	209.295	3.036	30	40	BGEB	
C#C[C@](C)(CC)OC(=O)Nc1ccccc1	2010614	WAFZITIKYSEYOM-CYBMUJFWSA-N	217.268	3.037	30	40	BGEB	
C(=N/Nc1nc2ccccc2o1)\c1ccccc1	5369848	CEWLTJQGIPIEPF-XNTDXEJSSA-N	237.262	3.274	30	40	BGEB	
COc1ccc([C@]2(C)C=C(C)C=C(C)C2=O)cc1	5492506	QZEXSJPWGFHRIM-INIZCTEOSA-N	242.318	3.428	30	40	BGEB	
O=C1/C(=C\c2cccnc2)CCc2ccccc21	7040782	FQGOMCZTOHRVAC-UVTDQMKNSA-N	235.286	3.294	30	40	BGEB	
C=CCCN[C@H](C)c1ccc(OC)c(F)c1	95984320	LJDTVYSQWXTQNX-SNVBAGLBSA-N	223.291	3.061	30	40	BGEB	
O=C(/C=C/[C@@H]1CCC[C@H](O)C1)C1CCCCC1	104221702	IKAWQSXBEAGLTD-OKWZRIHXSA-N	236.355	3.243	30	40	BGEB	
N#CCCCN(Cc1ccc(F)cc1)C1CC1	57621133	MHEOINNBHBZNTN-UHFFFAOYSA-N	232.302	3.094	30	40	BGEB	
C=CCC[C@@H](C)Nc1ccc([S@@](C)=O)cc1	97113513	NZCOKQMXZYOBKV-BZNIZROVSA-N	237.368	3.191	30	40	BGEB	
CN(C)/C=N\c1cc(Cl)ccc1Cl	104074339	KMCPEIBPVDIOQV-SDQBBNPISA-N	217.099	3.215	30	40	BGEB	
CC1(C)OB([C@@]23CCCC[C@H]2C3)OC1(C)C	1535405665	YNDOSKDENVKKLH-GXFFZTMASA-N	222.137	3.413	30	40	BGEB	
N#CCCCCCC(=O)c1ccccc1	2392770	GXMMCBBHGTZCKS-UHFFFAOYSA-N	201.269	3.343	30	40	BGEB	
CCCCCCCCC[C@H](O)CCCO	3033118	ZJEHYUMQZWREEO-ZDUSSCGKSA-N	216.365	3.261	30	40	BGEB	
N#Cc1cccc(Oc2ncnc3ccccc23)c1	13019864	ISBISSDRCZNHIL-UHFFFAOYSA-N	247.257	3.294	30	40	BGEB	
Cc1ccc(O)c(N/C=C2/CCC[C@@H](C)C2=O)c1	17918244	NUYAXTQSGPHRCQ-ZGSOTFDTSA-N	245.322	3.386	30	40	BGEB	
CN(C)[C@@H](C#N)c1cc(Cl)ccc1Cl	34936200	AARSOCYAXYEMJB-JTQLQIEISA-N	229.110	3.120	30	40	BGEB	
CC(C)c1cccc(NC(=O)CSCC#N)c1	40505051	CVKOVCHNWSHBPT-UHFFFAOYSA-N	248.351	3.005	30	40	BGEB	
CCCCOc1c(N)cc(C#N)n1C1CCCC1	225874231	FUBWMZZWPXYJCF-UHFFFAOYSA-N	247.342	3.236	30	40	BGEB	
Cc1cc(C(=O)CC#N)cc(C(F)(F)F)c1	2540394	PSXSSDAUEQSLCR-UHFFFAOYSA-N	227.185	3.110	30	40	BGEB	
C=C(C)CSc1nc(-c2ccc(C)cc2)n[nH]1	21457081	GTIYAFWTCBZOOF-UHFFFAOYSA-N	245.351	3.448	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N\Nc2ccccc2)cc1	31649356	IXMQSJMHAYPXSV-UVTDQMKNSA-N	241.250	3.041	30	40	BGEB	
CCCC(=O)/C=C\S/C=C\C(=O)CCC	31910142	CDTBVBQRVUJCFF-XOHWUJONSA-N	226.341	3.485	30	40	BGEB	
CC[C@@H](NCCCC#N)c1cc(F)ccc1F	95985329	WOJGNNGLDGXZBU-CYBMUJFWSA-N	238.281	3.309	30	40	BGEB	
c1ccc(N(C[C@@H]2CO2)c2ccccc2)cc1	507649	ZURJDMADOBDUGA-OAHLLOKOSA-N	225.291	3.224	30	40	BGEB	
C=CC[C@@H]1NC(C)(C)Cc2ccccc21	19312542	BHIURJONZDVGCU-ZDUSSCGKSA-N	201.313	3.228	30	40	BGEB	
COc1cccc(C2(C#N)CCCC2)c1	34438877	DGVUUGLMQGECES-UHFFFAOYSA-N	201.269	3.031	30	40	BGEB	
CCc1ccc(C(=O)O[C@H](C#N)C2CCCC2)o1	75106756	PULNKHCQBHFQCL-CYBMUJFWSA-N	247.294	3.081	30	40	BGEB	
Fc1ccc(C(F)(F)F)c(C(F)(F)F)n1	91252215	SVXYFKBVWUDOGJ-UHFFFAOYSA-N	233.086	3.258	30	40	BGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)F	100470003	VTCJAHCGQQPSAH-USIOVKTRSA-N	248.244	3.386	30	40	BGEB	
Cn1cccc1/C=N/Nc1ccc(Cl)cc1	4419337	JOBYQODTKHAYGQ-NTEUORMPSA-N	233.702	3.125	30	40	BGEB	
C=C(C)c1cc2cc(/C=C/C(=O)O)c(O)cc2o1	5495201	RGHYPRFJZFTGSD-ONEGZZNKSA-N	244.246	3.269	30	40	BGEB	
Cc1cccc(C(=O)/C=C/c2ccco2)c1	38221231	FAPPVPVFLYKMKT-BQYQJAHWSA-N	212.248	3.484	30	40	BGEB	
CCCCCCCCCCC[C@@H](O)C(=O)O	62240558	KCEUZVYQPROALO-GFCCVEGCSA-N	230.348	3.353	30	40	BGEB	in-vitro
CCO[C@@H](C)OCC#Cc1cc(C)c(C)cc1C	95633864	AVQCMQAEYGJNEY-OAHLLOKOSA-N	246.350	3.362	30	40	BGEB	
CCCn1c(C#N)ccc1Cc1ccccc1	226027424	RPWMCUPZNOPIKB-UHFFFAOYSA-N	224.307	3.361	30	40	BGEB	
O=C(/C=C/Nc1ccccc1O)c1ccccc1	4663048	MIEPYMKDEDCLNA-ZHACJKMWSA-N	239.274	3.201	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2cccnc2)cc1	7586864	OTAUOKAOMLTWDG-RMKNXTFCSA-N	223.275	3.286	30	40	BGEB	
N#Cc1ccc(NCc2cccs2)cc1	19950834	VLZFMBWUHSJFDN-UHFFFAOYSA-N	214.293	3.232	30	40	BGEB	
c1ccc(C(c2ccccc2)[C@@H]2CO2)cc1	36437403	QEZITUGLJWMLCF-AWEZNQCLSA-N	210.276	3.217	30	40	BGEB	in-vitro
CCCCn1c(C#N)cc(N)c1CCC(C)C	225851919	AWFPYJSJWABYGM-UHFFFAOYSA-N	233.359	3.331	30	40	BGEB	
C#CCCCCCCCNC(=O)OC(C)(C)C	1776011296	WWESCFLXEXRJNO-UHFFFAOYSA-N	239.359	3.485	30	40	BGEB	
C=C(Br)CNCCCCCC	1684545	ODDORZKYAMEFCE-UHFFFAOYSA-N	220.154	3.065	30	40	BGEB	
N#Cc1ccccc1C(=O)C1CCCCC1	2514395	CMKDXXFUHQRPIQ-UHFFFAOYSA-N	213.280	3.321	30	40	BGEB	
Cc1cccc(CNCc2ccc(C#N)cc2)c1	20134103	IUDGOGUXLJAONP-UHFFFAOYSA-N	236.318	3.157	30	40	BGEB	
N#Cc1ccccc1CSc1ccncc1	94614250	LDJFEWWFDNZSLZ-UHFFFAOYSA-N	226.304	3.246	30	40	BGEB	
N#CCCCCCOc1cc(F)cc(F)c1	95733834	QKKIYQVHYLKIGA-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
N#Cc1ccccc1CO/N=C/c1ccsc1	408590180	GPWCWMYALHHRIV-OVCLIPMQSA-N	242.303	3.170	30	40	BGEB	
CC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	4877025	CYGFOOBBDNUOKQ-UHFFFAOYSA-N	244.290	3.314	30	40	BGEB	
CCCC(=O)/C=C\S/C=C/C(=O)CCC	31910145	CDTBVBQRVUJCFF-FKJILZIQSA-N	226.341	3.485	30	40	BGEB	
C[C@@H](NCCCC#N)c1ccccc1Cl	42224675	JXXHYHYALPGNQM-SNVBAGLBSA-N	222.719	3.294	30	40	BGEB	
O=CCCCc1cccc(C(F)(F)F)c1	70739031	YCXBLQFXUDTRSR-UHFFFAOYSA-N	216.202	3.227	30	40	BGEB	in-vitro
C/C=C/C(=O)c1ccccc1OC(F)(F)F	95917457	WJVRTLTZRLYVFP-GORDUTHDSA-N	230.185	3.344	30	40	BGEB	
CC(C)(C)n1nc(C2CCCCC2)c(C#N)c1N	225835069	SWDOHENNIWIVTR-UHFFFAOYSA-N	246.358	3.140	30	40	BGEB	
CC[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1	517778	QGZDQMFYZMOAEG-AYJWMTRPSA-N	246.374	3.001	30	40	BGEB	biogenic
CN=C=C(c1ccccc1)c1ccccc1	1590085	CXCYOMOOENLRBS-UHFFFAOYSA-N	207.276	3.418	30	40	BGEB	
Cc1ccc(O)c(/C=N/c2ccc(Cl)cn2)c1	3159501	XHDBZVISHSYNRE-VIZOYTHASA-N	246.697	3.500	30	40	BGEB	
Cc1cc(O)ccc1N/C=C1\CCC[C@H](C)C1=O	12341718	LJXUPANSBBIXSR-LZAIMSLLSA-N	245.322	3.386	30	40	BGEB	
N#Cc1ccc(N/C=C\C(=O)c2ccccc2)cc1	13406359	XPYCJPSKQBJAMV-KHPPLWFESA-N	248.285	3.367	30	40	BGEB	
c1ccc2c(c1)C1c3ccccc3C2[C@H]2O[C@H]12	104105813	NXCLLDACNCRVQJ-QDIHITRGSA-N	220.271	3.045	30	40	BGEB	
N#C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1	169683057	UQTXKRNSFAKAPN-FQUUOJAGSA-N	225.291	3.055	30	40	BGEB	
C=CCOc1c(Cl)cc(/C=N/O)cc1Cl	409057085	OWJPQFZRGKXAHQ-AWNIVKPZSA-N	246.093	3.366	30	40	BGEB	
C=C(C)/C(=N\c1ccccc1)NC(C)C	1576220	CNALMEIOIQKBBY-UHFFFAOYSA-N	202.301	3.291	30	40	BGEB	
C=CCC[C@@]1(C)OC[C@@H](c2ccccc2)O1	1689323	YLOIYJOSUBDVMN-KBPBESRZSA-N	218.296	3.457	30	40	BGEB	
COc1cc(C2(C#N)CCCC2)ccc1C	26514310	OCMVLISOEMCATD-UHFFFAOYSA-N	215.296	3.339	30	40	BGEB	
C/C(=C\C(=O)c1cccnc1)Nc1ccccc1	32100587	NTTJYTQCTIFJFE-ZRDIBKRKSA-N	238.290	3.280	30	40	BGEB	
C=C[C@H](CC(C)C)NC(=O)OC(C)(C)C	34202424	OOYLKAHPLMLJPK-SNVBAGLBSA-N	213.321	3.112	30	40	BGEB	
N#Cc1cc(C(F)(F)F)cc2cc[nH]c12	43827685	YTQSKKFPTJDQJO-UHFFFAOYSA-N	210.158	3.058	30	40	BGEB	
CN(c1ccc(C#N)cn1)[C@@H]1CCc2ccccc21	57516942	OJAHLFSTBXRPCS-OAHLLOKOSA-N	249.317	3.077	30	40	BGEB	
CCCCCCCCCCCC(=O)NO	59895289	HINLVYCXMWGFEP-UHFFFAOYSA-N	215.337	3.413	30	40	BGEB	
Cc1cccc(C)c1CN(C)[C@@H](C)CC#N	89688775	XDVJPPUZKOQOPB-ZDUSSCGKSA-N	216.328	3.037	30	40	BGEB	
C[C@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(C)(C)C#N	107535041	FCGNUDWFGXKNIJ-CYDGBPFRSA-N	249.354	3.294	30	40	BGEB	
CCC/C=C\C/C=C/C=C/C=NNN=O	299888531	NKTGCVUIESDXPU-CVROVMEVSA-N	207.277	3.102	30	40	BGEB	
COc1ccc(/C=N/c2ccccc2)cc1O	65202	WEBGNOFPKPMJDB-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	biogenic
C=CCOc1cccc2oc(C(=O)O)c(C)c12	85395648	XHPQTDJARFMWLM-UHFFFAOYSA-N	232.235	3.004	30	40	BGEB	
CCCCc1ccc(C#CC[C@H](C)O)cc1	95633295	XQLJMUKAZUPANY-ZDUSSCGKSA-N	216.324	3.152	30	40	BGEB	
C#Cc1cn(C(=O)OC(C)(C)C)c2ccccc12	196349239	RMMXARIJESJJQY-UHFFFAOYSA-N	241.290	3.406	30	40	BGEB	
C=CCCc1ccccc1NC(=O)[C@@H]1C[C@@H]1C	252480707	CDWLYJSILNTGPO-WCQYABFASA-N	229.323	3.400	30	40	BGEB	
C=CCCC1COC(c2ccc(C#N)cc2)OC1	2049156	OHEUVFBHMWXRQR-UHFFFAOYSA-N	243.306	3.186	30	40	BGEB	
C=CCOc1cc2oc(=O)cc(C)c2cc1CC	2185085	RGSRUMAAXKANMM-UHFFFAOYSA-N	244.290	3.229	30	40	BGEB	
C=C(Cl)Cc1cccc(C(=O)OCC)c1	2567483	DTHOIECOMNFYIP-UHFFFAOYSA-N	224.687	3.158	30	40	BGEB	
C/C(=N\NC(=S)Nc1ccccc1)C(C)(C)C	4514283	IXUKXXAMTHAVKB-XNTDXEJSSA-N	249.383	3.395	30	40	BGEB	
COc1ccc(/C=C\C(=O)C(C)(C)C)cc1	17197543	PZWWXCPIPRJHNG-YFHOEESVSA-N	218.296	3.324	30	40	BGEB	
CCOc1ccc(/N=C(C)\C(C)=N\O)cc1	17300392	VDNGBNIHCFLYJD-ZKLMZBBOSA-N	220.272	3.028	30	40	BGEB	
C/C(CCC(C)C)=N\Nc1ccc(Cl)nn1	40460226	WZBQDPVZNOCTCW-UKTHLTGXSA-N	240.738	3.354	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cccc(Cl)c1	95631801	QEVUSHSBUISVQU-CYBMUJFWSA-N	222.715	3.243	30	40	BGEB	
C=CCCC(=O)c1ccc(OC(F)F)cc1	168402254	USJXAZAODWLXEY-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
N#CCSc1ccc(Br)cc1	3317418	CLMNSXGIZPJEGD-UHFFFAOYSA-N	228.114	3.065	30	40	BGEB	
C/C(=N/OC(=O)c1ccccc1)c1cccs1	13389616	VEDLFVRPLQEYON-UVTDQMKNSA-N	245.303	3.329	30	40	BGEB	
N#Cc1cccc(CSc2nccs2)c1	40676776	SNSKULHIEOTHKL-UHFFFAOYSA-N	232.333	3.307	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(F)c(F)c1	95631853	IVOQVIWLRCHFLM-GFCCVEGCSA-N	238.277	3.258	30	40	BGEB	
CCOc1c(Cl)cc(/C=N/O)cc1Cl	409044122	AYEAANIIMIQHPA-LFYBBSHMSA-N	234.082	3.200	30	40	BGEB	
CC(C)(C)c1nc(C#N)c(NCc2ccco2)o1	27663498	XCVPQDOVKQERQN-UHFFFAOYSA-N	245.282	3.049	30	40	BGEB	
C=C(C)CN1CCC([C@@H](O)c2ccccc2)CC1	45913878	CTFGDSLTIIBVNT-INIZCTEOSA-N	245.366	3.008	30	40	BGEB	
CCCCOc1cc(O)c(C#N)cc1Cl	72226008	UKBMNQBOGOKVLZ-UHFFFAOYSA-N	225.675	3.096	30	40	BGEB	
CC(C)[C@@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632936	CQMHBKCOJNPQOX-LBPRGKRZSA-N	243.133	3.362	30	40	BGEB	
C[C@H](CC#N)N1CCC(c2ccsc2)CC1	186509939	YNMSJTJKGBFYLM-LLVKDONJSA-N	234.368	3.230	30	40	BGEB	
C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CNCc1ccco1	4027302	QFRCDAQAQCMDPU-QEJZJMRPSA-N	249.354	3.129	30	40	BGEB	biogenic
C/N=C(\Nc1ccc(OC)cc1)c1ccccc1	5659707	VYPXFLITYYTHMJ-UHFFFAOYSA-N	240.306	3.184	30	40	BGEB	
CCOc1ccc(-c2csc(CC#N)n2)cc1	19488793	GQVLLAPLHLJOLH-UHFFFAOYSA-N	244.319	3.275	30	40	BGEB	
OCCCC#Cc1cc(Cl)cc(Cl)c1	95632929	FUZXNTFTOPCWCV-UHFFFAOYSA-N	229.106	3.117	30	40	BGEB	
Cc1cc(-c2ccc(C#N)cc2F)ccn1	98175325	OYDUOOFABQFOOT-UHFFFAOYSA-N	212.227	3.068	30	40	BGEB	
[O-][N+](=Cc1ccc(Cl)cc1O)c1ccccc1	1083147404	WZQIMZPVKAMKJV-UHFFFAOYSA-N	247.681	3.307	30	40	BGEB	
Cc1ccc(C(=O)C#Cc2ccccc2)cc1	1036975	HZTQMHOPSAEKFO-UHFFFAOYSA-N	220.271	3.229	30	40	BGEB	
O/N=C1/CCCCCC[C@H]1N1CCCCC1	5612818	LFXUIEQQKXOFRD-NXXVSJRMSA-N	224.348	3.025	30	40	BGEB	
C=CC[C@@H](O)c1ccc(F)c(Cl)c1	62791867	CTPDEALAUFHHDV-SNVBAGLBSA-N	200.640	3.089	30	40	BGEB	
O=CCCc1cc(Cl)cc(Cl)c1	71508529	GJSMIWZLHQYITP-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	
C=CCOc1cc(F)ccc1Br	89064198	OFECTGRBQVWMEK-UHFFFAOYSA-N	231.064	3.153	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(C)c(F)c1	95633729	LBMXUDIUGAMKAH-ZDUSSCGKSA-N	220.287	3.037	30	40	BGEB	
N#CCCCCOc1ccc(F)c(F)c1F	95733857	QSUZWNOBZFXALU-UHFFFAOYSA-N	229.201	3.177	30	40	BGEB	
C[Si](C)(C)C#Cc1csc(C2CC2)n1	853001432	ZYLFZBPDOFSYER-UHFFFAOYSA-N	221.401	3.249	30	40	BGEB	
O=C(/C=C\Nc1ccccc1)c1ccccc1	13130432	KTJZOKJJOYMVPV-QXMHVHEDSA-N	223.275	3.495	30	40	BGEB	
Nc1cccc(C#Cc2cccc(Cl)c2)c1	44568225	DTTAFRSNZPNXMA-UHFFFAOYSA-N	227.694	3.322	30	40	BGEB	
O=C(/C=C/c1ccc2ccccc2n1)c1ccc[nH]1	51330114	RWRJXWBPUNOAOJ-MDZDMXLPSA-N	248.285	3.459	30	40	BGEB	
C=C(C)C(=O)c1sccc1Br	169180335	LBHAKKVMZOGWGL-UHFFFAOYSA-N	231.114	3.269	30	40	BGEB	
N#CCCCCC(=O)c1ccccc1F	2378528	UJPLDBDAPQGHKY-UHFFFAOYSA-N	205.232	3.092	30	40	BGEB	
C/C(=N\C1=NCCS1)c1ccc(C)c(C)c1	101156783	WQRWZTWHEPKMOV-RVDMUPIBSA-N	232.352	3.215	30	40	BGEB	
C=C(Cl)[C@](F)(Cl)C(F)(F)Cl	2530933	WMNITLQHAQGMNO-GSVOUGTGSA-N	213.413	3.475	30	40	BGEB	
O=C(O)/C=C/c1cccc(/N=C/c2ccco2)c1	5427894	LJFDSHQYEJDQQM-HCRXKHKBSA-N	241.246	3.128	30	40	BGEB	
C=CCNCc1ccc(CC(C)C)cc1	71976845	GVORGCOUCISLHI-UHFFFAOYSA-N	203.329	3.161	30	40	BGEB	
CCCC1(CCC)O[C@]1(CC)C(=O)OCC	86166136	SALRVVOWVLJQLT-CYBMUJFWSA-N	228.332	3.068	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N\c2ccccc2O)c1	100372959	DMQAKUSKPGNNGO-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
CC(=NO)c1ccc(Cl)c(Cl)c1	252369983	LMETXBMWXOYVAN-UHFFFAOYSA-N	204.056	3.192	30	40	BGEB	
CCc1c(C)sc(NC(=O)C2CCC2)c1C#N	355950	QZGGZHGBLDJDNA-UHFFFAOYSA-N	248.351	3.229	30	40	BGEB	
CC(=O)/C(=C\c1ccccc1)C(=O)CC(C)C	1678755	ATFMUXNHOMLTMA-GXDHUFHOSA-N	230.307	3.274	30	40	BGEB	
CCC(CC)C(=O)OCc1ccc(C#N)cc1	3263306	QLJYPLSLUBHQQJ-UHFFFAOYSA-N	231.295	3.038	30	40	BGEB	
CCc1nc(N)c(C#N)c(-c2cccs2)c1C	19874912	GZEJDDFMFSSWAR-UHFFFAOYSA-N	243.335	3.135	30	40	BGEB	
O=[N+]([O-])c1ccc(O)c(/N=C/c2cccs2)c1	35982159	IPNVDKTUXAJUPO-KPKJPENVSA-N	248.263	3.113	30	40	BGEB	
CCOc1cc(C#N)c(Cl)cc1OC(C)C	225293591	HBDUQMHRAJHSBV-UHFFFAOYSA-N	239.702	3.398	30	40	BGEB	
N#Cc1cc2cc(Cl)cc(Cl)c2oc1=N	408717999	AIYJQOBJDPBKJR-UHFFFAOYSA-N	239.061	3.091	30	40	BGEB	
N#CCc1ccc(NC(=O)c2ccccc2)cc1	269637	INYQOIZENUYTRI-UHFFFAOYSA-N	236.274	3.005	30	40	BGEB	
C/C(=N\O)c1cc(-c2ccc(Cl)cc2)no1	5480216	VUXOFBLFFAHKOX-NTUHNPAUSA-N	236.658	3.193	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]12	5759008	PXOYOCNNSUAQNS-YARBFKLUSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
N#CCOc1ccc2c(c1)[nH]c1ccccc12	8186341	XPIOOTTZHJNLEU-UHFFFAOYSA-N	222.247	3.223	30	40	BGEB	
C=C(C)CSc1nnc(-c2ccoc2C)n1C	12931704	ONFMDTQWHOVLII-UHFFFAOYSA-N	249.339	3.052	30	40	BGEB	
Cc1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1C	17174734	WNTDZWYADCBUCU-CKXPSTMWSA-N	245.366	3.083	30	40	BGEB	
C=C(C)Cc1ccc(C(OC)OC)cc1	43502413	DZPRNGGSPGLTTI-UHFFFAOYSA-N	206.285	3.097	30	40	BGEB	
Cc1ccc(C)n1Cc1ccc(C#N)cc1	51354734	YFVBXWKAPRRULQ-UHFFFAOYSA-N	210.280	3.025	30	40	BGEB	
Cc1ccc(C#CCO[C@H]2CCCCO2)cc1C	95633624	UGMUDVQMMWJMKN-INIZCTEOSA-N	244.334	3.198	30	40	BGEB	
CCOc1ccccc1-n1c(C)cc(C#N)c1C	223710477	YFYYSEMQFOOUTH-UHFFFAOYSA-N	240.306	3.365	30	40	BGEB	
CCCC(=O)Nc1sc2c(c1C#N)CCCC2	241990	KLLJJRPAXNCRMB-UHFFFAOYSA-N	248.351	3.237	30	40	BGEB	
Cc1ccc(N/N=C/c2ccc(C#N)cc2)cc1	4927232	WJIOHEZGQUEGSP-GZTJUZNOSA-N	235.290	3.313	30	40	BGEB	
C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(C#N)cc1	5505957	CCMPVXYHVNGRRM-VYBPFTPOSA-N	241.338	3.155	30	40	BGEB	
c1ccc(C[C@H]2O[C@@H]2c2ccccc2)cc1	13532529	ZMEQMWLSJBXCMR-HUUCEWRRSA-N	210.276	3.369	30	40	BGEB	
O/N=C1\CCCCCC[C@@H]1N1CCCCCC1	19204455	PNHIJLJLDGENCN-MRPLLJTBSA-N	238.375	3.415	30	40	BGEB	
CCC(=O)n1cc(C#N)c2ccc(Cl)cc21	36365627	MYNMVJDCEILRSX-UHFFFAOYSA-N	232.670	3.217	30	40	BGEB	
N#Cc1ccc(N=Cc2ccccc2O)cc1	245239764	MCPDIZHVMWCVAM-UHFFFAOYSA-N	222.247	3.014	30	40	BGEB	
C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1C(C)=O	134091	IQVRSQPYSAMLAZ-ZIAGYGMSSA-N	219.328	3.074	30	40	BGEB	
CCOc1ccccc1/C=N/N=C/c1ccco1	1709265	YKWUXQGSUVRYEV-RWPWKDLBSA-N	242.278	3.131	30	40	BGEB	
Cc1ccccc1/C=N\N=C\c1ccco1	5030328	OSCSBSPYOWVCBO-RRFADNKVSA-N	212.252	3.041	30	40	BGEB	
Cc1cccc2cc(/C=N/C(C)(C)C)c(=O)[nH]c12	5818536	WDHPHQWXCFWQMB-CXUHLZMHSA-N	242.322	3.054	30	40	BGEB	
N#CCCCOc1cccc(C(F)(F)F)c1	19841209	PRGKZTKRUBVOLL-UHFFFAOYSA-N	229.201	3.388	30	40	BGEB	
Cc1cc(C)cc(C#Cc2cccc(N)c2)c1	37746281	KBXGHBUYVAALTQ-UHFFFAOYSA-N	221.303	3.285	30	40	BGEB	
C=CCOc1cc(C(=O)O)ccc1C(C)C	72226053	XJRPZHQEFHREEI-UHFFFAOYSA-N	220.268	3.073	30	40	BGEB	
Cc1nc(CN(CCC#N)CCC(C)C)oc1C	72691885	GANWVJMWLBNIJY-UHFFFAOYSA-N	249.358	3.053	30	40	BGEB	
CCCCc1ccc(C#C[C@H](O)C(C)C)cc1	95633297	ICYMKCXISZYZPB-INIZCTEOSA-N	230.351	3.398	30	40	BGEB	
CCCCCCCCCCOC(=O)[C@@H](C)O	104257647	FUGCGCXGFWNOSY-GFCCVEGCSA-N	230.348	3.051	30	40	BGEB	
CCCn1c(C#N)cc(Br)c1CC	225305621	MUYZOJYHXGRHGH-UHFFFAOYSA-N	241.132	3.095	30	40	BGEB	
C=CCn1c(C#N)ccc1Cc1ccc(C)cc1	226029783	ZFRPLNHZCRPJMC-UHFFFAOYSA-N	236.318	3.445	30	40	BGEB	
C=CCCC(=O)c1ccccc1C(=O)OCC	575361926	SMVIMZADMAGYDB-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
CC(C)[C@@H](CC#N)[C@@H]1CCOC(C)(C)C1	489184	PQCHBGINYHWQQO-VXGBXAGGSA-N	209.333	3.377	30	40	BGEB	biogenic
C=C(C)COC(=O)Nc1cccc(Cl)c1	1652008	FQZSQOWMXYTLIK-UHFFFAOYSA-N	225.675	3.465	30	40	BGEB	
C=CCOc1cccc(Br)c1	4900497	FIXOLQLLJSDRBF-UHFFFAOYSA-N	213.074	3.014	30	40	BGEB	
Cc1ccccc1/N=C/c1cccc(O)c1O	13130831	ZRCVEOZTIDPZGR-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
O=C(/C=C/c1cccs1)c1ccc(O)c(F)c1	36719688	QOPDYAJVWHADGZ-GQCTYLIASA-N	248.278	3.489	30	40	BGEB	
C=CCCC(=O)c1cc(Cl)ccc1OC	84498678	WMYIYJVWWCKHCX-UHFFFAOYSA-N	224.687	3.498	30	40	BGEB	
CCCCc1ccc(C#CC(C)(C)O)cc1	95633255	AVIXUYPYIWLSIT-UHFFFAOYSA-N	216.324	3.152	30	40	BGEB	
CCCCCCCc1cc(N)cc(N)c1	100965196	SYTWTGIERIPBJJ-UHFFFAOYSA-N	206.333	3.364	30	40	BGEB	
CCOC(=O)C(C#N)([C@H](C)CC)[C@H](C)CC	1716517	RBDHCHFXJCUHBI-GHMZBOCLSA-N	225.332	3.152	30	40	BGEB	
C#C[C@@](O)(c1ccccc1)C1(CC)CCCC1	67340243	CLBMNDFXIXMDJE-MRXNPFEDSA-N	228.335	3.478	30	40	BGEB	
CC[C@](C)(O)C#Cc1cc(Cl)ccc1C	95631718	QCZKTUJZXZGANS-ZDUSSCGKSA-N	222.715	3.161	30	40	BGEB	
CC(C)(NCCCCC#N)c1cccc(F)c1	96491918	GJIDZLZPVCLHCQ-UHFFFAOYSA-N	234.318	3.344	30	40	BGEB	
N#CCc1cc(Cl)c(Br)cc1F	97441991	VBAHAKGUPJTHKQ-UHFFFAOYSA-N	248.482	3.308	30	40	BGEB	
O=C(O)c1ccccc1/N=C/c1ccccc1	1668637	RSSOEXVKHMRAGG-XNTDXEJSSA-N	225.247	3.135	30	40	BGEB	
CCc1ccccc1Nc1ccc(N)cc1C#N	41020624	IKPYQOXAZHEKFW-UHFFFAOYSA-N	237.306	3.446	30	40	BGEB	
CCCCC[C@H](O)C#Cc1cc(C)cc(F)c1	95632259	GVTHOHKYULDRMY-HNNXBMFYSA-N	234.314	3.427	30	40	BGEB	
N#CCCCNC1(c2ccc(Cl)cc2)CC1	96491745	WUFOHMXFNDRPBR-UHFFFAOYSA-N	234.730	3.222	30	40	BGEB	
CC(=O)c1ccccc1/N=C/[C@H]1CCCCC1=O	100372726	YSVNHQKRTQOLCP-HMHNVIDESA-N	243.306	3.351	30	40	BGEB	
C=CCOc1ccc(C(=O)N[C@@H](C)CCC)cc1	8479758	HXACXZCXDZNIAB-LBPRGKRZSA-N	247.338	3.170	30	40	BGEB	
CC(=O)/C=C(/C)Nc1cccc(Cl)c1	16975470	LCYYMBIZPBZYTN-VURMDHGXSA-N	209.676	3.245	30	40	BGEB	
CN(CCC#N)C(=O)CCCC1CCCCC1	69460609	LXIZUJFVTGIPRU-UHFFFAOYSA-N	236.359	3.109	30	40	BGEB	
N#CCCN(Cc1ccco1)[C@H]1C=CCCC1	78993193	JHJUWBPYEIYWCC-ZDUSSCGKSA-N	230.311	3.104	30	40	BGEB	
CCCCCCCCCCOCCOCCO	100075036	UVNSFSOKRSZVEZ-UHFFFAOYSA-N	246.391	3.153	30	40	BGEB	
N#Cc1cccc(/N=C/c2ccccc2O)c1	46334	MNEKPPWOMPRBIN-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
O=C1/C(=C\c2ccccc2)Oc2cc(O)ccc21	490757	KDGIFQNPGMXJCY-RIYZIHGNSA-N	238.242	3.008	30	40	BGEB	
CCCCCCC[C@]1(C)OC[C@H](C)O1	1689264	AEGTXRAMXBTODF-NWDGAFQWSA-N	200.322	3.498	30	40	BGEB	biogenic
O=C1C=C2CCCC[C@H]2[C@H]2CCCC[C@@H]12	5494864	JRMDUKMUBDZKCX-JHJVBQTASA-N	204.313	3.492	30	40	BGEB	
CC[C@H](C)CNc1ccc(F)c(C#N)c1	51635724	VLNVEXXMASJVEV-VIFPVBQESA-N	206.264	3.155	30	40	BGEB	
N#Cc1cccc2cccc(Br)c12	98175587	NBDRWCNQCJIOFN-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
O=CCCc1cc(Cl)cc(Br)c1	228964411	ZUWAJORKBQVJFN-UHFFFAOYSA-N	247.519	3.234	30	40	BGEB	
CCCCCCCCCC[N+](C)(C)N	1670600	YKXSLHIBKCLSRX-UHFFFAOYSA-N	201.378	3.077	30	40	BGEB	
C=CCC[C@]1(C)OC[C@@H](c2ccccc2)O1	1689322	YLOIYJOSUBDVMN-UONOGXRCSA-N	218.296	3.457	30	40	BGEB	
CCC/N=C(\NCC)SCc1ccccc1	17054161	WDBMJQVYZMZWKD-UHFFFAOYSA-N	236.384	3.295	30	40	BGEB	
C=CCOc1cc(Br)cc(F)c1F	39325850	ASDVXCCTIAJHMS-UHFFFAOYSA-N	249.054	3.292	30	40	BGEB	
COC1(C#N)CCC(c2ccccc2)CC1	85090962	MWZPXENIXSHQCT-UHFFFAOYSA-N	215.296	3.253	30	40	BGEB	in-vitro
CCC/C=C1/CCC[C@](C)(C(C)=O)C1=O	104069007	RDKKHGFILBVXQS-LWMSPQMPSA-N	208.301	3.061	30	40	BGEB	
O=C1CCCCC/C1=C\NCc1ccc(F)cc1	109332927	IMFPWFGSCJUGEE-ACCUITESSA-N	247.313	3.332	30	40	BGEB	
CC(=O)Nc1sc2c(c1C#N)CCCCCC2	5900111	VOMBEARBRXPOPC-UHFFFAOYSA-N	248.351	3.237	30	40	BGEB	
C=CCSc1nnc(-c2ccc(F)cc2)o1	9614882	OCPGAZBXUALENS-UHFFFAOYSA-N	236.271	3.154	30	40	BGEB	
N#CC(C#N)/N=N\c1ccc(Cl)cc1Cl	17286705	UHTVBJXMVOXSBD-PFONDFGASA-N	239.065	3.493	30	40	BGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccsc2)cc1	20926924	VZFDWUFNCHABOR-KPKJPENVSA-N	247.279	3.102	30	40	BGEB	
CC1(C)OB([C@]23CCCC[C@@H]2C3)OC1(C)C	1535405666	YNDOSKDENVKKLH-MFKMUULPSA-N	222.137	3.413	30	40	BGEB	
Cc1cccc(N/N=C/c2ccc(C#N)cc2)c1	4923811	DNJGNXNEWRNAPH-GZTJUZNOSA-N	235.290	3.313	30	40	BGEB	
N#Cc1c(N)sc(=S)c2ccccc12	6576240	NEYKCEWZLLLRGT-UHFFFAOYSA-N	218.306	3.085	30	40	BGEB	
CC(C)=C/C(C)=N\Nc1nncc2ccccc12	11616687	DQGFCLJXYFXXIJ-WJDWOHSUSA-N	240.310	3.384	30	40	BGEB	
Cc1ccc(F)cc1C#CC1(O)CCCCC1	95632383	YAQNOYBBFVJFAA-UHFFFAOYSA-N	232.298	3.181	30	40	BGEB	
C[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(C)(C)C#N	107535048	FCGNUDWFGXKNIJ-MROQNXINSA-N	249.354	3.294	30	40	BGEB	
CCCC/C=C(/C)[C@](C#N)(CC)C(=O)OC	1716503	ZWPHRSLOLKGUMA-PRWOLLLXSA-N	223.316	3.216	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@@H]12	4832998	PXOYOCNNSUAQNS-VDYMJLGFSA-N	232.323	3.241	30	40	BGEB	biogenic,in-man
N#Cc1cccc(/C=C\C(=O)c2ccccc2)c1	5640220	LKMOKFNKFOVCBE-KTKRTIGZSA-N	233.270	3.454	30	40	BGEB	
CCc1cc2c(SCCC#N)ncnc2s1	9513439	DUUQYEPOWGIXBJ-UHFFFAOYSA-N	249.364	3.259	30	40	BGEB	
C[C@@H]1C[C@@](CC#N)(c2ccccc2)[C@@H](C)CN1C	13511251	UVJQLTGNJZDRIA-SQWLQELKSA-N	242.366	3.198	30	40	BGEB	
Cl/N=C(\Nc1ccccc1)c1ccccn1	17124022	BOPOZYNWSIMOHU-UHFFFAOYSA-N	231.686	3.094	30	40	BGEB	
CC(C)(C#N)c1nc2ccccc2s1	26896176	SWNMCRPDVLARDN-UHFFFAOYSA-N	202.282	3.097	30	40	BGEB	
C/C(=N\N1[C@H](C)CCC[C@H]1C)c1ccccc1O	102645898	ZGMIGNCBBQMJEL-ZFHNCLSMSA-N	246.354	3.379	30	40	BGEB	
CSC1=NC(C)(C)CCC12C=CC(=O)C=C2	1424385	CJNBKVRINJHXSG-UHFFFAOYSA-N	235.352	3.002	30	40	BGEB	
CC/C(=N/N=C(/CC)c1ccc[nH]1)c1ccc[nH]1	5459105	SUCCMOODTJHHIP-WHYMJUELSA-N	242.326	3.356	30	40	BGEB	
C[C@@H](c1cccc(O)c1)N(C)CCCCC#N	71892977	IDAKUVJGZLLAJV-LBPRGKRZSA-N	232.327	3.079	30	40	BGEB	
Cc1cc(Sc2ccccc2)ncc1C#N	72223174	BPKXGMPMLPQVJC-UHFFFAOYSA-N	226.304	3.413	30	40	BGEB	
CC1=CC[C@]23C[C@@H]1C(=O)C=C2CC(C)(C)CC3=O	100078967	HNYFEPMUHNBUCT-LRDDRELGSA-N	244.334	3.227	30	40	BGEB	
C=CCSc1ncc(-c2ccccc2)cn1	3133758	KBKQOCUSMSJMJG-UHFFFAOYSA-N	228.320	3.422	30	40	BGEB	
Cc1ccc([C@@H](C#N)NCc2ccccc2)cc1	19988097	GLNOCPOYOYLZFS-MRXNPFEDSA-N	236.318	3.350	30	40	BGEB	
CCCCC#Cc1cc(OC)cc(OC)c1	95631980	MKBHATRVCWODFG-UHFFFAOYSA-N	218.296	3.246	30	40	BGEB	
CCCCCc1ccccc1OC[C@@H]1CO1	2045235	UYBCNHLHWUHLOF-ZDUSSCGKSA-N	220.312	3.197	30	40	BGEB	
CC(C)c1ccc([C@@H]2CC(=O)C=C(N)C2)cc1	22127138	KFJJGCMEDMQDED-ZDUSSCGKSA-N	229.323	3.099	30	40	BGEB	
C=CCNC(=O)c1cc(C(C)C)c(OC)cc1C	74948304	YZOQQNLDJYWYBQ-UHFFFAOYSA-N	247.338	3.043	30	40	BGEB	
C#CCCN1CCC[C@@H]1c1cccc(C)c1	89669429	DDCJYMSCOZJXMF-OAHLLOKOSA-N	213.324	3.155	30	40	BGEB	
Cc1ccc(Oc2ccncc2C#N)c(C)c1	260157972	SNBRJTYYLJZQCK-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
CC/C=C(\CCC)[C@@](C)(C#N)C(=O)OCC	16929472	VEXXKTADPOUXLA-RUNBWSAHSA-N	223.316	3.216	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccccc2)c1	17857387	HFGFPUPROHHWFT-GXDHUFHOSA-N	226.235	3.345	30	40	BGEB	
C[C@H](C=O)c1ccc(C(F)(F)F)cc1	34077607	DSSWFPLIMLGSAD-SSDOTTSWSA-N	202.175	3.008	30	40	BGEB	in-vitro
O=CCCc1c(Cl)cccc1Cl	60710520	WHXXZBUJTXKMKB-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	in-vitro
CCCCCCC[C@@H]1OCC[C@@H](C)O1	100297359	AZUIOWXOJBTWPR-VXGBXAGGSA-N	200.322	3.498	30	40	BGEB	
C[C@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(C)(C)C#N	107535045	FCGNUDWFGXKNIJ-ZDEQEGDKSA-N	249.354	3.294	30	40	BGEB	
N#Cc1cccc(Cn2ccc(-c3ccco3)n2)c1	216690888	COXMUVQJEDZICB-UHFFFAOYSA-N	249.273	3.063	30	40	BGEB	
N#CC1(N=NC2(C#N)CCCC2)CCCC1	254572348	CUYHZUQBWIJJCT-UHFFFAOYSA-N	216.288	3.111	30	40	BGEB	
CCCC[C@@]1(C(=O)OCC)O[C@H]1c1ccccc1	3159638	FZOWXTHOBJFOIQ-DZGCQCFKSA-N	248.322	3.250	30	40	BGEB	biogenic
CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1	3823435	CVKJAXCQPFOAIN-VXGBXAGGSA-N	216.328	3.343	30	40	BGEB	investigational
C#CCn1c(CCCCC)nc2ccccc21	21782577	QNZILQAHGHCURT-UHFFFAOYSA-N	226.323	3.402	30	40	BGEB	
CCN(CC)CC#Cc1ccc(Cl)cc1	95631825	STJPGCFLMGOYIO-UHFFFAOYSA-N	221.731	3.033	30	40	BGEB	
CC1=CC[C@@]23C[C@H]1C(=O)C=C2CC(C)(C)CC3=O	100078968	HNYFEPMUHNBUCT-MLGOLLRUSA-N	244.334	3.227	30	40	BGEB	biogenic
CC(C)/N=C(/Nc1cccnc1)c1ccccc1	4051205	NFYMAGGQVBTMMK-UHFFFAOYSA-N	239.322	3.349	30	40	BGEB	
C/C(=N\Nc1nc(C)cs1)c1ccccc1	12200750	POYLZYIFZDRXST-GXDHUFHOSA-N	231.324	3.288	30	40	BGEB	
N#CCCc1c(Cl)cccc1Cl	39269047	OKJBFZSVXLUOBS-UHFFFAOYSA-N	200.068	3.450	30	40	BGEB	
N#Cc1cc(Br)sc1C1CC1	1848351060	OCKVZWVJSHYEBO-UHFFFAOYSA-N	228.114	3.260	30	40	BGEB	
N#Cc1ccccc1NC1CCCCC1	19921830	IMLPFRMXARKTPF-UHFFFAOYSA-N	200.285	3.303	30	40	BGEB	
CC(C=O)(c1ccccc1)c1ccccc1	36467281	HMMWEJUBAXMERM-UHFFFAOYSA-N	210.276	3.192	30	40	BGEB	in-vitro
C=C(C)CCc1cc(OC)ccc1OC	43208795	KPQFIJYHJWLVIJ-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
CCCCCCCNCc1ccccn1	101414457	ACJGZVRERQWADD-UHFFFAOYSA-N	206.333	3.142	30	40	BGEB	
CCSc1nc2ccc(OC)cc2cc1C#N	422037	NCOJTEWHCDVDKH-UHFFFAOYSA-N	244.319	3.227	30	40	BGEB	
C(=N/N1CCCCCC1)\c1c[nH]c2ccccc12	1730485	WXQZVIWSWXIOGY-SFQUDFHCSA-N	241.338	3.378	30	40	BGEB	
CCO/C=N/c1sc2c(c1C#N)CC[C@@H](C)C2	2296616	IEHONSQTXGWTKD-KOLYXTFFSA-N	248.351	3.441	30	40	BGEB	
Cc1ccc2nc(N3CCCC3)c(C#N)cc2c1	19801438	UTPWDGCHNOZULN-UHFFFAOYSA-N	237.306	3.015	30	40	BGEB	
C=C(C)CN1CCN(c2cccc(C)c2C)CC1	32753281	BZCJIOGSWKCRBZ-UHFFFAOYSA-N	244.382	3.002	30	40	BGEB	
OC1(C#Cc2cc(F)cc(F)c2)CCCCC1	95631879	DDPXQNDBWVGOEJ-UHFFFAOYSA-N	236.261	3.012	30	40	BGEB	
Cc1cc(O)ccc1N/C=C1/CCC[C@H](C)C1=O	101358341	LJXUPANSBBIXSR-JMZICWNOSA-N	245.322	3.386	30	40	BGEB	
C1=C[C@H]2C[C@H]1C[C@H]2/C=N/N=C/[C@H]1C[C@@H]2C=C[C@@H]1C2	104166293	GDSUFDQAFYAQIL-VWSSWSQFSA-N	240.350	3.467	30	40	BGEB	
C=CCC[C@@H](C(=O)OCC)c1ccccc1	186813099	CHIJEHMDGXCQKK-CYBMUJFWSA-N	218.296	3.300	30	40	BGEB	
CC(C)CCn1cc(C#C[Si](C)(C)C)cn1	216571673	WZKIUJKFYZHLMW-UHFFFAOYSA-N	234.419	3.158	30	40	BGEB	
N#C/C(=N\c1ccccc1)c1ccccc1	17286831	NPUCOHNCJJHBCA-JQIJEIRASA-N	206.248	3.331	30	40	BGEB	
N#C[C@H](c1ccc(Cl)cc1)N1CCCC1	19934426	DMRDHKMBZCMILS-GFCCVEGCSA-N	220.703	3.000	30	40	BGEB	
CC(=O)/C=C/c1ccc(Cc2ccccc2)o1	22113294	DHACLDRXELOTQA-BQYQJAHWSA-N	226.275	3.473	30	40	BGEB	
C[C@@H](C#N)Sc1ncc(-c2ccc(F)cc2)o1	40034387	RYBYLQQRYLIIDV-QMMMGPOBSA-N	248.282	3.485	30	40	BGEB	
C[C@H](c1ccccc1)c1ncccc1C#N	75842017	SXBHKSUGQUSVSI-LLVKDONJSA-N	208.264	3.105	30	40	BGEB	
CC(C)(C=O)c1c(F)cccc1Br	107087358	JWYWGXHGOQTSRX-UHFFFAOYSA-N	245.091	3.065	30	40	BGEB	
CCCCCCCC[n+]1ccc(C#N)cc1	1723773	BGRZQXKMVBMONC-UHFFFAOYSA-N	217.336	3.206	30	40	BGEB	
CCC/C=C(/C=N/c1ncccn1)CC	6397228	IYSGRNHYUFMNCJ-HTYBMYLDSA-N	203.289	3.315	30	40	BGEB	
C/C(N)=N/c1cccc(Cl)c1Cl	62987058	YZVNHDOZTGCCEE-UHFFFAOYSA-N	203.072	3.002	30	40	BGEB	
CCS[C@H]1CCC[C@@H]1Nc1ccc(C#N)cn1	78996798	YLLUQXOIBOYPCJ-RYUDHWBXSA-N	247.367	3.039	30	40	BGEB	
COc1ccc(C/N=C/c2ccc(O)cc2)cc1	100033173	MHTPFUFYAVQSAG-MHWRWJLKSA-N	241.290	3.020	30	40	BGEB	
Cc1occc1[S@@](=O)CCCC(C)(C)C#N	189638274	XLKASWOPJXSCSM-INIZCTEOSA-N	239.340	3.026	30	40	BGEB	
C=C1[C@@H](O)C[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	4026824	DJYWGTBEZVORGE-DYTIKBOPSA-N	220.356	3.386	30	40	BGEB	biogenic,in-vitro
COc1ccc(NC2(C#N)CCCCC2)cc1	4059283	LPPFXMNSDKCUPN-UHFFFAOYSA-N	230.311	3.334	30	40	BGEB	
C=CCCC(=O)N1CCCc2cccc(C)c21	60364866	BDPPFCVQIFZPGJ-UHFFFAOYSA-N	229.323	3.240	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1sc(C)nc1C	662083507	FEBSJQXDEQNQQU-BETUJISGSA-N	248.395	3.443	30	40	BGEB	
C=CCOP(=O)(OCC=C)C(=C)C	1676910	PIWXMVUOAHKIJP-UHFFFAOYSA-N	202.190	3.118	30	40	BGEB	
N#Cc1ccc(CN2CCc3ccccc32)cc1	8308259	YVXHIPNBXNGHNZ-UHFFFAOYSA-N	234.302	3.121	30	40	BGEB	in-vitro
CC(C)(C)/C(=N\[N+](C)(C)C)c1ccccc1	31947624	FOCSFESPDDSJEL-SQFISAMPSA-N	219.352	3.143	30	40	BGEB	
N#CC1(N2CCCCC2)C2CC3CC(C2)CC1C3	51129616	VLDKLTUXICYDAK-UHFFFAOYSA-N	244.382	3.191	30	40	BGEB	
N#Cc1cc(Br)cc2ccccc12	71256796	VRZSNKJKJFKMBV-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
COc1ccc(N/C=C/C(=O)c2ccoc2)cc1	100326565	USVODSLVVYMWLD-SOFGYWHQSA-N	243.262	3.097	30	40	BGEB	
C[C@@H](O)CC=Nc1cccc2ccccc12	254746429	AHTUGIHOEPIEAY-LLVKDONJSA-N	213.280	3.313	30	40	BGEB	
C/N=C(/Nc1ccc(Cl)cc1)c1ccncc1	4052645	FROVJBUIAZNRER-UHFFFAOYSA-N	245.713	3.224	30	40	BGEB	
COc1cccc(NCc2cc(C#N)cs2)c1	93492447	ROIHZQOIDCEJSV-UHFFFAOYSA-N	244.319	3.240	30	40	BGEB	
C=CCNCc1ccc(C)c(C)c1OC(C)C	95094906	AIAMXNMZLKBLTM-UHFFFAOYSA-N	233.355	3.366	30	40	BGEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/O)cc21	113813776	SXFPBEHUVVTMOG-CXUHLZMHSA-N	244.338	3.435	30	40	BGEB	
O=[N+]([O-])c1cc(/C=N\C2CCCCC2)ccc1O	408904184	GAIYRENJSTYBLQ-ZROIWOOFSA-N	248.282	3.052	30	40	BGEB	
CC(=O)/C=C(/CC(C)C)OC(=O)c1ccccc1	1706865	HEWGBYDMPBZSRB-UVTDQMKNSA-N	246.306	3.362	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccccc2O)c1	16980542	LEPWMCBGSMIEGT-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
C[C@@H](C#N)C(=O)c1ccc(C(C)(C)C)cc1	36935041	RLKHXDXWNGUNBN-JTQLQIEISA-N	215.296	3.326	30	40	BGEB	
CCC[C@@H](C)C(=O)c1ccccc1C#N	308841018	YUBQPQBCMDCPGI-SNVBAGLBSA-N	201.269	3.177	30	40	BGEB	
CC(=O)c1ccc(C2(C#N)CCCC2)s1	1888888035	MEHKHOCQTKEUFR-UHFFFAOYSA-N	219.309	3.286	30	40	BGEB	
C=C1C[C@@H](C)O[C@@H](c2ccc(OC)cc2)C1	519448	BSXHLCJSJGZNFC-BXUZGUMPSA-N	218.296	3.491	30	40	BGEB	
C=C(C)CCc1ccccc1C(=O)OCC	2245351	JZLZWHUNXHQKTH-UHFFFAOYSA-N	218.296	3.372	30	40	BGEB	
Cc1ccc(-c2csc(CC#N)n2)c(C)c1	19422046	HRQKEOYGCJSGDW-UHFFFAOYSA-N	228.320	3.493	30	40	BGEB	
CCOC(=O)[C@H](C#N)c1cccc2ccccc12	34606826	KKTUFQSUPDWXSB-CQSZACIVSA-N	239.274	3.010	30	40	BGEB	in-vitro
C=C(C)C(=O)c1cc(Br)ccc1F	84070049	FYQJNCAMDKPARD-UHFFFAOYSA-N	243.075	3.347	30	40	BGEB	
O=C(O)[C@@H](S)c1cc(Cl)ccc1Cl	85482983	CRTGVRQQKMHWLD-ZETCQYMHSA-N	237.107	3.049	30	40	BGEB	
C=CCOc1ccc(/C=C/C(C)=N/O)cc1	100452642	GZTPGORZSGFMCE-CTLAPNPFSA-N	217.268	3.115	30	40	BGEB	
FC1=CC(F)(F)C(F)(F)C(F)(F)C1(F)F	103531957	MLVFVGWXXSLCMI-UHFFFAOYSA-N	244.056	3.395	30	40	BGEB	
Cn1cccc1/C=N\c1ccc(Cl)cc1O	409086150	FXXXNARYNIBYGY-ZSOIEALJSA-N	234.686	3.135	30	40	BGEB	
CC(C)(C)CCOc1ccc(C#N)cc1	42274058	VJDFSGLGXPUZQE-UHFFFAOYSA-N	203.285	3.373	30	40	BGEB	
O/N=C(\Cl)c1c[nH]c2c(Cl)cccc12	228914861	DPMSBGIQLRWCHU-LCYFTJDESA-N	229.066	3.196	30	40	BGEB	
CC1(C)OB([C@@H]2C[C@H]3CC[C@H]2C3)OC1(C)C	514251814	CNSYSSKZSIOBBT-GARJFASQSA-N	222.137	3.269	30	40	BGEB	
O=C(C=Cc1ccccc1)c1ccc(O)cc1	1857775585	UAHGNXFYLAJDIN-UHFFFAOYSA-N	224.259	3.288	30	40	BGEB	
CC(C)C(=O)[C@@H](C#N)c1cccc(Cl)c1	36930587	PVKHTKVWFVRUDT-NSHDSACASA-N	221.687	3.172	30	40	BGEB	
OC1(C#Cc2cccc(Cl)c2)CCCCC1	95631763	BGXAXSDNOKFLFS-UHFFFAOYSA-N	234.726	3.387	30	40	BGEB	
CC1=NOC(=O)/C1=C/c1cccc2ccccc12	102917279	JTAYVQUQWUDFTE-NTEUORMPSA-N	237.258	3.156	30	40	BGEB	
Cc1ccccc1C(=O)Nc1cccc(C#N)c1	38855	OYKHWISHEYHDKB-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CNCc1ccco1	519638	QFRCDAQAQCMDPU-SNPRPXQTSA-N	249.354	3.129	30	40	BGEB	biogenic
Cc1ccc(C(=O)Nc2sccc2C#N)cc1	2642277	MECBNEOJSLBUIH-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
O=C(Sc1ccccc1)[C@H]1OC12CCCCC2	5105844	HOAVZFYGAULHBP-GFCCVEGCSA-N	248.347	3.407	30	40	BGEB	
O=C1C=CC(=S2CCCC2)c2ccccc21	82077712	TYXGWNTYNTZQLI-UHFFFAOYSA-N	230.332	3.022	30	40	BGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NC(C)(C)C)C2	100261406	YFHUIBVOBWLDFX-ABAIWWIYSA-N	235.371	3.284	30	40	BGEB	
COc1ccc(C)cc1C(=O)C=C(C)C	169161969	WLWRJAYBFAHCMI-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
Clc1ccccc1C#CBr	1772820731	QZCWPDXUWRXFAH-UHFFFAOYSA-N	215.477	3.044	30	40	BGEB	
CCCCCCCCC(=O)OC[C@H]1CCCO1	1696058	GCUTVTDJGSAKLY-CYBMUJFWSA-N	242.359	3.459	30	40	BGEB	
CC/C=C(\C)[C@@](C#N)(CC)C(=O)OC(C)C	1714011	USSAGRWOONMWRP-YKWSONSWSA-N	223.316	3.214	30	40	BGEB	
CC(C)CCNC1=CC(=O)C[C@@H](c2ccco2)C1	4566728	HDQZLUUKSPWBDT-LBPRGKRZSA-N	247.338	3.246	30	40	BGEB	
N#Cc1cccc(COC2CCCCC2)c1	19441133	JQGDTFRTSCPCOT-UHFFFAOYSA-N	215.296	3.408	30	40	BGEB	in-vitro
C=CCc1ccc(OC(F)(F)F)c(F)c1	95631395	MMXYOGTXKHXLDX-UHFFFAOYSA-N	220.165	3.453	30	40	BGEB	
Cc1ccccc1Nc1ccncc1C#N	259777417	RWOUEQCWDROCJO-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
C/C=C/C(=O)c1ccc(OC)c(C(F)(F)F)c1	575243085	WTWYKQQCZSLEKJ-ONEGZZNKSA-N	244.212	3.473	30	40	BGEB	
CCCOc1c(Cl)cc(C#N)cc1OC	2767212	RRKSJUONQCFLEL-UHFFFAOYSA-N	225.675	3.009	30	40	BGEB	in-vitro
CC(C)CCNc1cccc(F)c1C#N	35133949	BIUFRFJKBDXUFX-UHFFFAOYSA-N	206.264	3.155	30	40	BGEB	
N#Cc1cccc(-c2nc3ccccc3o2)c1	41127482	RJKKXDKJSLDBLF-UHFFFAOYSA-N	220.231	3.366	30	40	BGEB	
Cc1cc(C)c(C#N)c(OCC(C)C)c1	96526179	UOUGRHDRCLVMMF-UHFFFAOYSA-N	203.285	3.210	30	40	BGEB	
CC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)=C(/C)O	101139340	XCISIJJGPREOGK-FREZGGHOSA-N	249.226	3.057	30	40	BGEB	
CCCC[C@](O)(C#Cc1ccccc1)CC	2390316	MIVGYFVSMBKLHD-HNNXBMFYSA-N	216.324	3.369	30	40	BGEB	
O=C(/C=C/c1ccccc1)c1cccc(O)c1	4726187	PACTXFWSVIDIEX-MDZDMXLPSA-N	224.259	3.288	30	40	BGEB	
C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C)cc1	8691203	VGYSBGIXZRPULD-VQHVLOKHSA-N	243.228	3.442	30	40	BGEB	
N#CCC(=O)c1c(Cl)cccc1Cl	19422324	KCHWJFVEFMTLFE-UHFFFAOYSA-N	214.051	3.090	30	40	BGEB	
N#CC1(c2ccccc2C(F)(F)F)CC1	75934330	QSLCJTORRXCOIC-UHFFFAOYSA-N	211.186	3.261	30	40	BGEB	
C=C1CCC(NC(=O)CC(C)(C)C)CC1	618257567	XXZAUYGHINBVOX-UHFFFAOYSA-N	209.333	3.038	30	40	BGEB	
N#Cc1ccccc1NC(=O)NC1CCCCC1	3159690	ZKHOJZXWQOHKMP-UHFFFAOYSA-N	243.310	3.012	30	40	BGEB	biogenic
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC(=O)C=C3CC[C@@H]2C1	4430119	FZBFFQIUPYHEAP-UAXWRAGISA-N	246.350	3.307	30	40	BGEB	
C=CCNC(=O)c1cc2cc(Cl)ccc2o1	8074897	RVTCSIJBGXFSON-UHFFFAOYSA-N	235.670	3.002	30	40	BGEB	
CN(C)Cc1ccc(-c2ccccc2C#N)cc1	12505847	IVTBYGAHXYCWQD-UHFFFAOYSA-N	236.318	3.287	30	40	BGEB	in-vitro
Cc1cc(-c2ccccc2Cl)c(C#N)c(N)n1	20841697	VBVGNASCEHDWOX-UHFFFAOYSA-N	243.697	3.164	30	40	BGEB	
N#CCNCc1ccc(-c2cccc(Cl)c2)o1	22076601	YIJQNYHFDPJPRO-UHFFFAOYSA-N	246.697	3.213	30	40	BGEB	
C=CCOc1cccc(C(F)(F)F)c1	39320353	BQYPFVNBCSJOTG-UHFFFAOYSA-N	202.175	3.270	30	40	BGEB	
N#CCCSc1nnc(C2CCCCC2)o1	40456942	SVHLNOPKPQALLY-UHFFFAOYSA-N	237.328	3.123	30	40	BGEB	
CC[C@H](CC#N)NCC[C@H](C)c1ccccc1	54184076	ZFXGGBBWOJDRBB-DZGCQCFKSA-N	230.355	3.462	30	40	BGEB	
C=C(C)C(=O)c1cc(Cl)ccc1OC	71518062	KTXYGYXJXWJRLX-UHFFFAOYSA-N	210.660	3.107	30	40	BGEB	
Cc1cc(CSCc2ccc(C#N)cc2)no1	72273126	PJWNLMHLWDKLTP-UHFFFAOYSA-N	244.319	3.288	30	40	BGEB	
C=CC[C@@H](O)c1ccc(CC(C)C)cc1	84194193	PJIAESCRZTYNKC-CQSZACIVSA-N	204.313	3.495	30	40	BGEB	
COc1cc(/C=N\C2CCCCC2)ccc1O	103057306	NTDSSWNLPJFUGE-GDNBJRDFSA-N	233.311	3.152	30	40	BGEB	
C=CCOc1ccccc1C(OCC)OCC	1570915	HYRQKPRFCAWQAI-UHFFFAOYSA-N	236.311	3.323	30	40	BGEB	
CC(C)N/C(Cc1ccccc1)=N/C(C)(C)C	1572363	BZPPHJHIYGMVIR-UHFFFAOYSA-N	232.371	3.424	30	40	BGEB	
O=C(/C=C/c1cccc(F)c1)c1ccc[nH]1	4317040	UKHJMDYKTDTNPG-VOTSOKGWSA-N	215.227	3.050	30	40	BGEB	
Cc1ccccc1N/N=C/c1ccccc1O	7892095	OIBLAWRCABMKNF-XNTDXEJSSA-N	226.279	3.147	30	40	BGEB	
N#Cc1ccc(CNc2cccc3[nH]ncc23)cc1	37783864	LNSRKEAKHZLNAW-UHFFFAOYSA-N	248.289	3.047	30	40	BGEB	
CC[C@](O)(C#Cc1ccccc1)c1ccccc1	67319264	VWWIOXWPPIIOET-KRWDZBQOSA-N	236.314	3.336	30	40	BGEB	
N#CCc1c(F)ccc(Br)c1Cl	88285289	CMXWYLCYVCFYRI-UHFFFAOYSA-N	248.482	3.308	30	40	BGEB	
CC(C)C(=O)/C=C/c1c[nH]c2ccccc12	3163511	LKWRBFKJCMMGSC-BQYQJAHWSA-N	213.280	3.406	30	40	BGEB	
C[C@H]1C[C@](CC#N)(c2ccccc2)[C@H](C)CN1C	4763958	UVJQLTGNJZDRIA-YCPHGPKFSA-N	242.366	3.198	30	40	BGEB	
CC1=C/C(=N\Nc2nncc3ccccc23)CC1	7778611	QMABNKBSABFQEF-VBKFSLOCSA-N	238.294	3.138	30	40	BGEB	
C=CCSc1nccc(-c2cccs2)n1	8925717	HEPFIWLKXAMAKC-UHFFFAOYSA-N	234.349	3.483	30	40	BGEB	
C=CCCCCCC[C@H](CCC(=O)O)C(=O)O	31163538	VQHQSUSDPCTSEX-LLVKDONJSA-N	242.315	3.079	30	40	BGEB	biogenic,in-vitro
C=C(Br)Cc1cc(F)cc(F)c1	63457947	QVQUVTNCAAMBTB-UHFFFAOYSA-N	233.055	3.416	30	40	BGEB	
Cc1c([C@@H]2CCCO2)nc(Cl)c(C#N)c1C	96509713	ROBRYPWHRSTWDG-JTQLQIEISA-N	236.702	3.075	30	40	BGEB	
Nc1ccc(C=CC(=O)c2ccccc2)cc1	1911694245	ODCATTUUPYWMMI-UHFFFAOYSA-N	223.275	3.165	30	40	BGEB	
N#Cc1c(Br)sc2c1CCCC2	4681017	PJGMUCOJAKFGMB-UHFFFAOYSA-N	242.141	3.261	30	40	BGEB	
C[C@@H](S)C[C@@H]1CC[C@@H](C)[C@@H](S)C1	4775692	FNVCNCIKDPBTAK-IMSYWVGJSA-N	204.404	3.429	30	40	BGEB	
COc1ccc(/C=N\c2ccc(O)cc2)cc1	17918772	YONXPYGTYHMKDH-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
C=C(Br)Cc1cccc(F)c1C#N	43208818	WEFCDDHUFQMOHZ-UHFFFAOYSA-N	240.075	3.148	30	40	BGEB	
N#Cc1cc(Br)cc2ccc(O)cc12	95611340	RGAMVVJGWSZBFJ-UHFFFAOYSA-N	248.079	3.180	30	40	BGEB	
C=CC[C@@H]1N[C@@H]2C[C@@H](C)[C@@H]1c1ccccc12	100008552	WVEZEGUHXBTLMA-AQNFWKISSA-N	213.324	3.399	30	40	BGEB	
C=CCn1c(CC2CCCCC2)ccc1C(=O)O	226024171	VFHFXGUHAUWSNT-UHFFFAOYSA-N	247.338	3.495	30	40	BGEB	
CC1=NN([C@@H](C#N)c2ccccc2)C(C)(C)C1	519906	AIWZKEFQISYEKU-ZDUSSCGKSA-N	227.311	3.111	30	40	BGEB	biogenic
Cc1ccc(/N=C/c2cc(C)ccc2O)nc1	5337119	XHMQYYAWSZPZLC-CXUHLZMHSA-N	226.279	3.155	30	40	BGEB	
N#Cc1cccc(COc2cccc(F)c2)c1	19804918	LEDVJPDUNWWLRJ-UHFFFAOYSA-N	227.238	3.276	30	40	BGEB	in-vitro
C=C(C)C(=O)c1cc(C)c(OC)cc1C	71508931	LUHBVHCSOOIBFJ-UHFFFAOYSA-N	204.269	3.071	30	40	BGEB	
C=C(Br)Cc1ccccc1F	71795138	GEPFDTJCIOLMCU-UHFFFAOYSA-N	215.065	3.277	30	40	BGEB	
CCCc1cc(Cl)nc(Cl)c1C#N	96515782	SUTYTFWFCGRRAK-UHFFFAOYSA-N	215.083	3.213	30	40	BGEB	
N#Cc1cccn1-c1ccc(F)c(Cl)c1	223741264	BCTFYVYTTMGMHZ-UHFFFAOYSA-N	220.634	3.141	30	40	BGEB	
C=CCn1c(C=O)ccc1Cc1ccccc1	226027829	SNCVZZBAGKWNBY-UHFFFAOYSA-N	225.291	3.077	30	40	BGEB	
COc1ccc(C(F)(F)C23CC(C#N)(C2)C3)cc1	575624136	LARIMKNAGSZYHO-UHFFFAOYSA-N	249.260	3.481	30	40	BGEB	
Cc1ccc2cc(/C=N/C(C)(C)C)c(=O)[nH]c2c1	1268925	KDRCQMWMQKXLRN-CXUHLZMHSA-N	242.322	3.054	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@H]12	1567077	PXOYOCNNSUAQNS-YYWQGFNFSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
CC(C)Cc1ccc([C@@H](C)C=NO)cc1	299888684	TVVYFXMDNBMONX-NSHDSACASA-N	205.301	3.449	30	40	BGEB	
Cc1cc(Cl)c(C#Cc2ccccc2)c(=O)o1	384466	ZVLFGPCXNRCGPT-UHFFFAOYSA-N	244.677	3.001	30	40	BGEB	
CC(C)(C)CC(=O)c1ccc(C#N)cc1	2514140	CVJXFSMSODVEKY-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
N#CCCCCC(=O)c1cnccc1Cl	91676220	ZWCVEHGXDKIGSY-UHFFFAOYSA-N	222.675	3.002	30	40	BGEB	
CCOc1ccc(/N=C(C)/C(C)=N\O)cc1	104354630	VDNGBNIHCFLYJD-ITAGJCAXSA-N	220.272	3.028	30	40	BGEB	
C=CCCC(=O)c1cccc(C(=O)OCC)c1	575362170	KTEPNFIMMNMWIV-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
CC[C@H](c1ccco1)[C@@H](C#N)C(=O)OC(C)(C)C	4887159	BAQZABMJCMGYFW-WDEREUQCSA-N	249.310	3.255	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(F)cc1	95632483	JEEXPGYSJRTAOE-AWEZNQCLSA-N	220.287	3.118	30	40	BGEB	
CN(C)/C=N\c1ccc(Cl)c(Cl)c1	100367367	JMBHBSJRJMMZLO-SDQBBNPISA-N	217.099	3.215	30	40	BGEB	
CCc1cc([N+](=O)[O-])ccc1-c1ccc(C#N)o1	226314934	ITMKWLPNMWTEDS-UHFFFAOYSA-N	242.234	3.289	30	40	BGEB	
N#CC12CC(c3cc(Cl)nc(Cl)c3)(C1)C2	575624099	GCJZDHGOPWIPNE-UHFFFAOYSA-N	239.105	3.334	30	40	BGEB	
CCCC[N+](CCCC)(CCCC)CC(=O)O	1871186	WPZFEQJLLDASJG-UHFFFAOYSA-O	244.399	3.288	30	40	BGEB	
N#C[C@@H]1Sc2ccccc2-n2cccc21	5593822	YAPOHDRLWFYBPW-LBPRGKRZSA-N	212.277	3.148	30	40	BGEB	
N#CCN(CCC(F)(F)F)C1CCCCC1	84543957	HMPCCNXTDGXGMC-UHFFFAOYSA-N	234.265	3.097	30	40	BGEB	
Cc1c([C@H]2CCCO2)nc(Cl)c(C#N)c1C	96509714	ROBRYPWHRSTWDG-SNVBAGLBSA-N	236.702	3.075	30	40	BGEB	
CC(C)n1c(CCCC#N)nc2ccccc21	225296126	WGNMGJJOQKMAMP-UHFFFAOYSA-N	227.311	3.463	30	40	BGEB	
Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	17779303	QXQWZMAEJYCEIG-CXUHLZMHSA-N	239.274	3.474	30	40	BGEB	
N#Cc1cccnc1SCc1ccccc1	19846573	XMKZNELJNRWNDM-UHFFFAOYSA-N	226.304	3.246	30	40	BGEB	
N#Cc1ccc2[nH]c3ccc(C#N)cc3c2c1	34452798	TZXYZCGWHFCFDX-UHFFFAOYSA-N	217.231	3.064	30	40	BGEB	
N#CCCCSc1ccc2c(c1)OCCCO2	58247845	WKQDDACEEBCVRL-UHFFFAOYSA-N	249.335	3.244	30	40	BGEB	
N#Cc1ccc(-c2ccccc2F)nc1S	62720732	ZOLCCMWMQVMQOR-UHFFFAOYSA-N	230.267	3.048	30	40	BGEB	
Cc1cccc(/C=C/C(=O)c2ccco2)c1	71977201	QRFLECZOQGLQKP-BQYQJAHWSA-N	212.248	3.484	30	40	BGEB	
CCO/C=C1/C[C@H](C(C)(C)C)CCC1=O	82556870	CIBCWQKMEUFPAA-DWOQACPDSA-N	210.317	3.322	30	40	BGEB	
O/N=C/c1sc2ccccc2c1Cl	100468138	KSSLVPQWNVMGLB-VZUCSPMQSA-N	211.673	3.363	30	40	BGEB	
Cn1cccc1/C=N/c1cccc(Cl)c1	409095115	GUJCJTSTGRGHFO-NTEUORMPSA-N	218.687	3.429	30	40	BGEB	
CCCCCCCCCCC[C@H](O)C(=O)O	2558058	KCEUZVYQPROALO-LBPRGKRZSA-N	230.348	3.353	30	40	BGEB	biogenic,in-vitro
N#CCCCCNC1(c2ccccc2F)CC1	96491955	UDPKAVNFZKBNND-UHFFFAOYSA-N	232.302	3.098	30	40	BGEB	
Cc1ccc(/N=C/c2ccccc2O)cc1	100033292	LXHFZWNBMULGIO-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
C[C@H](C#N)Sc1ccc2ccccc2n1	44865742	SUAPAPKHINGSOR-SECBINFHSA-N	214.293	3.239	30	40	BGEB	
CCCC(=O)N(CCC#N)c1cccc(C)c1C	69780213	YEYWMMRMFAGMHY-UHFFFAOYSA-N	244.338	3.350	30	40	BGEB	
C[C@@H](Cc1ccc(Cl)cc1)N(C)CCC#N	71914921	ODMLSGNOHYSANR-NSHDSACASA-N	236.746	3.116	30	40	BGEB	
CC/C(Cl)=N/OC(=O)Nc1cccc(F)c1	97964191	JDUVONAZCOVDSU-ZROIWOOFSA-N	244.653	3.337	30	40	BGEB	
CC(C)([C@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1	100473438	HVMHLMJYHBAOPL-XNBXPENISA-N	236.355	3.148	30	40	BGEB	
Cc1ccc(-n2c(N)c(C#N)sc2=S)cc1	555845	XPSDGXOQECJBBM-UHFFFAOYSA-N	247.348	3.031	30	40	BGEB	
Oc1ccccc1/C=N\c1cc(F)cc(F)c1	17701089	ILAVWIXWPTVLDS-PXNMLYILSA-N	233.217	3.421	30	40	BGEB	
C=CCNC(=O)c1oc2c(Cl)cccc2c1C	32999825	XKPHUQMWXOFUNM-UHFFFAOYSA-N	249.697	3.310	30	40	BGEB	
COc1ccccc1C(=O)/C=C/c1ccc(C)o1	71977149	PCHPCMWPIXXVPA-MDZDMXLPSA-N	242.274	3.493	30	40	BGEB	
CC(C)CCc1c(N)cc(C#N)n1CC(C)C	225852170	BXSUWFVOYAKHMX-UHFFFAOYSA-N	233.359	3.187	30	40	BGEB	
Cc1cccc(NC(=S)NN=C2CCCC2)c1	46110	HQVXOPIUEDYSHB-UHFFFAOYSA-N	247.367	3.211	30	40	BGEB	
CC1(C)CC(=O)C2=C(C1)O[C@H]1CCCC[C@@H]21	102685	JDJDXJJZYDSTLY-KOLCDFICSA-N	220.312	3.219	30	40	BGEB	
CC(C)(C)C(=O)/C=C\c1cccc([N+](=O)[O-])c1	17197570	OAPXFIOFZBKQKD-FPLPWBNLSA-N	233.267	3.223	30	40	BGEB	
CCN(CC)[C@H](C#N)c1ccc(Cl)cc1	19934424	QKGVKCDQTSQNBN-GFCCVEGCSA-N	222.719	3.246	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1	34275064	QHPZFCYUEUTYCH-CMDGGOBGSA-N	211.264	3.219	30	40	BGEB	
Cc1ccc(C#Cc2cccc(N)c2)c(C)c1	37547833	VMIQKSNHHDRUAW-UHFFFAOYSA-N	221.303	3.285	30	40	BGEB	
CCN(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC	100362955	IUPFRAHKPNPJPI-AHTHPSCYSA-N	235.371	3.237	30	40	BGEB	
CCOC(=O)C(C#N)([C@@H](C)CC)[C@@H](C)CC	1716516	RBDHCHFXJCUHBI-QWRGUYRKSA-N	225.332	3.152	30	40	BGEB	
C=CCOc1ccc(CNC(C)(C)C)cc1	3442044	XQXWCCWVAVPCPP-UHFFFAOYSA-N	219.328	3.140	30	40	BGEB	
C=CCNC(=O)CCc1ccc(C(C)(C)C)cc1	10331040	GYOKRNKKKHEVAI-UHFFFAOYSA-N	245.366	3.219	30	40	BGEB	
Cc1ccc2cc(CC#N)c(Cl)nc2c1	11985264	BLBQRSWZFXIQND-UHFFFAOYSA-N	216.671	3.263	30	40	BGEB	
COc1ccc(C(C)=O)cc1C(=O)C=C(C)C	13306639	ZHHUKOQYRGQWAS-UHFFFAOYSA-N	232.279	3.047	30	40	BGEB	biogenic
O=C(C#Cc1ccccc1)/C=C/Nc1ccccc1	100955162	XEDYHTMZPSNPDG-BUHFOSPRSA-N	247.297	3.233	30	40	BGEB	
N#CC1(c2c(F)cccc2F)CC=CC1	199538972	AHKONFHBQAGILY-UHFFFAOYSA-N	205.207	3.076	30	40	BGEB	
CCc1ccc(-c2ccc(C#N)cc2)nc1	361816	TUENMDWVPMFBFB-UHFFFAOYSA-N	208.264	3.183	30	40	BGEB	
CCCC[C@H]1C[C@H]1C(=O)Nc1ccccc1C#N	3159836	GEESAPUSYPJQBJ-WCQYABFASA-N	242.322	3.323	30	40	BGEB	
Cc1noc(/N=C/c2ccccc2)c1C	16971438	LQGHNAPMNCRCME-MDWZMJQESA-N	200.241	3.042	30	40	BGEB	
Cc1noc(C)c1/N=C/c1ccc(F)c(F)c1	58406433	VKTMCKDQIMSQQX-GIDUJCDVSA-N	236.221	3.320	30	40	BGEB	
C#C[C@@H](O)c1ccc(-c2ccccc2)cc1	83052924	SMNBUSQNMDEOBE-OAHLLOKOSA-N	208.260	3.020	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/Cc2ccccc2)cc1	100292576	FAIXPVPVFGXBEI-RVDMUPIBSA-N	240.262	3.214	30	40	BGEB	
N#Cc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@H]31	101046538	UAMXDFMEEJJIGE-GLIFJJLQSA-N	207.276	3.025	30	40	BGEB	
Cc1ccccc1/N=C\c1cccc(O)c1	103752201	JOUKSLPTDJSQHZ-GDNBJRDFSA-N	211.264	3.451	30	40	BGEB	
COc1ccc([C@@H]2CC(=O)C=C(Cl)C2)cc1	1024329	SPUIUBJZTMALLG-JTQLQIEISA-N	236.698	3.264	30	40	BGEB	
COc1cccc(/C=N/Nc2ccc(C)cc2)c1	4922465	LECFJJMZPUSGLW-LFIBNONCSA-N	240.306	3.450	30	40	BGEB	
CC1=CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O	5232340	BYZYQYOUMAVMHK-HAFSJTIUSA-N	248.366	3.099	30	40	BGEB	
C=CCOc1ccc(CNCCC)cc1OCC	6324158	YZXDPJTZKUNOAL-UHFFFAOYSA-N	249.354	3.150	30	40	BGEB	
O=C(/C=C\c1ccccc1)c1cccc(O)c1	17314466	PACTXFWSVIDIEX-KTKRTIGZSA-N	224.259	3.288	30	40	BGEB	
Cc1[nH]c2ccc(/N=C/N(C)C)cc2c1C	17860168	UEWHPMBAVSALBY-RIYZIHGNSA-N	215.300	3.006	30	40	BGEB	
Cc1nc(SC(C)(C)C)ccc1C#N	72224898	QXXSKCWHJOOQNV-UHFFFAOYSA-N	206.314	3.152	30	40	BGEB	
CCC(=O)Nc1oc(-c2ccccc2)cc1C#N	144033	WMUSMRVZYJAMDW-UHFFFAOYSA-N	240.262	3.167	30	40	BGEB	
CC[C@@H](c1ccco1)[C@H](C#N)C(=O)OC(C)(C)C	1701777	BAQZABMJCMGYFW-MNOVXSKESA-N	249.310	3.255	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccc(F)cc2)cc1	12574368	PSZBLFDDXLQCSR-OQLLNIDSSA-N	244.225	3.485	30	40	BGEB	
Cc1cccc(/N=C/c2ccccc2O)c1	17425271	YVRWJZWKCHZBQU-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
C=CCNC(=O)c1cc2ccc(C(C)C)cc2[nH]1	40069963	REANTTPYVZXFOM-UHFFFAOYSA-N	242.322	3.207	30	40	BGEB	
CCCCCCCC(=O)Nc1ccncc1	97941738	MPEDWMXFKAAMJC-UHFFFAOYSA-N	220.316	3.381	30	40	BGEB	
C=C(C)COC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	98175145	SHQHBLNDHKOVHM-ANNIKCPVSA-N	206.329	3.261	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NC1CCCCC1	663236340	SKNDYHAFLFYTNA-OKILXGFUSA-N	248.370	3.212	30	40	BGEB	
N#Cc1ccc2c(c1)[C@@H]1C=C[C@H]2[C@H]2C=C[C@H]12	45027961	FFGXWHCQENRNHP-OWTLIXCDSA-N	205.260	3.111	30	40	BGEB	
N#Cc1ccc(OCc2cc(F)cc(F)c2)cc1	85348056	PZZZLMWMJICQKT-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
CC(C)CC1(CNC(=O)C2(C#N)CCC2)CCC1	89821091	BERQVRZCKHDHPC-UHFFFAOYSA-N	248.370	3.013	30	40	BGEB	
N#Cc1cccc(NCc2cc(C#N)cs2)c1	93685115	SPPIXUMBONCUHE-UHFFFAOYSA-N	239.303	3.104	30	40	BGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1CC(C)C	225852448	GGYBFYZFDPPQOO-SNVBAGLBSA-N	219.332	3.111	30	40	BGEB	
CCCCCn1c(C#N)cc(N)c1OC(C)(C)C	225875321	FPOGBSASZPBNSC-UHFFFAOYSA-N	249.358	3.309	30	40	BGEB	
CC1(C)C[C@@H](/N=C/c2cccs2)CCO1	553983	POOGZCMSJZWHKP-YWEFTTLKSA-N	223.341	3.125	30	40	BGEB	
Cc1c(C#N)ccc2c3c([nH]c12)CCCC3	1724317	GGSRSZKYYOJDNX-UHFFFAOYSA-N	210.280	3.227	30	40	BGEB	
Cc1ccc(O)c(N/C=C2/CCC[C@H](C)C2=O)c1	12410412	NUYAXTQSGPHRCQ-AWPPVZKDSA-N	245.322	3.386	30	40	BGEB	
CC(C)/N=C(/c1ccccc1)N1CCCCC1	17122822	VHZZZJIPXJIKOX-NXVVXOECSA-N	230.355	3.328	30	40	BGEB	
O/N=C(\Cl)c1cccc2ccccc12	34217007	VDSBIVTXOOTQIP-QBFSEMIESA-N	205.644	3.214	30	40	BGEB	
CCCCCCCCSCCNC	60059888	XDUXETNUYXKOGG-UHFFFAOYSA-N	203.395	3.300	30	40	BGEB	
CC(=O)c1ccc(/N=C/[C@@H]2CCCCC2=O)cc1	100491490	CIDVWWGFLIWJFN-RKPNYOAGSA-N	243.306	3.351	30	40	BGEB	
Fc1ccc(/N=C/c2cccnc2)cc1F	3233360	QPRKLLOBORVPPM-LZYBPNLTSA-N	218.206	3.110	30	40	BGEB	
C=C(C)CCc1cccc(OC)c1OC	43208786	MCWCKJTXBRVGEV-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
CCc1ccc2oc(=O)c(C#N)c(C(C)C)c2c1	72220101	RCYCMRHQGUXGPT-UHFFFAOYSA-N	241.290	3.350	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N\c1ccccc1O	100372906	QWSNNIQHVZGAJP-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
N#Cc1cncc(Oc2ccc3c(c2)CCC3)c1	685937507	HMGVZELPNAREQT-UHFFFAOYSA-N	236.274	3.234	30	40	BGEB	
C=C1C[C@H](C)O[C@H](c2ccccc2OC(C)=O)C1	517739	RYNMOVZDIJBVBZ-NHYWBVRUSA-N	246.306	3.408	30	40	BGEB	biogenic
CCCCCCCN1C(=O)c2ccccc2C1=O	1599132	BJFUIMIMJILKSV-UHFFFAOYSA-N	245.322	3.253	30	40	BGEB	
CCCCCC[C@@H](C)[C@H](C#N)C(=O)OCC	1600461	HDLPOJMSYAOUAH-NEPJUHHUSA-N	225.332	3.296	30	40	BGEB	
CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N	3159839	GEESAPUSYPJQBJ-YPMHNXCESA-N	242.322	3.323	30	40	BGEB	
COc1ccc([C@]2(C#N)CCOC(C)(C)C2)cc1	6050277	DVOVAOKOPBLQHG-OAHLLOKOSA-N	245.322	3.046	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12	6481119	PXOYOCNNSUAQNS-XPGAZNKBSA-N	232.323	3.241	30	40	BGEB	
C=C(Br)Cc1cccc(N(C)C)c1	43208739	PRBLNTLRTDXEQF-UHFFFAOYSA-N	240.144	3.204	30	40	BGEB	
O=C(/C=C/c1ccc(F)cc1)c1cccc(O)c1	4649237	RSHHKKMLRZFLAF-RMKNXTFCSA-N	242.249	3.427	30	40	BGEB	
Cc1ccccc1/N=C/c1ccc2c(c1)OCO2	17967523	VWZPXXBBFSLBEW-CXUHLZMHSA-N	239.274	3.474	30	40	BGEB	
C#Cc1cccc(NC(=O)CC2CCCC2)c1	41636794	IOYUFSILGMWTSO-UHFFFAOYSA-N	227.307	3.187	30	40	BGEB	
CCCOc1ccc(C(=O)CC#N)cc1Cl	106679569	DGZXZHFZWQMPRU-UHFFFAOYSA-N	237.686	3.225	30	40	BGEB	
CCc1ccccc1-n1c(C)cc(C=NO)c1C	408965882	JPWZOCODCMKIHX-UHFFFAOYSA-N	242.322	3.465	30	40	BGEB	
N#CCSc1nc(C2CC2)nc2ccccc12	10838496	ZSEUHVYRZPYTEX-UHFFFAOYSA-N	241.319	3.123	30	40	BGEB	
CC(=O)/C=C/C=C1/N(C)c2ccccc2C1(C)C	36294037	HBKYTZJPJFSCEF-XHBXSBNISA-N	241.334	3.443	30	40	BGEB	
Cc1cc(SC(C)(C)C)ncc1/C=N/O	72223853	OQCPJVGJNSCDJL-NTUHNPAUSA-N	224.329	3.089	30	40	BGEB	
Cc1ccc2c(Cl)c(C#N)cnc2c1	85389674	YVVGHESZMVNECD-UHFFFAOYSA-N	202.644	3.068	30	40	BGEB	in-vitro
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(F)(F)F	100940424	VTCJAHCGQQPSAH-IDRQQSGSSA-N	248.244	3.386	30	40	BGEB	
CCCN1CCS/C1=N\c1ccccc1F	102958666	CRPCUXZCKZDBQJ-OWBHPGMISA-N	238.331	3.272	30	40	BGEB	
[N-]=[N+]=Nc1ccc(OC[C@H]2CCCO2)cc1	225769605	ZKJZOGJTXFXDID-LLVKDONJSA-N	219.244	3.186	30	40	BGEB	
C[S+](C)c1ccccc1NC(C)(C)C	5389996	GZQJBHYBLLGMCL-UHFFFAOYSA-N	210.366	3.134	30	40	BGEB	
COc1cc(Cl)c(OCC(C)C)c(C#N)c1	225288302	PUVASNWSMHOBHR-UHFFFAOYSA-N	239.702	3.255	30	40	BGEB	
C=C[C@H](NC(=O)OC(C)(C)C)c1ccccc1	72482047	MJONRYITNFCZGQ-LBPRGKRZSA-N	233.311	3.438	30	40	BGEB	
Cc1ccc(F)cc1C#CCO[C@@H]1CCCCO1	95632416	CUFAFYJYKVIDAU-OAHLLOKOSA-N	248.297	3.029	30	40	BGEB	
C=C(C)C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	100061170	IAXXETNIOYFMLW-UHIISALHSA-N	222.328	3.321	30	40	BGEB	
CC(C)=CC(=O)c1cc(F)c(F)cc1F	306953338	IANVIWAVWRIPKJ-UHFFFAOYSA-N	214.186	3.253	30	40	BGEB	
CC1(C)OB([C@H]2CC23CCC3)OC1(C)C	1535542399	AXCHXUZGLKMGFL-VIFPVBQESA-N	208.110	3.023	30	40	BGEB	
CCCC[C@@](C#N)(C(=O)OCC)C(C)(C)C	5784410	BRHICGDQENVCRF-CYBMUJFWSA-N	225.332	3.296	30	40	BGEB	
C=CCOc1ccc2ccccc2c1/C=N/O	15923885	ZWZMXMHJPULWOB-XNTDXEJSSA-N	227.263	3.213	30	40	BGEB	
C=C(C)C(=O)c1cc(Br)cs1	71535068	JNESPTQBIWCCRK-UHFFFAOYSA-N	231.114	3.269	30	40	BGEB	
CN(C)c1ccc(/N=C(\C#N)c2ccccc2)cc1	100375653	CGIGSJWVCYXZFH-FBMGVBCBSA-N	249.317	3.397	30	40	BGEB	
CC(C)/N=C(/Nc1ccccc1)c1cccnc1	4052279	OWNVDQMMAGVGIL-UHFFFAOYSA-N	239.322	3.349	30	40	BGEB	
N#C[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1	5729041	CRYXCUBJICPFNE-CYBMUJFWSA-N	247.301	3.413	30	40	BGEB	
N#Cc1cccc(-c2nnc(-c3ccccc3)o2)c1	16493646	KSMOSPFGGZHUGD-UHFFFAOYSA-N	247.257	3.275	30	40	BGEB	
C/C=C/C(=O)c1c(F)c(F)c(F)c(F)c1F	34544588	WGVLGTTYPVBBRL-NSCUHMNNSA-N	236.139	3.141	30	40	BGEB	
C/C=C/C(=O)c1cccc(Br)c1	101342079	NHMLNHIQDXWXAK-DUXPYHPUSA-N	225.085	3.208	30	40	BGEB	
Cc1ccc(/C=N/OCc2ccccc2C#N)o1	408588024	AZSRQUANOZXEQN-CXUHLZMHSA-N	240.262	3.010	30	40	BGEB	
CC1(C)CC(=O)C=C(NCc2ccc(F)cc2)C1	38113	SAIJHPGFACUKFE-UHFFFAOYSA-N	247.313	3.188	30	40	BGEB	
Cc1sc(C(=O)Nc2ccco2)c(C#N)c1C	802015	ZUSBDMQDCSKYPA-UHFFFAOYSA-N	246.291	3.082	30	40	BGEB	
CCCCCCCC(=O)N1CCCCC1	1690159	TVGAYIIEYDXHNK-UHFFFAOYSA-N	211.349	3.359	30	40	BGEB	
FC(F)(F)[C@@H]1C[C@@H](S)c2ccccc2O1	43464969	BTTWZRLWHSQWAO-BDAKNGLRSA-N	234.242	3.371	30	40	BGEB	
N#CCc1c(Cl)ccc(Br)c1F	75925825	ATZJTHLANLPVQT-UHFFFAOYSA-N	248.482	3.308	30	40	BGEB	
C[Si](C)(C)C1=C[C@@H]2CCCC[C@@H]2C1=O	195753026	CWBXDKVNKLNNKW-UWVGGRQHSA-N	208.377	3.179	30	40	BGEB	
Oc1ccc(C/N=C/c2ccccc2)cc1	12403035	GAWCDMWFZFICCP-XNTDXEJSSA-N	211.264	3.011	30	40	BGEB	
N#Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1	100361052	XPYCJPSKQBJAMV-ZHACJKMWSA-N	248.285	3.367	30	40	BGEB	
N#CCCNc1cccc(C(F)(F)F)c1	3263915	QUPPRGUWJCNCLM-UHFFFAOYSA-N	214.190	3.031	30	40	BGEB	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1S2	38392594	NCESZJDHEIYVMB-MRVPVSSYSA-N	231.320	3.415	30	40	BGEB	
C=CCOc1cc(F)cc(Br)c1	86336187	SDGUHJAZKCARDF-UHFFFAOYSA-N	231.064	3.153	30	40	BGEB	
CCO[C@H](C)OCC#Cc1ccc(Cl)cc1	95631810	HIQNUHWDMIIEDF-NSHDSACASA-N	238.714	3.091	30	40	BGEB	
N#Cc1cc(C(=O)Cc2cccs2)ccc1F	575361788	IDAUHPFTUXKLKN-UHFFFAOYSA-N	245.278	3.184	30	40	BGEB	
C=CC[C@@H](OC(C)=O)c1ccc(F)cc1	2056121248	PFRPODHPFPMFIA-GFCCVEGCSA-N	208.232	3.006	30	40	BGEB	
Cc1ccccc1C(=O)Nc1ccccc1C#N	125380	PAVTYEMZZOGVEM-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
N#Cc1ccccc1CCc1ccccc1	1433320	OXQILFVQUJWBPI-UHFFFAOYSA-N	207.276	3.343	30	40	BGEB	
CCCCC(=O)Nc1sc(C)c(C)c1C#N	5144853	JAWBBHZWDFWLII-UHFFFAOYSA-N	236.340	3.365	30	40	BGEB	
CC(C)/C=C/C1=C(O)C(=O)c2ccccc2C1=O	12410394	FHECNCZIYPTBRB-BQYQJAHWSA-N	242.274	3.090	30	40	BGEB	
Cc1cc([C@H](C)Nc2ccc(C#N)cn2)c(C)o1	44730900	ORIHBNKLROLJNK-JTQLQIEISA-N	241.294	3.336	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2cccc(O)c2)o1	57517342	HHTPQWDDBWOVFE-VOTSOKGWSA-N	228.247	3.190	30	40	BGEB	
Cc1ccccc1C1CCN(CCC#N)CC1	57518011	AFSDHUUHHIYVRZ-UHFFFAOYSA-N	228.339	3.088	30	40	BGEB	
CC(C)(C)OC(=O)NCCCCCCCC=O	59025805	NJXIJKXUFFXDMC-UHFFFAOYSA-N	243.347	3.051	30	40	BGEB	
CCO/C=C1/C[C@@H](C(C)(C)C)CCC1=O	82556872	CIBCWQKMEUFPAA-JUDLJHIGSA-N	210.317	3.322	30	40	BGEB	
CCN(CC)CC#Cc1ccc(Cl)c(C)c1	95631695	UIQKGNBDSZCERB-UHFFFAOYSA-N	235.758	3.342	30	40	BGEB	
N#CCCCNC1(c2cccc(Cl)c2)CC1	95985317	KQRZRYHOIVXJLU-UHFFFAOYSA-N	234.730	3.222	30	40	BGEB	
CC(C)Oc1ccccc1-n1cccc1C#N	223737435	VHXGXAFBRNDFOS-UHFFFAOYSA-N	226.279	3.136	30	40	BGEB	
N#CCCSCc1ccc(Cl)cc1	2168892	HDMJFAXRPLQDEA-UHFFFAOYSA-N	211.717	3.487	30	40	BGEB	
Cc1ccc2nc(SCC#N)c(C)cc2c1	4126630	LRGONEWBWOYFSL-UHFFFAOYSA-N	228.320	3.467	30	40	BGEB	
O=CC1c2ccccc2Oc2ccccc21	16524573	VMTBVSIWYXRQED-UHFFFAOYSA-N	210.232	3.123	30	40	BGEB	
CCOc1ccc(C(C)(C)C)cc1C#N	36200118	NZLOIPSFQGZCJK-UHFFFAOYSA-N	203.285	3.254	30	40	BGEB	
CC(C)[C@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631463	GLAVCNBKCOZRBJ-OAHLLOKOSA-N	246.350	3.232	30	40	BGEB	
CCCCCn1c(C#N)cc(N)c1OCCCC	225874206	IQYNBPZQYJLOIE-UHFFFAOYSA-N	249.358	3.311	30	40	BGEB	
C=CCCC(=O)N1[C@H]2CC[C@H]1CC(=CC)C2	1775969288	IXCBEHYSXBUBHB-STQMWFEESA-N	219.328	3.052	30	40	BGEB	
N#C[C@@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	478587	ZQXSMKCINAMFOJ-QMMMGPOBSA-N	241.250	3.020	30	40	BGEB	
C=C(C)C(=O)OCc1cccc(C(F)(F)F)c1	2572060	VHAWQRNBVKZQKN-UHFFFAOYSA-N	244.212	3.325	30	40	BGEB	
N#Cc1ccc(C[C@@H](C#N)c2ccccc2)cc1	2617489	ZINQIVPEOJWIAH-INIZCTEOSA-N	232.286	3.408	30	40	BGEB	
Cc1cc2nc(N=[N+]=[N-])n(C)c2cc1C	33373845	HSTPXDCSBVMOIE-UHFFFAOYSA-N	201.233	3.132	30	40	BGEB	
C=C(C)CN(CC)C(=O)CCc1ccccc1	40461850	YTMIZKISBXWYMY-UHFFFAOYSA-N	231.339	3.044	30	40	BGEB	
Cc1ccc(C#CCO[C@@H]2CCCCO2)cc1C	95633623	UGMUDVQMMWJMKN-MRXNPFEDSA-N	244.334	3.198	30	40	BGEB	
CCCCCCCNCc1cn(CC)nc1C	256050766	GKMVOONAEGDJHP-UHFFFAOYSA-N	237.391	3.271	30	40	BGEB	
Cc1ccccc1/N=C1\NCC(C)(C)S1	135027	JTQRHHYZHKNFEP-UHFFFAOYSA-N	220.341	3.098	30	40	BGEB	
N#C[C@H]1C(=O)c2ccccc2[C@H]1c1ccccc1	1700919	JQITZNWYBYBXNR-HUUCEWRRSA-N	233.270	3.155	30	40	BGEB	
O=CCCc1ccc(-c2ccccc2)cc1	88278178	QGJDVSWMEVFRCW-UHFFFAOYSA-N	210.276	3.485	30	40	BGEB	in-vitro
Cc1cccc(/N=C\c2ccc3c(c2)OCO3)c1	104136534	HXARNHXSXDBVCE-SXGWCWSVSA-N	239.274	3.474	30	40	BGEB	
CC1(C)OB(C2=CC[C@H](F)CC2)OC1(C)C	306318537	ITQWMZDDMPUEMI-JTQLQIEISA-N	226.100	3.066	30	40	BGEB	
C(=N/Nc1ccc2ccccc2n1)\c1ccccn1	5614735	RQKUHYQNHJJIFO-GZTJUZNOSA-N	248.289	3.076	30	40	BGEB	
O=C[C@H](c1ccccc1)c1ccc(F)cc1	85656901	BZRFHRRYTBCRSM-CQSZACIVSA-N	214.239	3.157	30	40	BGEB	in-vitro
FC(F)=C(F)OC(F)(F)C(F)(F)F	95676612	GWTYBAOENKSFAY-UHFFFAOYSA-N	216.027	3.193	30	40	BGEB	
C#Cc1cccc(Oc2ccc(OC)cc2)c1	96347782	RARYKQYJXAMEQR-UHFFFAOYSA-N	224.259	3.469	30	40	BGEB	
CC(C)(C)CC(=O)c1cccc(F)c1C#N	309508556	NDCCJIRFRURYPN-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
CC/C=C(/C)[C@](C#N)(CC)C(=O)OC(C)C	1714010	USSAGRWOONMWRP-BIRHUZIMSA-N	223.316	3.214	30	40	BGEB	
O/N=C\c1cccc(OCc2ccccc2F)c1	11802220	YMWMRHQSRDWSMG-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
C=CC[C@H](O)c1cc(F)cc(Cl)c1	15441048	GKRNTGDDAXRCCA-JTQLQIEISA-N	200.640	3.089	30	40	BGEB	
C=CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	20161101	RSALDXFKBMJWDI-UHFFFAOYSA-N	247.081	3.500	30	40	BGEB	
C=CCCC(=O)N1C[C@H](C)[C@H]1c1ccccc1	96432161	FTFLBVZFZWFADL-WFASDCNBSA-N	229.323	3.172	30	40	BGEB	
N#Cc1cn(-c2cc(Cl)ccc2Cl)cn1	217747953	UBBHJMFKLNFVJQ-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
CCCCCCC[C@@H](CCCC(=O)O)C(=O)O	3033094	BXXCVHNCCFZMSE-NSHDSACASA-N	244.331	3.303	30	40	BGEB	biogenic,in-vitro
C=C(F)COc1ccccc1Br	96528111	IPWMHQLAPUEHFK-UHFFFAOYSA-N	231.064	3.311	30	40	BGEB	
Cc1oc(/N=C/c2ccc(O)cc2)c(C#N)c1C	4739704	PPFCKDUZQOYSMF-LZYBPNLTSA-N	240.262	3.224	30	40	BGEB	
O/C(CC[C@@H]1CCCO1)=N\C1CCCCC1	40505792	JBYUTNLCKAMHBQ-LBPRGKRZSA-N	225.332	3.235	30	40	BGEB	
C[C@H](Nc1ccc(N)cc1C#N)c1ccccc1	41020301	LCEVCKJQJLDIFL-NSHDSACASA-N	237.306	3.314	30	40	BGEB	
CCNc1sc2c(c1C#N)CC[C@H](C)C2	62797000	XIOJDAZIUXTSFH-QMMMGPOBSA-N	220.341	3.176	30	40	BGEB	
CC1(C)OB([C@@H]2CC23CCC3)OC1(C)C	1535542396	AXCHXUZGLKMGFL-SECBINFHSA-N	208.110	3.023	30	40	BGEB	
Cc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	572442	HJGVCPYOCTVHBH-MHWRWJLKSA-N	239.274	3.444	30	40	BGEB	
C/C(=N\N1[C@H](C)CCC[C@H]1C)c1ccco1	6586372	VXOYNTQVRYFIFF-HDPZEZBOSA-N	220.316	3.267	30	40	BGEB	
CCc1ccc(Nc2ccc(C#N)cc2N)cc1	35674594	VDOOLMVHVAUXON-UHFFFAOYSA-N	237.306	3.446	30	40	BGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccccc1F	40480112	SEDLTSVUFJYGPC-SNVBAGLBSA-N	241.269	3.265	30	40	BGEB	
Cc1cccc2c(Br)c(C#N)cnc12	47913000	XKKKDMAIMDKQCF-UHFFFAOYSA-N	247.095	3.177	30	40	BGEB	in-vitro
CO[C@@H](c1cccc2ccccc12)C(C#N)C#N	95629678	XTIHOSNMMYJSCX-OAHLLOKOSA-N	236.274	3.191	30	40	BGEB	
CC(C)(C)OC(=O)N=Cc1ccccc1	382609065	XFRQMBFCAKTYIV-UHFFFAOYSA-N	205.257	3.041	30	40	BGEB	
O=C(/C=C/c1ccccn1)c1cccs1	3929780	YTZIZXFPDCKLDV-VOTSOKGWSA-N	215.277	3.039	30	40	BGEB	
N#CCC(=O)c1c(Cl)ccc(F)c1Cl	16159890	KBTWKALWTBSZST-UHFFFAOYSA-N	232.041	3.229	30	40	BGEB	
O=C1CCCCCCCCCC/C1=N\O	18086712	DFZPTACRIAQCIW-ACCUITESSA-N	211.305	3.300	30	40	BGEB	
C(/C=N/Nc1ccccc1)=N/Nc1ccccc1	18251993	QMKCXBNMSMSEMY-UKVBVZPVSA-N	238.294	3.182	30	40	BGEB	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@]13N)C2(C)C	79669913	XBHABJYBHQLZSB-VWKSAYTASA-N	219.372	3.352	30	40	BGEB	
c1ccc(N/N=C2\CCCc3ccccc32)nc1	96901704	FWOOAGGSUSFCIL-SAPNQHFASA-N	237.306	3.234	30	40	BGEB	
C=CCC[C@@H](C)N[C@@H](C)c1nc(C)cs1	97374495	CBHRHLYAUBPYFV-KOLCDFICSA-N	224.373	3.457	30	40	BGEB	
N#Cc1ccc(NCCCC(F)(F)F)cc1	97987898	DEZOVAYLTHNVDV-UHFFFAOYSA-N	228.217	3.313	30	40	BGEB	
CCS/C(=N\Nc1ccc(C)cc1)C(C)=O	100519998	MZWBQTZASJYTMS-OWBHPGMISA-N	236.340	3.063	30	40	BGEB	
COc1ccc2cccc(C3(C#N)CC3)c2c1	725385443	JZLHRMWLHZGTOW-UHFFFAOYSA-N	223.275	3.404	30	40	BGEB	
C=CCC1=C(CC)C(=O)c2ccccc2C1=O	1580402	BZVSCOJVRSDRDH-UHFFFAOYSA-N	226.275	3.348	30	40	BGEB	
Cc1ccc(C(=O)Cc2ccc(C#N)cc2)cc1	1680197	MRMKOYATSATGJS-UHFFFAOYSA-N	235.286	3.292	30	40	BGEB	
N#C[C@@H](Nc1ccccc1)c1cccs1	6732276	RZQZGSOEWZEYCX-LLVKDONJSA-N	214.293	3.425	30	40	BGEB	
COc1ccc2[nH]cc([C@H]3CC/C(=N\O)C3)c2c1	14000391	DOHVWAYXBQRONV-RKMZRFOKSA-N	244.294	3.274	30	40	BGEB	
CN(C)c1ccc(/C=N\Nc2ccccc2)cc1	31738663	ATBRAJVELQHEKU-VBKFSLOCSA-N	239.322	3.199	30	40	BGEB	
Clc1cccc(C#CBr)c1	66055092	YHQFKKWAFNMAJX-UHFFFAOYSA-N	215.477	3.044	30	40	BGEB	
N#Cc1nc(Cl)c(Cl)cc1C(F)(F)F	225741396	JXKAIQNLAGPVTR-UHFFFAOYSA-N	240.999	3.279	30	40	BGEB	
C=CCCc1ccccc1NC(=O)[C@H]1C[C@H]1C	252480708	CDWLYJSILNTGPO-YPMHNXCESA-N	229.323	3.400	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(O)cc2)s1	3161920	NUVFIRPSZPTBBH-KPKJPENVSA-N	248.263	3.113	30	40	BGEB	
N#Cc1ccc(OCc2ccccc2C#N)cc1	7005035	FIBKJLAJDPBSAM-UHFFFAOYSA-N	234.258	3.009	30	40	BGEB	
N#Cc1ccc(Oc2ccc3ncccc3c2)nc1	49390970	QOOGAVLRBKAYKM-UHFFFAOYSA-N	247.257	3.294	30	40	BGEB	
CC[C@@H](C)N(C)C(=O)Nc1cc(C#N)ccc1C	58451523	AKNACJKRDMKDON-LLVKDONJSA-N	245.326	3.129	30	40	BGEB	
C=CCN(CCc1ccccc1)[C@@H]1CCSC1	95457065	KNANPZILLMUJJN-OAHLLOKOSA-N	247.407	3.223	30	40	BGEB	
CC(=O)C/C(C)=N\c1ccc(Cl)cc1	100069127	LMEYYSMPSGVHFH-JYRVWZFOSA-N	209.676	3.412	30	40	BGEB	
CC(=O)/C=C(\C)NC[C@@H]1[C@H](CC(C)C)C1(C)C	100746257	YVIJRNHZYQJESG-PMGKTQQESA-N	237.387	3.387	30	40	BGEB	biogenic
CC1=CC(C)(C)N(C)c2ccc(/C=N/O)cc21	113812368	OCBHDVVZEFCRPY-OQLLNIDSSA-N	230.311	3.126	30	40	BGEB	
N#Cc1cncc(Oc2ccc(F)c(F)c2)c1	685937516	HZQRKYUOXSKOTQ-UHFFFAOYSA-N	232.189	3.024	30	40	BGEB	
Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1C	444116	OWHXQGNTOCGTQT-OQLLNIDSSA-N	228.295	3.098	30	40	BGEB	
CC(C)c1cnc(SCCCCC#N)n1C	97228155	WNNLWOSRNRMCOI-UHFFFAOYSA-N	237.372	3.329	30	40	BGEB	
Fc1ccc(N/N=C2/C=Nc3ccccc32)cc1	108055245	WGIQWOWZRIMIBD-JXAWBTAJSA-N	239.253	3.358	30	40	BGEB	
C=C1OC(=O)O[C@@]1(C)CCc1ccccc1	112601	ZMZKNLCDEJNCMA-ZDUSSCGKSA-N	218.252	3.058	30	40	BGEB	
NC(=S)NN=C1CCCCCCCCCC1	5413434	OBZHOWQYIFQGLN-UHFFFAOYSA-N	241.404	3.090	30	40	BGEB	
CCCCCOc1ccc(/C(C)=N/O)c(O)c1	5418790	PILRFHODWVJOMJ-GXDHUFHOSA-N	237.299	3.159	30	40	BGEB	
O=C(/C=C\[C@@H]1CCC[C@H](O)C1)C1CCCCC1	5566722	IKAWQSXBEAGLTD-OPLMWYLZSA-N	236.355	3.243	30	40	BGEB	
Cc1cccc(NC(=O)C2(C#N)CCCC2)c1C	7334603	SXSADFWUVMDOOP-UHFFFAOYSA-N	242.322	3.326	30	40	BGEB	
CN(CCCC(C)(C)C#N)CC(C)(C)C	87608657	RBVNSMNIQMIRHY-UHFFFAOYSA-N	210.365	3.294	30	40	BGEB	
CO[C@H](c1cccc2ccccc12)C(C#N)C#N	95629679	XTIHOSNMMYJSCX-HNNXBMFYSA-N	236.274	3.191	30	40	BGEB	
C=C(C)CN(CC)C(=O)Nc1cc(C)cc(C)n1	95943303	CHKYMEFXUZASQJ-UHFFFAOYSA-N	247.342	3.128	30	40	BGEB	
Cc1ccc(C(=O)/C=C(\O)C(F)(F)F)s1	101372122	QVLKWIBADRVARB-YWEYNIOJSA-N	236.214	3.243	30	40	BGEB	
N#Cc1ccc(N[C@H]2CCc3ccccc32)cn1	195535264	PNEOBNARHSJCON-HNNXBMFYSA-N	235.290	3.053	30	40	BGEB	
O=CCCc1cc(Cl)cc(C(F)(F)F)c1	228964288	CXYFOLYGACPTJO-UHFFFAOYSA-N	236.620	3.490	30	40	BGEB	
C#CC[C@](C)(O)c1ccc2cc(OC)ccc2c1	575447622	QVJUKMATJCLHRK-INIZCTEOSA-N	240.302	3.079	30	40	BGEB	
COc1ccc(/N=C/c2ccc(C)o2)cc1	46385	QVEPAXZWXQSIRS-NTEUORMPSA-N	215.252	3.347	30	40	BGEB	
C[C@H]1CCC/C(=C/Nc2cccc(O)c2)C1=O	529717	ARAOOVMZIXCJML-RGAIUGGKSA-N	231.295	3.077	30	40	BGEB	
CC(C)/N=C(\c1ccccc1)N1CCCCC1	1572226	VHZZZJIPXJIKOX-FOCLMDBBSA-N	230.355	3.328	30	40	BGEB	
O=C1C=C(c2cccc(Cl)c2)CCC1	1628225	FVWRULYQPVKAKJ-UHFFFAOYSA-N	206.672	3.476	30	40	BGEB	
Oc1ccccc1/C=N\c1ccccc1F	2163566	IWCJTSCDZDXKBK-DHDCSXOGSA-N	215.227	3.282	30	40	BGEB	
CCC(CC)=NNc1ccc([N+](=O)[O-])cc1	4974929	AGHFBJYIZFCEIR-UHFFFAOYSA-N	221.260	3.183	30	40	BGEB	
C#CCO[C@H](C)n1cccc1-c1ccccc1	6183616	FMDFYEIELRYCHV-CYBMUJFWSA-N	225.291	3.323	30	40	BGEB	
N#Cc1ccccc1/C=C/C(=O)Nc1ccccc1	9690801	FHKNLAJROUDLOS-ZHACJKMWSA-N	248.285	3.210	30	40	BGEB	
C/C(O)=C(O)\C(=C/C=C/O)C(=O)c1ccccc1	16136435	WIWPGWLDECJIME-JWZIGEPZSA-N	246.262	3.215	30	40	BGEB	
C=C(C)CNc1ccccc1Br	41571338	GVSFRJIPIXDHEE-UHFFFAOYSA-N	226.117	3.437	30	40	BGEB	
Cc1nc(Oc2ccccc2)ccc1C#N	72224191	MHHVIRRLLDBVKE-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
C/C(Cl)=N\OC(=O)N[C@@H](C)c1ccccc1	100228574	XOIGLRDHUROAOV-UEFOHQGUSA-N	240.690	3.046	30	40	BGEB	
C[C@H]1CC(=O)C2=CNc3ccccc3N=C2C1	100846723	NJDWDMAMSJGWPB-SECBINFHSA-N	226.279	3.068	30	40	BGEB	
C/C=C(\CC)[C@](C#N)(CCC)C(=O)OCC	1600377	PMDFEEYNTHMXOH-ASJRZHAZSA-N	223.316	3.216	30	40	BGEB	
CCCCCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1	1734153	CXUOKVDJNNCMAH-UKRRQHHQSA-N	248.322	3.250	30	40	BGEB	
CCN(CC)CCC[C@@H](C#N)c1ccccc1	2046338	QNUIOPQKGXAHSU-HNNXBMFYSA-N	230.355	3.416	30	40	BGEB	
FC(F)(F)/C=C/C(F)(F)C(F)(F)F	100036697	CVMVAHSMKGITAV-OWOJBTEDSA-N	214.055	3.303	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccccc2)cc1	100293287	NYJOAZXGKLCRSV-GXDHUFHOSA-N	226.235	3.345	30	40	BGEB	in-vitro
N#Cc1cn(-c2ccc(Cl)c(Cl)c2)cn1	217747750	ZFYIJAOJRXVEGV-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
C=C(C)C(=O)c1cccc(OC(F)(F)F)c1	232579919	POKMVCUEAFXUHN-UHFFFAOYSA-N	230.185	3.344	30	40	BGEB	
CCC(C)(C)C(=O)c1ccc(F)c(C#N)c1	309372872	SXBCNOJJGAZWJY-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cccs1	5770489	NCJXHQDDCKSBAU-HWKANZROSA-N	249.247	3.145	30	40	BGEB	
CCOc1ccc2[nH]c(=S)c(C#N)cc2c1	6533546	HQDPJMSNEPREOL-UHFFFAOYSA-N	230.292	3.168	30	40	BGEB	
COc1ccc([C@H]2CC(=O)C=C(Cl)C2)cc1	1024331	SPUIUBJZTMALLG-SNVBAGLBSA-N	236.698	3.264	30	40	BGEB	
CC(C)CC/C(CC(C)C)=N/C[C@H](C)O	1716867	GBOVEMMMLJJGQV-JOLOJFPGSA-N	213.365	3.291	30	40	BGEB	
COc1ccc(/C=N\c2ccccc2)c(OC)c1	100333836	DUGFMSCFQCJGBY-WJDWOHSUSA-N	241.290	3.454	30	40	BGEB	
F/C(OC(F)(F)F)=C(\F)C(F)(F)F	107055723	SYLBHDWIEFOPOP-OWOJBTEDSA-N	216.027	3.193	30	40	BGEB	
CC1=NN([C@H](C#N)c2ccccc2)C(C)(C)C1	519908	AIWZKEFQISYEKU-CYBMUJFWSA-N	227.311	3.111	30	40	BGEB	biogenic
COc1ccc(/C=N\c2ccc(OC)cc2)cc1	18142135	ZDOHZYPZEUJYKN-WJDWOHSUSA-N	241.290	3.454	30	40	BGEB	
C=CC[C@@H](N)c1ccc(C(F)(F)F)cc1	44138969	XDXBTVVTMUEYAB-SNVBAGLBSA-N	215.218	3.281	30	40	BGEB	
C=CCCc1csc([C@@H]2CCCO2)n1	90065630	QGVOUJSLLLPPSZ-JTQLQIEISA-N	209.314	3.113	30	40	BGEB	
N#CCSc1ccc(C#N)c(C(F)(F)F)c1	95997465	RHPMQFDQENUFGE-UHFFFAOYSA-N	242.225	3.193	30	40	BGEB	
C#Cc1cc(C(F)(F)F)nc2c(F)cccc12	685937345	HFKYLGNBYBBREJ-UHFFFAOYSA-N	239.171	3.374	30	40	BGEB	
COc1cccc(/C=N\c2ccccc2)c1	524394	VJHZSENXMPQTOD-PTNGSMBKSA-N	211.264	3.446	30	40	BGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccco2)cc1	4733471	UNYGDCTUOSFBMJ-MDZDMXLPSA-N	241.290	3.242	30	40	BGEB	
Cc1ccc2[nH]c(=O)c(/C=N/C(C)(C)C)cc2c1	5111561	IIBPLAZUTYEUSF-CXUHLZMHSA-N	242.322	3.054	30	40	BGEB	
Cc1ccc(OCc2cccc(C#N)c2)cc1	19804942	DPCQNXSZDITLAJ-UHFFFAOYSA-N	223.275	3.446	30	40	BGEB	
N#Cc1cc(C(F)(F)F)c2ccccc2n1	71261615	FFQVAHKLTKCLGM-UHFFFAOYSA-N	222.169	3.125	30	40	BGEB	
C=CCSc1nc(-c2cccc(C)c2)n[nH]1	95116149	NWZXTGDXXALZCY-UHFFFAOYSA-N	231.324	3.058	30	40	BGEB	
Cc1nc(SCCCCC#N)oc1C	95417518	SBSSMIFLGPAHAA-UHFFFAOYSA-N	210.302	3.077	30	40	BGEB	
C=CCNc1c(Cl)cc(N)cc1Cl	96524291	SOMNOKVUHZOCID-UHFFFAOYSA-N	217.099	3.174	30	40	BGEB	
Cc1c(C#C[Si](C)(C)C)cnn1C(C)C	203600100	JESOAMSWBAZHGQ-UHFFFAOYSA-N	220.392	3.001	30	40	BGEB	
S=C(NN=C1CCCCC1)Nc1ccccc1	491758	DKPNMLOFWYWURL-UHFFFAOYSA-N	247.367	3.293	30	40	BGEB	
CSC(=S)NN=C1CCCCCCC1	5515289	ZTAFIHQPRHFFCE-UHFFFAOYSA-N	230.402	3.324	30	40	BGEB	
C=C(C)CSc1nc2ncc(Cl)cc2[nH]1	8687246	ZOIMWWGIQQQDOQ-UHFFFAOYSA-N	239.731	3.280	30	40	BGEB	
C/C(=N\c1ccccc1[N+](=O)[O-])OCC(C)C	18032633	STUHNZZLRPRFMM-JLHYYAGUSA-N	236.271	3.317	30	40	BGEB	
N#Cc1c(-c2cccc(F)c2)ccnc1Cl	41260113	QHHNTWOUTZAUGD-UHFFFAOYSA-N	232.645	3.413	30	40	BGEB	
CCCCCCCCCCCN1CCNCC1	100413123	FRXJFWKZDKKRIP-UHFFFAOYSA-N	240.435	3.422	30	40	BGEB	
C/C=C/C(=O)c1ccc(Br)cc1	101475538	JONOTIBXVOLELD-NSCUHMNNSA-N	225.085	3.208	30	40	BGEB	
Cc1csc2c(Cl)ncc(C#N)c12	953069741	YTURJWZFURBYDP-UHFFFAOYSA-N	208.673	3.130	30	40	BGEB	
C=CCOc1ccc2c(C)c(C)c(=O)oc2c1C	4669061	RVJCVDLQFZYTGT-UHFFFAOYSA-N	244.290	3.283	30	40	BGEB	
Cc1cccc(COc2ccc(/C=N\O)cc2)c1	11803180	BLFPDLHIXRXCES-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
O=CCc1cccc(Oc2ccccc2)c1	43875619	QUIKZYYFLAWZQG-UHFFFAOYSA-N	212.248	3.220	30	40	BGEB	
C=CCOCc1ccc(Br)cc1	49600783	KIFWTMFACBWSBJ-UHFFFAOYSA-N	227.101	3.152	30	40	BGEB	
C=CCOc1cc(Br)ccc1C	76499889	HTYLDUVGALLNSF-UHFFFAOYSA-N	227.101	3.322	30	40	BGEB	
C=C(C)c1ccc(I)cc1	90755886	KZKGSBZPFXJFTR-UHFFFAOYSA-N	244.075	3.324	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(OCC)cc1	95632074	QGIZOEKLFCCVNE-OAHLLOKOSA-N	246.350	3.378	30	40	BGEB	
N#CCc1cc(Cl)c(F)c(Cl)c1	97441989	SIQBGJFVRSLZKZ-UHFFFAOYSA-N	204.031	3.199	30	40	BGEB	
CC1(C)[C@@H]2C[C@H](c3ccccc3)[C@@H]1/C(=C\O)C2=O	104086667	WULVJHNCNXUPQP-XCAHKTMRSA-N	242.318	3.457	30	40	BGEB	
C/C=C/C(=O)c1ccc(Br)cc1F	307622287	GYMWUUFLVUZXTP-NSCUHMNNSA-N	243.075	3.347	30	40	BGEB	
CCOC(=O)C(C#N)([C@@H](C)CC)[C@H](C)CC	16929465	RBDHCHFXJCUHBI-QYJAPNMZSA-N	225.332	3.152	30	40	BGEB	
CCCC[C@H](CC)COC(=O)CCS	25624781	SUODCTNNAKSRHB-JTQLQIEISA-N	218.362	3.066	30	40	BGEB	in-vitro
CC#CCCC(=O)N[C@H](C)CCCC(C)C	2761713	XTQHIMMKHSRKJN-CYBMUJFWSA-N	223.360	3.121	30	40	BGEB	
Cc1ccsc1C(=O)Nc1cccc(C#N)c1	3456577	FFOBUACWHWOVIB-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1	4524507	MFGMFSKLDNJQCZ-UHFFFAOYSA-N	236.702	3.196	30	40	BGEB	
Cc1c(C)c(C#[N+][O-])c(C)c(C)c1C#[N+][O-]	4900827	RPJCZVIYUCJOSA-UHFFFAOYSA-N	216.240	3.278	30	40	BGEB	
O=C(/C=C\c1ccccc1O)c1ccc(F)cc1	20230622	XIPWKLRFTVMIGM-YFHOEESVSA-N	242.249	3.427	30	40	BGEB	
CCCN(CCC)C(=O)Nc1ccc(C#N)cc1	32779432	OKLFNENKEIAISX-UHFFFAOYSA-N	245.326	3.212	30	40	BGEB	
Cc1ccc(Cl)cc1C#C[C@H](O)C(C)C	95631758	GCNRZOWJDNAFCX-ZDUSSCGKSA-N	222.715	3.017	30	40	BGEB	
CCO[C@H](C)OCC#Cc1cccc(Cl)c1	95631771	XQOHRTOTUPODHM-NSHDSACASA-N	238.714	3.091	30	40	BGEB	
Cc1ccc(C)c(C#CCO[C@@H]2CCCCO2)c1	95633577	CBQRQLOTNUHWKO-MRXNPFEDSA-N	244.334	3.198	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccccc1	100473932	BBAZSPGQKPGVIJ-GXDHUFHOSA-N	226.235	3.345	30	40	BGEB	
O=C1/C(=C/O)CCc2c1ccc1ccccc21	104352921	KGCCQEWRQOUVEL-PKNBQFBNSA-N	224.259	3.411	30	40	BGEB	
Fc1cccc(C=NN=Cc2cccc(F)c2)c1	257354645	YYMCVDNIIFNDJK-UHFFFAOYSA-N	244.244	3.418	30	40	BGEB	
C=CC[N+](CC)(CC)CC#Cc1ccccc1	1250107	OPZWRXUXRPMLKW-UHFFFAOYSA-N	228.359	3.081	30	40	BGEB	
C=CCC[C@H]1C[C@H](OCC)O[C@@H](CCC=C)O1	4783614	YAHGIINGLRMFES-MELADBBJSA-N	240.343	3.413	30	40	BGEB	
N#Cc1ccc(C(=O)NC2CCCCCC2)cc1	6863165	RNMSOOOPSUZWOC-UHFFFAOYSA-N	242.322	3.011	30	40	BGEB	
N#C[C@H]1C[C@@H]1c1ccc(Br)cc1	41239277	SYYLTNXGKZIGFY-PSASIEDQSA-N	222.085	3.076	30	40	BGEB	
N#CCCCOc1ccc(F)c(Cl)c1	70168498	KUYMNAPQCPQRSN-UHFFFAOYSA-N	213.639	3.162	30	40	BGEB	
CC(C)c1nc(S)c(C#N)c2c1CCCC2	95117582	YKZSABDGFXJKDA-UHFFFAOYSA-N	232.352	3.244	30	40	BGEB	
N#CC12CCC(CCN1Cc1ccccc1)CC2	95939031	HHHBPGCXYFIPFA-UHFFFAOYSA-N	240.350	3.345	30	40	BGEB	
CCCCCCC[C@H](C#N)C(=O)OCC	1714007	RLFOJKJGCRFYMW-LLVKDONJSA-N	211.305	3.050	30	40	BGEB	
Cc1ccc(/N=C/c2ccccc2N)cc1	6390568	PFPHLBCPQWNXNZ-MHWRWJLKSA-N	210.280	3.328	30	40	BGEB	
CCc1ccc([C@H](C#N)N(CC)CC)cc1	19934254	KDBDORGTDJDRDP-AWEZNQCLSA-N	216.328	3.155	30	40	BGEB	
O=C1C=C(Cl)C[C@@H](c2cccs2)C1	22126731	YFZPMXNCXGVGCS-SSDOTTSWSA-N	212.701	3.317	30	40	BGEB	
C=C(C)CN1CCC([C@H](O)c2ccccc2)CC1	45913877	CTFGDSLTIIBVNT-MRXNPFEDSA-N	245.366	3.008	30	40	BGEB	
CCS[C@H]1CCC[C@H]1Nc1ccc(C#N)cn1	78996805	YLLUQXOIBOYPCJ-NEPJUHHUSA-N	247.367	3.039	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(F)cc1C	95632306	XBOIXXQLLAVTLN-HNNXBMFYSA-N	234.314	3.427	30	40	BGEB	
CCCCCCCCCC(=O)OC[C@@H]1CO1	97978711	FZBIESPTFIVNEJ-LBPRGKRZSA-N	228.332	3.069	30	40	BGEB	in-vitro
COc1cccc(OC)c1SCCCC#N	191291638	RAFBWDJPUPDGBQ-UHFFFAOYSA-N	237.324	3.100	30	40	BGEB	
Cc1nn(C(C)C)cc1C#C[Si](C)(C)C	203600107	DOFFTGTYVHOLGC-UHFFFAOYSA-N	220.392	3.001	30	40	BGEB	
CC1=C[C@H](c2ccc(F)cc2F)CCC1=O	553204	ISBSPZZMLDCRCS-SECBINFHSA-N	222.234	3.358	30	40	BGEB	
CC(=O)c1ccc(/N=C\[C@H]2CCCCC2=O)cc1	12494682	CIDVWWGFLIWJFN-YDRQLGOLSA-N	243.306	3.351	30	40	BGEB	
Cc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1	19830906	IBAYYNDAPLEDDU-UHFFFAOYSA-N	249.317	3.388	30	40	BGEB	
C=CCNCc1ccc(C(C)(C)C)cc1	19875715	YSURMCQGWGDZRM-UHFFFAOYSA-N	203.329	3.260	30	40	BGEB	
C=CCSc1nc2cc(Cl)ccc2[nH]1	40457665	STBZGVKVYORWAO-UHFFFAOYSA-N	224.716	3.494	30	40	BGEB	
CC(C)(Cl)C#Cc1cc(F)c(F)c(F)c1	95632747	WBXXDLQCLVDHKA-UHFFFAOYSA-N	232.632	3.473	30	40	BGEB	
CC(=O)/C(Cl)=N/Nc1cccc(Cl)c1C	101607579	QHZCHOUXDOUWRT-UVTDQMKNSA-N	245.109	3.202	30	40	BGEB	
C/C(=N\O)c1sc(-c2ccccc2)nc1C	15923812	MQISPQROQJHEJE-NTEUORMPSA-N	232.308	3.317	30	40	BGEB	
N#C[C@H](NCc1ccccc1)c1ccccc1	19986810	WSYPYLRSDUWYDD-HNNXBMFYSA-N	222.291	3.041	30	40	BGEB	
N#Cc1ccncc1CCc1cccc(Cl)c1	22055168	RMUIEUSCEFWSAK-UHFFFAOYSA-N	242.709	3.392	30	40	BGEB	in-vitro
C=C(C)CN(CC)Cc1ccc(NC(C)=O)cc1	23281739	DCDSELBYIBWHLW-UHFFFAOYSA-N	246.354	3.043	30	40	BGEB	
CCC(C#N)(CC)c1ccc(OC)c(OC)c1	37934406	OUIZGIDKSQXOMA-UHFFFAOYSA-N	233.311	3.285	30	40	BGEB	
CCO[C@H](C)OCC#Cc1cc(C)ccc1C	95633553	FYXIIHPUYIJUNH-AWEZNQCLSA-N	232.323	3.054	30	40	BGEB	
CS[C@@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1	195535329	UBNUQBFDKVSMKQ-GXFFZTMASA-N	247.367	3.039	30	40	BGEB	
Cc1ccccc1N/C=C1/CCCC1=O	409178015	DIFYNDVVDVTOOA-LUAWRHEFSA-N	201.269	3.044	30	40	BGEB	
CC(=O)/C=C(\C)Nc1cccc2[nH]c(C)cc12	66091670	FNFXTSOQUDKLBD-VQHVLOKHSA-N	228.295	3.381	30	40	BGEB	
CCS[C@@H]1CC[C@@H](N(C)CCCCC#N)C1	76071014	LCOHTCUFVNBJCL-CHWSQXEVSA-N	240.416	3.286	30	40	BGEB	
Cc1ccc(Cl)cc1-n1cccc1C#N	223725725	HPHNAUOHZIDHDV-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
N#Cc1cc(Cl)nc(Sc2ccccn2)c1	166641	PMABHPFSDKTYNT-UHFFFAOYSA-N	247.710	3.153	30	40	BGEB	in-vitro
Cc1c(C(=O)/C=C/N(C)C)sc2ccccc12	172329	ZFFAAAKRXFISSW-CMDGGOBGSA-N	245.347	3.468	30	40	BGEB	
CCCCCCCCC(=O)N1CCCC1	1690174	SLXSUDJHTGKVGZ-UHFFFAOYSA-N	211.349	3.359	30	40	BGEB	
C=CC[C@@H](C#Cc1ccccc1)N1CCCCC1	2241900	QWMGKHZXTIVUPL-KRWDZBQOSA-N	239.362	3.469	30	40	BGEB	
CCCC[C@@](O)(C#Cc1ccccc1)CC	5226339	MIVGYFVSMBKLHD-OAHLLOKOSA-N	216.324	3.369	30	40	BGEB	
CC(C)(C)CNc1ccc(CC#N)cc1	41051319	VNUXUXZJMDZIOV-UHFFFAOYSA-N	202.301	3.211	30	40	BGEB	
Cc1ccc2oc(N[C@@H]3CCC[C@H]3C#N)nc2c1	72312149	URJVOVDGPYEJDD-WDEREUQCSA-N	241.294	3.240	30	40	BGEB	
C=CCC1(NC(=O)OC(C)(C)C)CCC1	72482005	APIHVVUKXANZLW-UHFFFAOYSA-N	211.305	3.010	30	40	BGEB	
Cc1ccccc1[C@H](OC[C@H]1CO1)C(F)(F)F	95096075	PTNKLMRIYSJFGP-KOLCDFICSA-N	246.228	3.014	30	40	BGEB	
COc1ccccc1/N=C/c1cc(C)n(C)c1C	408779374	VTGOSPBNRFKMIE-MHWRWJLKSA-N	242.322	3.401	30	40	BGEB	
Cc1ccccc1/N=C(\N)c1ccccc1	12410213	SGPIDHDYGLZSSU-UHFFFAOYSA-N	210.280	3.032	30	40	BGEB	
C=C(C)[C@@H](NC(=O)OC(C)(C)C)C(C)C	34481875	WUTBFRUDHPSVMM-SNVBAGLBSA-N	213.321	3.112	30	40	BGEB	
N#CCCCN(CCc1cccc(F)c1)C1CC1	78704822	OMMDYNHTXYMXIV-UHFFFAOYSA-N	246.329	3.136	30	40	BGEB	
Cc1cccc(C(C)(C)NCCCC#N)c1	96491932	RTBNGNNLABFKLA-UHFFFAOYSA-N	216.328	3.124	30	40	BGEB	
CCc1c(C#N)c(Cl)nc2ccccc12	98179345	ATPCYFPDBTVACV-UHFFFAOYSA-N	216.671	3.322	30	40	BGEB	
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(F)cc1	4671876	JSNXRAUQMWIZHM-GJZGRUSLSA-N	242.249	3.149	30	40	BGEB	
N#Cc1cccc(NCc2cccc(F)c2)c1	19921925	YFHVYUAIOPHYDM-UHFFFAOYSA-N	226.254	3.309	30	40	BGEB	
C=CCN(Cc1ccccc1)C(=O)c1ccoc1	32809534	FOSHMEXTKMKNTB-UHFFFAOYSA-N	241.290	3.108	30	40	BGEB	
CC(C)[C@@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631509	FCOTXXDIVXMCDJ-HNNXBMFYSA-N	230.351	3.353	30	40	BGEB	
Cc1ccc(Cl)cc1C#C[C@@H](O)C(C)C	95631759	GCNRZOWJDNAFCX-CYBMUJFWSA-N	222.715	3.017	30	40	BGEB	
Cc1ccc(C#CCO[C@H]2CCCCO2)c(C)c1	95633533	XXNUKSDLCKHERL-INIZCTEOSA-N	244.334	3.198	30	40	BGEB	
CC(C)CCc1c(N)cc(C#N)n1C(C)C	225851701	OHWIMELNODSUPA-UHFFFAOYSA-N	219.332	3.111	30	40	BGEB	
CC1(C)OB(CC2CCCC2)OC1(C)C	514251819	TZYFVFXOXYSETL-UHFFFAOYSA-N	210.126	3.269	30	40	BGEB	
O=C1C=CC(=NSc2ccc(Cl)cc2)C=C1	1882415	DBBDFIRABXCOSN-UHFFFAOYSA-N	249.722	3.483	30	40	BGEB	
C=C1CC(C)(C)CC2=C1CC(C(=O)OC)=C(C)N2	33600800	LQUQSPJHMODINN-UHFFFAOYSA-N	247.338	3.057	30	40	BGEB	
N#Cc1cccc2c1[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21	45027963	PJEZRFGHVOICIA-NMKXLXIOSA-N	205.260	3.111	30	40	BGEB	
Cc1cc(Nc2ccccc2)ncc1C#N	72223308	FSNMUIRBJTVAKD-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
C=CC[C@H]1C2=Cc3ccccc3C[C@@H]2C[N+]1(C)C	1322326	QEKZATWGRSVZMZ-WBVHZDCISA-N	240.370	3.277	30	40	BGEB	biogenic
CCn1cc(/C=C/C(=O)c2ccc(C)cc2)cn1	6637021	WTOUHRLEQTXBHD-RMKNXTFCSA-N	240.306	3.108	30	40	BGEB	
N#Cc1cc2c(nc1Cl)CCCCCC2	9280546	KPIAOPIPTRNUAD-UHFFFAOYSA-N	220.703	3.266	30	40	BGEB	
N#Cc1cccn1-c1cccc(C(F)(F)F)c1	223740426	FSZZQXJDAUHDCY-UHFFFAOYSA-N	236.196	3.368	30	40	BGEB	
Cc1ccccc1[C@@H](C#N)c1ccc(Cl)nn1	1400019	YBNZPUBRGHILIU-LLVKDONJSA-N	243.697	3.094	30	40	BGEB	
C=CCSc1nc(NC)c2sccc2n1	5914237	CNEBHCWOAZWJMP-UHFFFAOYSA-N	237.353	3.011	30	40	BGEB	
C=C(C)CN(C)CCCOc1ccc(F)cc1	48070548	GQCVPWLPTGVDHR-UHFFFAOYSA-N	237.318	3.103	30	40	BGEB	
C=CC[C@@H](CCC)NC(=O)OC(C)(C)C	72481983	IVUJCEAEFHYMLP-JTQLQIEISA-N	213.321	3.256	30	40	BGEB	
CC#Cc1ccc(-c2ccccc2N)cc1	95092888	QYAWOPORKRHETE-UHFFFAOYSA-N	207.276	3.307	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(N(C)C)cc1	95633002	ITFSKXFSLZPZBR-INIZCTEOSA-N	245.366	3.045	30	40	BGEB	
O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccc(F)cc1	4671878	JSNXRAUQMWIZHM-CABCVRRESA-N	242.249	3.149	30	40	BGEB	
N#Cc1cccc(/C=C2\Cc3ccccc3C2=O)c1	5722840	GLPQIJJBNHBFCN-OQLLNIDSSA-N	245.281	3.381	30	40	BGEB	
COc1ccc(/C=C\C(=O)C(C)(C)C)cc1OC	5810741	DUOQAPIZFRFCLJ-CLFYSBASSA-N	248.322	3.332	30	40	BGEB	
CC1=NN([C@H](C#N)c2cccs2)C(C)(C)C1	9694712	SIJZWNOCHBSMCU-SNVBAGLBSA-N	233.340	3.173	30	40	BGEB	
Cc1ccc(C(=O)/C=C\c2ccco2)cc1	17210654	OHUPSIYNIKCTNE-HJWRWDBZSA-N	212.248	3.484	30	40	BGEB	
N#Cc1c(C(F)(F)F)cnc(Cl)c1Cl	43828098	BWMJZDYFJMJDNE-UHFFFAOYSA-N	240.999	3.279	30	40	BGEB	
O/N=C\c1ccccc1OCc1cccc(F)c1	100250047	JFUPGXYZUNXGHZ-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
CC(C)(CO)/N=C\c1ccc(Cl)cc1Cl	100523439	SCCQSPFMLJGKDL-NSIKDUERSA-N	246.137	3.183	30	40	BGEB	
COc1ccc(C)cc1N/C=C1/CCCC1=O	409173016	KMDNHBKKOPUMAB-LUAWRHEFSA-N	231.295	3.052	30	40	BGEB	
N#Cc1cncc(Oc2ccc(F)cc2F)c1	685937201	CKWDVIRVAXKFJE-UHFFFAOYSA-N	232.189	3.024	30	40	BGEB	
C=CCN(C(=O)OC(C)C)c1ccccc1	1676589	LXHXEHXMINQYDJ-UHFFFAOYSA-N	219.284	3.224	30	40	BGEB	
C/C(=C/N1CCCCC1)C(=O)c1ccc(F)cc1	1718107	AIZCHEYIPQDLFC-QXMHVHEDSA-N	247.313	3.398	30	40	BGEB	
O=C(C1=C[C@H]2CCCC[C@@H]2O1)c1ccccc1	32109958	DTRVQYCLFZTCIV-OLZOCXBDSA-N	228.291	3.342	30	40	BGEB	
N#Cc1ccc(Cl)cc1OC(F)(F)F	91252280	XEFYDORSLPFPCY-UHFFFAOYSA-N	221.565	3.110	30	40	BGEB	
Cc1cc(F)ccc1C#CCO[C@@H]1CCCCO1	95632324	PNLVBDIJFZLZSJ-OAHLLOKOSA-N	248.297	3.029	30	40	BGEB	
Cc1ccc(C(=O)/C=C(/O)C(F)(F)F)s1	100496898	QVLKWIBADRVARB-XBXARRHUSA-N	236.214	3.243	30	40	BGEB	
O=C1/C(=C\O)CCc2c1ccc1ccccc21	100684771	KGCCQEWRQOUVEL-LUAWRHEFSA-N	224.259	3.411	30	40	BGEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/O)cc21	113773472	CGJSSBLPACKMBB-KXUVPBGPSA-N	232.327	3.217	30	40	BGEB	
O=C(C=Cc1ccccc1)c1ccccc1O	1857614963	AETKQQBRKSELEL-UHFFFAOYSA-N	224.259	3.288	30	40	BGEB	
N#Cc1cccc(C(=O)c2cccc(Cl)c2)c1	1962719472	BZHBADRANNXXFQ-UHFFFAOYSA-N	241.677	3.443	30	40	BGEB	
COC(C)(C)CCC[C@H](C)/C(C)=N/O	4859842	MTCKHFGFXQVTKC-QTLFRQQHSA-N	201.310	3.068	30	40	BGEB	
C/C(=N/[N+](C)(C)C)c1ccc2ccccc2c1	5045925	SKBNLXDERHQSLS-VBKFSLOCSA-N	227.331	3.270	30	40	BGEB	
CC1=C2CC[C@@]3(C)C(=CC[C@H]3O)[C@]2(C)CCC1=O	5757563	CECRYSXEWPEPGN-OAGGEKHMSA-N	246.350	3.163	30	40	BGEB	
CCc1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1	8652455	ZMYNBWQEHAJMEZ-OEYXZAGESA-N	245.366	3.029	30	40	BGEB	
CC[C@H](C#N)c1ccc(Br)cc1	19728895	XKDZPVMRZRBXOK-MRVPVSSYSA-N	224.101	3.466	30	40	BGEB	
C=CCC(CC=C)C(=O)Nc1ccc(O)cc1C	84090575	RRLYROBTCVDTPS-UHFFFAOYSA-N	245.322	3.408	30	40	BGEB	
CC1(C)[C@@H]2CC[C@]1(C)c1c2sc(N)c1C#N	104160702	LSVIKRNUXPGTHT-AMIZOPFISA-N	232.352	3.377	30	40	BGEB	
N#Cc1ccc(CCc2ccc(C#N)cc2)cc1	2559054	JOAJACMXZILVRY-UHFFFAOYSA-N	232.286	3.215	30	40	BGEB	
CCCCCCCCCC[C@H](O)CC(=O)OC	2568187	MBIWBGYNTOAAKH-ZDUSSCGKSA-N	244.375	3.441	30	40	BGEB	
C=C(C)CN(CC)Cc1ccc(C)cc1	4591804	DZDVIDXNCUVRTF-UHFFFAOYSA-N	203.329	3.393	30	40	BGEB	
CC1=C2CC[C@]3(C)C(=CC[C@H]3O)[C@]2(C)CCC1=O	8656047	CECRYSXEWPEPGN-BZUAXINKSA-N	246.350	3.163	30	40	BGEB	
CC[C@@H](C)C(=O)Nc1ccc(Cl)c(C#N)c1	40040085	UGKPWFSPGGAQBL-MRVPVSSYSA-N	236.702	3.196	30	40	BGEB	
Cc1cc(C#N)cnc1N(C)c1ccccc1	72222296	CPYRYEJCXXYGJN-UHFFFAOYSA-N	223.279	3.030	30	40	BGEB	
CCCCCCCCCn1ccc(N)n1	100412391	UUHPYLPYKQQDNY-UHFFFAOYSA-N	209.337	3.216	30	40	BGEB	
C[C@H]1CC(C)(C)N(C)c2cc(F)c(C#N)cc21	223776066	HQRNWDGXVZTMME-VIFPVBQESA-N	232.302	3.419	30	40	BGEB	
CC(C)/N=C/c1cc([N+](=O)[O-])ccc1Cl	2512247	ROZKXRIKKOBONW-WUXMJOGZSA-N	226.663	3.076	30	40	BGEB	
N#Cc1cccnc1N1CCC[C@H]1C1CCCC1	44351033	ZDPOJDLEFWGYRZ-AWEZNQCLSA-N	241.338	3.112	30	40	BGEB	
C=C(Cl)[C@@](F)(Cl)C(F)(F)Cl	71790207	WMNITLQHAQGMNO-VKHMYHEASA-N	213.413	3.475	30	40	BGEB	
CCCCCCCC[C@H](C)OS(C)(=O)=O	72399639	HPSIUOJRGICRRA-NSHDSACASA-N	236.377	3.102	30	40	BGEB	in-vitro
CC(C)(C)Oc1c(N)cc(C#N)n1C1CCCC1	225875340	FNVUVNLCFYNYDT-UHFFFAOYSA-N	247.342	3.234	30	40	BGEB	
CC(C)[C@@H](CC#N)[C@H]1CCOC(C)(C)C1	489182	PQCHBGINYHWQQO-NWDGAFQWSA-N	209.333	3.377	30	40	BGEB	biogenic
O/N=C(\Cl)c1cccc(Cl)c1Cl	5426439	KGRTTYDOBNWTOO-XFFZJAGNSA-N	224.474	3.368	30	40	BGEB	
COc1ccc([C@H]2/C(=N/O)CCC[C@H]2C)cc1	5707454	WOQDQFVGOXQPPQ-UZFRGZEBSA-N	233.311	3.429	30	40	BGEB	
COc1ccccc1-c1ccc(C#N)cc1	6408117	OBZWGNNLIGALAH-UHFFFAOYSA-N	209.248	3.234	30	40	BGEB	
C=CCNCc1c(Cl)cccc1Cl	6855827	HZZNJBHCIJWVAB-UHFFFAOYSA-N	216.111	3.269	30	40	BGEB	
C=CCNc1nc(-c2ccc(C#N)cc2)cs1	8946085	BPJKXAJGPZSMCP-UHFFFAOYSA-N	241.319	3.280	30	40	BGEB	
N#C[C@@H](c1ccc(Cl)cc1)N1CCCC1	19934428	DMRDHKMBZCMILS-LBPRGKRZSA-N	220.703	3.000	30	40	BGEB	
Cc1cccc(N/C=C/C(=O)c2ccco2)c1	216469197	CUBQFGYXLQZQBX-BQYQJAHWSA-N	227.263	3.397	30	40	BGEB	
CCN(CC)CCC(=O)/C=C/c1ccccc1	1572872	VKZPUPGPAWQIHH-ZHACJKMWSA-N	231.339	3.001	30	40	BGEB	
C=C1C[C@@]2(C[C@H](C)CCC2=C(C)C)OC1=O	1575209	MWMLTGFFVGQSLF-QMTHXVAHSA-N	220.312	3.385	30	40	BGEB	
CCCC[C@@H]1C[C@H]1C(=O)Nc1ccccc1C#N	3159837	GEESAPUSYPJQBJ-DGCLKSJQSA-N	242.322	3.323	30	40	BGEB	
Cc1ccccc1NC(=O)c1cccc(C#N)c1	7609697	CLNWTFUJFKTCAJ-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
FC(F)(F)C(F)(Br)C(F)(F)F	44430458	SULCAUVYSILBCB-UHFFFAOYSA-N	248.923	3.172	30	40	BGEB	
CCO/N=C1/CCSc2c(F)cccc21	71869503	XHGXGGBJZHKEIB-RAXLEYEMSA-N	225.288	3.062	30	40	BGEB	
N#CCc1cc(Br)cc(Cl)c1F	75898787	FYSZFAPADXZOEE-UHFFFAOYSA-N	248.482	3.308	30	40	BGEB	
C=CCC[C@@H](C)Nc1cccc(-n2cnnc2)c1	97113509	NXHKOXORRFZOTH-GFCCVEGCSA-N	242.326	3.034	30	40	BGEB	
CN(C)c1ccc(/N=C\c2ccc(O)cc2)cc1	103610692	ZYDGSCASWIIPQW-WJDWOHSUSA-N	240.306	3.209	30	40	BGEB	
C=C(C)C[C@H]1C(Br)=CCC[N+]1(C)C	55885	WYKKYDNONAOSKY-NSHDSACASA-N	245.184	3.080	30	40	BGEB	
Clc1cccc(N/N=C/c2ccccn2)c1	6283673	URGWKLVWJDIVTN-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
C=C(Br)Cc1ccc(OC)c(C)c1	15020338	UIIOPBQLGFLCGK-UHFFFAOYSA-N	241.128	3.455	30	40	BGEB	
C#CCO[C@@H](C)c1ccc(Br)cc1	72209999	WYITYXGRXXNWMZ-VIFPVBQESA-N	239.112	3.160	30	40	BGEB	
Cc1c(C#N)c(=O)oc2ccc(C(C)C)cc12	72221228	OORHQSMMHBZFNG-UHFFFAOYSA-N	227.263	3.097	30	40	BGEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NC(C)(C)C)C2	100261402	YFHUIBVOBWLDFX-XHDPSFHLSA-N	235.371	3.284	30	40	BGEB	
N#Cc1ccc(-c2cccs2)[nH]c1=S	39962	ZFOUAZBWQSIIIA-UHFFFAOYSA-N	218.306	3.344	30	40	BGEB	
CC/C=C(/CCC)[C@](C)(C#N)C(=O)OCC	1716530	VEXXKTADPOUXLA-ZWXCPPHNSA-N	223.316	3.216	30	40	BGEB	
Clc1cccc(/C=N/Nc2nccs2)c1	12410095	YLMKEUXFUDNJNG-NTUHNPAUSA-N	237.715	3.243	30	40	BGEB	
N#Cc1cccc(/C=C/C(=O)c2cccc(O)c2)c1	14179006	UMGRFDAQRPQSJU-BQYQJAHWSA-N	249.269	3.160	30	40	BGEB	
Cc1nc(C#N)c(N[C@H](C)c2ccccc2)o1	26688776	JJWVLCGNJDEDBF-SECBINFHSA-N	227.267	3.028	30	40	BGEB	
COc1ccc(-c2ccnc(Cl)c2C#N)cc1	41291557	VYIDMWSMSQOHCB-UHFFFAOYSA-N	244.681	3.282	30	40	BGEB	
C=CCC[C@H](C)Sc1nnc(C(C)C)n1C	95460226	HHEMWSZHIAWZTL-JTQLQIEISA-N	239.388	3.385	30	40	BGEB	
C=CCSC(=S)OCc1ccccc1	1676170	KHBYQRNWKXIMBD-UHFFFAOYSA-N	224.350	3.407	30	40	BGEB	
CCc1ccc2ncc(C#N)c(Cl)c2c1	19514218	FNWNRWUDNWMSHD-UHFFFAOYSA-N	216.671	3.322	30	40	BGEB	
CC[C@@H](C)[C@@H](C)Nc1ccc(C#N)cc1	20008034	WXBQTIRYIPERRQ-GHMZBOCLSA-N	202.301	3.405	30	40	BGEB	
Cc1cc(Cl)cc2nc(SCC#N)oc12	71910029	UBJSOMHLHAMNNY-UHFFFAOYSA-N	238.699	3.405	30	40	BGEB	
CCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2	96310132	QFHQNBBVDSBWQI-SFQUDFHCSA-N	249.358	3.075	30	40	BGEB	
C[C@H](NCC#N)c1c(Cl)ccc(F)c1Cl	96490954	KIVHYFKJYCNATE-LURJTMIESA-N	247.100	3.307	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ccnc(C2CC2)n1	664572285	OMQAVQJFDCMGTB-BETUJISGSA-N	241.338	3.041	30	40	BGEB	
COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1	4976873	OFEQQTYRDPCJGU-RMKNXTFCSA-N	242.274	3.493	30	40	BGEB	biogenic
O=C[C@H]1C[C@H]1c1cccc(Cl)c1Cl	75422324	NDYSQFIMGLJBBL-HTRCEHHLSA-N	215.079	3.296	30	40	BGEB	
Clc1ccc(N/N=C/c2cccnc2)cc1	5158588	WQWTYNSIOFZNGG-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
N#CCc1ccc(NC2CCCC2)cc1	37071268	XETJLOFLKZYEPA-UHFFFAOYSA-N	200.285	3.107	30	40	BGEB	
N#Cc1cc(N)ccc1Nc1ccc(F)cc1	41020603	UOSULDNVCYIUDJ-UHFFFAOYSA-N	227.242	3.023	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(F)c(C)c1	95632380	HJIHARUNYWBJFG-ZDUSSCGKSA-N	220.287	3.037	30	40	BGEB	
FC(F)(F)Oc1ccccc1C#CC1CC1	95633924	UFGFJUAQSKICNO-UHFFFAOYSA-N	226.197	3.347	30	40	BGEB	
C(=N/C1=NN(c2ccccc2)CC1)\c1ccccc1	353587	UDYKAVIZNPTVDK-GHRIWEEISA-N	249.317	3.329	30	40	BGEB	
Cc1ncc(/C=C/C(=O)c2ccccc2O)s1	5218949	PBWGAYSBRBDYNF-VOTSOKGWSA-N	245.303	3.053	30	40	BGEB	
N#Cc1ccc(NCc2ccc(Cl)cc2)nc1	20210385	BWWMIDNDXUMDNS-UHFFFAOYSA-N	243.697	3.219	30	40	BGEB	
C[C@H](Nc1ccc(C#N)cc1N)c1ccccc1	35674315	QWOZROVMEJUVMD-NSHDSACASA-N	237.306	3.314	30	40	BGEB	
N#Cc1c(O)ccc2cc(Br)ccc12	39603716	SJUZWKMARZTWSU-UHFFFAOYSA-N	248.079	3.180	30	40	BGEB	
C=C(c1ccccc1)C(OCC)OCC	43503314	PGRGWTSTROMQAI-UHFFFAOYSA-N	206.285	3.099	30	40	BGEB	
CCCCCCCCCCC[C@H](N)C(=O)O	1570999	JZXHUPALAOUFMA-LBPRGKRZSA-N	229.364	3.319	30	40	BGEB	biogenic,in-vitro
Cc1ccc(/[N+]([O-])=C/c2ccccc2)cc1	1608476	ZMHRQDZDFYMPOF-PTNGSMBKSA-N	211.264	3.256	30	40	BGEB	
O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)C1=O	4983024	MMAWBPWHFOUSIJ-MRXNPFEDSA-N	248.281	3.006	30	40	BGEB	
N#Cc1ccc([C@H](N)c2cccc(Cl)c2)cc1	1554770582	FKCAASAAWUVPGV-AWEZNQCLSA-N	242.709	3.260	30	40	BGEB	
CCOc1ccc(/N=C/c2ccco2)cc1	494513	GWTAOUKMGGGTCW-GXDHUFHOSA-N	215.252	3.429	30	40	BGEB	
CCCCCCC[C@@H]1OCCN1C(C)C	1713946	ZBKKYWXVWALFFT-ZDUSSCGKSA-N	213.365	3.414	30	40	BGEB	
C#CCOc1ccc(CNC2CCCCC2)cc1	2741203	GTQZXWGXZRIUFA-UHFFFAOYSA-N	243.350	3.121	30	40	BGEB	
C=CCN(CC=C)C(=O)CCC1CCCC1	5382730	XHSIOXWAFATGBJ-UHFFFAOYSA-N	221.344	3.157	30	40	BGEB	
COc1ccc(C)c2c(Cl)c(C#N)cnc12	19517537	UWHUQELKCACNRG-UHFFFAOYSA-N	232.670	3.077	30	40	BGEB	
N#CC1(c2cccc(O)c2)CCCCC1	66339903	YDTUETIJAQWPHQ-UHFFFAOYSA-N	201.269	3.118	30	40	BGEB	
Cc1cc(C)c(C#N)c(-c2cccs2)n1	95215914	HNTRSTAYUWTRPN-UHFFFAOYSA-N	214.293	3.299	30	40	BGEB	
C=C(C)CSc1nc2ccccc2[nH]1	495704	CCMYHMPRLUYWEF-UHFFFAOYSA-N	204.298	3.231	30	40	BGEB	
CCC/C=C1/CCC[C@@](C)(C(C)=O)C1=O	1615575	RDKKHGFILBVXQS-YLBKJLTLSA-N	208.301	3.061	30	40	BGEB	
Clc1ccccc1N/N=C\c1ccccn1	5119139	UCPMMMANZROVFT-DHDCSXOGSA-N	231.686	3.181	30	40	BGEB	
C#Cc1cccc(NC(=O)c2sccc2C)c1	40488660	ORGKKKVDJZPRKO-UHFFFAOYSA-N	241.315	3.290	30	40	BGEB	
CCCCOc1ccc(/C=N/O)c(Cl)c1	205031020	OFLFFCQNGJIESS-MDWZMJQESA-N	227.691	3.327	30	40	BGEB	
Cc1cc(C)cc(/N=C/c2ccc(O)cc2O)c1	297688	KFTBJWBJFAWYOS-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
N#C[C@H](c1ccc(N)cc1)c1ccc(F)cc1	1855766	OGKREBZIRNUWFV-AWEZNQCLSA-N	226.254	3.063	30	40	BGEB	
N#C[C@@]1(c2ccccc2)N=N[C@H]2CCCC[C@@H]21	5081669	TYNSGSXOSWYHOS-IHRRRGAJSA-N	225.295	3.430	30	40	BGEB	
Cc1ccc(COc2cccc(/C=N\O)c2)cc1	11884818	LSERSVRJNPYXCW-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
CC(C)(C)[C@@H](C#N)NC(=O)CCC1CCCC1	75094352	HFWLGFZIOMCFSB-GFCCVEGCSA-N	236.359	3.011	30	40	BGEB	
N#Cc1cccnc1Nc1ccccc1Cl	19804510	VGXVDEIYOLCCKE-UHFFFAOYSA-N	229.670	3.350	30	40	BGEB	in-vitro
CC(C)CC#Cc1ccc(N(C)C)cc1	95633025	CRPYFUQBMAHZKZ-UHFFFAOYSA-N	201.313	3.150	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(C)c(F)c1	95633730	LBMXUDIUGAMKAH-CYBMUJFWSA-N	220.287	3.037	30	40	BGEB	
C=CC[C@H](OC(C)=O)c1ccc(F)cc1	2056121249	PFRPODHPFPMFIA-LBPRGKRZSA-N	208.232	3.006	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccccc2)s1	16488178	VBWBFLSOZPTZSJ-XYOKQWHBSA-N	247.279	3.102	30	40	BGEB	
N#Cc1ccc(NC2CCCCCC2)nc1	37389216	ONFNZZROLYFUDB-UHFFFAOYSA-N	215.300	3.088	30	40	BGEB	
Cc1cccc(N/C=C2/CCCC2=O)c1C	409184915	YUBFRHHWKNKCGJ-XFXZXTDPSA-N	215.296	3.352	30	40	BGEB	
C=CCNC(=O)Nc1ccc(C(C)C)cc1	43192416	PFPQSQYLLRUGQD-UHFFFAOYSA-N	218.300	3.118	30	40	BGEB	
N#Cc1ccc(C(F)(F)F)nc1-c1ccncc1	47212692	ZLPGRTPXSYPDBM-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
N#Cc1cc(Cl)c(N2CCCCC2)cc1C#N	1100148	CCJXCTCPVXDVIC-UHFFFAOYSA-N	245.713	3.074	30	40	BGEB	
N#Cc1cccnc1Oc1ccc(Cl)cc1	19427606	SXHKCNWJKWTOTA-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
C=CC[C@H]1Cc2ccccc2[C@@H](CC=C)N1	19735411	LKIGZPJQDYMQKT-DZGCQCFKSA-N	213.324	3.394	30	40	BGEB	
COc1ccc(Cc2ccc(F)cc2)cc1C#N	35326182	BYRQVLWFZKVFDN-UHFFFAOYSA-N	241.265	3.297	30	40	BGEB	
Oc1ccccc1/C=N/Cc1ccc(F)cc1F	57411768	WCSFQGOWUAEVJZ-RQZCQDPDSA-N	247.244	3.290	30	40	BGEB	
Oc1ccccc1/C=N/CCc1cccs1	57411829	UHZFVQVLMWHSTM-GXDHUFHOSA-N	231.320	3.115	30	40	BGEB	
Cc1cccc(C)c1CN(C)[C@H](C)CC#N	89688776	XDVJPPUZKOQOPB-CYBMUJFWSA-N	216.328	3.037	30	40	BGEB	
CC(C)(NCCCC#N)c1ccc(F)c(F)c1	96492188	WYXGQGZSUQNNNI-UHFFFAOYSA-N	238.281	3.093	30	40	BGEB	
CCCCCCC[C@H](N)c1cccnc1	107552797	ZGCNIQPBHSIQJU-ZDUSSCGKSA-N	206.333	3.442	30	40	BGEB	
C=C(Br)CCCCCC(=O)OCC	2567423	FGGNYJVCOLRHDJ-UHFFFAOYSA-N	249.148	3.409	30	40	BGEB	
Oc1ccccc1/C=N/Nc1ccc(F)cc1F	5161877	OWPVQQOXYGNLPR-LZYBPNLTSA-N	248.232	3.116	30	40	BGEB	
C=CCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1	5839641	YFWUGGROSAIVKG-DHZHZOJOSA-N	243.350	3.300	30	40	BGEB	
C/N=C(/c1ccccc1Cl)C1(O)CCCC1	22008215	FJGPXUPMNZOTLX-QINSGFPZSA-N	237.730	3.064	30	40	BGEB	in-vitro
CCn1ccnc1SCc1ccc(C#N)cc1	40030837	DZAAUDSBZKXSTQ-UHFFFAOYSA-N	243.335	3.067	30	40	BGEB	
CN(C)c1cccc(Oc2ccc(C#N)cc2)c1	40714442	QTNGTUOZQATMFC-UHFFFAOYSA-N	238.290	3.417	30	40	BGEB	in-vitro
Cc1sc2ncnc(N[C@@H](C)CC#N)c2c1C	58203418	LHYQENVJIIHBIU-ZETCQYMHSA-N	246.339	3.022	30	40	BGEB	
O/N=C(\Cl)c1c[nH]c2cccc(Cl)c12	228913354	XLMYAFFGDNTQTN-LCYFTJDESA-N	229.066	3.196	30	40	BGEB	
C/C=C/C(=O)c1ccc(N(CC)CC)cc1	309506924	LSTIEHCCKCVLAT-QPJJXVBHSA-N	217.312	3.292	30	40	BGEB	
C/C(=N/O)[C@@H](c1ccccc1)N1CCCCC1	5369842	ULKSYLATQCXYNM-UZFBZYOGSA-N	232.327	3.064	30	40	BGEB	
COc1ccc(SCCCC#N)cc1OC	77732881	QFASACANHLPYFU-UHFFFAOYSA-N	237.324	3.100	30	40	BGEB	
C=CCCCNc1ccc(C)c(C(=O)N(C)C)c1	81161197	XEFPHWYJDLUOLJ-UHFFFAOYSA-N	246.354	3.075	30	40	BGEB	
C=CCc1ccc(OC)c(C(F)(F)F)c1	95631387	BIYAILDQWWBGSK-UHFFFAOYSA-N	216.202	3.443	30	40	BGEB	
CCO[C@H](C)OCC#Cc1cc(C)cc(C)c1	95633039	KVNXITMATAWFON-AWEZNQCLSA-N	232.323	3.054	30	40	BGEB	
N#CCN[C@@H](c1ccccc1F)C1CCCC1	96492281	XTNJBJIQOYHARE-CQSZACIVSA-N	232.302	3.170	30	40	BGEB	
COc1c(C(=O)O)sc(N=[N+]=[N-])c1Cl	96511037	KFDRWCPSLAZSGW-UHFFFAOYSA-N	233.636	3.050	30	40	BGEB	
CCN(CC)c1cccc2c1/C(=N\O)CCCC2	104299973	XWNMJJVSBZRJHZ-SSZFMOIBSA-N	246.354	3.438	30	40	BGEB	
N#CC1(c2cccc(C(F)(F)F)n2)CCC1	218365482	SWEWKNPKLPMNIB-UHFFFAOYSA-N	226.201	3.046	30	40	BGEB	
CCCCCCCCC(=O)Nc1nncs1	3770896	XUHMTXAQVDIJOZ-UHFFFAOYSA-N	241.360	3.227	30	40	BGEB	
N#Cc1ccc(/C=C/c2ccsc2)nc1	32936530	UOZMCQCJNMCRDO-HNQUOIGGSA-N	212.277	3.185	30	40	BGEB	
C=C(Br)Cc1cccs1	36467081	ORFTXUKONCEGQN-UHFFFAOYSA-N	203.104	3.199	30	40	BGEB	
O=CCCCc1ccc(C(F)(F)F)cc1	65748959	XXXUUFJYLJTYPA-UHFFFAOYSA-N	216.202	3.227	30	40	BGEB	in-vitro
Cc1cc(C#C[C@@H](O)C(C)C)ccc1Cl	95631708	WNTQCQWXPVHCFT-CYBMUJFWSA-N	222.715	3.017	30	40	BGEB	
C=C(Cl)COc1cc(C)cc(C)c1C=O	96526218	YKNBHPZBTOLKML-UHFFFAOYSA-N	224.687	3.247	30	40	BGEB	
C[Si](C)(C)C1=C[C@H]2CCCC[C@@H]2C1=O	195753028	CWBXDKVNKLNNKW-ZJUUUORDSA-N	208.377	3.179	30	40	BGEB	
CCC(C)(C)C(=O)c1cccc(F)c1C#N	309223571	RMLFQANJQYDROE-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
C=CCOC(=O)n1c(=S)oc2ccccc21	2180771	TXDKOXJVFXPRPJ-UHFFFAOYSA-N	235.264	3.134	30	40	BGEB	
Cn1cnc2cc(/N=C/c3cccs3)ccc21	548685	GRXMFYHPGBQWCI-RIYZIHGNSA-N	241.319	3.385	30	40	BGEB	
C=CCNc1ncnc2sc3c(c12)CCCC3	1877876	SKDNECHNCXRLMX-UHFFFAOYSA-N	245.351	3.168	30	40	BGEB	
C=C(Cl)Cc1ccc(C(=O)OCC)cc1	2567484	SGPLRIQBGLIRHE-UHFFFAOYSA-N	224.687	3.158	30	40	BGEB	
O=C1CCCC(Nc2ccccc2F)=C1Cl	5278088	DBWPKMRSBUROSD-UHFFFAOYSA-N	239.677	3.441	30	40	BGEB	
CCC/N=C/c1cc2cccc(C)c2nc1O	9470341	GUTRAOJPTBYFEI-OQLLNIDSSA-N	228.295	3.078	30	40	BGEB	
O=CCc1cc(C(F)(F)F)ccc1Cl	95631409	IFCCKWWYYFCCDT-UHFFFAOYSA-N	222.593	3.100	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(F)cc(Cl)c1	95633350	CNLPVGHMLWWILN-ZDUSSCGKSA-N	240.705	3.382	30	40	BGEB	
N#Cc1ccc(N[C@H]2CCc3ccccc32)nc1	32869679	FSMCYJQQKWBKQF-AWEZNQCLSA-N	235.290	3.053	30	40	BGEB	
CCC(CC)C(=O)Nc1ccc(CC#N)cc1	48463145	YLBICFZQMIDUSI-UHFFFAOYSA-N	230.311	3.127	30	40	BGEB	
CC[C@@](C)(O)C#Cc1cccc(Cl)c1C	95631567	NWCVEBFZRWDGPN-CYBMUJFWSA-N	222.715	3.161	30	40	BGEB	
O=C(/C=C/Nc1ccccc1)c1ccco1	136101153	JTDXLWCANRJDID-CMDGGOBGSA-N	213.236	3.088	30	40	BGEB	
CN1/C(=C\C(=O)C2CC2)C(C)(C)c2ccccc21	32694273	LMRHSOASWKBFFS-GDNBJRDFSA-N	241.334	3.277	30	40	BGEB	
C[Si](C)(C)C#Cc1ccc(F)c(F)c1	203850113	NTYPQTJKROFKMA-UHFFFAOYSA-N	210.299	3.194	30	40	BGEB	
Cc1cc(C)nc(/N=C/c2ccccc2O)c1	17063035	MVOXRRKXSRYNDU-OQLLNIDSSA-N	226.279	3.155	30	40	BGEB	
C=CCc1sccc1Br	39238601	YSZKCBQLDLUYFV-UHFFFAOYSA-N	203.104	3.239	30	40	BGEB	
CC/C=N/Nc1nc2ccccc2s1	45237493	LMMDPLQHWNXXAB-YRNVUSSQSA-N	205.286	3.104	30	40	BGEB	
C=CCc1ccccc1OC(F)(F)F	95631352	CXNZRUGQPZCEHH-UHFFFAOYSA-N	202.175	3.314	30	40	BGEB	
C=C(C)CN[C@H](C[C@@H]1CCOC1)c1ccccc1	96492221	IDGQVLZDIUNRCE-GOEBONIOSA-N	245.366	3.320	30	40	BGEB	
C=CCCC(=O)c1cc(F)c(F)cc1OC	382711628	ZDKQGYDMUVXXKH-UHFFFAOYSA-N	226.222	3.122	30	40	BGEB	
CCCC[C@](CC)(CC=O)N1CCCCC1	15442146	XVRCEXMKCRIWQT-CQSZACIVSA-N	225.376	3.400	30	40	BGEB	
O=C(O)c1ccc(/N=C\c2cccs2)cc1	15636463	NFKOTVHQEVUACX-JYRVWZFOSA-N	231.276	3.197	30	40	BGEB	
C[C@H](Nc1ncccc1C#N)c1ccccc1	19483185	VOECJRQTKLYAPR-NSHDSACASA-N	223.279	3.126	30	40	BGEB	
CC(C)(O)C#Cc1cc(Cl)cc(Cl)c1	22203359	HJDIWINSLHYFPY-UHFFFAOYSA-N	229.106	3.116	30	40	BGEB	
N#Cc1ccc(C(F)(F)F)nc1-c1cccnc1	47212690	WFRNNMVVBJHKBA-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
CCSC(=O)N1C=Cc2ccccc2[C@@H]1C#N	1729783	GCDCPALIVWAHIG-LBPRGKRZSA-N	244.319	3.411	30	40	BGEB	
c1ccc(C(OC[C@@H]2CO2)c2ccccc2)cc1	3379453	AMFIUYBZYJZWAU-HNNXBMFYSA-N	240.302	3.191	30	40	BGEB	
CCCCSC(=N)N/N=C/c1ccccc1	4041604	NEOLNTAAHFRLHY-GXDHUFHOSA-N	235.356	3.078	30	40	BGEB	
C[C@H](NCCCC#N)c1ccc(F)cc1Cl	96491909	HIOONFZSCRNDPK-VIFPVBQESA-N	240.709	3.433	30	40	BGEB	
CCCCCCC[C@]1(C)OC[C@@H](C)O1	1689262	AEGTXRAMXBTODF-VXGBXAGGSA-N	200.322	3.498	30	40	BGEB	biogenic
N#Cc1ccsc1NC(=O)C1CCCCC1	4330548	ZMVQABFLUKHTJV-UHFFFAOYSA-N	234.324	3.139	30	40	BGEB	
O/N=C/c1ccc(-c2nc3ccccc3o2)cc1	41127072	XHTWGYLNYLNMHW-OQLLNIDSSA-N	238.246	3.303	30	40	BGEB	
C=CCN(CC=C)c1c(N)cccc1Cl	42783201	ZHUIZIAKAUYKFP-UHFFFAOYSA-N	222.719	3.101	30	40	BGEB	
CN1/C(=N\c2ccccc2)C(=O)c2ccccc21	102102227	YDVLCBOBOUEMGQ-NXVVXOECSA-N	236.274	3.049	30	40	BGEB	
CC(=O)c1cc(C#N)c(SCC(C)C)nc1C	1382951	BUPSMAWCHJEGSD-UHFFFAOYSA-N	248.351	3.212	30	40	BGEB	
C[C@H]1CC[C@H](C[C@@H](C)S)C[C@@H]1S	4775691	FNVCNCIKDPBTAK-JLIMGVALSA-N	204.404	3.429	30	40	BGEB	
CCSC(=O)N1C=Cc2ccccc2[C@H]1C#N	5104231	GCDCPALIVWAHIG-GFCCVEGCSA-N	244.319	3.411	30	40	BGEB	
O/N=C/c1ccc(-c2nc3ccccc3s2)o1	11690482	PDWPGABNLBUDMD-NTUHNPAUSA-N	244.275	3.364	30	40	BGEB	
O=C1/C(=C/c2cccs2)Oc2ccccc21	1687461	ISQISRDFDBUCKK-WQLSENKSSA-N	228.272	3.364	30	40	BGEB	
CSc1nc(-c2ccc(F)cc2)ccc1C#N	3128338	DYHAWXBFWPONDW-UHFFFAOYSA-N	244.294	3.481	30	40	BGEB	
C#CCOc1ccccc1/C=N/c1ccccc1	6295440	SDQGLUTWCOONDY-GHRIWEEISA-N	235.286	3.449	30	40	BGEB	
Cc1cc2cc(C#N)c(Cl)nc2cc1C	11985169	RWTVCAFOPUIWIV-UHFFFAOYSA-N	216.671	3.377	30	40	BGEB	
O=C1/C(=C\c2cccs2)Oc2ccccc21	17314853	ISQISRDFDBUCKK-XYOKQWHBSA-N	228.272	3.364	30	40	BGEB	
CCC(CC)CNc1ccc(C#N)cc1	19950874	KGZZFTDPDRFRGA-UHFFFAOYSA-N	202.301	3.406	30	40	BGEB	
CCc1ccccc1Nc1ccc(C#N)cc1N	35674598	RUVPYFJIBDQSST-UHFFFAOYSA-N	237.306	3.446	30	40	BGEB	
CC(=O)/C(Sc1nc2ccccc2[nH]1)=C(\C)O	101152846	MMSJDUVQOKSYMJ-XFFZJAGNSA-N	248.307	3.034	30	40	BGEB	
CCCC/N=C/c1cc2ccc(C)cc2[nH]c1=O	9190958	BZUHANYPVADGFG-MHWRWJLKSA-N	242.322	3.056	30	40	BGEB	
C(=N/c1ccncc1)\c1c[nH]c2ccccc12	17042269	QVQQXQSTMQBSES-CXUHLZMHSA-N	221.263	3.314	30	40	BGEB	
CC(=O)c1ccccc1/N=C\[C@@H]1CCCCC1=O	17147418	YSVNHQKRTQOLCP-KPENOIPVSA-N	243.306	3.351	30	40	BGEB	
C=CCCNc1cccc(Br)c1	70591385	KKSVHAURHNYLQO-UHFFFAOYSA-N	226.117	3.437	30	40	BGEB	
CC(C)(C)OC(=O)/C=C/c1ccc(CC#N)cc1	22053697	UHGFRQZECZHVKY-CMDGGOBGSA-N	243.306	3.108	30	40	BGEB	in-vitro
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1	25438298	DRXUURSFEURVEN-MFKMUULPSA-N	242.322	3.082	30	40	BGEB	
C=CC[C@@H](Cc1ccc(Cl)cc1)C(=O)O	86336534	AYKCRVGFKUDDDJ-JTQLQIEISA-N	224.687	3.159	30	40	BGEB	
CCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-]	225293179	ZCYPYLFOLUJJFB-UHFFFAOYSA-N	248.282	3.163	30	40	BGEB	
N#Cc1c(F)cccc1C(=O)Cc1ccccc1	575361669	DCSWHCBRIHSURO-UHFFFAOYSA-N	239.249	3.123	30	40	BGEB	
CCCCCCCCSCC(=O)O	1693812	ZAUNEXPULNQGCU-UHFFFAOYSA-N	204.335	3.165	30	40	BGEB	
CCC(=O)/C=C1/Sc2ccccc2N1CC	100494418	TZGSCXHSZFIZQP-UKTHLTGXSA-N	233.336	3.439	30	40	BGEB	
Cc1cc(/C=N/Cc2ccccc2)c(C)n1C	408784068	RBRMUNLLGCDLIF-LFIBNONCSA-N	226.323	3.261	30	40	BGEB	
CC1=CC(=O)C=C[C@]1(C)C(Cl)(Cl)Cl	2362549	HDMAZHTXTAAUMK-QMMMGPOBSA-N	239.529	3.448	30	40	BGEB	
C[C@@H](Nc1ccc(C#N)cc1N)c1ccccc1	35674317	QWOZROVMEJUVMD-LLVKDONJSA-N	237.306	3.314	30	40	BGEB	
N#CCCCCOc1cccc(F)c1F	62614808	YSOVQEVNJYPSJM-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
COc1ccc(/C=N\c2ccccc2O)cc1	100405341	CXQBWMKQSJPURB-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(O)cc2)cc1	85687	LXUWDLKAQOFUGU-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
O/N=C/c1sccc1Oc1ccccc1	161487	ILHMQLOQEDQAAU-XYOKQWHBSA-N	219.265	3.349	30	40	BGEB	
Cc1cc(C)c(C#N)c(SCC(F)(F)F)n1	495668	AQKSMYZVOIGFIU-UHFFFAOYSA-N	246.257	3.225	30	40	BGEB	
O=C(/C=C\c1ccccc1)c1ccccc1O	3965593	AETKQQBRKSELEL-KHPPLWFESA-N	224.259	3.288	30	40	BGEB	
COc1ccccc1/N=C\c1ccccc1O	101422792	BQQFVTMDJOVKBH-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
COc1cccc(N/C=C2\CCC[C@H](C)C2=O)c1	224558286	FEASNDYSJGPMAN-OCUQMRJBSA-N	245.322	3.380	30	40	BGEB	
C=C(C)C(=O)c1cc(OC)ccc1Cl	306553372	BFTKYYSGVXIFBF-UHFFFAOYSA-N	210.660	3.107	30	40	BGEB	
N#Cc1ccccc1COc1ccccc1C#N	3618315	BSHFDJXVRHJVPX-UHFFFAOYSA-N	234.258	3.009	30	40	BGEB	
C[C@@H](C#N)Sc1ncc(-c2ccccc2)n1C	8132711	UYUSWDZYLSSDIW-JTQLQIEISA-N	243.335	3.091	30	40	BGEB	
C[C@@H](S)c1ccc(Br)cc1	26514474	ZHYMGSZJYZRBDY-ZCFIWIBFSA-N	217.131	3.440	30	40	BGEB	
Cc1ccc(N/C=C2/CCCC2=O)c(C)c1	409181124	XABLMWBLYQJCTC-XFXZXTDPSA-N	215.296	3.352	30	40	BGEB	
CC1=CC[C@@H]2N=C(c3ccccc3)C[C@]2(C)C1=O	4429018	PFVDLRROPRIHAT-HOCLYGCPSA-N	239.318	3.173	30	40	BGEB	
O=C(/C=C/c1cccc(F)c1)c1ccco1	39826472	FQQHURMWGFUMII-VOTSOKGWSA-N	216.211	3.315	30	40	BGEB	
CC(C)(CO)/N=C\c1ccc(Cl)c(Cl)c1	100523411	RFRQXSMFWLPOHD-NSIKDUERSA-N	246.137	3.183	30	40	BGEB	
C#C[C@]1(OC(C)=O)CC[C@H](c2ccccc2)CC1	101135735	OPSNEDOUCBPSCH-IYBDPMFKSA-N	242.318	3.279	30	40	BGEB	
C/C(=N\OC(=O)c1ccccc1)c1cccs1	4535637	VEDLFVRPLQEYON-GXDHUFHOSA-N	245.303	3.329	30	40	BGEB	
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccccc1F	6586381	SCHYLABKZRPYEQ-DYBVGFEPSA-N	234.318	3.423	30	40	BGEB	
C=CCNc1ccc(-c2ccc(Cl)cc2)nn1	20716461	KQIVPRAKZJOICZ-UHFFFAOYSA-N	245.713	3.395	30	40	BGEB	
Cc1ccc(/[N+]([O-])=C\c2ccccc2)cc1	34597402	ZMHRQDZDFYMPOF-RVDMUPIBSA-N	211.264	3.256	30	40	BGEB	
Cc1ccc(SC2=CC(=O)CC2)cc1	38700977	UNKPVPNYRVUIBA-UHFFFAOYSA-N	204.294	3.334	30	40	BGEB	
Cc1ncsc1C(=O)/C=C/c1cccc(O)c1	48325167	PRIJMALDOPNJFY-AATRIKPKSA-N	245.303	3.053	30	40	BGEB	
C=CCCC(=O)c1ccc(OC)c(C)c1	106882772	LPGACQKZFFXKJF-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
CCc1ccc(C#N)n1Cc1ccc(F)cc1	226022475	KFEWUIQDOWQFMV-UHFFFAOYSA-N	228.270	3.110	30	40	BGEB	
CCCCCCCC[C@@H]1OC[C@@H](C)O1	1584046	AGNUIQKIUPCFET-VXGBXAGGSA-N	200.322	3.498	30	40	BGEB	endogenous,in-man
CCCCCCCOC(=O)C1(O)CCCCC1	1874376	LLFUKNUDNPITNF-UHFFFAOYSA-N	242.359	3.195	30	40	BGEB	
Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1	16972504	UFVWBNWWSIZUEH-JXMROGBWSA-N	241.265	3.304	30	40	BGEB	
C[C@H](c1cccc(O)c1)N(C)CCCCC#N	71892978	IDAKUVJGZLLAJV-GFCCVEGCSA-N	232.327	3.079	30	40	BGEB	
CC[C@H]1CCCC[C@@H]1N(C)c1ccc(C#N)cn1	84735473	QAEMIAWMVSNQFO-KBPBESRZSA-N	243.354	3.358	30	40	BGEB	
CC1=CCC[C@H](C)[C@@H]1CN(CCC#N)CCC#N	191110092	BSAPOTUEHQZDQS-LSDHHAIUSA-N	245.370	3.108	30	40	BGEB	
CCCC/C=C(/C)[C@@](C#N)(CC)C(=O)OC	1716505	ZWPHRSLOLKGUMA-FUWURINLSA-N	223.316	3.216	30	40	BGEB	
CC1=C2[C@@H](CC[C@H]1NC1=CC(=O)CCC1)C2(C)C	11535963	FZMXWPZYICVRGC-ZIAGYGMSSA-N	245.366	3.348	30	40	BGEB	biogenic
C=C(C)CNC(=S)Nc1ccc(C)cc1C	16211928	MBHRDONDMJBXBM-UHFFFAOYSA-N	234.368	3.166	30	40	BGEB	
C=CCNc1nc(-c2cccc(OC)c2)cs1	21224829	VMBNEDVAYJFMFQ-UHFFFAOYSA-N	246.335	3.417	30	40	BGEB	
Cc1ccccc1Nc1ccc(C#N)cc1N	35674622	HYPHAZLKTNHNSS-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
N#Cc1ccccc1-c1ccc(C=O)cc1	1259699	GOMLISZHRJBRGK-UHFFFAOYSA-N	207.232	3.038	30	40	BGEB	
C[C@H](C(=O)O)c1ccc(/C=C2\CCCC2=O)cc1	26269289	LQCIKPYFWJPEDQ-YWEFTTLKSA-N	244.290	3.011	30	40	BGEB	
C=CCNC(=O)CCCCCCCCC	1714945	RJJZEEDKBAMFKP-UHFFFAOYSA-N	211.349	3.429	30	40	BGEB	
Cc1c(C#N)c(N)n(-c2cccc(Cl)c2)c1C	12372550	LAICMSHWIXBOHV-UHFFFAOYSA-N	245.713	3.201	30	40	BGEB	
N#Cc1ccc(NC(=O)C2CCCCC2)cc1	3314068	ZUPADUUULHKTJR-UHFFFAOYSA-N	228.295	3.077	30	40	BGEB	
C#Cc1cccc(OCc2ccccc2)c1	67794674	CNOZVDJTLDNZFR-UHFFFAOYSA-N	208.260	3.247	30	40	BGEB	
CC(=O)c1c(C)oc(-n2c(C)ccc2C)c1C#N	70453883	OWJCARCHRYJVHS-UHFFFAOYSA-N	242.278	3.070	30	40	BGEB	
Cc1ccc2oc(N[C@H]3CCC[C@H]3C#N)nc2c1	72312150	URJVOVDGPYEJDD-QWRGUYRKSA-N	241.294	3.240	30	40	BGEB	
C[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1	95633490	NQZLYFQRMJBUOO-QMMMGPOBSA-N	229.106	3.116	30	40	BGEB	
N#CC1(Cc2ccc(F)cc2Cl)CC1	306371865	PJAMBXKFXXXMEN-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
COc1cccc(/N=C/c2cc(C)n(C)c2C)c1	408778894	ZDKOHVDZZWBJPF-MHWRWJLKSA-N	242.322	3.401	30	40	BGEB	
C[C@H]1[C@@H](C=O)CC[C@@]2(C)Oc3ccccc3C[C@H]12	4854616	YKCKTEJJLHWKKJ-ADSMDIBLSA-N	244.334	3.241	30	40	BGEB	
C[C@H]1CCC/C(=C\c2ccc(O)cc2)C1=O	13122229	WEAISWDHPIHAKA-LZAIMSLLSA-N	216.280	3.165	30	40	BGEB	
CN(Cc1ccc(C#N)cc1)Cc1ccsc1	95966258	VLASOAYDLIPTBW-UHFFFAOYSA-N	242.347	3.252	30	40	BGEB	
COc1ccc(/C=N/CCc2ccccc2)cc1	5358695	LIEINIMOJFWECY-GHRIWEEISA-N	239.318	3.357	30	40	BGEB	
O/N=C/C(=N/O)c1ccc(C2CCCCC2)cc1	5569619	ZVYBRWBHXIBYTD-AGZLXIDLSA-N	246.310	3.373	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(O)cc2)c1	18066113	RCEIEFIXHJTSKH-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
CN(C)[C@H](C#N)c1ccc(Cl)cc1Cl	19935007	FVIKLOJHWDSJPW-SNVBAGLBSA-N	229.110	3.120	30	40	BGEB	
Cc1cc(F)cc(C#CCO[C@H]2CCCCO2)c1	95632278	SHRBSRIRQDNWHP-HNNXBMFYSA-N	248.297	3.029	30	40	BGEB	
C[C@@](O)(C#Cc1ccc(F)cc1)c1ccccc1	95632489	ZDEIMAXUWJFBET-MRXNPFEDSA-N	240.277	3.085	30	40	BGEB	
CC[C@](C)(O)C#Cc1cc(C)c(C)cc1C	95633861	JJJYNJHSHIPGHQ-HNNXBMFYSA-N	216.324	3.124	30	40	BGEB	
C=CC12CCC(NC(=O)OC(C)(C)C)(CC1)C2	220320164	RUIUSVLNDNEMTQ-UHFFFAOYSA-N	237.343	3.400	30	40	BGEB	
CCC(C)(C)C(=O)c1cccc(C#N)c1	2514181	HYFXXDVUMWFGPE-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
C[C@H]1C[C@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1	25438304	DRXUURSFEURVEN-GXFFZTMASA-N	242.322	3.082	30	40	BGEB	
CCOc1ccc(C#C[Si](C)(C)C)cc1	197899554	OYKBZRCAZYSFIK-UHFFFAOYSA-N	218.372	3.314	30	40	BGEB	
C=C1CCC(NC(=O)Nc2cccs2)CC1	1565519757	OJMZSQVJDWKNOE-UHFFFAOYSA-N	236.340	3.368	30	40	BGEB	
CC1(C(Cl)(Cl)Cl)C=CC(=NO)C=C1	255871	FFIUGWWVIJGPJQ-UHFFFAOYSA-N	240.517	3.319	30	40	BGEB	biogenic
O=C1/C(=C\c2cccnc2)Sc2ccccc21	12410301	BKRNIMZTMJQFSU-MDWZMJQESA-N	239.299	3.411	30	40	BGEB	
CCCC/C(C#N)=N/Oc1ccccc1	16922883	FNPYLWHEDLKAII-KAMYIIQDSA-N	202.257	3.135	30	40	BGEB	
C/C(=C/NC(C)(C)C)C(=O)c1ccccc1	24717408	FJSQJLMGLOBWTF-KHPPLWFESA-N	217.312	3.161	30	40	BGEB	
COc1ccc(/N=C\c2ccc(O)cc2)cc1	100489458	JFVWOEIMTLSAAO-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
COc1ccc2c(C)cc(SCC#N)nc2c1	1886339	CKGGOTQQQMHJIA-UHFFFAOYSA-N	244.319	3.168	30	40	BGEB	
CCOC(=O)[C@@H](C#N)c1ccc2ccccc2c1	2530060	XSMRCCSZXYUQDE-AWEZNQCLSA-N	239.274	3.010	30	40	BGEB	
Cc1ccc(CN(C)Cc2ccc(C#N)cc2)o1	35122340	KJDUQSPYUKAIJJ-UHFFFAOYSA-N	240.306	3.092	30	40	BGEB	
N#CCc1cc(-c2ccc(Cl)cc2)on1	36657699	OCYYBECMRCHNOE-UHFFFAOYSA-N	218.643	3.061	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@H]12	44602242	CVUANYCQTOGILD-COMQUAJESA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
N#CCCCCCOc1ccc(F)c(F)c1	95733930	OAPFOOXLSOLTKQ-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
C=CCc1ncccc1NC(=O)OC(C)(C)C	199831669	NJVILQBJQIVCIE-UHFFFAOYSA-N	234.299	3.157	30	40	BGEB	
Clc1ccc(CN/N=C/c2ccccc2)cc1	10118821	VRRQQVYGNCXMRG-MHWRWJLKSA-N	244.725	3.464	30	40	BGEB	
Cc1nc(C#N)c(N[C@@H](C)c2ccccc2)o1	26688781	JJWVLCGNJDEDBF-VIFPVBQESA-N	227.267	3.028	30	40	BGEB	
Cc1c(C#N)c(N)n([C@H](C)c2ccccc2)c1C	34071177	RFMPKXIVILASJR-GFCCVEGCSA-N	239.322	3.168	30	40	BGEB	
C/C=C/C(=O)N1C(C)=Cc2ccccc2[C@@H]1C#N	75260790	JEAMBLQHGGXDPU-ZRFDWSJLSA-N	238.290	3.030	30	40	BGEB	
Cc1cc(CC#N)c(F)cc1C(F)(F)F	91252189	CBMBAVZSZLOOAE-UHFFFAOYSA-N	217.165	3.219	30	40	BGEB	
CC1=Nc2ccccc2/C1=N\Nc1cccnc1	102962595	KGBPGBJVEKETGZ-JXAWBTAJSA-N	236.278	3.004	30	40	BGEB	
Cc1cccc([C@@H](C#N)c2ccc(N)cc2)c1	394402	KQMBCDRWFYLGBF-HNNXBMFYSA-N	222.291	3.233	30	40	BGEB	
O/N=C1/CCCCCC[C@@H]1N1CCCCC1	5612825	LFXUIEQQKXOFRD-BSHRGCEOSA-N	224.348	3.025	30	40	BGEB	
O=CCc1ccc(OCc2ccccc2)cc1	34544406	FVIRBJOGMPKDHO-UHFFFAOYSA-N	226.275	3.007	30	40	BGEB	in-vitro
Cc1cc(C)cc(C#CCO[C@@H]2CCCCO2)c1	95633063	OMQIQHITWISWFU-MRXNPFEDSA-N	244.334	3.198	30	40	BGEB	
CC(C)=CC(=O)c1c[nH]c2ccc(F)cc12	199734619	PFCBSBGEYAPQBL-UHFFFAOYSA-N	217.243	3.456	30	40	BGEB	
Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)o1	95456	YFDXFVDFGBQTIM-VGOFMYFVSA-N	248.213	3.386	30	40	BGEB	
c1ccc(COc2ccc([C@@H]3CO3)cc2)cc1	22210520	KTFPWENWGCSNHE-HNNXBMFYSA-N	226.275	3.337	30	40	BGEB	
N#Cc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	22357349	RAXSAQHEGCJHRK-RMKNXTFCSA-N	249.269	3.160	30	40	BGEB	
O=C(/C=C\c1c[nH]c2ccccc12)C(F)(F)F	33376532	NVKOBNNCHGLNGA-WAYWQWQTSA-N	239.196	3.313	30	40	BGEB	
CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1	48824394	MKXNIUMHRIXHGU-UHFFFAOYSA-N	236.702	3.196	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(F)cc2)o1	100066890	DJQRUAWLNBBAAX-NTUHNPAUSA-N	234.186	3.078	30	40	BGEB	
N#Cc1cccc(Br)c1C(F)F	238543591	NLOOROGYVINPKE-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
COCCCC(F)(F)C(F)(F)C(F)(F)F	1565659636	OZNVBHGPHITQIR-UHFFFAOYSA-N	242.134	3.246	30	40	BGEB	
C=CCNC(=S)Nc1ccc(C)cc1Cl	3203466	YAOODULDMIJFJB-UHFFFAOYSA-N	240.759	3.121	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2csnn2)c(C)c1	44025238	XDRPBDRIBWOITM-GQCTYLIASA-N	244.319	3.051	30	40	BGEB	
C#CCCN1CCC[C@H]1c1cccc(C)c1	89669427	DDCJYMSCOZJXMF-HNNXBMFYSA-N	213.324	3.155	30	40	BGEB	
O/N=C/c1cc(C(F)(F)F)ccc1Cl	100473067	NNACBOFITWRUHJ-YIXHJXPBSA-N	223.581	3.167	30	40	BGEB	
Nc1ccc(C=C/C(=N/O)c2ccccc2)cc1	2049241022	YEWFNOQWQBJAKY-DYAQJSOHSA-N	238.290	3.161	30	40	BGEB	
Cc1c(C)c(C#N)c2ccccc2c1C#N	3847645	YZAKCOOEQZZQMK-UHFFFAOYSA-N	206.248	3.200	30	40	BGEB	biogenic
O/N=C(\c1ccccn1)[C@H]1C[C@@H]1c1ccccc1	13121999	LLTGJZQOEJPCRO-OJVXUPTESA-N	238.290	3.064	30	40	BGEB	
C[C@@](C#N)(NCc1ccccc1)c1ccccc1	31937702	HLFDNKVYUJIQJD-INIZCTEOSA-N	236.318	3.215	30	40	BGEB	
CC(C)c1ccccc1NC(=O)CSCC#N	40088049	VRYUPCFLAZTHCE-UHFFFAOYSA-N	248.351	3.005	30	40	BGEB	
C[C@H](O)CC#Cc1ccc(-c2ccccc2)cc1	95632836	PPFQJGJJXIXAFK-AWEZNQCLSA-N	236.314	3.476	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(C)c(F)c1	95633701	VHXGXGDEUKJXFV-CQSZACIVSA-N	234.314	3.427	30	40	BGEB	
C=CCCC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1	96432162	FTFLBVZFZWFADL-IUODEOHRSA-N	229.323	3.172	30	40	BGEB	
CC(C)(C)C(=O)/C=C\Nc1ccc(F)cc1	104920954	LGZIHYQANMUSCW-HJWRWDBZSA-N	221.275	3.367	30	40	BGEB	
CC(C)[C@@H](NCC#N)c1ccccc1Cl	95985227	XDNMDQWSUGJMOS-GFCCVEGCSA-N	222.719	3.150	30	40	BGEB	
CCCCCCCCC[C@@H](O)CCCO	3033120	ZJEHYUMQZWREEO-CYBMUJFWSA-N	216.365	3.261	30	40	BGEB	
O=C1/C(=C/c2ccncc2)Sc2ccccc21	12341415	RRCRNGWFBFNBAL-LCYFTJDESA-N	239.299	3.411	30	40	BGEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2	13555644	WCVHQFKRNJEWKD-UHFFFAOYSA-N	242.322	3.167	30	40	BGEB	
CCc1cccc2c(Cl)c(C#N)cnc12	19484539	VYFYYUFSVOJJMC-UHFFFAOYSA-N	216.671	3.322	30	40	BGEB	
C#C[C@H](Cc1ccccc1)NCc1ccccc1	34589296	JIKNPYZQIRXFKG-QGZVFWFLSA-N	235.330	3.021	30	40	BGEB	
CCN(/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC	100362959	IUPFRAHKPNPJPI-BTZHNTTCSA-N	235.371	3.237	30	40	BGEB	
C/C=C/C(=O)c1ccc(C(F)(F)F)cc1	138796890	YZUBGSYBLGQSMG-NSCUHMNNSA-N	214.186	3.464	30	40	BGEB	
O=C(/C=C/c1ccco1)/C=C/c1ccco1	1081477	XOOFLVNFEPIPIW-KQQUZDAGSA-N	214.220	3.168	30	40	BGEB	
N#Cc1ccc(/C=N/Nc2ccc(F)cc2)cc1	5018906	VJXCLLJNNVWURC-LICLKQGHSA-N	239.253	3.143	30	40	BGEB	
O=C(/C=C\c1ccccc1)c1ccc(O)cc1	13319955	UAHGNXFYLAJDIN-WDZFZDKYSA-N	224.259	3.288	30	40	BGEB	in-vitro
CC[C@@](C#N)(c1ccccc1)c1ccccn1	22015370	CFCRCFFHVKYXFN-OAHLLOKOSA-N	222.291	3.301	30	40	BGEB	
CNc1ccc(-c2ccccc2)cc1C#N	1888914007	AWFDLDQXWXHZJC-UHFFFAOYSA-N	208.264	3.267	30	40	BGEB	
CCCCC[C@H](CC=O)NC(=O)OC(C)(C)C	72481767	GSBODSPYPCQVRD-LLVKDONJSA-N	243.347	3.049	30	40	BGEB	
C=C1CCc2cc(Br)ccc21	91366354	ZQLUWPKLJNDZSI-UHFFFAOYSA-N	209.086	3.409	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(F)c(F)c1	95631852	IVOQVIWLRCHFLM-LBPRGKRZSA-N	238.277	3.258	30	40	BGEB	
C/C(CCc1ccc(OC(C)C)cc1)=N\O	100087929	YEYCDZHGPZTRLS-SDNWHVSQSA-N	221.300	3.257	30	40	BGEB	in-vitro
N#Cc1ccc2[nH]c(-c3ccsc3)nc2c1	105668525	PAPMVWGWFOUEMD-UHFFFAOYSA-N	225.276	3.163	30	40	BGEB	
CCCC/C=C\B1OC(C)(C)C(C)(C)O1	195882967	PAOJMGKYYPHNDO-KTKRTIGZSA-N	210.126	3.364	30	40	BGEB	
Cc1ccc(C)c(/N=C/c2cccc(O)c2O)c1	273830	VHKRLPXBEAQHRH-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
C(=N/N=C/c1cccs1)\c1cccs1	1711646	XVTPWYOBMHEEBR-MKICQXMISA-N	220.322	3.263	30	40	BGEB	
Fc1ccc(/C=N/Nc2ccccc2)cc1	5377467	UJIZDNUCCQBVBS-XNTDXEJSSA-N	214.243	3.272	30	40	BGEB	
C/C(=N\Cc1ccccc1)c1ccc(O)cc1O	16927446	UYOMBKBZFZFMRL-LFIBNONCSA-N	241.290	3.107	30	40	BGEB	
C[C@@H](C#N)CC(=O)c1ccc(C(F)(F)F)cc1	43368242	WTKSTSWDJUMOIP-MRVPVSSYSA-N	241.212	3.438	30	40	BGEB	
CC[C@@H](C)/N=C(\C)c1cc2ccccc2oc1=O	68601491	IPIYRPDYTFLECL-ILJRITOVSA-N	243.306	3.401	30	40	BGEB	
C=CCNCc1cc(Br)c(C)s1	85393244	ZSEHNDVSQKNOEP-UHFFFAOYSA-N	246.173	3.095	30	40	BGEB	
C=CCC[C@@H](C)N[C@H](C)c1nc(C)cs1	97374494	CBHRHLYAUBPYFV-MWLCHTKSSA-N	224.373	3.457	30	40	BGEB	
C=C1C[C@@H](c2ccccc2OC(C)=O)O[C@H](C)C1	517740	RYNMOVZDIJBVBZ-ABAIWWIYSA-N	246.306	3.408	30	40	BGEB	biogenic
N#CCCSC(=S)[C@H]1CCCCC1=N	1573801	FLVBREAPXXYSGK-QMMMGPOBSA-N	226.370	3.171	30	40	BGEB	
CC(C)=NNc1nnc(Cl)c2ccccc12	18039859	VITACOUMSONYKS-UHFFFAOYSA-N	234.690	3.091	30	40	BGEB	
O=C1/C(=C\c2ccc(O)cc2)Cc2ccccc21	96305131	DRPPCEHRGYFXHN-LCYFTJDESA-N	236.270	3.215	30	40	BGEB	
CN(C)/C=C\C(=O)c1ccc(Cl)cc1Cl	100255602	PCRNWHRXTOCARP-WAYWQWQTSA-N	244.121	3.251	30	40	BGEB	
Fc1cc(C#CCl)ccc1Br	1083806341	KUCJRGNJKBFVNH-UHFFFAOYSA-N	233.467	3.136	30	40	BGEB	
N#Cc1cc(-c2ccccc2)nn1-c1ccccc1	186748	DZSZJGUENGYDGV-UHFFFAOYSA-N	245.285	3.411	30	40	BGEB	
N#Cc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1	3847753	IQGUAINGPUINCC-OAHLLOKOSA-N	249.269	3.012	30	40	BGEB	biogenic
CC1(C)OC(C)(C)/C(=C\c2ccccc2)C1=O	4580301	CHSRKCFZFGTIHO-BENRWUELSA-N	230.307	3.227	30	40	BGEB	
CC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	49821072	JDRJWFLOZMCQMW-MRVPVSSYSA-N	228.078	3.190	30	40	BGEB	
Cc1ccc([C@@]2(c3ccccc3)CO2)cc1	75870001	NGOINYOOXGVTDK-HNNXBMFYSA-N	210.276	3.269	30	40	BGEB	
N#Cc1c(-c2ccccc2)[nH]c2c1CCCC2	85397292	KRIAFCYRTQBUGW-UHFFFAOYSA-N	222.291	3.432	30	40	BGEB	
C=CCC[C@H](C)Nc1cccc(-n2cnnc2)c1	97113508	NXHKOXORRFZOTH-LBPRGKRZSA-N	242.326	3.034	30	40	BGEB	
N#CCCCSCc1cc(-c2ccco2)on1	190932173	RBBRCBMTQKIBFL-UHFFFAOYSA-N	248.307	3.472	30	40	BGEB	
CCCCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1	1734115	HLROKBXNWOSXBL-DZGCQCFKSA-N	248.322	3.034	30	40	BGEB	
C#CCSc1nc2cc(Cl)ccc2o1	2422457	BCVVVHDOIKBXLQ-UHFFFAOYSA-N	223.684	3.207	30	40	BGEB	
Cc1ccc(/N=C/c2n[nH]nc2C(C)(C)C)cc1	5322548	RZCNHLWXWVSZNU-OQLLNIDSSA-N	242.326	3.161	30	40	BGEB	
CN(C)c1ccc(-c2ccc(C#N)cc2)cc1	6247539	OXQKDRVFWFMIGY-UHFFFAOYSA-N	222.291	3.291	30	40	BGEB	
CC(C)(O)C#Cc1ccc(-c2ccccc2)cc1	18194158	AGQJZAHQDBUXDB-UHFFFAOYSA-N	236.314	3.476	30	40	BGEB	
CCCC/N=C(\C)c1cc2ccccc2oc1=O	68601488	FAFKDGJLAYGIRU-LFIBNONCSA-N	243.306	3.402	30	40	BGEB	
C=CCOc1ccc(C(=O)N[C@H](C)C(C)C)cc1	74289117	MECGBUNUUXEBRH-GFCCVEGCSA-N	247.338	3.026	30	40	BGEB	
Cc1cccc([C@H](OC[C@@H]2CO2)C(F)(F)F)c1	95096077	WDODZKVZDBCOSZ-QWRGUYRKSA-N	246.228	3.014	30	40	BGEB	
N#Cc1cnccc1/C=C/c1ccccc1	3847508	JVDZJIFHCWZYFJ-VOTSOKGWSA-N	206.248	3.124	30	40	BGEB	
CC(=O)c1cccc(C#Cc2ccccc2)c1	11690333	ZDGCSSCZFGGIOH-UHFFFAOYSA-N	220.271	3.289	30	40	BGEB	
Cc1c(Cl)cc(C#N)cc1Br	26508401	FHTUSNKXRILGCF-UHFFFAOYSA-N	230.492	3.283	30	40	BGEB	
COc1cccc([C@@H]2CCCN2CCCC#N)c1	54979014	IPZSWVDDJYNYOJ-HNNXBMFYSA-N	244.338	3.136	30	40	BGEB	
C=CCn1c(C(=O)O)cc2scc(Cl)c21	72226026	DHIBIWCWCWTREO-UHFFFAOYSA-N	241.699	3.240	30	40	BGEB	
CC(C)c1ccc(NC(=O)C2(C#N)CC2)cc1	156821187	UQSHSCDGHUTDJC-UHFFFAOYSA-N	228.295	3.052	30	40	BGEB	
Cc1c(Br)cc(Cl)cc1C#N	261225731	XCGFALYBVXIJPF-UHFFFAOYSA-N	230.492	3.283	30	40	BGEB	
CCC/C=C1\CCC[C@](C)(C(C)=O)C1=O	1615573	RDKKHGFILBVXQS-SVTZGKHISA-N	208.301	3.061	30	40	BGEB	
Cc1cc(C)c(-n2cccc2/C=N/O)c(C)c1	5361592	KTGDFCJJAMJJCQ-OQLLNIDSSA-N	228.295	3.211	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N\N=C/c1ccco1	8637407	QJWBAXXBVYAQEL-UOUVAZQYSA-N	248.669	3.092	30	40	BGEB	
CCCCn1cc(C(C)(C)C)cc1C#N	78404895	ODTIAVLTEVLOCP-UHFFFAOYSA-N	204.317	3.457	30	40	BGEB	
Cc1ccc(/N=C/c2cccn2C)cc1C	409091712	TYKSEGGYBGBYAU-XNTDXEJSSA-N	212.296	3.393	30	40	BGEB	
O=C1/C(=C/c2ccccn2)CCc2ccccc21	4695498	ZXFHIHFMBOWHPB-ACCUITESSA-N	235.286	3.294	30	40	BGEB	
O=C(/C=C(/c1ccccc1)N1CC1)c1ccccc1	5045970	XKMHMUQWANVWMS-SSZFMOIBSA-N	249.313	3.226	30	40	BGEB	
CC(C)[C@@](C)(C#N)Nc1ccccc1F	37938847	MBLQZMLENDNWDJ-GFCCVEGCSA-N	206.264	3.176	30	40	BGEB	in-vitro
N#Cc1ccc(-c2ccc(Cl)c(N)c2)o1	45921004	ZOSHFGPZXAORMV-UHFFFAOYSA-N	218.643	3.054	30	40	BGEB	
Cc1ncsc1C(=O)/C=C/c1cccs1	48367039	PTGAZSUYDOOGTL-SNAWJCMRSA-N	235.333	3.409	30	40	BGEB	
COc1ccc(C#CCC(C)C)cc1F	95632236	YCLJRNXZKGVIPH-UHFFFAOYSA-N	206.260	3.232	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(C)ccc1C	95633587	LDQSUHCPKYRUEJ-HNNXBMFYSA-N	216.324	3.206	30	40	BGEB	
CC(F)(F)COC(F)(F)[C@H](F)C(F)(F)F	146153358	MLDJDNUJQREBNE-GSVOUGTGSA-N	246.097	3.151	30	40	BGEB	
CC(=O)c1ccc(C#Cc2ccccc2)s1	161411	MMCZOOKZNQOGDV-UHFFFAOYSA-N	226.300	3.351	30	40	BGEB	in-vitro
N#C[C@@H](/C=C\c1ccccc1)Nc1ccccc1N	16978929	VGMUDHZXGKWMGP-IWMPZKFUSA-N	249.317	3.286	30	40	BGEB	
C[C@H](NCC#Cc1ccccc1)c1ccccc1	22074358	WXFXMUJMDOXIIP-HNNXBMFYSA-N	235.330	3.389	30	40	BGEB	
Cc1cc(CCS)cc(C)c1Cl	95729301	UVHDMMLWUFJZTG-UHFFFAOYSA-N	200.734	3.429	30	40	BGEB	
CC1=C2CC(C)(C)CC(=O)[C@@]2(C)CCC1=O	1642203	INSMWTOXPYWLCT-AWEZNQCLSA-N	220.312	3.061	30	40	BGEB	
CCCCCCCC(=O)OCc1ccccn1	2572908	XWJOMVHTFSVBJR-UHFFFAOYSA-N	235.327	3.485	30	40	BGEB	
C#CC(O)(c1ccc(C)cc1)c1ccc(C)cc1	4530452	QVOQIPRHIKMPFE-UHFFFAOYSA-N	236.314	3.173	30	40	BGEB	
CCC(/C=N/Nc1ccc(C(=O)O)cc1)CC	7890704	KIBRSQPSOYANFK-NTEUORMPSA-N	234.299	3.219	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccccn2)cc1	32014473	GMHPPZJCMCRSEH-MDZDMXLPSA-N	223.275	3.286	30	40	BGEB	
Cc1c(C#N)cc(Br)c2cc[nH]c12	43220685	AZOQLCRCGKXYCS-UHFFFAOYSA-N	235.084	3.111	30	40	BGEB	
CCCCCc1c(N)cc(C#N)n1CCC	225851447	XPIIDEDMEXWLLD-UHFFFAOYSA-N	219.332	3.085	30	40	BGEB	
C=CCOc1c(Br)ccc(F)c1F	307620700	BCMNIIVALSSZDD-UHFFFAOYSA-N	249.054	3.292	30	40	BGEB	
C=C(C)CCc1ccc(C(=O)OCC)cc1	2245372	CJDYUKZSJVNUCI-UHFFFAOYSA-N	218.296	3.372	30	40	BGEB	
C/C(=N\N1[C@@H](C)CCC[C@@H]1C)c1ccccc1O	13119095	ZGMIGNCBBQMJEL-HPJJITKJSA-N	246.354	3.379	30	40	BGEB	
CC(C)N(CC#N)Cc1cccc(Cl)c1	51906934	ZWMYIQATXKWEBJ-UHFFFAOYSA-N	222.719	3.074	30	40	BGEB	
Cc1cc(C#N)c(Nc2ccccc2N)s1	77271356	RSEACRIWQRAVPE-UHFFFAOYSA-N	229.308	3.254	30	40	BGEB	in-vitro
Cc1cc(C(=O)CC#N)c(C)n1-c1ccccc1	85396859	HOFZYQYPPSKNJT-UHFFFAOYSA-N	238.290	3.191	30	40	BGEB	
COc1ccc(C#CCC(C)C)cc1OC	95631959	WNVQFANAGOVEPH-UHFFFAOYSA-N	218.296	3.101	30	40	BGEB	
Cc1ccc(C#CCO[C@H]2CCCCO2)cc1F	95633719	QYHAVKYCRAXHKP-HNNXBMFYSA-N	248.297	3.029	30	40	BGEB	
Cc1ccc(C(=O)/C=C(\O)c2ccncc2)cc1	103713004	SKCFTXVCTQKXNV-GDNBJRDFSA-N	239.274	3.172	30	40	BGEB	
CC(=O)c1ccccc1/N=C/c1ccccc1O	104098087	KUYNGCHXTNTNIZ-MHWRWJLKSA-N	239.274	3.345	30	40	BGEB	
CCOc1cc(Cl)cc(C#N)c1OCC	225289965	BLHKPSLDCGBIAI-UHFFFAOYSA-N	225.675	3.009	30	40	BGEB	
Cc1cccc(/C=N/c2ccc(O)cc2)c1	65623	FAHWFJWHAINBAL-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
COc1ccc2cc(/C(C)=N/O)ccc2c1	128906	FKUMAWUBPURONA-NTEUORMPSA-N	215.252	3.047	30	40	BGEB	
COc1ccc(C2(C#N)CCCC2)cc1OC	1104734	UNNOXLSDQWRFPO-UHFFFAOYSA-N	231.295	3.039	30	40	BGEB	in-vitro
CN(C)C[C@H]1CCC/C(=C/c2ccccc2)C1=O	1643481	NMUPYXWTUNJHMK-QKXCFHHRSA-N	243.350	3.001	30	40	BGEB	
COc1ccc(Cc2ccccc2C#N)cc1	1670950	WBQZBZXZVJAVRM-UHFFFAOYSA-N	223.275	3.158	30	40	BGEB	
Cc1ccc(N/C=C2\CCC[C@H](C)C2=O)c(O)c1	4675611	ORUYRIQCPLKMBL-UTEVDWOZSA-N	245.322	3.386	30	40	BGEB	
N#Cc1c2c(cn3c1nc1ccccc13)CCCC2	13217406	RTKQTFRMJGCVFR-UHFFFAOYSA-N	247.301	3.238	30	40	BGEB	
Cc1ccc(-n2c(N)c3ccccc3c2C#N)cc1	28294318	WPPKFYXENIXNGB-UHFFFAOYSA-N	247.301	3.393	30	40	BGEB	
C#Cc1c(Br)ccc(Cl)c1F	258840001	YSYFZLWXHROLAH-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
Nc1ccc(/C=C\C(=N\O)c2ccccc2)cc1	4701261	YEWFNOQWQBJAKY-GEJPQOJYSA-N	238.290	3.161	30	40	BGEB	
Oc1ccccc1/C=N\c1cc(F)ccc1F	5287436	AIHRQICBDDYZFM-PXNMLYILSA-N	233.217	3.421	30	40	BGEB	
CC1=NN([C@@H](C#N)c2cccs2)C(C)(C)C1	9355832	SIJZWNOCHBSMCU-JTQLQIEISA-N	233.340	3.173	30	40	BGEB	
N#Cc1sc2cc([N+](=O)[O-])ccc2c1Cl	40175350	GGXDKRFIDCORQX-UHFFFAOYSA-N	238.655	3.335	30	40	BGEB	
CCCCc1ccc(C#N)n1CC(C)C	226026571	KPVLCZASBWRIBK-UHFFFAOYSA-N	204.317	3.358	30	40	BGEB	
Cc1ccc(/C=N/c2ccc(C(=O)O)cc2)o1	408911569	NXYUGHPEWGMRRL-RIYZIHGNSA-N	229.235	3.037	30	40	BGEB	
Cc1ccc(N/C=C2/CCCC2=O)cc1C	409178433	IBDLYARAKPZBFQ-XFXZXTDPSA-N	215.296	3.352	30	40	BGEB	
FC1=C(F)C(F)(F)C(F)(F)C1(F)F	2034765	YBMDPYAEZDJWNY-UHFFFAOYSA-N	212.039	3.057	30	40	BGEB	in-vitro
CC/C(C)=N/Nc1nnc(Cl)c2ccccc12	13496720	PMXBAFJUCVAIOS-RIYZIHGNSA-N	248.717	3.481	30	40	BGEB	
C=CC[C@@H](O)c1cccc(OC(C)C)c1	84194188	GXMYZOUTDKNEHS-CYBMUJFWSA-N	206.285	3.083	30	40	BGEB	
N#CCc1ccc(OCc2ccccc2)c(O)c1	205046900	HCCKOAIGMVOSMG-UHFFFAOYSA-N	239.274	3.037	30	40	BGEB	
CCC/C=C/C/C=C/C=C/C=NNN=O	299888533	NKTGCVUIESDXPU-ODWJJASDSA-N	207.277	3.102	30	40	BGEB	
C=CC1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C	238610	ZVPWCBCLANWHRI-FEPKRQSRSA-N	222.328	3.154	30	40	BGEB	biogenic
O=C1CCCC/C1=C\c1ccc([N+](=O)[O-])cc1	1717809	WKEXENOSHSPMMW-PKNBQFBNSA-N	231.251	3.121	30	40	BGEB	
CC(C)(C)OC(=O)NC1(C#N)CCCCCC1	6745084	RGOITEVRWMIEDH-UHFFFAOYSA-N	238.331	3.128	30	40	BGEB	
CC1(C)[C@H]2C[C@H]3OC4=C(C=C3[C@@H]1C2)C(=O)CCC4	26897516	OPHPFCDWFGCROY-MURWCNHISA-N	244.334	3.385	30	40	BGEB	
[O-]/[N+](=C\c1ccc(O)cc1)c1ccc(Cl)cc1	54240320	KVTMBSPZBWLYQL-DHDCSXOGSA-N	247.681	3.307	30	40	BGEB	
C[C@@H](OC[C@@H]1CO1)c1ccc(C(F)(F)F)cc1	95096360	LKMQSHIZCNSISK-LDYMZIIASA-N	246.228	3.182	30	40	BGEB	
CC1=NOC(=O)/C1=C/c1ccc(C(C)C)cc1	207429632	OFVQCPYCTUXQLV-MDWZMJQESA-N	229.279	3.126	30	40	BGEB	
Clc1cccc(/N=C/c2ccncc2)c1	273983	GXAZQRDIOPIGHU-OQLLNIDSSA-N	216.671	3.486	30	40	BGEB	
CC/C=C/CCOC(=O)[C@H]1O[C@H]1c1ccccc1	5459534	HNCSJAKFOIKVEN-NVFZZLLCSA-N	246.306	3.026	30	40	BGEB	
CC[C@@H](C)CNc1ccc(CC#N)cc1	37071215	XGIUKWFFMJPUAL-LLVKDONJSA-N	202.301	3.211	30	40	BGEB	
C=CCN1C(=O)CC(C)(C)Sc2ccccc21	85348084	XAEZEDXRCMRGCA-UHFFFAOYSA-N	247.363	3.480	30	40	BGEB	
C=CCC[C@@H](CC)N[C@H]1CSC1(C)C	308727888	HOHQVFBJKADSGH-MNOVXSKESA-N	213.390	3.215	30	40	BGEB	
CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O	1714070	MIBWXUPDCBKVJK-UHFFFAOYSA-N	244.315	3.069	30	40	BGEB	
N#CC1(Br)C2=CC=CC=C1C=CC=C2	3847120	QHDNKNMPGGVJFO-UHFFFAOYSA-N	246.107	3.192	30	40	BGEB	biogenic
O=C1C=C(Cl)C[C@@H](c2ccccc2)C1	6864453	KPDOEBVFJJPTGL-SNVBAGLBSA-N	206.672	3.256	30	40	BGEB	
c1ccc(C[C@@H]2O[C@@H]2c2ccccc2)cc1	13532525	ZMEQMWLSJBXCMR-LSDHHAIUSA-N	210.276	3.369	30	40	BGEB	
CC(C)/C=N/Sc1cccc([N+](=O)[O-])c1	17062376	MYNYBDIRCPCIML-YRNVUSSQSA-N	224.285	3.329	30	40	BGEB	
CCO[C@H](C)OCC#Cc1cccc(C)c1C	95632021	WTDQVRUMQGKINT-AWEZNQCLSA-N	232.323	3.054	30	40	BGEB	
C=C(C)CN(CC)[C@@H](C)c1ccccn1	95978552	DZXREXQWNZOGHR-LBPRGKRZSA-N	204.317	3.041	30	40	BGEB	
N#C[C@@H]1CCC[C@@]12CCN(Cc1ccccc1)C2	109163736	AZJDDEMTCSSXFD-HOTGVXAUSA-N	240.350	3.202	30	40	BGEB	
CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)C1	307198097	XGPKWOAJZKOZPC-UHFFFAOYSA-N	222.137	3.364	30	40	BGEB	
CC(C)CNc1oc(-c2ccccc2)nc1C#N	65835	KLSQWBRIBRMSFF-UHFFFAOYSA-N	241.294	3.281	30	40	BGEB	
Clc1ccc(/N=C2\NCCS2)cc1Cl	13835959	SMRWBMCOWKRBSO-UHFFFAOYSA-N	247.150	3.317	30	40	BGEB	
FC(F)(F)c1ccc(OCCS)cc1	87077862	PPDMWUVZIKIOCJ-UHFFFAOYSA-N	222.231	3.014	30	40	BGEB	
Oc1ccc(CC/N=C\c2ccccc2)cc1	102432958	MXBLMHZZTHPSFU-VBKFSLOCSA-N	225.291	3.054	30	40	BGEB	
C[Si](C)(C)C1=C[C@H]2CCCC[C@H]2C1=O	195753031	CWBXDKVNKLNNKW-NXEZZACHSA-N	208.377	3.179	30	40	BGEB	
CC#CCCC(=O)N[C@@H](C)CCCC(C)C	2761712	XTQHIMMKHSRKJN-ZDUSSCGKSA-N	223.360	3.121	30	40	BGEB	
Cc1ccc(C)c(/C=N/Nc2ccccn2)c1	5694472	ZOYINPMPDLOQJP-MHWRWJLKSA-N	225.295	3.144	30	40	BGEB	
N#Cc1ccc(Cl)nc1-c1ccccc1	96510639	RIOHMPWETPTETN-UHFFFAOYSA-N	214.655	3.274	30	40	BGEB	
C(=N\c1cnc2ccccc2c1)\c1ccccn1	104077004	VSXVCNZQHCSOQQ-YVLHZVERSA-N	233.274	3.380	30	40	BGEB	
C1=C[C@H]2C[C@H]1C[C@H]2/C=N/N=C\[C@H]1C[C@@H]2C=C[C@@H]1C2	104166289	GDSUFDQAFYAQIL-WDBNQFRDSA-N	240.350	3.467	30	40	BGEB	
C/C=C/C(=O)c1cccc(C(F)(F)F)c1	144606095	QBSXOONUBIJYCO-DUXPYHPUSA-N	214.186	3.464	30	40	BGEB	
CCc1nc(Cl)c(C#N)c2c1CCCC2	3628079	GWUDPVDFRSFGIL-UHFFFAOYSA-N	220.703	3.048	30	40	BGEB	
C=CCNCCCCOc1cc(C)ccc1C	4568377	DOUNKJABXISIBT-UHFFFAOYSA-N	233.355	3.238	30	40	BGEB	
C=CCC[C@H]1O[C@H](CCC=C)C[C@H](OCC)O1	4783616	YAHGIINGLRMFES-HZSPNIEDSA-N	240.343	3.413	30	40	BGEB	
O/N=C(/c1ccccc1)c1nccc2ccccc12	13125606	DFSDPCZRFZIRHR-SDXDJHTJSA-N	248.285	3.461	30	40	BGEB	
C=CCOC(=O)CCCC1CCCCC1	1850809	SIIAEMSHVLJRHI-UHFFFAOYSA-N	210.317	3.466	30	40	BGEB	endogenous,in-man
Cc1cc(O)ccc1N/C=C1\CCC[C@@H](C)C1=O	12341717	LJXUPANSBBIXSR-QSARLWQPSA-N	245.322	3.386	30	40	BGEB	
N#Cc1cccc(CNc2cccc3[nH]ncc23)c1	37783854	HGIVWVPNPSOGMH-UHFFFAOYSA-N	248.289	3.047	30	40	BGEB	
C/C=C/C(=O)c1sccc1Br	232563291	LWXGJNKFSXQHJQ-NSCUHMNNSA-N	231.114	3.269	30	40	BGEB	
COc1ccc(/C=C2\CCCCC2=O)cc1	354779	JURVLOCWPWGFIG-ZRDIBKRKSA-N	216.280	3.222	30	40	BGEB	
O=C1/C(=C/c2ccco2)Cc2ccccc21	4826037	SANDXHPIKMRKPC-PKNBQFBNSA-N	210.232	3.102	30	40	BGEB	
COc1cccc(C(=O)/C=C/c2ccco2)c1	5720959	HPIYSJKWTRZTST-BQYQJAHWSA-N	228.247	3.184	30	40	BGEB	
N#C[C@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1	6575536	DZRUHJSVLPGCMS-CQSZACIVSA-N	238.246	3.250	30	40	BGEB	
CCN(CC)CCC(=O)/C=C\c1ccccc1	17124528	VKZPUPGPAWQIHH-KHPPLWFESA-N	231.339	3.001	30	40	BGEB	
Cc1ccccc1/N=C1/C[C@@H](C)N(C)C[C@H]1C	20436658	QWTISDOHQBTPQV-FJOSAAFMSA-N	230.355	3.428	30	40	BGEB	
C[C@H](C#N)Sc1cccc(Br)c1	55307790	CPCGMWGGSKEXSJ-SSDOTTSWSA-N	242.141	3.453	30	40	BGEB	
C=CCCOc1cccc(Br)c1	82719812	IOFXHPULKXRKOP-UHFFFAOYSA-N	227.101	3.404	30	40	BGEB	
CC(C)c1cc(Br)cc(C#N)c1	258435651	MRFMXFYVSUOXPH-UHFFFAOYSA-N	224.101	3.444	30	40	BGEB	
N#CN=C(Cc1ccccc1)c1ccccc1	299888711	USJQZRCPCYAQGD-UHFFFAOYSA-N	220.275	3.199	30	40	BGEB	
CS/C(=N\c1ccccc1)NN=C(C)C	6562782	IIRHVYKWCZNLQH-UHFFFAOYSA-N	221.329	3.023	30	40	BGEB	
Cc1cc(CC#N)c(C)n1-c1ccccc1	6588711	SWDMDUBGKMTRLK-UHFFFAOYSA-N	210.280	3.160	30	40	BGEB	
C(=N/Nc1ccccn1)\c1ccc2c(c1)CCC2	19899044	NDCXQSUCGVXSOD-GZTJUZNOSA-N	237.306	3.016	30	40	BGEB	
O/N=C1/c2ccccc2-c2nc3ccccc3cc21	104051474	MTBKBFSQULUVDL-VLGSPTGOSA-N	246.269	3.442	30	40	BGEB	
CC(C)(C)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1	347861	SWVNSDLIZQFPPN-MNOVXSKESA-N	238.714	3.395	30	40	BGEB	
CC1=CC[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O	5232333	BYZYQYOUMAVMHK-YGJAXBLXSA-N	248.366	3.099	30	40	BGEB	
C=CC[C@@H](OC=O)c1ccccc1Cl	5601121	CBFOACORNJOPGA-LLVKDONJSA-N	210.660	3.130	30	40	BGEB	
N#Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1	5855805	RQOUCEMLHPVXMH-OQLLNIDSSA-N	245.281	3.381	30	40	BGEB	
N#Cc1ccc(Oc2cccc(O)c2)cc1	37674658	BREVHDCJXJZBCB-UHFFFAOYSA-N	211.220	3.056	30	40	BGEB	
C/C(=C\C(=O)C(F)(F)F)NC1CCCCCC1	4864999	PHVWPIDMMNQKDF-CMDGGOBGSA-N	249.276	3.334	30	40	BGEB	
N#Cc1ccccc1CNc1ccc(F)cc1	20051939	OKIKESQQOJQIEL-UHFFFAOYSA-N	226.254	3.309	30	40	BGEB	
C/C=C\[C@@](F)(OC(F)(F)F)C(F)(F)F	36533662	IBROQGCPQVGHHN-BLDZNJJUSA-N	226.091	3.327	30	40	BGEB	
Oc1ccccc1/C=N/Cc1ccccc1F	57411763	XIPVBRGMYXHKIC-MHWRWJLKSA-N	229.254	3.150	30	40	BGEB	
CCO/C=C/C(=O)c1ccc(C)c(C)c1	82556769	XFURSVLKIILRHQ-BQYQJAHWSA-N	204.269	3.036	30	40	BGEB	
CCc1ccc(/C=C2/Cn3cccc3C2=O)cc1	96941983	AOVNOIQCKIMRDU-UVTDQMKNSA-N	237.302	3.330	30	40	BGEB	
O/N=C\c1cccc(OCc2ccccc2)c1	142993	YUQATBOXIFGNQR-GDNBJRDFSA-N	227.263	3.074	30	40	BGEB	
CC(C)CCc1ccc(C#N)c(=S)[nH]1	322446	VSAUEYCBRZAHPG-UHFFFAOYSA-N	206.314	3.204	30	40	BGEB	
N#Cc1ccsc1NC(=O)c1ccccc1F	2655271	NYUCCPYSPGJSHB-UHFFFAOYSA-N	246.266	3.011	30	40	BGEB	
Clc1ccccc1/C=N/NC1=NCCCCC1	3197476	VWDZYWLHXSGHIY-MHWRWJLKSA-N	249.745	3.236	30	40	BGEB	
CCC(CC)=NNc1cccc([N+](=O)[O-])c1	4979240	IHRLDZIGXSAZGO-UHFFFAOYSA-N	221.260	3.183	30	40	BGEB	aggregator
C=CCCCCC(=O)NCc1ccccc1	6022219	RGCUVTZPNKJYCN-UHFFFAOYSA-N	217.312	3.049	30	40	BGEB	
N#Cc1cccc(COc2ccc(F)cc2F)c1	19804811	GFDPBCXRACTTTG-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
C=C(C)CSCC(=O)c1cc(C)[nH]c1C	75092345	UGSHUAKNUCMDAU-UHFFFAOYSA-N	223.341	3.124	30	40	BGEB	
C=C(Br)Cc1ccc(C#N)c(F)c1	85650667	XVEUCHIAFBHFMK-UHFFFAOYSA-N	240.075	3.148	30	40	BGEB	
CCOc1ccc(C#CC2(O)CCCCC2)cc1	95632057	DUWYBEUDJNDQOM-UHFFFAOYSA-N	244.334	3.132	30	40	BGEB	
O/N=C1/CCCc2c1ccc1ccccc21	104261398	ZKLJNIPOWCPKDZ-PFONDFGASA-N	211.264	3.354	30	40	BGEB	
CCC(CC)C(=O)c1ccc(F)c(C#N)c1	309355642	HUNMPZDAOCBDEE-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccsc1	620317748	ZJJAPSJCIVFXLZ-TXEJJXNPSA-N	233.336	3.071	30	40	BGEB	
C#Cc1cccc(NC(=O)c2ccccc2F)c1	22530817	RZYYUWDRHIMEKW-UHFFFAOYSA-N	239.249	3.059	30	40	BGEB	
Cc1cc(F)ccc1C#Cc1cccc(N)c1	37547778	CGBCJYZTESFXMU-UHFFFAOYSA-N	225.266	3.116	30	40	BGEB	
N#C[C@@H]1CC(c2ccc(Cl)cc2Cl)=NO1	217836891	DTIDVBLWQVDBDA-ZETCQYMHSA-N	241.077	3.010	30	40	BGEB	
C#CCOc1cccc(/C=N\c2ccccc2)c1	409214474	VKIHTKNWTASYSY-LGMDPLHJSA-N	235.286	3.449	30	40	BGEB	
C=CCNC(=S)Nc1c(C)cc(C)cc1C	5552494	HZMZEIRGDJLPCG-UHFFFAOYSA-N	234.368	3.084	30	40	BGEB	
N#Cc1ccc(-c2ccc(Cl)nc2)cc1	45028357	YWAKLZXISIRFJC-UHFFFAOYSA-N	214.655	3.274	30	40	BGEB	
O=C1/C(=C\c2ccccc2)CCC/C1=C\O	104092788	HYRYUUVXVWIWMO-TVRQEHKRSA-N	214.264	3.265	30	40	BGEB	
C=C(C)C(=O)c1ccccc1C(F)(F)F	169185177	BYOFOXKXLQOYJJ-UHFFFAOYSA-N	214.186	3.464	30	40	BGEB	
C[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1	169984047	VNYHYPMNRXFAAP-LLVKDONJSA-N	232.132	3.422	30	40	BGEB	
CCCCCCC[C@@H](NN)c1ccc(O)cc1	199537301	ZURPYKXFCVWQRV-CQSZACIVSA-N	236.359	3.257	30	40	BGEB	
c1ccc2[nH]c(NN=C3CCCCC3)nc2c1	1447054	LTCKBVYJPKENNU-UHFFFAOYSA-N	228.299	3.295	30	40	BGEB	
C#CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2530937	IAVPFYFZUPGGFJ-UHFFFAOYSA-N	244.056	3.293	30	40	BGEB	
C=CC(=O)NCCCCCCCCCC	2571929	AWDYCSUWSUENQK-UHFFFAOYSA-N	211.349	3.429	30	40	BGEB	
CCCCCCCNC(=O)c1cccc(OC)c1	2807160	MIQFUGICJVSWSP-UHFFFAOYSA-N	249.354	3.395	30	40	BGEB	
C=CC[C@H](C)/C(=N/[N+](C)(C)C)c1ccccc1	6487068	WEVQZRDKXQSQOL-PVEMMZBWSA-N	231.363	3.309	30	40	BGEB	
Fc1ccc(/N=C2/CCCCCN2)c(F)c1F	57286236	FWAYWQQZXUIAKR-UHFFFAOYSA-N	242.244	3.298	30	40	BGEB	
C=CCC[C@@H](CC)NCc1scnc1C	95967744	LWQACFYABJPAMV-LLVKDONJSA-N	224.373	3.286	30	40	BGEB	
O=C[C@@H]1C[C@H]1c1c(Cl)cccc1Cl	96530089	NTZBVZGDXHSROZ-NKWVEPMBSA-N	215.079	3.296	30	40	BGEB	
CC1(C)[C@@H]2C[C@H](c3ccccc3)[C@@H]1/C(=C/O)C2=O	104086673	WULVJHNCNXUPQP-TXJKHVSCSA-N	242.318	3.457	30	40	BGEB	
CCCCCCCCCCNCCC(=O)O	1724799	CQNPUURJIXLXGJ-UHFFFAOYSA-N	229.364	3.191	30	40	BGEB	
N#Cc1ccccc1CNc1ccccc1	1872897	BEITXRXJZOUTCM-UHFFFAOYSA-N	208.264	3.170	30	40	BGEB	
N#CCCCCCC(=O)c1ccc(Cl)nc1	2392729	LKDMTHDZHRATTP-UHFFFAOYSA-N	236.702	3.392	30	40	BGEB	
CCCCCCCCNC(=O)c1ccncc1	3159751	VFIYYYJRSKJECJ-UHFFFAOYSA-N	234.343	3.172	30	40	BGEB	
C/C(NC1CCCCC1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	3984766	SQBCITVJQZPSFB-RUDQYUADSA-N	247.382	3.428	30	40	BGEB	biogenic
CC(=O)[C@@H](C#N)c1c(Cl)cccc1Cl	36379621	HZFPWBVJYDZQSF-SSDOTTSWSA-N	228.078	3.190	30	40	BGEB	in-vitro
C[C@H](OC[C@H]1CO1)c1ccc(C(C)(C)C)cc1	95096373	AHIRVZBMMSIPGC-FZMZJTMJSA-N	234.339	3.461	30	40	BGEB	
C[C@@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(C)(C)C#N	107535043	FCGNUDWFGXKNIJ-VOAKCMCISA-N	249.354	3.294	30	40	BGEB	
CC1=CCC[C@@H](C)[C@H]1CN(CCC#N)CCC#N	191110050	BSAPOTUEHQZDQS-CABCVRRESA-N	245.370	3.108	30	40	BGEB	
Cc1cc(C)c(C#N)c(Nc2ccccc2)n1	198372	JODKEDWWXCDCKD-UHFFFAOYSA-N	223.279	3.314	30	40	BGEB	
N#Cc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13	101046540	UAMXDFMEEJJIGE-BECKRBFASA-N	207.276	3.025	30	40	BGEB	
C/C(=N\O)c1ccc2nc(C)cc(Cl)c2c1	104086095	RZJMNLCALPUALH-OVCLIPMQSA-N	234.686	3.395	30	40	BGEB	
C#Cc1ccc(Br)c(Cl)c1F	236135442	LJSAEEWFYWPYKT-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C	62959	ZCGXAALEHKCIJE-SNAWJCMRSA-N	243.335	3.400	30	40	BGEB	
C=CCCCOc1ccc(/C=C/C(=O)O)cc1	3223703	PNDPWVRHDQYDJM-JXMROGBWSA-N	232.279	3.129	30	40	BGEB	
CC1(C)OB([C@H]2CCC(F)(F)C2)OC1(C)C	1083813784	GVBXMTQPUNITSW-QMMMGPOBSA-N	232.079	3.268	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)C3=C[C@H]12	484945	VABBBANAQPBXBX-UXIGCNINSA-N	230.307	3.161	30	40	BGEB	biogenic
CC/C=C(\C)[C@@](C#N)(CCC)C(=O)OCC	1600427	GCLMJQUZASQGRE-YKWSONSWSA-N	223.316	3.216	30	40	BGEB	
O=C[C@H]1CC[C@@H](c2ccc3ccccc3c2)O1	1612718	QKXMIVPXNIXTPG-CABCVRRESA-N	226.275	3.259	30	40	BGEB	
N#Cc1c(Cl)nc2ccccc2c1Cl	2557709	NYSSRDZZLIOHHI-UHFFFAOYSA-N	223.062	3.413	30	40	BGEB	
C=CC[C@H](C#Cc1ccccc1)[N+](C)(C)CC=C	4266960	DYTTXXJDSOOLPC-QGZVFWFLSA-N	240.370	3.245	30	40	BGEB	
Cc1ccccc1/[N+]([O-])=C/c1cccs1	116170	INBVACQTUAVZCK-LCYFTJDESA-N	217.293	3.317	30	40	BGEB	
CCCCSc1ccc(C#N)cc1[N+](=O)[O-]	16639455	QIJMFDQZIMSCNC-UHFFFAOYSA-N	236.296	3.359	30	40	BGEB	
CC[C@@H](C)Nc1ccc(C#N)c(Cl)c1	36963964	VHOUAWFVLFVBBP-MRVPVSSYSA-N	208.692	3.422	30	40	BGEB	
N#Cc1cccc2c(Br)cccc12	71256845	WSZJIUYVNILRNV-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	in-vitro
C=CCOC(=O)c1cccc(-n2cccc2)c1C	226244597	BTGGROCUSJUPAS-UHFFFAOYSA-N	241.290	3.129	30	40	BGEB	
CCSc1nc(C)c(Cl)c(C)c1C#N	54441	JFAGKEYOYPLKHK-UHFFFAOYSA-N	226.732	3.336	30	40	BGEB	
C[C@@H]1CC[C@@H]([C@@H](C)CS)C[C@@H]1S	4558448	SUNXFMPZAFGPFW-RGOKHQFPSA-N	204.404	3.287	30	40	BGEB	
CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=CC1=O	18206332	JZXORCGMYQZBBQ-SNVBAGLBSA-N	248.322	3.279	30	40	BGEB	biogenic
O=C1CCCCC/C1=C\Nc1cccc(O)c1	107663869	BNIYDFGXFXRMMQ-ZHACJKMWSA-N	231.295	3.221	30	40	BGEB	
Cc1ccc(F)cc1C#C[Si](C)(C)C	238495659	USHLLTSDMVMHCI-UHFFFAOYSA-N	206.336	3.363	30	40	BGEB	
Cc1cccc2cc(C#N)c(N3CCCC3)nc12	421799	RUCICRHWSRIJNF-UHFFFAOYSA-N	237.306	3.015	30	40	BGEB	
CCSc1nc(C)cc(C(F)(F)F)c1C#N	5250306	QQOOEMDDZZDXTK-UHFFFAOYSA-N	246.257	3.393	30	40	BGEB	
CCc1ccc(/N=C2\NC(=N)c3ccccc32)cc1	13114113	SLJCMMGFIBWMMQ-UHFFFAOYSA-N	249.317	3.256	30	40	BGEB	
N#Cc1ccc(Nc2ccc3c(c2)CCC3)nc1	14211203	PCZHVJZXYHTARY-UHFFFAOYSA-N	235.290	3.186	30	40	BGEB	
C(=N\N=C/c1ccccc1)\c1ccccc1	15990270	CWLGEPSKQDNHIO-NFLUSIDLSA-N	208.264	3.140	30	40	BGEB	
CCCCC#Cc1ccc([N+](=O)[O-])cc1	71610733	BILXKRUVEDBOQQ-UHFFFAOYSA-N	203.241	3.137	30	40	BGEB	
CC(C)n1c2ccccc2n2c(N=[N+]=[N-])nnc12	85389313	HQRANRZTLRKAKL-UHFFFAOYSA-N	241.258	3.207	30	40	BGEB	
C=C(C)C(=O)c1c(F)c(F)c(F)c(F)c1F	139704174	PBKGMOHRAZDLTH-UHFFFAOYSA-N	236.139	3.141	30	40	BGEB	
Clc1ccccc1/C=N/Nc1ccccn1	12491254	MTSLOVHWFGDYMT-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
Cc1ccc(N(O)C(=O)c2ccccc2)cc1	18194210	ZHBNXSRJGAGOIO-UHFFFAOYSA-N	227.263	3.031	30	40	BGEB	
C=CC[C@H](O)c1ccc(Cl)c(F)c1	84194178	QAYPOVGUBDOQFE-JTQLQIEISA-N	200.640	3.089	30	40	BGEB	
C=CCc1ccc(OC)c(OCC(C)C)c1	95732207	DJTZJPVILBEASH-UHFFFAOYSA-N	220.312	3.459	30	40	BGEB	
C=C(C)c1c(F)cc2c(c1[N+](=O)[O-])CCC2	2088617675	QJDGTUBFIOBEDL-UHFFFAOYSA-N	221.231	3.256	30	40	BGEB	
c1ccc(N(C[C@H]2CO2)c2ccccc2)cc1	507648	ZURJDMADOBDUGA-HNNXBMFYSA-N	225.291	3.224	30	40	BGEB	
O/N=C/C1c2ccccc2-c2ccccc21	22246665	HHXFPUAHUDLFEA-OQLLNIDSSA-N	209.248	3.259	30	40	BGEB	
CC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1	49821073	JDRJWFLOZMCQMW-QMMMGPOBSA-N	228.078	3.190	30	40	BGEB	
CCCOc1c(Cl)cc(F)cc1C#N	225285208	ABCRZPBBBHBAOD-UHFFFAOYSA-N	213.639	3.140	30	40	BGEB	
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@H]13	257525086	QRMPRVXWPCLVNI-VYDRJRHOSA-N	236.355	3.112	30	40	BGEB	endogenous,in-man
CC[N+](C)(CC)CCC(=O)/C=C/c1ccccc1	1572954	IGQZJVKJRJIRJH-VAWYXSNFSA-N	246.374	3.145	30	40	BGEB	
N#CCCCCCC(=O)c1cccnc1Cl	2392723	SWIPKSSCQAHMAY-UHFFFAOYSA-N	236.702	3.392	30	40	BGEB	
CO/N=C/C(C)(C)Sc1ccccc1	3134232	KAPUESXTQGSVCN-FMIVXFBMSA-N	209.314	3.190	30	40	BGEB	
C(=N/Nc1ccccn1)\c1c[nH]c2ccccc12	4817161	SJTRSXAXVHIEJP-LICLKQGHSA-N	236.278	3.009	30	40	BGEB	
Cc1ccc([C@H](C#N)NCc2ccccc2)cc1	19988093	GLNOCPOYOYLZFS-INIZCTEOSA-N	236.318	3.350	30	40	BGEB	
Cc1cc(F)cc(C#C[Si](C)(C)C)c1	238526882	FOEDFSYWUOOJAA-UHFFFAOYSA-N	206.336	3.363	30	40	BGEB	
CCCCCCC#CC(=O)OCCCC	1732390	DFSXNYPXDXKPMK-UHFFFAOYSA-N	210.317	3.304	30	40	BGEB	
N#C[C@H]1[C@H](C#N)C1(c1ccccc1)c1ccccc1	4350248	YNUWFXXVXXMVON-HOTGVXAUSA-N	244.297	3.266	30	40	BGEB	
N#Cc1cccc(Nc2ncnc3ccccc23)c1	11906944	ILIMEQICLLIMCT-UHFFFAOYSA-N	246.273	3.245	30	40	BGEB	
C=CC[C@@H]1Nc2ccccc2N[C@@H]1CC=C	12363483	MLKXLUABNFQTNB-TXEJJXNPSA-N	214.312	3.413	30	40	BGEB	
N#CCSC12CC3CC(CC(C3)C1)C2	40467391	KLDAGDKWNSOZIL-UHFFFAOYSA-N	207.342	3.212	30	40	BGEB	
Cc1ccc([C@@H]2CCCN2[C@@H](C)CC#N)s1	71908328	GVHQEEZUPYJBRS-JQWIXIFHSA-N	234.368	3.496	30	40	BGEB	
O/N=C1\[C@@H]2C=C[C@@H](c3ccccc3)[C@@H]1CC2	104098379	UKVSSSOBTYIKOI-NRIJGHGYSA-N	213.280	3.196	30	40	BGEB	
CCOc1ccc(/N=C(C)\C(C)=N/O)cc1	104354634	VDNGBNIHCFLYJD-FOIMCPNXSA-N	220.272	3.028	30	40	BGEB	
C=CCc1cccnc1NC(=O)OC(C)(C)C	228938173	OXNCMEGRDDYZPL-UHFFFAOYSA-N	234.299	3.157	30	40	BGEB	
CC1(C)OC(c2cc(C#N)ccc2F)OC1(C)C	642814545	PLRWASZGMRXVDQ-UHFFFAOYSA-N	249.285	3.300	30	40	BGEB	
CC#CCCCC(=O)CC(=O)c1ccccc1	26897315	RIKBGNGLCGCHBN-UHFFFAOYSA-N	228.291	3.022	30	40	BGEB	
CC(C)(C#N)CCCOc1cccc(C=O)c1	84325893	CJXRCMGXEXIDJJ-UHFFFAOYSA-N	231.295	3.208	30	40	BGEB	
C[C@@H](NCCCC#N)c1c(F)cccc1Cl	96492358	ZHEIWYDKCSJGBV-SECBINFHSA-N	240.709	3.433	30	40	BGEB	
C=CCOc1c(F)cc(F)cc1Br	96543414	QLVUWBNBHLEZPM-UHFFFAOYSA-N	249.054	3.292	30	40	BGEB	
Cc1cc(-c2scnc2C)ccc1C#N	642882908	PGVXLSFAKSWEKX-UHFFFAOYSA-N	214.293	3.299	30	40	BGEB	
COc1cc(C#N)cc(Cl)c1OC(C)C	4200283	WMMYRTPTGMOELR-UHFFFAOYSA-N	225.675	3.007	30	40	BGEB	in-vitro
C=CCNC(=S)Nc1ccc(C(C)C)cc1	7527428	HWCPGEUIOWXTDO-UHFFFAOYSA-N	234.368	3.282	30	40	BGEB	
O=C(C/C(=N\O)c1ccccc1)c1ccccc1	17420899	ZPOXIJFCDBGJFN-JQIJEIRASA-N	239.274	3.138	30	40	BGEB	
N#Cc1ccc(N[C@@H]2CCc3ccccc32)nc1	32869678	FSMCYJQQKWBKQF-CQSZACIVSA-N	235.290	3.053	30	40	BGEB	
C[C@H](C=O)c1cccc(C(F)(F)F)c1	84192483	DBJPVJBJDHJXEC-SSDOTTSWSA-N	202.175	3.008	30	40	BGEB	in-vitro
C=CCOc1ccccc1C(F)(F)F	95733665	OACDIHJVJMXFHK-UHFFFAOYSA-N	202.175	3.270	30	40	BGEB	
C=CCCC(=O)N1CC[C@H](c2cccs2)C1	820450775	XMLPQULUXOKCAL-NSHDSACASA-N	235.352	3.030	30	40	BGEB	
CC(C)P(c1ccc(C#N)cc1)C(C)C	63038	WCJXNHSGTMPCDL-UHFFFAOYSA-N	219.268	3.482	30	40	BGEB	
Cc1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1C	17174735	WNTDZWYADCBUCU-QIAWRQBBSA-N	245.366	3.083	30	40	BGEB	
CCc1nc(C#N)c(NCc2ccc(C)cc2)o1	27062008	IKJIRNGPGUYIQP-UHFFFAOYSA-N	241.294	3.029	30	40	BGEB	
CC[C@@](C)(O)C#Cc1cc(C)c(C)cc1C	95633862	JJJYNJHSHIPGHQ-OAHLLOKOSA-N	216.324	3.124	30	40	BGEB	
CCn1c(C#N)cc(N)c1Sc1ccccc1	225887608	CJJPLVMDYGBFKY-UHFFFAOYSA-N	243.335	3.113	30	40	BGEB	
Oc1cccc(/C=N/Nc2ccccc2Cl)c1	4922381	ZRRUNRZJALFBBH-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
[O-]/[N+](=C\c1ccccc1)Cc1ccccc1Cl	12959486	YKFKPLDANHEOMO-YBEGLDIGSA-N	245.709	3.469	30	40	BGEB	
CN(C)c1ccc(/C=[N+](\[O-])c2ccccc2)cc1	54240321	FQARPGLFCZUGQZ-ATVHPVEESA-N	240.306	3.014	30	40	BGEB	
CC[C@H]1CCCC[C@H]1N(C)c1ccc(C#N)cn1	84735475	QAEMIAWMVSNQFO-UONOGXRCSA-N	243.354	3.358	30	40	BGEB	
CC#CCCN1CCC[C@H]1Cc1ccccc1	95943131	SBLOHQPHGOTSFI-INIZCTEOSA-N	227.351	3.107	30	40	BGEB	
CC(C)/C=C\C1=C(O)C(=O)c2ccccc2C1=O	104064980	FHECNCZIYPTBRB-FPLPWBNLSA-N	242.274	3.090	30	40	BGEB	
C=C1CCC(NC(=O)c2cc(C)cs2)CC1	618257192	RDPIXMRSOVYGTK-UHFFFAOYSA-N	235.352	3.285	30	40	BGEB	
C=C(C)CSc1nnc(C)n1-c1ccccc1	1278778	TXDOSLDDEBEGSQ-UHFFFAOYSA-N	245.351	3.244	30	40	BGEB	
C=CC[C@@H](C#Cc1ccccc1)[N+](C)(C)CC=C	4266956	DYTTXXJDSOOLPC-KRWDZBQOSA-N	240.370	3.245	30	40	BGEB	
COc1ccc(-c2ccccc2)cc1C#N	57339950	CJKXHNBJZOZBEZ-UHFFFAOYSA-N	209.248	3.234	30	40	BGEB	
Cc1cccc(OCC2(C#N)CCC2)c1	85390339	SJRRVYFTSCJOMC-UHFFFAOYSA-N	201.269	3.068	30	40	BGEB	
N#C[C@H]1CCc2cc(Br)ccc21	89065428	VCYIHVIROJEXNZ-MRVPVSSYSA-N	222.085	3.002	30	40	BGEB	
N#Cc1cccn1-c1ccc(Br)cc1	223730160	DOQKNJMMWDVFJN-UHFFFAOYSA-N	247.095	3.111	30	40	BGEB	
Cc1csc(N/N=C/c2cccc(F)c2)n1	3958890	RUDUBXZQUDKZAZ-AWNIVKPZSA-N	235.287	3.037	30	40	BGEB	
Cc1c([C@H](C#N)C2CC2)ncc(F)c1Cl	39019611	KRNSFPJOYYLZBL-MRVPVSSYSA-N	224.666	3.200	30	40	BGEB	
CCCCO/C=C/C(=O)c1ccc(C#N)cc1	96308291	JFWPLBIFKJSIIX-CSKARUKUSA-N	229.279	3.071	30	40	BGEB	
C=CCOc1cc(Br)ccc1OC	96543426	JMVLUXDBTQAGDT-UHFFFAOYSA-N	243.100	3.023	30	40	BGEB	
Cc1ccc(Sc2cnccc2C#N)cc1	1389023	NHJKCZAXAOWLRT-UHFFFAOYSA-N	226.304	3.413	30	40	BGEB	
C=C(Cl)Cc1ccc(OC)c(F)c1	16159689	FXJQBEAMSCXWBQ-UHFFFAOYSA-N	200.640	3.129	30	40	BGEB	
C=C(C)COC(=N)N(CCCC)CCCC	17300607	XZANXUQUIKBNLN-UHFFFAOYSA-N	226.364	3.416	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1ccc(C)cc1C	95633507	CYVOYEJUOQIRQM-CQSZACIVSA-N	232.323	3.054	30	40	BGEB	
N#C[C@H](c1ccc(Cl)cc1)c1ccccn1	4558892	TVLXKCIMEBLREH-GFCCVEGCSA-N	228.682	3.390	30	40	BGEB	
CC1(C)CC(=O)C=C(c2ccccc2)C1	4672031	GYKMJRAFILCDKJ-UHFFFAOYSA-N	200.281	3.459	30	40	BGEB	
COc1ccc2cc([C@@H](C)C#N)ccc2c1	14612375	QAILMFURFUYAJA-JTQLQIEISA-N	211.264	3.475	30	40	BGEB	in-vitro
CC(C)(C)C(=O)/C=C\c1ccc([N+](=O)[O-])cc1	17197576	UILQQNPNRHEZAP-TWGQIWQCSA-N	233.267	3.223	30	40	BGEB	
C=CCc1cc(C(=O)c2ccccc2)ccc1O	1556193	LAYDWXPSHJFRPU-UHFFFAOYSA-N	238.286	3.352	30	40	BGEB	
CC/C(=N/O)c1ccc(OC)c2cccc(O)c12	5302274	HQCCFPOOJNKYSQ-PTNGSMBKSA-N	245.278	3.142	30	40	BGEB	
CC1=C2[C@H](CC[C@@H]1NC1=CC(=O)CCC1)C2(C)C	12667920	FZMXWPZYICVRGC-KBPBESRZSA-N	245.366	3.348	30	40	BGEB	biogenic
Nc1cccc(C#Cc2ccc(Cl)c(F)c2)c1	95633394	KIXZYQQNQOUIAP-UHFFFAOYSA-N	245.684	3.461	30	40	BGEB	
N#CC1(c2cccc(Cl)c2F)CCC1	116942438	MOWZKEBFELBELK-UHFFFAOYSA-N	209.651	3.424	30	40	BGEB	
CCCCCCC[C@]1(C(=O)OCC)OC1(C)C	2046209	HLAIQFADSAKXAX-CQSZACIVSA-N	242.359	3.458	30	40	BGEB	
Cc1cccc(C)c1/N=C1\CCCCCN1	2638110	HYDOARUOCAKPRJ-UHFFFAOYSA-N	216.328	3.497	30	40	BGEB	
CC(C)Cc1ccc(C[C@@H](C)C=O)cc1	5760140	YLIXVKUWWOQREC-GFCCVEGCSA-N	204.313	3.263	30	40	BGEB	
COc1ccc2[nH]cc([C@@H]3CC/C(=N\O)C3)c2c1	14000388	DOHVWAYXBQRONV-PQDUMBNFSA-N	244.294	3.274	30	40	BGEB	
Cc1cc(Sc2ccccc2)ncc1/C=N/O	72223171	AKEDWBMWEHGIPX-OQLLNIDSSA-N	244.319	3.349	30	40	BGEB	
CC(C)[C@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632935	CQMHBKCOJNPQOX-GFCCVEGCSA-N	243.133	3.362	30	40	BGEB	
Cc1cc2ncc(C#N)c(Cl)c2cc1F	95726774	KNUMRIOXGXYBBV-UHFFFAOYSA-N	220.634	3.207	30	40	BGEB	
CC(C)n1c(C#N)cc(N)c1Cc1ccccc1	225851752	OIAYCVYQXYIHNJ-UHFFFAOYSA-N	239.322	3.114	30	40	BGEB	
N#Cc1ccsc1NC(=O)c1cccc(F)c1	2655904	RBWKNJWTIGEDOU-UHFFFAOYSA-N	246.266	3.011	30	40	BGEB	
N#CCN[C@H](c1ccccc1)C1CCCC1	71893006	ACLYUZPKICBQAS-CQSZACIVSA-N	214.312	3.031	30	40	BGEB	
CSc1nc(C)cc(C(F)(F)F)c1C#N	58314	CEMRDLVLEVMUKB-UHFFFAOYSA-N	232.230	3.002	30	40	BGEB	
CC1(Sc2ccccc2)CC(C#N)C1	545225	VFLRHVOCTBHYRA-UHFFFAOYSA-N	203.310	3.471	30	40	BGEB	
CCCCCOc1ccc(C#N)cc1OC	11960530	QXGRMPRFNLAXJC-UHFFFAOYSA-N	219.284	3.136	30	40	BGEB	
CN(C)c1ccc(/N=C/c2ccc(O)cc2)cc1	17823197	ZYDGSCASWIIPQW-LFIBNONCSA-N	240.306	3.209	30	40	BGEB	
N#C[C@@H](CC(=O)O)c1ccc(Cl)cc1Cl	34573372	YPWDURPSIHDKSW-ZCFIWIBFSA-N	244.077	3.075	30	40	BGEB	
Cc1cc(C#N)ccc1N1CCC[C@@H](C)C1	37732802	BRHRVBDLWATAHD-LLVKDONJSA-N	214.312	3.103	30	40	BGEB	
N#C[C@@H]1C[C@H]1c1ccc(Br)cc1	41239279	SYYLTNXGKZIGFY-WPRPVWTQSA-N	222.085	3.076	30	40	BGEB	
N#Cc1c(F)cc(F)c(Cl)c1Cl	75629621	LKWOVBDVAUGGJM-UHFFFAOYSA-N	207.994	3.143	30	40	BGEB	
COc1ccc(F)cc1C#CC(C)(C)Cl	95633657	NBMCWXQIIXHTSV-UHFFFAOYSA-N	226.678	3.203	30	40	BGEB	
C=C(Cl)CN[C@H]1CCc2ccccc21	96085713	VMSMHLATUDKJLI-LBPRGKRZSA-N	207.704	3.016	30	40	BGEB	in-vitro
O/N=C1/[C@@H]2C=C[C@@H](c3ccccc3)[C@@H]1CC2	104098374	UKVSSSOBTYIKOI-OFKZWOCFSA-N	213.280	3.196	30	40	BGEB	
Cc1oc(C(C)(C)C)cc1-c1[nH]ncc1C#N	165889	KJVCEHXCWNIOLG-UHFFFAOYSA-N	229.283	3.147	30	40	BGEB	
C=C1C[C@H](C)O[C@@H](c2ccccc2OC(C)=O)C1	517741	RYNMOVZDIJBVBZ-XHDPSFHLSA-N	246.306	3.408	30	40	BGEB	biogenic
CCN(CC)C(=S)S[C@H](C)ON=C(C)C	5794458	XLRKYYZULCFOHS-SECBINFHSA-N	248.417	3.105	30	40	BGEB	
CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1	35183091	QRHOUCNJONVMBI-UHFFFAOYSA-N	245.753	3.035	30	40	BGEB	
Cc1cc(Oc2nccnc2C#N)ccc1Cl	54379894	RUIUIJMQHJFYDY-UHFFFAOYSA-N	245.669	3.102	30	40	BGEB	
O=CCCc1cc(C(F)(F)F)ccc1Cl	71547506	CTDAPZZIAXOHHW-UHFFFAOYSA-N	236.620	3.490	30	40	BGEB	
C[C@@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632820	PCGOFSQSJBXALH-CYBMUJFWSA-N	222.287	3.086	30	40	BGEB	
N#CCc1ccc(Cc2ccc(CC#N)cc2)cc1	3843353	NNYZNMFOSFKGCN-UHFFFAOYSA-N	246.313	3.410	30	40	BGEB	biogenic
N#CC1(c2cccc(F)c2F)CCCC1	75933835	ZFRWEVLYJRLSSU-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	in-vitro
CCCCC#Cc1cc(OC)ccc1OC	95632955	HANPHRGZSMAODP-UHFFFAOYSA-N	218.296	3.246	30	40	BGEB	
O/N=C(\c1ccccc1)c1nccc2ccccc12	100495223	DFSDPCZRFZIRHR-OBGWFSINSA-N	248.285	3.461	30	40	BGEB	
CC(C)=CC(=O)c1ccccc1OC(F)F	169163647	AUVFZIPHVRHYFC-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
N#Cc1cc(C=O)ccc1OCC1CCCCC1	575422486	HFYSHQOLFQWUJX-UHFFFAOYSA-N	243.306	3.330	30	40	BGEB	
CCCCCCCCN1CCO[C@@H]1CC	2036387	JKFWDZXUYFNZKL-CYBMUJFWSA-N	213.365	3.415	30	40	BGEB	
C=C(C)[C@H]1CC[C@H](C)O[C@H]1CNCc1ccco1	4027300	QFRCDAQAQCMDPU-CFVMTHIKSA-N	249.354	3.129	30	40	BGEB	
CC1(C)[C@H]2/C(=C/O)C(=O)[C@@H]1C[C@@H]2c1ccccc1	4878350	WULVJHNCNXUPQP-KYBVTKLVSA-N	242.318	3.457	30	40	BGEB	
Cc1oc(/N=C/c2ccccc2O)c(C#N)c1C	100174853	KWCGSFZYZYJEML-LZYBPNLTSA-N	240.262	3.224	30	40	BGEB	
N#Cc1cccc(C(F)F)c1Br	238702031	NBZKDCUZMBGHSV-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C\c2ccccc2)cc1	18128295	NYJOAZXGKLCRSV-UVTDQMKNSA-N	226.235	3.345	30	40	BGEB	
CCCCCCC[C@H](N)c1ccncc1	107552847	RUABMRDDNVWFQL-ZDUSSCGKSA-N	206.333	3.442	30	40	BGEB	
CC1(C)CCC([S@](=O)CCCC#N)CC1	195577275	RFIQCZZRVQAZKK-OAHLLOKOSA-N	227.373	3.008	30	40	BGEB	
CC(=NNc1ccccc1)c1ccccc1N	256081060	OHOPPWNOBIEEIT-UHFFFAOYSA-N	225.295	3.105	30	40	BGEB	
Cc1ccc(Sc2cc(C#N)ccn2)cc1	19846577	YZMYVOQQNWWWJF-UHFFFAOYSA-N	226.304	3.413	30	40	BGEB	
O=C(/C=C\c1ccccc1)c1cc(F)ccc1O	90557955	FYCMOVNYZGSAEB-VURMDHGXSA-N	242.249	3.427	30	40	BGEB	
COc1ccccc1/C=N\c1ccc(O)cc1	100413908	VZXVFWHWRWWLJV-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
Cc1ccc2nc(-c3ccccc3)c(CC#N)n2c1	31921709	AHFSQUVGIKCXBO-UHFFFAOYSA-N	247.301	3.376	30	40	BGEB	
C=CC[C@@H](O)c1ccc(C(F)(F)F)cc1	36373189	UNOFRSFHIUMSNW-SNVBAGLBSA-N	216.202	3.315	30	40	BGEB	
C=CCc1cc(F)c(F)c(OCCC)c1	95732143	YSMMRTYQZKGRLS-UHFFFAOYSA-N	212.239	3.482	30	40	BGEB	
CCCCCCCCCC(=O)CC1OCCO1	100605399	GRJBGOUTVWBKSN-UHFFFAOYSA-N	242.359	3.459	30	40	BGEB	
C#CC[C@](C)(O)c1cccc2ccccc12	168557096	BFVJOXJXXCYHRZ-HNNXBMFYSA-N	210.276	3.071	30	40	BGEB	
CC(C)Cc1ccc(C#N)n1CC(C)C	226022812	DTEOJAHUEZCECV-UHFFFAOYSA-N	204.317	3.214	30	40	BGEB	
CCCCCOC(=O)[C@]1(C)O[C@H]1c1ccccc1	1734155	CXUOKVDJNNCMAH-DZGCQCFKSA-N	248.322	3.250	30	40	BGEB	
C=C(C)CCc1cccc(C(=O)OCC)c1	2245362	JDWNCCIRUNJUIC-UHFFFAOYSA-N	218.296	3.372	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2cccnc2)s1	8080234	ILAMGXJBKUWWBR-AATRIKPKSA-N	229.304	3.348	30	40	BGEB	
O=C1/C(=C/c2ccccc2O)Cc2ccccc21	16123515	MTRGPBISOZJVME-JLHYYAGUSA-N	236.270	3.215	30	40	BGEB	
N#Cc1ccc(Oc2ccc(C=O)cc2)c(F)c1	71621099	ARHWMHDEBZNNKQ-UHFFFAOYSA-N	241.221	3.302	30	40	BGEB	
N#C[C@]12C(=N)CC[C@H]1[C@@H]1C[C@@H]2[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]21	104150775	REXWUERBTFZHKD-NAINTVFBSA-N	238.334	3.014	30	40	BGEB	
CCn1c(C#N)ccc1CCc1ccccc1	226028237	TUYSYTNYBVMRBX-UHFFFAOYSA-N	224.307	3.165	30	40	BGEB	
N#CC(F)(F)c1ccc(Cl)cc1F	307695703	JOQWQMQGZFTLRU-UHFFFAOYSA-N	205.566	3.094	30	40	BGEB	
COc1cccc(OCc2ccccc2)c1C#N	156298	IQODCSAPOJQTCB-UHFFFAOYSA-N	239.274	3.146	30	40	BGEB	
CC(=O)c1ccc(-c2ccc(C#N)cc2)cc1	6186620	ZHAVPTWVWAHVHD-UHFFFAOYSA-N	221.259	3.428	30	40	BGEB	
COc1cccc(-c2ccc(C#N)c(Cl)n2)c1	11757312	PYLQDKPFEMYXIY-UHFFFAOYSA-N	244.681	3.282	30	40	BGEB	
CC(=O)c1ccccc1/N=C\c1ccccc1O	16918423	KUYNGCHXTNTNIZ-YBEGLDIGSA-N	239.274	3.345	30	40	BGEB	
N#CCc1cc(Cl)ccc1OC(F)(F)F	71867308	LDKYCZDAPXYENY-UHFFFAOYSA-N	235.592	3.305	30	40	BGEB	
O/N=C(\CCc1ccccc1)c1ccccc1	102891361	OSKBGHUKNHYYMH-FOCLMDBBSA-N	225.291	3.498	30	40	BGEB	
C=CCn1c(C(=O)O)cc2cc(Cl)ccc21	107837141	HXCKUNPQALDMTA-UHFFFAOYSA-N	235.670	3.179	30	40	BGEB	
C=C1C=C[C@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]1O	514288124	PMJSCQFALQJUCS-YDHLFZDLSA-N	234.339	3.041	30	40	BGEB	biogenic,in-vitro
CCSc1nc(-c2cccnc2)ccc1C#N	496333	MSKVKMKKCBYFHJ-UHFFFAOYSA-N	241.319	3.127	30	40	BGEB	
N#Cc1cc(C(=O)C2CCCCC2)ccc1F	32016009	PZDLLORISBNUNV-UHFFFAOYSA-N	231.270	3.460	30	40	BGEB	
CSc1oc(-c2ccc(C)cc2)nc1C#N	72427725	AESJUXHNPUSNTO-UHFFFAOYSA-N	230.292	3.244	30	40	BGEB	
N#CCc1ccc(NC/C=C/c2ccco2)cc1	97115655	AXTMGTKFHOEUGU-HNQUOIGGSA-N	238.290	3.471	30	40	BGEB	
CCN(CC)CC[C@H](C#N)c1ccccc1	1577533	VZLDFHGDPJUSLD-CQSZACIVSA-N	216.328	3.026	30	40	BGEB	
Oc1ccc(/C=N/Nc2ccccc2Cl)cc1	5163528	BWYUUPJRLAZTHO-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
Cc1ccc(/N=C2/OC(=O)c3ccccc32)cc1	17311938	DOAXVMSTPLVTNT-JQIJEIRASA-N	237.258	3.244	30	40	BGEB	
CCCCCCCCNC(C)(C)/C=N\O	70664879	IJHTYZGEVQVMDA-KAMYIIQDSA-N	214.353	3.175	30	40	BGEB	biogenic
CCCOc1c(Cl)cc(OC)cc1C#N	225288203	CMDHKUKLFPBXBJ-UHFFFAOYSA-N	225.675	3.009	30	40	BGEB	
CCn1c(C#N)cc(N)c1Oc1ccc(C)cc1	225880334	MICLKZJUWIBGMX-UHFFFAOYSA-N	241.294	3.063	30	40	BGEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1C	408778051	PLYZDJBKJRYVKW-XNTDXEJSSA-N	227.311	3.088	30	40	BGEB	
COc1ccccc1/C=C/C(=O)c1ccc(C)o1	22016400	BUIHAZHXOBYXQM-CMDGGOBGSA-N	242.274	3.493	30	40	BGEB	
N#Cc1ccc(Oc2ccccc2O)c(F)c1	37674619	OCEOHJLRTQYDSB-UHFFFAOYSA-N	229.210	3.195	30	40	BGEB	in-vitro
Cc1cc(Oc2ccccc2)ncc1C#N	72223148	JQIMVKROXKDWTP-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
N#C[C@@H]1CC(c2cccc(Cl)c2Cl)=NO1	217837502	GREVGMGYXWWUTE-LURJTMIESA-N	241.077	3.010	30	40	BGEB	
C=CCn1c(C#N)ccc1Cc1ccccc1	226027855	QIAGILOFLSFYON-UHFFFAOYSA-N	222.291	3.137	30	40	BGEB	
Cc1cc(/C=N\OCc2ccccc2)c(C)n1C	408773077	SMKLBMSQWMBJNT-YBEGLDIGSA-N	242.322	3.193	30	40	BGEB	
N#Cc1ccc(Sc2ccccc2)nc1	111479	JSDVHTWWMQBBRE-UHFFFAOYSA-N	212.277	3.104	30	40	BGEB	
C=CCc1c(Cl)nc(Cl)nc1Cl	4921613	RXPZJYKGHXZIEJ-UHFFFAOYSA-N	223.490	3.165	30	40	BGEB	
N#CCc1c(-c2ccccc2)nc2ccccn12	31921638	QWZCCRGBFMJYDB-UHFFFAOYSA-N	233.274	3.067	30	40	BGEB	
N#Cc1cc(-c2ccccc2)nc(Cl)c1C#N	35323799	JTUGHCXTOKNFET-UHFFFAOYSA-N	239.665	3.145	30	40	BGEB	
N#Cc1n[nH]c2c(OCc3ccccc3)cccc12	66354685	AJFNJMAKEYSEAW-UHFFFAOYSA-N	249.273	3.014	30	40	BGEB	in-vitro
C[C@H](CC#N)N(C)Cc1ccccc1Cl	96319905	LBMVJONPJXPBEL-SNVBAGLBSA-N	222.719	3.074	30	40	BGEB	
CC(C)(C)/C=C\B1OC(C)(C)C(C)(C)O1	195958054	VTGDQOPDGQPGRO-HJWRWDBZSA-N	210.126	3.220	30	40	BGEB	
CN(C(=O)OC(C)(C)C)[C@H](C#N)CC(C)(C)C	698823783	PQALTOPAJSHUPT-JTQLQIEISA-N	240.347	3.182	30	40	BGEB	
CN1/C(=C/C(=O)C2CC2)Sc2ccccc21	4560738	UKXOHGHRIINNAW-JYRVWZFOSA-N	231.320	3.049	30	40	BGEB	
Cc1ccc(C(=O)c2ccccc2C#N)cc1	30822821	XPRGXOQEPPWYAD-UHFFFAOYSA-N	221.259	3.098	30	40	BGEB	
CC(C)(C)c1ccc(-c2cc(CC#N)n[nH]2)cc1	72220381	RFJBFRVPINUWTD-UHFFFAOYSA-N	239.322	3.440	30	40	BGEB	
CCCCC#Cc1ccc(OC)c(F)c1	95632211	DSQQOMLTVUJBLJ-UHFFFAOYSA-N	206.260	3.376	30	40	BGEB	
C[C@@H]1CCc2c(C#N)c(N)sc(=S)c2C1	151736	BSYKZSVNDPVEGB-ZCFIWIBFSA-N	236.365	3.056	30	40	BGEB	
C=CCOc1c2occc2cc2ccc(=O)oc12	2581705	NSKDBUBAOLSDRF-UHFFFAOYSA-N	242.230	3.104	30	40	BGEB	biogenic
N#Cc1cccc(NCc2ccccc2C#N)c1	20051462	AGPNORCNVWNMHE-UHFFFAOYSA-N	233.274	3.042	30	40	BGEB	
CCCCCCCC[C@@H](C)OS(C)(=O)=O	72399638	HPSIUOJRGICRRA-LLVKDONJSA-N	236.377	3.102	30	40	BGEB	in-vitro
COc1ccc(/C=N\c2ccccc2)cc1OC	104363349	KCSFGCVDFUCOIJ-WJDWOHSUSA-N	241.290	3.454	30	40	BGEB	
COc1ccccc1COc1ccc(C#N)cc1	48484670	QUDIYMSBUXJXCP-UHFFFAOYSA-N	239.274	3.146	30	40	BGEB	
Cc1cc(/C=N\c2cccc(O)c2)cc(C)c1O	105693684	UXKBQRVMEHPHAL-SXGWCWSVSA-N	241.290	3.465	30	40	BGEB	
CCCC/C=C(\C)[C@](C)(C#N)C(=O)OCC	1716606	GTYSZWUAVJLVDC-STRFDMGBSA-N	223.316	3.216	30	40	BGEB	
CC(C)CCOC(=O)[C@@]1(C)O[C@H]1c1ccccc1	1734136	TVLNYAGQUSLRJJ-ZFWWWQNUSA-N	248.322	3.106	30	40	BGEB	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@H]2C1	4430121	FZBFFQIUPYHEAP-SHUKQUCYSA-N	246.350	3.307	30	40	BGEB	
CCC/N=C(/S)NCc1ccc(Cl)cc1	8773160	FVYQOOBBIWVFFO-UHFFFAOYSA-N	242.775	3.125	30	40	BGEB	
N#Cc1ccccc1OCc1cccc(F)c1	16449175	NLVZKTRDEPCKHG-UHFFFAOYSA-N	227.238	3.276	30	40	BGEB	
O=C(/C=C\c1ccc(F)cc1)c1ccccc1O	33376612	BGVXUADKPAJQBF-YFHOEESVSA-N	242.249	3.427	30	40	BGEB	
O=C[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl	75422282	LARZEDJWFYFNHQ-MUWHJKNJSA-N	215.079	3.296	30	40	BGEB	
Cc1cc(CC#N)nc2ccc(Cl)cc12	95096695	KKGVUWZZZKDRMA-UHFFFAOYSA-N	216.671	3.263	30	40	BGEB	
N#Cc1cn(-c2ccc(Cl)cc2Cl)cn1	217747845	XXALKTRNASNNBM-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
C=CCOc1ccc(/C=C/C(=O)O)cc1Cl	2140858	PZHFDPKXYMUDTR-GQCTYLIASA-N	238.670	3.003	30	40	BGEB	
C=C(C)Cn1c([C@H](O)CC)nc2ccccc21	14094751	NBCAXIFKBZXCMJ-CYBMUJFWSA-N	230.311	3.056	30	40	BGEB	
C/C(=N\N1[C@@H](C)CCC[C@H]1C)c1ccccc1O	17969603	ZGMIGNCBBQMJEL-OAISDKQYSA-N	246.354	3.379	30	40	BGEB	
CCC[C@@H](C)Nc1ccc(CC#N)cc1	37071399	GXSMXLLIKXOJDE-LLVKDONJSA-N	202.301	3.353	30	40	BGEB	
O/N=C(\Cl)c1ccc(C(F)(F)F)cc1	38236437	YALQVNZAQRGNQE-QPEQYQDCSA-N	223.581	3.080	30	40	BGEB	
CCOc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1	72219793	XEVDFQZSOZPTDE-UHFFFAOYSA-N	231.211	3.134	30	40	BGEB	
O=C1C(=Cc2cccs2)C(=O)c2ccccc21	143127	TWXXLVDSKBCTBT-UHFFFAOYSA-N	240.283	3.211	30	40	BGEB	
Cc1c(-c2ccc(C#N)cc2)nc2ccccn12	387476	OSLDAOQINAYMGR-UHFFFAOYSA-N	233.274	3.181	30	40	BGEB	
CC1(C)CCC[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)O[C@]12C	3115922	ONFJSBCJIDWQDS-HPEDKQMDSA-N	236.355	3.339	30	40	BGEB	
N#Cc1ccccc1OCCOc1ccccc1	11888748	WAQNVWVNJKQVBS-UHFFFAOYSA-N	239.274	3.016	30	40	BGEB	
Cc1cc(C)c(C#N)c(NCc2ccccc2)n1	19796805	ARBAMQHENXLQIA-UHFFFAOYSA-N	237.306	3.182	30	40	BGEB	
N#Cc1ccccc1COc1ccc(F)cc1F	19804803	JEDGXEXGQLNZEX-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
Cc1c(Cl)cccc1C#C[C@H](O)C(C)C	95631605	NBKAMJFIKWLVPG-ZDUSSCGKSA-N	222.715	3.017	30	40	BGEB	
COc1cc(C#CC(C)(C)Cl)cc(OC)c1	95631988	YOHHEZKFAYBFLP-UHFFFAOYSA-N	238.714	3.073	30	40	BGEB	
N#Cc1ccc([C@@H](N)c2cccc(Cl)c2)cc1	1554770583	FKCAASAAWUVPGV-CQSZACIVSA-N	242.709	3.260	30	40	BGEB	
C=C1CC2(CCC(C(C)(C)C)CC2)OC1=O	1567434	ADKINWFQEOHABV-UHFFFAOYSA-N	222.328	3.465	30	40	BGEB	
C/C=C(/CCC)[C@@](C#N)(CC)C(=O)OCC	1716768	JEFKVMBESBTDQR-GXJZLWQJSA-N	223.316	3.216	30	40	BGEB	
CCCCCCCCCCOCCCN	2582057	TWXCJZHSMRBNGO-UHFFFAOYSA-N	215.381	3.493	30	40	BGEB	
Clc1ccccc1/C=N/N=C\c1ccco1	16919059	CNXJIVDSFZBVPF-YVKOIJOCSA-N	232.670	3.386	30	40	BGEB	
O=C(/C=C/c1cccnc1)c1ccsc1	65606706	HVRUOKKFKHQWID-ONEGZZNKSA-N	215.277	3.039	30	40	BGEB	
CC(C)=NNc1ccc([N+](=O)[O-])cc1Cl	70461217	MKMDXSKNZJDHOM-UHFFFAOYSA-N	227.651	3.056	30	40	BGEB	
C=CC[C@H](NC(=O)OC(C)(C)C)C(C)C	72481979	KULMJAKDQDSUPM-JTQLQIEISA-N	213.321	3.112	30	40	BGEB	
N#Cc1ccc(C(F)F)c(Br)c1	95643038	LNOUQQGPIKVILX-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
N#Cc1cccc2c1[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12	101037100	PJEZRFGHVOICIA-NRWUCQMLSA-N	205.260	3.111	30	40	BGEB	
CC(C)(C#N)c1c[nH]c2cc(F)ccc12	115642466	MLHGADQCYWNLJU-UHFFFAOYSA-N	202.232	3.108	30	40	BGEB	
c1ccc(C(OC[C@H]2CO2)c2ccccc2)cc1	3379450	AMFIUYBZYJZWAU-OAHLLOKOSA-N	240.302	3.191	30	40	BGEB	
O=C1CCCC/C1=C/Nc1ccccc1	12408962	NPUHFHWONDLTGH-KHPPLWFESA-N	201.269	3.126	30	40	BGEB	
C(=C\c1ccccc1)\C=N\N=C/c1ccco1	16919068	GWHLZYGETBYPAP-RXKXDJQMSA-N	224.263	3.398	30	40	BGEB	
N#Cc1ccc(OCc2ccc(F)cc2F)cc1	50884852	CQAHLXMSKVZRQI-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
C/C(=N/Cc1ccccc1)c1ccccc1O	95564731	DNSDMSAATMZYNW-VBKFSLOCSA-N	225.291	3.401	30	40	BGEB	in-man
O/N=C/c1ccccc1Oc1ccc(F)cc1	100125178	QWFPFUYGALRYMA-OQLLNIDSSA-N	231.226	3.426	30	40	BGEB	
C=CC[N@@+]1(C)SC(=S)C2=C1CCCC2	254440292	MVZUVNYSMZXNLV-GFCCVEGCSA-N	226.390	3.436	30	40	BGEB	
C=C/C(=N\C(C)C)N(C)c1ccccc1	5390450	ZXXKQTPSWYDGQC-BUHFOSPRSA-N	202.301	3.116	30	40	BGEB	
Cc1csc(Nc2ccc(C#N)cc2)n1	19867743	FWESEHNUSFUSGW-UHFFFAOYSA-N	215.281	3.067	30	40	BGEB	in-vitro
N#CC1(c2cccc(OC(F)(F)F)c2)CC1	95094326	BENIAMBYUGNOCH-UHFFFAOYSA-N	227.185	3.140	30	40	BGEB	
COc1ccc(OC)c(C#Cc2ccccc2)c1	95632948	VGKBHQJGRXHBNK-UHFFFAOYSA-N	238.286	3.104	30	40	BGEB	
CN1CCC/C1=C\C(=O)c1ccc(Cl)cc1	104193506	HBAWWAIRGICCEX-FMIVXFBMSA-N	235.714	3.132	30	40	BGEB	
CC(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N	478529	REMFXVGILXOHEB-NBVRZTHBSA-N	241.338	3.290	30	40	BGEB	
N#C[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1	1598815	DZRUHJSVLPGCMS-AWEZNQCLSA-N	238.246	3.250	30	40	BGEB	
O=C(/C=C/Nc1ccccc1Cl)C(F)(F)F	3223631	SPPRCJYVRINYIA-AATRIKPKSA-N	249.619	3.397	30	40	BGEB	
O=C(C=C1SCCS1)/C=C/c1ccco1	12341498	NNAYSEVTPCELNP-ONEGZZNKSA-N	238.333	3.183	30	40	BGEB	
Clc1cccc(Cl)c1/N=C1\NCCS1	13835953	LVEOATNALAMZRX-UHFFFAOYSA-N	247.150	3.317	30	40	BGEB	
Cc1ccc(C(=O)/C=C/Nc2ccncc2)cc1	17087096	OLZLVSOARPNBMS-DHZHZOJOSA-N	238.290	3.199	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccc(O)cc2)cc1	18099346	SZMNDKBFWQUUTC-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
C/C(=N\N1[C@@H](C)CCC[C@@H]1C)c1ccco1	25392062	VXOYNTQVRYFIFF-AXNDHVTISA-N	220.316	3.267	30	40	BGEB	
C#CCOc1cccc(Cl)c1Cl	41634676	KNHWEQZRZRXJAA-UHFFFAOYSA-N	201.052	3.005	30	40	BGEB	
COc1ccc2cc(/C(O)=C\C(C)=O)ccc2c1	100312660	DXHMLWZECUPYHH-VIZOYTHASA-N	242.274	3.336	30	40	BGEB	
C#CC[C@@](C)(O)c1cccc2ccccc12	168557013	BFVJOXJXXCYHRZ-OAHLLOKOSA-N	210.276	3.071	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1csc(C)n1	662079429	GADNRPJZKNUEAK-BETUJISGSA-N	234.368	3.135	30	40	BGEB	
CCCCCCCCC(OC)(OC)OC	1694441	ZOQLEVINHZMRCG-UHFFFAOYSA-N	218.337	3.330	30	40	BGEB	
N#Cc1cccc(C(=O)CCc2ccccc2)c1	2516317	IXURKHAXPCDSMF-UHFFFAOYSA-N	235.286	3.374	30	40	BGEB	
CN(c1ccccc1)[C@@H](C#N)CC(C)(C)C	5498837	JPFLJPXURPUVSO-CYBMUJFWSA-N	216.328	3.451	30	40	BGEB	
C=C(Cl)CCc1ccc(C(=O)OCC)o1	43209555	PKJGIPTVLFOFGV-UHFFFAOYSA-N	228.675	3.141	30	40	BGEB	
Cc1ccccc1C(=O)/C=C/c1ccco1	71977126	HTGADLSWOCUTJG-CMDGGOBGSA-N	212.248	3.484	30	40	BGEB	
C=CCOc1ccc(Br)c(C)c1	95915358	JLVNGDLXDMOKBX-UHFFFAOYSA-N	227.101	3.322	30	40	BGEB	
CN(C)/C=N\C1(c2ccccc2)CCCCC1	104147221	HJPHTFKUFBODEC-SSZFMOIBSA-N	230.355	3.436	30	40	BGEB	
Cc1cc(O)ccc1N/C=C/C(=O)c1ccco1	530834	UIBNVKAEGFUWDN-VOTSOKGWSA-N	243.262	3.102	30	40	BGEB	
N#CC1(c2ccc(Cl)cc2)CCC2(CC1)CO2	9254152	CCUPCCIYBHRRGM-UHFFFAOYSA-N	247.725	3.444	30	40	BGEB	
CC(=O)O/N=C1\CCCC\C1=C\C(C)C	13509950	JGHATFYVPOWVNI-STZLXFPOSA-N	209.289	3.062	30	40	BGEB	
O=C(/C=C/c1ncc[nH]1)c1ccc2ccccc2c1	71888696	JLDWQSZHNGAPPF-BQYQJAHWSA-N	248.285	3.459	30	40	BGEB	
CC1(C)/C(=N\O)[C@]2(Br)CC[C@@]1(C)C2	72207156	OIDCWCXNJVVNDG-HCPXXLAASA-N	246.148	3.180	30	40	BGEB	
CN(C)c1ccc(C#CC(C)(C)Cl)cc1	95633008	KFTBFTRDRBDBJV-UHFFFAOYSA-N	221.731	3.122	30	40	BGEB	
C#CC1(OC(=O)c2ccccc2)CCCCC1	1689880	PSCIBDKASFWWDB-UHFFFAOYSA-N	228.291	3.180	30	40	BGEB	
N#CCC(=O)c1cccc(Cl)c1Cl	2579779	IIIBLZWDWAXKNN-UHFFFAOYSA-N	214.051	3.090	30	40	BGEB	
O=[N+]([O-])c1ccccc1/N=C\c1ccccc1O	104076991	CQNTZLDBXMDWHG-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
C=C(C)[C@H](C)OC(=O)Nc1ccccc1	1643303	RRXBCZBELGDXMU-JTQLQIEISA-N	205.257	3.200	30	40	BGEB	
C/C=C/[C@@](F)(OC(F)(F)F)C(F)(F)F	2530916	IBROQGCPQVGHHN-FSSWKIGTSA-N	226.091	3.327	30	40	BGEB	
C(=N/Nc1nc2ccccc2s1)\c1ccc[nH]1	8918888	VZCRATLWIWTGCW-RIYZIHGNSA-N	242.307	3.070	30	40	BGEB	
Cc1ccccc1Oc1ccncc1C#N	260240619	SEVLRTYMYJPGNG-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
CCc1ccc(N/C=C2/CCCC2=O)cc1	409176375	LXKDUHQEZONCKK-BENRWUELSA-N	215.296	3.298	30	40	BGEB	
CCOc1ccc(C=[N+]([O-])c2ccccc2)cc1	1083147390	DCCPWPFCXCNGGS-UHFFFAOYSA-N	241.290	3.346	30	40	BGEB	
CCCCCCCC(=O)Nc1ccccn1	8450723	CHVXKOAPXOXHIQ-UHFFFAOYSA-N	220.316	3.381	30	40	BGEB	
N#Cc1ccc(Nc2ncnc3ccccc23)cc1	57524304	MHNVUCSIWIKLII-UHFFFAOYSA-N	246.273	3.245	30	40	BGEB	
CC(C)[C@H](CC#N)[C@@H]1CCOC(C)(C)C1	489185	PQCHBGINYHWQQO-NEPJUHHUSA-N	209.333	3.377	30	40	BGEB	biogenic
C=C1C[C@@]2(C[C@H]3CC[C@]2(C)C3(C)C)OC1=O	5706376	XMCGNUFPHMPXRL-HONMWMINSA-N	220.312	3.075	30	40	BGEB	
CCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	96325931	WIVRUOGXFXOQLJ-GXDHUFHOSA-N	229.323	3.277	30	40	BGEB	
CN(/N=N\c1ccc(C#N)cc1)C(C)(C)C	104234711	AZGXZHHHYXBYLQ-PFONDFGASA-N	216.288	3.287	30	40	BGEB	
C=CCOc1ccc(C(C)(C)C)cc1C(=O)O	225283166	HTXGAODSAZOGCK-UHFFFAOYSA-N	234.295	3.247	30	40	BGEB	
CC(=O)/C=C(\C)N1N=C(C)C[C@H]1c1ccccc1	1509204	MDEVIPMYYLYMIU-PABFRNLHSA-N	242.322	3.302	30	40	BGEB	
C=C(C)CN(CC(=C)C)C(=N)O[C@H](C)CC	17300603	JTURXJHVQBQMDJ-GFCCVEGCSA-N	224.348	3.190	30	40	BGEB	
O=C(/C=C\[C@H]1CCC[C@H](O)C1)C1CCCCC1	104221705	IKAWQSXBEAGLTD-YBBGCYHPSA-N	236.355	3.243	30	40	BGEB	
N#CC1(Cc2ccc(F)c(Cl)c2)CC1	259088570	IZUTWDMKEXVCBC-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
CCc1ccccc1N/C=C1/CCCC1=O	409173406	MICYLNCRBNRECY-BENRWUELSA-N	215.296	3.298	30	40	BGEB	
N#Cc1ccsc1NC(=O)c1ccc(F)cc1	2655980	CGXJRMQCDQONDH-UHFFFAOYSA-N	246.266	3.011	30	40	BGEB	
Cc1ccc([N+](=O)[O-])cc1C#Cc1ccccc1	5942569	YIZATRIIEWUINR-UHFFFAOYSA-N	237.258	3.303	30	40	BGEB	
CCN(CC)[C@@H](C#N)c1ccc(Cl)cc1	19934422	QKGVKCDQTSQNBN-LBPRGKRZSA-N	222.719	3.246	30	40	BGEB	
CC(C)c1cc(Cl)nc(Cl)c1C#N	96515783	HVFVSBDQCMUTKF-UHFFFAOYSA-N	215.083	3.383	30	40	BGEB	
CC(F)(F)OC(C(F)(F)F)C(F)(F)F	103538022	DVKDGVKATZEPTL-UHFFFAOYSA-N	232.070	3.109	30	40	BGEB	
N#Cc1cc(C(=O)C2CCCC2)ccc1F	309537545	FOMWYATYIQMBOU-UHFFFAOYSA-N	217.243	3.070	30	40	BGEB	
C=CCCC(=O)c1cc(F)cc(F)c1OC	382673065	FFRXLJGUJSRALZ-UHFFFAOYSA-N	226.222	3.122	30	40	BGEB	
CCCCCC(=O)C#Cc1ccccc1	1737460	BPPAZYIIOUNGMM-UHFFFAOYSA-N	200.281	3.188	30	40	BGEB	
N#Cc1ccc(COc2ccccc2C#N)cc1	3618374	VEGAPJYKDVBJNH-UHFFFAOYSA-N	234.258	3.009	30	40	BGEB	
Cc1ccc(/C=N/NCc2ccccc2Cl)o1	8811415	HKEDPFPFJNCVAC-CXUHLZMHSA-N	248.713	3.365	30	40	BGEB	
N#Cc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1	65620886	XTRNADLAWIPASR-RMKNXTFCSA-N	249.269	3.160	30	40	BGEB	
N#CC(F)(F)c1ccc(Br)cc1	68576816	FRSGKCUCZONIBL-UHFFFAOYSA-N	232.027	3.064	30	40	BGEB	
C[C@@H](NCCCC#N)c1ccc(Cl)c(F)c1	95985221	OVXXIWFYDHQQPL-SECBINFHSA-N	240.709	3.433	30	40	BGEB	
Cc1ccc(COc2ccccc2C#N)cc1	11886754	OTJIOKUURYQEBD-UHFFFAOYSA-N	223.275	3.446	30	40	BGEB	
Cc1ccc(/C(=N\C#N)NCc2ccccc2)cc1	15356995	XNRBSABIAYEWDN-UHFFFAOYSA-N	249.317	3.013	30	40	BGEB	
O/N=C1\c2ccccc2-c2ccc(F)cc21	96900387	SGBFKSKVPJDHGB-FYWRMAATSA-N	213.211	3.033	30	40	BGEB	
C=C(C)COc1ccc(/C=C/C(=O)OCC)cc1	1695507	NTRNNDOSNBFZIC-JXMROGBWSA-N	246.306	3.218	30	40	BGEB	
N#Cc1ccc(N2CCc3ccccc3C2)cc1	19867610	ULJBGEGYQGIJMJ-UHFFFAOYSA-N	234.302	3.121	30	40	BGEB	
Cc1ccccc1/N=C1/C[C@H](C)N(C)C[C@H]1C	20436663	QWTISDOHQBTPQV-JJLJGCLUSA-N	230.355	3.428	30	40	BGEB	
C=C1c2ccccc2C/C(=N/O)c2ccccc21	97332964	KBJSOGOOFXMVPT-MSUUIHNZSA-N	235.286	3.483	30	40	BGEB	
COc1nc(-c2ccccc2Cl)ccc1C#N	3051190	DBVIAWHFMZBCOF-UHFFFAOYSA-N	244.681	3.282	30	40	BGEB	
N#C[C@H](Oc1ccccc1)c1ccccc1	8642432	UMTRHZBMIRLIKP-AWEZNQCLSA-N	209.248	3.330	30	40	BGEB	
O=C1/C(=C2\C=CCS2)CCc2ccccc21	16524683	OWHYNYWCZJGRSQ-OUKQBFOZSA-N	228.316	3.373	30	40	BGEB	
CCCCc1ccc(-c2cc(CC#N)n[nH]2)cc1	72220383	BAYOQGJXSDGLEV-UHFFFAOYSA-N	239.322	3.485	30	40	BGEB	
N#Cc1ccccc1-c1nc2ccccc2[nH]1	82287644	QDFTUAOALSHOGT-UHFFFAOYSA-N	219.247	3.102	30	40	BGEB	
CC(C)c1ocnc1COc1ccc(C#N)cc1	92250379	CNRISQREPONPKA-UHFFFAOYSA-N	242.278	3.249	30	40	BGEB	
N#Cc1cccc(OC(Cl)(Cl)Cl)c1	95215440	GUDXCRCSIUYNMP-UHFFFAOYSA-N	236.485	3.265	30	40	BGEB	
CCCC/C=C(\C)[C@@](C#N)(CC)C(=O)OC	1716504	ZWPHRSLOLKGUMA-STRFDMGBSA-N	223.316	3.216	30	40	BGEB	
O=C(/C=C\NCc1ccccc1)c1ccccc1	13406376	IVRRMSTXQCAAKY-QXMHVHEDSA-N	237.302	3.173	30	40	BGEB	
C[C@@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1	82609705	SYCYTDVODOGBBU-SNVBAGLBSA-N	246.310	3.144	30	40	BGEB	
Cc1cccc(-c2ccc(C#N)c(C)n2)c1	256051292	IOEDQWVSOLJHME-UHFFFAOYSA-N	208.264	3.237	30	40	BGEB	
CN(C)c1ccc(C#Cc2ccccc2)cc1	3101831	WBLCYYFORJVCJV-UHFFFAOYSA-N	221.303	3.152	30	40	BGEB	
CC1(C)CCC[C@@](C)(C#CCN2CCCCC2)O1	6668118	ZLSVQAFHAJFLQF-INIZCTEOSA-N	249.398	3.214	30	40	BGEB	
CC[N+](/C=C\C(=O)c1ccccc1)(CC)CC	33373985	UNNNNEQEEUNECI-SEYXRHQNSA-N	232.347	3.260	30	40	BGEB	
CO[C@H](C)c1c(C)oc2cc(C#N)c(C#N)cc12	78547647	JMQKCWHEACMDHL-MRVPVSSYSA-N	240.262	3.192	30	40	BGEB	
CCCCCCCCNCCN[C@H](C)CC	100167967	WNKJUDIWDNLYGQ-CQSZACIVSA-N	228.424	3.325	30	40	BGEB	
C(=N/c1ccccc1)\c1n[nH]nc1-c1ccccc1	5323875	VCKIXOUSMGGDEX-LFIBNONCSA-N	248.289	3.222	30	40	BGEB	
O=C(O)c1ccc(/C=N/c2ccc(F)cc2)cc1	60044377	QHKCPYGAFOJMEG-CXUHLZMHSA-N	243.237	3.275	30	40	BGEB	
C=C(C)Cc1cc2c(cc1OC(C)C)OCO2	1652145	TTWSJOZHEZYPPD-UHFFFAOYSA-N	234.295	3.321	30	40	BGEB	
CCC(=O)/C(C)=C\c1ccccc1OC	17104716	IPMMBAZCTJIBSX-KTKRTIGZSA-N	204.269	3.078	30	40	BGEB	
C=CCCc1csc([C@H](C)OCC)n1	90065605	PPNLWQDWYCYAEB-VIFPVBQESA-N	211.330	3.359	30	40	BGEB	
O/N=C(\Cl)c1c[nH]c2cc(Cl)ccc12	228914161	NWVFUKUVTFUEMC-LCYFTJDESA-N	229.066	3.196	30	40	BGEB	
CC(=O)/C(=N\Nc1ccccc1)c1ccccc1	15938372	JYTCWOBSHCAHAQ-BMRADRMJSA-N	238.290	3.092	30	40	BGEB	
O/N=C1\CCCc2c1ccc1ccccc21	18037908	ZKLJNIPOWCPKDZ-CCEZHUSRSA-N	211.264	3.354	30	40	BGEB	
CC1(C)/C(=N\O)[C@@]2(Br)CC[C@]1(C)C2	72207155	OIDCWCXNJVVNDG-GBKBBYRWSA-N	246.148	3.180	30	40	BGEB	
N#C[C@H](CNC1CCCCC1)c1ccccc1	3633192	YGSWGIPMLCTTNY-CQSZACIVSA-N	228.339	3.216	30	40	BGEB	
CCC[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N	20552506	GRSDCHAMJZLHBN-VIFPVBQESA-N	233.271	3.067	30	40	BGEB	
C=C(C)CN(CC)C(=O)c1ccc(F)c(F)c1	42706182	SXYFKCAITMFAJR-UHFFFAOYSA-N	239.265	3.003	30	40	BGEB	
CC(C)=CC(=O)c1cc(F)c(F)c(F)c1	117873268	RTQYXGMHBXBKLB-UHFFFAOYSA-N	214.186	3.253	30	40	BGEB	
N#CC(F)(F)c1ccc(F)cc1Cl	131733276	ZFYBNXNPNUDTQN-UHFFFAOYSA-N	205.566	3.094	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1ccsc1	620316750	GYCZNDGGDXTSPT-BETUJISGSA-N	247.363	3.000	30	40	BGEB	
N#Cc1cccnc1-c1cccc(-c2cc[nH]n2)c1	20868590	GBBFMHINAYDLLM-UHFFFAOYSA-N	246.273	3.010	30	40	BGEB	
Nc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1	40321600	DUDSFAUTFBXEHO-XCVCLJGOSA-N	241.265	3.304	30	40	BGEB	
C=C1[C@H](NC2=CC(=O)CCC2)C[C@H]2C[C@@H]1C2(C)C	3984455	OSJALPPAPSBYJJ-BYCMXARLSA-N	245.366	3.204	30	40	BGEB	
CC1(C)CCN(Cc2ccccc2)[C@H]1CC#N	4338065	UGBCOCYTKGKWNQ-AWEZNQCLSA-N	228.339	3.201	30	40	BGEB	
N#CC(C#N)/N=N/c1cc(Cl)ccc1Cl	12410351	SPFZHOYQGKCQMU-CCEZHUSRSA-N	239.065	3.493	30	40	BGEB	
CCOc1ccccc1/C=N\N1CCCCCC1	17354159	NWDMYZDYCGOYAZ-SSZFMOIBSA-N	246.354	3.295	30	40	BGEB	
CCCCNc1cc(Cl)ccc1C#N	36954561	ILZILIKSDMDGKK-UHFFFAOYSA-N	208.692	3.424	30	40	BGEB	
CC[C@H](Nc1ccc(C#N)cc1)C(C)C	37212107	WGCIIBHYINWPHY-ZDUSSCGKSA-N	202.301	3.405	30	40	BGEB	
N#Cc1c[nH]cc1-c1nc2ccccc2s1	72207393	LTHCCZFXFDWRHS-UHFFFAOYSA-N	225.276	3.163	30	40	BGEB	
Cc1cc(C#N)c(F)cc1C(F)(F)F	91252194	ITMYXYMYSSFKNP-UHFFFAOYSA-N	203.138	3.025	30	40	BGEB	
CCCCCCC[C@@H](N)c1cccnc1	107552801	ZGCNIQPBHSIQJU-CYBMUJFWSA-N	206.333	3.442	30	40	BGEB	
COc1ccccc1OCc1cccc(C#N)c1	19503835	UTHAXRFFRPVAAE-UHFFFAOYSA-N	239.274	3.146	30	40	BGEB	
FC(F)(F)C(F)(F)C(F)(F)Br	42834691	LANNRYWUUQMNPF-UHFFFAOYSA-N	248.923	3.172	30	40	BGEB	
CC(C)(C)C(=O)/C=C\c1cccc(C#N)c1	17197567	GHOBVKLZRWQDDP-FPLPWBNLSA-N	213.280	3.187	30	40	BGEB	
N#Cc1cc2ccccc2nc1N1CCCCC1	19801446	PFOAZVXPJXZUAT-UHFFFAOYSA-N	237.306	3.097	30	40	BGEB	
CCO/C=C/C(=O)c1ccc(C)cc1C	82556749	NNRMYTZWHCHTLQ-BQYQJAHWSA-N	204.269	3.036	30	40	BGEB	
C=CCc1ccc(Br)cc1OC	140369543	FLGYBOQYXQZFQZ-UHFFFAOYSA-N	227.101	3.186	30	40	BGEB	
O=c1[nH]c2ccccc2cc1/C=N/c1ccccc1	5026753	MOMZRRPAWPBCKB-GZTJUZNOSA-N	248.285	3.279	30	40	BGEB	
C=C(C)CSC(=S)NNc1ccccc1	5426849	MODAKPLKLVBSGB-UHFFFAOYSA-N	238.381	3.197	30	40	BGEB	
O=C[C@@H](c1ccccc1)c1ccc(F)cc1	85656902	BZRFHRRYTBCRSM-AWEZNQCLSA-N	214.239	3.157	30	40	BGEB	in-vitro
O=C1/C(=C/c2cccnc2)CCc2sccc21	96403346	VTXVVFIMHFPDRE-DHZHZOJOSA-N	241.315	3.356	30	40	BGEB	
CC(C)([C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@H]2O[C@@H]2C1	100061583	HVMHLMJYHBAOPL-YOVYLDAJSA-N	236.355	3.148	30	40	BGEB	
CO/N=C(\C)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	12350846	GFOPFLIRWQXMEB-MHPRJNMPSA-N	223.703	3.466	30	40	BGEB	
Cc1ccccc1/C=N/N=C\c1ccco1	12495462	OSCSBSPYOWVCBO-BMJMZVRVSA-N	212.252	3.041	30	40	BGEB	
Cc1cc(C)cc(/N=C2\NCCCS2)c1	17744482	PJPNWCRUSAIFLW-UHFFFAOYSA-N	220.341	3.017	30	40	BGEB	
O=C(/C=C\c1ccc(O)cc1)c1ccc(F)cc1	32264309	APSLSSPGSTXOJC-KMKOMSMNSA-N	242.249	3.427	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(C(C)C)cc1	95633081	OIKIFCXEZVKUBP-HNNXBMFYSA-N	216.324	3.323	30	40	BGEB	
O/N=C1/CCC[C@H]1Sc1nc2ccccc2o1	100934030	NYAYQVVYNBHMIS-RLIURORJSA-N	248.307	3.303	30	40	BGEB	
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1	3518703	HFZAYRKJYLYNBU-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
C/C(=N\Nc1ccccc1C)c1cccnc1	5417384	UGLONCRORZRLCR-FOWTUZBSSA-N	225.295	3.226	30	40	BGEB	
C=C1C[C@@]2(C[C@@H](C(C)C)CC[C@@H]2C)OC1=O	5706378	RCPRGCITNFDWOT-OBJOEFQTSA-N	222.328	3.321	30	40	BGEB	
Cc1ccc(C)n1-c1ccc(F)c(C#N)c1F	10336907	ZCVJDOFZNUTRRO-UHFFFAOYSA-N	232.233	3.244	30	40	BGEB	
Cc1ccc(Oc2cc(C#N)ccn2)cc1C	19505310	LZZRKQSETUOZRI-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	in-vitro
C[C@H](C#N)Sc1nccn1-c1cccc(F)c1	40024304	HRCIZYYWZOQVSK-SECBINFHSA-N	247.298	3.016	30	40	BGEB	
N#CC1(c2ccc(F)cc2F)CCCC1	75933838	KKGKPRKHCCWHPO-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	in-vitro
C[N+](C)(C)/N=C/c1c(Cl)cccc1Cl	255188214	IYUOQQDZKKIKQP-NTUHNPAUSA-N	232.134	3.034	30	40	BGEB	
CCC/N=C(\C)c1cc2ccccc2oc1=O	4262736	FZVWYMCYFBIELG-XNTDXEJSSA-N	229.279	3.012	30	40	BGEB	
O=C(/C=C/Nc1ccccc1F)c1ccco1	4690341	QPWDPUNDJHFXCC-BQYQJAHWSA-N	231.226	3.227	30	40	BGEB	
C=CC[C@@H](O)c1ccc(Br)cc1	8715501	CIQQVDRCWZVRLM-SNVBAGLBSA-N	227.101	3.059	30	40	BGEB	
O/N=C(\c1ccccn1)[C@H]1C[C@H]1c1ccccc1	13122001	LLTGJZQOEJPCRO-TWWIOWFMSA-N	238.290	3.064	30	40	BGEB	
C#Cc1cccc(NC(=O)N2CCCCCC2)c1	40526907	NPXYLNLLOPYCKT-UHFFFAOYSA-N	242.322	3.076	30	40	BGEB	
N#Cc1ccc(N(Cc2ccccc2)C2CC2)nc1	45026473	VKKNYEQIVJXEPK-UHFFFAOYSA-N	249.317	3.122	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1ccc(Cl)cc1	95631809	HIQNUHWDMIIEDF-LLVKDONJSA-N	238.714	3.091	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(C)cc1C	95633542	NUGKQPCQORIXNA-HNNXBMFYSA-N	216.324	3.206	30	40	BGEB	
CCCCCC/C=C1\SC(=O)N(C)C1=O	100165398	UGDUCKPOEPZGGT-HJWRWDBZSA-N	227.329	3.166	30	40	BGEB	
ClC1(Cl)[C@]23CC=CC[C@@]12C[C@H]1O[C@@H]1C3	100733819	ZNMPIKYJPNQSHC-IMSYWVGJSA-N	231.122	3.058	30	40	BGEB	
C=C[C@]12CCCC[C@@H]1C/C(=C(/O)OC)C(=O)C2	104278709	LKKIRWFJCSZMQZ-SKVFZAQBSA-N	236.311	3.128	30	40	BGEB	
CCOc1ccc(/C=[N+](\[O-])c2ccccc2)cc1	15022584	DCCPWPFCXCNGGS-VBKFSLOCSA-N	241.290	3.346	30	40	BGEB	
CC(=O)Nc1ccc(/N=C/c2ccc(C)o2)cc1	250880	FIJZBJOVESATID-OQLLNIDSSA-N	242.278	3.297	30	40	BGEB	
[O-]/[N+](=C\c1ccccc1)Cc1ccc(Cl)cc1	12959459	INXQSSLJFSDAJI-YBEGLDIGSA-N	245.709	3.469	30	40	BGEB	
C#Cc1cccc(NC(=O)c2ccc(CC)o2)c1	40082237	CUKKOIXJRNSFQW-UHFFFAOYSA-N	239.274	3.076	30	40	BGEB	
COc1c(C#N)cccc1Cc1ccccc1	57352766	SEFPUPMVQFWJAN-UHFFFAOYSA-N	223.275	3.158	30	40	BGEB	
CC1=CCC[C@@H](C)[C@@H]1CN(CCC#N)CCC#N	191110078	BSAPOTUEHQZDQS-HUUCEWRRSA-N	245.370	3.108	30	40	BGEB	
C=C(C)c1cccc(Br)c1[N+](=O)[O-]	616567943	ZJVQMFAJYOPVIW-UHFFFAOYSA-N	242.072	3.390	30	40	BGEB	
C#Cc1cc(C(F)(F)F)nc2ccc(F)cc12	685936961	FATKBIFDESXTAX-UHFFFAOYSA-N	239.171	3.374	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12	525655	CVUANYCQTOGILD-JLNYLFASSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
CC(=O)/C=C(\C)N1N=C(C)C[C@@H]1c1ccccc1	1509190	MDEVIPMYYLYMIU-HBIYDYFMSA-N	242.322	3.302	30	40	BGEB	
Cc1cccc(C(=O)Cc2cccc(C#N)c2)c1	1562868	FDFOYUIBDVLIBR-UHFFFAOYSA-N	235.286	3.292	30	40	BGEB	
Cc1ccc(N/C(=N\C#N)c2ccccc2)cc1	12378377	CBHNDEQGQCADIE-UHFFFAOYSA-N	235.290	3.335	30	40	BGEB	
CN(C)/C=N/c1ccc(OC(F)F)c(Cl)c1	12541315	DSRJJCPWHOCRME-MKMNVTDBSA-N	248.660	3.163	30	40	BGEB	
N#Cc1cnc2c(F)cc(F)cc2c1Cl	16697611	YBMVDEBNHCJNPP-UHFFFAOYSA-N	224.597	3.038	30	40	BGEB	in-vitro
Cc1ccc(C/N=C/c2ccccc2O)cc1	51315039	DSZFNPOGONTMCN-LFIBNONCSA-N	225.291	3.320	30	40	BGEB	
N#CC1(c2ccc(F)cc2Br)CC1	95642952	UHSWEUOZIZHHLA-UHFFFAOYSA-N	240.075	3.143	30	40	BGEB	
Cc1ccc(NCc2ccc(C#N)o2)c(C)c1	95965880	DNYPTVZRVKNHFC-UHFFFAOYSA-N	226.279	3.380	30	40	BGEB	
C=CCCC(=O)N1C[C@@H](C)[C@H]1c1ccccc1	96432160	FTFLBVZFZWFADL-DOMZBBRYSA-N	229.323	3.172	30	40	BGEB	
Cc1ccc(C#N)c(F)c1C(F)(F)F	98210865	DYBOBJDNRODHIR-UHFFFAOYSA-N	203.138	3.025	30	40	BGEB	
c1ccc2c(c1)[C@@H]1C[C@H]2[C@@]23O[C@@]12[C@@H]1CC[C@@H]3C1	101003363	GGSPSFJXXSUPBZ-UXTSJCJBSA-N	224.303	3.209	30	40	BGEB	
CCOC(=O)c1ccccc1C(=O)C=C(C)C	575361827	NABZKORYYNSIQC-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
O/N=C(/c1ccccc1)c1ccc2ncccc2c1	1722569	FWSGPTNGWZEQIG-VLGSPTGOSA-N	248.285	3.461	30	40	BGEB	
N#Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	9377069	RPLIGWOTSZDDJJ-BJMVGYQFSA-N	249.269	3.160	30	40	BGEB	
N#Cc1cccc(OCc2cccc(F)c2)c1	16399144	PIBMHLXEOSARLZ-UHFFFAOYSA-N	227.238	3.276	30	40	BGEB	
CCCC/N=C(/NCCCC)OCCCC	16989764	CKXFWERXMWPRCP-UHFFFAOYSA-N	228.380	3.349	30	40	BGEB	
O=C(/C=C\c1ccccc1)CCN1CCCCC1	17223437	IRIVAOPNLWPYHC-KTKRTIGZSA-N	243.350	3.145	30	40	BGEB	
CCc1nc(N)c(C#N)c(-c2ccccc2)c1C	19832449	HMLCRBMFKDYYFT-UHFFFAOYSA-N	237.306	3.073	30	40	BGEB	
CCCCCn1cc(C#C[Si](C)(C)C)cn1	216571737	KVQFFSXIJMZZNX-UHFFFAOYSA-N	234.419	3.302	30	40	BGEB	
C[C@@H](O)c1cccc(N/C=C/C(=O)C(C)(C)C)c1	409095594	ICLBVACUNFMTOV-ANYFNZRUSA-N	247.338	3.281	30	40	BGEB	
C(=N\Nc1ccncc1)\c1ccc2ccccc2n1	4706894	QROCOHBRYGCCIN-BOPFTXTBSA-N	248.289	3.076	30	40	BGEB	
Cc1ccc2oc(=O)c(C#N)c(C(C)C)c2c1	72220099	KLIVEYYZGHGQKH-UHFFFAOYSA-N	227.263	3.097	30	40	BGEB	
C=C[C@@H]1CCCC[N+]1(C)Cc1ccccc1	1576532	IYYLPKSHVVKNBT-AAFJCEBUSA-N	216.348	3.372	30	40	BGEB	
CCCCO/C(=C/C(=O)C(F)(F)F)CC	2525712	CQCDHDOIRRIQSO-BQYQJAHWSA-N	224.222	3.228	30	40	BGEB	
CCCCCCCCCC[C@H](O)C(=O)OC	2575037	NHEBEMJQYBPWNA-LBPRGKRZSA-N	230.348	3.051	30	40	BGEB	
C(=N/Nc1ccncc1)\c1c[nH]c2ccccc12	5800537	QDYKRIMHCSXOKX-LICLKQGHSA-N	236.278	3.009	30	40	BGEB	
Oc1ccccc1/C=N/Cc1ccc(F)cc1	57411767	WKOHSDFSVNCBLZ-MHWRWJLKSA-N	229.254	3.150	30	40	BGEB	
CC(C)(C)c1ccc(C#CCCCO)cc1	95631503	MEZODOGJGJCHQB-UHFFFAOYSA-N	216.324	3.108	30	40	BGEB	
C/C(=N/Cc1ccccc1)C(F)(F)F	100061762	MYVITOFBNPFGNU-ZSOIEALJSA-N	201.191	3.210	30	40	BGEB	
Cc1ccc(Sc2ccc(/C=N/O)cn2)cc1	100143831	XKHVJLPRNQUQJI-OQLLNIDSSA-N	244.319	3.349	30	40	BGEB	
CC1(C)OB([C@@]23CCCC[C@@H]2C3)OC1(C)C	1535405667	YNDOSKDENVKKLH-ZWNOBZJWSA-N	222.137	3.413	30	40	BGEB	
CCOc1cccc2c(Cl)c(C#N)cnc12	19511237	JNPSZYCMCVGDCH-UHFFFAOYSA-N	232.670	3.159	30	40	BGEB	
N#CCc1c[nH]c2cccc(C(F)(F)F)c12	26894191	RRYHCTXOPPVRMN-UHFFFAOYSA-N	224.185	3.253	30	40	BGEB	
Cc1cccc2cc(/C=N/O)c(Cl)nc12	36624766	SRISEHTWUFODRY-AWNIVKPZSA-N	220.659	3.005	30	40	BGEB	
C=C(Br)Cc1ccc(F)cc1F	71795251	UPFUHXXAARLEGU-UHFFFAOYSA-N	233.055	3.416	30	40	BGEB	
CCc1ccc(C#CCO[C@@H]2CCCCO2)cc1	95632184	XRSRTOBOZPKHNR-MRXNPFEDSA-N	244.334	3.144	30	40	BGEB	
Oc1ccc(/C=N\C2CCCCC2)cc1	100518882	QFQZDVSWJYYDOD-UVTDQMKNSA-N	203.285	3.144	30	40	BGEB	
Cc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C	4015325	SOJKQIOZPOBTSG-CXUHLZMHSA-N	223.279	3.254	30	40	BGEB	
C(=N\N=C/c1cccs1)\c1cccs1	5179853	XVTPWYOBMHEEBR-OXAWKVHCSA-N	220.322	3.263	30	40	BGEB	
C[C@](O)(CC#Cc1ccccc1)c1ccccc1	16576239	DTZSCFNFEVTIFS-KRWDZBQOSA-N	236.314	3.336	30	40	BGEB	
O=C(/C=C/c1ccc(O)cc1)c1ccsc1	65594799	DWAIJMAOAMTDPI-ZZXKWVIFSA-N	230.288	3.350	30	40	BGEB	
O=C[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	75422283	LARZEDJWFYFNHQ-IMTBSYHQSA-N	215.079	3.296	30	40	BGEB	
O=C(/C=C\c1ccc(Cl)cc1)[C@]12CCC[C@@H]1O2	106039324	HBAJHGLMERDARC-UIKBEFBESA-N	248.709	3.244	30	40	BGEB	
C#CC[C@](C)(O)c1ccc(Cl)c(Cl)c1	307349732	HASZMYVFHVFKHL-NSHDSACASA-N	229.106	3.224	30	40	BGEB	
C=CCCC(=O)c1ccc(OC)cc1Cl	308795989	GYQCRCDQZBDCEE-UHFFFAOYSA-N	224.687	3.498	30	40	BGEB	
Cc1cc(C)cc(NC2=CC(=O)CCC2)c1	1099712	QFFOUTMWJVYBSG-UHFFFAOYSA-N	215.296	3.352	30	40	BGEB	
C=C(Br)CCc1ccccc1C#N	2567490	BSSGDFZRWCQAER-UHFFFAOYSA-N	236.112	3.399	30	40	BGEB	
CN(Cc1ccsc1)Cc1cccc(C#N)c1	35123850	XBBGTOSYTJBWLB-UHFFFAOYSA-N	242.347	3.252	30	40	BGEB	
C=CCC[C@H](N[C@@H]1CCOC1)c1ccccc1	95983724	SXBCJLVCFWFEHH-CABCVRRESA-N	231.339	3.072	30	40	BGEB	
COc1cc2c(cc1C#N)[C@@H](C)CC(C)(C)N2C	223776483	UDOFGDHSIZQSDO-JTQLQIEISA-N	244.338	3.289	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N/Cc2ccccc2)c1	1233233	ZPDURWPOYTVCFA-RVDMUPIBSA-N	240.262	3.214	30	40	BGEB	
N#C[C@@H](CCc1ccncc1)c1ccccc1	1675485	GIUOYPFJKRTFLD-OAHLLOKOSA-N	222.291	3.322	30	40	BGEB	
C/C=N/Nc1nc(-c2ccccc2)cs1	4475396	QQIITRMPLBUEQW-SWGQDTFXSA-N	217.297	3.228	30	40	BGEB	
CN(C)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	37354808	KRBGSLXXXPPRDV-JTQLQIEISA-N	229.110	3.120	30	40	BGEB	
C=C(C)CN(CC)C(=O)c1c(F)cccc1F	58280906	DKNOCEWNEASFFQ-UHFFFAOYSA-N	239.265	3.003	30	40	BGEB	
CCN1/C(=C\C(=O)C2CC2)Sc2ccccc21	100199765	FTHYPCOAZDWXMR-NTEUORMPSA-N	245.347	3.439	30	40	BGEB	
COc1cccc2c1CCC1=CC(=O)CC[C@@]12C	3978388	VSZUGNOVOOTAQU-INIZCTEOSA-N	242.318	3.188	30	40	BGEB	biogenic,in-vitro
CCCCO/C(=C\C(=O)C(F)(F)F)CC	16125821	CQCDHDOIRRIQSO-FPLPWBNLSA-N	224.222	3.228	30	40	BGEB	
C/C(=N\N)c1ccc(-c2ccccc2)cc1	16978713	HDDXXLBVPQVLQK-LFIBNONCSA-N	210.280	3.036	30	40	BGEB	
C=C(Cl)CCc1cccc(OC)c1OC	43208782	LRVVNDZDQLAADR-UHFFFAOYSA-N	226.703	3.389	30	40	BGEB	
COc1c(C)cc(CC#N)cc1C(F)(F)F	98211539	HJNHSKCSBRLUAO-UHFFFAOYSA-N	229.201	3.089	30	40	BGEB	
CCCCCCCNCc1c(C)cnn1CC	256052964	PJXBIXIWYKASQK-UHFFFAOYSA-N	237.391	3.271	30	40	BGEB	
COc1ccc(/C=N/c2cccc(C#N)c2)cc1	65852	QSMLMKHMCNXWTP-GZTJUZNOSA-N	236.274	3.317	30	40	BGEB	
O=C(Cc1ccccc1)C1=CCCCC1	34611863	VWDGYDXJENYKIK-UHFFFAOYSA-N	200.281	3.299	30	40	BGEB	
N#Cc1cnc(-c2ccc(Cl)cc2)s1	82046679	XHMCFGBBLUCMJE-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	
O=C(/C=C(\O)c1ccccc1)c1ccccc1O	100069442	AOJIJXJCNKMEET-UVTDQMKNSA-N	240.258	3.174	30	40	BGEB	
N/N=C\c1cc2ccccc2c2ccccc12	4982885	XZZCPHNDVSXXST-YVLHZVERSA-N	220.275	3.286	30	40	BGEB	
CC(C)=C1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@H]2C	14450210	QGDQQZUIBMCIHH-DGFSRKRXSA-N	234.339	3.019	30	40	BGEB	biogenic
FC(F)(F)C(F)(F)C(F)(F)Cl	71617590	XXSZLFRJEKKBDJ-UHFFFAOYSA-N	204.472	3.016	30	40	BGEB	
N#Cc1cc(Cl)c(Cl)nc1C1CC1	96510654	JACXUHDZCZGYLS-UHFFFAOYSA-N	213.067	3.137	30	40	BGEB	
CCCc1c(N)cc(C#N)n1C1CCCC1	225853101	HVCZPINVBCNTMS-UHFFFAOYSA-N	217.316	3.010	30	40	BGEB	
Cc1nc(-c2ccccc2F)ccc1C#N	256055260	ZYOHAFBKVHJRTK-UHFFFAOYSA-N	212.227	3.068	30	40	BGEB	
O=C1CCC/C1=C/Nc1ccc(F)cc1F	409177245	FMUKNYSWTFNGSO-FPLPWBNLSA-N	223.222	3.014	30	40	BGEB	
N#CC1(Nc2ccccc2)CCCCC1	1570100	PLWMXJKEKOKJQU-UHFFFAOYSA-N	200.285	3.325	30	40	BGEB	in-vitro
Clc1ccccc1/C=N/N=C/c1ccco1	1709273	CNXJIVDSFZBVPF-VOMDNODZSA-N	232.670	3.386	30	40	BGEB	
CCc1nc(COc2ccccc2C#N)cs1	40489548	KIIRMPBJUXUZRY-UHFFFAOYSA-N	244.319	3.156	30	40	BGEB	
N#Cc1cc(C(F)(F)F)cc(Cl)c1F	91692981	XRFKGJGJYKZNMH-UHFFFAOYSA-N	223.556	3.370	30	40	BGEB	
COc1ccc(N/C=C2\CCC[C@@H](C)C2=O)cc1	409183103	RFLUAOKTBYEAJV-KPMWUXBGSA-N	245.322	3.380	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccccc2O)s1	46317	WGJVLYHOLSVWBQ-KPKJPENVSA-N	248.263	3.113	30	40	BGEB	
C#CCCCOC(=O)C12CC3CC(CC(C3)C1)C2	4615166	HXPUJVMEVLNDRG-UHFFFAOYSA-N	246.350	3.159	30	40	BGEB	
C=C1CC(C)(C)[C@@H](c2ccccc2)OC1=O	1557788	UNKRPXTYEKVFCV-GFCCVEGCSA-N	216.280	3.257	30	40	BGEB	
CC1CCC(N(C)C(=O)C2(C#N)CCCC2)CC1	44300207	WXHWJQRBMZBZKZ-UHFFFAOYSA-N	248.370	3.107	30	40	BGEB	
CC(C)(CO)/N=C/c1ccc(Cl)c(Cl)c1	18167407	RFRQXSMFWLPOHD-MKMNVTDBSA-N	246.137	3.183	30	40	BGEB	
C=C(C)CCc1cccc(OC(C)=O)c1	85650715	LPYKXEMCHBUJJK-UHFFFAOYSA-N	204.269	3.121	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(F)cc1C	95632335	MMHQMMCBBVFSRO-CQSZACIVSA-N	220.287	3.037	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(F)c(C)c1	95632353	ITATZFLTNGBHTL-AWEZNQCLSA-N	234.314	3.427	30	40	BGEB	
CCCCCCCCC(=O)CC1OCCO1	100605394	GBWDPPDXQSBBSN-UHFFFAOYSA-N	228.332	3.069	30	40	BGEB	
CCCOCC(F)(F)C(F)(F)C(F)(F)F	1083807947	GTORUKLKOSYETR-UHFFFAOYSA-N	242.134	3.246	30	40	BGEB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)O[C@]12C	298146	ONFJSBCJIDWQDS-KAOXEZKKSA-N	236.355	3.339	30	40	BGEB	
CCCCCCCCCCOS(C)(=O)=O	2522557	AGHOUEDRPDQZBI-UHFFFAOYSA-N	236.377	3.103	30	40	BGEB	
C=CC[C@H](O)c1ccc(Br)cc1	15441116	CIQQVDRCWZVRLM-JTQLQIEISA-N	227.101	3.059	30	40	BGEB	
CCO[C@H](C)OCC#Cc1ccc(C)cc1C	95633508	CYVOYEJUOQIRQM-AWEZNQCLSA-N	232.323	3.054	30	40	BGEB	
O=C(/C=C/c1cccs1)c1ccccc1O	4280784	KROMWFWQAIFUPA-BQYQJAHWSA-N	230.288	3.350	30	40	BGEB	
N#C[C@H](C(=O)O)C1(c2ccccc2)CCCCC1	6574888	HVKWHGWTODVXJE-CYBMUJFWSA-N	243.306	3.113	30	40	BGEB	
Oc1ccccc1/C=N\C1CCCCC1	16929735	QLWOGCDDZGSXDU-UVTDQMKNSA-N	203.285	3.144	30	40	BGEB	
CCN(CC)c1cccc2c1/C(=N/O)CCCC2	17220265	XWNMJJVSBZRJHZ-DTQAZKPQSA-N	246.354	3.438	30	40	BGEB	
C(=N/C/N=C/c1ccccc1)\c1ccccc1	17721102	VZUQRKDWHYSCLH-MAEUFBSDSA-N	222.291	3.182	30	40	BGEB	
C=C(C)C1(C(=O)O)[C@H]2CC[C@@H]1c1ccccc12	45028057	NLOZJNQTNWEEGC-NNQSOWQGSA-N	228.291	3.308	30	40	BGEB	
CC(C)(C)OC(=O)Oc1cccc(CC#N)c1	192149733	XYQSUHYRYORJID-UHFFFAOYSA-N	233.267	3.067	30	40	BGEB	
N#Cc1cccn1-c1ccccc1C(F)(F)F	223740193	XCDVNDLIFPQEQJ-UHFFFAOYSA-N	236.196	3.368	30	40	BGEB	
CCCCCCC[C@H]1OCC[C@@H](C)O1	1602689	AZUIOWXOJBTWPR-NEPJUHHUSA-N	200.322	3.498	30	40	BGEB	
O=C(/C=C/N1CCCCCC1)c1ccccc1	4265253	QJDNRYQBKUACLT-JLHYYAGUSA-N	229.323	3.259	30	40	BGEB	
Oc1ccccc1/C=N\c1ccc(F)c(F)c1	5287560	COUBGXKCKAYOFU-PXNMLYILSA-N	233.217	3.421	30	40	BGEB	
Nc1cccc(C#Cc2cc(F)cc(Cl)c2)c1	95633342	BTPADWNWGODIHE-UHFFFAOYSA-N	245.684	3.461	30	40	BGEB	
CS[C@@H]1CC[C@@H](NCC(C)(C)CCC#N)C1	95990107	NWQFMIKKEGXJLF-VXGBXAGGSA-N	240.416	3.190	30	40	BGEB	
O/N=C(/c1ccccc1)C1CCCCC1	104255929	GVDONFUHZNOGQH-YPKPFQOOSA-N	203.285	3.445	30	40	BGEB	
C=CC[C@H]1N[C@H]2C[C@@H](C)[C@@H]1c1ccccc12	226376735	WVEZEGUHXBTLMA-QPKOPYBWSA-N	213.324	3.399	30	40	BGEB	
Cn1cccc1/C=N/c1ccc(F)cc1F	409102811	FEJMTHACLVSFCD-OVCLIPMQSA-N	220.222	3.054	30	40	BGEB	
C[C@@H]1CCC/C(=C/c2ccccc2)C1=O	1651966	OOXAOPCNIYOINQ-COVOJHCQSA-N	200.281	3.459	30	40	BGEB	
O=C(C[C@@H]1O[C@@H]1c1ccccc1)c1ccccc1	1660019	FUDUKKLZSWAAEW-JKSUJKDBSA-N	238.286	3.400	30	40	BGEB	
C=CCNC(=O)c1ccc(OCCC(C)C)cc1	8561132	XMEWUEXPIGYTSJ-UHFFFAOYSA-N	247.338	3.027	30	40	BGEB	
N#Cc1ccc(-c2cccc(Cl)c2)o1	13746972	ZKQMMXARHJSGLH-UHFFFAOYSA-N	203.628	3.472	30	40	BGEB	
Cc1ccc(C)c(C(=O)/C=C/c2csnn2)c1	44025260	XDXRPIKTUXNJLI-AATRIKPKSA-N	244.319	3.051	30	40	BGEB	
CC(C)(C)[C@H](NCC#N)c1cccc(F)c1	95985795	QZLGCILSWQPETP-GFCCVEGCSA-N	220.291	3.026	30	40	BGEB	
C=CCC[C@@H](C)Nc1ccc([S@](C)=O)cc1	97113511	NZCOKQMXZYOBKV-BDJLRTHQSA-N	237.368	3.191	30	40	BGEB	
C(=N/c1nccs1)\c1c[nH]c2ccccc12	100034356	JUWMQHRMSUEMGG-OVCLIPMQSA-N	227.292	3.375	30	40	BGEB	
CCCCc1ccc(NC(=O)C2(C#N)CC2)cc1	126259530	FRNUBPIAWBJXCB-UHFFFAOYSA-N	242.322	3.271	30	40	BGEB	
Cc1ccc([C@@H]2O[C@H]2C(=O)c2ccccc2)cc1	1664213	PAAXZHAKZNCFBI-HOTGVXAUSA-N	238.286	3.318	30	40	BGEB	
CCC/C(C)=N/N(C)C(=S)c1ccccc1	5417152	LTTCLBRMXMUKDZ-SDNWHVSQSA-N	234.368	3.470	30	40	BGEB	
O=C(/C=C/c1ccncc1)c1ccc(F)cc1	32015314	GCHMFUCYXARTNX-LZCJLJQNSA-N	227.238	3.117	30	40	BGEB	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)C2(C)C	85648406	FRMCCTDTYSRUBE-ARUSPNSKSA-N	220.356	3.386	30	40	BGEB	endogenous,in-man
C=C1C[C@@]2(C[C@H](C(C)C)CC[C@@H]2C)OC1=O	5706380	RCPRGCITNFDWOT-SCRDCRAPSA-N	222.328	3.321	30	40	BGEB	
C=C(C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	72208052	NMDCYCAIDDSETO-NSHDSACASA-N	225.332	3.210	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccccc2)c1O	240743	INLFWHLZZKENEJ-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
COc1ccc(OC)c(/C=C\C(=O)C(C)(C)C)c1	5810648	DSNCWEGRIPVGQD-TWGQIWQCSA-N	248.322	3.332	30	40	BGEB	
CCCC/N=C/c1cc2ccccc2nc1O	9452119	WNDSUVYNUBXLJK-XNTDXEJSSA-N	228.295	3.159	30	40	BGEB	
Cc1ccc(Nc2ccc(N)cc2C#N)cc1	20135078	DCWLDXPYLLOINF-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
COc1ccccc1C1(C#N)CCCC1	34940482	LKNOXTVAKREZET-UHFFFAOYSA-N	201.269	3.031	30	40	BGEB	
CCN(CC)CC#Cc1cccc(Cl)c1C	95631593	SIJFBSNAMPGFEA-UHFFFAOYSA-N	235.758	3.342	30	40	BGEB	
COc1ccc(/N=C\c2ccccc2O)cc1	100361117	CLPLWYCYULVJFH-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
CCCOc1ccc([C@@](C)(C#N)CC#N)cc1	2271025	PSBJTENCDSHYLO-CQSZACIVSA-N	228.295	3.170	30	40	BGEB	
CC1=C2CC(C)(C)CC(=O)[C@]2(C)CCC1=O	5757555	INSMWTOXPYWLCT-CQSZACIVSA-N	220.312	3.061	30	40	BGEB	
C#CCN(C)[C@@H](C)Cc1ccc(N=[N+]=[N-])cc1	22049508	SADKAPHQXBJOKD-NSHDSACASA-N	228.299	3.124	30	40	BGEB	in-vitro
CC(C)c1ccc(-c2cc(CC#N)n[nH]2)cc1	72220380	LVSZAICMNWRSDN-UHFFFAOYSA-N	225.295	3.266	30	40	BGEB	
CC(C)(Cl)C#Cc1ccc(F)c(F)c1	95631856	SZJSDPOFHUNRIX-UHFFFAOYSA-N	214.642	3.334	30	40	BGEB	
C[C@@H](NCC#N)c1c(Cl)ccc(F)c1Cl	96490956	KIVHYFKJYCNATE-ZCFIWIBFSA-N	247.100	3.307	30	40	BGEB	
CC[C@H](NCCCC#N)c1ccc(F)cc1F	96491952	HRZJPRDTJABBJA-ZDUSSCGKSA-N	238.281	3.309	30	40	BGEB	
COc1ccc(/C=N\c2cccc(O)c2)cc1	100405333	LASMZOJEXNCAOL-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
C=C1[C@@H](OC(=O)c2ccccc2)[C@@H]2CC[C@@H]1C2	100697152	CHSDHLQESNINLW-MGPQQGTHSA-N	228.291	3.198	30	40	BGEB	
O/N=C(\c1ccncc1)c1cccc2ccccc12	104127254	RYVUEOWXIAQODT-FBMGVBCBSA-N	248.285	3.461	30	40	BGEB	
CCCCCCCCn1ccc([N+](=O)[O-])n1	100412137	IJTZINFKLCVVAK-UHFFFAOYSA-N	225.292	3.152	30	40	BGEB	
COc1cc(C(=O)C=C(C)C)ccc1Cl	234811799	OWIILPNZRZFFER-UHFFFAOYSA-N	224.687	3.498	30	40	BGEB	
Cc1oc(/N=C/c2ccc(C#N)cc2)c(C#N)c1C	276392	ZYDKZRDRNWENBD-GIJQJNRQSA-N	249.273	3.390	30	40	BGEB	
C=CCNC(=O)Nc1ccccc1SCC	47856161	QLJQGDHYFRLWNP-UHFFFAOYSA-N	236.340	3.106	30	40	BGEB	
C=C(COc1cccc(Cl)c1Cl)C(=O)O	69906936	OKXPLKAPSGYLKR-UHFFFAOYSA-N	247.077	3.013	30	40	BGEB	
C#CCC[C@H](CC)OC(=O)/C=C/c1ccco1	84727798	IQUSEWPCBQFEND-VMPCVLLUSA-N	232.279	3.028	30	40	BGEB	
N#Cc1ccc(N[C@@H]2CCc3ccccc32)cn1	195535263	PNEOBNARHSJCON-OAHLLOKOSA-N	235.290	3.053	30	40	BGEB	
Cc1cc(Cl)ccc1-n1cccc1C#N	223725402	BCWFAYSWMFFYNQ-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
CCCCCCCC[C@@H]1OC[C@H](C)O1	1584048	AGNUIQKIUPCFET-NWDGAFQWSA-N	200.322	3.498	30	40	BGEB	endogenous,in-man
Cc1ccc(/C=N/c2ccccc2O)o1	20130104	CIGQPLCXRVHUMC-MDWZMJQESA-N	201.225	3.044	30	40	BGEB	
O=C(C1=C[C@@H]2CCCC[C@@H]2O1)c1ccccc1	32109957	DTRVQYCLFZTCIV-STQMWFEESA-N	228.291	3.342	30	40	BGEB	
O=C1/C(=C\c2ccc(Cl)cc2)Cn2cccc21	96941979	RXKOKUJPICTVAM-FLIBITNWSA-N	243.693	3.421	30	40	BGEB	
Cc1cc(C#N)c(C)n1C1CCCCC1	217926394	WFGOTVSSTZRTRZ-UHFFFAOYSA-N	202.301	3.482	30	40	BGEB	
N#Cc1ccc2ccccc2c1Br	71256574	KNYICIQRDGHINZ-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
C[C@H](Sc1nccnc1C#N)c1cccs1	77995351	JZDXJQRHFXMTSL-QMMMGPOBSA-N	247.348	3.263	30	40	BGEB	
O=C(/C=C\c1ccco1)c1cc(F)ccc1O	95934615	MHKPYZMVWULMGR-XQRVVYSFSA-N	232.210	3.020	30	40	BGEB	
C=CCC[C@H](C)N[C@H](C)c1nc(C)cs1	97374491	CBHRHLYAUBPYFV-GXSJLCMTSA-N	224.373	3.457	30	40	BGEB	
C=CC1OCC2(CO1)[C@@H](C)CC(C)=C[C@H]2C	238608	ZVPWCBCLANWHRI-KBHBFKLGSA-N	222.328	3.154	30	40	BGEB	biogenic
CC(C)=NSc1ccccc1[N+](=O)[O-]	5555061	CALYUGSKEAEQJH-UHFFFAOYSA-N	210.258	3.083	30	40	BGEB	
CCCC/C(=N\O)c1cc(OCC)ccc1O	16637463	CLQUVSAKRAXKTK-WYMLVPIESA-N	237.299	3.159	30	40	BGEB	
C#Cc1cccc(NC(=O)NCCCCCC)c1	43986346	DWRSIIWVQCJMGQ-UHFFFAOYSA-N	244.338	3.370	30	40	BGEB	
C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1	169984044	VNYHYPMNRXFAAP-NSHDSACASA-N	232.132	3.422	30	40	BGEB	
CC[C@@H](C#N)Sc1ccc(OC)c(OC)c1	195571506	WGCYMSIQFBSIOY-VIFPVBQESA-N	237.324	3.098	30	40	BGEB	
C=CC[C@H]1C2=Cc3ccccc3C[C@H]2C[N+]1(C)C	1322328	QEKZATWGRSVZMZ-RDJZCZTQSA-N	240.370	3.277	30	40	BGEB	
COc1cccc(/C=C/C(=O)C(C)(C)C)c1	1624841	VYVFVGZXQUUPGE-CMDGGOBGSA-N	218.296	3.324	30	40	BGEB	
CC(C)=NNc1cc(Cl)c(C)cc1[N+](=O)[O-]	40541564	UMVMNKMHTBAUJO-UHFFFAOYSA-N	241.678	3.364	30	40	BGEB	
CC1=CC(C)(C)N(C)c2cc(F)c(C#N)cc21	223792482	FLXPBQWYHMLBDN-UHFFFAOYSA-N	230.286	3.329	30	40	BGEB	
CCC[C@H](C)C(=O)c1ccccc1C#N	308841017	YUBQPQBCMDCPGI-JTQLQIEISA-N	201.269	3.177	30	40	BGEB	
N#Cc1ccc(C(=O)Cc2cccs2)cc1F	575361988	ZFXDBELHLAMTHT-UHFFFAOYSA-N	245.278	3.184	30	40	BGEB	
C[C@@H]1CN(C)[C@@H](C)C[C@H]1/C=N/Cc1ccccc1	4785686	HVZOFNAOZVRNQQ-KVSZQYDPSA-N	244.382	3.234	30	40	BGEB	
C/C(=N\Oc1cccc(F)n1)c1ccccc1	5184424	KBFTYKOVIIJCRK-MHWRWJLKSA-N	230.242	3.024	30	40	BGEB	
C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1CNCc1ccco1	12658189	QFRCDAQAQCMDPU-AEGPPILISA-N	249.354	3.129	30	40	BGEB	biogenic
O/N=C\c1ccccc1SC(F)(F)F	98210542	QMVQUWFRXJRUQH-XGICHPGQSA-N	221.203	3.107	30	40	BGEB	
CC1(C)OC12[C@@H]1CC[C@@H]2c2ccccc21	101049697	OQKCVKUZIUECCZ-VXGBXAGGSA-N	200.281	3.209	30	40	BGEB	
CCCCCCCCCOC[C@@H]1COC(=O)O1	169797543	RBDMCSFOFDBRED-GFCCVEGCSA-N	244.331	3.289	30	40	BGEB	
N#Cc1c(Cl)nsc1-c1cccc(F)c1	165288	AORMCPNVGQGESG-UHFFFAOYSA-N	238.674	3.474	30	40	BGEB	
Cc1ccccc1C=C1C(=O)c2ccccc2C1=O	500113	KEMRBDBMXCRMAD-UHFFFAOYSA-N	248.281	3.458	30	40	BGEB	
CC(=O)C(CCC#N)(CCC#N)c1ccccc1	1676219	DSSSILUHCSFGGI-UHFFFAOYSA-N	240.306	3.121	30	40	BGEB	
N#Cc1cc2cc(Br)ccc2o1	20390036	SBGMVGYYYFGZJF-UHFFFAOYSA-N	222.041	3.067	30	40	BGEB	
Cc1ccc([C@H](C#N)c2ccccn2)cc1	32012018	ZJMQFWHOVNOGNW-ZDUSSCGKSA-N	208.264	3.046	30	40	BGEB	
Cc1cccc(Nc2ccc(C#N)cc2N)c1	35674612	YXVMTFBGKLTUFX-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
Cc1cc(Cl)c2cc(C#N)ccc2n1	52513997	ABVWWWVBGUDBNT-UHFFFAOYSA-N	202.644	3.068	30	40	BGEB	
Cc1ccc2cc(CCCC#N)cnc2c1	256049615	AQTMZGBHXFKWCO-UHFFFAOYSA-N	210.280	3.390	30	40	BGEB	
C=C(C)C(=O)c1cc(C(F)(F)F)ccc1OC	575242726	FEDNGZTZGPPHNJ-UHFFFAOYSA-N	244.212	3.473	30	40	BGEB	
N#CCc1cccc(SC(F)(F)F)c1	2560242	KAWIEADJQRWSEU-UHFFFAOYSA-N	217.215	3.365	30	40	BGEB	in-vitro
FC1(F)CCC(F)(F)C(F)(F)C1(F)F	59305602	WLAYYZWRSCELHE-UHFFFAOYSA-N	228.082	3.321	30	40	BGEB	
c1ccc2c(c1)[C@@H]1C[C@H]2[C@]23O[C@]12[C@@H]1CC[C@@H]3C1	101003362	GGSPSFJXXSUPBZ-JFZYPHEXSA-N	224.303	3.209	30	40	BGEB	
O=C1C(O)=C/C(=N/c2ccccc2)c2ccccc21	104249754	RIOBLQWQWLZWFB-VKAVYKQESA-N	249.269	3.446	30	40	BGEB	
CO[C@@H](CC=O)C[C@@H](C)CC(C)(C)C	1693471	BRXQMVFROPUYQR-MNOVXSKESA-N	200.322	3.053	30	40	BGEB	
C=C(Br)Cc1ccc(C#N)cc1	2567489	VYLJXFRHNXADQN-UHFFFAOYSA-N	222.085	3.009	30	40	BGEB	
COc1ccccc1/C=N/Nc1ccccc1	5361788	DRTOXVMLDGORBL-RVDMUPIBSA-N	226.279	3.141	30	40	BGEB	
O/N=C1/CCCCCC[C@@H]1NC1CCCCC1	5374647	FDQHAQBAALSQRH-YXNALHSASA-N	238.375	3.462	30	40	BGEB	
CC(C)(O)C#Cc1ccc(Cl)c(Cl)c1	22203194	ZADDGFISRVCXKG-UHFFFAOYSA-N	229.106	3.116	30	40	BGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/N1CCCCC1	39738186	CEZIPIPZKBOEKO-MALWUUPHSA-N	247.382	3.381	30	40	BGEB	
N#Cc1cccc(Oc2ccc(Cl)cc2)n1	74941289	XFMUDOIBPSZDKY-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	in-vitro
C=C(C)C(=O)c1ccccc1OC(F)(F)F	95917458	VPISCTGMYYOBBR-UHFFFAOYSA-N	230.185	3.344	30	40	BGEB	
C(=N\c1ccncc1)\c1c[nH]c2ccccc12	104181986	QVQQXQSTMQBSES-SXGWCWSVSA-N	221.263	3.314	30	40	BGEB	
N#Cc1ccc(C(=O)C2CCCCC2)cc1	2514397	PJPMXOBAIYBRRR-UHFFFAOYSA-N	213.280	3.321	30	40	BGEB	
CCCCCCCCCCCCNCCO	38158620	HCYSJBICYOIBLS-UHFFFAOYSA-N	229.408	3.489	30	40	BGEB	
C=CCSc1nc2c(cc1C#N)C[C@@H](C)CC2	39326202	MRERSAPGTQMIEW-JTQLQIEISA-N	244.363	3.356	30	40	BGEB	
C=CC[C@H](N)c1ccc(C(F)(F)F)cc1	44138967	XDXBTVVTMUEYAB-JTQLQIEISA-N	215.218	3.281	30	40	BGEB	
Fc1cc(F)cc(C#Cc2ccccc2)c1	95631886	XOPCUOURYFQIIB-UHFFFAOYSA-N	214.214	3.365	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ccncc1Cl	664571024	CRQCWBBCFYIGCW-PHIMTYICSA-N	234.730	3.422	30	40	BGEB	
Oc1cccc(/C=N/Nc2ccc(F)cc2F)c1	4919954	HOVHQEIEPRFOME-LZYBPNLTSA-N	248.232	3.116	30	40	BGEB	
C#Cc1cccc(NC(=O)c2cccc(F)c2)c1	22761106	DQSMGKNKMKFBGC-UHFFFAOYSA-N	239.249	3.059	30	40	BGEB	
Cc1cc(C)cc(C#CC2(O)CCCCC2)c1	95633031	ZBALWMGGOOEPOF-UHFFFAOYSA-N	228.335	3.350	30	40	BGEB	
N#Cc1ccccc1C(=O)/C=C/c1ccccc1	194587350	VGJOIFSRFVTGBK-ZHACJKMWSA-N	233.270	3.454	30	40	BGEB	
O=C(/C=C/c1ccc(F)cc1)c1ccco1	4079540	UOTJEGJNRAMYKS-VMPITWQZSA-N	216.211	3.315	30	40	BGEB	
C=CCSc1nc(-c2ccc(C)cc2)n[nH]1	5868142	FRJGNGVKUVZOJG-UHFFFAOYSA-N	231.324	3.058	30	40	BGEB	
CN(/C=C1/CCCCC1=O)c1ccccc1	17121354	XOEQGJMQQDRXCB-QXMHVHEDSA-N	215.296	3.150	30	40	BGEB	
N#Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1	37986961	JAFQJTOXYUBTIE-UHFFFAOYSA-N	240.218	3.259	30	40	BGEB	
CC(=O)Nc1cccc(CSCCCC#N)c1	190933057	NSKKKUFWCQVPRH-UHFFFAOYSA-N	248.351	3.182	30	40	BGEB	
CCCn1c(CC#N)nc2cccc(Cl)c21	225294946	RQLGHDUPHHMFJY-UHFFFAOYSA-N	233.702	3.166	30	40	BGEB	
C=C1CN(CCc2ccccc2)C(=S)S1	1608077	SNTGUFJKGFZXDF-UHFFFAOYSA-N	235.377	3.077	30	40	BGEB	
CC(=O)C1=Cc2cc(Cl)cc(C)c2OC1	34304373	GPYOAUZYSFQVHK-UHFFFAOYSA-N	222.671	3.013	30	40	BGEB	
CC(C)(CCC#N)CNc1ccc(CC#N)cc1	97115667	ZGOPPROIDANKDS-UHFFFAOYSA-N	241.338	3.495	30	40	BGEB	
C/C(Cl)=N/OC(=O)N[C@H](C)c1ccccc1	100228581	XOIGLRDHUROAOV-IDMFDRNVSA-N	240.690	3.046	30	40	BGEB	
CC(C)CCNC1=CC(=O)C[C@H](c2ccco2)C1	4566727	HDQZLUUKSPWBDT-GFCCVEGCSA-N	247.338	3.246	30	40	BGEB	
COC(C)(C)CCC[C@@H](C)/C(C)=N/O	4859843	MTCKHFGFXQVTKC-UUOLZROSSA-N	201.310	3.068	30	40	BGEB	
Oc1ccccc1/C=N\c1ccccc1S	8649686	RCDKQPLQNRHCGH-ZROIWOOFSA-N	229.304	3.432	30	40	BGEB	
Cc1cc(C)c2ncc(C#N)c(Cl)c2c1	16697592	FTZUDIXIHZJVPM-UHFFFAOYSA-N	216.671	3.377	30	40	BGEB	in-vitro
CN(C)c1ccc(/C=C2/CCCCC2=O)cc1	31719253	YWWIHHSFVKZDAO-QBFSEMIESA-N	229.323	3.279	30	40	BGEB	
C=CCC1(NC(=O)OC(C)(C)C)CCCC1	72481976	BPSNBBVBXMCHCA-UHFFFAOYSA-N	225.332	3.400	30	40	BGEB	
N#CCCCc1ccccc1Br	95348188	FPZQJVZMZMHOGC-UHFFFAOYSA-N	224.101	3.295	30	40	BGEB	in-vitro
C[C@@H](O)CC#Cc1ccc(C(C)(C)C)cc1	95631506	GNWIXVDDHKQVBK-GFCCVEGCSA-N	216.324	3.107	30	40	BGEB	
CCCCCn1c(C#N)cc(N)c1CC(C)C	225852850	LBAYEVCGYJMSHN-UHFFFAOYSA-N	233.359	3.331	30	40	BGEB	
CCCCCCCCNc1ncnc2n[nH]cc12	1577365	ASPPEEBPWWXYPQ-UHFFFAOYSA-N	247.346	3.125	30	40	BGEB	
CCCCCCC[C@@]1(C)OC[C@H](C)O1	1689263	AEGTXRAMXBTODF-RYUDHWBXSA-N	200.322	3.498	30	40	BGEB	biogenic
N#Cc1ccc(N2CCc3ccccc32)cc1	19867661	SALSLLJXWRBVAS-UHFFFAOYSA-N	220.275	3.252	30	40	BGEB	
Cc1ccc(N/C=C/C(=O)C(F)(F)F)c(C)c1	2566977	DYYPRWHLAFTXSZ-AATRIKPKSA-N	243.228	3.360	30	40	BGEB	
Fc1ccc(/C=N/Nc2ccccc2)cc1F	4921047	KNPIOSWPEQOXAE-CXUHLZMHSA-N	232.233	3.411	30	40	BGEB	
N#C[C@@H](C(=O)c1ccsc1)c1ccccc1	36930398	OGBQTTVGAYEJQA-GFCCVEGCSA-N	227.288	3.238	30	40	BGEB	
COc1ccccc1Sc1ccc(C#N)cn1	41030557	AKMCILRRWHNDQP-UHFFFAOYSA-N	242.303	3.113	30	40	BGEB	
C=CCc1cccc(OC(F)(F)F)c1	95631353	MXIQPJTULPSTCH-UHFFFAOYSA-N	202.175	3.314	30	40	BGEB	
CC(F)(F)OCC(F)(F)[C@@H](F)C(F)(F)F	103537960	XBOFUAWDQDNULY-GSVOUGTGSA-N	246.097	3.151	30	40	BGEB	
CC(=NO)c1ccc(Cl)cc1Cl	252370127	SIHFUCIFLOLJFU-UHFFFAOYSA-N	204.056	3.192	30	40	BGEB	
COc1ccc(N/C=C2\CCC[C@H](C)C2=O)cc1	409183105	RFLUAOKTBYEAJV-OCUQMRJBSA-N	245.322	3.380	30	40	BGEB	
Cc1sc2ncnc(S[C@@H](C)C#N)c2c1C	3495389	YVKGJFUJHUORHU-LURJTMIESA-N	249.364	3.312	30	40	BGEB	
C=CCSC(=S)c1cc2c([nH]1)CCCC2	4893010	ZWAIBAMLGVLADO-UHFFFAOYSA-N	237.393	3.488	30	40	BGEB	
C=C(Br)Cc1ccc(OC)c(F)c1	15441282	MBXPBAKQMGYZFM-UHFFFAOYSA-N	245.091	3.285	30	40	BGEB	
CCCC[C@H](/C=C(/C(C)=O)C(=O)OCC)CC	17162221	INKBTEAQIGYSOC-YGYTWAPGSA-N	240.343	3.281	30	40	BGEB	
N#Cc1cccc(NCc2ccccc2)c1	19922368	GNFZZPRXDCHSIC-UHFFFAOYSA-N	208.264	3.170	30	40	BGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(F)cc1	95632471	OGATVVRSGDWOEY-DOMZBBRYSA-N	234.314	3.364	30	40	BGEB	
Cc1ccc(C#CC2(O)CCCCC2)cc1F	95633683	SXCFLMJGTLYGOD-UHFFFAOYSA-N	232.298	3.181	30	40	BGEB	
N#Cc1c(-c2cccc(F)c2)ccnc1S	96529800	ZDLWRVOKSPUKQT-UHFFFAOYSA-N	230.267	3.048	30	40	BGEB	
CSC(=Nc1cccc([N+](=O)[O-])c1)SC	3171026	BJEJTQFAZBEING-UHFFFAOYSA-N	242.325	3.308	30	40	BGEB	
N#Cc1ccc(Cl)cc1-n1cccc1	4054781	WEBZIYOWVQVKPK-UHFFFAOYSA-N	202.644	3.002	30	40	BGEB	
O=C1/C(=C\c2ccccn2)CCc2ccccc21	5934749	ZXFHIHFMBOWHPB-QBFSEMIESA-N	235.286	3.294	30	40	BGEB	
CC(C)(C)SCC(=O)Nc1cccc(C#N)c1	10030236	MRSWWDWRIZMYNC-UHFFFAOYSA-N	248.351	3.028	30	40	BGEB	
COc1ccc(/C=N\Nc2ccccc2)cc1	31425434	IZUQZLGWRCYWCB-PTNGSMBKSA-N	226.279	3.141	30	40	BGEB	
N#Cc1cc(Cl)c(C2CC2)nc1Cl	32911359	RSJNNKDEFYGNAR-UHFFFAOYSA-N	213.067	3.137	30	40	BGEB	
C=CCOc1ccc(C(C)(C)C)cc1C=O	66153119	RHSKMZNRXBGRHB-UHFFFAOYSA-N	218.296	3.361	30	40	BGEB	
OC1(C#Cc2ccc(Cl)cc2)CCCCC1	95631802	QFUJVHJZOLGKER-UHFFFAOYSA-N	234.726	3.387	30	40	BGEB	
N#Cc1c(-c2ccc(F)cc2)ccnc1S	96529802	LTTGCDMXBCGTTK-UHFFFAOYSA-N	230.267	3.048	30	40	BGEB	
CCCCCc1c(N)cc(C#N)n1CCCC	225851941	PQQGCEHQPKEDRB-UHFFFAOYSA-N	233.359	3.475	30	40	BGEB	
N#Cc1cc(C2CC2)cc(C(F)(F)F)c1	1857793500	AKAWMTBSHDDROI-UHFFFAOYSA-N	211.186	3.454	30	40	BGEB	
N#Cc1ccccc1NC(=O)/C=C/c1ccccc1	134212	KEZKCEUPWHCJOV-ZHACJKMWSA-N	248.285	3.210	30	40	BGEB	biogenic
C(=N/Nc1ccc2ccccc2n1)\c1cccnc1	5614737	WQVDCAKIFJCHGA-GZTJUZNOSA-N	248.289	3.076	30	40	BGEB	
C/C=C(\CCC)[C@](C#N)(CC)C(=O)OCC	16929825	JEFKVMBESBTDQR-ASJRZHAZSA-N	223.316	3.216	30	40	BGEB	
Cc1ccccc1[C@@H](C)Nc1ncccc1C#N	44298032	LNRKLBVJWILEQT-GFCCVEGCSA-N	237.306	3.435	30	40	BGEB	
N#CC1(COc2ccc(Cl)cc2)CCC1	85390387	OYGIVDZYRSJBDV-UHFFFAOYSA-N	221.687	3.413	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C\c2ccccc2O)c1	86053388	LEPWMCBGSMIEGT-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
N#Cc1cc(Cl)c(Cl)c(Cl)c1C#N	144938507	DXMQUVWLACLMGL-UHFFFAOYSA-N	231.469	3.390	30	40	BGEB	
CCCCCCC[C@H](NN)c1ccc(O)cc1	199537287	ZURPYKXFCVWQRV-AWEZNQCLSA-N	236.359	3.257	30	40	BGEB	
CC(=O)/C=C/C=C/CCCCCCC(=O)O	1775964273	ZTTWVNXIWBBGQV-ONNLMXTPSA-N	224.300	3.113	30	40	BGEB	biogenic,in-vitro
Cc1ccc(-n2c(C)cc(CC#N)c2C)cc1	3888865	OMOHSRIDEFLEOH-UHFFFAOYSA-N	224.307	3.469	30	40	BGEB	
C/C=C/[C@](F)(OC(F)(F)F)C(F)(F)F	16159261	IBROQGCPQVGHHN-ZPYNKGFJSA-N	226.091	3.327	30	40	BGEB	
CCN(CC)/C(=N\C(C)C)c1ccccc1	17122818	GNLOTOGICPEUIF-PFONDFGASA-N	218.344	3.183	30	40	BGEB	
CC1(C)Cc2cc(CC#N)cc(Cl)c2O1	95863139	JCMMQOYEWSTLQI-UHFFFAOYSA-N	221.687	3.120	30	40	BGEB	in-vitro
O=C1CCCC/C1=C/Nc1cccc([N+](=O)[O-])c1	409087633	JFTYYIPIKRFXCK-KTKRTIGZSA-N	246.266	3.034	30	40	BGEB	
Oc1c(Cl)cc(Cl)cc1/C=N/C1CC1	6508360	OPBQUDMOLNAFGH-WLRTZDKTSA-N	230.094	3.280	30	40	BGEB	
C/C=C\C(F)(F)C(F)(F)C(F)(F)F	77045823	HVOUHYGSLBPLGT-IHWYPQMZSA-N	210.092	3.395	30	40	BGEB	
C[C@H]1C[C@H]1[C@H](NCC#N)c1ccc(Cl)cc1	96493190	RUELVKBUYXOLSS-ZWKOPEQDSA-N	234.730	3.150	30	40	BGEB	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2	100127471	VRLDCDMBIUQHOT-SECBINFHSA-N	226.279	3.068	30	40	BGEB	
O=C1C=C(Sc2ccccc2)CCC1	5485632	FLVCHPNSGFNWRI-UHFFFAOYSA-N	204.294	3.416	30	40	BGEB	
O/N=C(\c1ccccc1)C1CCCCC1	6514095	GVDONFUHZNOGQH-BUHFOSPRSA-N	203.285	3.445	30	40	BGEB	
CC/C(=N\Nc1ccccn1)c1ccc(F)cc1	6592760	SCZWAHOLSYPVPN-GHRIWEEISA-N	243.285	3.447	30	40	BGEB	
N#Cc1ccc(F)c(CSc2ccccn2)c1	19847636	YBQHOQMDFWBVNP-UHFFFAOYSA-N	244.294	3.385	30	40	BGEB	
CC(=O)/C=C\c1cccc(C(F)(F)F)c1	31429586	WIFIQCQDQCBMCM-WAYWQWQTSA-N	214.186	3.308	30	40	BGEB	
CN(Cc1ccccc1F)c1cccc(C#N)c1	58441004	CFASALSHCJNFAI-UHFFFAOYSA-N	240.281	3.334	30	40	BGEB	
Cc1cc(C#CC2(O)CCCCC2)ccc1F	95632337	UGKGXNJBPRABGI-UHFFFAOYSA-N	232.298	3.181	30	40	BGEB	
C=C(C)C(=O)c1ccc(Br)c(F)c1	169190706	IJMGRBCOOUOCKZ-UHFFFAOYSA-N	243.075	3.347	30	40	BGEB	
COc1ccc(C=Nc2ccc(OC)cc2)cc1	254850388	ZDOHZYPZEUJYKN-UHFFFAOYSA-N	241.290	3.454	30	40	BGEB	
C=CCCCNC(=O)c1sccc1Cl	286966112	GNXCNYQCGCHKTF-UHFFFAOYSA-N	229.732	3.098	30	40	BGEB	
C/C=C(/CCC)[C@](C#N)(CC)C(=O)OCC	1716766	JEFKVMBESBTDQR-TUOYRWMMSA-N	223.316	3.216	30	40	BGEB	
CC[C@@H](C)/C(C)=N/Nc1nc2ccccc2[nH]1	4864373	QDONMAVBGIUAJF-PQDUMBNFSA-N	230.315	3.397	30	40	BGEB	
O=C1C=C2CCCC[C@H]2[C@@H]2CCCC[C@H]12	5494869	JRMDUKMUBDZKCX-AGIUHOORSA-N	204.313	3.492	30	40	BGEB	
N#CC(=S)Nc1ccc(Cl)c(Cl)c1	6500187	XEAWQNNNRNFJJT-UHFFFAOYSA-N	231.107	3.256	30	40	BGEB	
O/N=C(\Cc1ccccc1)c1ccccc1	16952412	PWCUVRROUAKTLL-CCEZHUSRSA-N	211.264	3.108	30	40	BGEB	in-vitro
CN(C)[C@H](C#N)c1ccc(Cl)c(Cl)c1	37354810	KRBGSLXXXPPRDV-SNVBAGLBSA-N	229.110	3.120	30	40	BGEB	
C=CCNC(=O)C(CC)(CC)c1ccccc1	72304345	VNIBKFDQTTWMDN-UHFFFAOYSA-N	231.339	3.047	30	40	BGEB	
CCCCCCCCNCCNC(C)(C)C	103586899	GPAYOMXTPVAUHN-UHFFFAOYSA-N	228.424	3.325	30	40	BGEB	
C=CCOc1ccc(CN[C@H](C)CC)cc1OC	6540820	QBYKPOTYFPCBRW-GFCCVEGCSA-N	249.354	3.148	30	40	BGEB	
O/N=C(\Cl)c1cc(Cl)cc(Cl)c1	88613736	MISZEFQJRDIUPL-XFFZJAGNSA-N	224.474	3.368	30	40	BGEB	in-vitro
Cc1cc(-c2ccc(C#N)o2)c([N+](=O)[O-])cc1C	70461252	PKWSYDDHNJLGKA-UHFFFAOYSA-N	242.234	3.343	30	40	BGEB	
O/N=C/c1ccc(-c2ccc(Cl)cc2)o1	100123023	NJFUMSDVJZXMKK-NTUHNPAUSA-N	221.643	3.408	30	40	BGEB	
C=C(C)COC[C@@]1(C)C2C[C@@H]3[C@@H](C2)C31C	100646437	SHQHBLNDHKOVHM-PXELTDHWSA-N	206.329	3.261	30	40	BGEB	
CC(C)/C(=N/O)c1c[nH]c2ccccc12	103550323	CFSAWKMTZGOKTK-OWBHPGMISA-N	202.257	3.002	30	40	BGEB	
N#CC1(Cc2ccccc2Br)CC1	259036998	FGCRAWDGOLBJQX-UHFFFAOYSA-N	236.112	3.295	30	40	BGEB	
CCC/C=C\C/C=C/C=C\C=NNN=O	299888534	NKTGCVUIESDXPU-RILJNQOASA-N	207.277	3.102	30	40	BGEB	
CCc1nc(C)ccc1Oc1cncc(C#N)c1	685937871	XZOBESRZFSCNLA-UHFFFAOYSA-N	239.278	3.011	30	40	BGEB	
COc1nccc(-c2ccc(Cl)cc2)c1C#N	1401925	IOVBWWXJWFOMJY-UHFFFAOYSA-N	244.681	3.282	30	40	BGEB	
CCCCCc1ccccc1OC[C@H]1CO1	1696903	UYBCNHLHWUHLOF-CYBMUJFWSA-N	220.312	3.197	30	40	BGEB	
CC1=C2[C@H](CC[C@H]1NC1=CC(=O)CCC1)C2(C)C	11535962	FZMXWPZYICVRGC-UONOGXRCSA-N	245.366	3.348	30	40	BGEB	biogenic
C[C@@H](C(=O)O)c1ccc(/C=C2\CCCC2=O)cc1	26269283	LQCIKPYFWJPEDQ-QQMDNXKGSA-N	244.290	3.011	30	40	BGEB	
N#CCSCCCSc1cccc(C#N)c1	89780780	LEGWQZCGUKTGEU-UHFFFAOYSA-N	248.376	3.297	30	40	BGEB	
C[C@@H]1CCC/C(=C/Nc2ccc(O)cc2)C1=O	12410199	ABSHKNJGBBLVGD-QLWWJYNRSA-N	231.295	3.077	30	40	BGEB	
Cc1ccc([C@@H](C#N)c2ccccn2)cc1	32012017	ZJMQFWHOVNOGNW-CYBMUJFWSA-N	208.264	3.046	30	40	BGEB	
O=C1/C(=C\O)CCC/C1=C/c1ccccc1	104092800	HYRYUUVXVWIWMO-QKFASICWSA-N	214.264	3.265	30	40	BGEB	in-vitro
CC(C)Oc1c(Cl)cc(F)cc1C#N	146487042	GXWVMVLQHNTDNU-UHFFFAOYSA-N	213.639	3.138	30	40	BGEB	
CCN(CC)C(C)(C)C(=O)/C=C/c1ccccc1	1591435	PUNFNGHOEGVDNH-OUKQBFOZSA-N	245.366	3.389	30	40	BGEB	
N#C[C@H](Nc1ccccc1)c1cccs1	6732275	RZQZGSOEWZEYCX-NSHDSACASA-N	214.293	3.425	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C\c2ccccc2O)cc1	100361096	OEJXTWLBSDOISG-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
O=C(/C=C/Cl)c1cc([N+](=O)[O-])ccc1Cl	5749616	UQCXMANLCFGIDO-ONEGZZNKSA-N	246.049	3.183	30	40	BGEB	
Cc1ccccc1/C=N\N=C/c1ccco1	12495456	OSCSBSPYOWVCBO-TYPNBTCFSA-N	212.252	3.041	30	40	BGEB	
C[C@@H](C#N)Sc1nccn1-c1cccc(F)c1	40024303	HRCIZYYWZOQVSK-VIFPVBQESA-N	247.298	3.016	30	40	BGEB	
C=C(Br)Cc1ccc(OC)cc1C	43208822	MXWRDIIJPHVQMH-UHFFFAOYSA-N	241.128	3.455	30	40	BGEB	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(=C)CC[C@H]12	43704783	NETSQGRTUNRXEO-AAVRWANBSA-N	230.307	3.017	30	40	BGEB	biogenic
Cc1ccc(CNCC#Cc2ccccc2)cc1	58615311	FEIYIDPVGDTVIB-UHFFFAOYSA-N	235.330	3.136	30	40	BGEB	
Cc1cccc(C#C[C@](C)(O)c2ccccc2)c1	67319266	KWQUUNAVQVAKRH-KRWDZBQOSA-N	236.314	3.254	30	40	BGEB	
N#Cc1cc(F)ccc1CSc1ccncc1	95430762	JHFYNFMMVZIWIJ-UHFFFAOYSA-N	244.294	3.385	30	40	BGEB	
CCc1ccccc1NC(=O)C1(C#N)CCCC1	7334392	UJKOBHLADWECJX-UHFFFAOYSA-N	242.322	3.271	30	40	BGEB	
C=CCc1ccccc1OCCC1CCNCC1	42772604	OUZUYBAYQIVAPJ-UHFFFAOYSA-N	245.366	3.184	30	40	BGEB	
C/C(=N\O)c1cc(Cl)ccc1Cl	100559044	NGCAIVDLWOTIRL-VZUCSPMQSA-N	204.056	3.192	30	40	BGEB	
CC(C)CC(=O)n1cc(C#N)c2ccccc21	49820424	DJXMSPUSYYTFJM-UHFFFAOYSA-N	226.279	3.199	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(F)ccc1C	95632426	XDLFFMKORYDWSQ-AWEZNQCLSA-N	220.287	3.037	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cc(F)c(F)c(F)c1	95632771	GOKICXIQHMLPRI-SNVBAGLBSA-N	242.240	3.007	30	40	BGEB	
CCCCCCCNCc1ccncc1	101756358	ASUJUUOLAOODLH-UHFFFAOYSA-N	206.333	3.142	30	40	BGEB	
Cc1ccc(/N=C2\CCCN2)cc1Cl	341108	OEDDJDFKTNJJKN-UHFFFAOYSA-N	208.692	3.062	30	40	BGEB	
C=C1C[C@@]2(O)O[C@]3(C[C@@H]2C(C)C)[C@H]1CC[C@H]3C	2563658	QRMPRVXWPCLVNI-QKGCVVFFSA-N	236.355	3.112	30	40	BGEB	endogenous,in-man
O/N=C1\CCCCc2c1[nH]c1ccccc21	61715000	DAVJGXAMEDVKAI-NTCAYCPXSA-N	214.268	3.073	30	40	BGEB	biogenic
CCCCCCCCCCCC(=O)OCCO	77871962	CTXGTHVAWRBISV-UHFFFAOYSA-N	244.375	3.443	30	40	BGEB	in-vitro
C/C(=N\O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	100067481	PBHCUGBOUOHXDP-AHCVXCRNSA-N	209.676	3.294	30	40	BGEB	
Cc1c[nH]c2cc(C#N)cc(Br)c12	238556531	UTPHAUYMKNOFAL-UHFFFAOYSA-N	235.084	3.111	30	40	BGEB	
CC(C)(C)[C@@]1(C=O)CCN(Cc2ccccc2)C1	536948626	COXVEWWSGNCYLY-INIZCTEOSA-N	245.366	3.124	30	40	BGEB	
CCCCCCCCc1n[nH]c(SC)n1	2117681	JDGCBFNNEBMYSD-UHFFFAOYSA-N	227.377	3.430	30	40	BGEB	
CCCCCCCCCCC[C@@H](N)C(=O)O	8437446	JZXHUPALAOUFMA-GFCCVEGCSA-N	229.364	3.319	30	40	BGEB	biogenic
N#C/C(=N/Nc1ccccc1)c1ccccc1	16927727	ILCWBHVGJXBWDV-VKAVYKQESA-N	221.263	3.026	30	40	BGEB	
C=C/C(=N\c1ccc(OC)cc1)NC(C)(C)C	17123013	UVYHHAUUNRHLPU-UHFFFAOYSA-N	232.327	3.299	30	40	BGEB	
Cc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)o1	5560535	NBOJWRVMWPCIJS-YMKFKMRUSA-N	220.316	3.185	30	40	BGEB	
CC1=C2CC[C@@]3(C)C(=CC[C@@H]3O)[C@]2(C)CCC1=O	5757565	CECRYSXEWPEPGN-XHSDSOJGSA-N	246.350	3.163	30	40	BGEB	
N#Cc1cc(F)c(NCc2ccco2)c(F)c1	78874052	QRIZCUWAUJQJCK-UHFFFAOYSA-N	234.205	3.042	30	40	BGEB	
N#Cc1cccc(C(F)(F)C(F)(F)F)c1	169798073	SCGALEBRKOHKKZ-UHFFFAOYSA-N	221.128	3.212	30	40	BGEB	
C=Cc1ccc(Oc2ccncc2C#N)cc1	685937819	UFBKFCNGPJAXHA-UHFFFAOYSA-N	222.247	3.389	30	40	BGEB	
CCCCOc1ccc(F)c(CC#N)c1F	98210913	GDVPRSSPTVHEBP-UHFFFAOYSA-N	225.238	3.210	30	40	BGEB	
C/C(=C\C(=O)c1sccc1Cl)N(C)C	100912831	OTCHHTIPXGJWQX-VOTSOKGWSA-N	229.732	3.050	30	40	BGEB	
N#CC(F)(F)c1ccc(Cl)c(F)c1	306475471	HROREMOCMMSBJV-UHFFFAOYSA-N	205.566	3.094	30	40	BGEB	
Cc1ccccc1/C=N/c1ccc(O)cc1	65647	UOBLBEDCLBTNGC-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
CCCCCCCCCCSC[C@H](N)CO	1567852	ZOSDQBFSQWHZEJ-CYBMUJFWSA-N	247.448	3.180	30	40	BGEB	
O=C(/C=C/c1ccsc1)c1cccnc1	6338807	VLZKMLJXVJDPBY-ONEGZZNKSA-N	215.277	3.039	30	40	BGEB	
C=C(Cl)CCc1cc(OC)cc(OC)c1	43208806	DBEOPVFGYRSRKC-UHFFFAOYSA-N	226.703	3.389	30	40	BGEB	
CCCCCCCCn1cc([N+](=O)[O-])cn1	100412280	PZFQXDAQPKNXII-UHFFFAOYSA-N	225.292	3.152	30	40	BGEB	
C/C=C/C(=O)c1cc(C)c(OC)cc1C	140325448	DHKGUIXRDLVFGN-AATRIKPKSA-N	204.269	3.071	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@]3(C)CCC[C](C)C3=C[C@@H]12	1560405347	JNPPHOWEWVZVKP-WHOFXGATSA-N	231.315	3.199	30	40	BGEB	
CCCC[C@](C#N)(C(=O)OCC)C(C)(C)C	1583280	BRHICGDQENVCRF-ZDUSSCGKSA-N	225.332	3.296	30	40	BGEB	
Cc1cc(C)c2nc(S)c(C#N)cc2c1	13483178	VXYAITBUAWSETP-UHFFFAOYSA-N	214.293	3.012	30	40	BGEB	
COc1ccccc1C(=O)CCCCCC#N	43212781	PKKAIPOHAPNEDV-UHFFFAOYSA-N	231.295	3.352	30	40	BGEB	
[N-]=[N+]=Nc1ccc(OC[C@@H]2CCCO2)cc1	225769581	ZKJZOGJTXFXDID-NSHDSACASA-N	219.244	3.186	30	40	BGEB	
C=CCn1c(C#N)ccc1CCC(C)C	226025119	ZDZGTBSLUNWJNM-UHFFFAOYSA-N	202.301	3.134	30	40	BGEB	
O=C(O)c1cccc(/N=C/c2ccccc2)c1	505530	LVDVILMEKYWYQD-XNTDXEJSSA-N	225.247	3.135	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N/c1cccnc1	826567	YVMCMPOWVGYWIS-VIZOYTHASA-N	232.670	3.191	30	40	BGEB	
CCN(CC)CC#C[C@]1(C)CCCC(C)(C)O1	6668124	OHBOLSJGOYXUFE-HNNXBMFYSA-N	237.387	3.069	30	40	BGEB	
CC1(C)C[C@H](/N=C/c2cccs2)CCO1	12341740	POOGZCMSJZWHKP-QQMDNXKGSA-N	223.341	3.125	30	40	BGEB	
C#Cc1cccc(NC(=O)c2ccc(F)cc2)c1	22530812	DDQYZWYWMKJUFP-UHFFFAOYSA-N	239.249	3.059	30	40	BGEB	
CCSc1nnc(SCCCC#N)s1	44865563	CUHZTUATVYPCHH-UHFFFAOYSA-N	245.398	3.046	30	40	BGEB	
Cc1ccc(C#C[C@H](O)C(C)C)cc1Cl	95631655	DKBRIDLKGZQDDA-ZDUSSCGKSA-N	222.715	3.017	30	40	BGEB	
CCCc1ccc(C#N)n1Cc1ccc(F)cc1	226026189	FFEOALSKPJLSDD-UHFFFAOYSA-N	242.297	3.500	30	40	BGEB	
CCCCCCC[C@H](CCCC(=O)O)C(=O)O	3033113	BXXCVHNCCFZMSE-LLVKDONJSA-N	244.331	3.303	30	40	BGEB	biogenic,in-vitro
C[C@H]1CCC/C(=C/Nc2ccccc2O)C1=O	12341724	KQPDEHUVZXRGMD-RGAIUGGKSA-N	231.295	3.077	30	40	BGEB	
C=C(C)CSc1nc(C2CCCC2)n[nH]1	32905051	VSEZCTOKPJPMLH-UHFFFAOYSA-N	223.345	3.131	30	40	BGEB	
N#CCC[C@@H](NCC(F)(F)F)c1ccccc1	95986028	ZYQUGZCEAKTEKY-LLVKDONJSA-N	242.244	3.183	30	40	BGEB	
C=CCC[C@H](C)Nc1cccc(N(C)C(C)=O)c1	195561776	BBTWGONOHULSOM-LBPRGKRZSA-N	246.354	3.436	30	40	BGEB	
COc1ccc([C@@]2(C)C=C(C)C=C(C)C2=O)cc1	1565905	QZEXSJPWGFHRIM-MRXNPFEDSA-N	242.318	3.428	30	40	BGEB	
O=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1	1717810	WKEXENOSHSPMMW-LUAWRHEFSA-N	231.251	3.121	30	40	BGEB	
C[C@H](CC#N)C(=O)c1ccc(Cl)cc1	3097124	FBTPRYCHGBZBCL-MRVPVSSYSA-N	207.660	3.072	30	40	BGEB	
Clc1ccc(/C=N/Nc2nccs2)cc1	4038829	NQJCSLCKKYEQAJ-NTUHNPAUSA-N	237.715	3.243	30	40	BGEB	
CC1=CC[C@@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O	5232311	BYZYQYOUMAVMHK-IPVBOJNNSA-N	248.366	3.099	30	40	BGEB	
CCCCC(=N\O)/C(=N/O)c1ccc(C)cc1	6755970	KLQVEYAFPOZWBM-QUMQEAAQSA-N	234.299	3.194	30	40	BGEB	
C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	113135507	LGWMDELKBMPKSQ-UHFFFAOYSA-N	249.269	3.317	30	40	BGEB	
CCCCCCCCC(=O)OCCC#N	1628045	MCQNPEQSCWSQAE-UHFFFAOYSA-N	211.305	3.194	30	40	BGEB	
CCCCCCCSc1nnc(N)s1	1792795	VXNPKYLZLLWUDZ-UHFFFAOYSA-N	231.390	3.183	30	40	BGEB	
Cc1cc(F)cc2c(Cl)c(C#N)cnc12	19441766	LXTFNZUCUGAACF-UHFFFAOYSA-N	220.634	3.207	30	40	BGEB	in-vitro
C=CCSc1nnc(-c2ccccc2)n1CC	72205341	XCDPSLAJAIMAGH-UHFFFAOYSA-N	245.351	3.243	30	40	BGEB	
CCO/C=C/C(=O)c1ccc(Cl)s1	82556793	VKZSQUBHCILZLT-AATRIKPKSA-N	216.689	3.134	30	40	BGEB	
N#Cc1c(F)c(F)c(F)c(F)c1C(F)(F)F	218819845	WJNFWJCFJKZRDB-UHFFFAOYSA-N	243.081	3.133	30	40	BGEB	
C=CCc1cc(/C=N/O)cc(OC)c1OCCC	409066264	BFPYCNPOVFCEEA-XNTDXEJSSA-N	249.310	3.021	30	40	BGEB	
CC[C@@H](CC#N)NCc1ccc(Cl)cc1	36680438	RJHWMRLEPUOUIQ-LBPRGKRZSA-N	222.719	3.122	30	40	BGEB	
C=C(C)C1(C(=O)OC)[C@H]2CC[C@@H]1c1ccccc12	45028054	UVXPEVPVSXVRIN-MZBDJJRSSA-N	242.318	3.397	30	40	BGEB	
O/N=C\c1ccc(OCc2ccccc2)cc1	100019016	SLNVTNZIMUJWQW-GDNBJRDFSA-N	227.263	3.074	30	40	BGEB	
N#Cc1ccccc1C(=O)CCc1ccccc1	2516316	JFEDUKJYCRYKIZ-UHFFFAOYSA-N	235.286	3.374	30	40	BGEB	
CCCC/N=C/c1cc2cccc(C)c2nc1O	9424012	MLEHGVKNEYRSDW-MHWRWJLKSA-N	242.322	3.468	30	40	BGEB	
C1=CC[C@@H](/C=N/Nc2ccccc2)CC1	17302244	RLOFJUDTUOQRFG-SLQMCABGSA-N	200.285	3.441	30	40	BGEB	
CC(C)CNc1ccc(C#N)c(Cl)c1	37393332	CLGHCHSOQAEPTK-UHFFFAOYSA-N	208.692	3.280	30	40	BGEB	
Cc1cc(C)c(OCC(C)C)c(C#N)c1	83156536	VQZHJSMURGXQCA-UHFFFAOYSA-N	203.285	3.210	30	40	BGEB	
CCCCCCNCC#Cc1ccccc1	7260943	PAIAKNKCATVNHE-UHFFFAOYSA-N	215.340	3.208	30	40	BGEB	
Nc1cccc(N/C(S)=N/c2ccccc2)c1	16490037	IQXTXQFEVPMHAS-UHFFFAOYSA-N	243.335	3.298	30	40	BGEB	
O=C(/C=C(\c1ccccc1)N1CC1)c1ccccc1	16999156	XKMHMUQWANVWMS-DTQAZKPQSA-N	249.313	3.226	30	40	BGEB	
O=CCc1ccccc1Oc1ccccc1	82117489	FXBBAJBGIHKOOD-UHFFFAOYSA-N	212.248	3.220	30	40	BGEB	
Cc1ccc(C#CC2(O)CCCCC2)c(C)c1	95633499	QBUJLJIGHDFQKF-UHFFFAOYSA-N	228.335	3.350	30	40	BGEB	
CCc1c(Br)cc(C#N)n1C(C)C	225305675	DIKDNCQAHBDUIN-UHFFFAOYSA-N	241.132	3.266	30	40	BGEB	
CCCCn1c(C#N)ccc1Cc1ccco1	226031489	DSZGZNBYDIVACV-UHFFFAOYSA-N	228.295	3.344	30	40	BGEB	
C=C(C)COC(=O)c1c(C)cc(C)cc1C	1561976	OYWITHIPYOBNRA-UHFFFAOYSA-N	218.296	3.345	30	40	BGEB	
CO/N=C(\C)[C@@H]1C[C@H]1c1ccc(Cl)cc1	5382260	GFOPFLIRWQXMEB-WBAVQSHJSA-N	223.703	3.466	30	40	BGEB	
CC(C)=CC(=O)Nc1sc(C)c(C)c1C#N	22833134	KLXACIFFGAVJLO-UHFFFAOYSA-N	234.324	3.141	30	40	BGEB	
O/N=C1\CCCC\C1=C\c1ccccc1	103745934	RWOLAHHEUZXIJZ-ORNUOEEZSA-N	201.269	3.474	30	40	BGEB	
CCCCCc1c(N)cc(C#N)n1C(C)C	225851728	NVCCOODUOKYFRM-UHFFFAOYSA-N	219.332	3.256	30	40	BGEB	
C=CCCC(=O)c1ccc(OC)cc1C	382673984	ILIFKKILLHZQCN-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	3882004	CVUANYCQTOGILD-RGCMKSIDSA-N	232.323	3.241	30	40	BGEB	
O=C(C1=C[C@H]2CCCC[C@H]2O1)c1ccccc1	32109960	DTRVQYCLFZTCIV-CHWSQXEVSA-N	228.291	3.342	30	40	BGEB	
CCCCC#Cc1ccc(N(C)C)cc1	95633000	MJPJOZXNIDCTDB-UHFFFAOYSA-N	201.313	3.294	30	40	BGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccco1	4671760	BGHQCQCDWXQGAI-MDWZMJQESA-N	230.223	3.247	30	40	BGEB	
COc1cccc(C/N=C/c2ccccc2O)c1	5289413	CCSUEKWUAOWOJI-LFIBNONCSA-N	241.290	3.020	30	40	BGEB	
CC1(C)[C@]2(Br)CC[C@@]1(C)/C(=N/O)C2	85398767	RRMULHGTPFIOQH-HCPXXLAASA-N	246.148	3.180	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(F)c(Cl)c1	95632893	DFGIRWHELLQHMF-LLVKDONJSA-N	240.705	3.382	30	40	BGEB	
F[C@@H](C(F)(F)F)C(F)(F)C(F)(F)F	95681954	QXIZXTKKSIAZOR-PVQJCKRUSA-N	220.034	3.084	30	40	BGEB	in-vitro
CCCCCCCNC(=O)Cc1cccs1	98045082	IVSBQQHOYTXQPP-UHFFFAOYSA-N	239.384	3.377	30	40	BGEB	
C=C[C@H](CCC)c1cc(C(=O)O)ccc1OC	1692006	ICAGCHGMLHQKIT-SNVBAGLBSA-N	234.295	3.463	30	40	BGEB	
C=CCn1c(Cl)c(C=O)c2ccccc21	38975347	BGJKBUBNTCGXEM-UHFFFAOYSA-N	219.671	3.293	30	40	BGEB	
N#CC1(Cc2ccc(Cl)c(F)c2)CC1	261121308	HHJCCGXSZJTJQH-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
O=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1	7739445	APPYBWJFDGPAAH-GQCTYLIASA-N	245.228	3.256	30	40	BGEB	
Cc1nc2c(c(N=[N+]=[N-])nn2C)c(C)c1Cl	15024609	VSNDVDPLXLPTQV-UHFFFAOYSA-N	236.666	3.180	30	40	BGEB	
CN(Cc1cccc(C#N)c1)c1ccccc1	19804672	NKKMQMNAYPEMCA-UHFFFAOYSA-N	222.291	3.195	30	40	BGEB	
CC(C)CCNc1ccc(F)c(C#N)c1	51635216	BBKVVEBHSKKPLG-UHFFFAOYSA-N	206.264	3.155	30	40	BGEB	
CC1(C)[C@]2(C)CC[C@@]1(Br)C/C2=N\O	85398769	RRMULHGTPFIOQH-GBKBBYRWSA-N	246.148	3.180	30	40	BGEB	
COc1ccc(Cn2c(C)cc(C#N)c2C)cc1	223700316	FOLBLMOXZSWWOO-UHFFFAOYSA-N	240.306	3.034	30	40	BGEB	
C[C@@H]1CC(C)(C)N(C)c2cc(F)c(C#N)cc21	223776017	HQRNWDGXVZTMME-SECBINFHSA-N	232.302	3.419	30	40	BGEB	
C=CCn1c(=O)c(CC)c(C)c2ccccc21	506855	ZBXUQFCGUTUKMU-UHFFFAOYSA-N	227.307	3.058	30	40	BGEB	
C[C@@H]1[C@H](C=O)CC[C@@]2(C)Oc3ccccc3C[C@H]12	4854611	YKCKTEJJLHWKKJ-UZMCECQYSA-N	244.334	3.241	30	40	BGEB	
O=C(/C=C/c1ccsc1)c1ccc(O)cc1	7718011	RFYJDWHMGUNWAS-LZCJLJQNSA-N	230.288	3.350	30	40	BGEB	
CCO/C=C/C(=O)c1ccc(Cl)cc1	82556732	YQAANMMINLTTHH-BQYQJAHWSA-N	210.660	3.073	30	40	BGEB	
CC(C)([C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1	100473433	HVMHLMJYHBAOPL-UYYXNEDZSA-N	236.355	3.148	30	40	BGEB	
ON(/C=N/c1ccccc1)c1ccccc1	104190086	GNCUJTYMROKRDF-SDNWHVSQSA-N	212.252	3.242	30	40	BGEB	
C[C@H](N/C=C1/CCCCC1=O)[C@@H]1C[C@H]2CC[C@H]1C2	107465167	XXNRRSHGEMMAGO-TZRWHVLUSA-N	247.382	3.428	30	40	BGEB	
CC1(C)OB(C2CCC(F)CC2)OC1(C)C	953062812	QFECJZJWOUKEMD-UHFFFAOYSA-N	228.116	3.361	30	40	BGEB	
CC1=CC[C@]23C[C@H]1C(=O)C=C2CC(C)(C)CC3=O	162164	HNYFEPMUHNBUCT-WBMJQRKESA-N	244.334	3.227	30	40	BGEB	
N#C[C@@H](c1ccc(Cl)cc1)c1ccccn1	394124	TVLXKCIMEBLREH-LBPRGKRZSA-N	228.682	3.390	30	40	BGEB	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@H]12	6361658	NETSQGRTUNRXEO-YIYPIFLZSA-N	230.307	3.017	30	40	BGEB	biogenic,in-vitro
c1ccc(C[C@@H]2O[C@H]2c2ccccc2)cc1	13532532	ZMEQMWLSJBXCMR-GJZGRUSLSA-N	210.276	3.369	30	40	BGEB	
Cc1cc(Br)cc2cc(C#N)oc12	63061859	ZRGRCVXVXYIDCO-UHFFFAOYSA-N	236.068	3.375	30	40	BGEB	
C(=N\CC/N=C\c1cccs1)\c1cccs1	100058594	ONDUJQMMZMEMEF-FOIMCPNXSA-N	248.376	3.348	30	40	BGEB	
Cc1ccc(/N=C/c2cc(C)ccc2O)c(O)c1	100132732	REHYITXRWOYWLQ-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
N#C[C@H](OC(=O)c1ccccc1)c1ccccc1	6116362	AXAACNNFMJZAGJ-AWEZNQCLSA-N	237.258	3.108	30	40	BGEB	biogenic,in-vitro
C[C@@H](CC#N)n1nc(C(F)(F)F)cc1C1CC1	12395745	OVOCWOKMJCQGQO-ZETCQYMHSA-N	243.232	3.254	30	40	BGEB	
N#CCCSc1ccc(C(F)(F)F)cc1N	60276673	RJYPRUDPEALNKW-UHFFFAOYSA-N	246.257	3.293	30	40	BGEB	in-vitro
N#CC1(c2ccc(F)c(F)c2)CCCC1	238554980	IUUXLZWBIOFYTO-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	
C=CCC[C@@H](CC)N[C@@H]1CSC1(C)C	308727887	HOHQVFBJKADSGH-GHMZBOCLSA-N	213.390	3.215	30	40	BGEB	
CC(=O)C(=C(C)C)c1ccc(N(C)C)cc1	163775	NPGZIROOKUDTFX-UHFFFAOYSA-N	217.312	3.135	30	40	BGEB	
C=C(Br)CCc1cccc(C#N)c1	2567491	KYITYNQHCRQMQO-UHFFFAOYSA-N	236.112	3.399	30	40	BGEB	
Cc1ccc(/C=[N+](\[O-])c2ccccc2C)o1	4263585	MPJUNNLRYWNYEB-ZROIWOOFSA-N	215.252	3.157	30	40	BGEB	
CCS[C@@H]1CC[C@H](N(C)CCCCC#N)C1	76071010	LCOHTCUFVNBJCL-QWHCGFSZSA-N	240.416	3.286	30	40	BGEB	
N#CCC(=O)c1cc(F)c(Cl)cc1Cl	95917761	UTTLJDQCSWMGRE-UHFFFAOYSA-N	232.041	3.229	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1	3097501	AEPVZLKKJZIHMS-MHWRWJLKSA-N	239.274	3.444	30	40	BGEB	
CC(C)=C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1	4587802	FHKCLKQUTGDSIY-RAXLEYEMSA-N	233.271	3.349	30	40	BGEB	
Cc1csc(N/N=C\CCc2ccccc2)n1	4977223	DJBLOIWWEYKCAD-ZROIWOOFSA-N	245.351	3.482	30	40	BGEB	
C/N=C/N(C)c1c2ccccc2nc2ccccc12	5498613	KOPJRLPEECYILE-GZTJUZNOSA-N	249.317	3.482	30	40	BGEB	
O=CCc1ccc(Oc2ccccc2)cc1	20357643	WIEFWLAWEUALNK-UHFFFAOYSA-N	212.248	3.220	30	40	BGEB	
N#Cc1c(F)cccc1NCc1ccc(F)cc1	35133945	WPGLYYLWWAAOTF-UHFFFAOYSA-N	244.244	3.449	30	40	BGEB	
N#C/N=C\N(Cc1ccccc1)Cc1ccccc1	104200650	YOBCOKDNZASQFB-JXAWBTAJSA-N	249.317	3.198	30	40	BGEB	
C=CC[C@@H](O)c1cc(F)cc(Cl)c1	15441050	GKRNTGDDAXRCCA-SNVBAGLBSA-N	200.640	3.089	30	40	BGEB	
Cc1cn2cc(-c3ccccc3)c(C#N)c2nc1C	17903270	HQGYWDQYLLXSOB-UHFFFAOYSA-N	247.301	3.490	30	40	BGEB	
C=C(C)CSc1nc(C)c(C(C)=O)cc1C#N	32865447	ZZHJCWNOBLGOOR-UHFFFAOYSA-N	246.335	3.133	30	40	BGEB	
O=C(/C=C/c1ccc2ncccc2c1)c1ccc[nH]1	58324583	RJUXXHKOSDOGDG-SOFGYWHQSA-N	248.285	3.459	30	40	BGEB	
N#Cc1cccc2cc(Br)ccc12	71256815	HDMVMVPNLKOXTK-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
C#CC[C@@](C)(O)c1ccc2cc(OC)ccc2c1	575447623	QVJUKMATJCLHRK-MRXNPFEDSA-N	240.302	3.079	30	40	BGEB	
CCN(CC)CC#C[C@@]1(C)CCCC(C)(C)O1	6668125	OHBOLSJGOYXUFE-OAHLLOKOSA-N	237.387	3.069	30	40	BGEB	
N#Cc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1	71405357	DAAULCRCVHOEKN-UHFFFAOYSA-N	237.237	3.241	30	40	BGEB	
Cc1ccc(SCCC(C)(C)C#N)nc1	71921932	VBSRDJQLJNNYSM-UHFFFAOYSA-N	220.341	3.422	30	40	BGEB	
[O-]/[N+](=C/c1ccc(F)cc1)c1ccccc1	78412	GJTOMWKYUWVHDO-XNTDXEJSSA-N	215.227	3.087	30	40	BGEB	
N#CC1(c2ccc(F)cc2Cl)CCC1	62606966	KOFIWRGELJIVMD-UHFFFAOYSA-N	209.651	3.424	30	40	BGEB	
N#Cc1ccccc1-c1cc(Cl)ccn1	98175357	UWHTUUUOUGWQCQ-UHFFFAOYSA-N	214.655	3.274	30	40	BGEB	
C=CCc1cc(/C=N/O)cc(OCC)c1OCC	409068761	BWOBJVZXECOIEC-XNTDXEJSSA-N	249.310	3.021	30	40	BGEB	
CCCCCCCCSc1ncn[nH]1	2684111	KFBKNAOPZZGVQT-UHFFFAOYSA-N	213.350	3.257	30	40	BGEB	
N#Cc1ccnc(Oc2ccc(F)cc2F)c1	10336464	FJJJDOMXFQVGJJ-UHFFFAOYSA-N	232.189	3.024	30	40	BGEB	
Oc1ccccc1/C=N\c1ccc(F)cc1	13406330	COFLOZFCNFCJFM-DHDCSXOGSA-N	215.227	3.282	30	40	BGEB	
C[C@H](CNc1ccc(C#N)cn1)c1ccccc1	40024842	OJAILKVNLZSAHO-GFCCVEGCSA-N	237.306	3.169	30	40	BGEB	
C=CCNCc1cccc(C)c1OC(C)C	95094855	RISYIPZBZNMOTO-UHFFFAOYSA-N	219.328	3.058	30	40	BGEB	
Cc1cccc(C#CC2(O)CCCCC2)c1C	95632012	DZEBSCPJSJYFDF-UHFFFAOYSA-N	228.335	3.350	30	40	BGEB	
Cc1ccccc1C(=O)Nc1ccc(C#N)cc1	143438	OEWXOXDMFRGRLJ-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
CCOC(=O)/N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C	4831204	MGYUDYLQOPHWNT-GQAQMAOJSA-N	223.316	3.430	30	40	BGEB	
N#Cc1ccc(NC(=O)c2ccc(Cl)o2)cc1	12977966	QVJUXKVMCZLMBR-UHFFFAOYSA-N	246.653	3.057	30	40	BGEB	
COc1ccc2cc([C@H](C)C#N)ccc2c1	14612376	QAILMFURFUYAJA-SNVBAGLBSA-N	211.264	3.475	30	40	BGEB	in-vitro
CCN(Cc1ccc(C#N)cc1F)C1CCCC1	35766153	IBFCBTLHNGPVDT-UHFFFAOYSA-N	246.329	3.462	30	40	BGEB	
CCC[C@H]1CO[C@H](c2ccc(C#N)cc2)OC1	100073909	GQPFCPRCGONDNN-XBXGTLAGSA-N	231.295	3.020	30	40	BGEB	
CC1=CCC[C@H](C)[C@@H]1CN1CCC(C#N)CC1	191060007	WRISOWJHYYHOCU-DZGCQCFKSA-N	232.371	3.214	30	40	BGEB	
C=C1C[C@H](C)O[C@H](c2ccc(OC)cc2)C1	519445	BSXHLCJSJGZNFC-FZMZJTMJSA-N	218.296	3.491	30	40	BGEB	
CC/C=C\CCOC(=O)[C@@H]1O[C@H]1c1ccccc1	4537979	HNCSJAKFOIKVEN-KBIGUFJUSA-N	246.306	3.026	30	40	BGEB	
O/N=C\c1ccc(OCc2cccc(F)c2)cc1	6926061	JSWGAXCAJLBCTQ-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
CC[C@@H](CC#N)NC[C@@H](C)c1ccccc1	54182825	NOGDSDCUFXZHDE-OCCSQVGLSA-N	216.328	3.072	30	40	BGEB	
C=CCc1ccc(Br)c(F)c1	71790026	XDBIAGLJGRJLSO-UHFFFAOYSA-N	215.065	3.317	30	40	BGEB	
CC(C)n1cnc2cc(C#N)c(Cl)cc21	225727937	KCGDDWDVUGIHMP-UHFFFAOYSA-N	219.675	3.142	30	40	BGEB	
CC1(C)OB(C2=CC[C@@H](F)CC2)OC1(C)C	306318539	ITQWMZDDMPUEMI-SNVBAGLBSA-N	226.100	3.066	30	40	BGEB	
C[C@@H]1CCC/C(=C/NCc2ccccc2)C1=O	409181114	WRVGVDDCLGQAHP-POKNLVKOSA-N	229.323	3.049	30	40	BGEB	
C[C@@H]1CN(C)[C@@H](C)C[C@@H]1/C=N/Cc1ccccc1	4785684	HVZOFNAOZVRNQQ-VUUUPPBXSA-N	244.382	3.234	30	40	BGEB	
O/N=C\c1ccccc1OCc1ccccc1F	6926925	NVNWFMDMGZSJLR-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccccc1O	16891292	QWSNNIQHVZGAJP-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N\O)cc21	113813773	SXFPBEHUVVTMOG-SXGWCWSVSA-N	244.338	3.435	30	40	BGEB	
CCn1c(C#N)ccc1Cc1ccc(C)cc1	226029251	SAZIQKMCOITNAP-UHFFFAOYSA-N	224.307	3.279	30	40	BGEB	
Cc1ccc(/N=C\c2ccccc2O)cc1O	16951230	XRCOCLSWVODXPW-DHDCSXOGSA-N	227.263	3.157	30	40	BGEB	
N#Cc1ccc(Br)cc1C(F)F	72188046	ZBMBHUIHCFKBAH-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
COc1ccc(OC)c(C#CC(C)(C)Cl)c1	95632963	OGLQAHMUXRWXDG-UHFFFAOYSA-N	238.714	3.073	30	40	BGEB	
CCCCCCCCCN1CCNC[C@H]1C	100413415	WNUUCYGFUMXEJI-CQSZACIVSA-N	226.408	3.031	30	40	BGEB	
C/N=C\N(C)c1c2ccccc2nc2ccccc12	104307054	KOPJRLPEECYILE-BOPFTXTBSA-N	249.317	3.482	30	40	BGEB	
N#Cc1cc(Br)ccc1C(F)F	117088128	VCNMOMYLFSOFDU-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
CCCOc1cc(Cl)c(C#N)cc1OCC	225293691	WFEZXZXRKCCGDC-UHFFFAOYSA-N	239.702	3.399	30	40	BGEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccco1	5220981	BZPVJMZUXXJLAP-LCYFTJDESA-N	245.238	3.024	30	40	BGEB	
N/C(=N\c1ccccc1)c1ccc(Cl)cc1	6514436	LJHDZKDZRLCYOO-UHFFFAOYSA-N	230.698	3.377	30	40	BGEB	
C=CCNC(=S)Nc1ccccc1C(C)(C)C	7529588	XUBQYQNGQXSGQT-UHFFFAOYSA-N	248.395	3.457	30	40	BGEB	
CC(C)Cn1cc(C(C)(C)C)cc1C#N	78404898	ZMKRFWWDMQSYSV-UHFFFAOYSA-N	204.317	3.313	30	40	BGEB	
CCCCCCCNCc1ccc2c(c1)OCO2	101756029	CWGUWPAKFFLMNZ-UHFFFAOYSA-N	249.354	3.475	30	40	BGEB	
C=C1C=C[C@H]([C@H](C)CC(=O)C=C(C)C)C[C@@H]1O	514288121	PMJSCQFALQJUCS-IPYPFGDCSA-N	234.339	3.041	30	40	BGEB	biogenic,in-vitro
CC1(C)OB([C@]23CCCC[C@H]2C3)OC1(C)C	1535405664	YNDOSKDENVKKLH-GWCFXTLKSA-N	222.137	3.413	30	40	BGEB	
CCSc1nc(-c2ccncc2)ccc1C#N	15082404	SZGXVORYENSYOW-UHFFFAOYSA-N	241.319	3.127	30	40	BGEB	
CC(C)(C)C(=O)/C=C\c1cccc(F)c1	17197557	CXOPLZWOCSBEIH-FPLPWBNLSA-N	206.260	3.454	30	40	BGEB	
C/C=C/C(=O)N1C(C)=Cc2ccccc2[C@H]1C#N	75260789	JEAMBLQHGGXDPU-BOTMBNHJSA-N	238.290	3.030	30	40	BGEB	
N#CCc1ccc(Cl)cc1OC(F)(F)F	84845446	VOLGTZZPDCMHPW-UHFFFAOYSA-N	235.592	3.305	30	40	BGEB	
N#CC1(CSc2ccccc2)CCOCC1	85390516	KMKQEKOXDQBEIN-UHFFFAOYSA-N	233.336	3.099	30	40	BGEB	
CC1=CCC[C@@H](C)[C@H]1CN1CCC(C#N)CC1	191059960	WRISOWJHYYHOCU-HIFRSBDPSA-N	232.371	3.214	30	40	BGEB	
C[C@H]1[C@@H]2Cc3ccccc3O[C@@]2(C)CC[C@H]1C=O	245380414	YKCKTEJJLHWKKJ-DSRCVFDASA-N	244.334	3.241	30	40	BGEB	
NN=Cc1c2ccccc2cc2ccccc12	254485070	CBQXWVMPUOEUKY-UHFFFAOYSA-N	220.275	3.286	30	40	BGEB	
C=Cc1ccccc1Oc1ccncc1C#N	685937696	PAPUMPFWVZPANY-UHFFFAOYSA-N	222.247	3.389	30	40	BGEB	
C[C@H]1C[C@H](C)CN(Cc2ccc(C#N)cc2)C1	19804744	APRVAUGRSWIFLJ-STQMWFEESA-N	228.339	3.036	30	40	BGEB	
CCC[C@@H](C)C(=O)Nc1ccc(CC#N)cc1	48463146	MBKKOXQWRIAAQJ-LLVKDONJSA-N	230.311	3.127	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(OC(C)(C)C)cc1	95631423	IXJVZMWVWKOVEP-INIZCTEOSA-N	246.350	3.376	30	40	BGEB	
CCCC[C@H](O)C#Cc1cccc(C)c1C	95632055	JLVZCYQOUFEONR-HNNXBMFYSA-N	216.324	3.206	30	40	BGEB	
CC(=O)CC(C)=Nc1ccc(Cl)cc1	254756868	LMEYYSMPSGVHFH-UHFFFAOYSA-N	209.676	3.412	30	40	BGEB	
C/C=C(\C)[C@@](C#N)(CCCC)C(=O)OCC	1716602	BWRCRRIQPQKMKL-VKUYVZBCSA-N	223.316	3.216	30	40	BGEB	
N#Cc1ccccc1SC(F)(F)F	2560227	BPTLNXHUCSAMJI-UHFFFAOYSA-N	203.188	3.170	30	40	BGEB	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C#N	4106155	CFMVDMMZJBGKLZ-UHFFFAOYSA-N	247.685	3.046	30	40	BGEB	
C[C@H]1CCC[C@@H](C)N1/N=C/c1ccccc1F	13139964	SCHYLABKZRPYEQ-MTCUZCOSSA-N	234.318	3.423	30	40	BGEB	
N#Cc1cccc(NC(=O)C2CCCCC2)c1	580891	INSFFQOFRCEQBP-UHFFFAOYSA-N	228.295	3.077	30	40	BGEB	
CC(C)(C)C1=C/C(=N\O)C(C(C)(C)C)=CC1=O	5383576	NKFGKSMHGXDTOG-RVDMUPIBSA-N	235.327	3.344	30	40	BGEB	
CCC[C@H](C(=O)CC#N)C1CCCCC1	5560806	BGHQPNJGBXGVRL-LBPRGKRZSA-N	207.317	3.466	30	40	BGEB	
CCc1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1	8652456	ZMYNBWQEHAJMEZ-BSYHEUMXSA-N	245.366	3.029	30	40	BGEB	
O=CCC(c1ccccc1)c1ccccc1	35904754	BYNJCCMGUBTMJZ-UHFFFAOYSA-N	210.276	3.408	30	40	BGEB	in-vitro
N#CC1(c2cccc(Cl)c2)CCC(=O)CC1	39251585	PNHZFEULIUHIQX-UHFFFAOYSA-N	233.698	3.244	30	40	BGEB	
C=C(Br)Cc1ccc(N(C)C)cc1	43208742	AEINQZSLQJIEFP-UHFFFAOYSA-N	240.144	3.204	30	40	BGEB	
C=CC[C@@H](CC)C(=O)Nc1ccccc1	72233897	LQXJNCCNXOUNDO-LLVKDONJSA-N	203.285	3.227	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cc(C)ccc1C	95633588	LDQSUHCPKYRUEJ-OAHLLOKOSA-N	216.324	3.206	30	40	BGEB	
C=CCOCCN(CCCC)CCCC	1604125	JXORTQQZLQBGSJ-UHFFFAOYSA-N	213.365	3.091	30	40	BGEB	
Cc1ccc(N[C@H](C#N)c2ccco2)cc1	6574023	HKRHOHKWSKDHSS-GFCCVEGCSA-N	212.252	3.265	30	40	BGEB	
C(=C\c1ccccc1)\C=N/N=C\c1ccco1	8637356	GWHLZYGETBYPAP-OCMNBFIXSA-N	224.263	3.398	30	40	BGEB	
N#Cc1ccc(NC(=O)c2ccoc2)cc1Cl	16260947	OQPYCESXOYXJHB-UHFFFAOYSA-N	246.653	3.057	30	40	BGEB	
Cc1cc(C#N)ccc1N1CCC[C@H](C)C1	37732801	BRHRVBDLWATAHD-NSHDSACASA-N	214.312	3.103	30	40	BGEB	
CC(C)(NCC#N)c1cccc(C(F)(F)F)c1	57846931	GFHGJYURZBJDEO-UHFFFAOYSA-N	242.244	3.054	30	40	BGEB	
CC1(C)[C@@]2(Br)CC[C@@]1(C)/C(=N/O)C2	103708209	RRMULHGTPFIOQH-RUJTVUFUSA-N	246.148	3.180	30	40	BGEB	
N#Cc1cc(Cc2ccccc2)ccc1F	140131590	KJECTCZUQCGKTA-UHFFFAOYSA-N	211.239	3.288	30	40	BGEB	
N#CCc1ccc(F)c(C(F)(F)F)c1F	238628939	LNJZKLBDDUVOSC-UHFFFAOYSA-N	221.128	3.050	30	40	BGEB	
CC(C)Cc1nc(Cl)c(C#N)c2c1CCC2	520701	ZSCOCKMKGVEXPM-UHFFFAOYSA-N	234.730	3.294	30	40	BGEB	
Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1	7334579	NHTCFFLGYTXWAD-UHFFFAOYSA-N	228.295	3.018	30	40	BGEB	
CO/C(=C/C(=O)C(F)(F)F)c1ccc(C)cc1	90512517	LHLDLKRCEHBPRR-JXMROGBWSA-N	244.212	3.114	30	40	BGEB	
C[C@@](O)(C#Cc1cccs1)c1ccccc1	95632788	SWDALVYTYSGWOI-CQSZACIVSA-N	228.316	3.007	30	40	BGEB	
Cc1ccc(C)c(C#CC2(O)CCCCC2)c1	95633545	RZHDBKTVJDMJBJ-UHFFFAOYSA-N	228.335	3.350	30	40	BGEB	
Cl/C(=N/c1ccccc1)c1ccccn1	104211707	ZNQYFAQYWMRGMS-NTCAYCPXSA-N	216.671	3.399	30	40	BGEB	
N#Cc1ccccc1C(Cl)(Cl)Cl	157936	GBKJYWAWSNXSIQ-UHFFFAOYSA-N	220.486	3.385	30	40	BGEB	
CCN(CC)C(=S)S[C@@H](C)ON=C(C)C	5794416	XLRKYYZULCFOHS-VIFPVBQESA-N	248.417	3.105	30	40	BGEB	
CCc1ccc(Nc2ccc(N)cc2C#N)cc1	20135100	RUWLRUFHMCZMGH-UHFFFAOYSA-N	237.306	3.446	30	40	BGEB	
Cc1cccnc1CNc1ccc(C#N)cc1F	69698393	DFQWNKXSLWIPSN-UHFFFAOYSA-N	241.269	3.013	30	40	BGEB	
CC(=O)C1([C@]2(C)CO2)[C@@H]2CC[C@@H]1c1ccccc12	104292179	CEPDYSVTZXTIFO-KFWWJZLASA-N	242.318	3.026	30	40	BGEB	
C=CCOC(=O)c1ccc(C)c(-n2cccc2)c1	226244635	WUUDAALMMMSDHP-UHFFFAOYSA-N	241.290	3.129	30	40	BGEB	
N#Cc1cc(C=O)ccc1OC1CCCCC1	236414546	POVDVEKYBDFWSR-UHFFFAOYSA-N	229.279	3.082	30	40	BGEB	
C=CC1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C	238609	ZVPWCBCLANWHRI-IWMBGFJWSA-N	222.328	3.154	30	40	BGEB	biogenic
COc1ccc(OC)c(/C=C/C(=O)C(C)(C)C)c1	1628694	DSNCWEGRIPVGQD-RMKNXTFCSA-N	248.322	3.332	30	40	BGEB	
COc1cc(/C=N/C2CCCCC2)ccc1O	16927437	NTDSSWNLPJFUGE-XNTDXEJSSA-N	233.311	3.152	30	40	BGEB	
N#CCc1ccc(C(F)(F)F)c(Cl)c1	44371014	YJHNYZHRYHJFFK-UHFFFAOYSA-N	219.593	3.425	30	40	BGEB	
CCCc1ccc(C#N)n1Cc1ccccc1	226026133	GVXMWSUSDISFEM-UHFFFAOYSA-N	224.307	3.361	30	40	BGEB	
C=C1CCCN(Cc2csc(C3CC3)n2)C1	575607225	XCCFVDQBCGCCEM-UHFFFAOYSA-N	234.368	3.173	30	40	BGEB	
Cc1csc(N/N=C/c2ccc(F)cc2)n1	4475477	ZELAGQKVVFIFSH-AWNIVKPZSA-N	235.287	3.037	30	40	BGEB	
N#C[C@H](/C=C\c1ccccc1)Nc1ccccc1N	16978926	VGMUDHZXGKWMGP-BMSUMIBZSA-N	249.317	3.286	30	40	BGEB	
N#Cc1cc(Cl)c(Cl)c(C#N)c1Cl	33506007	GGTVBOHNZPIICP-UHFFFAOYSA-N	231.469	3.390	30	40	BGEB	in-vitro
C=CC[N+]1(C)Cc2cc3ccccc3cc2C1	1254693	BSTQEKUYJPVQKK-UHFFFAOYSA-N	224.327	3.486	30	40	BGEB	
CC/C(=N\N=C(/CC)c1ccc[nH]1)c1ccc[nH]1	17013863	SUCCMOODTJHHIP-JYFOCSDGSA-N	242.326	3.356	30	40	BGEB	
C=CC[C@H](O)c1ccccc1Br	43560700	HRJSZAWYUFGFTL-JTQLQIEISA-N	227.101	3.059	30	40	BGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cccc(F)c1	95632430	QXKBNWDOKRHHDS-SWLSCSKDSA-N	234.314	3.364	30	40	BGEB	
CCCCO/C=C/C(=O)c1cccc(F)c1	96308286	QDVRVABDVCOPLB-VQHVLOKHSA-N	222.259	3.339	30	40	BGEB	
C[C@@H]1CCCC[C@@H]1CN1CCC(C#N)CC1	97372998	SWXGZMBLXJERNR-TZMCWYRMSA-N	220.360	3.048	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccs1	1565520344	NYNNHWJEPFWUPU-PHIMTYICSA-N	248.351	3.463	30	40	BGEB	
CC(=O)Nc1sc2c(c1C#N)[C@@H](C)CCC2	507659	GAOSRFVZZVKSAS-ZETCQYMHSA-N	234.324	3.018	30	40	BGEB	
CC[C@@H](CC#N)n1nc(C(F)(F)F)cc1C	12395779	VESHRDIOBWQKEO-QMMMGPOBSA-N	231.221	3.075	30	40	BGEB	
CC(C)(C)C(=O)/C=C\c1ccccc1F	17197560	JTNMTTYBTVIDFU-HJWRWDBZSA-N	206.260	3.454	30	40	BGEB	
C[C@H](N/C=C1/CCCCC1=O)[C@H]1C[C@H]2CC[C@H]1C2	107465173	XXNRRSHGEMMAGO-RPEIMQFDSA-N	247.382	3.428	30	40	BGEB	
CCCCCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1	1733605	OWNYXFZWMKXXAU-HIFRSBDPSA-N	248.322	3.034	30	40	BGEB	
CCCSc1nc(C)c(C)c(C)c1C#N	3186181	SPIBQRQTSNWQFC-UHFFFAOYSA-N	220.341	3.381	30	40	BGEB	
C/C=C(/C)[C@](C#N)(CCCC)C(=O)OCC	16929716	BWRCRRIQPQKMKL-TUOYRWMMSA-N	223.316	3.216	30	40	BGEB	
CC(C)=N/N=c1\[nH]c2cc(C)cc(C)c2s1	45888606	IIGDKRIJNRFNKH-UHFFFAOYSA-N	233.340	3.143	30	40	BGEB	
Cc1ccc(-c2ccc(C#N)c(C)n2)cc1	59291602	GUKYQGOZCSPVGN-UHFFFAOYSA-N	208.264	3.237	30	40	BGEB	
Cc1cccc(Nc2ccncc2C#N)c1	259703282	LIONTWTWQFRQBK-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
COc1ccc(Cl)cc1/N=C/c1cccn1C	409099533	OESIIIWQRUYATM-OQLLNIDSSA-N	248.713	3.438	30	40	BGEB	
COc1ccc(/C=C/C(=O)C(C)(C)C)cc1	1624838	PZWWXCPIPRJHNG-JXMROGBWSA-N	218.296	3.324	30	40	BGEB	
C=CCNCc1ccc(Cl)cc1Cl	6855894	OBYDBQYKTMRHMK-UHFFFAOYSA-N	216.111	3.269	30	40	BGEB	
N#Cc1ccc(NCc2nc3ccccc3o2)cc1	9465967	XWJSWNFEWRFOQI-UHFFFAOYSA-N	249.273	3.312	30	40	BGEB	
N#CCc1c(-c2ccccn2)[nH]c2ccccc12	13284363	RXNGYDUNRICTEV-UHFFFAOYSA-N	233.274	3.296	30	40	BGEB	
O/N=C1/C[C@H](c2ccccc2)c2ccsc21	22996414	ABBGZYDQYWORFI-QTQPHVRFSA-N	229.304	3.462	30	40	BGEB	
C=C1[C@H](O)C[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	33952313	DJYWGTBEZVORGE-BJEMGHAFSA-N	220.356	3.386	30	40	BGEB	in-vitro
O=C(/C=C/c1ccc(Cl)cc1)[C@@]12CCC[C@H]1O2	100019821	HBAJHGLMERDARC-AMVTZNPPSA-N	248.709	3.244	30	40	BGEB	
COc1ccc(N/C=C2\CCCCC2=O)cc1	103909355	OCLMMJLZDJWQAW-ZHACJKMWSA-N	231.295	3.134	30	40	BGEB	
Cc1ccccc1N/C=C/C(=O)c1ccco1	409179910	PRUOZZHZXVMZTE-CMDGGOBGSA-N	227.263	3.397	30	40	BGEB	
N#Cc1c[nH]c2cc(C(F)(F)F)ccc12	83289583	LHODSXHUFFSAOM-UHFFFAOYSA-N	210.158	3.058	30	40	BGEB	
CCOC1=C(F)C(F)(F)C(F)(F)C1(F)F	94986134	ZLQYTEAGUABJEM-UHFFFAOYSA-N	238.102	3.124	30	40	BGEB	
N#Cc1ccc(NCCC2=CCCCC2)c(N)c1	225497600	CBPSPLXCMBPFKA-UHFFFAOYSA-N	241.338	3.443	30	40	BGEB	
N#CC(C#N)=NNc1ccc(-c2ccccc2)cc1	1465998	MZQATQPCYMDQSE-UHFFFAOYSA-N	246.273	3.169	30	40	BGEB	
N#Cc1ccc2c(ccc3ccccc32)n1	1715342	QAUWDZGWYCICEZ-UHFFFAOYSA-N	204.232	3.260	30	40	BGEB	
COc1ccccc1N[C@@H](C#N)c1cccs1	15019451	FBJPTUSRPDRHRZ-NSHDSACASA-N	244.319	3.433	30	40	BGEB	
N#Cc1ccccc1OCC1CCCC1	41639595	YEKGMQXZUWVUOK-UHFFFAOYSA-N	201.269	3.127	30	40	BGEB	in-vitro
N#Cc1cccc(-c2csc(Cl)n2)c1	69637466	LRBDGCJTEHSGIE-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	
CCS[C@@H]1CCC[C@@H]1Nc1ccc(C#N)cn1	78996794	YLLUQXOIBOYPCJ-NWDGAFQWSA-N	247.367	3.039	30	40	BGEB	
Cc1cc(C#CC2(O)CCCC2)ccc1Cl	95631691	WMZGWXDGAVOTNZ-UHFFFAOYSA-N	234.726	3.305	30	40	BGEB	
N#Cc1c(N)oc(-c2ccoc2)c1-c1ccco1	260431	VIGZRBKUIWAODQ-UHFFFAOYSA-N	240.218	3.253	30	40	BGEB	
C=C1CN=C(Nc2ccc(Cl)cc2)S1	1644594	ZEVIXJJHYFEMJX-UHFFFAOYSA-N	224.716	3.368	30	40	BGEB	
C=C(C)[C@H]1CC[C@@H](C)O[C@H]1CNCc1ccco1	4027299	QFRCDAQAQCMDPU-YUELXQCFSA-N	249.354	3.129	30	40	BGEB	
Cc1noc2c1[C@@H](C(C)C)C1=C(CCCC1=O)N2	20727407	YVDQTOHNUXIAND-LLVKDONJSA-N	246.310	3.155	30	40	BGEB	
N#Cc1c(F)cccc1NCc1cccc(F)c1	35237050	UNGQYRDCPLVQEJ-UHFFFAOYSA-N	244.244	3.449	30	40	BGEB	
Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C	483251	SWDFUROZVGINMA-UHFFFAOYSA-N	248.351	3.365	30	40	BGEB	
O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21	2250400	CGEPCQCFEDJZSP-UHFFFAOYSA-N	247.297	3.067	30	40	BGEB	
COc1ccc2c(N=[N+]=[N-])cc(C)nc2c1	16942241	QGHIMEJJRMQDTF-UHFFFAOYSA-N	214.228	3.494	30	40	BGEB	
CC(=O)[C@H](C#N)c1cccc2ccccc12	22126406	XTTACCFJXCXIIH-AWEZNQCLSA-N	209.248	3.036	30	40	BGEB	
Cc1cc(/C=N/O)cnc1SC(C)(C)C	72222809	SSBDOOBTSHABJV-NTUHNPAUSA-N	224.329	3.089	30	40	BGEB	
CCCn1c(CC#N)nc2cc(C)c(C)cc21	76561689	QDPXKNIGJDPRMI-UHFFFAOYSA-N	227.311	3.129	30	40	BGEB	
CC1=CCN(c2cc(Cl)ccc2C#N)CC1	89919777	SWRYFRFLVNOEGN-UHFFFAOYSA-N	232.714	3.368	30	40	BGEB	
CCCCCCCCCOC[C@@H]1CO1	1565887	KEKXMAURKVLACV-GFCCVEGCSA-N	200.322	3.152	30	40	BGEB	
COc1ccccc1-n1cccc(C#N)c1=S	1585618	WCSFTKVKLCLCKD-UHFFFAOYSA-N	242.303	3.087	30	40	BGEB	
O=C1/C(=C\c2ccccc2)Sc2cc[nH]c21	1601582	KQCXLNZGVDLLSJ-DHZHZOJOSA-N	227.288	3.344	30	40	BGEB	
C(=N/c1cnc2ccccc2c1)\c1ccccn1	17380739	VSXVCNZQHCSOQQ-LICLKQGHSA-N	233.274	3.380	30	40	BGEB	
C=C[C@@H](CC(C)C)NCc1ccccc1	34061548	VWZZWYPAUHOFME-AWEZNQCLSA-N	203.329	3.377	30	40	BGEB	
CC[C@H](C)Nc1ccc(C#N)c(Cl)c1	36963965	VHOUAWFVLFVBBP-QMMMGPOBSA-N	208.692	3.422	30	40	BGEB	
N#CCc1c(Cl)cccc1C(F)(F)F	39712933	MJCPWXFGJWYXER-UHFFFAOYSA-N	219.593	3.425	30	40	BGEB	
C=C(Cl)Cc1ccc(C(=O)OCC)s1	43209546	XCHHYWSJLCGRAI-UHFFFAOYSA-N	230.716	3.220	30	40	BGEB	
CC(C)(C)[C@H](C#N)NC(=O)CCC1CCCC1	75094353	HFWLGFZIOMCFSB-LBPRGKRZSA-N	236.359	3.011	30	40	BGEB	
N#Cc1c(F)cc(Cl)cc1Br	95803125	JURQSGAZGLRMIL-UHFFFAOYSA-N	234.455	3.113	30	40	BGEB	
C=C(C)[C@H](Oc1cccc(C#N)c1C#N)C(C)C	95864347	KSGXTVUFDQHWMW-HNNXBMFYSA-N	240.306	3.409	30	40	BGEB	
Fc1ccc(/N=C/c2ccco2)cc1F	3239229	HAZSUNNEVUXXIJ-VGOFMYFVSA-N	207.179	3.308	30	40	BGEB	
C=C(C)[C@H](NC(=O)OC(C)(C)C)C(C)C	34481877	WUTBFRUDHPSVMM-JTQLQIEISA-N	213.321	3.112	30	40	BGEB	
CN1C=CC(=C/C=C2/C=C(Cl)C=CC2=O)C=C1	334139374	CDIVWDSFUXVNCK-BASWHVEKSA-N	245.709	3.074	30	40	BGEB	
Oc1ccc(Cl)cc1/N=C/c1ccco1	3240767	ICJISLWERMRRBT-NTUHNPAUSA-N	221.643	3.389	30	40	BGEB	
C[C@@H]1CCCN(/C(S)=N\Cc2ccccc2)C1	8691195	UQQOJWPQFWPPJL-GFCCVEGCSA-N	248.395	3.204	30	40	BGEB	
N#CCCCSc1ccc(C#N)cc1F	96422161	VOKUSWNTGJUPOO-UHFFFAOYSA-N	220.272	3.093	30	40	BGEB	
C=C(C)C(=O)c1ccccc1OC(F)F	169190993	KLMNJFWELOSJNP-UHFFFAOYSA-N	212.195	3.047	30	40	BGEB	
CCC/C=C1\CCC[C@@](C)(C(C)=O)C1=O	1615574	RDKKHGFILBVXQS-HJTPGIPUSA-N	208.301	3.061	30	40	BGEB	
Cc1ccsc1C(=O)Oc1ccc(C#N)cc1	3279845	MMBIZGUMURFEEF-UHFFFAOYSA-N	243.287	3.147	30	40	BGEB	
C[C@@H]1CN/C(=N\c2ccc(Cl)cc2)S1	3426676	WBCHBCZAMXRRNH-SSDOTTSWSA-N	226.732	3.052	30	40	BGEB	in-vitro
COc1ccccc1OCCCC(C)(C)C#N	57713478	PPMISFOPCZNVJN-UHFFFAOYSA-N	233.311	3.404	30	40	BGEB	
CCS[C@H]1CC[C@H](N(C)CCCCC#N)C1	76071013	LCOHTCUFVNBJCL-STQMWFEESA-N	240.416	3.286	30	40	BGEB	
CC(C)=CC(=O)c1ccc(OC(F)F)cc1	169144797	DXVHZBVEWVELHU-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
Cc1cc(C)n2c3c(c(C#N)c2n1)CCCCC3	4015335	UJWWAHSOMBVBSQ-UHFFFAOYSA-N	239.322	3.092	30	40	BGEB	
C=C[C@@H](CC(C)C)NC(=O)OC(C)(C)C	34202425	OOYLKAHPLMLJPK-JTQLQIEISA-N	213.321	3.112	30	40	BGEB	
CS[C@@](C)(C/C(=N/O)C1CC1)C1CC1	40166293	ROZQRMOXGPTBEZ-NIANNCQZSA-N	213.346	3.148	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1cc(F)cc(F)c1	95631896	QKRGFMGTBLUBBK-CQSZACIVSA-N	238.277	3.258	30	40	BGEB	
C#Cc1cccc(NCc2cccc3cn[nH]c23)c1	96003885	DDOOTMAVOPQAPY-UHFFFAOYSA-N	247.301	3.156	30	40	BGEB	
COc1cc(F)c(C(=O)C=C(C)C)cc1F	309509935	OTVPROKQLOSRCX-UHFFFAOYSA-N	226.222	3.122	30	40	BGEB	
CC[C@H](c1ccco1)[C@H](C#N)C(=O)OC(C)(C)C	1701778	BAQZABMJCMGYFW-QWRGUYRKSA-N	249.310	3.255	30	40	BGEB	
N#Cc1sc(NCc2ccccc2)nc1Cl	4107397	OCPNERFBUSGKFO-UHFFFAOYSA-N	249.726	3.280	30	40	BGEB	
CCOc1ccc2ncc(C#N)c(Cl)c2c1	19509647	SOVBAZRGYMSSHL-UHFFFAOYSA-N	232.670	3.159	30	40	BGEB	
OCCC#Cc1ccc(-c2ccccc2)cc1	37543695	DAUUHDSUUBPBIR-UHFFFAOYSA-N	222.287	3.088	30	40	BGEB	
C[C@H](OC[C@H]1CO1)c1ccc(C(F)(F)F)cc1	95096361	LKMQSHIZCNSISK-KWQFWETISA-N	246.228	3.182	30	40	BGEB	
COc1ccc([C@@H](C#N)C2=CCC2)cc1OC	675082742	BHNGXJHLCCIVIV-LBPRGKRZSA-N	229.279	3.031	30	40	BGEB	
ON=C1Cc2ccccc2-c2ccccc2C1	4805074	YBAMUWQJXPOCMD-UHFFFAOYSA-N	223.275	3.282	30	40	BGEB	
Cc1ccccc1/N=C(/NO)c1ccccc1	16954566	IJTCPECKRHZGLE-UHFFFAOYSA-N	226.279	3.052	30	40	BGEB	
CC1(C)CC(=O)C(O)=C1C1CCCCC1	21995546	DYYAGIYIQCVAGN-UHFFFAOYSA-N	208.301	3.378	30	40	BGEB	
CSc1ccc(Br)cc1C#N	34017393	FFLMNCXMIQWPEO-UHFFFAOYSA-N	228.114	3.043	30	40	BGEB	
COc1ccccc1C(C)(C)NCCCCC#N	69878954	VPZQOMIVKGNOKE-UHFFFAOYSA-N	246.354	3.214	30	40	BGEB	
Cc1noc(/N=C\c2ccccc2)c1C	104135385	LQGHNAPMNCRCME-JYRVWZFOSA-N	200.241	3.042	30	40	BGEB	
C=CCn1c(CO)ccc1Cc1ccc(C)cc1	226029774	POGUDPCRLFZRTO-UHFFFAOYSA-N	241.334	3.066	30	40	BGEB	
Fc1ccccc1/C=N/Nc1ccccc1	6240652	WPFIBPMJEYJGMZ-XNTDXEJSSA-N	214.243	3.272	30	40	BGEB	
Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C	58453666	CKNMLYBGTXKOSU-NSHDSACASA-N	245.326	3.033	30	40	BGEB	
Cc1ccc(/N=C2\OC(=O)c3ccccc32)cc1	100251288	DOAXVMSTPLVTNT-PEZBUJJGSA-N	237.258	3.244	30	40	BGEB	
CC[C@H](C)/N=C/c1c(Cl)nc2sccn12	100329226	NQYVQAKAKCIQBT-NYYVKIQXSA-N	241.747	3.267	30	40	BGEB	
C[C@@H](C(=O)O)c1ccc(C=C2CCCC2=O)cc1	1962721554	LQCIKPYFWJPEDQ-SNVBAGLBSA-N	244.290	3.011	30	40	BGEB	
C=CCCCCCCCC[C@@](C)(N)C(=O)O	1664676	NIZDOMFZGSADGL-CYBMUJFWSA-N	227.348	3.095	30	40	BGEB	
N#CC1(/N=N/C2(C#N)CCCC2)CCCC1	12410283	CUYHZUQBWIJJCT-FOCLMDBBSA-N	216.288	3.111	30	40	BGEB	
CC(=O)Nc1ccc(SCCCC#N)cc1	16248521	WOMHUJKUWREHKF-UHFFFAOYSA-N	234.324	3.041	30	40	BGEB	
CC(C)[C@H](C)Nc1c(F)cc(C#N)cc1F	68622562	XSJXGBRQLSPBRG-QMMMGPOBSA-N	224.254	3.293	30	40	BGEB	
FC(F)(F)/C(Cl)=N/Nc1ccccc1	205924111	PBESXTNDUVPZOK-AUWJEWJLSA-N	222.597	3.213	30	40	BGEB	
O=C1C(c2ccccc2)=C(O)c2ccccc21	1925	AAZXOZJBHDWFHY-UHFFFAOYSA-N	222.243	3.309	30	40	BGEB	biogenic
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NC(C)(C)C)C2	1448528	YFHUIBVOBWLDFX-IAQYHMDHSA-N	235.371	3.284	30	40	BGEB	
CCCCCCCCCC(=O)CC(=O)OC	2575222	FHTQHJAYSZFNSI-UHFFFAOYSA-N	228.332	3.259	30	40	BGEB	
CSc1ccc(/C=N/Nc2ccccn2)cc1	5694566	DAYVDJPXCDPQEI-XNTDXEJSSA-N	243.335	3.250	30	40	BGEB	
C/C(=C/C(=O)c1ccc(Cl)s1)N(C)C	5827763	UATMBTPAALTIPE-SREVYHEPSA-N	229.732	3.050	30	40	BGEB	
Clc1ccccc1CN/N=C/c1ccco1	8811413	UNCZYINXWUSDHB-OQLLNIDSSA-N	234.686	3.057	30	40	BGEB	
N#Cc1cccc(Oc2ccc(C=O)cc2)c1	20079357	VKFCACSYPRATBI-UHFFFAOYSA-N	223.231	3.163	30	40	BGEB	
CCCCC#Cc1ccc(OC)c(OC)c1	95631936	DRQZPAZORYKROU-UHFFFAOYSA-N	218.296	3.246	30	40	BGEB	
C/N=C(\c1ccccc1Cl)C1(O)CCCC1	100061495	FJGPXUPMNZOTLX-NTCAYCPXSA-N	237.730	3.064	30	40	BGEB	
CCO/C=N\c1sc2c(c1C#N)CCCC2	100363387	XMUXXXWYGASJFY-ZSOIEALJSA-N	234.324	3.195	30	40	BGEB	
O=c1cccccc1NN=C1CCCCCC1	550100	YGYAZUKPUIWLCE-UHFFFAOYSA-N	230.311	3.169	30	40	BGEB	
O=C[C@]1(F)CC1(c1ccccc1)c1ccccc1	4934341	HHQIYRXCDLOJOU-OAHLLOKOSA-N	240.277	3.284	30	40	BGEB	
C/C(=C\C(=O)c1cccc2ccccc12)N(C)C	22126594	KWZNXLHCHUUOPJ-VAWYXSNFSA-N	239.318	3.488	30	40	BGEB	
N#C[C@H](CC(=O)O)c1ccc(Cl)cc1Cl	34573370	YPWDURPSIHDKSW-LURJTMIESA-N	244.077	3.075	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(F)c(C)c1	95632354	ITATZFLTNGBHTL-CQSZACIVSA-N	234.314	3.427	30	40	BGEB	
C=CCC[C@H](N[C@H]1CCOC1)c1ccccc1	95983726	SXBCJLVCFWFEHH-GJZGRUSLSA-N	231.339	3.072	30	40	BGEB	
NC(=S)c1ccccc1/N=C/c1cccs1	17106812	RSSYVFSJNJKHSZ-RIYZIHGNSA-N	246.360	3.133	30	40	BGEB	
N#Cc1cnc2c(Cl)cccc2c1Cl	19517592	IZGNHLBOERHWBQ-UHFFFAOYSA-N	223.062	3.413	30	40	BGEB	in-vitro
C/C(=N/c1ccccc1[N+](=O)[O-])OCC(C)C	104065663	STUHNZZLRPRFMM-RAXLEYEMSA-N	236.271	3.317	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N\c2ccccc2)c1	104138536	FJAUVLILDZGNSX-UVTDQMKNSA-N	226.235	3.345	30	40	BGEB	
C=C(C)C(=O)c1ccc(Br)cc1F	166084346	ZSYOBPJIKMMAPX-UHFFFAOYSA-N	243.075	3.347	30	40	BGEB	
N#CCc1nc(-c2cc(F)ccc2F)cs1	3278562	XRMYMZPVRXRFAY-UHFFFAOYSA-N	236.246	3.154	30	40	BGEB	
CCN(CC)CC[C@@H](C#N)c1ccccc1	5848129	VZLDFHGDPJUSLD-AWEZNQCLSA-N	216.328	3.026	30	40	BGEB	
N#Cc1ccc(Sc2cccs2)nc1	20078155	SNJBGASBLVQMOH-UHFFFAOYSA-N	218.306	3.166	30	40	BGEB	
COc1ccc(C2(C#N)CCCC2)cc1F	75933843	GMYWKCGDSRRWGP-UHFFFAOYSA-N	219.259	3.170	30	40	BGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1n1ccc2ccccc21	100988693	CITRDFTYPMNYOY-CCMPKRRASA-N	240.306	3.443	30	40	BGEB	
Cc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1	104217632	QXQWZMAEJYCEIG-SXGWCWSVSA-N	239.274	3.474	30	40	BGEB	
C[C@H](C#C[Si](C)(C)C)Nc1ccccc1	195807697	DFDKAPSOOLPIJK-GFCCVEGCSA-N	217.388	3.368	30	40	BGEB	
CC(C)([C@@H]1CC[C@@H]2O[C@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1	238809037	HVMHLMJYHBAOPL-WCQYUDONSA-N	236.355	3.148	30	40	BGEB	
COc1cccc(/C=N/c2ccccc2C)c1O	65291	FGMRQNNAHAFJGA-MHWRWJLKSA-N	241.290	3.460	30	40	BGEB	
C[C@@H](C#N)Sc1nc(-c2ccccc2)c[nH]1	27659886	GSKWTRIQQDKILZ-VIFPVBQESA-N	229.308	3.081	30	40	BGEB	
CCCCCCCC(=O)OCc1cccnc1	100069927	KFPOCDRTBYFTBE-UHFFFAOYSA-N	235.327	3.485	30	40	BGEB	
C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	104253399	QMKCXBNMSMSEMY-JOBJLJCHSA-N	238.294	3.182	30	40	BGEB	
C=CCC[C@@H]1O[C@H](OCC)C[C@@H](CCC=C)O1	4783615	YAHGIINGLRMFES-RDBSUJKOSA-N	240.343	3.413	30	40	BGEB	
N#C[C@@H](c1ccc(Cl)cc1)N1CCCCC1	19934432	PPYDNPHTHIAPTR-ZDUSSCGKSA-N	234.730	3.391	30	40	BGEB	
C[C@@H](C#N)Sc1ccccc1Br	40474150	FXNSLUAKEYCSGE-ZETCQYMHSA-N	242.141	3.453	30	40	BGEB	
Cc1ccccc1/N=C\c1ccc2c(c1)OCO2	100104401	VWZPXXBBFSLBEW-SXGWCWSVSA-N	239.274	3.474	30	40	BGEB	
CC[C@@H](C)n1nc(C2CCCCC2)c(C#N)c1N	225832804	WFJNRFLQKROYAL-SNVBAGLBSA-N	246.358	3.356	30	40	BGEB	
CC1=CC[C@H]2N=C(c3ccccc3)C[C@@]2(C)C1=O	4429019	PFVDLRROPRIHAT-GDBMZVCRSA-N	239.318	3.173	30	40	BGEB	
N#C[C@@]1(c2ccccc2)N=N[C@H]2CCCC[C@H]21	5081666	TYNSGSXOSWYHOS-RDBSUJKOSA-N	225.295	3.430	30	40	BGEB	
N#Cc1c(/N=C/c2ccco2)sc2c1CCC2	12341693	RNNWAKHOFWQFNG-OVCLIPMQSA-N	242.303	3.452	30	40	BGEB	
Cc1nn(-c2ccccc2)c(N=[N+]=[N-])c1[N+](=O)[O-]	16249339	MHUBPTRCKLMOSF-UHFFFAOYSA-N	244.214	3.031	30	40	BGEB	
C/C=C(\CCC)[C@@](C#N)(CC)C(=O)OCC	16929829	JEFKVMBESBTDQR-VKUYVZBCSA-N	223.316	3.216	30	40	BGEB	
Cc1ccc(F)cc1C#Cc1cccc(N)c1	37547764	IQWSBAJGJGEABE-UHFFFAOYSA-N	225.266	3.116	30	40	BGEB	
CC(C)C[C@H](C#N)NC(=O)CCC1CCCC1	69451219	MOQSKDGBADHHFC-CYBMUJFWSA-N	236.359	3.011	30	40	BGEB	
Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1	100003661	REONECMWKZYBTN-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
Cc1cc(F)ccc1C#C[Si](C)(C)C	238532161	WZQBKRXOBYALGP-UHFFFAOYSA-N	206.336	3.363	30	40	BGEB	
Cc1ccccc1COc1cccc(C#N)c1	11885921	GIGZYORHJKOFOF-UHFFFAOYSA-N	223.275	3.446	30	40	BGEB	
Clc1ccc(NN=C2CCCCCC2)nn1	44867377	AAGMARBZRYZIJN-UHFFFAOYSA-N	238.722	3.252	30	40	BGEB	
N#CC1(COc2ccccc2Cl)CCC1	85390386	KKGUVEDSSNDXHY-UHFFFAOYSA-N	221.687	3.413	30	40	BGEB	
F[C@@H](CC(F)(F)F)C(F)(F)C(F)(F)F	95681931	ODOQEDLJVNKDMU-REOHCLBHSA-N	234.061	3.475	30	40	BGEB	in-vitro
C[C@@H]1CCCC[C@H]1CN1CCC(C#N)CC1	97373001	SWXGZMBLXJERNR-OCCSQVGLSA-N	220.360	3.048	30	40	BGEB	
C/C(=N\O)c1ccc(Cl)c(Cl)c1	100016469	LMETXBMWXOYVAN-VZUCSPMQSA-N	204.056	3.192	30	40	BGEB	in-vitro
CCC(CC)C(=O)c1cccc(F)c1C#N	309191592	OSMMSGAIXXZZGD-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
CN(C)c1sc(C#N)cc1-c1ccccc1	1395836	CMVLEJBXUUJMCN-UHFFFAOYSA-N	228.320	3.353	30	40	BGEB	
C=CCNC(=S)Nc1ccc(C)c(Cl)c1	7558685	BRUNPINJHAMEJP-UHFFFAOYSA-N	240.759	3.121	30	40	BGEB	
CCCCC(CCC#N)(CCC#N)C(C)=O	39929352	JXYZLVAZJYJFHB-UHFFFAOYSA-N	220.316	3.360	30	40	BGEB	
CCc1nc(COc2ccc(C#N)cc2)cs1	42237829	NZFBARPILGNEES-UHFFFAOYSA-N	244.319	3.156	30	40	BGEB	
N#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1	62619539	ICUJVTKZUNIFAB-UHFFFAOYSA-N	240.218	3.259	30	40	BGEB	
OC1(C#Cc2ccc(Cl)c(F)c2)CCCC1	95633383	PBXNGHXFPFVOMO-UHFFFAOYSA-N	238.689	3.136	30	40	BGEB	
Cc1cc(CC#N)c(F)c(C(F)(F)F)c1	98210866	OIVGYQVRNXNXCD-UHFFFAOYSA-N	217.165	3.219	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(C)o2)c(O)c1	125081	XGZODPVBKWSTTK-RIYZIHGNSA-N	215.252	3.353	30	40	BGEB	
CCC(C)(C)C(=O)c1ccc(C#N)cc1	2514182	BZAILRPPXKVCQH-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
C(=N/CCc1ccccc1)\c1ccccc1	3139055	OOBAKFDIGIHHOM-DTQAZKPQSA-N	209.292	3.348	30	40	BGEB	in-vitro
C=CC[C@H]1NC(C)(C)Cc2ccccc21	19312539	BHIURJONZDVGCU-CYBMUJFWSA-N	201.313	3.228	30	40	BGEB	
Cc1ccc(COc2ccc(C#N)cc2N)cc1	42410771	IPKVMAURYQHMMB-UHFFFAOYSA-N	238.290	3.028	30	40	BGEB	
CCC/C=N/Nc1nc2ccccc2s1	4066055	DLHMBOYBFULFTE-XYOKQWHBSA-N	219.313	3.494	30	40	BGEB	
CCO/C=C/C(=O)c1cc(C)ccc1C	82545889	AMXVLLHAGYTFJE-BQYQJAHWSA-N	204.269	3.036	30	40	BGEB	
C=C(C)[C@@H](Oc1cccc(C#N)c1C#N)C(C)C	95864346	KSGXTVUFDQHWMW-OAHLLOKOSA-N	240.306	3.409	30	40	BGEB	
CN(c1ccccc1)[C@H](C#N)CC(C)(C)C	1574887	JPFLJPXURPUVSO-ZDUSSCGKSA-N	216.328	3.451	30	40	BGEB	
CCCCCCCSCC(=O)OCC	1603329	CXYFAPWYLWMPID-UHFFFAOYSA-N	218.362	3.253	30	40	BGEB	
CO/N=C/C(C)(C)Sc1ccc(C)cc1	3134242	WCWCTKSTPRSAHH-UKTHLTGXSA-N	223.341	3.498	30	40	BGEB	
CCC(=O)N=C(c1ccccc1)c1ccccc1	3203590	BRTSAAWJKSZUPT-UHFFFAOYSA-N	237.302	3.461	30	40	BGEB	
CO[C@@H]1CC[C@]2(C)[C@H](C)[C@@H](C)C[C@@H]3O[C@@]32C1	4962794	RDEKXMCTWLLZAT-OKDXSUHISA-N	224.344	3.005	30	40	BGEB	
COc1ccc(C)cc1/N=C\c1ccccc1O	5287357	WDDUBXBSRDQHQW-YBEGLDIGSA-N	241.290	3.460	30	40	BGEB	
N#C[C@@H](c1c[nH]c2ccccc12)N1CCCCC1	19797950	PWLLIXJOQFRJEM-HNNXBMFYSA-N	239.322	3.218	30	40	BGEB	
Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1	19801436	YUVNMLUGMVBZSG-UHFFFAOYSA-N	237.306	3.015	30	40	BGEB	
O=C1C(=C2CCCCC2)Oc2cc(O)ccc21	40162801	AORXDXVOXDLFST-UHFFFAOYSA-N	230.263	3.186	30	40	BGEB	
CCOc1ccc(CC#N)cc1C(F)(F)F	71867338	DMJJFPFYFKGPBW-UHFFFAOYSA-N	229.201	3.170	30	40	BGEB	
N#Cc1csc(CNc2ccc(Cl)cn2)c1	97045303	XVJVSDRYIRVSHR-UHFFFAOYSA-N	249.726	3.280	30	40	BGEB	
CCC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N	20552505	GRSDCHAMJZLHBN-SECBINFHSA-N	233.271	3.067	30	40	BGEB	
CC(=O)/C=C1/Nc2cc(C(C)(C)C)ccc2O1	40545714	CSWCGNLAHCEGDF-QPEQYQDCSA-N	231.295	3.219	30	40	BGEB	
C[C@@H](O)CC#Cc1ccc(-c2ccccc2)cc1	95632837	PPFQJGJJXIXAFK-CQSZACIVSA-N	236.314	3.476	30	40	BGEB	
Cc1cc(Cl)ccc1C#C[C@@H](O)C(C)C	95633451	UOPSYSXHMRVYJQ-CYBMUJFWSA-N	222.715	3.017	30	40	BGEB	
CCOC(=O)c1ccc(C(=O)C=C(C)C)s1	309198345	VSISSTFTWBBVOB-UHFFFAOYSA-N	238.308	3.074	30	40	BGEB	
O=C1C(=O)c2ccccc2C=C1C1CCCCC1	1674767	RPKMCMLKKJRAHK-UHFFFAOYSA-N	240.302	3.416	30	40	BGEB	
C(=N/Nc1ncc2ccccc2n1)\c1ccccc1	4837650	DFFHMHZDNRYCKP-LICLKQGHSA-N	248.289	3.076	30	40	BGEB	
Cc1ccccc1-c1nnc(S[C@@H](C)C#N)o1	5434950	DDNUCEUMWCHTFZ-VIFPVBQESA-N	245.307	3.049	30	40	BGEB	
C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	17158287	QMKCXBNMSMSEMY-NFLUSIDLSA-N	238.294	3.182	30	40	BGEB	
CC[C@@H]1CCCC[C@H]1N(C)c1ccc(C#N)cn1	84735474	QAEMIAWMVSNQFO-ZIAGYGMSSA-N	243.354	3.358	30	40	BGEB	
C=CCNCc1cccc2nc3ccccc3nc12	85390718	MICSMTSFBWRLIM-UHFFFAOYSA-N	249.317	3.059	30	40	BGEB	
C=CCOc1c(C)cc(Cl)cc1C=O	91602498	XLTUTBNRYNNIKX-UHFFFAOYSA-N	210.660	3.026	30	40	BGEB	
O=C1C=CC=C/C1=C1\Nc2ccccc2S1	100800435	NSDGEQWRYXOZLN-LCYFTJDESA-N	227.288	3.111	30	40	BGEB	
COc1ccc(-n2cccc2C#N)cc1Cl	223736399	QNQONKORCAFYIO-UHFFFAOYSA-N	232.670	3.011	30	40	BGEB	
C#C[C@@H](NC(C)(C)CC(C)(C)C)C(C)C	5457003	AHHSESSZUYVNQG-GFCCVEGCSA-N	209.377	3.449	30	40	BGEB	
C=CCC[C@H](C)Nc1cccc(C(=O)NC)c1C	97113327	UPEWAOADCPIXHB-NSHDSACASA-N	246.354	3.121	30	40	BGEB	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1CCCCC#N	75838078	ZIRPOEVAAJJRGV-MCIONIFRSA-N	220.360	3.333	30	40	BGEB	
CCO[C@H](C)OCC#Cc1cc(C)c(C)cc1C	95633865	AVQCMQAEYGJNEY-HNNXBMFYSA-N	246.350	3.362	30	40	BGEB	
Oc1ccc(/N=C/c2ccccc2F)cc1	244779	SARCWNKZCKUGPM-OQLLNIDSSA-N	215.227	3.282	30	40	BGEB	
N#Cc1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1	794902	KASWXPQQAPAREP-BQYQJAHWSA-N	240.218	3.066	30	40	BGEB	
Cc1cc(C#N)ccc1OCc1ccc(C#N)cc1	58203508	GXNCKWHOPIFLQA-UHFFFAOYSA-N	248.285	3.317	30	40	BGEB	
CCCCCCCC(=O)Nc1cc(C)nc(C)n1	100986384	IJEABCCZMRJIRY-UHFFFAOYSA-N	249.358	3.392	30	40	BGEB	
Cc1ccccc1COc1cccc(/C=N\O)c1	103841271	URBVCDSEAABVKG-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
Cc1ccc(/C=N/C[C@@H](O)c2ccccc2)cc1	244665	VALXARUKZDDWTJ-PCJMVEANSA-N	239.318	3.148	30	40	BGEB	
O=C(c1ccccc1)[C@H]1O[C@@H]1c1cccs1	506601	APSUDWORIWXPLH-CHWSQXEVSA-N	230.288	3.071	30	40	BGEB	
O=C(Sc1ccccc1)[C@@H]1OC12CCCCC2	1762174	HOAVZFYGAULHBP-LBPRGKRZSA-N	248.347	3.407	30	40	BGEB	
C[C@@H]1C[C@@H](C)CN(Cc2ccccc2C#N)C1	19804724	PQFZKJDJTXLSCY-CHWSQXEVSA-N	228.339	3.036	30	40	BGEB	
C#Cc1cccc(NCc2ccc(C#N)cc2)c1	19876918	LHHCRUJNPBADPI-UHFFFAOYSA-N	232.286	3.152	30	40	BGEB	
N#CC1(c2ccc(Cl)cc2)CCC(=O)CC1	39188436	CLNXKPRXMYQSOL-UHFFFAOYSA-N	233.698	3.244	30	40	BGEB	
C=CCc1cccc(O[C@@H]2CCCCO2)c1	43505165	ZVESZDBWRAJPIJ-CQSZACIVSA-N	218.296	3.321	30	40	BGEB	
C=CCSc1nnc(C)n1-c1cccc(C)c1	58024234	VSHJUXSBBOLNMJ-UHFFFAOYSA-N	245.351	3.162	30	40	BGEB	
Cc1ccc(C#N)cc1NC(=O)N[C@H](C)C(C)C	69591331	CKNMLYBGTXKOSU-LLVKDONJSA-N	245.326	3.033	30	40	BGEB	
CC(C)(C)c1cc(Cl)c(O)c(C#N)c1	144572806	ZLKFKNNSDMWXJQ-UHFFFAOYSA-N	209.676	3.215	30	40	BGEB	
COc1cccc(/C=N/c2cccc(C)c2)c1O	62895	SRAOQWUHLRSHSQ-MHWRWJLKSA-N	241.290	3.460	30	40	BGEB	
N#C[C@@H]1CC12c1ccccc1C(=O)c1ccccc12	4973024	IVTCZOMFBSTWLB-NSHDSACASA-N	245.281	3.061	30	40	BGEB	
C=C(C)CNC(=S)Nc1ccc(Cl)cc1	5480714	ZSMWCRJTYLYRJD-UHFFFAOYSA-N	240.759	3.203	30	40	BGEB	
CCCCOc1ccc(Cl)cc1/C=N\O	103839890	QQEZPTPMDVHEFX-JYRVWZFOSA-N	227.691	3.327	30	40	BGEB	
O=C(/C=C/Nc1ccc(Cl)cc1)C(F)(F)F	3223635	OFSPSMLMSKQCCX-AATRIKPKSA-N	249.619	3.397	30	40	BGEB	
Cc1ccc(/N=C(\N)Nc2ccc(C)cc2)cc1	5419822	FXQVBOJLSKRNLL-UHFFFAOYSA-N	239.322	3.362	30	40	BGEB	
COc1cc(C#N)cc(Cl)c1OCC(C)C	72209145	BRABUJNZAXHEHH-UHFFFAOYSA-N	239.702	3.255	30	40	BGEB	
Cc1cc(C(=O)/C=C/c2ccoc2)c(C)o1	5534961	SORYCOCZNXHLEH-ONEGZZNKSA-N	216.236	3.386	30	40	BGEB	
O/N=C(\c1ccccn1)[C@@H]1C[C@H]1c1ccccc1	13122000	LLTGJZQOEJPCRO-RGHHBTPQSA-N	238.290	3.064	30	40	BGEB	
C=C(Cl)Cc1cc(F)cc(OC)c1	85650682	QWSUZAPVGHFZNH-UHFFFAOYSA-N	200.640	3.129	30	40	BGEB	
C(=N\CC/N=C/c1cccs1)\c1cccs1	100058596	ONDUJQMMZMEMEF-ZKLMZBBOSA-N	248.376	3.348	30	40	BGEB	
CC#C[C@]1(O)CC[C@H](c2ccccc2)CC1	100716500	AIUVVJSVEWAEQF-SHTZXODSSA-N	214.308	3.099	30	40	BGEB	
C=C1[C@H](NC2=CC(=O)CCC2)C[C@@H]2C[C@@H]1C2(C)C	100747687	OSJALPPAPSBYJJ-TUKIKUTGSA-N	245.366	3.204	30	40	BGEB	
CCCCCCOc1ccc(/C=N\O)cc1	103851933	QYDNPDYSYAFFQI-KAMYIIQDSA-N	221.300	3.454	30	40	BGEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\O)cc21	113773470	CGJSSBLPACKMBB-XBDQXEDDSA-N	232.327	3.217	30	40	BGEB	
C=CCNCc1cccc(Cl)c1Cl	6855931	RBPMZIAUEBQZTK-UHFFFAOYSA-N	216.111	3.269	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=C/C=N/c2nccs2)o1	102933836	RBRZFSUQMQUVQV-UAIOPKHMSA-N	249.251	3.060	30	40	BGEB	
C=CCC[C@H](C(=O)OCC)c1ccccc1	186813078	CHIJEHMDGXCQKK-ZDUSSCGKSA-N	218.296	3.300	30	40	BGEB	
C[C@]12C[C@H](c3ccccc3)C[C@H](CC[C@@H]3O[C@@H]31)O2	254286898	RFMDILPQQGCQKV-YXMSTPNBSA-N	244.334	3.269	30	40	BGEB	
CC(=O)c1ccc(/N=C\[C@@H]2CCCCC2=O)cc1	12494685	CIDVWWGFLIWJFN-ATTDUZETSA-N	243.306	3.351	30	40	BGEB	
C=CCn1c([C@@H]2CCCO2)nc2ccccc21	21782662	VJOJRRWROWMDJS-ZDUSSCGKSA-N	228.295	3.074	30	40	BGEB	
C=CCc1ccccc1OCC[C@@H]1CCCNC1	42772608	UJZVRBHQDWJONX-AWEZNQCLSA-N	245.366	3.184	30	40	BGEB	
C[C@](O)(C#Cc1ccc(F)cc1)c1ccccc1	95632490	ZDEIMAXUWJFBET-INIZCTEOSA-N	240.277	3.085	30	40	BGEB	
CCCCCCCNCc1cccn1C	105252858	SPYRTVWYPXPDAP-UHFFFAOYSA-N	208.349	3.085	30	40	BGEB	
CC1(C)C/C(=N/O)C(C)(C)c2ccccc21	346014	CGWZZIXNNVIPEO-QINSGFPZSA-N	217.312	3.476	30	40	BGEB	
CC1(C)OC12[C@H]1CC[C@@H]2c2ccccc21	45071221	OQKCVKUZIUECCZ-ONXXMXGDSA-N	200.281	3.209	30	40	BGEB	
CCCOc1ccc(/C=C/C(C)=O)cc1	62153348	NUYMKWUXCWRTTC-SNAWJCMRSA-N	204.269	3.078	30	40	BGEB	
O=C1/C(=C/c2cccnc2)Cc2c(F)cccc21	72274755	PUYLWWSULZCVMX-YRNVUSSQSA-N	239.249	3.043	30	40	BGEB	
N#CC1(c2cc(F)ccc2F)CCCC1	75933837	VZZQYPYLUHXRMK-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	
OC1(C#Cc2ccc(F)c(Cl)c2)CCCC1	95632875	ALVFRZBVOISDHC-UHFFFAOYSA-N	238.689	3.136	30	40	BGEB	
N#CCCCCCOc1c(F)cccc1F	95733815	ROKYRFMVUZFELD-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
C=CCN(CC=C)C(=O)/C=C/c1ccc(F)cc1	3257469	BWQUIJPMFRGLAE-JXMROGBWSA-N	245.297	3.040	30	40	BGEB	
N#CCC(=O)N(c1ccccc1)c1ccccc1	16971877	IXMYGQGJFBVKNW-UHFFFAOYSA-N	236.274	3.265	30	40	BGEB	
CC(C)(C)[C@@H](NCC#N)c1cccc(F)c1	95985796	QZLGCILSWQPETP-LBPRGKRZSA-N	220.291	3.026	30	40	BGEB	
C=CCC[C@@H](C)Nc1cccc(C(=O)NC)c1C	97113328	UPEWAOADCPIXHB-LLVKDONJSA-N	246.354	3.121	30	40	BGEB	
Oc1ccccc1/C=N/c1ccc(F)cc1F	100456753	CJUWNTHDAXAUOT-LZYBPNLTSA-N	233.217	3.421	30	40	BGEB	
CCCCCCC[C@H]1OCCN1C(C)C	2036509	ZBKKYWXVWALFFT-CYBMUJFWSA-N	213.365	3.414	30	40	BGEB	
C=C1C[C@@]2(C[C@@H]3CC[C@@]2(C)C3(C)C)OC1=O	5706375	XMCGNUFPHMPXRL-BPNCWPANSA-N	220.312	3.075	30	40	BGEB	
CC(C)Cc1ccc([C@@]2(C)O[C@H]2C#N)cc1	39652498	BPEPSTZEYONRAQ-UONOGXRCSA-N	215.296	3.023	30	40	BGEB	
C/C(Cl)=N\OC(=O)Nc1ccc(C)cc1	73257537	NRJKJMFPUGFIKJ-MDWZMJQESA-N	226.663	3.116	30	40	BGEB	
C=CCOc1ccc(C(=O)N[C@@H](C)C(C)C)cc1	74289121	MECGBUNUUXEBRH-LBPRGKRZSA-N	247.338	3.026	30	40	BGEB	
C=CC[C@H](O)c1cccc(OC(C)C)c1	84194190	GXMYZOUTDKNEHS-ZDUSSCGKSA-N	206.285	3.083	30	40	BGEB	
O=C1C=CC=C/C1=C1/Nc2ccccc2S1	100800433	NSDGEQWRYXOZLN-UKTHLTGXSA-N	227.288	3.111	30	40	BGEB	
C=CCOC(=O)c1ccc(-n2cccc2)c(C)c1	226244688	FPJKYXMNCUOUNX-UHFFFAOYSA-N	241.290	3.129	30	40	BGEB	
Cc1ccc(/C=N/c2oc(C)c(C)c2C#N)o1	1093484	ORAGVKABELPMME-VIZOYTHASA-N	228.251	3.420	30	40	BGEB	
Clc1ccc(/N=C/c2ccccc2)cn1	18178632	BQBVJUWPHXYQIW-RIYZIHGNSA-N	216.671	3.486	30	40	BGEB	
CCSc1oc(-c2ccccc2)nc1C#N	27062054	KHGNDVAIZOKBSM-UHFFFAOYSA-N	230.292	3.325	30	40	BGEB	
N#C[C@@H](C(=O)C1CCCC1)c1ccccc1	36930346	HAZKPNSNJYJYRZ-CYBMUJFWSA-N	213.280	3.053	30	40	BGEB	in-vitro
Cc1ccc([C@]2(c3ccccc3)CO2)cc1	75870000	NGOINYOOXGVTDK-OAHLLOKOSA-N	210.276	3.269	30	40	BGEB	
O=C(c1ccccc1)[C@H]1O[C@H]1c1cccs1	506603	APSUDWORIWXPLH-QWHCGFSZSA-N	230.288	3.071	30	40	BGEB	
COc1ccc2c(c1)CC[C@@]1(C)CC(=O)C=C21	2031976	HGVYAVOYJCIYMV-HNNXBMFYSA-N	228.291	3.004	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@@H]12	3897051	CVUANYCQTOGILD-KYEXWDHISA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
Cc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1	95096084	RYAKLRWSGVQWDX-GHMZBOCLSA-N	246.228	3.014	30	40	BGEB	
CC[C@@H](C)/N=C/c1c(Cl)nc2sccn12	100329223	NQYVQAKAKCIQBT-LFKKQGMHSA-N	241.747	3.267	30	40	BGEB	
CC(C)(C)c1cc(/N=C/c2ccccc2O)no1	386453	ABAJNCPPJKWNAU-OQLLNIDSSA-N	244.294	3.428	30	40	BGEB	
COc1ccc(/N=C\c2cccc(OC)c2)cc1	524427	BLSMRCUXMAGGET-WJDWOHSUSA-N	241.290	3.454	30	40	BGEB	
CCCCCCC#CC#CCCCC(=O)O	2509480	IAGHYQJIJUVATL-UHFFFAOYSA-N	220.312	3.219	30	40	BGEB	
Nc1ccccc1C(=O)/C=C/c1ccccc1	5581854	XKXLBHSNDSFICW-ZHACJKMWSA-N	223.275	3.165	30	40	BGEB	
c1ccc(Oc2ccc(OC[C@H]3CO3)cc2)cc1	12504829	JLMPGCFZWRLQMV-HNNXBMFYSA-N	242.274	3.257	30	40	BGEB	
C=C(C)CN(CC)C(=O)CCc1cccs1	44895518	LCAJMBKEOHTWTR-UHFFFAOYSA-N	237.368	3.105	30	40	BGEB	
Cc1cc(N2CCCc3ccccc32)ncc1C#N	72223910	MDQJDVLDNLKLQQ-UHFFFAOYSA-N	249.317	3.346	30	40	BGEB	
C=CC[C@H](C#Cc1ccccc1)N1CCCCC1	2241901	QWMGKHZXTIVUPL-QGZVFWFLSA-N	239.362	3.469	30	40	BGEB	
CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O	95619480	RHBOHEXDGUVIIY-UXIGCNINSA-N	234.339	3.019	30	40	BGEB	endogenous,in-man
C=C(C)COC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C	100646436	SHQHBLNDHKOVHM-DEULPLRUSA-N	206.329	3.261	30	40	BGEB	
O=C1/C(=C\O)CCC/C1=C\c1ccccc1	104092804	HYRYUUVXVWIWMO-FMYPVGJQSA-N	214.264	3.265	30	40	BGEB	
CC(C)n1c(C(F)(F)C#N)nc2ccccc21	242688513	VRKPZGCJWHBWBX-UHFFFAOYSA-N	235.237	3.233	30	40	BGEB	
CCC[C@H](C)C(=O)c1cccc(C#N)c1	308805769	ODDKFEFSDWXDLL-JTQLQIEISA-N	201.269	3.177	30	40	BGEB	
N#Cc1cc(C(=O)Cc2ccccc2)ccc1F	575361753	DBWKZDBABNCQHF-UHFFFAOYSA-N	239.249	3.123	30	40	BGEB	
C=CCOc1ccc(C(=O)c2ccccc2)cc1	1556191	VRWGRLFEHAONPN-UHFFFAOYSA-N	238.286	3.482	30	40	BGEB	
C[C@@H](CC#N)C(=O)c1ccc(Cl)cc1	3097123	FBTPRYCHGBZBCL-QMMMGPOBSA-N	207.660	3.072	30	40	BGEB	
N#CCCC(CCC#N)c1ccc(C=O)cc1	4211625	PARDNKPUEDQWQI-UHFFFAOYSA-N	226.279	3.190	30	40	BGEB	
Cc1ccc2ncc(C#N)c(Br)c2c1	85386506	PGSHOPYEADOAQD-UHFFFAOYSA-N	247.095	3.177	30	40	BGEB	
CC/C(Cl)=N/OC(=O)Nc1ccccc1F	100157230	UOQQZSOLDXMFNG-ZROIWOOFSA-N	244.653	3.337	30	40	BGEB	
CN(C)c1ccc(/C=N/c2ccccc2C#N)cc1	294460	XPCNELHLUAQLJM-LDADJPATSA-N	249.317	3.375	30	40	BGEB	
COc1ccc([C@H](C#N)Nc2ccccc2)cc1	477903	DQDYMQCJISFSMB-HNNXBMFYSA-N	238.290	3.372	30	40	BGEB	
CC(C)(C)[S@](=O)/N=C/c1ccc(Cl)cc1	36457150	YQAZHKMIBKHOJC-XETPBLJFSA-N	243.759	3.221	30	40	BGEB	
C=C(C)CCc1ccc(OC)c(OC)c1	43208803	XTQJNPIXXCEBHN-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
C/C=C/C(=O)c1cc(F)c(Cl)c(F)c1	307534742	HRRFSRMDVVHDOD-NSCUHMNNSA-N	216.614	3.377	30	40	BGEB	
CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C	126446	GHHFNNCRFHTWOD-UHFFFAOYSA-N	242.322	3.179	30	40	BGEB	
C=CCOC(=O)c1ccc(C(C)C)cc1	1570898	VPTHFDGXEAGQLM-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
O=C1C=C(CCc2ccccc2)CCC1	1714072	OEVWTIFRBKSJMS-UHFFFAOYSA-N	200.281	3.299	30	40	BGEB	
C=C(Cl)CCCCCCOC(C)=O	2579419	MSMQHFBWHMSHOF-UHFFFAOYSA-N	204.697	3.253	30	40	BGEB	
C/C(=C/NCC(C)C)C(=O)c1ccccc1	4262720	SYNSOQGVIRRTNX-BENRWUELSA-N	217.312	3.019	30	40	BGEB	
CC/C=C/CCOC(=O)[C@@H]1O[C@H]1c1ccccc1	5459539	HNCSJAKFOIKVEN-PUWCWTCHSA-N	246.306	3.026	30	40	BGEB	
C/C(=C\N1CCCCC1)C(=O)c1ccc(F)cc1	16932404	AIZCHEYIPQDLFC-VAWYXSNFSA-N	247.313	3.398	30	40	BGEB	
C/C=C(/CC)[C@](C#N)(CCC)C(=O)OCC	17162136	PMDFEEYNTHMXOH-TUOYRWMMSA-N	223.316	3.216	30	40	BGEB	
CC(C)n1c(CC#N)nc2cc(Cl)ccc21	71744337	VJCYKODZQSYUGG-UHFFFAOYSA-N	233.702	3.337	30	40	BGEB	
O=C1CCCC/C1=C\Nc1ccccc1	100208464	NPUHFHWONDLTGH-ZHACJKMWSA-N	201.269	3.126	30	40	BGEB	
CCCCCCCNCc1cnn(CC)c1F	256053139	QEMDNGZKCAAVLQ-UHFFFAOYSA-N	241.354	3.102	30	40	BGEB	
N#Cc1cnccc1Oc1ccc2c(c1)CCC2	399386240	LKCPXOHZFTZVAN-UHFFFAOYSA-N	236.274	3.234	30	40	BGEB	
CCCCCCC[C@H]1OCC[C@H](C)O1	1602691	AZUIOWXOJBTWPR-RYUDHWBXSA-N	200.322	3.498	30	40	BGEB	
CC(C)/C(=N\O)c1c[nH]c2ccccc12	12417300	CFSAWKMTZGOKTK-WYMLVPIESA-N	202.257	3.002	30	40	BGEB	
C(#Cc1ccccc1)CNC1CCCCCC1	16451159	LMANLBKRDJRDQJ-UHFFFAOYSA-N	227.351	3.351	30	40	BGEB	
CC(C)[C@@H](C)Nc1c(F)cc(C#N)cc1F	68622560	XSJXGBRQLSPBRG-MRVPVSSYSA-N	224.254	3.293	30	40	BGEB	
C=CCCC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1	76393700	UUBMOUYAUQUQOD-QWHCGFSZSA-N	249.741	3.278	30	40	BGEB	
CCCCCN1C(=O)[C@@H](CC#N)c2ccccc21	218748350	DUDNZKBAKRKIRE-ZDUSSCGKSA-N	242.322	3.221	30	40	BGEB	
CCCCC(=O)c1cccc(F)c1C#N	308825732	RIJHEWVVSCZJEV-UHFFFAOYSA-N	205.232	3.070	30	40	BGEB	
N#Cc1ccccc1/N=C/c1ccc(F)cc1	46380	URIXJMQQDKKJKX-LICLKQGHSA-N	224.238	3.448	30	40	BGEB	
CC1=CC[C@@]23C[C@@H]1C(=O)C=C2CC(C)(C)CC3=O	162169	HNYFEPMUHNBUCT-BLLLJJGKSA-N	244.334	3.227	30	40	BGEB	
Nc1ccc2c(c1)/C(=N\O)c1cc(Cl)ccc1-2	17420411	UMPLPNSTPRVGNE-SSZFMOIBSA-N	244.681	3.129	30	40	BGEB	
CCC(=O)OCC#Cc1ccc(C(C)(C)C)cc1	95631493	UHPNHEJZHQAQFR-UHFFFAOYSA-N	244.334	3.289	30	40	BGEB	
C=CCCC(=O)NCC(C)(C)c1ccsc1	1565519394	QKGLDYVUTVKZBQ-UHFFFAOYSA-N	237.368	3.108	30	40	BGEB	
CC1(C)Cc2nc(Cl)c(C#N)cc2CS1	529827	SEKOLCQZGJMQEF-UHFFFAOYSA-N	238.743	3.175	30	40	BGEB	
CCCCCCCCNC(=O)c1cccnc1	3159737	JSIDBRSPTZXMGO-UHFFFAOYSA-N	234.343	3.172	30	40	BGEB	
O=C(O)c1ccccc1/N=C\c1ccccc1	17299588	RSSOEXVKHMRAGG-GDNBJRDFSA-N	225.247	3.135	30	40	BGEB	
CC(C)Cc1ccc([C@]2(C)O[C@H]2C#N)cc1	39652499	BPEPSTZEYONRAQ-KBPBESRZSA-N	215.296	3.023	30	40	BGEB	
N#Cc1cc(Cl)ccc1OCC(F)(F)F	52859801	OECCDDSFWRRZFB-UHFFFAOYSA-N	235.592	3.153	30	40	BGEB	in-vitro
COc1cccc([C@H]2CCCN2CCCC#N)c1	54979015	IPZSWVDDJYNYOJ-OAHLLOKOSA-N	244.338	3.136	30	40	BGEB	
C[C@](O)(C#Cc1cccs1)c1ccccc1	95632789	SWDALVYTYSGWOI-AWEZNQCLSA-N	228.316	3.007	30	40	BGEB	
CC1=NOC(=O)/C1=C\c1ccc(C(C)(C)C)cc1	16161100	CTWBTCNZVYRBCE-LCYFTJDESA-N	243.306	3.300	30	40	BGEB	
C#Cc1cccc(NC(=O)NC2CCCCC2)c1	41639328	SYZJPENAKHBOAM-UHFFFAOYSA-N	242.322	3.122	30	40	BGEB	
Cc1ccccc1COc1ccc(C#N)cc1N	42410777	ULCKKMPWBRUGMT-UHFFFAOYSA-N	238.290	3.028	30	40	BGEB	
CN(CCCC#N)Cc1ccc(Cl)c(F)c1	95977680	CDDPZELBRJKTJW-UHFFFAOYSA-N	240.709	3.215	30	40	BGEB	
C[C@H](C#N)Sc1ccc([N+](=O)[O-])cc1Cl	97107146	YEQDLJLBBPQGKR-ZCFIWIBFSA-N	242.687	3.252	30	40	BGEB	
N#Cc1ccc(Br)c(C(F)F)c1	238616265	YPMBOHYFOARSTF-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
CS/C(N)=N/c1cccc2ccccc12	16958406	IWXCXKDLJQDWSP-UHFFFAOYSA-N	216.309	3.149	30	40	BGEB	
COc1ccc2cc(/C=C\C(C)=O)ccc2c1	26893686	ODKROFHKPKRFPM-ARJAWSKDSA-N	226.275	3.451	30	40	BGEB	
C=C(C)Cc1ccc(C(=O)OCC)s1	43209548	UDCTUKMCEIQJBS-UHFFFAOYSA-N	210.298	3.043	30	40	BGEB	
CC(F)(F)OCC(F)(F)[C@H](F)C(F)(F)F	103537955	XBOFUAWDQDNULY-VKHMYHEASA-N	246.097	3.151	30	40	BGEB	
N#Cc1ccc(NCc2nc3ccccc3[nH]2)cc1	11535797	KFWBAUPVEWXRDX-UHFFFAOYSA-N	248.289	3.047	30	40	BGEB	
CCC/C(=N\O)c1cc(Cl)ccc1O	16611444	OXWWAADNWIUNGZ-FMIVXFBMSA-N	213.664	3.024	30	40	BGEB	
C[C@H]1C[C@@H](C)CN(Cc2ccc(C#N)cc2)C1	19804743	APRVAUGRSWIFLJ-BETUJISGSA-N	228.339	3.036	30	40	BGEB	
N#CCc1c[nH]c2cc(OC(F)(F)F)ccc12	26894203	WRMTVUJKWWCKBK-UHFFFAOYSA-N	240.184	3.133	30	40	BGEB	
C=C(C)COc1cc(C(=O)OC)cc2occc12	72228356	IJSDMMVBVMHJTF-UHFFFAOYSA-N	246.262	3.174	30	40	BGEB	
CC(C)c1c(C#N)c(Cl)nc2c1CCC2	96511088	CLALRIFFKWJKCK-UHFFFAOYSA-N	220.703	3.219	30	40	BGEB	
C[C@@]12C=CC3=CC(=O)CC[C@H]3[C@@H]1CC=CC2	4831140	FXOUFKCTHRODGA-QLFBSQMISA-N	214.308	3.434	30	40	BGEB	
C=CCC(=S)NCCc1c[nH]c2ccccc12	5500457	IYVBEJWPJTUBIB-UHFFFAOYSA-N	244.363	3.204	30	40	BGEB	
CC/C=C(/C)[C@@](C#N)(CCC)C(=O)OCC	17162214	GCLMJQUZASQGRE-ZWXCPPHNSA-N	223.316	3.216	30	40	BGEB	
N#Cc1ccc(-c2nc3ccccc3o2)cc1	21997321	MAFVYWAFXVNAIJ-UHFFFAOYSA-N	220.231	3.366	30	40	BGEB	
C/C=C\[C@](F)(OC(F)(F)F)C(F)(F)F	36533660	IBROQGCPQVGHHN-SWOZAWMQSA-N	226.091	3.327	30	40	BGEB	
Cc1nc(Nc2ccccc2)ccc1C#N	72224350	IEWJMZZICGVYOL-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
N#CCOc1cc(C(F)(F)F)ccc1Cl	95733709	SQXADAJMZVSGBR-UHFFFAOYSA-N	235.592	3.261	30	40	BGEB	
COc1ccc(/C=[N+](\[O-])c2ccccc2C)cc1	84392	GTHCXXIVQURQGO-WJDWOHSUSA-N	241.290	3.265	30	40	BGEB	
C[C@@]1(C(=O)c2ccccc2)O[C@@H]1c1ccccc1	1744795	BZCCWSUKEWCJCO-CVEARBPZSA-N	238.286	3.400	30	40	BGEB	
C=CC[C@@H](C(=O)c1ccccc1)[N+](C)(C)CC=C	1906196	BCBYZFIGANVCFD-HNNXBMFYSA-N	244.358	3.076	30	40	BGEB	
Cc1cc(C(C)(C)C)ccc1OC[C@H]1CO1	4200175	SDWGWDOYOVEYOJ-GFCCVEGCSA-N	220.312	3.070	30	40	BGEB	in-vitro
Cc1ccccc1N/N=C/c1ccc(C#N)cc1	4933214	AEYCIXISPCIJFR-GZTJUZNOSA-N	235.290	3.313	30	40	BGEB	
Cc1c(C(=O)O)sc(-c2ccccc2)c1C#N	4973913	LRBQKMGWNMIDBD-UHFFFAOYSA-N	243.287	3.293	30	40	BGEB	
C=CCNC(=S)Nc1ccccc1C(C)C	7528337	ANJLFKAKKUNPLQ-UHFFFAOYSA-N	234.368	3.282	30	40	BGEB	
C#Cc1cccc(NC(=O)C2CCCCC2)c1	15545014	APHRQLRGQOPRJA-UHFFFAOYSA-N	227.307	3.187	30	40	BGEB	
O/N=C\c1ccc(OCc2ccc(F)cc2)cc1	100250131	FCTDRQGBZUPIDG-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
CCCCCCCNCc1cccnc1	101413945	NCZNSMWZOGVIHQ-UHFFFAOYSA-N	206.333	3.142	30	40	BGEB	
C=C1C=C[C@H]([C@H](C)CC(=O)C=C(C)C)C[C@H]1O	514288123	PMJSCQFALQJUCS-VNHYZAJKSA-N	234.339	3.041	30	40	BGEB	biogenic,in-vitro
C=C1N(c2ccccc2)C(=O)O[C@]1(C)CC	62845	NIZNHMRPYOZPDM-CYBMUJFWSA-N	217.268	3.326	30	40	BGEB	
COc1ccc(/C=N/Nc2cccc(C)c2)cc1	4927346	DHFFXBZDNXIEKZ-LFIBNONCSA-N	240.306	3.450	30	40	BGEB	
CCCCCCC[C@@H](N)c1ccncc1	107552851	RUABMRDDNVWFQL-CYBMUJFWSA-N	206.333	3.442	30	40	BGEB	
CCCCCCCCn1ccc(=N)cc1	1831847	TVEGJOPFJFHLHL-UHFFFAOYSA-N	206.333	3.328	30	40	BGEB	biogenic
C#CCNC(=O)c1ccc(C2CCCCC2)cc1	12824298	LNKGGFHREBDXAZ-UHFFFAOYSA-N	241.334	3.097	30	40	BGEB	
Oc1ccccc1/N=C\c1cccs1	95470191	IHDRGBZVVCOUIA-WQLSENKSSA-N	203.266	3.204	30	40	BGEB	
CCCCCCCC(=O)Nc1ncccc1O	102932150	HHDYPTLPEDHIRE-UHFFFAOYSA-N	236.315	3.086	30	40	BGEB	
Cc1ccccc1/N=C/c1ccc(O)cc1O	4548228	DLSTWQDKQZNKCH-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
CCc1cccc(NC(=O)C2(C#N)CCCC2)c1	7334460	PBZCNFYYECNJTQ-UHFFFAOYSA-N	242.322	3.271	30	40	BGEB	
C(=N/N1CCCCCC1)\c1ccc2c(c1)CCC2	8379658	SJCSSQNMVNIERH-GHRIWEEISA-N	242.366	3.385	30	40	BGEB	
C=CCCOc1ccc(Br)cc1	35976196	GTMRYLBPHDSRCL-UHFFFAOYSA-N	227.101	3.404	30	40	BGEB	
CCn1cccc1/C=N\C1CCCCC1	408941469	VUZWEACYJZIECV-KAMYIIQDSA-N	204.317	3.260	30	40	BGEB	
CCOC(=O)c1cc(Cl)c(C#N)c(Cl)c1	45919859	AHQJNDAYQCIZPM-UHFFFAOYSA-N	244.077	3.042	30	40	BGEB	
O/N=C/c1cc2cc(Br)ccc2o1	83883284	BDOUTJNQHOFQNG-VZUCSPMQSA-N	240.056	3.003	30	40	BGEB	
C=C(Br)Cc1cc(F)ccc1C#N	1848444244	FKPUOGSJPPMLSF-UHFFFAOYSA-N	240.075	3.148	30	40	BGEB	
C=C(C)C(=O)Nc1ccc(NC(C)C)cc1	1558226	SLHDOPUIZPVUFW-UHFFFAOYSA-N	218.300	3.022	30	40	BGEB	
Cl/C(=N\c1ccccc1)c1ccccn1	17124604	ZNQYFAQYWMRGMS-QINSGFPZSA-N	216.671	3.399	30	40	BGEB	
C[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1	82609703	SYCYTDVODOGBBU-JTQLQIEISA-N	246.310	3.144	30	40	BGEB	
CCCN(CC#Cc1ccc(F)cc1)CCC	95632497	DAUFIMKZGMNORD-UHFFFAOYSA-N	233.330	3.299	30	40	BGEB	
CC(C)([C@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@H]2O[C@@H]2C1	100061585	HVMHLMJYHBAOPL-QQOHENMQSA-N	236.355	3.148	30	40	BGEB	
C[C@@H]1[C@H](C=O)CC[C@]2(C)Oc3ccccc3C[C@H]12	245380415	YKCKTEJJLHWKKJ-UJDVCPFMSA-N	244.334	3.241	30	40	BGEB	
N#Cc1ccc(C(=O)Cc2ccccc2)cc1F	575361986	YTEHLLPBCHVMFR-UHFFFAOYSA-N	239.249	3.123	30	40	BGEB	
CCCCCCCCCC[N+](C)(C)CCO	1566368	FOPBFJNWYFZWBJ-UHFFFAOYSA-N	230.416	3.196	30	40	BGEB	
C/C(=N\O)[C@@H]1C[C@H]1c1ccc(Cl)cc1	5382200	PBHCUGBOUOHXDP-IMXZGNLGSA-N	209.676	3.294	30	40	BGEB	
CCc1ccc(C(=O)O[C@@H](C#N)C2CCCC2)o1	75106755	PULNKHCQBHFQCL-ZDUSSCGKSA-N	247.294	3.081	30	40	BGEB	
CCCCC[C@@H](CC=O)NC(=O)OC(C)(C)C	95100348	GSBODSPYPCQVRD-NSHDSACASA-N	243.347	3.049	30	40	BGEB	
N#Cc1c(F)cccc1C(=O)Cc1cccs1	575361920	RZKOFKPEGZJTAK-UHFFFAOYSA-N	245.278	3.184	30	40	BGEB	
N#Cc1nc2ccccc2cc1C(F)F	575629450	XQAAMKQUEHZFRD-UHFFFAOYSA-N	204.179	3.044	30	40	BGEB	
C[C@H](C#N)Sc1ccccc1Br	40474151	FXNSLUAKEYCSGE-SSDOTTSWSA-N	242.141	3.453	30	40	BGEB	
N#CCN[C@@H](c1ccc(Cl)cc1)C1CCC1	96491595	DHGKVZCLDWFYPK-CYBMUJFWSA-N	234.730	3.294	30	40	BGEB	
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2	100127475	VRLDCDMBIUQHOT-VIFPVBQESA-N	226.279	3.068	30	40	BGEB	
N#CC[C@@](O)(c1ccc(Cl)cc1)C(F)(F)F	261105579	DWTBMFYQRICHFK-SECBINFHSA-N	249.619	3.004	30	40	BGEB	
O=C(/C=C/c1ccccc1)CCN1CCCCC1	1671891	IRIVAOPNLWPYHC-MDZDMXLPSA-N	243.350	3.145	30	40	BGEB	
Cc1sc2ncnc(S[C@H](C)C#N)c2c1C	3495391	YVKGJFUJHUORHU-ZCFIWIBFSA-N	249.364	3.312	30	40	BGEB	
C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc(C#N)cc1	12616998	CCMPVXYHVNGRRM-XOBNLNEMSA-N	241.338	3.155	30	40	BGEB	
Cc1ccc(/C=C\C(=O)c2ccco2)cc1	33378796	PJMCNUJXJJAQBZ-HJWRWDBZSA-N	212.248	3.484	30	40	BGEB	
N#CC1(c2cc(F)cc(F)c2)CCCC1	49350903	RMPGYWJTVUHICR-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	
C#CC[C@@H](Nc1ccc(C#N)cn1)c1ccccc1	95441110	WGSQARYKDPGPNM-OAHLLOKOSA-N	247.301	3.130	30	40	BGEB	
C=CCc1cc(F)c(OCCC)c(F)c1	95732155	VBPWGJSIPJZPBN-UHFFFAOYSA-N	212.239	3.482	30	40	BGEB	
C=C(C)COC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C	100646435	SHQHBLNDHKOVHM-NSTUHTFISA-N	206.329	3.261	30	40	BGEB	
CCc1cccc(C)c1-n1ccc(C#N)c1	223733832	QTGYQGFXSHPOQL-UHFFFAOYSA-N	210.280	3.220	30	40	BGEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1C	408769437	UYXOCUWKNXSVCD-XNTDXEJSSA-N	212.296	3.393	30	40	BGEB	
CC[C@@H](CC#N)NCC[C@H](C)c1ccccc1	54184075	ZFXGGBBWOJDRBB-ZFWWWQNUSA-N	230.355	3.462	30	40	BGEB	
Cc1ccc2c(c1)C/C(=C\c1cccnc1)C2=O	58250527	ZLQQKBNVDJWRBS-RIYZIHGNSA-N	235.286	3.212	30	40	BGEB	
N#Cc1c(Cl)cccc1OCc1ccccn1	84610164	CMYNTZUPDIJGHG-UHFFFAOYSA-N	244.681	3.186	30	40	BGEB	
Cc1ccc(C#CCO[C@@H]2CCCCO2)c(C)c1	95633532	XXNUKSDLCKHERL-MRXNPFEDSA-N	244.334	3.198	30	40	BGEB	
CN(C)c1ccc(/C=N\c2cccc(O)c2)cc1	100521053	CUUCDKOVYFKFEV-WJDWOHSUSA-N	240.306	3.209	30	40	BGEB	
Cc1cccc(/N=C/c2cc(Cl)ccc2O)n1	124480	FTVKSZRVSDRVAN-OVCLIPMQSA-N	246.697	3.500	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@@H]12	3897049	CVUANYCQTOGILD-XPCVCDNBSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
N#CCc1cccc(COc2ccccc2)c1	4240755	CVAKJXBBSRQIHJ-UHFFFAOYSA-N	223.275	3.332	30	40	BGEB	
COCCCCSc1cccc(C#N)c1	89410236	JNYWORITDIPLLL-UHFFFAOYSA-N	221.325	3.077	30	40	BGEB	
N#CCCCCOc1cc(F)c(F)c(F)c1	95733912	NKTVNPATODNZHS-UHFFFAOYSA-N	229.201	3.177	30	40	BGEB	
CCc1ccccc1C#C[Si](C)(C)C	195964237	NYFPAGHUQRIQDX-UHFFFAOYSA-N	202.373	3.478	30	40	BGEB	
C#CC[C@](C)(O)c1ccc(Cl)cc1Cl	575447639	YHCXJRGJGXAAMS-NSHDSACASA-N	229.106	3.224	30	40	BGEB	
CC/C=C(/C)[C@](C#N)(CCC)C(=O)OCC	17162210	GCLMJQUZASQGRE-BIRHUZIMSA-N	223.316	3.216	30	40	BGEB	
N#C[C@H](Nc1ccccc1)c1ccc(O)cc1	34781593	VBMXIXLPVQUNHY-AWEZNQCLSA-N	224.263	3.069	30	40	BGEB	
O=C1CCCCCCCCCC/C1=N/O	104187350	DFZPTACRIAQCIW-QBFSEMIESA-N	211.305	3.300	30	40	BGEB	
C=CCOc1ccc(C)cc1Br	1556224	DEEPWKNTUYRJHZ-UHFFFAOYSA-N	227.101	3.322	30	40	BGEB	
CN1c2ccccc2Nc2cc(C#N)ccc21	1593406	JGZFNDHOEWXYTI-UHFFFAOYSA-N	221.263	3.383	30	40	BGEB	
CCOP(=O)(CCCCCC#N)OCC	1718958	FUVRCDZYSYNVMS-UHFFFAOYSA-N	233.248	3.336	30	40	BGEB	
SCc1nc(-c2ccccc2)n2ccccc12	6858707	FJXBDGXBVMDVJZ-UHFFFAOYSA-N	240.331	3.431	30	40	BGEB	
Cc1cc(C#N)c(C)n1-c1ccccc1F	32012911	ARDOSBGHISBBFH-UHFFFAOYSA-N	214.243	3.105	30	40	BGEB	
Cc1ccc([C@H](C)Nc2cc(C#N)ccn2)s1	49184454	LAMJRROXWBZMPP-JTQLQIEISA-N	243.335	3.496	30	40	BGEB	
N#Cc1cc(Br)c2ccccc2c1	71256884	VFVLFPVBNRQPHB-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
CCn1cccc1/C=N\c1cccc([N+](=O)[O-])c1	408930974	FNZGPCHTNAKVSV-UVTDQMKNSA-N	243.266	3.167	30	40	BGEB	
C=CC1(c2ccc(Cl)c(Cl)c2)OCCO1	1644408	LMLKYRJABOHMER-UHFFFAOYSA-N	245.105	3.379	30	40	BGEB	
C=C(Cl)CCCCCC(=O)OCC	2567426	BLRZSMVKWXYJEX-UHFFFAOYSA-N	204.697	3.253	30	40	BGEB	
Cc1cccc(C(=O)Nc2sccc2C#N)c1	2642279	VSFVIEACUVPOIQ-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
N#Cc1ccccc1NC1=Nc2ccccc2OC1	26506763	BZJNJOFDSJPBDL-UHFFFAOYSA-N	249.273	3.093	30	40	BGEB	
N#Cc1cccc(SC[C@H]2CCCCO2)c1	95965519	YEDWSOLSTPVWLL-GFCCVEGCSA-N	233.336	3.219	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N\c2ccc(F)cc2)cc1	100480169	UEWFWADWOAOYFA-DHDCSXOGSA-N	244.225	3.485	30	40	BGEB	
C=CCn1c(=N)sc2cc(Cl)ccc21	100968571	SPWKKGRMZRYZJI-UHFFFAOYSA-N	224.716	3.022	30	40	BGEB	
C#CCOc1ccc(-c2ccc(C#N)cc2)cc1	1751872	NQOQUNAOVILIJA-UHFFFAOYSA-N	233.270	3.237	30	40	BGEB	
Nc1ccc(C(=O)/C=C\c2ccccc2)cc1	12494649	VEKSFLTVXIEEAX-WDZFZDKYSA-N	223.275	3.165	30	40	BGEB	
C=CCSc1nnc(-c2cccc(C)c2)n1C	32943452	AYLBXSFJJWTUAA-UHFFFAOYSA-N	245.351	3.069	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@H]12	43604260	PXOYOCNNSUAQNS-XKFJNSEWSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
CC[C@H](CC#N)NCC[C@@H](C)c1ccccc1	54184074	ZFXGGBBWOJDRBB-UKRRQHHQSA-N	230.355	3.462	30	40	BGEB	
N#CC1(CSc2ccccc2)CCC1	85390336	ZVVHNWOWUWZHCN-UHFFFAOYSA-N	203.310	3.473	30	40	BGEB	
CCOC(=O)c1ccc(C(=O)C=C(C)C)cc1	231598374	KASTXUCZMJSFJN-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
Cc1ncsc1-c1ccc(C#N)c(F)c1	642882945	WZWCYVKJAGQHTL-UHFFFAOYSA-N	218.256	3.129	30	40	BGEB	
Cc1ccc(O)c(NC2=CC(=O)CC(C)(C)C2)c1	186193	MHKKWWODTYQOOY-UHFFFAOYSA-N	245.322	3.386	30	40	BGEB	
CCCC/C=C(\C)[C@@](C)(C#N)C(=O)OCC	1716604	GTYSZWUAVJLVDC-YGNAEDSMSA-N	223.316	3.216	30	40	BGEB	
C=CCOC(C)(C)C#Cc1ccccc1	2267723	WRYAFQQQPUKTMH-UHFFFAOYSA-N	200.281	3.019	30	40	BGEB	
O=C(/C=C/c1ccc(F)cc1)c1cccnc1	4146975	KXDCGTMKWLNPTQ-VMPITWQZSA-N	227.238	3.117	30	40	BGEB	
N#Cc1ncc(C(F)(F)F)cc1-c1ccncc1	47212696	QLNWHWYVUZEHSP-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
C=CCc1ccc(OC)c(OCCC)c1	95732212	GXLMPJVOGQJOML-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
CCCCCCCCCC[N+]1([O-])CCOCC1	1565882	RHZYVZOUQVXQRF-UHFFFAOYSA-N	243.391	3.472	30	40	BGEB	
CCC(CC)=NOC(=O)Nc1ccccc1	4404239	JESQSDDOYCQVQP-UHFFFAOYSA-N	220.272	3.411	30	40	BGEB	
O=C(/C=C/c1ccccc1F)c1ccc(O)cc1	6528513	KUSJMTSFPIXTSJ-JXMROGBWSA-N	242.249	3.427	30	40	BGEB	
Cc1ccc(NCc2ccccc2C#N)cc1	20055959	HPLQSUNYOAEJFB-UHFFFAOYSA-N	222.291	3.479	30	40	BGEB	
COc1ccccc1C(=O)/C=C/c1ccco1	32015526	XYAIQUYQYFVZDY-CMDGGOBGSA-N	228.247	3.184	30	40	BGEB	
N#Cc1c(-c2cccs2)ccnc1Cl	49818048	CRVZPACTMCDWSJ-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	
C=C(Br)Cc1ccc(F)cc1	71795160	AYLUXKJKVHHDRW-UHFFFAOYSA-N	215.065	3.277	30	40	BGEB	
C=C1C[C@@]2(C[C@H]3CC[C@@]2(C)C3(C)C)OC1=O	104216044	XMCGNUFPHMPXRL-SWHYSGLUSA-N	220.312	3.075	30	40	BGEB	
Cc1cc(C#N)c2c(Br)c[nH]c2c1	575441003	IKNXRQLEPWWSCW-UHFFFAOYSA-N	235.084	3.111	30	40	BGEB	
CC(C)=NNC(=S)Nc1ccc(Cl)cc1	71950	SKQWHPYZHMUFCK-UHFFFAOYSA-N	241.747	3.022	30	40	BGEB	
C=C1C[C@@H](c2ccc(O)cc2)O[C@H](C)C1	518775	HAROUZPXOIBJNA-MFKMUULPSA-N	204.269	3.188	30	40	BGEB	biogenic
O=CCCCCOc1ccc(Cl)cc1	2512570	LSDQSFHVEXRKLV-UHFFFAOYSA-N	212.676	3.088	30	40	BGEB	
C=C(Br)Cc1cccc(OC)c1	15441284	JXWQQCVVQYUIFK-UHFFFAOYSA-N	227.101	3.146	30	40	BGEB	
N#CCC(=O)C(c1ccccc1)c1ccccc1	20156209	MPIRFOIZHGOORT-UHFFFAOYSA-N	235.286	3.301	30	40	BGEB	
C=C(C)c1cccc(C(=O)N=C(C)C)c1	31622204	GSXKEHUTLZDROA-UHFFFAOYSA-N	201.269	3.341	30	40	BGEB	
C#Cc1cccc(OCc2ccccc2F)c1	199770377	FRUFJWSCPUELKC-UHFFFAOYSA-N	226.250	3.386	30	40	BGEB	
CCC(CC)C(=O)c1ccc(C#N)c(F)c1	309190019	MXBQWIWEVBQQLX-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
COc1ccc(/C=N/N(C)c2ccccc2)cc1	8204460	UAVOVDWXWRXKPS-FOWTUZBSSA-N	240.306	3.166	30	40	BGEB	
C/C(CCc1ccc(OC(C)C)cc1)=N/O	19510533	YEYCDZHGPZTRLS-KAMYIIQDSA-N	221.300	3.257	30	40	BGEB	
CCCCOc1c(C)cc(C)cc1C#N	225291748	YPWYRKHRGFEATF-UHFFFAOYSA-N	203.285	3.354	30	40	BGEB	
Cc1cc(C)c(C#N)c(SC(C)C)n1	159082	OZUKTYNGPFHICY-UHFFFAOYSA-N	206.314	3.071	30	40	BGEB	
C=C(C)COc1ccc(Br)cc1	1670359	KHQSRDPRMBZDDT-UHFFFAOYSA-N	227.101	3.404	30	40	BGEB	in-vitro
N#C[C@H](CCc1ccncc1)c1ccccc1	17301983	GIUOYPFJKRTFLD-HNNXBMFYSA-N	222.291	3.322	30	40	BGEB	
C=CCc1ccccc1OCC[C@H]1CCCNC1	42772612	UJZVRBHQDWJONX-CQSZACIVSA-N	245.366	3.184	30	40	BGEB	
C=C(C)COc1cc(C(=O)O)cc2occc12	72228304	FDEJXCNSXSJHIO-UHFFFAOYSA-N	232.235	3.086	30	40	BGEB	
N#CCCCCCC(=O)c1cnccc1Cl	91676222	HHNGRQZAEWHPRV-UHFFFAOYSA-N	236.702	3.392	30	40	BGEB	
CCC/C=C/C/C=C/C=C\C=NNN=O	299888532	NKTGCVUIESDXPU-KDFFYRMISA-N	207.277	3.102	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]12	28276	CVUANYCQTOGILD-PWNZVWSESA-N	232.323	3.241	30	40	BGEB	
CC(C)(C)C(=O)/C=C/c1cccc(C#N)c1	1624846	GHOBVKLZRWQDDP-BQYQJAHWSA-N	213.280	3.187	30	40	BGEB	
N#Cc1cccc(C(=O)/C=C/c2cccc(O)c2)c1	59270222	ZDJAFRPKQBHYTI-BQYQJAHWSA-N	249.269	3.160	30	40	BGEB	
N#Cc1cccc(Sc2ccccc2F)n1	81622118	UDPUDDRRCZDZPH-UHFFFAOYSA-N	230.267	3.244	30	40	BGEB	
CC(C)(C)C(=O)/C(O)=C/c1ccccc1	104092337	CSADPADNFJNWRI-LUAWRHEFSA-N	204.269	3.201	30	40	BGEB	
N#Cc1ccccc1/N=C/c1ccccc1O	46397	IEWFISGZEVZDRK-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
Cc1ccccc1[C@H](C#N)c1ccc(Cl)nn1	1400020	YBNZPUBRGHILIU-NSHDSACASA-N	243.697	3.094	30	40	BGEB	
C=C(C)C(=O)Nc1cccc(C(F)(F)F)c1	2584462	OETLZVCBEFCBAO-UHFFFAOYSA-N	229.201	3.220	30	40	BGEB	in-vitro
Cc1ccc(/N=C/c2ccc(O)cc2O)cc1	4603893	GIIHPUPVBCPYQH-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
N#Cc1ccc(CN2CCCCCCC2)cc1	20265901	HFLMYBWSZWNTMS-UHFFFAOYSA-N	228.339	3.324	30	40	BGEB	
Cc1noc(C)c1CSc1cccc(C#N)c1	89532423	SIUKZWYMROKOBU-UHFFFAOYSA-N	244.319	3.455	30	40	BGEB	
CC[C@@H](NCCCC#N)c1ccc(F)cc1F	96491954	HRZJPRDTJABBJA-CYBMUJFWSA-N	238.281	3.309	30	40	BGEB	
C(=N\c1cccnc1)\c1ccc2ccccc2n1	104077021	PYEWJNHJTMNPEM-BOPFTXTBSA-N	233.274	3.380	30	40	BGEB	
N#Cc1ccc(C2SCCCS2)cc1	76628	HJKDEHIETWUANJ-UHFFFAOYSA-N	221.350	3.427	30	40	BGEB	
N#C/N=C/N(Cc1ccccc1)Cc1ccccc1	1852083	YOBCOKDNZASQFB-NBVRZTHBSA-N	249.317	3.198	30	40	BGEB	
N/N=C(\c1ccccc1)c1ccc(Cl)cc1	4990556	UAPAHLNYPGDDBX-DTQAZKPQSA-N	230.698	3.051	30	40	BGEB	
CN/C(C)=N\C(=C(Cl)Cl)c1ccccc1	15022490	YQZQICXZRYXFCQ-UHFFFAOYSA-N	243.137	3.428	30	40	BGEB	
N#CCCc1cc(Cl)cc(Cl)c1	36204148	DPHXXUJDYXWRMH-UHFFFAOYSA-N	200.068	3.450	30	40	BGEB	
C=C(C)CNC1(c2nccs2)CCCC1	83214826	VJPJZHRDRAKNFP-UHFFFAOYSA-N	222.357	3.078	30	40	BGEB	
ON=C(c1cccs1)c1cccs1	132945	UXSSDPITEOFAMK-UHFFFAOYSA-N	209.295	3.036	30	40	BGEB	
C[C@]1(C(=O)c2ccccc2)O[C@H]1c1ccccc1	1744797	BZCCWSUKEWCJCO-JKSUJKDBSA-N	238.286	3.400	30	40	BGEB	
C[C@H]1CC[C@@H](C[C@@H](C)S)C[C@@H]1S	4775693	FNVCNCIKDPBTAK-JXUBOQSCSA-N	204.404	3.429	30	40	BGEB	
C#Cc1cccc(NC(=O)c2ccc(Cl)o2)c1	13001346	RDRKACRCGICQSL-UHFFFAOYSA-N	245.665	3.167	30	40	BGEB	
C=C(C)CCc1ccc(OC(C)=O)cc1	85650721	JWJCVWOFODYFPQ-UHFFFAOYSA-N	204.269	3.121	30	40	BGEB	
CCCCCc1c(N)cc(C#N)n1CC(C)C	225852199	YJTFQOTXEJUZAO-UHFFFAOYSA-N	233.359	3.331	30	40	BGEB	
CC(=O)/C=C/c1c(C)n(C)c2ccccc12	1722654	ZMBXDKHEFVSQBO-CMDGGOBGSA-N	213.280	3.089	30	40	BGEB	
Cc1ccc(/C=C/C(=O)c2ccc(C)o2)o1	32925233	YBPPUFINQDVBKF-VOTSOKGWSA-N	216.236	3.386	30	40	BGEB	
CC(C)=NNc1ccc(Cl)cc1[N+](=O)[O-]	70461219	UWDISKGUILEONB-UHFFFAOYSA-N	227.651	3.056	30	40	BGEB	
CCCCCCCCCC(=O)OC[C@H]1CO1	97978712	FZBIESPTFIVNEJ-GFCCVEGCSA-N	228.332	3.069	30	40	BGEB	in-vitro
N#CC1(Cc2ccc(Cl)cc2F)CC1	306686519	KHMKRXSRUGOOIO-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
N#Cc1cccc(/N=C/c2ccc(O)cc2)c1	65785	MNDFBXDIEHMFQQ-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
C/C=C/c1c(C)[nH]c(=S)c(C#N)c1C	496058	BJGPDEASYNMNNA-SNAWJCMRSA-N	204.298	3.266	30	40	BGEB	
Cc1ccc(/C=N/c2ccccc2N)cc1	6400576	PZMBADCVUMXNGS-MHWRWJLKSA-N	210.280	3.328	30	40	BGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NC1CCCC1)C2	12384165	LCBDSFMHRUSAEJ-LRDDRELGSA-N	247.382	3.428	30	40	BGEB	
Cc1cccc(/N=C/c2ccc(O)cc2O)c1	13896793	JUSGRBCSKJEDNF-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
Cc1cc(C#N)ccc1-c1scnc1C	642882941	WWMFDXVEQYQYCX-UHFFFAOYSA-N	214.293	3.299	30	40	BGEB	
Cc1cc(C)c(C#N)c(Oc2ccccc2)n1	545785	DNYKOSXWIKBDLH-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
CCCCCCCCC(=O)O[C@@H](C)C#N	2041995	MLBPSEQYNWXISB-NSHDSACASA-N	211.305	3.192	30	40	BGEB	
Clc1cccc(Cl)c1/N=C1\CCCN1	3066900	ZBALZMHKFBREEV-UHFFFAOYSA-N	229.110	3.407	30	40	BGEB	
O/N=C/c1cc(-c2ccccc2)oc1Cl	3162481	TXRWKFZUYBBYEI-NTUHNPAUSA-N	221.643	3.408	30	40	BGEB	
CC(/C=C\c1ccc(/C=C/C(C)=N/O)cc1)=N\O	4701155	OYPWIVGFUIGWPE-RPGXUSIGSA-N	244.294	3.413	30	40	BGEB	
CC[C@H]1CCCCN1Cc1ccccc1C#N	31945809	QHRZQMTVZCKSJY-HNNXBMFYSA-N	228.339	3.323	30	40	BGEB	
C[Si](C)(C)C1=C[C@@H]2CCCC[C@H]2C1=O	195753029	CWBXDKVNKLNNKW-VHSXEESVSA-N	208.377	3.179	30	40	BGEB	
CCN[C@H](C#N)c1ccc(Cl)c(Cl)c1	20379198	FRGKFFXXDLAUPD-SNVBAGLBSA-N	229.110	3.168	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(CC)cc1	95632195	VTGOIWZAVSJQHO-OAHLLOKOSA-N	216.324	3.152	30	40	BGEB	
C#CCC1(O)c2ccccc2Oc2ccccc21	96194476	IDKXNQMGDQIJLR-UHFFFAOYSA-N	236.270	3.052	30	40	BGEB	
Cn1c(C#N)ccc1CC1CCCCC1	226023549	XMQUNHKPUCXOLH-UHFFFAOYSA-N	202.301	3.020	30	40	BGEB	
C=CCNCCCOc1cc(C)cc(C)c1C	4568364	OHZAMRKSPCFPQF-UHFFFAOYSA-N	233.355	3.156	30	40	BGEB	
CN1/C(=C/C(=O)C2CCC2)Sc2ccccc21	4595362	AFTYHRHVSZOJGJ-ZROIWOOFSA-N	245.347	3.439	30	40	BGEB	
C=CCOc1ccccc1Br	5157867	PXOIJEJWBLMJHW-UHFFFAOYSA-N	213.074	3.014	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N\Nc2ccccc2)c1	31649359	FHOAYWBRYJHYIT-UVTDQMKNSA-N	241.250	3.041	30	40	BGEB	
Clc1cccc(/C=N\Nc2nccs2)c1	32653935	YLMKEUXFUDNJNG-QPEQYQDCSA-N	237.715	3.243	30	40	BGEB	aggregator
Cc1cccc(Nc2ccc(N)cc2C#N)c1	41020638	CJMQXNYQTLKRPL-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
C[C@H](C#N)CC(=O)c1ccc(C(F)(F)F)cc1	43368241	WTKSTSWDJUMOIP-QMMMGPOBSA-N	241.212	3.438	30	40	BGEB	
O=C1C2=C(O)CCC[C@H]2Cc2ccccc21	100356711	HSXQPMVKNQWABF-JTQLQIEISA-N	214.264	3.038	30	40	BGEB	
Oc1ccc(C/N=C\c2ccccc2)cc1	104110179	GAWCDMWFZFICCP-GDNBJRDFSA-N	211.264	3.011	30	40	BGEB	
COc1cc2c(cc1C#N)C(C)=CC(C)(C)N2C	223792901	WPGWFGDGZDXWNO-UHFFFAOYSA-N	242.322	3.199	30	40	BGEB	
C=C(Br)CCCCC(=O)OCC	2567422	YVBBSEWUJPHSFF-UHFFFAOYSA-N	235.121	3.019	30	40	BGEB	
N#CCCCCOc1cc(F)cc(F)c1	54933072	PCQMWZDDCSFKAB-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
CCc1cc(C)n(C2CCCC2)c1C#N	78405254	ZGESRQRDPNZNLH-UHFFFAOYSA-N	202.301	3.346	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(F)c(F)c(F)c1	95632770	GOKICXIQHMLPRI-JTQLQIEISA-N	242.240	3.007	30	40	BGEB	
CCCC(=O)/C=C/S/C=C/C(=O)CCC	2557629	CDTBVBQRVUJCFF-FIFLTTCUSA-N	226.341	3.485	30	40	BGEB	
N#Cc1ccccc1N1CCc2ccccc21	20077192	DTZPSICQSXOXQQ-UHFFFAOYSA-N	220.275	3.252	30	40	BGEB	
[N-]=[N+]=Nc1cc2cc(Cl)c(O)cc2oc1=O	72219798	WWYKWDFSKWZFBE-UHFFFAOYSA-N	237.602	3.094	30	40	BGEB	
N#CCC1(COC(=O)c2ccccc2Cl)CC1	78949130	XPLFOYVMDADPDO-UHFFFAOYSA-N	249.697	3.191	30	40	BGEB	
COc1ccc([C@H]2/C(=N\O)CCC[C@@H]2C)cc1	104221413	WOQDQFVGOXQPPQ-PSHXEZIBSA-N	233.311	3.429	30	40	BGEB	
CCC(C)(C)C(=O)c1ccc(C#N)c(F)c1	309378783	WWLYVCWRSOHBDQ-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
Cc1ccc(/N=C\c2cccn2C)c(C)c1	409088983	MLUNPALESUTKQK-GDNBJRDFSA-N	212.296	3.393	30	40	BGEB	
O=C(/C=C\c1ccco1)c1cccc([N+](=O)[O-])c1	17302967	DUWCFILRTWWPFG-SREVYHEPSA-N	243.218	3.084	30	40	BGEB	
CCC(=O)[C@@H](C#N)c1cccc(C(F)(F)F)c1	34975700	NKCVQEJUZMETHE-JTQLQIEISA-N	241.212	3.292	30	40	BGEB	
C(=N\N1CCCCCC1)\c1ccc2c(c1)CCC2	35239531	SJCSSQNMVNIERH-LGMDPLHJSA-N	242.366	3.385	30	40	BGEB	
Cc1nc(C2CC2)nc(SC(C)C)c1C#N	40497238	YMIFJRCLUSDQIS-UHFFFAOYSA-N	233.340	3.035	30	40	BGEB	
CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	100499715	RKXAGCYBDLUKAJ-UHFFFAOYSA-N	246.072	3.269	30	40	BGEB	
FC(F)(F)/C=C\C(F)(F)C(F)(F)F	113210668	CVMVAHSMKGITAV-UPHRSURJSA-N	214.055	3.303	30	40	BGEB	
C#CC(C)(C)OC(=O)Nc1ccc(Cl)cc1	1720987	JDCYLDGYWWSQPS-UHFFFAOYSA-N	237.686	3.300	30	40	BGEB	
N#Cc1cc(Cl)nc2ccc(Cl)cc12	62151958	FARGULUBVYWUNI-UHFFFAOYSA-N	223.062	3.413	30	40	BGEB	in-vitro
CC[C@H]1CCCCCN1CCCCC#N	71916196	AIWPICYHHJGZSY-ZDUSSCGKSA-N	208.349	3.335	30	40	BGEB	
CCC(=N\O)/C(C)=C\c1ccc(F)cc1	90372478	HKROEBDHHKMNBZ-VMXLIBDNSA-N	207.248	3.469	30	40	BGEB	
C=CCOC(=O)Cc1cccc2ccccc12	1679658	YKVBTNZWLOHUGT-UHFFFAOYSA-N	226.275	3.112	30	40	BGEB	
CC1=CC[C@@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O	5232317	BYZYQYOUMAVMHK-JAAXMTQOSA-N	248.366	3.099	30	40	BGEB	
C=C1C[C@]2(O)O[C@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13	6037677	QRMPRVXWPCLVNI-LXFSFDBISA-N	236.355	3.112	30	40	BGEB	endogenous,in-man
CCCc1c(C#N)c(Cl)nc2c1CCC2	96511089	WJXPCLGIFXLOLC-UHFFFAOYSA-N	220.703	3.048	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccc(F)cc1	297019	IRUHRDJZSLIDNH-OQLLNIDSSA-N	244.225	3.485	30	40	BGEB	
O=CC(Cc1ccccc1)Cc1ccccc1	35874629	SFGRQCGOHCSUHP-UHFFFAOYSA-N	224.303	3.287	30	40	BGEB	in-vitro
O=C(/C=C/NCc1ccccc1)c1ccccc1	100244838	IVRRMSTXQCAAKY-VAWYXSNFSA-N	237.302	3.173	30	40	BGEB	
C=CCOc1ccc(C(=O)NCCC(C)C)cc1	8494252	OJNRXNPPCYRLEN-UHFFFAOYSA-N	247.338	3.027	30	40	BGEB	
C=CCCO/C=C/O/C=C/OCCC=C	33753929	HHTPRNDVMKBGIG-WGDLNXRISA-N	210.273	3.131	30	40	BGEB	
CC(C)=NNc1cc(C)c(C)cc1[N+](=O)[O-]	70461245	JRGSJYKMJZQCAQ-UHFFFAOYSA-N	221.260	3.019	30	40	BGEB	
C=C(C)c1cc2cc(OC)c(OC)cc2o1	15119312	QKZBZZKLSFFYAH-UHFFFAOYSA-N	218.252	3.483	30	40	BGEB	biogenic,in-vitro
O/N=C1/c2ccccc2-c2ccc(F)cc21	17380291	SGBFKSKVPJDHGB-SQFISAMPSA-N	213.211	3.033	30	40	BGEB	
N#CCCOc1cc(Cl)cc(Cl)c1	35159633	BKWFDLRDLNATBA-UHFFFAOYSA-N	216.067	3.286	30	40	BGEB	
Cc1cccc(C/N=C/c2ccccc2O)c1	57411852	WUABZSLIFDPQOA-LFIBNONCSA-N	225.291	3.320	30	40	BGEB	
Cc1ccc([C@H]2O[C@H]2C(=O)c2ccccc2)cc1	1664214	PAAXZHAKZNCFBI-CVEARBPZSA-N	238.286	3.318	30	40	BGEB	
C/C=C/C=N/Nc1nc2ccccc2s1	3206522	HFYUQMQBDOCOMO-NQPRBDNZSA-N	217.297	3.270	30	40	BGEB	
Cc1ccc([C@@H](C)Nc2cc(C#N)ccn2)s1	49184453	LAMJRROXWBZMPP-SNVBAGLBSA-N	243.335	3.496	30	40	BGEB	
C=C(C)CNc1ccc(C)c(C(=O)NC(C)C)c1	66471923	CEBARHJXXAMHSU-UHFFFAOYSA-N	246.354	3.121	30	40	BGEB	
C=CCc1cc(F)cc(F)c1OCCC	95732169	DGARJCHZKLVTHN-UHFFFAOYSA-N	212.239	3.482	30	40	BGEB	
C(=N\OCc1ccccc1)\c1ccsc1	198565555	TXSPYNHSTBQGLX-JYRVWZFOSA-N	217.293	3.299	30	40	BGEB	
Oc1ccc2ccccc2c1/C=N/c1ncccn1	3157095	QPIQQOASISHHEZ-VCHYOVAHSA-N	249.273	3.086	30	40	BGEB	
Cc1cc(NC2=CC(=O)C[C@@H](CC(C)C)C2)no1	5212361	ACZOKBUQMWSTCW-NSHDSACASA-N	248.326	3.304	30	40	BGEB	
C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C	5455616	IJGMVUXEZUEDJR-RTWAVKEYSA-N	234.339	3.480	30	40	BGEB	biogenic,in-vitro
CC(C)c1ccccc1/N=C1\SCCN1C	6560511	OGXCBVAYRRENCP-YPKPFQOOSA-N	234.368	3.476	30	40	BGEB	
N#Cc1ccccc1Oc1ccc(C=O)cc1	20079459	ZKGXIIJBXOXTIM-UHFFFAOYSA-N	223.231	3.163	30	40	BGEB	
N#Cc1ncc(-c2ccncc2)cc1C(F)(F)F	47212700	NKRCZOORCFFDOR-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631474	OQFGAJGJGZEXOG-INIZCTEOSA-N	230.351	3.497	30	40	BGEB	
C=CCc1c(F)cc(Br)cc1F	606289211	ZSGJWFIDVGGHEX-UHFFFAOYSA-N	233.055	3.456	30	40	BGEB	
Cc1ccc(Oc2cncc(C#N)c2)c(C)c1	685937700	PGIJIDHXMBXQPN-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(O)cc2)cc1	18036964	SLHOVHNNONKHGF-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
CCCCCCCCCC[C@H]1OC(=O)[C@H]2O[C@H]21	68562389	ZHWBPFBXHYDVLS-AGIUHOORSA-N	240.343	3.210	30	40	BGEB	
CCc1cc(C)n(Cc2cccc(F)c2)c1C#N	78405320	ROQFCEUVHZAVNH-UHFFFAOYSA-N	242.297	3.418	30	40	BGEB	
CCCN(CC#Cc1cccc(F)c1)CCC	95632459	WZOQFHFVONGHAP-UHFFFAOYSA-N	233.330	3.299	30	40	BGEB	
N#Cc1ccc(F)c(Oc2ccccc2)c1	137997941	VWAPSGBFTKGRMA-UHFFFAOYSA-N	213.211	3.490	30	40	BGEB	
C[S+]1c2ccccc2Cc2ccccc21	5181081	GAFRXWZQTAJAEB-UHFFFAOYSA-N	213.325	3.257	30	40	BGEB	
N#C[C@H](NCCc1ccccc1)c1ccccc1	19986926	UFTCLJPFCVHRNP-INIZCTEOSA-N	236.318	3.084	30	40	BGEB	in-vitro
Cc1cc(C)c(Cn2cccc2C#N)c(C)c1	32919150	NPEFFJTVTOJYJC-UHFFFAOYSA-N	224.307	3.333	30	40	BGEB	
CC[C@@H](Nc1ccc(C#N)cc1)C(C)C	37212108	WGCIIBHYINWPHY-CYBMUJFWSA-N	202.301	3.405	30	40	BGEB	
CC(C)C(=O)[C@H](C#N)c1ccc(Cl)cc1	34975634	KENBWTPYJULPQJ-LLVKDONJSA-N	221.687	3.172	30	40	BGEB	
C=CC[C@H](Cc1ccc(Cl)cc1)C(=O)O	86336536	AYKCRVGFKUDDDJ-SNVBAGLBSA-N	224.687	3.159	30	40	BGEB	
CC(C)(C)c1ccc([C@@H]2COC(CC#N)=N2)cc1	1911918480	SRBVTXNKCAOKID-ZDUSSCGKSA-N	242.322	3.368	30	40	BGEB	
CCN(CC)/C(=N/C(C)C)c1ccccc1	1572225	GNLOTOGICPEUIF-CCEZHUSRSA-N	218.344	3.183	30	40	BGEB	
O=C(C[C@@H]1O[C@H]1c1ccccc1)c1ccccc1	1660018	FUDUKKLZSWAAEW-HOTGVXAUSA-N	238.286	3.400	30	40	BGEB	
C=C(Br)CCc1ccc(C#N)cc1	2567492	HNSWXBSYVYKUEI-UHFFFAOYSA-N	236.112	3.399	30	40	BGEB	
Fc1cccc(Cl)c1/C=N/Nc1ccccn1	5694558	DFIAVYFHNNUKLR-LZYBPNLTSA-N	249.676	3.320	30	40	BGEB	
C[C@H](C#N)c1nc2ccccc2n1C(F)F	8390503	YSFPDURHYIPDGP-SSDOTTSWSA-N	221.210	3.058	30	40	BGEB	in-vitro
C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	22052598	WNAHEVXTGAEKIY-CYBMUJFWSA-N	247.338	3.308	30	40	BGEB	in-vitro
N#Cc1ccc(OCc2ccccc2)cc1F	34485318	FNDBNJUWRRLOHU-UHFFFAOYSA-N	227.238	3.276	30	40	BGEB	
C=C1N(C(=O)c2ccccc2)N=C(C)C1(C)C	34765102	ACSCPINKFVPQDK-UHFFFAOYSA-N	228.295	3.058	30	40	BGEB	
Oc1ccccc1/C=N/CCCc1ccccc1	57411832	ODDSBDVOXHNALJ-GHRIWEEISA-N	239.318	3.444	30	40	BGEB	
C1=C[C@H]2C[C@H]1C[C@H]2/C=N\N=C\[C@H]1C[C@@H]2C=C[C@@H]1C2	104166285	GDSUFDQAFYAQIL-AJEZLYHSSA-N	240.350	3.467	30	40	BGEB	
Cc1ncsc1-c1ccc(C#N)cc1F	642882895	LTNVQZVNJWQRDH-UHFFFAOYSA-N	218.256	3.129	30	40	BGEB	
C/C(=N\OCc1ccc(F)cc1)c1cnoc1C	1392472	VHLDQGMFJXERAO-CXUHLZMHSA-N	248.257	3.063	30	40	BGEB	
CC(C)CCOC(=O)[C@]1(C)O[C@H]1c1ccccc1	1734135	TVLNYAGQUSLRJJ-DZGCQCFKSA-N	248.322	3.106	30	40	BGEB	
C(=N/Nc1nc2ccccc2o1)\c1cccs1	4194843	AVYGEHSDTYPMQI-MDWZMJQESA-N	243.291	3.335	30	40	BGEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccco1	5162323	SIDWGHFRYBSLGG-OVCLIPMQSA-N	236.221	3.394	30	40	BGEB	
N#Cc1c(Cl)nc2c(c1C#N)CCCCCC2	15107892	QYEVVWLUBLOJES-UHFFFAOYSA-N	245.713	3.137	30	40	BGEB	
CC[C@@H](C#N)c1ccc(Br)cc1	19728894	XKDZPVMRZRBXOK-QMMMGPOBSA-N	224.101	3.466	30	40	BGEB	
Cc1cc(/C=N\C2CCCCC2)c(C)n1C	408786382	IXAGAEOTOJQFLH-GDNBJRDFSA-N	218.344	3.394	30	40	BGEB	
C[C@H]1C[C@@H](C)CN(Cc2ccccc2C#N)C1	19804726	PQFZKJDJTXLSCY-BETUJISGSA-N	228.339	3.036	30	40	BGEB	
Cc1cc(OCCC#N)cc(C)c1Cl	20136124	LINKIHHQDCGPMB-UHFFFAOYSA-N	209.676	3.249	30	40	BGEB	
N#CCCc1cccc(C(=O)c2ccccc2)c1	26893766	ZQGQYJOEFBMWQH-UHFFFAOYSA-N	235.286	3.374	30	40	BGEB	
N#Cc1c(C(F)F)cc(Cl)nc1Cl	98181150	OMDNWHGGEZMSFS-UHFFFAOYSA-N	223.009	3.198	30	40	BGEB	
COc1ccc(/N=C\c2ccc(C#N)cc2)cc1	100489456	ASVSTYQWCPHCFY-BOPFTXTBSA-N	236.274	3.317	30	40	BGEB	
Cc1ccc(-n2cccc2C#N)cc1Cl	144067713	SZLDXNPEALXDRM-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
N#Cc1ccc(C(=O)C2CCCCC2)cc1F	575361996	ZWHARSNKGJEJOM-UHFFFAOYSA-N	231.270	3.460	30	40	BGEB	
C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1	14452355	WDFLKCAWQQMJCA-SNPRPXQTSA-N	234.339	3.019	30	40	BGEB	endogenous,in-man
C=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	34484077	WNAHEVXTGAEKIY-ZDUSSCGKSA-N	247.338	3.308	30	40	BGEB	in-vitro
O=Cc1ccc(C#Cc2ccc(F)cc2)cc1	40457346	FZZSEUBEUGFYRX-UHFFFAOYSA-N	224.234	3.038	30	40	BGEB	
CCCCCCCc1nc(CCN)cs1	110766555	OFWWSGCNLIWZRK-UHFFFAOYSA-N	226.389	3.157	30	40	BGEB	
C=CCn1c(C=O)ccc1CCC(C)C	226025089	CNPDNDQUVJGPPE-UHFFFAOYSA-N	205.301	3.075	30	40	BGEB	
Cc1cc(/C=N/Nc2ccccc2)cc(C)c1O	43776096	NYMFLVZHISQLAC-MHWRWJLKSA-N	240.306	3.455	30	40	BGEB	
Cc1cc([C@@H](C)Nc2ccc(C#N)cn2)c(C)o1	44730899	ORIHBNKLROLJNK-SNVBAGLBSA-N	241.294	3.336	30	40	BGEB	
C=CC[C@H](O)c1ccc(CC(C)C)cc1	84194195	PJIAESCRZTYNKC-AWEZNQCLSA-N	204.313	3.495	30	40	BGEB	
O=C[C@@H]1CC[C@H](c2ccc3ccccc3c2)O1	1612715	QKXMIVPXNIXTPG-LSDHHAIUSA-N	226.275	3.259	30	40	BGEB	
C=C(C)[C@H]1CC[C@H](C)O[C@H]1CN1CCCCC1	4728805	HBGZKWRENUTODV-ZNMIVQPWSA-N	237.387	3.232	30	40	BGEB	
Nc1cccc(C#Cc2ccc(F)c(Cl)c2)c1	95632884	SUSKWMYVKFLNHI-UHFFFAOYSA-N	245.684	3.461	30	40	BGEB	
CNc1oc(CCC2CCCCC2)nc1C#N	96346174	WEDBFXBWWIXBCG-UHFFFAOYSA-N	233.315	3.101	30	40	BGEB	
N#Cc1c(Cl)nc(C2CC2)c2c1CCCC2	96509705	LIKCUVLSIRZOFI-UHFFFAOYSA-N	232.714	3.363	30	40	BGEB	
Cc1ccc(/C=C2\Cc3ccccc3C2=O)o1	409367794	GOCGYTBFLGZPGW-FMIVXFBMSA-N	224.259	3.410	30	40	BGEB	
N#CCCNc1ccc2c(c1)C(=O)c1ccccc1-2	1706811	LRMYSGCITPFXGY-UHFFFAOYSA-N	248.285	3.224	30	40	BGEB	
C=CCNCCCOc1c(C)cccc1Cl	4568367	PLYWQYSMJHZLEA-UHFFFAOYSA-N	239.746	3.193	30	40	BGEB	
N#C[C@@H](Nc1ccccc1)c1ccsc1	6732272	GWPXWDSCQZHEAL-GFCCVEGCSA-N	214.293	3.425	30	40	BGEB	
CC1=C/C(=N\Nc2ncnc3sccc23)CC1	19329963	HJWVYDRMDHUYEL-DHDCSXOGSA-N	244.323	3.199	30	40	BGEB	
CC[C@@H]1CCCN(c2nc(C)cc(C)c2C#N)C1	40435463	DUVYMQBMDMLUOP-CYBMUJFWSA-N	243.354	3.197	30	40	BGEB	
CCc1oc(C(=O)OCCCCC#N)cc1C	89280282	LZRVZXWRTOYTIH-UHFFFAOYSA-N	235.283	3.001	30	40	BGEB	
C[Si](C)(C)C#Cc1cnn(C2CCCC2)c1	203600113	KLAPIZOCAWLACL-UHFFFAOYSA-N	232.403	3.227	30	40	BGEB	
COc1ccc(Cl)cc1-n1cccc1C#N	223736084	CMRVHIWMYSNYDT-UHFFFAOYSA-N	232.670	3.011	30	40	BGEB	
FC(F)(F)[C@H]1C[C@@H](S)c2ccccc2O1	43464967	BTTWZRLWHSQWAO-RKDXNWHRSA-N	234.242	3.371	30	40	BGEB	
Cc1nc(N2CCCc3ccccc32)ccc1C#N	72224952	ODEBSITZJBCAPR-UHFFFAOYSA-N	249.317	3.346	30	40	BGEB	
C=CCNc1cccc(NC(=O)OCC)c1C	89104232	XKDACVSBLBRDBR-UHFFFAOYSA-N	234.299	3.161	30	40	BGEB	
N#CCCCCCOc1cc(F)ccc1F	95733891	RCPFIZRPIPNYST-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
N#Cc1c(C(F)F)cc(C(F)F)nc1S	2558560	CETDYEUSCWNRIF-UHFFFAOYSA-N	236.193	3.117	30	40	BGEB	
O=C1CCC[C@@H]2O[C@@H]2[C@@H]2CCCCCC[C@H]12	6613463	DXUOWLFRAIQUSP-UZGDPCLZSA-N	222.328	3.093	30	40	BGEB	
O=CCCc1ccc(Cl)cc1Cl	22056986	JCVDWIAVFOPBGX-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	in-vitro
CCSc1nc(-c2ccco2)ccc1C#N	521160	DDZYTAFAGOAYQQ-UHFFFAOYSA-N	230.292	3.325	30	40	BGEB	
C#C[C@@](C)(CC)OC(=O)Nc1ccccc1	1600656	WAFZITIKYSEYOM-ZDUSSCGKSA-N	217.268	3.037	30	40	BGEB	
CCCCCCCCSC1=NCCN1	1686309	BDIJXDSQDKRPTN-UHFFFAOYSA-N	214.378	3.039	30	40	BGEB	
CC(C)(C)N/N=C/c1cccc(OC(F)F)c1	3167720	IVEVZOFOBFQDJG-OVCLIPMQSA-N	242.269	3.010	30	40	BGEB	
CSc1snc(-c2ccccc2)c1C#N	98016	QQMGQRGVBAXBBL-UHFFFAOYSA-N	232.333	3.404	30	40	BGEB	
C#CC[N+](C)(C)Cc1cccc2ccccc12	1248668	LYMAICZYDZYGML-UHFFFAOYSA-N	224.327	3.049	30	40	BGEB	
c1ccc(Oc2ccc(OC[C@@H]3CO3)cc2)cc1	12504828	JLMPGCFZWRLQMV-OAHLLOKOSA-N	242.274	3.257	30	40	BGEB	
CN(C)[C@@H](C#N)c1ccc(Cl)cc1Cl	19935005	FVIKLOJHWDSJPW-JTQLQIEISA-N	229.110	3.120	30	40	BGEB	
C[Si](C)(C)C#Cc1cc(C#N)c(Cl)cc1N	224678809	LOYKVOMSCYQBQF-UHFFFAOYSA-N	248.789	3.023	30	40	BGEB	
C=CCCc1ccccc1NC(=O)[C@@H]1C[C@H]1C	252480706	CDWLYJSILNTGPO-DGCLKSJQSA-N	229.323	3.400	30	40	BGEB	
C=CCNCc1[nH]c2ccccc2c1Cl	9193804	WCOQZMLPMUTCPI-UHFFFAOYSA-N	220.703	3.097	30	40	BGEB	
Cc1nc2ccccc2n1-c1ccc(C#N)cc1	12354516	ZXRGQOWZKLFSQY-UHFFFAOYSA-N	233.274	3.206	30	40	BGEB	
C=C(C)Cn1c([C@@H](O)CCC)nc2ccccc21	20897528	NRBIKHMHHWSWOL-AWEZNQCLSA-N	244.338	3.446	30	40	BGEB	
C=CCn1c(-c2ccc(OC)cc2)c[nH]c1=S	26424345	NNCRHBXXRNKKGG-UHFFFAOYSA-N	246.335	3.407	30	40	BGEB	
COc1ccsc1CNc1ccc(C#N)cc1	97032803	DHGALYDPQLKETA-UHFFFAOYSA-N	244.319	3.240	30	40	BGEB	
CC(C)n1c(C#N)ccc1Cc1ccco1	226031554	LHJPHCQZMMTOKP-UHFFFAOYSA-N	214.268	3.124	30	40	BGEB	
O=C1/C(=C/c2ccccc2)Oc2ccccc21	2786059	OMUOMODZGKSORV-UVTDQMKNSA-N	222.243	3.303	30	40	BGEB	in-vitro
N#C[C@H](Nc1ccccc1)c1ccsc1	6732271	GWPXWDSCQZHEAL-LBPRGKRZSA-N	214.293	3.425	30	40	BGEB	
COc1ccc(/N=C\c2ccccc2)cc1	18123077	LKHMZCUKGPUKEA-PTNGSMBKSA-N	211.264	3.446	30	40	BGEB	
C#CCN1C=CC(=C(N=O)c2ccccc2)C=C1	38314945	NSSHCDVQCAWQMV-UHFFFAOYSA-N	236.274	3.140	30	40	BGEB	
C=C(C)C(=O)c1ccc(Br)cc1	39433862	JBABXKFMMMDQNC-UHFFFAOYSA-N	225.085	3.208	30	40	BGEB	
C=C(Cl)Cc1ccc(C2OCCO2)s1	43209550	BFESZNIPAQHTSU-UHFFFAOYSA-N	230.716	3.089	30	40	BGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\N1CCCCC1	100367000	CEZIPIPZKBOEKO-WDEOGZSYSA-N	247.382	3.381	30	40	BGEB	
C=C(C)C[C@@H]1C(Br)=CCC[N+]1(C)C	55886	WYKKYDNONAOSKY-LLVKDONJSA-N	245.184	3.080	30	40	BGEB	
CC(C)(C)CC(=O)c1ccccc1C#N	2514138	OYQMSIHPSQKJMX-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
C=CCCCCCCCCCC(CO)CO	19075560	JQYRMHLJMRYUPP-UHFFFAOYSA-N	228.376	3.284	30	40	BGEB	
N#Cc1ccc(OC/C=C/c2ccccc2)nc1	34958429	OFXRUXUYCIUOAG-QPJJXVBHSA-N	236.274	3.045	30	40	BGEB	in-vitro
CCCCc1ccc(C#CCCCO)cc1	95633292	CGUYNWYZBRFDLZ-UHFFFAOYSA-N	216.324	3.153	30	40	BGEB	
CCN(CC)CC#Cc1ccc(Cl)c(F)c1	95633387	YCTFOWFJIGLDCZ-UHFFFAOYSA-N	239.721	3.172	30	40	BGEB	
CCOC(=O)c1ccc(C#C[Si](C)(C)C)cc1	195894989	HGAVGUOKLFNPCA-UHFFFAOYSA-N	246.382	3.092	30	40	BGEB	
C=C1C[C@@]2(C[C@@H](C)CCC2=C(C)C)OC1=O	1575208	MWMLTGFFVGQSLF-IINYFYTJSA-N	220.312	3.385	30	40	BGEB	
CCOC(=O)[C@H](C#N)c1ccc2ccccc2c1	1716646	XSMRCCSZXYUQDE-CQSZACIVSA-N	239.274	3.010	30	40	BGEB	
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2	3900174	PMJXTPSXVZGBSY-UHFFFAOYSA-N	248.351	3.093	30	40	BGEB	
CCN(CC)C(C)(C)C(=O)/C=C\c1ccccc1	17142910	PUNFNGHOEGVDNH-SEYXRHQNSA-N	245.366	3.389	30	40	BGEB	
C[C@H](S)c1ccc(Br)cc1	26514476	ZHYMGSZJYZRBDY-LURJTMIESA-N	217.131	3.440	30	40	BGEB	
CC[C@@H]1CCCCCN1CCCCC#N	71916195	AIWPICYHHJGZSY-CYBMUJFWSA-N	208.349	3.335	30	40	BGEB	
CCc1cc(C)n(Cc2ccccc2)c1C#N	78405262	YAUIBBDDDZCHNN-UHFFFAOYSA-N	224.307	3.279	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(N(C)C)cc1	95633003	ITFSKXFSLZPZBR-MRXNPFEDSA-N	245.366	3.045	30	40	BGEB	
Fc1cc(CCS)cc(C(F)(F)F)c1	95740223	OBFXGRCXZOBNII-UHFFFAOYSA-N	224.222	3.317	30	40	BGEB	
COC(=O)c1sc(N=[N+]=[N-])c(Cl)c1OC	96511036	XOCPUYWECWUSBH-UHFFFAOYSA-N	247.663	3.139	30	40	BGEB	
CC#CCN[C@H]1CCCOc2c(C)cc(C)cc21	97032890	UBCCQDYWUQUFOV-HNNXBMFYSA-N	243.350	3.130	30	40	BGEB	
C[Si](C)(C)C#Cc1ccc(C(F)(F)F)cn1	627281268	FELVVZZWTHXUBI-UHFFFAOYSA-N	243.304	3.329	30	40	BGEB	
C=CCN(Cc1ccccn1)Cc1cccs1	69509068	BXPZEIYSTRLYLJ-UHFFFAOYSA-N	244.363	3.331	30	40	BGEB	
N#Cc1cc(Cl)ccc1OC(F)(F)F	71867313	MBALELAICTYSDI-UHFFFAOYSA-N	221.565	3.110	30	40	BGEB	
CC(C)(C)CC(=O)c1ccc(F)c(C#N)c1	309578031	RBVBEXAGFKFPCY-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
C=CCn1cnnc1SCC1CCCCC1	6607031	OSTDYJRAPNNSIE-UHFFFAOYSA-N	237.372	3.137	30	40	BGEB	
Cc1n[nH]cc1/N=C/c1ccc(Cl)cc1	16249841	PIWURGDIGJDLCR-AWNIVKPZSA-N	219.675	3.122	30	40	BGEB	
CCCC/C(C#N)=N\Oc1ccccc1	5048418	FNPYLWHEDLKAII-SDNWHVSQSA-N	202.257	3.135	30	40	BGEB	
O=C1C=C(Cl)C[C@H](c2ccccc2)C1	6864513	KPDOEBVFJJPTGL-JTQLQIEISA-N	206.672	3.256	30	40	BGEB	
CNCc1ccc(Oc2ccccc2C#N)cc1	34926209	KYJHKJZPTRZIBX-UHFFFAOYSA-N	238.290	3.070	30	40	BGEB	
CC(C)CCN(CCC#N)C(=O)[C@@H]1CC=CCC1	69812413	DEHUGCGSIOIYEN-CQSZACIVSA-N	248.370	3.131	30	40	BGEB	
O=CCCc1cccc(Cl)c1Cl	70738908	FFXMFAOIAOPXMY-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	
C=C(C)C(=O)OCCCC(F)(F)C(F)(F)F	98210633	SXMBTMDQTKUTKF-UHFFFAOYSA-N	246.175	3.084	30	40	BGEB	
Cc1ccccc1C(=O)/C=C(/O)C(F)(F)F	100489670	INKOLQUPGYWWKW-UXBLZVDNSA-N	230.185	3.182	30	40	BGEB	
Cc1ccc(C#N)n1-c1nc2ccccc2s1	223747770	VUVIFVVKOMHBLE-UHFFFAOYSA-N	239.303	3.267	30	40	BGEB	
C=CCn1c(C#N)ccc1CCc1ccccc1	226028783	MQVLPLRERXPYQP-UHFFFAOYSA-N	236.318	3.331	30	40	BGEB	
ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1	170633	AHSBEVKCEQXEOP-GASCZTMLSA-N	244.338	3.034	30	40	BGEB	
N#Cc1cccnc1Nc1cccc(Cl)c1	387641	IKOZKDSKKYJPSD-UHFFFAOYSA-N	229.670	3.350	30	40	BGEB	in-vitro
N#Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	20134619	WHLJGEOVBCYBCV-UHFFFAOYSA-N	248.625	3.380	30	40	BGEB	
COc1ccc(C#CC(C)(C)Cl)cc1F	95632219	JAGZGGXDBVEFNW-UHFFFAOYSA-N	226.678	3.203	30	40	BGEB	
C[C@@H](C#N)Sc1ccc([N+](=O)[O-])cc1Cl	97107145	YEQDLJLBBPQGKR-LURJTMIESA-N	242.687	3.252	30	40	BGEB	
N#Cc1cccn1-c1cccc(Cl)c1	136996578	YKGAHBQTPSABIN-UHFFFAOYSA-N	202.644	3.002	30	40	BGEB	
C=CCC[C@@H](O)CN1[C@H]2CC[C@H]1c1ccccc12	268514463	DCILLNWANKYQPL-KCXAZCMYSA-N	243.350	3.205	30	40	BGEB	
F/C(=C(\F)C(F)(F)F)C(F)(F)F	2004072	WSJULBMCKQTTIG-UPHRSURJSA-N	200.028	3.262	30	40	BGEB	
CCCCCCCCCCS(C)(=O)=O	1595597	YSYOZBQXGGLORB-UHFFFAOYSA-N	220.378	3.172	30	40	BGEB	
N#CCc1ccccc1COc1ccccc1	4240753	YFUQHDYHKZRRMX-UHFFFAOYSA-N	223.275	3.332	30	40	BGEB	
N#Cc1ccc(Oc2cccc(F)c2)cc1	12395577	HPBQAEPAVNQRDT-UHFFFAOYSA-N	213.211	3.490	30	40	BGEB	
C=C(C)Cn1c([C@H](O)CCC)nc2ccccc21	20897525	NRBIKHMHHWSWOL-CQSZACIVSA-N	244.338	3.446	30	40	BGEB	
CC(C)Nc1oc(-c2cccc(F)c2)nc1C#N	96346099	WPGHOUFFSRZFOA-UHFFFAOYSA-N	245.257	3.173	30	40	BGEB	
c1ccc2c(c1)-c1ccccc1C2OC[C@H]1CO1	205052224	AOTVTBSMFYODFB-LLVKDONJSA-N	238.286	3.172	30	40	BGEB	
Clc1ccccc1/N=C1\NCCCS1	3261517	KZRWKTXNDSCUHN-UHFFFAOYSA-N	226.732	3.054	30	40	BGEB	in-vitro
N#Cc1ccccc1CSc1ccccc1N	4137060	ZQFGSYYFNKIUCK-UHFFFAOYSA-N	240.331	3.433	30	40	BGEB	
CC[C@H](C)[C@@H](C)Nc1ccc(C#N)cc1	20008037	WXBQTIRYIPERRQ-WDEREUQCSA-N	202.301	3.405	30	40	BGEB	
CC(C)CNc1cc(Cl)ccc1C#N	36954300	WBGJRMXLBINXPW-UHFFFAOYSA-N	208.692	3.280	30	40	BGEB	
C=CCc1ccc(O[C@@H]2CCCCO2)cc1	43208751	CYYCTOCJUDWOJX-CQSZACIVSA-N	218.296	3.321	30	40	BGEB	
CC[C@H](CC#N)NC[C@@H](C)c1ccccc1	54182827	NOGDSDCUFXZHDE-TZMCWYRMSA-N	216.328	3.072	30	40	BGEB	
C[C@@H](OC[C@H]1CO1)c1ccc(C(F)(F)F)cc1	95096362	LKMQSHIZCNSISK-KCJUWKMLSA-N	246.228	3.182	30	40	BGEB	
Cc1ccc(Cl)cc1C#CC1(O)CCCC1	95631742	URYITOAWFVBIQR-UHFFFAOYSA-N	234.726	3.305	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cccc(C)c1C	95632056	JLVZCYQOUFEONR-OAHLLOKOSA-N	216.324	3.206	30	40	BGEB	
CCCCC[C@H](O)C#Cc1cccc(F)c1	95632442	AIHKOUGVPRFKBL-AWEZNQCLSA-N	220.287	3.118	30	40	BGEB	
Cc1ccc(/N=C/c2ccccc2O)cc1C#N	100102751	XQZGMWSQWYZBJC-LICLKQGHSA-N	236.274	3.323	30	40	BGEB	
CC(=O)c1ccc(/N=C\c2ccccc2O)cc1	101488881	NMHNMJLIXGLSFY-YBEGLDIGSA-N	239.274	3.345	30	40	BGEB	
C=C(Br)CCCCCOC(C)=O	2579420	WQVKOTNCLVXWSH-UHFFFAOYSA-N	235.121	3.019	30	40	BGEB	
Cc1cccc(/N=C2\NCCCS2)c1C	4923241	IYDPJNMWWNBGKZ-UHFFFAOYSA-N	220.341	3.017	30	40	BGEB	
CCCCCC(=O)Nc1cccc(C#N)c1	7265563	ALCYYVNBZKWSBM-UHFFFAOYSA-N	216.284	3.077	30	40	BGEB	
CC(C)[C@H](NCC#N)c1ccccc1Cl	95985226	XDNMDQWSUGJMOS-LBPRGKRZSA-N	222.719	3.150	30	40	BGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(/O)C(F)(F)F	100507131	VTCJAHCGQQPSAH-VPXZGJQCSA-N	248.244	3.386	30	40	BGEB	
ON=C(Cl)c1ccccc1C(F)(F)F	253476061	QKICFEIYQLMRAK-UHFFFAOYSA-N	223.581	3.080	30	40	BGEB	
Cc1ccc(O)c(/C(Cc2ccccc2)=N\O)c1	5541901	KMSTZHDPGZSQNA-PEZBUJJGSA-N	241.290	3.122	30	40	BGEB	
Cc1cccc(CNc2ccc(C#N)cc2)c1	19950741	VZMQNAYUDXBYCV-UHFFFAOYSA-N	222.291	3.479	30	40	BGEB	
Cc1sc(NC(=O)c2ccoc2)c(C#N)c1C	24464410	PQCNFCLUPIVLQH-UHFFFAOYSA-N	246.291	3.082	30	40	BGEB	
Cc1cccc(-c2nc(C#N)c(NC3CC3)o2)c1	551423	YEZUYYIDIMTBBH-UHFFFAOYSA-N	239.278	3.096	30	40	BGEB	
Cc1ccc(/C=N/Nc2nc(C)cs2)cc1	3959004	QYFMAUGUKAPNRN-NTUHNPAUSA-N	231.324	3.206	30	40	BGEB	
N#Cc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1	95644370	PALSWWUKBADMJZ-ZROIWOOFSA-N	246.269	3.051	30	40	BGEB	
Cc1occc1Sc1ccc(C#N)cn1	97236659	SGLISLLIZKFDAX-UHFFFAOYSA-N	216.265	3.006	30	40	BGEB	
CCCCCCCCCCSC[C@@H](N)CO	104204826	ZOSDQBFSQWHZEJ-ZDUSSCGKSA-N	247.448	3.180	30	40	BGEB	
C=C(C)C(=O)c1ccc(Cl)c(OC)c1	234811426	GQIPXGHPOCPXBS-UHFFFAOYSA-N	210.660	3.107	30	40	BGEB	
C/C=C/C(=O)c1cccc(OC(F)F)c1	308816735	VWMLXDXUPQRFIR-DUXPYHPUSA-N	212.195	3.047	30	40	BGEB	
Cc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1	1664212	PAAXZHAKZNCFBI-HZPDHXFCSA-N	238.286	3.318	30	40	BGEB	
CN(C)c1ccc(/C=C\C(=O)C(C)(C)C)cc1	8653682	CZRAFLAJGHUBQB-FLIBITNWSA-N	231.339	3.381	30	40	BGEB	
O/N=C(\c1ccccn1)[C@@H]1C[C@@H]1c1ccccc1	13121998	LLTGJZQOEJPCRO-OVJMFRMASA-N	238.290	3.064	30	40	BGEB	
COc1ccc2c(N=[N+]=[N-])ccnc2c1	16942205	RXLWDARQUCDCTO-UHFFFAOYSA-N	200.201	3.185	30	40	BGEB	
CC(C)C(=O)[C@@H](C#N)c1ccccc1Cl	44268745	SSNKLARRLWEQDM-JTQLQIEISA-N	221.687	3.172	30	40	BGEB	
CCS[C@@H]1CCC[C@H]1Nc1ccc(C#N)cn1	78996801	YLLUQXOIBOYPCJ-VXGBXAGGSA-N	247.367	3.039	30	40	BGEB	
Cc1ccc(C#C[C@@H](O)C(C)C)cc1Cl	95631656	DKBRIDLKGZQDDA-CYBMUJFWSA-N	222.715	3.017	30	40	BGEB	
CC[C@@H](C)C(=O)Nc1ccc(C(C)(C)C#N)cc1	25439841	FKMYFYDKOKJEIY-LLVKDONJSA-N	244.338	3.472	30	40	BGEB	
O=C1/C(=C/c2ccsc2)Oc2cc(O)ccc21	96920987	GBTOYPPMCOUUQO-XGICHPGQSA-N	244.271	3.070	30	40	BGEB	
N#Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12	101037097	FFGXWHCQENRNHP-NRWUCQMLSA-N	205.260	3.111	30	40	BGEB	
C=C1C[C@@H](C)O[C@@H](c2ccc(O)cc2)C1	518777	HAROUZPXOIBJNA-ZWNOBZJWSA-N	204.269	3.188	30	40	BGEB	biogenic
C[C@@H]1Cc2ccccc2N1C1=CC(=O)CCC1	3170401	MJXMNXXEJMQWDX-LLVKDONJSA-N	227.307	3.075	30	40	BGEB	
Cc1ccc(/C=N\N2CCCCCC2)cc1	31666729	FKMBZIIHZUQRKR-QINSGFPZSA-N	216.328	3.205	30	40	BGEB	
O=C(C=Cc1ccc(O)cc1)c1ccccc1	1903867268	PWWCDTYUYPOAIU-UHFFFAOYSA-N	224.259	3.288	30	40	BGEB	
N#C/C=N/N(c1ccccc1)c1ccccc1	3208243	UMDRWCHPNVBOFJ-FOWTUZBSSA-N	221.263	3.334	30	40	BGEB	
N#CCOc1ccc(C(F)(F)F)cc1Cl	95733751	INITUXFHUHSQHZ-UHFFFAOYSA-N	235.592	3.261	30	40	BGEB	
COc1ccc(N=Cc2ccccc2O)cc1	253618205	CLPLWYCYULVJFH-UHFFFAOYSA-N	227.263	3.151	30	40	BGEB	
C=C(C)C(=O)c1ccc(N(CC)CC)cc1	309506286	LAUPCTSJIUASIY-UHFFFAOYSA-N	217.312	3.292	30	40	BGEB	
N#Cc1ccc(CCc2ccccc2)cc1	1662359	HMQUZFVNFHUENY-UHFFFAOYSA-N	207.276	3.343	30	40	BGEB	
Cc1nc(-c2ccccc2)sc1CC#N	1670694	FZYAYXWIMAVAIJ-UHFFFAOYSA-N	214.293	3.185	30	40	BGEB	
O=C[C@@]1(F)CC1(c1ccccc1)c1ccccc1	1609798	HHQIYRXCDLOJOU-HNNXBMFYSA-N	240.277	3.284	30	40	BGEB	
Fc1ccc(/N=C/c2ccncc2)cc1F	3240104	FVWUURDQYAQUEV-LZYBPNLTSA-N	218.206	3.110	30	40	BGEB	
N#Cc1sc2nc3c(cc2c1N)CCCCC3	4115787	MYORJWMKZUOFPO-UHFFFAOYSA-N	243.335	3.019	30	40	BGEB	
O=C(/C=C\c1ccco1)c1ccc([N+](=O)[O-])cc1	4722929	IHVZZXXTLZVZKT-FPLPWBNLSA-N	243.218	3.084	30	40	BGEB	
Cc1ccc(C(=O)/C=C\Nc2cc(C)no2)cc1	16291715	WODWLZHDGOJNNC-FPLPWBNLSA-N	242.278	3.100	30	40	BGEB	
C#Cc1ccc(OC2CCCCC2)cc1	39111317	KOHBCUSWYYDLSQ-UHFFFAOYSA-N	200.281	3.379	30	40	BGEB	
N#CCSC1=Nc2ccccc2CS1	40465958	UFCNXHVDIXDLTF-UHFFFAOYSA-N	220.322	3.178	30	40	BGEB	
C=COCCC(F)(C(F)(F)F)C(F)(F)F	207374952	PPGVHBFAAPSLEH-UHFFFAOYSA-N	240.118	3.370	30	40	BGEB	
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	174809	VLNJIQPXUHMJHQ-UHFFFAOYSA-N	248.281	3.458	30	40	BGEB	
Cc1ccc(N/N=C/c2ccncc2)c(C)c1	4949775	YQPOBQBEPJLLDF-MHWRWJLKSA-N	225.295	3.144	30	40	BGEB	
C(=N/c1nnc(-c2ccccc2)o1)\c1ccccc1	39436732	JWOHJUMOFJPFOI-LFIBNONCSA-N	249.273	3.487	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1cc(C)cc(C)c1	95633038	KVNXITMATAWFON-CQSZACIVSA-N	232.323	3.054	30	40	BGEB	
C[C@H](NCC#N)c1cccc(Cl)c1Cl	95985255	WMPSBCWFJKLYES-ZETCQYMHSA-N	229.110	3.168	30	40	BGEB	
C/C(CC12CC3CC(CC(C3)C1)C2)=N\O	100243486	SQUGMPZYVBNHMQ-NTEUORMPSA-N	207.317	3.443	30	40	BGEB	
CC(C)(C)C(=O)/C=C/c1ccccc1F	1624844	JTNMTTYBTVIDFU-CMDGGOBGSA-N	206.260	3.454	30	40	BGEB	
CC(C)(C)C1CCC(=N[N+](C)(C)C)CC1	4962954	GBTQQBCWLBYHOY-UHFFFAOYSA-N	211.373	3.285	30	40	BGEB	
N#CC1(c2cc(F)cc(Br)c2)CC1	95642956	WBZLQZLPTLUQKG-UHFFFAOYSA-N	240.075	3.143	30	40	BGEB	in-vitro
Fc1ccccc1N/N=C1/C=Nc2ccccc21	108186318	MPHDPIINQPFLFR-JXAWBTAJSA-N	239.253	3.358	30	40	BGEB	
Fc1ccc(C#Cc2ccccc2)cc1F	2245496	RVFOPSBVZKLHOG-UHFFFAOYSA-N	214.214	3.365	30	40	BGEB	
Cc1ccc(/C(=N/O)c2ccccc2)cc1	3097897	DLWJYBRYNWIYIQ-CCEZHUSRSA-N	211.264	3.222	30	40	BGEB	
C[C@@H]1CN(C)[C@H](C)C[C@@]1(CC#N)c1ccccc1	4763945	UVJQLTGNJZDRIA-IIAWOOMASA-N	242.366	3.198	30	40	BGEB	
O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1	6829103	JXNOLRGMLTVKMK-PTNGSMBKSA-N	236.702	3.251	30	40	BGEB	
C[C@H]1CCC/C(=C/Nc2ccc(O)cc2)C1=O	18097854	ABSHKNJGBBLVGD-RGAIUGGKSA-N	231.295	3.077	30	40	BGEB	
N#Cc1ccc(-c2cccc(F)c2)nc1S	62720735	XDOPSWUQQOQDIM-UHFFFAOYSA-N	230.267	3.048	30	40	BGEB	
C[C@H]1C[C@@H]1[C@H](NCC#N)c1ccc(Cl)cc1	96493186	RUELVKBUYXOLSS-TVYUQYBPSA-N	234.730	3.150	30	40	BGEB	
O/N=C/c1ccc(F)c(Oc2ccccc2)c1	100472637	DBGJLFKUOLXQGH-OQLLNIDSSA-N	231.226	3.426	30	40	BGEB	in-vitro
O=C(/C=C/c1cccs1)c1cccc(O)c1	8322387	RAKSVRBBQZFUCC-VOTSOKGWSA-N	230.288	3.350	30	40	BGEB	
CC(C)=C1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C	14450206	QGDQQZUIBMCIHH-YVLXSGLVSA-N	234.339	3.019	30	40	BGEB	biogenic
CCCCCCNC(=O)Nc1ccc(C#N)cc1	32779405	MURUPYXWGHTURO-UHFFFAOYSA-N	245.326	3.260	30	40	BGEB	
N#CCCSc1nc(-c2ccccc2)c[nH]1	49493446	LECGSLHBTKIGBU-UHFFFAOYSA-N	229.308	3.082	30	40	BGEB	
Cc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1	4656666	COUPECWFYCBHIZ-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
C=CCN(CC=C)[C@@H](C)c1ccccc1	34541482	ZUKMOCSJPVKFBQ-ZDUSSCGKSA-N	201.313	3.422	30	40	BGEB	
C=C(Cl)CCc1ccc(OC(C)=O)cc1	85650717	ONGIFUCCOGIRDI-UHFFFAOYSA-N	224.687	3.297	30	40	BGEB	
Cc1ccccc1[C@H](OC[C@@H]1CO1)C(F)(F)F	95096073	PTNKLMRIYSJFGP-ONGXEEELSA-N	246.228	3.014	30	40	BGEB	
F[C@H](C(F)(F)F)C(F)(F)C(F)(F)F	95681953	QXIZXTKKSIAZOR-SFOWXEAESA-N	220.034	3.084	30	40	BGEB	in-vitro
N#Cc1ccc(C(=O)C2CCCC2)cc1F	309196325	SYWWUKKYNWNTCB-UHFFFAOYSA-N	217.243	3.070	30	40	BGEB	
C=CCCC[C@@H](C#N)c1ccc2c(c1)OCO2	5600951	OWQUDBSBQNWQFM-LBPRGKRZSA-N	229.279	3.379	30	40	BGEB	
Cc1ccc(F)c(OCCCCC#N)c1	85555749	ICUJKWXDEGUCPM-UHFFFAOYSA-N	207.248	3.207	30	40	BGEB	
C/C=C/C(=O)c1cc(Cl)ccc1OC	95916324	RURIYQJZKFAAIQ-ONEGZZNKSA-N	210.660	3.107	30	40	BGEB	
CCCCCCCCN(CCC#N)CCOC	100924953	ALAYOKNOUIBYSL-UHFFFAOYSA-N	240.391	3.209	30	40	BGEB	
Cc1cc(C#N)c(C)n1-c1ccc(N(C)C)cc1	223714514	GQPYSIMVMAIDAT-UHFFFAOYSA-N	239.322	3.032	30	40	BGEB	
N#Cc1c2ccccc2nc2ccccc12	4347598	ZBCDNEFWYPYAGB-UHFFFAOYSA-N	204.232	3.260	30	40	BGEB	in-vitro
Cc1ccc(-c2nnc(S[C@H](C)C#N)o2)cc1	5210533	BWEDCEKEFBEXMI-SECBINFHSA-N	245.307	3.049	30	40	BGEB	
CC1=C[C@@H]2[C@H](C(C)C)C(=O)C[C@@H](C)[C@@H]2CC1=O	13381583	CUTPLKRCZNTUMR-ZFVXVEAMSA-N	234.339	3.019	30	40	BGEB	biogenic
C/C(=N/O)c1ccc2nc(C)cc(Cl)c2c1	17020558	RZJMNLCALPUALH-NVNXTCNLSA-N	234.686	3.395	30	40	BGEB	
O/N=C1\CCCCCC[C@H]1N1CCCCCC1	19204458	PNHIJLJLDGENCN-SXWSKBOKSA-N	238.375	3.415	30	40	BGEB	
CC[C@H](CC#N)NC[C@H](C)c1ccccc1	54182830	NOGDSDCUFXZHDE-GXTWGEPZSA-N	216.328	3.072	30	40	BGEB	
COc1ccc(C#Cc2ccccc2)cc1OC	59299710	UAZLEDQXHJUKLD-UHFFFAOYSA-N	238.286	3.104	30	40	BGEB	
Cc1ccc(/N=C/c2ccccc2O)cc1O	104121177	XRCOCLSWVODXPW-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
C#Cc1cccc(OCc2cccc(F)c2)c1	199770447	LIVZMRLXELWUAI-UHFFFAOYSA-N	226.250	3.386	30	40	BGEB	
N#Cc1ccc(CNc2ccccc2)cc1	19879386	CCFYKRDGPNVIIG-UHFFFAOYSA-N	208.264	3.170	30	40	BGEB	in-vitro
Cc1nc(N/N=C/c2cccc(F)c2)sc1C	197684456	IQNQTMQCCZNGLH-VGOFMYFVSA-N	249.314	3.345	30	40	BGEB	
Cc1ncccc1OCCCC(C)(C)C#N	96501103	MBVOKDOKRJGKKL-UHFFFAOYSA-N	218.300	3.099	30	40	BGEB	
C=CCCC(=O)Nc1cc(F)ccc1C	263674085	MWCFBEJJJVCFGL-UHFFFAOYSA-N	207.248	3.039	30	40	BGEB	
Cc1nc(SCC#N)n(C2CCCC2)c1C	40463012	UWYXRDXXOBGXJY-UHFFFAOYSA-N	235.356	3.231	30	40	BGEB	
Cc1c(/N=C/C=C/c2ccccc2)cnn1C	100671388	RZKONRBUXFZTJI-UJHPFZFGSA-N	225.295	3.144	30	40	BGEB	
C[C@@H](N/C=C1/CCCCC1=O)[C@H]1C[C@H]2CC[C@H]1C2	107465177	XXNRRSHGEMMAGO-FLNROTTFSA-N	247.382	3.428	30	40	BGEB	
N#Cc1cccc(C(Cl)(Cl)Cl)c1	2386375	LYVYBPBWMKDRGV-UHFFFAOYSA-N	220.486	3.385	30	40	BGEB	
Cc1ccc(F)cc1C1(C#N)CCCC1	260480988	UAYKVYWCCVQVFS-UHFFFAOYSA-N	203.260	3.470	30	40	BGEB	
CC1(C)OB([C@]23CCC[C@H]2C3)OC1(C)C	1535405659	PVRRUYCRESEPEV-CABZTGNLSA-N	208.110	3.023	30	40	BGEB	
Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1	357343	APLNBJAGAGBBDA-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
N#CCSc1nccn1-c1cccc(Cl)c1	14281270	PTLIHWUMGLJUMR-UHFFFAOYSA-N	249.726	3.141	30	40	BGEB	
O=C(C1=C[C@@H]2CCCC[C@H]2O1)c1ccccc1	32109959	DTRVQYCLFZTCIV-QWHCGFSZSA-N	228.291	3.342	30	40	BGEB	
C[C@H](C#N)c1cccc(Br)c1	39198874	VPZDBSZYIZNISL-SSDOTTSWSA-N	210.074	3.076	30	40	BGEB	
COc1cc(CC#N)ccc1SC(F)F	60279958	PCGCPMZSLAPJSQ-UHFFFAOYSA-N	229.251	3.076	30	40	BGEB	in-vitro
Cc1cc(O)c(/N=C/c2ccccc2O)cc1C	95482080	KOWLBCTXTWOYNE-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
Clc1ncc(/C=N/Cc2ccccc2)s1	100326515	XAXWDTOTJPDNPF-NTUHNPAUSA-N	236.727	3.416	30	40	BGEB	
Clc1ccc(/N=C\c2ccccc2)cn1	104031756	BQBVJUWPHXYQIW-ZSOIEALJSA-N	216.671	3.486	30	40	BGEB	
C=CC[C@@H](OCCC)c1ccc2c(c1)OCO2	1598954	KODWZKCBQQCBCS-GFCCVEGCSA-N	234.295	3.459	30	40	BGEB	
Oc1ccccc1/C=N/Nc1cccc(Cl)c1	4921939	TVPVYSJFGPAIMP-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
Cc1ccc(/C=N/C(=O)OC(C)(C)C)cc1	39094099	YPMZMZVHKHOHPH-NTEUORMPSA-N	219.284	3.349	30	40	BGEB	
CCc1c(C#N)c(=O)oc2ccc(C(C)C)cc12	72220102	WJYHOUHADAHCQE-UHFFFAOYSA-N	241.290	3.350	30	40	BGEB	
C=CCCC[C@@H](C)Sc1nncn1C1CC1	95984529	JIRQRQBARAGHLU-SNVBAGLBSA-N	237.372	3.450	30	40	BGEB	
Cc1cc(C(=O)CC#N)cc(C)c1OC(C)C	113704453	XEBMIRXKSOHNSD-UHFFFAOYSA-N	231.295	3.187	30	40	BGEB	
Cc1c(Cl)cccc1-n1cccc1C#N	223725156	CTFDDWPUPFPVIX-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
CC1=C2[C@@H](CC[C@@H]1NC1=CC(=O)CCC1)C2(C)C	11535961	FZMXWPZYICVRGC-KGLIPLIRSA-N	245.366	3.348	30	40	BGEB	biogenic
N#CCN[C@@H](c1ccccc1)C1CCCC1	71893005	ACLYUZPKICBQAS-AWEZNQCLSA-N	214.312	3.031	30	40	BGEB	
Cc1cc(C)c(C(=O)/C=C/NC2CC2)cc1C	72434018	IBLLLWDAQKSAEY-VOTSOKGWSA-N	229.323	3.060	30	40	BGEB	
CCC(Nc1ccccc1)=C1C(=O)CCCC1=O	102608980	XZPCGDWQNYOJEL-UHFFFAOYSA-N	243.306	3.085	30	40	BGEB	
C=CCOC(=O)Oc1ccccc1Cl	1665225	DTBYBFOMGMIRRK-UHFFFAOYSA-N	212.632	3.041	30	40	BGEB	
CNc1ccc2cccc3c2c1C(=O)C=C3	3161523	CTHWWPAHMJBHGT-UHFFFAOYSA-N	209.248	3.091	30	40	BGEB	
O=C1CCCC/C1=C/Nc1ccc(Cl)cn1	4195423	SMFYRXPDOJIFSK-CLFYSBASSA-N	236.702	3.174	30	40	BGEB	
C[C@@H]1[C@@H](C=O)CC[C@@]2(C)Oc3ccccc3C[C@H]12	4854615	YKCKTEJJLHWKKJ-XKVFNRALSA-N	244.334	3.241	30	40	BGEB	
COc1c(Cl)cc(C(C)C)cc1C#N	57339527	LHTBEPPTXQADFK-UHFFFAOYSA-N	209.676	3.344	30	40	BGEB	
CC1(C)CC(=O)C2=C(C1)O[C@H]1CCCC[C@H]21	102689	JDJDXJJZYDSTLY-ONGXEEELSA-N	220.312	3.219	30	40	BGEB	
C#CCO[C@@H](C)n1cccc1-c1ccccc1	6183090	FMDFYEIELRYCHV-ZDUSSCGKSA-N	225.291	3.323	30	40	BGEB	
CCC(=O)[C@H](C#N)c1cccc(C(F)(F)F)c1	34975702	NKCVQEJUZMETHE-SNVBAGLBSA-N	241.212	3.292	30	40	BGEB	
CCc1cc(CCS)ccc1Cl	95729320	HDHXJWUGLRORDV-UHFFFAOYSA-N	200.734	3.375	30	40	BGEB	
FC#Cc1ccc(F)c(OC(F)(F)F)c1	604221684	VASHLKIHDOKDJI-UHFFFAOYSA-N	222.112	3.003	30	40	BGEB	
N#Cc1ccc2sc(-c3ccncc3)nc2c1	1083812841	FZVBZBGLUYPQOS-UHFFFAOYSA-N	237.287	3.230	30	40	BGEB	
C=C1N(c2ccccc2C)C(=O)OC1(C)C	3017781	PDXXMFLZDMLWAA-UHFFFAOYSA-N	217.268	3.244	30	40	BGEB	
CCCCCCCCc1c(C)[nH]c(C)nc1=O	8410936	CAKFMDLXFQNZIO-UHFFFAOYSA-N	236.359	3.290	30	40	BGEB	
COc1ccccc1-c1ccccc1C#N	38350910	PCUZYARVXOCSDA-UHFFFAOYSA-N	209.248	3.234	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(F)cc1C	95632334	MMHQMMCBBVFSRO-AWEZNQCLSA-N	220.287	3.037	30	40	BGEB	
C=C(C)C(=O)c1cccc(OC(F)F)c1	169180530	RHOWWIUPYCMJND-UHFFFAOYSA-N	212.195	3.047	30	40	BGEB	
N#CC(F)(F)c1ccc(F)c(Cl)c1	258997401	MDXZBBTWNHJQFN-UHFFFAOYSA-N	205.566	3.094	30	40	BGEB	
CCCCC#CCCOC(=O)C#CCCCC	1694364	KXLPXAUDQJPZKD-UHFFFAOYSA-N	234.339	3.307	30	40	BGEB	
N#Cc1cccc(C(=O)C2CCCCC2)c1	2514396	ZBSJNGQDXHAFOF-UHFFFAOYSA-N	213.280	3.321	30	40	BGEB	
C#C[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	2530883	VMTQDLURMUVDFL-GSVOUGTGSA-N	244.056	3.088	30	40	BGEB	
Cc1ccc(-c2nnc(S[C@@H](C)C#N)o2)cc1	5210531	BWEDCEKEFBEXMI-VIFPVBQESA-N	245.307	3.049	30	40	BGEB	
N#Cc1c(-c2ccc(F)cc2)csc1N	6221921	LBDBBGMNVRDQID-UHFFFAOYSA-N	218.256	3.008	30	40	BGEB	
C=CCc1ccccc1OCC[C@H]1CCCCN1	20221508	NZQHTWIFFHONCL-OAHLLOKOSA-N	245.366	3.326	30	40	BGEB	
C#Cc1cccc(NC(=O)c2cc(C)oc2C)c1	41636870	GBRVQZKVGQCWSU-UHFFFAOYSA-N	239.274	3.130	30	40	BGEB	
CN/C(=N\c1ccc(Cl)cc1)c1cccnc1	50399903	IXZSDHIWDBOYOX-UHFFFAOYSA-N	245.713	3.033	30	40	BGEB	
O=C[C@H]1C[C@@H]1c1c(Cl)cccc1Cl	96530088	NTZBVZGDXHSROZ-RQJHMYQMSA-N	215.079	3.296	30	40	BGEB	
C#CC[N+](C)(C)CCCCCCCCC	1809789	AQRXEBHCTMZRIO-UHFFFAOYSA-N	210.385	3.447	30	40	BGEB	
N#CCCCC(=O)c1ccc(Cl)cc1	2392922	XQANGCIZDMRHOK-UHFFFAOYSA-N	207.660	3.217	30	40	BGEB	
CC(=O)/C(=C/c1ccccc1)C(=O)CC(C)C	4705825	ATFMUXNHOMLTMA-UVTDQMKNSA-N	230.307	3.274	30	40	BGEB	
N#Cc1ccc(Oc2ccccc2Cl)nc1	19802886	JGLNRGPUPACJTK-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
CC(C)CC(CC(C)C)=NC(C)(C)CO	31688737	NRBVWEFOOQALHT-UHFFFAOYSA-N	213.365	3.291	30	40	BGEB	
C[C@@H]1CC(C#N)C[C@@H](C)N1Cc1ccccc1	72206943	KDBBNWHFYASTRV-CHWSQXEVSA-N	228.339	3.199	30	40	BGEB	
N#CCCCCCC(=O)c1ccccc1F	2392797	VGZHCVWYPAKBFS-UHFFFAOYSA-N	219.259	3.482	30	40	BGEB	
COc1ccc(/C=N/c2ccccc2N)cc1	16215985	NXENGMCTTCEJFG-MHWRWJLKSA-N	226.279	3.028	30	40	BGEB	
COc1cccc(/N=C/c2ccc(O)cc2)c1	18122160	KGGMWVBGURKNQZ-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
O=C1CCCC/C1=C/Nc1ccc2[nH]ncc2c1	18210437	GYQWLMSCHTUZHD-NTMALXAHSA-N	241.294	3.002	30	40	BGEB	
CC(C)(C#N)c1ccc(NC(=O)C2CCC2)cc1	29150552	YSXCJIYINICTSK-UHFFFAOYSA-N	242.322	3.226	30	40	BGEB	
CO[C@H](C#N)c1ccc(Cl)cc1Cl	85091083	ACFRVNZCWLOTAW-SECBINFHSA-N	216.067	3.204	30	40	BGEB	
N#Cc1sc(-c2ccccc2)nc1Cl	383872	XDNZRQWSEUJWBA-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	biogenic
Cc1ccc(SN=C2C=CC(=O)C=C2)cc1	3098763	RXOFIKNXOJOWSK-UHFFFAOYSA-N	229.304	3.138	30	40	BGEB	
C(/C=C/c1ccccc1)=N/N=C\c1ccco1	8637357	GWHLZYGETBYPAP-OPFFGDOJSA-N	224.263	3.398	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@@H]12	15207393	PXOYOCNNSUAQNS-XECBFPEOSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
O=[N+]([O-])c1ccccc1/N=C/c1ccccc1O	17256022	CQNTZLDBXMDWHG-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
CCOc1ccc(Cl)cc1CS	57340303	SDOSIVVIOBJQIA-UHFFFAOYSA-N	202.706	3.169	30	40	BGEB	
Cc1cc(C#N)cnc1Nc1ccccc1	72222269	JQBCLVCSRDAIGI-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
CCOc1cc(Cl)cc(C#N)c1OC(C)C	225290015	QDGCJELFCWPAOE-UHFFFAOYSA-N	239.702	3.398	30	40	BGEB	
Cc1ccc(O)c2c1C(Cl)=C(Cl)C2=O	95836342	PJYDBLHGPLPWEJ-UHFFFAOYSA-N	229.062	3.043	30	40	BGEB	
C=CCn1c(C)nc(-c2cccc(Cl)c2)c1N	100761369	QGTXELCLIDQOQA-UHFFFAOYSA-N	247.729	3.280	30	40	BGEB	
CC1(C)CC(=O)C2=C(C1)O[C@@H]1CCCC[C@H]21	102687	JDJDXJJZYDSTLY-GXSJLCMTSA-N	220.312	3.219	30	40	BGEB	
COc1ccccc1NC1(C#N)CCCCC1	3171366	KQKOKVATHPMBGT-UHFFFAOYSA-N	230.311	3.334	30	40	BGEB	
CC/C=C\CCOC(=O)[C@H]1O[C@H]1c1ccccc1	4537978	HNCSJAKFOIKVEN-NMEQGOOXSA-N	246.306	3.026	30	40	BGEB	
N#CC1(c2ccccc2F)Cc2ccccc2C1	94992646	OOZAHWMGBHAAAB-UHFFFAOYSA-N	237.277	3.386	30	40	BGEB	
CCCCOc1c(C#N)cccc1OCC	225289720	XXLIGLFBMHIELZ-UHFFFAOYSA-N	219.284	3.136	30	40	BGEB	
Cc1ccc(/C=N/N2CCCCCC2)cc1	1574983	FKMBZIIHZUQRKR-NTCAYCPXSA-N	216.328	3.205	30	40	BGEB	
CCc1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1	1607756	ZMYNBWQEHAJMEZ-OCHBPSSRSA-N	245.366	3.029	30	40	BGEB	
N#CCc1ccc2c(c1)[nH]c1ccccc12	1697111	YPQDYLVBFTWIFE-UHFFFAOYSA-N	206.248	3.387	30	40	BGEB	
N#CCSc1nccn1-c1ccc(Cl)cc1	10270625	HENBQXQHRLZWNT-UHFFFAOYSA-N	249.726	3.141	30	40	BGEB	
O[C@H](CC#Cc1ccccc1)c1ccccc1	16451153	UQCBQVRZVORINC-MRXNPFEDSA-N	222.287	3.162	30	40	BGEB	
Cc1ccc(C(=O)C=C2SCCS2)cc1	68590776	UMEQHSVUQPKPQR-UHFFFAOYSA-N	236.361	3.499	30	40	BGEB	
CC1(C)CCCN(CCCCC#N)CC1	87657817	LZEDHJXUDXKPOD-UHFFFAOYSA-N	208.349	3.192	30	40	BGEB	
Fc1cc(C(F)(F)F)c(C(F)(F)F)cn1	91252220	DKOZSZIKQCYCJD-UHFFFAOYSA-N	233.086	3.258	30	40	BGEB	
C=CCCC(=O)c1ccccc1OC(F)F	168419128	HVUNAZPXMIWACX-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
CC(C)Cc1c(N)cc(C#N)n1C1CCCC1	225853085	HFVQLCJGDGOEQZ-UHFFFAOYSA-N	231.343	3.256	30	40	BGEB	
COc1ccc2cc(C(C)=NO)ccc2c1	252369928	FKUMAWUBPURONA-UHFFFAOYSA-N	215.252	3.047	30	40	BGEB	
ON=C1CC2CC(=NO)CC(C1)c1ccccc12	367077	MJTZOZUWMQPVCE-UHFFFAOYSA-N	244.294	3.102	30	40	BGEB	
O=C(C#Cc1ccccc1)C1CCCCC1	2245588	PFIKCDNZZJYSMK-UHFFFAOYSA-N	212.292	3.188	30	40	BGEB	
N#Cc1c(F)cccc1NC1CCCC1	35134938	IWJBAFGKMZGOJN-UHFFFAOYSA-N	204.248	3.052	30	40	BGEB	
C=CC(=O)c1c(Cl)cc(Cl)nc1Cl	91355917	YTPIVTNOKVPUSN-UHFFFAOYSA-N	236.485	3.411	30	40	BGEB	
C#CC[C@H](Nc1ccc(C#N)cn1)c1ccccc1	95441109	WGSQARYKDPGPNM-HNNXBMFYSA-N	247.301	3.130	30	40	BGEB	
Cc1ccc(F)cc1C#CCO[C@H]1CCCCO1	95632417	CUFAFYJYKVIDAU-HNNXBMFYSA-N	248.297	3.029	30	40	BGEB	
N#Cc1ccc(-c2cc(F)cc(F)c2)o1	218699667	MPSJZAIUGWAPBL-UHFFFAOYSA-N	205.163	3.096	30	40	BGEB	
C#CC1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2	261507143	FXFMKMMGGBYUHW-UHFFFAOYSA-N	249.354	3.047	30	40	BGEB	
O/N=C/c1ccc(-c2cccc(Cl)c2)o1	547151	YVYKALDUAIOQJX-NTUHNPAUSA-N	221.643	3.408	30	40	BGEB	
Cc1ccc(/N=C\c2ccccc2O)cc1	13406321	LXHFZWNBMULGIO-GDNBJRDFSA-N	211.264	3.451	30	40	BGEB	
C/N=C/c1ccc(OCc2ccccc2)cc1	41154461	BKZCYAYYFKKQKA-LFIBNONCSA-N	225.291	3.314	30	40	BGEB	
Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1C	408789120	JMJHEMGQRSFVMF-LICLKQGHSA-N	237.306	3.264	30	40	BGEB	
Cc1ccc(C)c(N/C=C2/CCCC2=O)c1	409173429	MZUHDMHMFZLNSN-XFXZXTDPSA-N	215.296	3.352	30	40	BGEB	
N#CC1(C(=O)Nc2cccc(Cl)c2)CCCC1	7334572	BEVBRPVVCSRCTP-UHFFFAOYSA-N	248.713	3.362	30	40	BGEB	
Cc1cc(C)c2cc(C#N)c(S)nc2c1	13483182	RIPWGURUVPZPLY-UHFFFAOYSA-N	214.293	3.012	30	40	BGEB	
N#Cc1ccc(NC(=O)C2CCCC2)cc1Cl	15540169	VRHUEWBSEBWVBL-UHFFFAOYSA-N	248.713	3.340	30	40	BGEB	
CC(C)CC(=O)Nc1ccc(C(C)(C)C#N)cc1	25438144	KNNFJLAXLRGLGS-UHFFFAOYSA-N	244.338	3.472	30	40	BGEB	
Cc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1	95096082	RYAKLRWSGVQWDX-WDEREUQCSA-N	246.228	3.014	30	40	BGEB	
Cc1c(F)ccc(CC#N)c1C(F)(F)F	98210867	XYIBMIQDDJHBIP-UHFFFAOYSA-N	217.165	3.219	30	40	BGEB	
O/N=C1/CCCCCC[C@H]1NC1CCCCC1	5374623	FDQHAQBAALSQRH-XUVDNFPMSA-N	238.375	3.462	30	40	BGEB	
CCOc1ccc2nc(Cl)c(CC#N)cc2c1	11985298	PALKZIQHKOVPIN-UHFFFAOYSA-N	246.697	3.353	30	40	BGEB	
Cc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)o1	18067204	NBOJWRVMWPCIJS-APYKZIECSA-N	220.316	3.185	30	40	BGEB	
C[C@H](C#N)Sc1ccc(Br)cc1	40033987	ODXXNAZVFLJBGK-SSDOTTSWSA-N	242.141	3.453	30	40	BGEB	
CCCC[C@H](O)C#Cc1cccc(Cl)c1	95631800	QEVUSHSBUISVQU-ZDUSSCGKSA-N	222.715	3.243	30	40	BGEB	
Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1	100147004	USLUAHPXKJTFST-WUXMJOGZSA-N	247.279	3.110	30	40	BGEB	
N#CC1(c2ccc(C(F)(F)F)cn2)CCC1	218361263	KMAPNFZPQDVEDX-UHFFFAOYSA-N	226.201	3.046	30	40	BGEB	
C=C1C[C@@H](C)O[C@@H](c2ccccc2OC(C)=O)C1	517742	RYNMOVZDIJBVBZ-IAQYHMDHSA-N	246.306	3.408	30	40	BGEB	biogenic
C=CC[C@@H](C)/C(=N/[N+](C)(C)C)c1ccccc1	6491629	WEVQZRDKXQSQOL-JFVSRZABSA-N	231.363	3.309	30	40	BGEB	
O=C1/C(=C/c2ccc(O)cc2)Oc2ccccc21	12341651	BAYNHPXTNUSVIZ-ZROIWOOFSA-N	238.242	3.008	30	40	BGEB	biogenic
Cc1ccc(C)c2nc(S)c(C#N)cc12	13483180	NJRDGDNPMIKZFX-UHFFFAOYSA-N	214.293	3.012	30	40	BGEB	
C#Cc1cc(F)c(Br)cc1Cl	169795586	SIOULUNETAMGHC-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
CC1=CC(C)(C)N(C)c2ccc(C#N)cc21	223791259	BAPRHGAYWGKSJT-UHFFFAOYSA-N	212.296	3.190	30	40	BGEB	
CC(=O)/C=C\c1c(C)n(C)c2ccccc12	12410411	ZMBXDKHEFVSQBO-HJWRWDBZSA-N	213.280	3.089	30	40	BGEB	
CC[C@H](C)CNc1ccc(CC#N)cc1	37071216	XGIUKWFFMJPUAL-NSHDSACASA-N	202.301	3.211	30	40	BGEB	
C=CCCC(=O)c1ccc(C(=O)OCC)cc1	90470723	RWEVAPSWONOXON-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
N/N=C/c1c2ccccc2cc2ccccc12	1593349	CBQXWVMPUOEUKY-LICLKQGHSA-N	220.275	3.286	30	40	BGEB	
c1ccc(C2CCCC2)c(OC[C@H]2CO2)c1	6095270	NGWPLKBZYFYPHG-GFCCVEGCSA-N	218.296	3.122	30	40	BGEB	in-vitro
Cc1cccc(/C=N\Nc2ccccc2)c1	31672041	GNETXSZEAPXRHD-PTNGSMBKSA-N	210.280	3.441	30	40	BGEB	
Fc1ccc(/C=N\Nc2cccc(F)c2)cc1	33360926	FFYGGBORBACOGQ-SXGWCWSVSA-N	232.233	3.411	30	40	BGEB	
C[C@@H](S)c1ccccc1Br	34957582	NYXXUCFWWDLZCK-ZCFIWIBFSA-N	217.131	3.440	30	40	BGEB	
Cc1ccccc1-n1ccnc1S[C@H](C)C#N	40024316	LVNPBYUGAJBKEW-LLVKDONJSA-N	243.335	3.185	30	40	BGEB	
CC(=O)/C=C(/C)Nc1ccc(Cl)cc1	96169037	SXTAJDWMNCVVPD-FPLPWBNLSA-N	209.676	3.245	30	40	BGEB	
N#C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1	252427064	UQTXKRNSFAKAPN-IGQOVBAYSA-N	225.291	3.055	30	40	BGEB	
C=CCCC(=O)Nc1ccc(Cl)cc1F	338627558	UBAJNDQUJPZARU-UHFFFAOYSA-N	227.666	3.384	30	40	BGEB	
N#Cc1cccc(CSc2ccccn2)c1	95695	PDIMGRBOQPDCLW-UHFFFAOYSA-N	226.304	3.246	30	40	BGEB	
Cc1ccc(C)c(Cn2cccc2C#N)c1	259681	LEHHYHMCTOBOSQ-UHFFFAOYSA-N	210.280	3.025	30	40	BGEB	
COc1ccc([C@@H](C#N)Nc2ccccc2)cc1	477902	DQDYMQCJISFSMB-OAHLLOKOSA-N	238.290	3.372	30	40	BGEB	
CCCCCCCCCOC(=O)CC(C)=O	2518758	OXMOJULFKLVWDY-UHFFFAOYSA-N	228.332	3.259	30	40	BGEB	
Cc1cc(C)nc(NN=C2CCCCCC2)n1	5157959	SFUPCLSZVLLBFX-UHFFFAOYSA-N	232.331	3.216	30	40	BGEB	
CCC/C(=N\O)c1cccc(Cl)c1O	5417186	KTBMIIAYAPSFKW-FMIVXFBMSA-N	213.664	3.024	30	40	BGEB	
C[C@H]1CCCN(/C(S)=N\Cc2ccccc2)C1	8691196	UQQOJWPQFWPPJL-LBPRGKRZSA-N	248.395	3.204	30	40	BGEB	
CCCc1c(C#N)cc(C(C)=O)n1C(C)C	78404499	IJBWJGQTMANYOJ-UHFFFAOYSA-N	218.300	3.096	30	40	BGEB	
Cc1ccc(C#Cc2ccc(N(C)C)cc2)cc1	95633012	JBNZPOPJRUUHSA-UHFFFAOYSA-N	235.330	3.461	30	40	BGEB	
COc1ccc(/N=C/c2ccccc2O)cc1F	100037324	QVZKLZYRIFUXDJ-CXUHLZMHSA-N	245.253	3.291	30	40	BGEB	
Cc1csc2c(C#N)cnc(Cl)c12	238554076	SVVXFBFISRQBRK-UHFFFAOYSA-N	208.673	3.130	30	40	BGEB	
C=CC[N@+]1(C)SC(=S)C2=C1CCCC2	254440294	MVZUVNYSMZXNLV-LBPRGKRZSA-N	226.390	3.436	30	40	BGEB	
CC1(C)OB([C@]23CCC[C@@H]2C3)OC1(C)C	1535405661	PVRRUYCRESEPEV-SKDRFNHKSA-N	208.110	3.023	30	40	BGEB	
FC1=C(F)C2(F)C(F)=C(F)C1(F)C2(F)F	2534425	IKCXNQYGMQSOBI-UHFFFAOYSA-N	236.061	3.367	30	40	BGEB	
N#CCCOc1ccc(Cl)c(Cl)c1	37975803	GHHWFZKXGGDHJI-UHFFFAOYSA-N	216.067	3.286	30	40	BGEB	
C#Cc1ccc(Cl)c(C(F)(F)F)c1	62605374	PJAATSLCOLDVOL-UHFFFAOYSA-N	204.578	3.340	30	40	BGEB	
C[C@@H](N(C)c1ncc(C#N)cc1Cl)C1(C)CC1	75108476	NGGAUIZELNKVHL-SECBINFHSA-N	249.745	3.231	30	40	BGEB	
C[C@H]1CCCCN1C1(C#N)CCCCC1	219772076	NTOYCUOXTKVRLN-LBPRGKRZSA-N	206.333	3.087	30	40	BGEB	
COc1ccccc1N/C=C/C(=O)C(C)(C)C	409095095	BJYQHJGUGAGVKI-MDZDMXLPSA-N	233.311	3.236	30	40	BGEB	
COc1cc(/C=N/c2ccc(C)cc2)ccc1O	498513	WOHNYSCHFCWUAS-MHWRWJLKSA-N	241.290	3.460	30	40	BGEB	
C=CC[C@@H]1N[C@H]2C[C@H](C)[C@@H]1c1ccccc12	4141396	WVEZEGUHXBTLMA-FBUXBERBSA-N	213.324	3.399	30	40	BGEB	
Nc1ccc(/C=C/C(=N/O)c2ccccc2)cc1	5338279	YEWFNOQWQBJAKY-YWUIXMTJSA-N	238.290	3.161	30	40	BGEB	
C=CC[C@H](OCCC)c1ccc2c(c1)OCO2	5785243	KODWZKCBQQCBCS-LBPRGKRZSA-N	234.295	3.459	30	40	BGEB	
C#Cc1cccc(NC(=O)c2cccc(C)c2)c1	15584554	AGDCGNUUNHQDOD-UHFFFAOYSA-N	235.286	3.229	30	40	BGEB	
N#Cc1cnc2c(F)c(F)c(F)cc2c1Cl	19511361	SRZLLBCSDUNHPX-UHFFFAOYSA-N	242.587	3.177	30	40	BGEB	
N#Cc1cnn(-c2ccccc2Cl)c1Cl	34085278	WIAJCPADUPGRNC-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
N#Cc1c(F)cccc1C(=O)C1CCCCC1	575362073	ZGMFSMXNFMAXAY-UHFFFAOYSA-N	231.270	3.460	30	40	BGEB	
N#C[C@@H](/C=C/c1ccccc1)Nc1ccccc1N	1570096	VGMUDHZXGKWMGP-PLSXKVAHSA-N	249.317	3.286	30	40	BGEB	
CCOc1ccc(NC2=CC(=O)C[C@@H](C)C2)cc1	5197001	QDJHGRRRIABEAS-NSHDSACASA-N	245.322	3.380	30	40	BGEB	
N#Cc1ccccc1Oc1ccc(N)cc1F	20474919	LWCBMXFEHUHNTC-UHFFFAOYSA-N	228.226	3.072	30	40	BGEB	in-vitro
O=[N+]([O-])c1ccc(O)c(/N=C\c2ccccc2)c1	90719160	NNTURZUKNVOWBH-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
Cc1cccc([C@H](OC[C@H]2CO2)C(F)(F)F)c1	95096079	WDODZKVZDBCOSZ-MNOVXSKESA-N	246.228	3.014	30	40	BGEB	
O/N=C1\CCCC\C1=C/c1ccccc1	101471524	RWOLAHHEUZXIJZ-HBKPYOMSSA-N	201.269	3.474	30	40	BGEB	
C[C@H]1CCC[C@H](NCCCSCC#N)[C@@H]1C	162959248	SKYVDQHQRYXQAM-XQQFMLRXSA-N	240.416	3.048	30	40	BGEB	
N#C[C@@H](c1ccccc1)c1cccc(C(=O)O)c1	1704345	XLWVORUWUYSALI-AWEZNQCLSA-N	237.258	3.040	30	40	BGEB	
O=C1C=C2CC[C@@H]([C@H]3CCCC3=O)C[C@H]2CC1	4887100	FEAAVYYTBKIDNS-MPKXVKKWSA-N	232.323	3.061	30	40	BGEB	
C[C@@H](Nc1ccc(N)cc1C#N)c1ccccc1	41020304	LCEVCKJQJLDIFL-LLVKDONJSA-N	237.306	3.314	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(Cl)cc1C	95633411	JJUIXNKNBXPCSM-ZDUSSCGKSA-N	222.715	3.161	30	40	BGEB	
CC[C@H](NCCCC#N)c1cc(F)ccc1F	95985328	WOJGNNGLDGXZBU-ZDUSSCGKSA-N	238.281	3.309	30	40	BGEB	
O=CCC/C=C1\C[C@H]2C[C@@H]1[C]1CCC[C@@H]12	1560405205	NBFWMGNRFVMCMA-QQHQDHSXSA-N	203.305	3.306	30	40	BGEB	
O=C(/C=C/c1ccccc1F)c1ccccc1O	4888354	CTLIGLJKORYDHV-MDZDMXLPSA-N	242.249	3.427	30	40	BGEB	
C=CCN(CC=C)Cc1ccc(C)cc1	6204435	SOYXLOIULNFPGQ-UHFFFAOYSA-N	201.313	3.169	30	40	BGEB	
O=C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl	75422326	NDYSQFIMGLJBBL-POYBYMJQSA-N	215.079	3.296	30	40	BGEB	
O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccco1	79111077	CUVPQIDLRWCADP-ONEGZZNKSA-N	249.247	3.145	30	40	BGEB	
CC(=O)/C=C/C=C1\N(C)c2ccccc2C1(C)C	86860115	HBKYTZJPJFSCEF-URQCCFOISA-N	241.334	3.443	30	40	BGEB	
CC(C)(C)n1ccnc1SCCCCC#N	95417532	XIICGDNFXVCUCD-UHFFFAOYSA-N	237.372	3.424	30	40	BGEB	
CSC1=N/C(=C\c2cccs2)C(=O)S1	4755285	PWBDWFXSCBZJPH-ALCCZGGFSA-N	241.362	3.081	30	40	BGEB	
N#Cc1cnn(-c2cccc(Cl)c2)c1Cl	34085276	BEGYGQBZNZLVJZ-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
COc1ccc(C(=O)CCC#N)c2ccccc12	94692848	QBAROKBDMQFSFB-UHFFFAOYSA-N	239.274	3.335	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(Cl)cc1C	95633412	JJUIXNKNBXPCSM-CYBMUJFWSA-N	222.715	3.161	30	40	BGEB	
Nc1cc2c(cc1Cl)-c1ccccc1/C2=N\O	102812590	UTXFRNHNEFAKFV-DTQAZKPQSA-N	244.681	3.129	30	40	BGEB	
C=CCC[C@H](CC)N[C@H]1CSC1(C)C	308727889	HOHQVFBJKADSGH-QWRGUYRKSA-N	213.390	3.215	30	40	BGEB	
N#C[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1	5729040	CRYXCUBJICPFNE-ZDUSSCGKSA-N	247.301	3.413	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N/Nc1ccccc1	16488166	VRMVJUHHBGGORX-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
O/N=C(/c1ccncc1)c1cccc2ccccc12	16952958	RYVUEOWXIAQODT-VLGSPTGOSA-N	248.285	3.461	30	40	BGEB	
CC(C)(C)c1ccc(-c2noc(N)c2C#N)cc1	19948337	FWMZZSJIPJRTNC-UHFFFAOYSA-N	241.294	3.093	30	40	BGEB	
Nc1cc2c(cc1Cl)-c1ccccc1/C2=N/O	22241175	UTXFRNHNEFAKFV-SSZFMOIBSA-N	244.681	3.129	30	40	BGEB	
Clc1ccccc1/C=N\Nc1ccccn1	31667565	MTSLOVHWFGDYMT-DHDCSXOGSA-N	231.686	3.181	30	40	BGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cccc(F)c1	95632431	QXKBNWDOKRHHDS-DOMZBBRYSA-N	234.314	3.364	30	40	BGEB	
CC[C@H]1CCC/C1=N\Nc1ccc(C(=O)O)cc1	95965269	BJEAWWBIKGTHTD-CDSOTZFASA-N	246.310	3.363	30	40	BGEB	
O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(F)cc1	4671877	JSNXRAUQMWIZHM-HUUCEWRRSA-N	242.249	3.149	30	40	BGEB	
Cc1ccc(/C=N/Nc2ccccc2)o1	4949561	YJUKYXQAJZPXOO-UKTHLTGXSA-N	200.241	3.034	30	40	BGEB	
CN(C)[C@@H](C#N)c1cccc(Cl)c1Cl	19935059	SKXRGXRLWIEZOQ-VIFPVBQESA-N	229.110	3.120	30	40	BGEB	
Nc1ccc(Cl)cc1N/N=C\c1ccccc1	35193887	LGSSXWZWMXCLDJ-SXGWCWSVSA-N	245.713	3.368	30	40	BGEB	
C/C(=N\N=C(/C)c1ccco1)c1ccco1	38822983	UVHCOVHHXPIWFF-UTLPMFLDSA-N	216.240	3.106	30	40	BGEB	
CC(C)(NCC#N)c1c(Cl)cccc1Cl	69589610	CQNLQJMWKNTPHI-UHFFFAOYSA-N	243.137	3.342	30	40	BGEB	
O=C[C@H]1C[C@H]1c1ccc(Cl)cc1Cl	75422281	LARZEDJWFYFNHQ-HZGVNTEJSA-N	215.079	3.296	30	40	BGEB	
C[C@H](O)CC#Cc1ccc(C(C)(C)C)cc1	95631505	GNWIXVDDHKQVBK-LBPRGKRZSA-N	216.324	3.107	30	40	BGEB	
C[C@H]1CCCC[C@H]1CN1CCC(C#N)CC1	97373002	SWXGZMBLXJERNR-JSGCOSHPSA-N	220.360	3.048	30	40	BGEB	
Cc1ccc(-n2c(C)cc(/C=N/O)c2C)cc1	176954	HXRVGYYXEKEGCH-OQLLNIDSSA-N	228.295	3.211	30	40	BGEB	
O=C1/C(=C/c2ccccc2)Sc2cc[nH]c21	1601583	KQCXLNZGVDLLSJ-FLIBITNWSA-N	227.288	3.344	30	40	BGEB	
N#CCC(=O)c1c(F)ccc(Cl)c1Cl	16159888	YHSIIFAXBVGGTG-UHFFFAOYSA-N	232.041	3.229	30	40	BGEB	
C=C(C)Cc1c(C)cc(OC)cc1OC	43502419	KKKBGGBTHKVBGK-UHFFFAOYSA-N	206.285	3.131	30	40	BGEB	
CCCCCCCCCCCCNN	59631801	OKMQERWDFNIGLL-UHFFFAOYSA-N	200.370	3.371	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631475	OQFGAJGJGZEXOG-MRXNPFEDSA-N	230.351	3.497	30	40	BGEB	
N#CC1(Cc2cc(Cl)ccc2F)CC1	259342612	ZFKJYGMPWPXQDH-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
CCNc1ccc(C(F)(F)F)cc1C#N	36926884	DBNLDMFHCISFSV-UHFFFAOYSA-N	214.190	3.009	30	40	BGEB	
O=C1CCCCCCCC/C(=N\O)CCCO1	72334032	LIYARNGEJVBOBI-WYMLVPIESA-N	241.331	3.274	30	40	BGEB	
CCCC1(CCC)O[C@@]1(CC)C(=O)OCC	86166138	SALRVVOWVLJQLT-ZDUSSCGKSA-N	228.332	3.068	30	40	BGEB	
CCCCCCCCN1C=CN(C)[C@@H]1C	100097422	UTIVYPYHYFXWEK-ZDUSSCGKSA-N	210.365	3.412	30	40	BGEB	
CCCCCCCOc1ccc(C(=O)NC)cc1	100968594	AJQDPVXTIQDCKA-UHFFFAOYSA-N	249.354	3.395	30	40	BGEB	
CO[C@H](CC=O)C[C@@H](C)CC(C)(C)C	1693469	BRXQMVFROPUYQR-GHMZBOCLSA-N	200.322	3.053	30	40	BGEB	
FC(F)(F)c1ccccc1/N=C1\CCCN1	2638114	OTEBHYPFOPLAGF-UHFFFAOYSA-N	228.217	3.119	30	40	BGEB	
Cc1ccc(C(=O)/C=C/N2CCCCC2)cc1	9208668	QIYQHCXXZJDPGU-FMIVXFBMSA-N	229.323	3.177	30	40	BGEB	
N#Cc1sc2c(N)cccc2c1Cl	20160101	BJNPFLREHQVMAF-UHFFFAOYSA-N	208.673	3.009	30	40	BGEB	
C[C@H](N(C)c1ncc(C#N)cc1Cl)C1(C)CC1	75108474	NGGAUIZELNKVHL-VIFPVBQESA-N	249.745	3.231	30	40	BGEB	
C=C(Cl)CN(CC)CCC(F)(F)F	95350468	UUWMJTSVYFBODA-UHFFFAOYSA-N	215.646	3.013	30	40	BGEB	
CCN(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)CC	100362963	IUPFRAHKPNPJPI-KOIVLQPBSA-N	235.371	3.237	30	40	BGEB	
C[C@@H](C#C[Si](C)(C)C)Nc1ccccc1	195807695	DFDKAPSOOLPIJK-LBPRGKRZSA-N	217.388	3.368	30	40	BGEB	
COc1ccc(F)cc1C#C[Si](C)(C)C	238351180	SMYKLLWLZRQNLF-UHFFFAOYSA-N	222.335	3.063	30	40	BGEB	
CSc1nccc(-c2ccc(F)cc2)c1C#N	1403517	MPYRWXUIVIJEKT-UHFFFAOYSA-N	244.294	3.481	30	40	BGEB	
Cc1ccccc1-n1c(N)c(C#N)sc1=S	6659841	VMKMCWPTMKZBNJ-UHFFFAOYSA-N	247.348	3.031	30	40	BGEB	
CCc1c(C#N)c(Cl)nc2c1CCCC2	96511091	ZEOFUVGAUBJQJV-UHFFFAOYSA-N	220.703	3.048	30	40	BGEB	
CCCCCCCCCOC[C@H]1CO1	2569695	KEKXMAURKVLACV-LBPRGKRZSA-N	200.322	3.152	30	40	BGEB	
CN1CCCCC/C1=N/c1ccc([N+](=O)[O-])cc1	12725853	ZLDXEZPDAVABEJ-YPKPFQOOSA-N	247.298	3.131	30	40	BGEB	
Cc1ccc(-c2nc3ccccn3c2CC#N)cc1	31921640	KFXYMUPAEISGJX-UHFFFAOYSA-N	247.301	3.376	30	40	BGEB	
C=CCC[C@@H](N[C@@H]1CCOC1)c1ccccc1	95983725	SXBCJLVCFWFEHH-HUUCEWRRSA-N	231.339	3.072	30	40	BGEB	
C=C(Cl)COc1cc(C)cc(C)c1C#N	96526176	VTKXMDDFWGRMJT-UHFFFAOYSA-N	221.687	3.306	30	40	BGEB	
C/C=C/C(=O)c1ccc(Br)c(F)c1	306489013	LMEHSYLMVBLXDN-NSCUHMNNSA-N	243.075	3.347	30	40	BGEB	
Cc1ccc(/C=N/c2ccc(O)cc2)o1	295227	SAJWDDGRRUKYAR-MDWZMJQESA-N	201.225	3.044	30	40	BGEB	
N#Cc1ccc(C[C@H](C#N)c2ccccc2)cc1	2617490	ZINQIVPEOJWIAH-MRXNPFEDSA-N	232.286	3.408	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@@H]12	4832996	PXOYOCNNSUAQNS-DLXBUUHESA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
COc1cccc(CNc2cccc(C#N)c2)c1	19921917	AZVAQOIFKWECNS-UHFFFAOYSA-N	238.290	3.179	30	40	BGEB	
CC(C)c1c(Cl)cnc(Cl)c1C#N	256055001	YSKVGULHRQULMH-UHFFFAOYSA-N	215.083	3.383	30	40	BGEB	
CCCCCCCSc1nc(C)cc(=O)[nH]1	1770554	UAHWAAPDKMGTGX-UHFFFAOYSA-N	240.372	3.141	30	40	BGEB	
C=C(Br)Cc1cc(F)ccc1OC	43209513	AWGYOAUIKXDBHP-UHFFFAOYSA-N	245.091	3.285	30	40	BGEB	
c1ccc2c(c1)-c1ccccc1C2OC[C@@H]1CO1	205052205	AOTVTBSMFYODFB-NSHDSACASA-N	238.286	3.172	30	40	BGEB	
O=C1CCCCC1=NNc1ccc(Cl)cc1	256080728	HQTYVILHKAIYRW-UHFFFAOYSA-N	236.702	3.251	30	40	BGEB	
C=C(C)[C@H]1CCc2c(C)cc(O)c(C(=O)O)c2C1	5641090	GOBPGMOBZHNSGZ-JTQLQIEISA-N	246.306	3.080	30	40	BGEB	
O=C(C#Cc1ccccc1)/C=C\c1ccccc1	17023722	MDUZBUIGEQDGQH-QBFSEMIESA-N	232.282	3.321	30	40	BGEB	
O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2)c1	17427570	YGHDLAGZWXIPNK-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
C[C@H](S)c1ccccc1Br	34957581	NYXXUCFWWDLZCK-LURJTMIESA-N	217.131	3.440	30	40	BGEB	
CCCCCCCCC[C@@H](O)CC(=O)OC	85845718	OZXCINYANGIBDB-GFCCVEGCSA-N	230.348	3.051	30	40	BGEB	in-vitro
CCCn1c(C#N)ccc1CCC(C)C	226024658	KCDFTKRJCOKGKT-UHFFFAOYSA-N	204.317	3.358	30	40	BGEB	
CC(C)(C)C(=O)/C=C/NCc1ccc(F)cc1	409107142	QIWZIUBQQCJCLX-CMDGGOBGSA-N	235.302	3.044	30	40	BGEB	
COc1ccc(OCC#Cc2ccccc2)cc1	1556262	LVNXRICWWXAFSE-UHFFFAOYSA-N	238.286	3.126	30	40	BGEB	
N#Cc1ccc(Nc2ccc(C#N)cc2)cc1	5011203	LTCYVXGIJJJJND-UHFFFAOYSA-N	219.247	3.174	30	40	BGEB	
CC[C@](C#N)(c1ccccc1)c1ccccn1	22015374	CFCRCFFHVKYXFN-HNNXBMFYSA-N	222.291	3.301	30	40	BGEB	
C=CCOCc1cccc(Br)c1	49600788	CSXUTCUADFIMQQ-UHFFFAOYSA-N	227.101	3.152	30	40	BGEB	in-vitro
N#CC1(c2c(F)cccc2F)CCCC1	75933841	YFUNIFLOZWEGMU-UHFFFAOYSA-N	207.223	3.300	30	40	BGEB	in-vitro
C#Cc1ccc(Br)c(Cl)c1	78160832	MZIUQDPOZXACHL-UHFFFAOYSA-N	215.477	3.084	30	40	BGEB	
Cc1cccc(C#CCO[C@H]2CCCCO2)c1C	95632046	NCCWXIYPKBLVSZ-INIZCTEOSA-N	244.334	3.198	30	40	BGEB	
C=C[C@H](C)c1cccc(Br)c1O	1776011139	UWIWRLHCJVFTCL-ZETCQYMHSA-N	227.101	3.444	30	40	BGEB	
CCOc1c(Cl)cc(C#N)cc1Cl	83159199	POYWIFKJSJRCFJ-UHFFFAOYSA-N	216.067	3.264	30	40	BGEB	
Cc1ccc(N/C=C2/CCC[C@@H](C)C2=O)c(O)c1	101528674	ORUYRIQCPLKMBL-ZGSOTFDTSA-N	245.322	3.386	30	40	BGEB	
CC1=CCC[C@@H](C)[C@@H]1CN1CCC(C#N)CC1	191059993	WRISOWJHYYHOCU-UKRRQHHQSA-N	232.371	3.214	30	40	BGEB	
CC[C@H](C#N)Sc1ccc(OC)c(OC)c1	195571507	WGCYMSIQFBSIOY-SECBINFHSA-N	237.324	3.098	30	40	BGEB	
Cc1sc(NC(=O)C(C)(C)C)c(C#N)c1C	4436524	GHELYCSATGXXTQ-UHFFFAOYSA-N	236.340	3.221	30	40	BGEB	
Cc1ccc(/C=N/NCc2ccc(Cl)cc2)o1	10118780	USMWYKQOMNOJQA-CXUHLZMHSA-N	248.713	3.365	30	40	BGEB	
O=C(/C=C/c1ccco1)c1cc(F)ccc1O	16159387	MHKPYZMVWULMGR-GQCTYLIASA-N	232.210	3.020	30	40	BGEB	
CCCN(CCC#N)[C@H]1CCc2ccccc2C1	60039893	SGGAVWNKJHJPHE-INIZCTEOSA-N	242.366	3.170	30	40	BGEB	
N#Cc1cccc(SCCCCCCO)c1	89780779	WOZPGTBCVZDQNN-UHFFFAOYSA-N	235.352	3.203	30	40	BGEB	
Cc1cc(OCCC#N)ccc1Br	95734260	SHLNRJNQNHWXLU-UHFFFAOYSA-N	240.100	3.050	30	40	BGEB	
N#C[C@H]1CC(c2cccc(Cl)c2Cl)=NO1	217837594	GREVGMGYXWWUTE-ZCFIWIBFSA-N	241.077	3.010	30	40	BGEB	
C=CCCC(=O)c1cc(C)c(OC)c(C)c1	382706687	UERYMHHIJTVPEA-UHFFFAOYSA-N	218.296	3.461	30	40	BGEB	
CCc1c(C)nc(N)c(C#N)c1-c1ccccc1	19521534	UGQOIACTGXEIRT-UHFFFAOYSA-N	237.306	3.073	30	40	BGEB	
Cc1ccc(NCc2ccc(C#N)cc2)cc1	19964458	CKHBBPJQECESGR-UHFFFAOYSA-N	222.291	3.479	30	40	BGEB	
Cc1nc(-c2cc(C#N)cs2)cs1	84846950	GUGQVFVXDSCPCL-UHFFFAOYSA-N	206.295	3.052	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(C)c(C)c1	95633634	ZQLSNQBCQVLOQM-OAHLLOKOSA-N	216.324	3.206	30	40	BGEB	
CCSC1=C(C)C(=O)c2ccccc2C1=O	393700	AAPLOQZFUUYECE-UHFFFAOYSA-N	232.304	3.093	30	40	BGEB	
C=C(C)Cn1c([C@@H](O)CC)nc2ccccc21	14094752	NBCAXIFKBZXCMJ-ZDUSSCGKSA-N	230.311	3.056	30	40	BGEB	
CCSc1ccc(/C(O)=C/C(C)=O)cc1	101002670	BPSODZVUXSUFEH-WQLSENKSSA-N	222.309	3.287	30	40	BGEB	
O=C(O)c1ccc(/C=N/c2ccccc2)cc1	102578268	PTSBUCSBCBAJDI-XNTDXEJSSA-N	225.247	3.135	30	40	BGEB	
CO/N=C/c1ccc(Oc2ccc(C)cc2)nc1	5415562	LFHJLRQQGPOEDH-MHWRWJLKSA-N	242.278	3.163	30	40	BGEB	
N#CCCSc1nccc2ccccc12	6757531	VHONMZSMXVTPCA-UHFFFAOYSA-N	214.293	3.241	30	40	BGEB	
C[C@@H]1CCC/C(=C/Nc2ccccc2O)C1=O	12341725	KQPDEHUVZXRGMD-QLWWJYNRSA-N	231.295	3.077	30	40	BGEB	
C=CCn1c([C@H](O)CCC)nc2ccccc21	20897531	GTIZTBPQIBJWQV-CYBMUJFWSA-N	230.311	3.056	30	40	BGEB	
C[C@@H](O)CC#Cc1ccc(Cl)c(Cl)c1	95633491	NQZLYFQRMJBUOO-MRVPVSSYSA-N	229.106	3.116	30	40	BGEB	
C=C(C)CN[C@@H](C[C@@H]1CCOC1)c1ccccc1	96492220	IDGQVLZDIUNRCE-HOCLYGCPSA-N	245.366	3.320	30	40	BGEB	
C=CC[C@H](CCC)NC(=O)OC(C)(C)C	36467366	IVUJCEAEFHYMLP-SNVBAGLBSA-N	213.321	3.256	30	40	BGEB	
O=C1C=C(Nc2cccc(C(F)(F)F)c2)CC1	224582444	DRZMUXUFFUWBEO-UHFFFAOYSA-N	241.212	3.364	30	40	BGEB	
CC(=O)CCCSc1cccc(F)c1C#N	521394552	XBBYJGHDOQMHSC-UHFFFAOYSA-N	237.299	3.159	30	40	BGEB	
CC[C@@H](CC#N)NC[C@H](C)c1ccccc1	54182829	NOGDSDCUFXZHDE-JSGCOSHPSA-N	216.328	3.072	30	40	BGEB	
CC(C)(C)CC(=O)C#Cc1ccccc1	307409168	NBUZZFDQODYVPB-UHFFFAOYSA-N	200.281	3.043	30	40	BGEB	
C=C(C)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575242977	PNESHVKQYPPALA-UHFFFAOYSA-N	248.175	3.483	30	40	BGEB	
CCN/C(S)=N\N=C\c1ccc(C(C)C)cc1	5548581	RRYZUIQNAVAWFB-OQLLNIDSSA-N	249.383	3.039	30	40	BGEB	
CCC/N=C(/S)Nc1ccc(F)cc1F	5781475	MPZDHMMHDABGNM-UHFFFAOYSA-N	230.283	3.073	30	40	BGEB	
Cc1cc(O)ccc1/N=C/c1ccccc1O	16951229	QOXHFIKFWBOZLP-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
CCNc1sc2c(c1C#N)CC[C@@H](C)C2	62796999	XIOJDAZIUXTSFH-MRVPVSSYSA-N	220.341	3.176	30	40	BGEB	
CO[C@@H]1CC[C@]2(C)[C@H](C)[C@H](C)C[C@H]3O[C@@]32C1	104081627	RDEKXMCTWLLZAT-UQPQVDFHSA-N	224.344	3.005	30	40	BGEB	
C=C1CCC(NC(=O)/C=C/c2ccccc2)CC1	618256352	GUCLZYVWFNTAQH-FMIVXFBMSA-N	241.334	3.315	30	40	BGEB	
O=CCCc1ccc(Cl)c(Cl)c1	60710354	UBUQWRXGPBSBSK-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	in-vitro
CC(C)(C)C(=O)/C=C/Nc1cccc(F)c1	409084234	CBUNBNDQVIKAKE-BQYQJAHWSA-N	221.275	3.367	30	40	BGEB	
O=C1/C(=C\c2ccccc2)Oc2ccccc21	2786058	OMUOMODZGKSORV-GXDHUFHOSA-N	222.243	3.303	30	40	BGEB	
Cc1cc(CNc2ncccc2C#N)ccc1F	40024898	PKXKONWCTMMFRE-UHFFFAOYSA-N	241.269	3.013	30	40	BGEB	
Cc1cc(Cl)ccc1C#C[C@H](O)C(C)C	95633450	UOPSYSXHMRVYJQ-ZDUSSCGKSA-N	222.715	3.017	30	40	BGEB	
N#C[C@@]12C(=N)CC[C@H]1[C@@H]1C[C@@H]2[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]21	104150769	REXWUERBTFZHKD-IQRNTHSZSA-N	238.334	3.014	30	40	BGEB	
C=CCc1ccc(F)c(Br)c1	199561691	JVRHQGFPXOKMNN-UHFFFAOYSA-N	215.065	3.317	30	40	BGEB	
C[C@H]1CCC/C(=C/Nc2ccccc2)C1=O	225502817	NZQLWDQENFNLPU-NIANNCQZSA-N	215.296	3.372	30	40	BGEB	
C=C(Br)Cc1ccccc1C#N	2567488	KDHATUAMZYUBKZ-UHFFFAOYSA-N	222.085	3.009	30	40	BGEB	
C=CC[N+]1(C)SC(=S)C2=C1CCCC2	5535259	MVZUVNYSMZXNLV-UHFFFAOYSA-N	226.390	3.436	30	40	BGEB	
NC(/N=N/c1ccccc1)=N\Nc1ccccc1	13465729	LVRUJRXTYCIIMC-FBMGVBCBSA-N	239.282	3.112	30	40	BGEB	
CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1	16955027	SVHKFVVSPMRRIG-FMIVXFBMSA-N	221.260	3.183	30	40	BGEB	
N#C[C@H](c1ccc(Cl)cc1)N1CCCCC1	19934430	PPYDNPHTHIAPTR-CYBMUJFWSA-N	234.730	3.391	30	40	BGEB	
N#Cc1c(F)cccc1Oc1ccc(N)cc1	36306528	WVIYONKOBSTSQQ-UHFFFAOYSA-N	228.226	3.072	30	40	BGEB	in-vitro
C[C@H](NCCCC#N)c1ccccc1Cl	42224673	JXXHYHYALPGNQM-JTQLQIEISA-N	222.719	3.294	30	40	BGEB	
C=C(C)C(=O)c1ccccc1OC(C)C	232689693	GJNAMDPXHOITOF-UHFFFAOYSA-N	204.269	3.233	30	40	BGEB	
Cc1c(C#N)c(=O)oc2ccc3ccccc3c12	479993	RGRGPGCLFUBENQ-UHFFFAOYSA-N	235.242	3.126	30	40	BGEB	
O/N=C1\CCCC2=C1C[C@@H]1CCCC[C@@H]1O2	4476445	VYOLIGMUJMNWIA-WRQNOBPZSA-N	221.300	3.234	30	40	BGEB	
Cc1ccccc1/[N+]([O-])=C/c1ccc(F)cc1	5016450	UHLPYBRMTDTZEG-YBEGLDIGSA-N	229.254	3.395	30	40	BGEB	
C/C(=C/C(=O)c1sccc1Cl)N(C)C	5827759	OTCHHTIPXGJWQX-SREVYHEPSA-N	229.732	3.050	30	40	BGEB	
C/C(=N/O)c1ccc2c3c([nH]c2c1)CCCC3	100530109	CDSRKPKYKHCXSQ-SXGWCWSVSA-N	228.295	3.245	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1	40114052	TYHADSFTWPCPMU-CMDGGOBGSA-N	240.306	3.231	30	40	BGEB	
C=C(C)[C@H]1CCCCN1C(=O)OC(C)(C)C	72208004	VWYJWFHIYGFGRS-LLVKDONJSA-N	225.332	3.352	30	40	BGEB	
C#CCCCOc1cc(C)ccc1Cl	75421189	XCKAPIZLCDWWGE-UHFFFAOYSA-N	208.688	3.441	30	40	BGEB	
C=CCNCc1cccc(C)c1OCCC	95094867	REJSJOFTLOITDB-UHFFFAOYSA-N	219.328	3.059	30	40	BGEB	
N#Cc1cc(F)c(Cl)c(Br)c1	95830513	ZTHRAKNXQNIZLZ-UHFFFAOYSA-N	234.455	3.113	30	40	BGEB	
Cc1cccc(-n2c(C)cc(/C=N/O)c2C)c1	96900794	YBPSQTGOFKLHOX-OQLLNIDSSA-N	228.295	3.211	30	40	BGEB	
CCCCCCCCNCc1cccn1C	105342734	ZBYPVMLUAWWYMH-UHFFFAOYSA-N	222.376	3.475	30	40	BGEB	
C=CC1OCC2(CO1)[C@@H](C)C=C(C)C[C@H]2C	238611	ZVPWCBCLANWHRI-MRFVTOPCSA-N	222.328	3.154	30	40	BGEB	biogenic
C[C@@]12C=CC3=CC(=O)CC[C@H]3[C@H]1CC=CC2	4831138	FXOUFKCTHRODGA-RBSFLKMASA-N	214.308	3.434	30	40	BGEB	
CCOc1ccccc1/C=N/N=C\c1ccco1	16919042	YKWUXQGSUVRYEV-AXOLISODSA-N	242.278	3.131	30	40	BGEB	
Oc1ccc(C=Nc2ccc(F)cc2)cc1	242688351	VNNJGDYPPLXJFF-UHFFFAOYSA-N	215.227	3.282	30	40	BGEB	
O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccco1	409183006	RCLUXHABSWUSMZ-AATRIKPKSA-N	249.216	3.366	30	40	BGEB	
C[C@H](C(=O)O)c1ccc(C=C2CCCC2=O)cc1	1962721553	LQCIKPYFWJPEDQ-JTQLQIEISA-N	244.290	3.011	30	40	BGEB	
Nc1ccc2c(c1)C/C(=C/c1cccs1)C2=O	73618	DXJSHCHZUWSIGE-NTMALXAHSA-N	241.315	3.153	30	40	BGEB	
C=CC[C@@]1(C)C(=O)CC[C@@]23COC[C@@H]2CCC[C@@H]31	4114342	CZAPARWEOUDLGJ-SJXGUFTOSA-N	248.366	3.365	30	40	BGEB	
Cc1ccc(Oc2ncccc2C#N)cc1C	19476300	LQPQISFJORDSKJ-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
O=C(/C=C/c1ccco1)c1nc2ccccc2[nH]1	26462523	GAODOTFYOTUNME-BQYQJAHWSA-N	238.246	3.052	30	40	BGEB	
N#Cc1ccc(C(=O)/C=C/c2ccccc2)cc1	12974237	QHJSVECBBBIMOR-DHZHZOJOSA-N	233.270	3.454	30	40	BGEB	
C[C@H]1CC(C#N)C[C@@H](C)N1Cc1ccccc1	72206941	KDBBNWHFYASTRV-NNQSOWQGSA-N	228.339	3.199	30	40	BGEB	
CO[C@@H](C#N)c1ccc(Cl)cc1Cl	85091082	ACFRVNZCWLOTAW-VIFPVBQESA-N	216.067	3.204	30	40	BGEB	
C=CCOc1ccc(C(C)(C)C)cc1C#N	225291865	HCTLHIJLDCQLLS-UHFFFAOYSA-N	215.296	3.421	30	40	BGEB	
CCN(CC)c1ccc(-n2cccc2)cc1C#N	226279958	VPMQMFIHVHLSND-UHFFFAOYSA-N	239.322	3.195	30	40	BGEB	
Cn1cccc1/C=N\c1ccc(Cl)cc1	409090557	REFYVIOPQFMGSV-ZROIWOOFSA-N	218.687	3.429	30	40	BGEB	
Cc1nc(-c2cc(C#N)c(Cl)nc2C)cs1	2570342	WTHYDGPBYTXJCS-UHFFFAOYSA-N	249.726	3.347	30	40	BGEB	
CN(C)c1ccc(/C=N\c2ccccc2O)cc1	18166506	GJZBNSJPZKCNPU-WJDWOHSUSA-N	240.306	3.209	30	40	BGEB	
CCCCn1c(C(C)=O)cc(C#N)c1CCC	78404502	UMJBYBFVJHUNEO-UHFFFAOYSA-N	232.327	3.315	30	40	BGEB	
C[C@@H]1C[C@@H]1[C@H](NCC#N)c1ccc(Cl)cc1	96493185	RUELVKBUYXOLSS-JIMOISOXSA-N	234.730	3.150	30	40	BGEB	
C[C@@H](CC#N)N1CCC(c2ccsc2)CC1	186509920	YNMSJTJKGBFYLM-NSHDSACASA-N	234.368	3.230	30	40	BGEB	
N#CC12CC(C(F)(F)c3ccccc3)(C1)C2	575624137	LBRIYNMXSVGNAK-UHFFFAOYSA-N	219.234	3.472	30	40	BGEB	
COc1ccc([C@H](C#N)C2=CCC2)cc1OC	675082741	BHNGXJHLCCIVIV-GFCCVEGCSA-N	229.279	3.031	30	40	BGEB	
Cc1ccc2nc3sc(C#N)c(N)c3cc2c1	422147	DKDLGYDGJKNCLR-UHFFFAOYSA-N	239.303	3.212	30	40	BGEB	
C=CC1(C(=O)O)CCC(C(C)(C)C)CC1	1613569	BYFDBTNMLMXIMU-UHFFFAOYSA-N	210.317	3.480	30	40	BGEB	
N#Cc1sc(=S)n(C2CCCCC2)c1N	13547302	CULAXELHGAWXGD-UHFFFAOYSA-N	239.369	3.238	30	40	BGEB	
Cc1ccccc1Nc1ccc(N)cc1C#N	20135119	VEQCZLSNPTVVBG-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
C#CCCCCCOC(=O)c1ccccc1C	95997377	KYRRQAHVTLXVQZ-UHFFFAOYSA-N	230.307	3.345	30	40	BGEB	
C/C(=C\C(=O)c1ccc(C)o1)N1CCCCC1	409358973	VCCGIJAWTKKTLI-ZHACJKMWSA-N	233.311	3.160	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]12	4832999	PXOYOCNNSUAQNS-SQWGHXPGSA-N	232.323	3.241	30	40	BGEB	biogenic,in-man
C=CCN(Cc1ccccc1)Cc1cc(C)on1	45796781	CHVWZKHOAWTELK-UHFFFAOYSA-N	242.322	3.171	30	40	BGEB	
C=C(Br)Cc1ccccc1OC	85650693	MKMZHQBTAFKEFC-UHFFFAOYSA-N	227.101	3.146	30	40	BGEB	
C=C[C@]12CCCC[C@@H]1C/C(=C(\O)OC)C(=O)C2	104278704	LKKIRWFJCSZMQZ-QURPOTSGSA-N	236.311	3.128	30	40	BGEB	
N#Cc1ccc(/C=N/c2ccccc2O)cc1	357323	LPHXWDWZTUCWNT-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
Cc1ccc(C(=O)[C@@H](C#N)c2ccccc2)cc1	1089849	JBAMNRZYBNATRZ-HNNXBMFYSA-N	235.286	3.485	30	40	BGEB	
N#Cc1ccc(OCCOc2ccccc2)cc1	11801718	GJGRFUMBXZMRIB-UHFFFAOYSA-N	239.274	3.016	30	40	BGEB	
CC1=Nc2ccccc2/C1=N/Nc1cccnc1	12410117	KGBPGBJVEKETGZ-NBVRZTHBSA-N	236.278	3.004	30	40	BGEB	
C=CC[C@@H]1N[C@H](CC=C)Cc2ccccc21	19735412	LKIGZPJQDYMQKT-HIFRSBDPSA-N	213.324	3.394	30	40	BGEB	
CCO/C=C/C(=O)c1ccccc1Cl	82556758	KSFUZWZHLOTYBC-BQYQJAHWSA-N	210.660	3.073	30	40	BGEB	
Cc1cccc(Oc2ccncc2C#N)c1	260295873	YYPNUCQCXLGHSF-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
C[N+](C)(CCC#N)Cc1cccc2ccccc12	3157401	AQTKVXZEEAKVAJ-UHFFFAOYSA-N	239.342	3.330	30	40	BGEB	
CCCCCCCCCNC(=O)C(F)(F)F	3161321	NWRMZADDLYOCEZ-UHFFFAOYSA-N	239.281	3.416	30	40	BGEB	
O=C1CCC/C1=C/Nc1cccc(Cl)c1	4690399	SYUVTSNFQVXANT-HJWRWDBZSA-N	221.687	3.389	30	40	BGEB	
C#CCCCCC(=O)CC(=O)c1ccccc1	26897317	LAIRJBKZEJMLMH-UHFFFAOYSA-N	228.291	3.022	30	40	BGEB	
N#CC1(c2ccccc2Cl)CCC(=O)CC1	39251584	BIMOIQNSDSBDDZ-UHFFFAOYSA-N	233.698	3.244	30	40	BGEB	
O=C(/C=C(/O)C(F)(F)F)c1ccc(F)cc1	100244395	PMGOJTZMSSVFQR-WEVVVXLNSA-N	234.148	3.013	30	40	BGEB	
COc1cccc2sc(NN=C(C)C)nc12	216932132	ZDVRALGHIOOHMG-UHFFFAOYSA-N	235.312	3.113	30	40	BGEB	
N#Cc1ccc(NCc2ccccc2)cc1	19867483	QIGBIJOPTRWSPF-UHFFFAOYSA-N	208.264	3.170	30	40	BGEB	
N#Cc1ccc(-c2ccc(F)cc2)[nH]c1=S	35681056	DMTCHOOFHMSHQK-UHFFFAOYSA-N	230.267	3.422	30	40	BGEB	
C#CCCSc1nc2ccccc2s1	82496813	BPFYSDVWTWSKNC-UHFFFAOYSA-N	219.334	3.412	30	40	BGEB	
C/C(Cl)=N/OC(=O)N[C@@H](C)c1ccccc1	100228577	XOIGLRDHUROAOV-DAPVSWSBSA-N	240.690	3.046	30	40	BGEB	
[O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1	459270	MEOPKNOHIKFEFO-JYRVWZFOSA-N	221.643	3.194	30	40	BGEB	
CCCCCCC#Cc1cncc(C(=O)O)c1	2383418	QCJIZXKMWCHTFZ-UHFFFAOYSA-N	231.295	3.102	30	40	BGEB	
N#Cc1ccc(-n2ccc3cc(C#N)ccc32)cc1	2526969	PFNGEQDWIWTIAM-UHFFFAOYSA-N	243.269	3.374	30	40	BGEB	
Cc1ccc2[nH]c(=S)c(C#N)cc2c1	6533914	DTHQCRQMVGTELS-UHFFFAOYSA-N	200.266	3.077	30	40	BGEB	
O/N=C(/CCc1ccccc1)c1ccccc1	15121973	OSKBGHUKNHYYMH-NXVVXOECSA-N	225.291	3.498	30	40	BGEB	
N#CCCCCOc1ccc(F)cc1F	42274569	PKYSJJGDFUNACQ-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
C=CCOc1c(C)cc(Cl)cc1C#N	225286713	ILUIOQZVPRSUSE-UHFFFAOYSA-N	207.660	3.085	30	40	BGEB	
CCOc1ccc(Nc2ncccc2C#N)cc1	7737568	KIEKFSRDYUBUJU-UHFFFAOYSA-N	239.278	3.096	30	40	BGEB	
C[C@@H]1C[C@@H](C)CN(Cc2ccc(C#N)cc2)C1	19804742	APRVAUGRSWIFLJ-CHWSQXEVSA-N	228.339	3.036	30	40	BGEB	
N#Cc1cc(-c2ccccc2)[nH]c1Cl	34411077	MMEMWGQBJAUGHN-UHFFFAOYSA-N	202.644	3.207	30	40	BGEB	in-vitro
C=CCN(C(=O)C=C(C)C)c1ccccc1	48342055	LUKZTYPQNFTZPC-UHFFFAOYSA-N	215.296	3.172	30	40	BGEB	
N#CC1(c2ccc(F)c(Cl)c2)CCC1	84476523	OPQRRLSYKRTTGO-UHFFFAOYSA-N	209.651	3.424	30	40	BGEB	
CCC(CC)C(=O)c1ccc(C#N)cc1	308786222	GFGRHXHFPYIOBI-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
C#CCN(C)[C@H](C)Cc1ccc(N=[N+]=[N-])cc1	22049513	SADKAPHQXBJOKD-LLVKDONJSA-N	228.299	3.124	30	40	BGEB	in-vitro
Cc1sc2ncnc(N[C@H](C)CC#N)c2c1C	58203419	LHYQENVJIIHBIU-SSDOTTSWSA-N	246.339	3.022	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(Cl)cc1	95631835	QHQRIASUIAPDGL-ZDUSSCGKSA-N	222.715	3.243	30	40	BGEB	
CCC(=O)OCC#Cc1ccc(C(C)C)cc1	95633100	UZFOXVOODLIOCA-UHFFFAOYSA-N	230.307	3.115	30	40	BGEB	
CCCCCCCCCN1CCNC[C@@H]1C	100413412	WNUUCYGFUMXEJI-AWEZNQCLSA-N	226.408	3.031	30	40	BGEB	
CN(C)/C=C/C(=O)c1cc(Cl)ccc1Cl	143072	YYVRLHVUPJBXRX-AATRIKPKSA-N	244.121	3.251	30	40	BGEB	
CC/C(C)=N\OC(=O)Nc1ccccc1	16891671	VHHGDSIALNQNQD-LCYFTJDESA-N	206.245	3.021	30	40	BGEB	
CCCCCCC[C@@H]1OCC[C@H](C)O1	100297356	AZUIOWXOJBTWPR-NWDGAFQWSA-N	200.322	3.498	30	40	BGEB	
CCCCCCCNC(=O)c1ccccc1O	100930257	HVNCHWAGIMXGKD-UHFFFAOYSA-N	235.327	3.092	30	40	BGEB	
CC[C@H](C)N(C)C(=O)Nc1cc(C#N)ccc1C	69606088	AKNACJKRDMKDON-NSHDSACASA-N	245.326	3.129	30	40	BGEB	
CC(C)[C@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631508	FCOTXXDIVXMCDJ-OAHLLOKOSA-N	230.351	3.353	30	40	BGEB	
N#C[C@@H]1CCC[C@]12CCN(Cc1ccccc1)C2	109163734	AZJDDEMTCSSXFD-JKSUJKDBSA-N	240.350	3.202	30	40	BGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)F	3861364	VTCJAHCGQQPSAH-OHMYULFJSA-N	248.244	3.386	30	40	BGEB	
CCOc1ccccc1/C=N\N=C\c1ccco1	16919046	YKWUXQGSUVRYEV-MBKDJOQRSA-N	242.278	3.131	30	40	BGEB	
CC(C)(NCCCCC#N)c1ccc(F)cc1	69918534	NSSPJBQBZCYCTJ-UHFFFAOYSA-N	234.318	3.344	30	40	BGEB	
CCCCCCCCCC[C@@H](O)CC(=O)O	100500540	CWSNHZHHWHLJIM-GFCCVEGCSA-N	230.348	3.353	30	40	BGEB	
Cc1ccc(C)c(/N=C\c2cccn2C)c1	409099726	SJAWYQWLLNWBFI-GDNBJRDFSA-N	212.296	3.393	30	40	BGEB	
Cc1c(C#N)sc(C#N)c1-c1ccccc1	1403017	QWHDSVYGBYLXIB-UHFFFAOYSA-N	224.288	3.467	30	40	BGEB	
C=CCc1ccc(OC(=O)CC(C)C)c(OC)c1	14589803	PLUVLWUSXQCTNH-UHFFFAOYSA-N	248.322	3.375	30	40	BGEB	endogenous,in-man
C[C@H](Nc1ccc(C#N)cc1)c1cccc(O)c1	19951306	ZHZWALDSAUFNCO-NSHDSACASA-N	238.290	3.437	30	40	BGEB	
Cc1cc2ncccc2c2nc(N=[N+]=[N-])n(C)c12	22049527	GUYGDZSFLARRCN-UHFFFAOYSA-N	238.254	3.372	30	40	BGEB	in-vitro
N#CCc1ccc(NC2CCCCC2)cc1	37071381	GTEHIRQTNHTJRU-UHFFFAOYSA-N	214.312	3.497	30	40	BGEB	in-vitro
N#CCCCOc1ccc(N)c2ccccc12	75772070	KLCSOYSBIDXZQD-UHFFFAOYSA-N	226.279	3.105	30	40	BGEB	in-vitro
CCCCc1ccc(C#C[C@@H](O)C(C)C)cc1	95633298	ICYMKCXISZYZPB-MRXNPFEDSA-N	230.351	3.398	30	40	BGEB	
CCCCCCCCN1N=C(C)CCC1=O	104088021	UJZFVLRLHOXCRC-UHFFFAOYSA-N	224.348	3.345	30	40	BGEB	
COc1ccc([C@@H]2CC(=O)C=C(C)C2)cc1	269356	ISQOGQOFLOXIBS-LBPRGKRZSA-N	216.280	3.088	30	40	BGEB	
C=CC[C@@H]1N[C@H]2C[C@@H](C)[C@@H]1c1ccccc12	4141395	WVEZEGUHXBTLMA-SDJAHQOYSA-N	213.324	3.399	30	40	BGEB	
Cc1cc2ncc(C#N)c(Cl)c2cc1C	16697530	HIFHCXDNISNCMS-UHFFFAOYSA-N	216.671	3.377	30	40	BGEB	
CN(Cc1ccc(C#N)cc1F)c1ccccc1	19804669	SXUCBUCQKBNUIX-UHFFFAOYSA-N	240.281	3.334	30	40	BGEB	
O=C1CCC[C@@H]2O[C@@H]2[C@H]2CCCCCC[C@@H]12	1713345	DXUOWLFRAIQUSP-UVLXDEKHSA-N	222.328	3.093	30	40	BGEB	
N#Cc1cccc(NC2CCCCC2)c1	14972138	XIHWAWBICWAQHQ-UHFFFAOYSA-N	200.285	3.303	30	40	BGEB	
C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1	25438300	DRXUURSFEURVEN-GWCFXTLKSA-N	242.322	3.082	30	40	BGEB	
CSc1ccc(Cn2cccc2C#N)cc1	32919148	CUNHEBNIMKAWBO-UHFFFAOYSA-N	228.320	3.130	30	40	BGEB	
Fc1ccc(CCS)c2ccccc12	95729262	SOAWUOVZJWMOQC-UHFFFAOYSA-N	206.285	3.451	30	40	BGEB	
COc1cccc(/C=N/c2ccccc2F)c1O	434241	WBVLWPYDKQCDPT-CXUHLZMHSA-N	245.253	3.291	30	40	BGEB	
CN(C)c1ccc(/N=C(/C#N)c2ccccc2)cc1	13509704	CGIGSJWVCYXZFH-VLGSPTGOSA-N	249.317	3.397	30	40	BGEB	
CCCC(=O)Nc1ccc(C(C)(C)C#N)cc1	25438098	AVVKZSWXXSXYES-UHFFFAOYSA-N	230.311	3.226	30	40	BGEB	
Cc1c(C#N)c(N)n(C2CCCCCC2)c1C	37390502	IFBBTZLSBXBMGH-UHFFFAOYSA-N	231.343	3.454	30	40	BGEB	
Cc1ccc(CC/N=C/c2ccccc2O)cc1	57411819	AYFWKEIGNXKADZ-SFQUDFHCSA-N	239.318	3.362	30	40	BGEB	
COc1ccccc1/C=N/c1c(C)noc1C	58406434	DCQZNVXBYTXUQU-RIYZIHGNSA-N	230.267	3.051	30	40	BGEB	
C#Cc1ccc(Cl)cc1Br	130596573	ZNYGHEOMBPEQEC-UHFFFAOYSA-N	215.477	3.084	30	40	BGEB	
COc1cc(Cl)c(OC(C)C)c(C#N)c1	225288101	UICXVFQMRXATPI-UHFFFAOYSA-N	225.675	3.007	30	40	BGEB	
Cc1cccc(C)c1/N=C/c1ccccn1	384799	HGUJGQNAVSIFMH-MHWRWJLKSA-N	210.280	3.449	30	40	BGEB	
Cc1cc(COc2ccc(C#N)cc2Cl)on1	8252205	XOLFNQFOZNZIPJ-UHFFFAOYSA-N	248.669	3.087	30	40	BGEB	
C[C@@H](C#N)c1nc2ccccc2n1C(F)F	8390501	YSFPDURHYIPDGP-ZETCQYMHSA-N	221.210	3.058	30	40	BGEB	in-vitro
C(=N\N=C\c1ccccc1)\c1ccccc1	8579909	CWLGEPSKQDNHIO-UKVBVZPVSA-N	208.264	3.140	30	40	BGEB	
N#Cc1cnc2c(F)ccc(F)c2c1Cl	16697600	SAOAHJVPSRSWBU-UHFFFAOYSA-N	224.597	3.038	30	40	BGEB	in-vitro
CC[C@@H]1CCCCN1Cc1ccccc1C#N	31945808	QHRZQMTVZCKSJY-OAHLLOKOSA-N	228.339	3.323	30	40	BGEB	
N#CCc1c(Br)ccc(Cl)c1F	75925828	JGBPXRYQMCEJDP-UHFFFAOYSA-N	248.482	3.308	30	40	BGEB	
C=CC[C@@H](O)c1ccc(Cl)c(F)c1	84194180	QAYPOVGUBDOQFE-SNVBAGLBSA-N	200.640	3.089	30	40	BGEB	
O=C(/C=C(\O)c1cccnc1)c1ccc(F)cc1	103712967	QKHGHKWHLDWFTO-ZSOIEALJSA-N	243.237	3.003	30	40	BGEB	
CCCCCCCNCc1cnn(CCC)c1	256051878	KVUQZGZNBATDPX-UHFFFAOYSA-N	237.391	3.353	30	40	BGEB	
N#Cc1ccccc1NC(=O)CC1CCCC1	8723329	FPNXAYIPYKQGNW-UHFFFAOYSA-N	228.295	3.077	30	40	BGEB	
Clc1ccc(C/N=C\c2ccncc2)cc1	12493321	XCVGRJWMEXODKJ-YBEGLDIGSA-N	230.698	3.354	30	40	BGEB	
C#Cc1ccc(Cl)cc1C(F)(F)F	58626275	QWJRWJFXESMNBP-UHFFFAOYSA-N	204.578	3.340	30	40	BGEB	
O/N=C1\CCCC2=C1C[C@@H]1CCCC[C@H]1O2	4476444	VYOLIGMUJMNWIA-UKHFHMBCSA-N	221.300	3.234	30	40	BGEB	
c1ccc(N2CCCCC2)c(/N=C2/CCCN2)c1	13524156	OGEDULZTCTXLCY-UHFFFAOYSA-N	243.354	3.090	30	40	BGEB	
Cc1cccc(/N=C/c2ccc3c(c2)OCO3)c1	18032048	HXARNHXSXDBVCE-CXUHLZMHSA-N	239.274	3.474	30	40	BGEB	
N#CCCN1CC=C(c2ccc(Cl)cc2)CC1	83422942	SOVJSKOSYARRSB-UHFFFAOYSA-N	246.741	3.343	30	40	BGEB	
C/C(=C\C(=O)c1ccc2ccccc2c1)N(C)C	100029228	YFDZASPAPWZVRI-ZRDIBKRKSA-N	239.318	3.488	30	40	BGEB	
O=C1CCCCC/C1=C\NCc1ccccc1	109783218	QIZXGMCFHYGJGJ-WYMLVPIESA-N	229.323	3.193	30	40	BGEB	
CN(C)C[C@@H]1CCC/C(=C/c2ccccc2)C1=O	1643483	NMUPYXWTUNJHMK-SZGZABIGSA-N	243.350	3.001	30	40	BGEB	
CN(C[C@H](C#N)CCC#N)C1CCCCCC1	44892187	BHGBZBYKEHSZDP-ZDUSSCGKSA-N	233.359	3.085	30	40	BGEB	
COc1ccc(/C=N/c2c(C)noc2C)cc1	58406431	NSMWAMCOPSIZRT-RIYZIHGNSA-N	230.267	3.051	30	40	BGEB	
CN(C)CC#Cc1ccc(-c2ccccc2)cc1	95632824	NDSVOGGJSZSETE-UHFFFAOYSA-N	235.330	3.267	30	40	BGEB	
O/N=C\c1ccc(OCc2ccccc2F)cc1	100250139	MTRHSWTWMALCFG-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
CC(C)CC/C(CC(C)C)=N\C[C@@H](C)O	16929890	GBOVEMMMLJJGQV-VEOJIXDASA-N	213.365	3.291	30	40	BGEB	
N#Cc1cnn(-c2ccc(Cl)cc2)c1Cl	34085274	QLPSTWYHZMFJOJ-UHFFFAOYSA-N	238.077	3.051	30	40	BGEB	
COc1ccccc1-c1ccnc(Cl)c1C#N	49832013	LCIYCHQLXPPTAE-UHFFFAOYSA-N	244.681	3.282	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(Cl)c(F)c1	95633402	ZSDZWZTUJFLJOE-NSHDSACASA-N	240.705	3.382	30	40	BGEB	
CC(C)[C@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633493	UILPNNACJBPSRQ-GFCCVEGCSA-N	243.133	3.362	30	40	BGEB	
CCC(=O)/C=C/n1c(=S)oc2ccccc21	368446	NATSNEKRJAQXIV-BQYQJAHWSA-N	233.292	3.414	30	40	BGEB	
C=CCCC[C@H](C#N)c1ccc2c(c1)OCO2	1578054	OWQUDBSBQNWQFM-GFCCVEGCSA-N	229.279	3.379	30	40	BGEB	
Fc1cccc(/C=N/Nc2ccccc2)c1	6240649	HZSVTRSNGOUCIR-XNTDXEJSSA-N	214.243	3.272	30	40	BGEB	
O=C[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl	75422284	LARZEDJWFYFNHQ-RCOVLWMOSA-N	215.079	3.296	30	40	BGEB	
N#CCCCCN1CCc2ccc(Cl)cc2C1	90613468	OZTAYWFWCLFTJC-UHFFFAOYSA-N	248.757	3.392	30	40	BGEB	
CCCCCCCCCNS(=O)(=O)CCC	103008613	JXICJKQRFXYOAL-UHFFFAOYSA-N	249.420	3.066	30	40	BGEB	
O=C1CCCC/C1=C/Nc1ccc([N+](=O)[O-])cc1	105456730	BMCKFBFADUFBSJ-KTKRTIGZSA-N	246.266	3.034	30	40	BGEB	
CC[C@H](C)n1c(C#N)cc(N)c1OC(C)(C)C	225875304	PHFZHZXDFQWDGF-VIFPVBQESA-N	235.331	3.090	30	40	BGEB	
Cc1cccc(Nc2cc(C#N)ccn2)c1	19802906	GMOOUYYIWRYWIR-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
N#Cc1cc2cc[nH]c2cc1C(F)(F)F	40566627	YMIVDGGJBSXDRI-UHFFFAOYSA-N	210.158	3.058	30	40	BGEB	
CCN(CC)CC#Cc1ccc(Cl)cc1C	95633438	RCYRPLLJVMBJRA-UHFFFAOYSA-N	235.758	3.342	30	40	BGEB	
CC(C)CCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1	1734134	TVLNYAGQUSLRJJ-HIFRSBDPSA-N	248.322	3.106	30	40	BGEB	
Cc1ccccc1NC(=O)c1ccc(C#N)cc1	2632370	OAUQYEIHNYICBR-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
C=CC[C@@H](C)/C(=N\[N+](C)(C)C)c1ccccc1	5412012	WEVQZRDKXQSQOL-UWZWCOGJSA-N	231.363	3.309	30	40	BGEB	
Cc1ccc(/N=C(/N)c2ccccc2)cc1	12417302	HHFCSRZWYLEWTG-UHFFFAOYSA-N	210.280	3.032	30	40	BGEB	
N#CCCSC(=S)[C@@H]1CCCCC1=N	31769068	FLVBREAPXXYSGK-MRVPVSSYSA-N	226.370	3.171	30	40	BGEB	
CC(=O)C1([C@]2(C)CO2)[C@H]2CC[C@@H]1c1ccccc12	45071237	CEPDYSVTZXTIFO-QGPPMGRFSA-N	242.318	3.026	30	40	BGEB	
C=CC[Si](C)(C)N[Si](C)(C)CC=C	169808225	ZLMQMCPSNOTOBS-UHFFFAOYSA-N	213.473	3.358	30	40	BGEB	
O=[N+]([O-])c1ccc(C=Nc2ccc(O)cc2)cc1	254579352	SLHOVHNNONKHGF-UHFFFAOYSA-N	242.234	3.051	30	40	BGEB	
Cc1ccccc1N/C=C1/CCCCC1=O	409087200	HCUBANMCPJFXCR-BENRWUELSA-N	215.296	3.434	30	40	BGEB	
C=C(C)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575242767	HHAYUJOEELVZDS-UHFFFAOYSA-N	244.212	3.473	30	40	BGEB	
COc1cc(C)c(C=CC(C)=O)c(C)c1C	1857775700	NMRRLIHKRCVLLQ-UHFFFAOYSA-N	218.296	3.223	30	40	BGEB	
CCCCC#CCNc1ccc([N+](=O)[O-])cc1	5250103	VHIYHYMIBZJBPU-UHFFFAOYSA-N	232.283	3.200	30	40	BGEB	
CC(C)CC/C(CC(C)C)=N\C[C@H](C)O	16929893	GBOVEMMMLJJGQV-FWJVZWRSSA-N	213.365	3.291	30	40	BGEB	
N#Cc1sc2c([N+](=O)[O-])cccc2c1Cl	20160092	WNAXQONYAQBGIC-UHFFFAOYSA-N	238.655	3.335	30	40	BGEB	
N#Cc1nc2c(Cl)cc(Cl)cc2s1	79047919	BNKYOEMCYNGQHB-UHFFFAOYSA-N	229.091	3.475	30	40	BGEB	
Cc1ccc(COc2ccccc2/C=N\O)cc1	100250034	GFSMCJICWAILQW-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
CC[C@@H](CC#N)NC(=O)Nc1ccc(C)cc1C	155392713	OREDYXPOASZAFL-LBPRGKRZSA-N	245.326	3.117	30	40	BGEB	
CCn1ncc(C#C[Si](C)(C)C)c1C1CC1	203600114	GTNRRYKFFHUHLM-UHFFFAOYSA-N	232.403	3.009	30	40	BGEB	
Cc1cc(/C=N\c2ccccc2O)c(C)n1C	408767930	AMFVASZBYUBNQU-DHDCSXOGSA-N	228.295	3.098	30	40	BGEB	
Cc1ccc(N/C=C2/CCCCC2=O)cc1	12410181	OYPAKAWLLPXBDX-BENRWUELSA-N	215.296	3.434	30	40	BGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccccc1	12973289	MBFBZNRYFRIKBJ-LLVKDONJSA-N	223.279	3.126	30	40	BGEB	
CCCC/C(=N\O)c1ccc(C)cc1O	16637465	AGPWCWZARXSYTD-ACCUITESSA-N	207.273	3.069	30	40	BGEB	
Oc1ccc(/C=N/Nc2cccc(Cl)c2)cc1	4924063	SFJGMFOWKIRUAT-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
O/N=C/c1nc2ccccc2nc1-c1ccccc1	16492004	GUUSATVVBAEHFD-MHWRWJLKSA-N	249.273	3.105	30	40	BGEB	
C=CCNC(=O)c1sc2ccsc2c1C	32649625	ACBHHTSGZGELIX-UHFFFAOYSA-N	237.349	3.187	30	40	BGEB	
C[C@H](NCCCC#N)c1c(F)cccc1Cl	96492356	ZHEIWYDKCSJGBV-VIFPVBQESA-N	240.709	3.433	30	40	BGEB	
CCCc1c(C#N)c(Cl)nc2c1CCCC2	96511093	NSTGEVYEGXGTEY-UHFFFAOYSA-N	234.730	3.438	30	40	BGEB	
CC1(C)/C(=N\O)[C@]2(Br)CC[C@]1(C)C2	103611800	OIDCWCXNJVVNDG-KUMVTMCRSA-N	246.148	3.180	30	40	BGEB	
CCCCOB(OCCCC)c1ccccc1	169806771	AXCXNCAUYZRGHF-UHFFFAOYSA-N	234.148	3.015	30	40	BGEB	
CCC[C@@H](C)C(=O)c1ccc(F)c(C#N)c1	309587541	WPMXFNXBHJCORW-SECBINFHSA-N	219.259	3.316	30	40	BGEB	
CCCCCCCCOCCOCCS	2572949	NMUPDJOUPPWRGS-UHFFFAOYSA-N	234.405	3.310	30	40	BGEB	
N#Cc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1	3847754	IQGUAINGPUINCC-HNNXBMFYSA-N	249.269	3.012	30	40	BGEB	biogenic
CCC(=N\O)/C(=N/O)c1ccc(C(C)C)cc1	5414706	DOBCLIMQRGTIME-QUMQEAAQSA-N	234.299	3.229	30	40	BGEB	
Cc1cc(CSc2cccc(C#N)c2)on1	89608715	ZSOKFPMSPSAIJX-UHFFFAOYSA-N	230.292	3.147	30	40	BGEB	
Cc1cc(NC2=CC(=O)C[C@H](CC(C)C)C2)no1	5212359	ACZOKBUQMWSTCW-LLVKDONJSA-N	248.326	3.304	30	40	BGEB	
C/N=C1\CC(SC)=C1c1ccc(OC)cc1	16137349	PFLLDHYGKLCSGO-SDNWHVSQSA-N	233.336	3.244	30	40	BGEB	
COc1cc(C#Cc2ccccc2)cc(OC)c1	95631973	VWHAZWOVXILXTQ-UHFFFAOYSA-N	238.286	3.104	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cc(F)cc(Cl)c1	95633351	CNLPVGHMLWWILN-CYBMUJFWSA-N	240.705	3.382	30	40	BGEB	
C=C1C[C@@]2(C[C@@H]3CC[C@]2(C)C3(C)C)OC1=O	104216051	XMCGNUFPHMPXRL-GDLCADMTSA-N	220.312	3.075	30	40	BGEB	
CC(C)([C@@H]1CC[C@H]2O[C@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1	238809036	HVMHLMJYHBAOPL-IZMFDJJNSA-N	236.355	3.148	30	40	BGEB	
CC[C@@H](CC#N)NCC[C@@H](C)c1ccccc1	54184073	ZFXGGBBWOJDRBB-HIFRSBDPSA-N	230.355	3.462	30	40	BGEB	
Cc1cc(F)ccc1C#CC1(O)CCCCC1	95632290	LEWSMISIQXGCDQ-UHFFFAOYSA-N	232.298	3.181	30	40	BGEB	
CCCCC#Cc1cc(F)ccc1OC	95633649	ATGPMUBIVBTFLU-UHFFFAOYSA-N	206.260	3.376	30	40	BGEB	
N#Cc1ccc(/N=C/c2ccccc2)cc1	100438720	ANTUKSPNJZPWAA-LFIBNONCSA-N	206.248	3.309	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nnc(C2CC2)s1	664572368	SPAQMNIJHQOVAH-PHIMTYICSA-N	247.367	3.103	30	40	BGEB	
Cc1ccc(C(=O)Nc2cccc(C#N)c2)s1	8938609	OTRORHJXGBYPLU-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
N#Cc1ccccc1CN1CCc2ccccc2C1	16332781	FDYDUQCDIYRVKZ-UHFFFAOYSA-N	248.329	3.117	30	40	BGEB	
Cc1cc(Oc2ccc(C#N)cc2)ccc1N	36667211	AVKCCTDAMNJPLQ-UHFFFAOYSA-N	224.263	3.241	30	40	BGEB	in-vitro
Cc1oc(-c2ccc(F)cc2)cc1C#N	77073041	JBXKWMJUEYRAAE-UHFFFAOYSA-N	201.200	3.266	30	40	BGEB	
CCCCOc1cc(C)cc(C)c1C#N	96526184	FRAKFMSGSZCQEZ-UHFFFAOYSA-N	203.285	3.354	30	40	BGEB	
C=CC[C@H]1CC(C)=C[C@@H](CC=C)N1C(C)=O	134089	IQVRSQPYSAMLAZ-KGLIPLIRSA-N	219.328	3.074	30	40	BGEB	
Oc1ccccc1/C=N/c1ccc2nccnc2c1	492353	VWSSLVCIZWLDLQ-VCHYOVAHSA-N	249.273	3.086	30	40	BGEB	
CCC[C@@](C)(C#N)c1ccc(OC)cc1	2042814	YORVPRRRMBFOER-ZDUSSCGKSA-N	203.285	3.277	30	40	BGEB	
N/N=C\c1c2ccccc2cc2ccccc12	8655878	CBQXWVMPUOEUKY-YVLHZVERSA-N	220.275	3.286	30	40	BGEB	
CCCCOc1ccc(Cl)cc1/C=N/O	11961538	QQEZPTPMDVHEFX-MDWZMJQESA-N	227.691	3.327	30	40	BGEB	
N#Cc1cccc(C(=O)/C=C/c2ccccc2)c1	39076782	GWQPGEIZNSAPLM-MDZDMXLPSA-N	233.270	3.454	30	40	BGEB	
C[C@@H](C#N)Sc1cccc(Br)c1	55307788	CPCGMWGGSKEXSJ-ZETCQYMHSA-N	242.141	3.453	30	40	BGEB	
C=C(C)C(=O)c1ccc(OC)cc1Cl	71518067	GBXDEMHWQALCAP-UHFFFAOYSA-N	210.660	3.107	30	40	BGEB	
Cc1cc(C#CCO[C@@H]2CCCCO2)ccc1F	95632370	IJYADFGYLYJIMV-OAHLLOKOSA-N	248.297	3.029	30	40	BGEB	
CC#CCN[C@@H]1CCCOc2c(C)cc(C)cc21	97032889	UBCCQDYWUQUFOV-OAHLLOKOSA-N	243.350	3.130	30	40	BGEB	
C/C(Cl)=N\OC(=O)N[C@H](C)c1ccccc1	100228578	XOIGLRDHUROAOV-JLDJTVBFSA-N	240.690	3.046	30	40	BGEB	
Fc1ccccc1/C=N/n1cnc2ccccc21	2419611	WFIADNSZBLJGHN-RQZCQDPDSA-N	239.253	3.058	30	40	BGEB	
CC1=CC(=O)C=C[C@@]1(C)C(Cl)(Cl)Cl	4973988	HDMAZHTXTAAUMK-MRVPVSSYSA-N	239.529	3.448	30	40	BGEB	
N#Cc1ccc(COc2ccc(C#N)cc2)cc1	6128605	AIMBUXHYIWOBQM-UHFFFAOYSA-N	234.258	3.009	30	40	BGEB	
C=C(C)CSc1nc(-c2ccccc2F)n[nH]1	9155465	QDWSOLZFQKYDKU-UHFFFAOYSA-N	249.314	3.279	30	40	BGEB	
C#Cc1ccc(C#Cc2ccc(C#C)cc2)cc1	33353712	TWIVNHSGJOJLJM-UHFFFAOYSA-N	226.278	3.049	30	40	BGEB	biogenic
C=CCc1ccccc1OCCCn1ccnc1	35143445	JIUTVNAOTIJKAZ-UHFFFAOYSA-N	242.322	3.081	30	40	BGEB	
CCCCOc1cc(F)c(CC#N)c(F)c1	91252268	HHTXIUHAJIHUKO-UHFFFAOYSA-N	225.238	3.210	30	40	BGEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2)c1	95433	UKXVFOLOTVULMS-OQLLNIDSSA-N	244.225	3.485	30	40	BGEB	
CC(C)c1ccc(C[S@](=O)CCCC#N)cc1	187072465	CSTLOKPHKXFGNG-QGZVFWFLSA-N	249.379	3.362	30	40	BGEB	
N#CC1(Cc2cccc(Cl)c2F)CC1	307189957	YUWPLKABPLRBSL-UHFFFAOYSA-N	209.651	3.325	30	40	BGEB	
COc1cc(/C=N/c2ccccc2C)ccc1O	280715	WPGWTFJKCYVKPU-MHWRWJLKSA-N	241.290	3.460	30	40	BGEB	
Fc1ccc(/C=N/Nc2ccc(F)cc2)cc1	4933251	NROMSAZMSDYKCZ-CXUHLZMHSA-N	232.233	3.411	30	40	BGEB	
Oc1ccccc1C/N=C/c1ccccc1	17723226	NORFFCXCBWJBPB-XNTDXEJSSA-N	211.264	3.011	30	40	BGEB	
N#Cc1ccnc(Sc2ccc(F)cc2)c1	19846593	KJJJPYFFXGXCQB-UHFFFAOYSA-N	230.267	3.244	30	40	BGEB	
Clc1ccc(/C=N/c2ccccn2)cc1	100814480	RHOSREJPUQCZQU-OQLLNIDSSA-N	216.671	3.486	30	40	BGEB	
C[Si](C)(C)C#Cc1nc(C(F)(F)F)cs1	218733004	SJMALFALQGMUGN-UHFFFAOYSA-N	249.333	3.391	30	40	BGEB	
COc1ccc(/N=C\c2ccccc2O)cc1F	44835760	QVZKLZYRIFUXDJ-SXGWCWSVSA-N	245.253	3.291	30	40	BGEB	
N#C[C@@H](CCc1ccccn1)c1ccccc1	393229	GJBAGYOJKGCKJG-CQSZACIVSA-N	222.291	3.322	30	40	BGEB	
O=C1/C(=C/c2cccc(O)c2)Cc2ccccc21	6890473	VZFZVGDXSOHJRK-MDWZMJQESA-N	236.270	3.215	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N/c1nccs1	13130793	WGZVLJUHCOVVHI-AWNIVKPZSA-N	238.699	3.253	30	40	BGEB	
Clc1ccccc1/C=N\N=C\c1ccco1	16919063	CNXJIVDSFZBVPF-DJJIWSAGSA-N	232.670	3.386	30	40	BGEB	
CC(C)NC1=CC(=O)C[C@@H](c2ccccc2)C1	17241878	KDLWBWCNVNESPU-ZDUSSCGKSA-N	229.323	3.015	30	40	BGEB	
N#Cc1c(Cl)cccc1OC(F)(F)F	91252279	NTRGETPKMRGTRQ-UHFFFAOYSA-N	221.565	3.110	30	40	BGEB	
COc1ccc2[nH]cc(C(=O)C=C(C)C)c2c1	199734730	DYNWVCWBWGUGIG-UHFFFAOYSA-N	229.279	3.325	30	40	BGEB	
CCc1ccc(N/C(=N\C)c2ccco2)cc1	6590929	CQOSQBDSFBUZEW-UHFFFAOYSA-N	228.295	3.331	30	40	BGEB	
C=CCn1c(SCC(C)C)nnc1C1CC1	40456953	FJDAQJPEDKFBSN-UHFFFAOYSA-N	237.372	3.090	30	40	BGEB	
C=CCCCCCCCC[C@](C)(N)C(=O)O	2048441	NIZDOMFZGSADGL-ZDUSSCGKSA-N	227.348	3.095	30	40	BGEB	
Clc1ccc(CN/N=C/c2ccco2)cc1	10118779	MRGPMNSEDBJPKG-OQLLNIDSSA-N	234.686	3.057	30	40	BGEB	
COc1ccc2nc(C)cc(N=[N+]=[N-])c2c1	16942237	WRMIMIPYKZLMST-UHFFFAOYSA-N	214.228	3.494	30	40	BGEB	
N#C[C@@H](Nc1ccccc1)c1ccc(O)cc1	34781594	VBMXIXLPVQUNHY-CQSZACIVSA-N	224.263	3.069	30	40	BGEB	
C=C(Br)Cc1cc(F)cc(OC)c1	43208730	DDSDJLXHJSHQQL-UHFFFAOYSA-N	245.091	3.285	30	40	BGEB	
C[C@H]1CCC/C(=C/NCc2ccccc2)C1=O	409181113	WRVGVDDCLGQAHP-PBBNAPBQSA-N	229.323	3.049	30	40	BGEB	
Cc1cccc(/C=N/c2cccc(O)c2)c1	65907	BZVVMVJLRQISDU-XNTDXEJSSA-N	211.264	3.451	30	40	BGEB	
CCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1	5053059	SVHKFVVSPMRRIG-XFXZXTDPSA-N	221.260	3.183	30	40	BGEB	
C=CCOc1ccc(F)cc1Br	19515773	TWQWKEKIPAEXME-UHFFFAOYSA-N	231.064	3.153	30	40	BGEB	
C=CC[C@]1(F)CCCN(C(=O)OC(C)(C)C)C1	710673326	DYFHPCNVSRNJIY-ZDUSSCGKSA-N	243.322	3.302	30	40	BGEB	
C=CC[C@@H](O)c1ccc(SCC)cc1	15441088	ORWOCAPIJICVPC-GFCCVEGCSA-N	208.326	3.408	30	40	BGEB	
O[C@@H](CC#Cc1ccccc1)c1ccccc1	16451151	UQCBQVRZVORINC-INIZCTEOSA-N	222.287	3.162	30	40	BGEB	
N#CCCCOc1cc(F)ccc1Cl	95733989	LTCLCGJBWNYUHC-UHFFFAOYSA-N	213.639	3.162	30	40	BGEB	
N#CCC[C@H](NCC(F)(F)F)c1ccccc1	95986029	ZYQUGZCEAKTEKY-NSHDSACASA-N	242.244	3.183	30	40	BGEB	
C=CC[C@H](O)c1ccc(SCC)cc1	15441086	ORWOCAPIJICVPC-LBPRGKRZSA-N	208.326	3.408	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N/N=C\c1ccco1	16919276	QJWBAXXBVYAQEL-GOBHWCIESA-N	248.669	3.092	30	40	BGEB	
CC/C=C(\CCC)[C@](C)(C#N)C(=O)OCC	16929475	VEXXKTADPOUXLA-YKWSONSWSA-N	223.316	3.216	30	40	BGEB	
O/N=C1/CCCC/C1=C\c1ccccc1	18061073	RWOLAHHEUZXIJZ-FJDRKQEFSA-N	201.269	3.474	30	40	BGEB	
Cc1nc(NCC(C)C)c(C#N)c2c1CCCC2	20591584	QUTTXOUGKAJSSR-UHFFFAOYSA-N	243.354	3.208	30	40	BGEB	
C[C@@H](C#N)Sc1ccc(Br)cc1	40033986	ODXXNAZVFLJBGK-ZETCQYMHSA-N	242.141	3.453	30	40	BGEB	
C=C(C)COc1cc(C)cc(C)c1C=O	96526216	XWTWPECOICQOGE-UHFFFAOYSA-N	204.269	3.071	30	40	BGEB	
C=CCc1cc(F)c(Br)cc1F	199548215	YETNHEPFDVHVFS-UHFFFAOYSA-N	233.055	3.456	30	40	BGEB	
CCCCCCCCCCOC(N)=O	1718616	ANWCICBGKAHUEY-UHFFFAOYSA-N	201.310	3.222	30	40	BGEB	
CCCCCCCCN1CCO[C@H]1CC	1724191	JKFWDZXUYFNZKL-ZDUSSCGKSA-N	213.365	3.415	30	40	BGEB	
Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1	13555242	FHYOYRGPXCHVBV-UHFFFAOYSA-N	245.322	3.386	30	40	BGEB	
Cc1cc(C#N)ccc1Oc1ccc(O)cc1	37732779	YMYZISJEPBXEIZ-UHFFFAOYSA-N	225.247	3.365	30	40	BGEB	in-vitro
C[C@H]1CC(C#N)C[C@H](C)N1Cc1ccccc1	72206942	KDBBNWHFYASTRV-STQMWFEESA-N	228.339	3.199	30	40	BGEB	
C#Cc1cccc(OCc2ccc(F)cc2)c1	199770489	UDEZKFXBBGKGOT-UHFFFAOYSA-N	226.250	3.386	30	40	BGEB	
CCOC(=O)/C=N/c1cccc2ccccc12	200794602	XNXHFSJSTWZZJW-XNTDXEJSSA-N	227.263	3.105	30	40	BGEB	
CCCCn1nc(C2CCCCC2)c(C#N)c1N	225831899	KBPGWGZAQRRSNS-UHFFFAOYSA-N	246.358	3.185	30	40	BGEB	
Cc1ccc(/N=C/c2cccc(O)c2O)cc1C	65569	BRRRJEDOMQFETE-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
CCCCCCC[C@@]1(C(=O)OCC)OC1(C)C	1589697	HLAIQFADSAKXAX-AWEZNQCLSA-N	242.359	3.458	30	40	BGEB	
N#Cc1cnc2cc(F)cc(F)c2c1Cl	16697528	OUYCZKIKRRLOFH-UHFFFAOYSA-N	224.597	3.038	30	40	BGEB	in-vitro
CN(/N=N/c1ccc(C#N)cc1)C(C)(C)C	18101021	AZGXZHHHYXBYLQ-CCEZHUSRSA-N	216.288	3.287	30	40	BGEB	
N#CCCN(Cc1ccco1)CC1CCCC1	81517469	WXXIZDSMCFAIMA-UHFFFAOYSA-N	232.327	3.185	30	40	BGEB	
C=C[C@@H](CCC)c1cc(C(=O)O)ccc1OC	5561112	ICAGCHGMLHQKIT-JTQLQIEISA-N	234.295	3.463	30	40	BGEB	
C[C@@](O)(C#Cc1ccccc1)c1cccs1	22018376	XAVUUALPVOOTLW-CQSZACIVSA-N	228.316	3.007	30	40	BGEB	
C=CCC[C@@H](C)NC(=O)OCc1ccccc1	35822937	UDCBOIZIOVLMBA-GFCCVEGCSA-N	233.311	3.268	30	40	BGEB	in-vitro
N#CCCc1ccc(Cl)cc1Cl	36204141	LOYXVZCDUNQQRM-UHFFFAOYSA-N	200.068	3.450	30	40	BGEB	
C#Cc1cccc(NC(=O)N2CCCC[C@H]2C)c1	40526896	PBELWLRUSYPKRI-GFCCVEGCSA-N	242.322	3.074	30	40	BGEB	
CC(C)Cn1c(C#N)ccc1Cc1ccco1	226031314	LKKURAXBZFFMAL-UHFFFAOYSA-N	228.295	3.200	30	40	BGEB	
Cc1nc2ccccc2n1Cc1ccccc1C#N	19426608	MLNUTRHPOOLBJQ-UHFFFAOYSA-N	247.301	3.265	30	40	BGEB	
CCCCc1ccc(C#CCOC(=O)CC)cc1	95633281	HZDXPVSXJOAHIC-UHFFFAOYSA-N	244.334	3.334	30	40	BGEB	
C/N=C1/CC(SC)=C1c1ccc(OC)cc1	103990854	PFLLDHYGKLCSGO-KAMYIIQDSA-N	233.336	3.244	30	40	BGEB	
C=CCOC(=O)N(CCCC)CCCC	1653067	TYLBQZMDLJZFPT-UHFFFAOYSA-N	213.321	3.211	30	40	BGEB	
CCCCCCCCNC(=O)c1ccco1	2057628	FONXKBLTHHEHLU-UHFFFAOYSA-N	223.316	3.370	30	40	BGEB	
COc1ccc2cc(CCC#N)c(Cl)nc2c1	5268756	XHTBRVOAKOLARE-UHFFFAOYSA-N	246.697	3.353	30	40	BGEB	
[O-]/[N+](=C\c1ccccc1)CC1CCCCC1	12959454	GXVHVQZVUCCDJH-PTNGSMBKSA-N	217.312	3.196	30	40	BGEB	
CC(C)[C@](C)(C#N)Nc1ccccc1F	37938848	MBLQZMLENDNWDJ-LBPRGKRZSA-N	206.264	3.176	30	40	BGEB	in-vitro
N#Cc1cccc(Sc2ncc(Cl)cn2)c1	98019256	DGDYGRUOEYYYGB-UHFFFAOYSA-N	247.710	3.153	30	40	BGEB	
CC(C)(C)c1ccc(/C(Cl)=N/O)cc1	146138752	VNSLLWBGMDORAI-RAXLEYEMSA-N	211.692	3.359	30	40	BGEB	
CS[C@@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1	195535324	UBNUQBFDKVSMKQ-ZWNOBZJWSA-N	247.367	3.039	30	40	BGEB	
Oc1ccccc1/C=N\c1cccc(F)c1	2163587	ZUHWLAWLODQICJ-DHDCSXOGSA-N	215.227	3.282	30	40	BGEB	
CCCCc1nc(Cl)c(C#N)c2c1CCC2	2326872	RFHRNSWLUPHUJD-UHFFFAOYSA-N	234.730	3.438	30	40	BGEB	
N#CCCCC(=O)c1cccc(Cl)c1	2392809	YTHMEBHXUQHFJG-UHFFFAOYSA-N	207.660	3.217	30	40	BGEB	
Cc1cc2c(=O)c3ccccc3oc2c(C#N)c1C	5664584	UKPXSGGCUAQRQY-UHFFFAOYSA-N	249.269	3.435	30	40	BGEB	
C=C(C)CNC(=S)NC1CCCCCCC1	6317615	PSYLWYPKGIXXGR-UHFFFAOYSA-N	240.416	3.140	30	40	BGEB	
C(=N\Nc1nc2ccccc2o1)\c1ccccc1	34257527	CEWLTJQGIPIEPF-GDNBJRDFSA-N	237.262	3.274	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(F)c(Cl)c1	95632892	DFGIRWHELLQHMF-NSHDSACASA-N	240.705	3.382	30	40	BGEB	
Cc1cc(O)ccc1/N=C\c1ccccc1O	104121168	QOXHFIKFWBOZLP-DHDCSXOGSA-N	227.263	3.157	30	40	BGEB	
COc1cccc(CNc2ccccc2C#N)c1	15566151	JLRZCCDRJRXJNL-UHFFFAOYSA-N	238.290	3.179	30	40	BGEB	
C#C[C@](O)(c1ccccc1)C1(CC)CCCC1	67340250	CLBMNDFXIXMDJE-INIZCTEOSA-N	228.335	3.478	30	40	BGEB	
CC(C)(C)CN(CCC#N)Cc1cccc(O)c1	93101244	OEZONMJTVFATOP-UHFFFAOYSA-N	246.354	3.154	30	40	BGEB	
N#Cc1ccc(CNc2ccc(C#N)cc2)cc1	12737057	BPHWQJOYCWCPEV-UHFFFAOYSA-N	233.274	3.042	30	40	BGEB	
COc1ccc(OCc2cccc(C#N)c2)cc1	19481925	FUGDOLLUWLGTEW-UHFFFAOYSA-N	239.274	3.146	30	40	BGEB	
Cc1cc(OCc2cccc(C#N)c2)ccc1N	22210688	LILBCOQMNFQMOL-UHFFFAOYSA-N	238.290	3.028	30	40	BGEB	in-vitro
[N-]=[N+]=Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	31540076	HCRMBUAINHNLEN-UHFFFAOYSA-N	249.229	3.404	30	40	BGEB	
CCCCCCCCNCCN[C@@H](C)CC	100167964	WNKJUDIWDNLYGQ-AWEZNQCLSA-N	228.424	3.325	30	40	BGEB	
O=C(C=C1Nc2ccccc2N1)c1cccs1	100561181	CVPFUJHOVZZLFK-UHFFFAOYSA-N	242.303	3.310	30	40	BGEB	
N#C[C@H](CCc1ccccn1)c1ccccc1	393228	GJBAGYOJKGCKJG-AWEZNQCLSA-N	222.291	3.322	30	40	BGEB	
CC(C)(C)C(=O)/C=C/c1cccc(F)c1	1624843	CXOPLZWOCSBEIH-BQYQJAHWSA-N	206.260	3.454	30	40	BGEB	
C[C@@]1(C(=O)c2ccccc2)O[C@H]1c1ccccc1	1744800	BZCCWSUKEWCJCO-HOTGVXAUSA-N	238.286	3.400	30	40	BGEB	
C=CCSc1nnc(-c2ccc(C)cc2)o1	4866341	ZVKNLPTVOIMNJG-UHFFFAOYSA-N	232.308	3.323	30	40	BGEB	
CCCC(=O)C1=C(Cl)CC(C)(C)CC1=O	5297016	IPGVYXQYMZWRLF-UHFFFAOYSA-N	228.719	3.238	30	40	BGEB	
S=C(C#Cc1ccccc1)Nc1ccccc1	6514505	BFZUFBOVFYMLLH-UHFFFAOYSA-N	237.327	3.478	30	40	BGEB	
N#Cc1cc(N)ccc1NC1CCCCCC1	20134964	ACEOUILOUMWQCQ-UHFFFAOYSA-N	229.327	3.275	30	40	BGEB	
N#Cc1c(Cl)nsc1NC1CCCC1	47405213	MHEGQORSOWZPOZ-UHFFFAOYSA-N	227.720	3.023	30	40	BGEB	in-vitro
C/C(=N\N=c1/[nH]c(C)c(C)s1)c1ccccc1	59502643	JYAXXJAJUJVXEL-XNTDXEJSSA-N	245.351	3.018	30	40	BGEB	
O=C(O)[C@H](S)c1cc(Cl)ccc1Cl	85482985	CRTGVRQQKMHWLD-SSDOTTSWSA-N	237.107	3.049	30	40	BGEB	
C=CCOc1ccc(C(=O)OCCCC)cc1	1695055	RRRJOICOZVSNNH-UHFFFAOYSA-N	234.295	3.208	30	40	BGEB	
N#Cc1ccc(CO/N=C/c2ccccc2)cc1	3341527	IGMHUEZBYRTJAB-GZTJUZNOSA-N	236.274	3.109	30	40	BGEB	
Cc1ccc(C(=O)/C=C\c2ccccc2)o1	4526463	HAPHMXUPEVEFOQ-HJWRWDBZSA-N	212.248	3.484	30	40	BGEB	
O=C1C=C2CCCC[C@H]2[C@H]2CCCC[C@H]12	5494872	JRMDUKMUBDZKCX-UPJWGTAASA-N	204.313	3.492	30	40	BGEB	
CCCCNc1ccc(C#N)c(Cl)c1	37393209	LZCCVFKQWWHINU-UHFFFAOYSA-N	208.692	3.424	30	40	BGEB	
Cc1ccc(C#Cc2cccc(N)c2)cc1C	37547860	NRLOCPBMMUOIMX-UHFFFAOYSA-N	221.303	3.285	30	40	BGEB	
N#CCCCCOc1ccc(F)c(F)c1	42220378	AXOXHTQSMZYQMP-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
O/N=C1/CCCCC[C@H]1NC1CCCCC1	100932112	YZBLJVSUVMPVDL-GMXMXKFQSA-N	224.348	3.072	30	40	BGEB	
C=CCCC(=O)c1cc(C)ccc1OC	106882775	KPBLKUNIXSPHAD-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
CCCOc1c(C)cc(Cl)cc1C#N	225286739	BZBGSIUJJLDWNT-UHFFFAOYSA-N	209.676	3.309	30	40	BGEB	
C=CCCC(=O)N1CC[C@@H](c2cccs2)C1	820450774	XMLPQULUXOKCAL-LLVKDONJSA-N	235.352	3.030	30	40	BGEB	
CC1(C)CC(=O)C2=C(C1)O[C@@H]1CCCC[C@@H]21	102682	JDJDXJJZYDSTLY-MWLCHTKSSA-N	220.312	3.219	30	40	BGEB	
CCCCCCCc1nc(C)c(O)c(C)n1	3161491	FAGKNONRSWRKMQ-UHFFFAOYSA-N	222.332	3.312	30	40	BGEB	
Clc1ccc(/C=N/N=C/c2ccco2)cc1	5716058	QEHYGQIJKVZQEZ-VOMDNODZSA-N	232.670	3.386	30	40	BGEB	
Cc1ccc(-n2cccc2C#N)c(Cl)c1	59071169	GNQPINYQVQYOHG-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
Cc1cc(C)c2c(C#N)cn(C(C)(C)C)c2n1	72322744	SYNJVRVUCJMRNN-UHFFFAOYSA-N	227.311	3.280	30	40	BGEB	
C=CCC[C@@H](CC)NCc1cccc(C)n1	95420626	CKSGIFDCUNXNRK-CYBMUJFWSA-N	218.344	3.224	30	40	BGEB	
C=CCN(CC=C)CCCCN(CC=C)CC=C	95864846	WYRJQOPVEMCABI-UHFFFAOYSA-N	248.414	3.115	30	40	BGEB	
O=C1C2=C(O)CCC[C@@H]2Cc2ccccc21	100356716	HSXQPMVKNQWABF-SNVBAGLBSA-N	214.264	3.038	30	40	BGEB	
N#Cc1ccc(N/N=C2/C=Nc3ccccc32)cc1	108384353	BTICZYXILGIFPS-CYVLTUHYSA-N	246.273	3.090	30	40	BGEB	
N#CCc1ccc(C(F)(F)F)c(F)c1F	2560166	SNKKNZSEHMTPEK-UHFFFAOYSA-N	221.128	3.050	30	40	BGEB	in-vitro
C=C1[C@@H](OC(=O)c2ccccc2)[C@H]2CC[C@@H]1C2	6158324	CHSDHLQESNINLW-HZSPNIEDSA-N	228.291	3.198	30	40	BGEB	
C[C@H]1C[C@H](C)CN(Cc2ccccc2C#N)C1	19804730	PQFZKJDJTXLSCY-STQMWFEESA-N	228.339	3.036	30	40	BGEB	
Cc1cc([C@@H](C)Nc2ncccc2C#N)c(C)o1	44730917	WEZVHYNRNWDIQL-SNVBAGLBSA-N	241.294	3.336	30	40	BGEB	
CC/C(Cl)=N\OC(=O)Nc1cccc(F)c1	100157240	JDUVONAZCOVDSU-NTEUORMPSA-N	244.653	3.337	30	40	BGEB	
CC1(C)[C@H]2CC[C@@]1(C)c1c2sc(N)c1C#N	104160709	LSVIKRNUXPGTHT-SDBXPKJASA-N	232.352	3.377	30	40	BGEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N\O)cc21	113812367	OCBHDVVZEFCRPY-DHDCSXOGSA-N	230.311	3.126	30	40	BGEB	
CC1(C)CC(=O)C=C(Nc2ccc(C#N)cc2)C1	214708987	LVMDPVFGONMSBB-UHFFFAOYSA-N	240.306	3.243	30	40	BGEB	
Fc1cccc(F)c1/N=C/c1cccnc1	3233430	FDXUDWYSKAXYLR-LZYBPNLTSA-N	218.206	3.110	30	40	BGEB	
N#C[C@H](C(=O)c1ccsc1)c1ccccc1	36930399	OGBQTTVGAYEJQA-LBPRGKRZSA-N	227.288	3.238	30	40	BGEB	
CS[C@H]1CC[C@H](NCC(C)(C)CCC#N)C1	95990106	NWQFMIKKEGXJLF-RYUDHWBXSA-N	240.416	3.190	30	40	BGEB	
COc1ccc(N=Cc2ccccc2)cc1	252426802	LKHMZCUKGPUKEA-UHFFFAOYSA-N	211.264	3.446	30	40	BGEB	
C[C@@H](O)c1cccc(N/C=C2/CCCCC2=O)c1	409108513	UVGUSMBMXOVDFF-COVOJHCQSA-N	245.322	3.179	30	40	BGEB	
N#Cc1c(Cl)cccc1NCc1ccccn1	9313573	FVDWLBAGKLAZAW-UHFFFAOYSA-N	243.697	3.219	30	40	BGEB	
Cc1ccsc1/C=N/Cc1ccco1	16806544	ILBDHHKSHDKVNX-XYOKQWHBSA-N	205.282	3.269	30	40	BGEB	
N#CC1(c2ccccc2)Cc2ccccc2C1	32004934	SOBNCTBWNOWKJP-UHFFFAOYSA-N	219.287	3.247	30	40	BGEB	
C=C1[C@@H](NC2=CC(=O)CCC2)C[C@@H]2C[C@H]1C2(C)C	100747689	OSJALPPAPSBYJJ-GLQYFDAESA-N	245.366	3.204	30	40	BGEB	
N#Cc1cccc2c1[C@@H]1C=C[C@H]2[C@H]2C=C[C@H]12	45027962	PJEZRFGHVOICIA-OWTLIXCDSA-N	205.260	3.111	30	40	BGEB	
C=C(Cl)CCc1ccccc1OC(C)=O	85650703	LNJXHLYVESVTJB-UHFFFAOYSA-N	224.687	3.297	30	40	BGEB	
CC[C@](C)(O)C#Cc1cccc(Cl)c1C	95631566	NWCVEBFZRWDGPN-ZDUSSCGKSA-N	222.715	3.161	30	40	BGEB	
CCn1cccc1/C=N\c1ccc(OC)cc1	408936717	PQTGBJSQTWHAQE-PTNGSMBKSA-N	228.295	3.267	30	40	BGEB	
CN1C=CC(=CC=C2C=C(Cl)C=CC2=O)C=C1	2038297408	CDIVWDSFUXVNCK-UHFFFAOYSA-N	245.709	3.074	30	40	BGEB	
N/C(=N/N=C\C=C/c1ccccc1)c1ccccc1	4530031	XGBVETYOKDVGAW-MRJMLVAMSA-N	249.317	3.091	30	40	BGEB	
Cc1ccc(N/N=C\c2ccco2)cc1	5044214	NBWHQJUZCXIJOG-LCYFTJDESA-N	200.241	3.034	30	40	BGEB	
N#Cc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	5156256	OUNZBMYBJLUXAT-CMDGGOBGSA-N	249.269	3.160	30	40	BGEB	
N#Cc1ccccc1CN1CCCCCCC1	20265910	OUHAMSLVPDDRDT-UHFFFAOYSA-N	228.339	3.324	30	40	BGEB	
N#Cc1ccc(Nc2ccc(F)cc2)c(N)c1	35674580	IBDHDYMXHNLRMS-UHFFFAOYSA-N	227.242	3.023	30	40	BGEB	
C[C@@H](c1ccccc1)c1ncccc1C#N	75842015	SXBHKSUGQUSVSI-NSHDSACASA-N	208.264	3.105	30	40	BGEB	
N#CCc1ccc(C(F)(F)F)cc1Cl	91252193	PRNJAZVYQHVURW-UHFFFAOYSA-N	219.593	3.425	30	40	BGEB	
Cc1ccc(C#CCO[C@@H]2CCCCO2)cc1F	95633718	QYHAVKYCRAXHKP-OAHLLOKOSA-N	248.297	3.029	30	40	BGEB	
C[C@H]1CC(C)(C)N(C)c2ccc(C=NO)cc21	251727256	CGJSSBLPACKMBB-JTQLQIEISA-N	232.327	3.217	30	40	BGEB	
CN(C)/C=N/c1cc(Cl)ccc1Cl	1653881	KMCPEIBPVDIOQV-WUXMJOGZSA-N	217.099	3.215	30	40	BGEB	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)CC1	14444280	OZDOAMOSJAOPRV-GUTXKFCHSA-N	236.355	3.265	30	40	BGEB	endogenous,in-man
CC[C@H](C)C(=O)Nc1ccc(C(C)(C)C#N)cc1	25439844	FKMYFYDKOKJEIY-NSHDSACASA-N	244.338	3.472	30	40	BGEB	
N#C[C@H]1C[C@H]1c1ccc(Br)cc1	41239274	SYYLTNXGKZIGFY-SCZZXKLOSA-N	222.085	3.076	30	40	BGEB	
C=CCc1ccc(Br)cc1C	167243518	JCFGSGLWYCRUPG-UHFFFAOYSA-N	211.102	3.486	30	40	BGEB	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(C)=O	134094	IQVRSQPYSAMLAZ-KBPBESRZSA-N	219.328	3.074	30	40	BGEB	biogenic
C=CCn1c(-c2ccc(N)cc2)nc2ccccc21	203382	MTCODPVHMGBXRD-UHFFFAOYSA-N	249.317	3.472	30	40	BGEB	
Cc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1	544630	USEPPZRUFCNZFM-UHFFFAOYSA-N	239.278	3.096	30	40	BGEB	
C[C@@H](/N=C1\CCCCCN1)c1ccccc1	5259375	GIXPHAOUKLITDB-GFCCVEGCSA-N	216.328	3.310	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2cccc(C#N)c2)o1	14180188	RWMYOWVXWGCNRW-VOTSOKGWSA-N	237.258	3.356	30	40	BGEB	
CCOC(=O)C(C)(C)Oc1ccc(N=[N+]=[N-])cc1	16941148	HBZFZKSPJVDGJV-UHFFFAOYSA-N	249.270	3.349	30	40	BGEB	
CC(=O)Nc1ccc(/N=C\c2cccs2)cc1	100070286	KFDIFHMVTBZNHH-ZROIWOOFSA-N	244.319	3.457	30	40	BGEB	
CN(C)c1ccc(/C=N\c2ccc(O)cc2)cc1	100519594	CRCUEIAXNOGFFZ-WJDWOHSUSA-N	240.306	3.209	30	40	BGEB	
CC(C)(CO)/N=C/c1ccc(Cl)cc1Cl	17424351	SCCQSPFMLJGKDL-MKMNVTDBSA-N	246.137	3.183	30	40	BGEB	
Cc1ccccc1OCc1cccc(C#N)c1	19804896	LWNBESDNLVFLTF-UHFFFAOYSA-N	223.275	3.446	30	40	BGEB	
CC[C@H](CC#N)NC(=O)Nc1ccc(C)cc1C	155392818	OREDYXPOASZAFL-GFCCVEGCSA-N	245.326	3.117	30	40	BGEB	
CCCCCCCCC1N(C)CCCN1C	19319385	RWPBHDMWLYBVIY-UHFFFAOYSA-N	226.408	3.330	30	40	BGEB	
N#Cc1ccc(CN2CCc3ccccc3C2)cc1	19472284	NABAIZQIONKDGZ-UHFFFAOYSA-N	248.329	3.117	30	40	BGEB	
Nc1cccc(C#Cc2cc(F)c(F)c(F)c2)c1	95632762	OBNQFBYUNCLPAA-UHFFFAOYSA-N	247.219	3.086	30	40	BGEB	
Cc1cc(F)cc(C2(C#N)CCCC2)c1	260250534	ZQZAFSOBUPGFPK-UHFFFAOYSA-N	203.260	3.470	30	40	BGEB	
CCCCCCCCCC[C@@H]1OC(=O)[C@H]2O[C@@H]12	68562393	ZHWBPFBXHYDVLS-AVGNSLFASA-N	240.343	3.210	30	40	BGEB	
N#Cc1ccc2c(c1)Nc1ccccc1O2	72207108	IYYHNWMLFWPCLM-UHFFFAOYSA-N	208.220	3.408	30	40	BGEB	
Cc1cc(C#N)cc(C(F)(F)F)c1F	91252191	LHJDUSUXBSSXAY-UHFFFAOYSA-N	203.138	3.025	30	40	BGEB	
C=C(Cl)CN1CC[C@H](c2ccccc2)C1	58391409	FRCAJTPWZIBQIC-ZDUSSCGKSA-N	221.731	3.228	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cc(C)cc(C)c1	95633074	NBVNFKUUVLWNKD-OAHLLOKOSA-N	216.324	3.206	30	40	BGEB	
Cc1ccccc1/N=C1/C[C@@H](C)N(C)C[C@@H]1C	103471694	QWTISDOHQBTPQV-UBQVSUSGSA-N	230.355	3.428	30	40	BGEB	
N#C[C@@H](c1ccc(N)cc1)c1ccc(F)cc1	1674761	OGKREBZIRNUWFV-CQSZACIVSA-N	226.254	3.063	30	40	BGEB	
Cc1ccccc1/[N+]([O-])=C/c1ccccc1	1725498	CPQFNZRIXCKTNL-PTNGSMBKSA-N	211.264	3.256	30	40	BGEB	
CC1(C)[C@@H]2CC[C@@]1(C)c1c2sc(N)c1C#N	1735946	LSVIKRNUXPGTHT-OQPBUACISA-N	232.352	3.377	30	40	BGEB	
CCCOc1ccc([C@](C)(C#N)CC#N)cc1	2271024	PSBJTENCDSHYLO-AWEZNQCLSA-N	228.295	3.170	30	40	BGEB	
CCOc1ccccc1/C=N\N=C/c1ccco1	8637350	YKWUXQGSUVRYEV-XCMCHEKJSA-N	242.278	3.131	30	40	BGEB	
COc1ccc(/C=N/c2cccc(O)c2)cc1	18127617	LASMZOJEXNCAOL-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
CC[C@H]1CCCN(c2nc(C)cc(C)c2C#N)C1	40435464	DUVYMQBMDMLUOP-ZDUSSCGKSA-N	243.354	3.197	30	40	BGEB	
C#Cc1cccc(NC(=O)CC(C)(C)C)c1	41636800	BGNRTZPKWNIYIB-UHFFFAOYSA-N	215.296	3.043	30	40	BGEB	
Cc1c(-c2ccc(C#N)o2)cccc1[N+](=O)[O-]	45921010	XBQBKYXKBHULGU-UHFFFAOYSA-N	228.207	3.035	30	40	BGEB	
O=C1/C(=C\c2ccc(F)c(F)c2)Cn2cccc21	96941984	DKHUGAQHEOCUCN-POHAHGRESA-N	245.228	3.046	30	40	BGEB	
CC#CC[N+](C)(C)Cc1cccc2ccccc12	2267655	XEJVIXIJQRQTOF-UHFFFAOYSA-N	238.354	3.440	30	40	BGEB	
COc1ccc(C(=O)CCCCCC#N)cc1	43212793	VQSYASVKMHAFAV-UHFFFAOYSA-N	231.295	3.352	30	40	BGEB	
O=C(c1ccccc1)[C@@H]1O[C@@H]1c1cccs1	506600	APSUDWORIWXPLH-OLZOCXBDSA-N	230.288	3.071	30	40	BGEB	
CC1=C[C@@H](c2ccc(F)cc2F)CCC1=O	553203	ISBSPZZMLDCRCS-VIFPVBQESA-N	222.234	3.358	30	40	BGEB	
CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@H]1CC[C@@]2(C)O	14454031	RHBOHEXDGUVIIY-NJZAAPMLSA-N	234.339	3.019	30	40	BGEB	endogenous,in-man
C=CCc1ccc(Br)cc1F	71795223	JAXNPZRXQGFHMK-UHFFFAOYSA-N	215.065	3.317	30	40	BGEB	
Oc1ccc(C#Cc2ccc(F)c(F)c2)cc1	95863247	RQCGXQPFVDBJIJ-UHFFFAOYSA-N	230.213	3.070	30	40	BGEB	
COc1ccccc1[C@H](C)SCC#N	96430217	LQIKXDSVMVWVDN-VIFPVBQESA-N	207.298	3.013	30	40	BGEB	
CCCCCCCCC(=O)OC[C@@H]1CCCO1	100297791	GCUTVTDJGSAKLY-ZDUSSCGKSA-N	242.359	3.459	30	40	BGEB	
N#C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1	100549918	UQTXKRNSFAKAPN-XDQVBPFNSA-N	225.291	3.055	30	40	BGEB	
Cc1sc(/N=C/c2ccncc2)c(C#N)c1C	408820434	WBWBLVSKRTXCNH-LZYBPNLTSA-N	241.319	3.382	30	40	BGEB	
CCCC[C@@]1(C(=O)OCC)OC12CCCCC2	1589696	SNHFRTAAHLOBQW-AWEZNQCLSA-N	240.343	3.212	30	40	BGEB	
C#C[C@@H](Cc1ccccc1)NCc1ccccc1	34589294	JIKNPYZQIRXFKG-KRWDZBQOSA-N	235.330	3.021	30	40	BGEB	
O=C[C@@H]1C[C@@H]1c1c(Cl)cccc1Cl	96530092	NTZBVZGDXHSROZ-BQBZGAKWSA-N	215.079	3.296	30	40	BGEB	
C=CCOc1c(C=O)cc(Cl)cc1OCC	225274356	FJGUMXNMYNSCNO-UHFFFAOYSA-N	240.686	3.116	30	40	BGEB	
C[C@H]1CCc2c(C#N)c(N)sc(=S)c2C1	151734	BSYKZSVNDPVEGB-LURJTMIESA-N	236.365	3.056	30	40	BGEB	
CC(C)=N/N=c1/[nH]c(-c2ccccc2)c(C)s1	238688	PHNPJMNJTLYYAU-UHFFFAOYSA-N	245.351	3.348	30	40	BGEB	
CC1(C)[C@H]2CC[C@]1(C)c1c2sc(N)c1C#N	1735947	LSVIKRNUXPGTHT-ISVAXAHUSA-N	232.352	3.377	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(C)cc1C	95633543	NUGKQPCQORIXNA-OAHLLOKOSA-N	216.324	3.206	30	40	BGEB	
CC(=O)Nc1sc2c(c1C#N)[C@H](C)CCC2	507660	GAOSRFVZZVKSAS-SSDOTTSWSA-N	234.324	3.018	30	40	BGEB	
Cc1ccc(-c2nc(CC#N)cs2)cc1	12505555	CWGUGAWIKKKIAN-UHFFFAOYSA-N	214.293	3.185	30	40	BGEB	
C=C(Cl)CN1CC[C@@H](c2ccccc2)C1	58391410	FRCAJTPWZIBQIC-CYBMUJFWSA-N	221.731	3.228	30	40	BGEB	
C=C(CC)[C@@H]1CCCN1C(=O)OC(C)(C)C	72207971	DKQOIIUZPXQNIN-NSHDSACASA-N	225.332	3.352	30	40	BGEB	
C/C(=N\O)c1cnc(Nc2ccccc2)s1	100067434	NJCNCROOIUEREQ-RIYZIHGNSA-N	233.296	3.085	30	40	BGEB	
C/C=C/C(F)(C(F)(F)F)C(F)(F)F	2530929	GEICRRKCIKMEFE-NSCUHMNNSA-N	210.092	3.395	30	40	BGEB	
CC(C)c1ccc(C#CC2(O)CCCC2)cc1	95633102	WZIRPZQVACZPAP-UHFFFAOYSA-N	228.335	3.467	30	40	BGEB	
Cc1ccccc1/C=N/N=C/c1ccco1	1709282	OSCSBSPYOWVCBO-AOEKMSOUSA-N	212.252	3.041	30	40	BGEB	
C=CC[C@H](C(=O)c1ccccc1)[N+](C)(C)CC=C	1906198	BCBYZFIGANVCFD-OAHLLOKOSA-N	244.358	3.076	30	40	BGEB	
Cc1nnc(SCc2cccc(C#N)c2)s1	5053997	RLWKCIWGGZZPOM-UHFFFAOYSA-N	247.348	3.011	30	40	BGEB	
CC(C)NC1=CC(=O)C[C@H](c2ccccc2)C1	17241881	KDLWBWCNVNESPU-CYBMUJFWSA-N	229.323	3.015	30	40	BGEB	
Clc1ccc(/C=N\c2ccccn2)cc1	18038341	RHOSREJPUQCZQU-DHDCSXOGSA-N	216.671	3.486	30	40	BGEB	
CN(C)[C@H](C#N)c1cccc(Cl)c1Cl	19935061	SKXRGXRLWIEZOQ-SECBINFHSA-N	229.110	3.120	30	40	BGEB	
C=C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	34485435	MJONRYITNFCZGQ-GFCCVEGCSA-N	233.311	3.438	30	40	BGEB	
Cc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1	95096083	RYAKLRWSGVQWDX-MNOVXSKESA-N	246.228	3.014	30	40	BGEB	
C[C@H](OC[C@@H]1CO1)c1ccc(C(F)(F)F)cc1	95096359	LKMQSHIZCNSISK-GZMMTYOYSA-N	246.228	3.182	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(Cl)c(C)c1	95631668	VGMYUXIWWOQNEZ-CYBMUJFWSA-N	222.715	3.161	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1ccc(C)c(C)c1	95633598	PFLJFUHMTOFTAM-CQSZACIVSA-N	232.323	3.054	30	40	BGEB	
N#CCCCCCOc1ccc(F)cc1F	95733877	FLQBDOSFYZWDIA-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
CSC(=NC#N)Sc1cccc(F)c1	256080856	BEHGSYHJPLTTHL-UHFFFAOYSA-N	226.301	3.118	30	40	BGEB	
Cc1ccc(O)c(N/C=C/C(=O)c2ccco2)c1	526399	WYVUCYVTPFZVSA-VOTSOKGWSA-N	243.262	3.102	30	40	BGEB	
Cc1ccc(C(=O)[C@H](C#N)c2ccccc2)cc1	8302607	JBAMNRZYBNATRZ-OAHLLOKOSA-N	235.286	3.485	30	40	BGEB	
CC(C)C(=O)[C@H](C#N)c1ccccc1Cl	44268749	SSNKLARRLWEQDM-SNVBAGLBSA-N	221.687	3.172	30	40	BGEB	
N#CCC(=O)c1ccc(SC(F)(F)F)cc1	16159899	ZPQKZTBVLIEFTH-UHFFFAOYSA-N	245.225	3.395	30	40	BGEB	
CC(C)N(CC#Cc1ccccc1)C(C)C	26505196	ZMJKSSYMVWEDMA-UHFFFAOYSA-N	215.340	3.157	30	40	BGEB	
C=C1N(c2ccccc2)C(=O)O[C@@]1(C)CC	62844	NIZNHMRPYOZPDM-ZDUSSCGKSA-N	217.268	3.326	30	40	BGEB	
N#Cc1ccc(COC(=O)CC2CCCC2)cc1	3289811	PMPBNTBLHKBVRZ-UHFFFAOYSA-N	243.306	3.182	30	40	BGEB	
Cc1ccc(N/C=C2\CCC[C@@H](C)C2=O)c(O)c1	4675612	ORUYRIQCPLKMBL-LWMMSDEHSA-N	245.322	3.386	30	40	BGEB	
O=C(C=C1SCCS1)c1ccccc1	5735150	VCHBEZQCHRGNJT-UHFFFAOYSA-N	222.334	3.191	30	40	BGEB	biogenic
C[C@H]1CN(C)[C@H](C)C[C@@H]1/C=N/Cc1ccccc1	105297218	HVZOFNAOZVRNQQ-PIHXMHRBSA-N	244.382	3.234	30	40	BGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1OC(C)(C)C	225875288	PHFZHZXDFQWDGF-SECBINFHSA-N	235.331	3.090	30	40	BGEB	
CCCC[C@@H](C#N)C(=O)c1ccccc1	4290558	KVQGIPKUSOSNAV-LBPRGKRZSA-N	201.269	3.199	30	40	BGEB	
N#CCc1ccc(NC(=O)c2ccsc2)cc1	8126961	GNNVBWQGWSRSHZ-UHFFFAOYSA-N	242.303	3.066	30	40	BGEB	
C=C(COc1c(Cl)cccc1Cl)C(=O)O	69906998	PRZYJLLCIAYZEH-UHFFFAOYSA-N	247.077	3.013	30	40	BGEB	
C=C[C@@H](C)c1cccc(Br)c1O	1776011136	UWIWRLHCJVFTCL-SSDOTTSWSA-N	227.101	3.444	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(O)c(O)c2)cc1C	125355	BCTPGURDMLLDGR-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
C#Cc1ccc(C#Cc2ccc(N(C)C)cc2)cc1	82049685	VULMLGBRQJQGIW-UHFFFAOYSA-N	245.325	3.134	30	40	BGEB	
N#Cc1ccsc1/N=C/c1ccccc1	100419498	JEYBJXWNEMEKFD-NTEUORMPSA-N	212.277	3.370	30	40	BGEB	
CCC[C@H]1CO[C@H](c2ccc(C#N)cc2)OC1	245239885	GQPFCPRCGONDNN-MQMHXKEQSA-N	231.295	3.020	30	40	BGEB	
Cc1ccc(/C=N/c2ccc3c(c2)OCO3)o1	408912202	PYUJPTINIWZIGR-VGOFMYFVSA-N	229.235	3.067	30	40	BGEB	
N#C/N=C(\Nc1ccccc1)Oc1ccccc1	4695548	OPXYHORWSFJADV-UHFFFAOYSA-N	237.262	3.015	30	40	BGEB	
C=CCc1cc(F)c(Br)c(F)c1	199794016	KASLRABQNMPSNU-UHFFFAOYSA-N	233.055	3.456	30	40	BGEB	
N#Cc1cnccc1Oc1ccccc1Cl	259925788	ATAWKRGHJBJYFL-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
CCc1cc(C#N)c(S)n1-c1ccccc1	501254	SQPWFLBKLRPPFX-UHFFFAOYSA-N	228.320	3.200	30	40	BGEB	
C=C1C[C@@]2(C[C@H](C(C)C)CC[C@H]2C)OC1=O	5706379	RCPRGCITNFDWOT-BZPMIXESSA-N	222.328	3.321	30	40	BGEB	
C[C@@H]1CC(=O)C=C2C=C[C@@H]3[C@@H](C3(C)C)[C@]21C	14855953	FAGPISMIHLVLSK-JWFUOXDNSA-N	216.324	3.370	30	40	BGEB	biogenic
Fc1cc(C(F)(F)F)nc(C(F)(F)F)c1	91252221	ZHYWJGFDWAVKHC-UHFFFAOYSA-N	233.086	3.258	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(CC)cc1	95632194	VTGOIWZAVSJQHO-HNNXBMFYSA-N	216.324	3.152	30	40	BGEB	
CCc1ccc(C#N)n1C1CCCCC1	225302637	QWWBJAQUEHJQQY-UHFFFAOYSA-N	202.301	3.427	30	40	BGEB	
C[C@H](O)CC=Nc1cccc2ccccc12	254746431	AHTUGIHOEPIEAY-NSHDSACASA-N	213.280	3.313	30	40	BGEB	
C=C(Cc1ccccc1)C(=O)OC(C)(C)C	21991901	LVHOUHSAOSOKQK-UHFFFAOYSA-N	218.296	3.127	30	40	BGEB	
Cc1cccc(COc2ccc(C#N)cc2N)c1	42410773	RNZXLTCBEXZZEQ-UHFFFAOYSA-N	238.290	3.028	30	40	BGEB	
CCOc1ccc(C#Cc2ccccc2)cc1	95632064	FREBCJKWTRXFSX-UHFFFAOYSA-N	222.287	3.485	30	40	BGEB	
C[Si](C)(C)C#Cc1cnc(-c2ccccc2)[nH]1	1857793738	ZYWFFVPXUXJHDL-UHFFFAOYSA-N	240.382	3.306	30	40	BGEB	
Cc1ccc(/C=N/C[C@H](O)c2ccccc2)cc1	244662	VALXARUKZDDWTJ-KTZOAPACSA-N	239.318	3.148	30	40	BGEB	
Cc1ccc([C@@H]2O[C@@H]2C(=O)c2ccccc2)cc1	1664211	PAAXZHAKZNCFBI-JKSUJKDBSA-N	238.286	3.318	30	40	BGEB	
Cc1ccc(F)cc1NC(=O)C1(C#N)CCCC1	7334496	PRVFOMMOEFSWNS-UHFFFAOYSA-N	246.285	3.157	30	40	BGEB	
CCCCC1CCC(C(=O)CC#N)CC1	26513762	HOBRPNYQOIFAAK-UHFFFAOYSA-N	207.317	3.466	30	40	BGEB	in-vitro
Cc1cc(-c2ccc(C#N)o2)c(N)cc1Cl	73640497	OAABHLGQFJKNSF-UHFFFAOYSA-N	232.670	3.362	30	40	BGEB	
Cc1cc(C#CCO[C@H]2CCCCO2)ccc1F	95632371	IJYADFGYLYJIMV-HNNXBMFYSA-N	248.297	3.029	30	40	BGEB	
CCN(CC)CC#Cc1cccc(Cl)c1	344384	PDZHNWPDPKYEJY-UHFFFAOYSA-N	221.731	3.033	30	40	BGEB	
C=CCOc1ccc(C(=O)NCCCCC)cc1	8480500	KJOIRWJIDJRXKJ-UHFFFAOYSA-N	247.338	3.171	30	40	BGEB	
N#CCc1ccc(-c2ccc(C(=O)O)cc2)cc1	16946621	MUXHMXSQPLTKBU-UHFFFAOYSA-N	237.258	3.118	30	40	BGEB	
CN(C)c1ccc(/C=N/c2cccc(O)c2)cc1	18062194	CUUCDKOVYFKFEV-LFIBNONCSA-N	240.306	3.209	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(C(C)C)cc1	95633082	OIKIFCXEZVKUBP-OAHLLOKOSA-N	216.324	3.323	30	40	BGEB	
CC[C@H](C)/C(C)=N/Nc1nc2ccccc2[nH]1	4864374	QDONMAVBGIUAJF-RKMZRFOKSA-N	230.315	3.397	30	40	BGEB	
CCc1cccc(Oc2cc(C#N)ccn2)c1	19477923	FEEMXZFUENIEEC-UHFFFAOYSA-N	224.263	3.308	30	40	BGEB	in-vitro
C#CC(C)(C)CCC(=O)CC(=O)c1ccccc1	26896997	ADXGCWRRANDFRG-UHFFFAOYSA-N	242.318	3.268	30	40	BGEB	
CC(C)C(=O)[C@H](C#N)c1cccc(Cl)c1	36930588	PVKHTKVWFVRUDT-LLVKDONJSA-N	221.687	3.172	30	40	BGEB	
O=C(/C=C1/Nc2ccccc2C1=O)c1ccccc1	105340135	OTXSQWNDQRGLMQ-GXDHUFHOSA-N	249.269	3.062	30	40	BGEB	
CCCCOc1c(N)cc(C#N)n1[C@H](C)CC	225874185	UGYPENYIEMNDGA-SNVBAGLBSA-N	235.331	3.092	30	40	BGEB	
CN1C=CC(=C/C=C2\C=C(Cl)C=CC2=O)C=C1	334139375	CDIVWDSFUXVNCK-KGVSQERTSA-N	245.709	3.074	30	40	BGEB	
O=C(/C=C\c1ccc(Cl)cc1)[C@]12CCC[C@H]1O2	575114728	HBAJHGLMERDARC-WNFXYAGKSA-N	248.709	3.244	30	40	BGEB	
O=C(/C=C/c1ccc(Cl)cc1)[C@@]12CCC[C@@H]1O2	3129364	HBAJHGLMERDARC-NSDHSQQOSA-N	248.709	3.244	30	40	BGEB	
N#CCCOc1cc(Cl)ccc1Cl	19515531	BJAZASOKJUZDCP-UHFFFAOYSA-N	216.067	3.286	30	40	BGEB	
C=C(Cl)CCc1ccc(Cl)nc1	43209561	ZXJLRBHKUUVDMV-UHFFFAOYSA-N	202.084	3.420	30	40	BGEB	
N#CCN1Cc2ccccc2-c2ccccc2C1	69372879	JNTJMWGFUWWXTJ-UHFFFAOYSA-N	234.302	3.193	30	40	BGEB	
N#CCCCCSc1ccc(C#N)cc1	89781015	RVTRUINITMBEGG-UHFFFAOYSA-N	216.309	3.344	30	40	BGEB	
COc1cc(C#CCC(C)C)cc(OC)c1	95632005	HCCUGTNCTWOJND-UHFFFAOYSA-N	218.296	3.101	30	40	BGEB	
O=C1/C(=C\c2ccccc2F)Nc2ccccc21	100251155	OZJCSHRFDBRFKT-NTEUORMPSA-N	239.249	3.475	30	40	BGEB	
CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@H]1CC[C@]2(C)O	253390306	RHBOHEXDGUVIIY-KYOSRNDESA-N	234.339	3.019	30	40	BGEB	endogenous,in-man
Cc1ccc(-c2ccc(/C=N/O)o2)cc1	4280948	ZECRZHJDTBLBHE-MDWZMJQESA-N	201.225	3.063	30	40	BGEB	
C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1	25438302	DRXUURSFEURVEN-ZWNOBZJWSA-N	242.322	3.082	30	40	BGEB	
Cc1nn(-c2ccc(Cl)cc2)c(C)c1C#N	32016126	SODUIYOZBUSEFJ-UHFFFAOYSA-N	231.686	3.014	30	40	BGEB	
C=CCCN[C@@H](C)c1ccc(OC)c(F)c1	95984319	LJDTVYSQWXTQNX-JTQLQIEISA-N	223.291	3.061	30	40	BGEB	
CS[C@H]1CC[C@@H](NCC(C)(C)CCC#N)C1	95990105	NWQFMIKKEGXJLF-NEPJUHHUSA-N	240.416	3.190	30	40	BGEB	
c1ccc2c(c1)C1c3ccccc3C2[C@@H]2O[C@@H]12	104105818	NXCLLDACNCRVQJ-CKUJCDMFSA-N	220.271	3.045	30	40	BGEB	
N#Cc1cccn1-c1ccc(Cl)cc1F	223732023	CXLSTWWEKOBXFN-UHFFFAOYSA-N	220.634	3.141	30	40	BGEB	
N#CCCCCC(=O)c1cccc(F)c1	2378523	MQZVCHPIZVFZJB-UHFFFAOYSA-N	205.232	3.092	30	40	BGEB	
CCOC(=O)c1cnc2ccccc2c1N=[N+]=[N-]	16942278	PXXZERDBKBLMLO-UHFFFAOYSA-N	242.238	3.353	30	40	BGEB	
Cc1noc2c1[C@H](C(C)C)C1=C(CCCC1=O)N2	20727404	YVDQTOHNUXIAND-NSHDSACASA-N	246.310	3.155	30	40	BGEB	
C=CCOc1c(Cl)cc(Cl)cc1/C=N/O	136731797	HPCHTNBAHKAXIZ-AWNIVKPZSA-N	246.093	3.366	30	40	BGEB	
CCCCCCCCCOC[C@H]1COC(=O)O1	169797545	RBDMCSFOFDBRED-LBPRGKRZSA-N	244.331	3.289	30	40	BGEB	
C[C@@H]1CCCCN1C1(C#N)CCCCC1	219772004	NTOYCUOXTKVRLN-GFCCVEGCSA-N	206.333	3.087	30	40	BGEB	
N#Cc1cc(NC(=O)C2CCCC2)ccc1Cl	8777964	PDFNNGOMNYIJHU-UHFFFAOYSA-N	248.713	3.340	30	40	BGEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccco1	12362638	RQKMCGSNJIIZGV-UKTHLTGXSA-N	245.238	3.024	30	40	BGEB	
O=CCc1ccc2cc(Br)ccc2c1	82312040	UYUSUMQHGDQTHN-UHFFFAOYSA-N	249.107	3.344	30	40	BGEB	
C=CCN(CCc1ccccc1)[C@H]1CCSC1	95457066	KNANPZILLMUJJN-HNNXBMFYSA-N	247.407	3.223	30	40	BGEB	
Cc1cc(C)c(O)c(C(=O)/C=C/c2ccco2)c1	4368337	NMIMRZKHNIPZBT-AATRIKPKSA-N	242.274	3.498	30	40	BGEB	
Cc1ccc(/C=N/Nc2ccc(F)cc2F)o1	5162164	PIOGKXPEZSFBNK-VIZOYTHASA-N	236.221	3.312	30	40	BGEB	
C#CCOc1ccc(/C=N/c2ccccc2)cc1	6295375	UBLPSXLSORVZCF-GHRIWEEISA-N	235.286	3.449	30	40	BGEB	
Oc1ccccc1/C=N/c1ccc(F)c(F)c1	100037318	COUBGXKCKAYOFU-LZYBPNLTSA-N	233.217	3.421	30	40	BGEB	
C(=N\c1cnc2ccccc2c1)\c1ccncc1	104077016	BQFWFWWQALXGLD-YVLHZVERSA-N	233.274	3.380	30	40	BGEB	
C=CC[Sn](C)(C)CC=C	195752594	YTECIZWWLVNAFR-UHFFFAOYSA-N	230.927	3.067	30	40	BGEB	
N#C[C@@H]1C(=O)c2ccccc2[C@H]1c1ccccc1	1700917	JQITZNWYBYBXNR-LSDHHAIUSA-N	233.270	3.155	30	40	BGEB	
Cc1ccccc1/[N+]([O-])=C\c1ccccc1	5052470	CPQFNZRIXCKTNL-RVDMUPIBSA-N	211.264	3.256	30	40	BGEB	
Fc1ccc(N/N=C/c2ccccc2)c(F)c1	5161870	XWFWYLNOHKKDIK-CXUHLZMHSA-N	232.233	3.411	30	40	BGEB	
N#CCCCSc1ccc(C(F)(F)F)cn1	19847619	SXUNKTLUFDACLA-UHFFFAOYSA-N	246.257	3.496	30	40	BGEB	
C=CCOc1cc(C(=O)OC)cc2oc(C)cc12	72228368	AIHAZEOJUZXOMO-UHFFFAOYSA-N	246.262	3.093	30	40	BGEB	
C=C(Cl)CCc1cccc(OC(C)=O)c1	85650711	OTVLKPREPCFLQL-UHFFFAOYSA-N	224.687	3.297	30	40	BGEB	
Cc1ccc(C)c(C#CCO[C@H]2CCCCO2)c1	95633578	CBQRQLOTNUHWKO-INIZCTEOSA-N	244.334	3.198	30	40	BGEB	
CC(=O)c1ccc(/N=C/[C@H]2CCCCC2=O)cc1	100491493	CIDVWWGFLIWJFN-BVTUPMQUSA-N	243.306	3.351	30	40	BGEB	
Cc1ccccc1/N=C\c1ccccc1O	101479501	CSHNLQILGOBKMX-GDNBJRDFSA-N	211.264	3.451	30	40	BGEB	
CC1=CC(C)(C)N(C)c2ccc(C=NO)cc21	253485370	OCBHDVVZEFCRPY-UHFFFAOYSA-N	230.311	3.126	30	40	BGEB	
CC(C)=CC[N+](C)(C)CC#Cc1ccccc1	1898854	YINOQJNAIVJZJH-UHFFFAOYSA-N	228.359	3.081	30	40	BGEB	
N#CC1CCC(OCc2ccccc2)CC1	35636533	YPSGELVBFTTZTF-UHFFFAOYSA-N	215.296	3.286	30	40	BGEB	in-vitro
Cc1cccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)c1	95096078	WDODZKVZDBCOSZ-WDEREUQCSA-N	246.228	3.014	30	40	BGEB	
CC1(C)[C@]2(Br)CC[C@]1(C)/C(=N/O)C2	103708202	RRMULHGTPFIOQH-KUMVTMCRSA-N	246.148	3.180	30	40	BGEB	
Cc1cc(-n2cccc2C#N)ccc1Cl	223726017	SPCMDKAFFBVXNX-UHFFFAOYSA-N	216.671	3.311	30	40	BGEB	
C=CC[n+]1cccc2c3ccccc3ccc21	5004001	RHYUQOJHXZNCCR-UHFFFAOYSA-N	220.295	3.467	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccc(C)c(C)c1	95633633	ZQLSNQBCQVLOQM-HNNXBMFYSA-N	216.324	3.206	30	40	BGEB	
Cc1cc(C)nc(/N=C\c2ccccc2O)c1	104191816	MVOXRRKXSRYNDU-DHDCSXOGSA-N	226.279	3.155	30	40	BGEB	
CC(C)c1ccccc1-n1cccc1C#N	223734221	IVNXGXVJMXRGQM-UHFFFAOYSA-N	210.280	3.472	30	40	BGEB	
c1ccc(C2CCCC2)c(OC[C@@H]2CO2)c1	6095268	NGWPLKBZYFYPHG-LBPRGKRZSA-N	218.296	3.122	30	40	BGEB	in-vitro
N#Cc1ccc(Oc2ncnc3ccccc23)cc1	12895298	PIGMYSXKHMBGMN-UHFFFAOYSA-N	247.257	3.294	30	40	BGEB	
CC(C)[C@@H](C)Nc1cccc(F)c1C#N	35134951	RXJLDKHFLKFRLL-SECBINFHSA-N	206.264	3.154	30	40	BGEB	
N#Cc1ccc2c(c1)[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21	45027960	FFGXWHCQENRNHP-NMKXLXIOSA-N	205.260	3.111	30	40	BGEB	
Cc1ccccc1Oc1cnccc1C#N	135620876	MMUTWHLOCXGQDK-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
Cc1ccc(NC2(C#N)CCCC2)cc1	1683934	DJZRDYOTSBJLRT-UHFFFAOYSA-N	200.285	3.243	30	40	BGEB	
C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O	5132802	RKKPUBAAIGFXOG-YTXTXJHMSA-N	232.279	3.030	30	40	BGEB	biogenic,in-vitro
CC(C)C[C@H](C)COc1cccc(C#N)c1C#N	60073282	RVXXQNGCGNUKNF-LBPRGKRZSA-N	242.322	3.491	30	40	BGEB	
COc1ccc(/C=C/CCCCC=O)cc1	91252108	CUTJRZFOYOKUKV-FNORWQNLSA-N	218.296	3.468	30	40	BGEB	
O=[N+]([O-])c1cc(/C=N\c2ccccc2)ccc1O	104217346	YILSMUQWQWNQDW-ZROIWOOFSA-N	242.234	3.051	30	40	BGEB	
C/C=C/C(=O)c1ccccc1C(F)(F)F	232562237	DKFQEDQQEJMVGK-GORDUTHDSA-N	214.186	3.464	30	40	BGEB	
C(=N/Nc1ccncc1)\c1ccc2ccccc2n1	8617762	QROCOHBRYGCCIN-GZTJUZNOSA-N	248.289	3.076	30	40	BGEB	
N#Cc1ncc(C(F)(F)F)cc1-c1cccnc1	47212694	XQGQGYVZLBYMGM-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
COc1ccc(OC)c(C#CCC(C)C)c1	95632980	AEMUMMQXJQHVDA-UHFFFAOYSA-N	218.296	3.101	30	40	BGEB	
C#Cc1cc(Cl)c(F)cc1Br	604221544	JJHVBPNOYPDECW-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	1405429	POEJAIUPVHSEHM-UHFFFAOYSA-N	237.258	3.151	30	40	BGEB	
C=CC[C@H](O)c1ccc(C(F)(F)F)cc1	34455637	UNOFRSFHIUMSNW-JTQLQIEISA-N	216.202	3.315	30	40	BGEB	
CC[C@@H](C)CNc1ccc(F)c(C#N)c1	51635722	VLNVEXXMASJVEV-SECBINFHSA-N	206.264	3.155	30	40	BGEB	
N#CCCN1CCC(=Cc2ccccc2)CC1	84525641	YHXSHFMICNBZFU-UHFFFAOYSA-N	226.323	3.079	30	40	BGEB	
CC[C@@](C)(O)C#Cc1cc(Cl)ccc1C	95631719	QCZKTUJZXZGANS-CYBMUJFWSA-N	222.715	3.161	30	40	BGEB	
C=CCOc1ccc(Br)cc1OC	96543406	HNCHDNWZSJRFGQ-UHFFFAOYSA-N	243.100	3.023	30	40	BGEB	
Cc1ccc(N/C=C\C(=O)C(F)(F)F)c(C)c1	100311439	DYYPRWHLAFTXSZ-WAYWQWQTSA-N	243.228	3.360	30	40	BGEB	
C[C@H]1C[C@H]1[C@@H](NCC#N)c1ccc(Cl)cc1	195550426	RUELVKBUYXOLSS-BIMULSAOSA-N	234.730	3.150	30	40	BGEB	
N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1	65788	WEBZGRKSDMLPJO-WOJGMQOQSA-N	231.258	3.181	30	40	BGEB	
CCCCCC[C@H](C)[C@H](C#N)C(=O)OCC	1600462	HDLPOJMSYAOUAH-RYUDHWBXSA-N	225.332	3.296	30	40	BGEB	
CC/C=C(\C)[C@](C#N)(CC)C(=O)OC(C)C	1714009	USSAGRWOONMWRP-RUNBWSAHSA-N	223.316	3.214	30	40	BGEB	
N#Cc1cccc(NCc2cccs2)c1	19921990	WHJVPWJAEFMPTP-UHFFFAOYSA-N	214.293	3.232	30	40	BGEB	
Cc1cc(Cl)cc(C#N)c1OC(C)C	225286682	FOHPXRGSNOFHDG-UHFFFAOYSA-N	209.676	3.307	30	40	BGEB	
N#Cc1ccsc1Nc1ccccc1[N+](=O)[O-]	5582603	BGBMKHNXWAGHQD-UHFFFAOYSA-N	245.263	3.272	30	40	BGEB	in-vitro
CC(C)=C1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C	14450212	QGDQQZUIBMCIHH-XEGUGMAKSA-N	234.339	3.019	30	40	BGEB	biogenic
N#Cc1cccnc1N1CCC[C@@H]1C1CCCC1	44351030	ZDPOJDLEFWGYRZ-CQSZACIVSA-N	241.338	3.112	30	40	BGEB	
Cc1cccc(C(=O)/C=C/c2cccnc2)c1	44867596	JUZPLPRTSCWFFK-BQYQJAHWSA-N	223.275	3.286	30	40	BGEB	
C/C=C\C(F)(C(F)(F)F)C(F)(F)F	71790216	GEICRRKCIKMEFE-IHWYPQMZSA-N	210.092	3.395	30	40	BGEB	
N#CCCN1CC[C@H](CSc2ccccc2)C1	75964062	WVHHUIZEESVRPS-ZDUSSCGKSA-N	246.379	3.014	30	40	BGEB	
CCCCC[C@H](O)C#Cc1cc(F)cc(F)c1	95631895	QKRGFMGTBLUBBK-AWEZNQCLSA-N	238.277	3.258	30	40	BGEB	
N#Cc1ccccc1C(F)(F)C(F)(F)F	169798066	CEEACQSNZKAGMZ-UHFFFAOYSA-N	221.128	3.212	30	40	BGEB	
FC(F)=C(F)C(F)(F)C(F)(F)F	1847513	ZVJOQYFQSQJDDX-UHFFFAOYSA-N	200.028	3.262	30	40	BGEB	
C/C(=N\Oc1cccc(F)n1)c1ccc(F)cc1	5184404	FTSMPCWVGJNSTB-RQZCQDPDSA-N	248.232	3.163	30	40	BGEB	
C(=N/c1cnc2ccccc2c1)\c1ccncc1	18045525	BQFWFWWQALXGLD-LICLKQGHSA-N	233.274	3.380	30	40	BGEB	
N#C[C@H](C(=O)C1CCCC1)c1ccccc1	36930347	HAZKPNSNJYJYRZ-ZDUSSCGKSA-N	213.280	3.053	30	40	BGEB	in-vitro
N#Cc1c[nH]cc1-c1ccc2ccccc2n1	72207390	ACBBFPWZUORHJT-UHFFFAOYSA-N	219.247	3.102	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(OC(C)(C)C)cc1	95631424	IXJVZMWVWKOVEP-MRXNPFEDSA-N	246.350	3.376	30	40	BGEB	
COc1ccc(C#C[Si](C)(C)C)cc1F	197239915	UBLVRRIBENJYIU-UHFFFAOYSA-N	222.335	3.063	30	40	BGEB	
CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@H]1CC[C@]2(C)O	253390307	RHBOHEXDGUVIIY-LNSITVRQSA-N	234.339	3.019	30	40	BGEB	endogenous,in-man
CN(C)c1ccc(/C=N/c2cccc(C#N)c2)cc1	65763	AVTBLMWDKCDHKT-LDADJPATSA-N	249.317	3.375	30	40	BGEB	
Cc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c1C	6658088	OPJNPSXFIDQMJV-UHFFFAOYSA-N	245.713	3.201	30	40	BGEB	
C[C@](O)(C#Cc1ccccc1)c1cccs1	22018379	XAVUUALPVOOTLW-AWEZNQCLSA-N	228.316	3.007	30	40	BGEB	
C=CCOc1c(Cl)cc(Cl)cc1C(=O)O	1653871	VPUGVELDDVADPG-UHFFFAOYSA-N	247.077	3.256	30	40	BGEB	
CCOC(=O)[C@@H](C#N)c1cccc2ccccc12	2530058	KKTUFQSUPDWXSB-AWEZNQCLSA-N	239.274	3.010	30	40	BGEB	in-vitro
Cc1cccc2cc(C#N)c(SCC#N)nc12	5007335	WPRPGXZNPZZORT-UHFFFAOYSA-N	239.303	3.031	30	40	BGEB	
O=C(/C=C/c1cccc(F)c1)c1cccnc1	5128274	FPQZOOUHHNHJKX-VOTSOKGWSA-N	227.238	3.117	30	40	BGEB	
N#Cc1c(F)cccc1Sc1ccccn1	13227943	AKYNEJFEYYFJGU-UHFFFAOYSA-N	230.267	3.244	30	40	BGEB	
N#CCCc1ccc(Br)cc1F	42406774	OSOGZPYAXQRPJW-UHFFFAOYSA-N	228.064	3.044	30	40	BGEB	
[O-]/[N+](=C\c1ccc(F)cc1)c1ccccc1	62000809	GJTOMWKYUWVHDO-GDNBJRDFSA-N	215.227	3.087	30	40	BGEB	
Fc1nccc(C(F)(F)F)c1C(F)(F)F	66323375	WSWPEPLPDVBJGA-UHFFFAOYSA-N	233.086	3.258	30	40	BGEB	
O/N=C1\CCCOc2c1ccc1ccccc21	94992609	CQYKLBJGSIHAJI-FYWRMAATSA-N	227.263	3.191	30	40	BGEB	
CC/C=C(/CCC)[C@@](C)(C#N)C(=O)OCC	1716528	VEXXKTADPOUXLA-BIRHUZIMSA-N	223.316	3.216	30	40	BGEB	
C=C1C[C@]2(O)O[C@]3(C[C@@H]2C(C)C)[C@H](C)CC[C@H]13	5037479	QRMPRVXWPCLVNI-RYPNDVFKSA-N	236.355	3.112	30	40	BGEB	in-man
C=C(Cl)Cc1cc(OC)c(OC)c(OC)c1	43208810	XOJJJVGZPLUHCA-UHFFFAOYSA-N	242.702	3.007	30	40	BGEB	
CC/C(C)=N/N(C)C(=S)c1ccccc1	408722801	GNLNCXJDLDUXRT-JLHYYAGUSA-N	220.341	3.080	30	40	BGEB	
C=CCSc1nnc(SCC=C)s1	1603688	BYRUAQOKMKJTFU-UHFFFAOYSA-N	230.383	3.094	30	40	BGEB	
COc1ccccc1C#Cc1ccccc1	2245490	HEROGCSJFZNHHL-UHFFFAOYSA-N	208.260	3.095	30	40	BGEB	
C[C@H]1Cc2ccccc2N1C1=CC(=O)CCC1	3170400	MJXMNXXEJMQWDX-NSHDSACASA-N	227.307	3.075	30	40	BGEB	
N#CCCOc1cccc(Cl)c1Cl	19427095	AYKARCKBCMQDCT-UHFFFAOYSA-N	216.067	3.286	30	40	BGEB	
O/N=C/c1ccc(SC2CCCCC2)nc1	72225713	MQDALWPZQNYYMP-NTEUORMPSA-N	236.340	3.315	30	40	BGEB	
CCCCCCCCSCCOCCO	100071140	OPFRXVSGBZCPFM-UHFFFAOYSA-N	234.405	3.089	30	40	BGEB	
C=C(C)C1(C(=O)O)[C@@H]2CC[C@@H]1c1ccccc12	101037501	NLOZJNQTNWEEGC-CHWSQXEVSA-N	228.291	3.308	30	40	BGEB	
C=CCOc1c(Cl)cc(CO)cc1Cl	409119971	RMUQOEGHKVWKOI-UHFFFAOYSA-N	233.094	3.051	30	40	BGEB	
CCN(CC)c1ccc(-c2cc(C#N)on2)cc1	266237	IYRTWRIUPFWPDS-UHFFFAOYSA-N	241.294	3.059	30	40	BGEB	
C/N=C1/CC(SC)=C1c1ccc(F)cc1	5612763	OUYNBNGKSGXCAA-UVTDQMKNSA-N	221.300	3.374	30	40	BGEB	
N#CCCCOc1ccccc1Br	19433791	ZDSRGOVTHDLWBJ-UHFFFAOYSA-N	240.100	3.132	30	40	BGEB	in-vitro
C#CCN[C@H](C)c1ccc(-c2cccnc2)cc1	95985876	DIVVOKROGOCMLM-CYBMUJFWSA-N	236.318	3.032	30	40	BGEB	
O=C[C@H]1C[C@H]1c1c(Cl)cccc1Cl	96530085	NTZBVZGDXHSROZ-RNFRBKRXSA-N	215.079	3.296	30	40	BGEB	
CCCCCCCC[C@H](C(C)=O)C(=O)OC	100408930	LDLMUYNNJGCHEN-GFCCVEGCSA-N	228.332	3.115	30	40	BGEB	
CCCCCCCNCc1ccnn1C(F)F	256049585	AOFLICXLGZZROG-UHFFFAOYSA-N	245.317	3.338	30	40	BGEB	
Cc1csc(NC(=O)c2ccccc2)c1C#N	240837	VQBCPBHKSKKUDM-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
N#C[C@H](c1ccccc1)c1cccc(C(=O)O)c1	17021063	XLWVORUWUYSALI-CQSZACIVSA-N	237.258	3.040	30	40	BGEB	
N#Cc1ccccc1Oc1ccccc1C(=O)O	20080603	PEMGBOGQMDUJPS-UHFFFAOYSA-N	239.230	3.049	30	40	BGEB	
OC1(C#Cc2cc(F)cc(Cl)c2)CCCC1	95633331	FQPXXXDCPSDJEU-UHFFFAOYSA-N	238.689	3.136	30	40	BGEB	
COc1ccccc1[C@@H](C)SCC#N	96430218	LQIKXDSVMVWVDN-SECBINFHSA-N	207.298	3.013	30	40	BGEB	
Cn1c(CCCC#N)nc2cccc(Cl)c21	225297756	GCYPSCIASGSSHC-UHFFFAOYSA-N	233.702	3.073	30	40	BGEB	
N#Cc1cccn1-c1ccccc1Cl	38258729	VINXDBWDCXQORB-UHFFFAOYSA-N	202.644	3.002	30	40	BGEB	
Cc1cccc(C#CCO[C@@H]2CCCCO2)c1C	95632045	NCCWXIYPKBLVSZ-MRXNPFEDSA-N	244.334	3.198	30	40	BGEB	
C=C(C)c1cccc(Br)c1N	96034523	ADLVFEXJXVTDFR-UHFFFAOYSA-N	212.090	3.064	30	40	BGEB	
C=CCC[C@H](C)Nc1ccc([S@](C)=O)cc1	97113510	NZCOKQMXZYOBKV-MEDUHNTESA-N	237.368	3.191	30	40	BGEB	
C=CC[C@@H]1N[C@@H]2C[C@H](C)[C@@H]1c1ccccc12	100008554	WVEZEGUHXBTLMA-BSLXNSKLSA-N	213.324	3.399	30	40	BGEB	
O=C(/C=C(\O)C(F)(F)F)c1ccc(F)cc1	100428826	PMGOJTZMSSVFQR-UITAMQMPSA-N	234.148	3.013	30	40	BGEB	
O=C1/C(=C/c2ccccc2F)Nc2ccccc21	102442145	OZJCSHRFDBRFKT-ZROIWOOFSA-N	239.249	3.475	30	40	BGEB	
C=C(C)C(=O)Nc1ccc(C(F)(F)F)cc1	1387655	QBKXTWNGEJURPI-UHFFFAOYSA-N	229.201	3.220	30	40	BGEB	
CCCCCCCC[C@H]1OC[C@H](C)O1	1584047	AGNUIQKIUPCFET-RYUDHWBXSA-N	200.322	3.498	30	40	BGEB	endogenous,in-man
CC1=C(N2CCCCC2)CC(C)(C)CC1=O	1621772	OUCDCMKWSRAXRA-UHFFFAOYSA-N	221.344	3.135	30	40	BGEB	
C=C1C[C@@]2(C[C@@H](C(C)C)CC[C@H]2C)OC1=O	5706377	RCPRGCITNFDWOT-DYEKYZERSA-N	222.328	3.321	30	40	BGEB	
CN(C)/C=N\c1ccc2c3c(cccc13)CC2	17002777	ODULCNLUJFVAPL-YBEGLDIGSA-N	224.307	3.160	30	40	BGEB	
C=CCCC(=O)N1C[C@H](C)[C@@H]1c1ccccc1	96432163	FTFLBVZFZWFADL-SWLSCSKDSA-N	229.323	3.172	30	40	BGEB	
COc1ccc(C(=O)C=C(C)C)cc1C	129843041	ZHHKYSQEEGNPFN-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
COc1ccc(C)c2sc(NN=C(C)C)nc12	216876389	YCCRVMNLYFFCBT-UHFFFAOYSA-N	249.339	3.421	30	40	BGEB	
Cc1cc(/N=C/c2cccn2C)ccc1F	409101916	ZNIBISBREYHQAA-OQLLNIDSSA-N	216.259	3.223	30	40	BGEB	
Cc1cc(C)cc(/N=C/c2cccc(O)c2O)c1	47894	NNDPCBXVVWJLIC-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
N#CCc1nc2cc(C(F)(F)F)ccc2s1	84669	QBZYAWYXEIFDQV-UHFFFAOYSA-N	242.225	3.381	30	40	BGEB	in-vitro
C(=N/Nc1nncc2ccccc12)\c1ccccc1	4728579	SYXAITLZOCJTFH-MHWRWJLKSA-N	248.289	3.076	30	40	BGEB	
Oc1ccc(/C=N/C2CCCCC2)cc1	18178799	QFQZDVSWJYYDOD-GXDHUFHOSA-N	203.285	3.144	30	40	BGEB	
N#CCc1ccc(Cl)c(OC(F)(F)F)c1	39712945	KXNXYHHQHHZITA-UHFFFAOYSA-N	235.592	3.305	30	40	BGEB	
Cc1ccc2oc(N[C@H]3CCC[C@@H]3C#N)nc2c1	72312148	URJVOVDGPYEJDD-MNOVXSKESA-N	241.294	3.240	30	40	BGEB	
C=C[C@]12CCCC[C@H]1C/C(=C(/O)OC)C(=O)C2	104278699	LKKIRWFJCSZMQZ-QTVXEIPYSA-N	236.311	3.128	30	40	BGEB	
CC1(C)CCC([S@@](=O)CCCC#N)CC1	195577272	RFIQCZZRVQAZKK-HNNXBMFYSA-N	227.373	3.008	30	40	BGEB	
N#CC1(c2ccc(F)c(C(F)(F)F)c2)CC1	199545103	HXNMGSIOUAHYRU-UHFFFAOYSA-N	229.176	3.400	30	40	BGEB	
CCCCCC#CCC(OCC)OCC	39149662	OYMOWDHUHOFIJZ-UHFFFAOYSA-N	212.333	3.359	30	40	BGEB	
Cc1ccc(N/N=C\c2ccccc2O)cc1	68719677	POARKCPEOXGHQP-GDNBJRDFSA-N	226.279	3.147	30	40	BGEB	
C=C(C)COc1cc(C(=O)O)cc2oc(C)cc12	72228319	JZTHTIRSJQTIJP-UHFFFAOYSA-N	246.262	3.394	30	40	BGEB	
C#CCCN[C@@H](c1ccc(F)cc1)C1CCC1	89261576	XVKMCJUZKNDNGR-OAHLLOKOSA-N	231.314	3.280	30	40	BGEB	
C=CCN(CC=C)C(=O)c1ccc(Cl)cc1	3192078	MMNAYSKGXBNFPN-UHFFFAOYSA-N	235.714	3.154	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N\Nc1ccccc1	4744399	FTVOQPHLIRKGNE-UVTDQMKNSA-N	241.250	3.041	30	40	BGEB	
O=C1/C(=C/c2ccccc2O)Oc2ccccc21	14443221	TVCLXWLVYCIOMW-ZROIWOOFSA-N	238.242	3.008	30	40	BGEB	
Cc1ccccc1[C@H](C)Nc1ncccc1C#N	44298036	LNRKLBVJWILEQT-LBPRGKRZSA-N	237.306	3.435	30	40	BGEB	
N#CC(C#N)/N=N/c1ccc(Cl)cc1Cl	100435182	UHTVBJXMVOXSBD-CCEZHUSRSA-N	239.065	3.493	30	40	BGEB	
C=CCOc1ccc(/C=C/[N+](=O)[O-])cc1Cl	107882315	DMPJARBPSKYBPY-AATRIKPKSA-N	239.658	3.152	30	40	BGEB	
C=CCCC(=O)N1CC[C@H](c2ccsc2)C1	667646690	FGDXCQNDVHBALR-NSHDSACASA-N	235.352	3.030	30	40	BGEB	
C=CC[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1	710673305	DYFHPCNVSRNJIY-CYBMUJFWSA-N	243.322	3.302	30	40	BGEB	
CCCCCCCN1C(=O)C(=O)c2ccccc21	1793636	BMZZITFDWPXALB-UHFFFAOYSA-N	245.322	3.186	30	40	BGEB	
N#CCCCCCC(=O)c1cccc(F)c1	2392794	LVNLLRKWDHVKGA-UHFFFAOYSA-N	219.259	3.482	30	40	BGEB	
C[C@H](C#N)Sc1nc(-c2ccccc2)c[nH]1	27659885	GSKWTRIQQDKILZ-SECBINFHSA-N	229.308	3.081	30	40	BGEB	
CCOc1c(Cl)cc(Cl)cc1C#N	57331987	OSPNTOATJSRAIX-UHFFFAOYSA-N	216.067	3.264	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(Cl)c(C)c1	95631667	VGMYUXIWWOQNEZ-ZDUSSCGKSA-N	222.715	3.161	30	40	BGEB	
O/N=C1\CCSc2ccc(Cl)cc21	100126562	APSUJQIKHWGVBW-DHZHZOJOSA-N	213.689	3.014	30	40	BGEB	
COc1cccc(-c2ccc(C#N)cc2)c1OC	107499439	NTQWPDOOCKJAHJ-UHFFFAOYSA-N	239.274	3.242	30	40	BGEB	
N#Cc1ccc2sc(-c3ccccn3)nc2c1	1083812497	KMZINDVKUHKDHX-UHFFFAOYSA-N	237.287	3.230	30	40	BGEB	
N#C[C@H]1C(=O)c2ccccc2CC12CCCC2	207053	ACXBTIAOZQVLNL-ZDUSSCGKSA-N	225.291	3.126	30	40	BGEB	
N#CCCCCC(=O)c1ccc(Cl)nc1	2392727	XEJINAYBFOJRPJ-UHFFFAOYSA-N	222.675	3.002	30	40	BGEB	
N#CC1(C#N)C=C(c2ccccc2)c2ccccc21	3848283	XLZHGCNGVYSFKE-UHFFFAOYSA-N	242.281	3.417	30	40	BGEB	biogenic
N#Cc1ccccc1NC(=O)Oc1ccccc1	8156628	CXDXUTSZAOWQCD-UHFFFAOYSA-N	238.246	3.169	30	40	BGEB	
CC[C@](C)(NCCCCC#N)c1nccs1	72683286	HSZQKGSFGHMWHG-LBPRGKRZSA-N	237.372	3.052	30	40	BGEB	
CCS[C@H]1CC[C@@H](N(C)CCCCC#N)C1	76071016	LCOHTCUFVNBJCL-OLZOCXBDSA-N	240.416	3.286	30	40	BGEB	
C=CCCc1csc([C@H]2CCCO2)n1	90065631	QGVOUJSLLLPPSZ-SNVBAGLBSA-N	209.314	3.113	30	40	BGEB	
C[C@H](O)c1cccc(N/C=C2/CCCCC2=O)c1	409108515	UVGUSMBMXOVDFF-KBICQTFXSA-N	245.322	3.179	30	40	BGEB	
Cc1cc(C)c(CS)c(C)c1CS	56939	FDLRLJPEBZYMMO-UHFFFAOYSA-N	212.383	3.471	30	40	BGEB	
CC(C)(C)C(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1	347862	SWVNSDLIZQFPPN-WDEREUQCSA-N	238.714	3.395	30	40	BGEB	
ON=C1[C@H]2CCC[C@@H]1Cc1ccccc1C2	12377418	HWNVFTFKBBIQOO-BETUJISGSA-N	215.296	3.032	30	40	BGEB	
Cc1cc(N=[N+]=[N-])nc(N=[N+]=[N-])c1C#N	15079656	RWEJUNFWIFICHJ-UHFFFAOYSA-N	200.165	3.145	30	40	BGEB	
Cc1nc(C#N)c(NCc2ccccc2Cl)o1	26458830	KXUKDOGJQQAYIJ-UHFFFAOYSA-N	247.685	3.120	30	40	BGEB	
COc1cc(OC)cc(C2(C#N)CCCC2)c1	90525733	XOKSFPBKNABGTF-UHFFFAOYSA-N	231.295	3.039	30	40	BGEB	
O/N=C\c1ccc(-c2nc3ccccc3s2)o1	100987494	PDWPGABNLBUDMD-QPEQYQDCSA-N	244.275	3.364	30	40	BGEB	
COc1cccc(C(=O)/C=C/c2ccc(C)o2)c1	34069400	HCZXJFKKXWBNCS-CMDGGOBGSA-N	242.274	3.493	30	40	BGEB	
Cc1nc(Sc2ccccc2)ccc1/C=N/O	72224214	HSDAZFYSDVYRGV-NTEUORMPSA-N	244.319	3.349	30	40	BGEB	
CC(C)CCCCCCOC(=O)CCS	95863260	VOMFBILPYQAPBT-UHFFFAOYSA-N	232.389	3.456	30	40	BGEB	
F/C(=C(/F)C(F)(F)F)[C@H](F)C(F)F	97949825	PXHPMSUXBSIIAN-ADPODHCWSA-N	214.055	3.303	30	40	BGEB	
C=C1C[C@H](C)O[C@@H](c2ccc(O)cc2)C1	518776	HAROUZPXOIBJNA-GXFFZTMASA-N	204.269	3.188	30	40	BGEB	biogenic
CCCC/C=C(/C)[C@@](C)(C#N)C(=O)OCC	1716605	GTYSZWUAVJLVDC-PRWOLLLXSA-N	223.316	3.216	30	40	BGEB	
C[C@H]1CN/C(=N\c2ccc(Cl)cc2)S1	3426670	WBCHBCZAMXRRNH-ZETCQYMHSA-N	226.732	3.052	30	40	BGEB	in-vitro
Clc1ccccc1N/N=C/c1ccncc1	4419302	ZIUIGUFENZGXIQ-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
N#C[C@]1(c2ccccc2)N=N[C@H]2CCCC[C@H]21	5081664	TYNSGSXOSWYHOS-HZSPNIEDSA-N	225.295	3.430	30	40	BGEB	
CN(/C=C1\CCCCC1=O)c1ccccc1	6371783	XOEQGJMQQDRXCB-VAWYXSNFSA-N	215.296	3.150	30	40	BGEB	
C[C@@H](C=O)c1cccc(C(F)(F)F)c1	84192481	DBJPVJBJDHJXEC-ZETCQYMHSA-N	202.175	3.008	30	40	BGEB	in-vitro
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(F)cc1	95632470	OGATVVRSGDWOEY-SWLSCSKDSA-N	234.314	3.364	30	40	BGEB	
C=CCNc1ncnc2c1[nH]c1ccc(C)cc12	4301884	HMKHTZJLQYRQSJ-UHFFFAOYSA-N	238.294	3.017	30	40	BGEB	
CC1(C)CCN(Cc2ccccc2)[C@@H]1CC#N	4338064	UGBCOCYTKGKWNQ-CQSZACIVSA-N	228.339	3.201	30	40	BGEB	
[O-]/[N+](=C\c1ccccc1)Cc1cccc(Cl)c1	12959478	SKRZGBRJBSDFFB-YBEGLDIGSA-N	245.709	3.469	30	40	BGEB	
N#CCCN(Cc1ccco1)[C@@H]1C=CCCC1	78993197	JHJUWBPYEIYWCC-CYBMUJFWSA-N	230.311	3.104	30	40	BGEB	
C=C(C)CN[C@H](C[C@H]1CCOC1)c1ccccc1	96492223	IDGQVLZDIUNRCE-GDBMZVCRSA-N	245.366	3.320	30	40	BGEB	
CCC(CC)C(=O)c1cccc(C#N)c1	308797523	IMCNPFNOPOCWJH-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
CCN(/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C)CC	4267067	IUPFRAHKPNPJPI-LWTATFELSA-N	235.371	3.237	30	40	BGEB	
N#C[C@@H](NCc1ccccc1)c1ccccc1	19986806	WSYPYLRSDUWYDD-OAHLLOKOSA-N	222.291	3.041	30	40	BGEB	
N#Cc1nc(C(F)(F)F)ccc1-c1ccncc1	47217416	OBLPVXXAQNWAQW-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
C=C(Cl)CN[C@@H]1CCc2ccccc21	96085712	VMSMHLATUDKJLI-GFCCVEGCSA-N	207.704	3.016	30	40	BGEB	in-vitro
C=C(Cl)CSCC(=O)Nc1ccccc1	225691553	CIWJTAMSNJAXKG-UHFFFAOYSA-N	241.743	3.111	30	40	BGEB	
COc1cc(/C=N/c2ccc(F)cc2)ccc1O	65042	BCSOINIYICHNIF-CXUHLZMHSA-N	245.253	3.291	30	40	BGEB	
C=C(Br)Cc1cccc(C)c1	2567504	MXCFJFSCNHKZJW-UHFFFAOYSA-N	211.102	3.446	30	40	BGEB	
COc1ccccc1C/N=C/c1ccccc1O	5288063	INNJOSVHECJPRM-MHWRWJLKSA-N	241.290	3.020	30	40	BGEB	
Cc1ccccc1COc1ccc(/C=N\O)cc1	62153253	KIXGTFZBPWIGQX-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
CC[C@@H]1CCCC[C@@H]1N(C)c1ccc(C#N)cn1	84735472	QAEMIAWMVSNQFO-KGLIPLIRSA-N	243.354	3.358	30	40	BGEB	
C=CCC/C=C\C1CCC(C2CCC(c3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CC2)CC1	97366917	IZEQTIDSLNVWQW-UHFFFAOYSA-N	500.620	9.521	30	40	BGEB	
CC(C)(C)C(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1	347864	SWVNSDLIZQFPPN-QWRGUYRKSA-N	238.714	3.395	30	40	BGEB	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC(=O)C=C3CC[C@@H]2C1	1608973	FZBFFQIUPYHEAP-CZPYZCIJSA-N	246.350	3.307	30	40	BGEB	
N#Cc1ccc(/C=C\C(=O)c2ccccc2)cc1	5201716	CAHMJFODGBXCBM-KHPPLWFESA-N	233.270	3.454	30	40	BGEB	
CCCC/C(=N\O)c1cc(Cl)ccc1O	16637457	QJCKFPQAAZVLGQ-JLHYYAGUSA-N	227.691	3.414	30	40	BGEB	
C#CCCCOc1cccc2ccc(C)nc12	95452236	YISPWHJFXOZLRM-UHFFFAOYSA-N	225.291	3.335	30	40	BGEB	
CC[C@H](C)c1ccc(NC(=O)CC#N)cc1	3290325	DIGDCLRLKVCRCT-JTQLQIEISA-N	216.284	3.052	30	40	BGEB	in-vitro
CCn1c(C#N)cc(N)c1Oc1ccccc1C	225879109	YHKFQQORGWTJBJ-UHFFFAOYSA-N	241.294	3.063	30	40	BGEB	
Cc1ccc(C)n1Cc1ccccc1C#N	226032480	ZZPNUMUXVGDTSE-UHFFFAOYSA-N	210.280	3.025	30	40	BGEB	
C=CCC[C@H](O)CN1[C@H]2CC[C@H]1c1ccccc12	268514467	DCILLNWANKYQPL-RCBQFDQVSA-N	243.350	3.205	30	40	BGEB	
Clc1ccc(/C=N/NC2=NCCCCC2)cc1	3206536	MINGBNXXDAPWFQ-MHWRWJLKSA-N	249.745	3.236	30	40	BGEB	
O/N=C1\CCCc2ccc3ccccc3c21	17729027	SDIRBBSTNSKHQL-FYWRMAATSA-N	211.264	3.354	30	40	BGEB	
N#CCCCOc1ccccc1C(F)(F)F	19512276	WVJUMXCZILELHD-UHFFFAOYSA-N	229.201	3.388	30	40	BGEB	
C=CCNc1ncc(C(F)(F)F)cc1Cl	20246836	DSLCJFVLPZHUPD-UHFFFAOYSA-N	236.624	3.352	30	40	BGEB	in-vitro
CN(c1ccc(C#N)cn1)[C@H]1CCc2ccccc21	57516945	OJAHLFSTBXRPCS-HNNXBMFYSA-N	249.317	3.077	30	40	BGEB	
N#CC1(c2ccc(O)cc2)CCCCC1	80340743	MXDUNEZULWZDPP-UHFFFAOYSA-N	201.269	3.118	30	40	BGEB	
C[C@@H](N/C=C1/CCCCC1=O)[C@@H]1C[C@H]2CC[C@H]1C2	107465170	XXNRRSHGEMMAGO-SCGNVWOUSA-N	247.382	3.428	30	40	BGEB	
C=CCn1c(C)cc(-c2csc(NC)n2)c1C	3358216	MGQQQJKEVSUSJX-UHFFFAOYSA-N	247.367	3.456	30	40	BGEB	
C#Cc1cccc(NC(=O)Cc2ccc(C)cc2)c1	12776885	XWPMNTIPGZTVSC-UHFFFAOYSA-N	249.313	3.158	30	40	BGEB	
N#CCCc1cc(Cl)ccc1OC(F)F	78406386	KYLFWFFAEPEPNO-UHFFFAOYSA-N	231.629	3.398	30	40	BGEB	
CO[C@@H](CC=O)C[C@H](C)CC(C)(C)C	1693470	BRXQMVFROPUYQR-QWRGUYRKSA-N	200.322	3.053	30	40	BGEB	
C=CCOc1ccc(CCC)cc1OC	5714736	SDWLEHZPQKECRU-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1	13144621	CAHMJFODGBXCBM-ZHACJKMWSA-N	233.270	3.454	30	40	BGEB	
N#Cc1cccnc1NC1CCCCCC1	37387343	QAGMFQFWFRWJDH-UHFFFAOYSA-N	215.300	3.088	30	40	BGEB	
O/N=C(\Cl)c1c(Cl)cccc1Cl	100022021	LXWQVTNZUIURFE-XFFZJAGNSA-N	224.474	3.368	30	40	BGEB	in-vitro
Cc1ccc(N/C=C2/CCC[C@H](C)C2=O)c(O)c1	101528667	ORUYRIQCPLKMBL-AWPPVZKDSA-N	245.322	3.386	30	40	BGEB	
COc1ccc(Cl)cc1C(=O)C=C(C)C	169155121	SBZUNZFABDBVRF-UHFFFAOYSA-N	224.687	3.498	30	40	BGEB	
O=C(C#Cc1ccccc1)CCc1ccccc1	196142494	HMIXVIDJGSYUMU-UHFFFAOYSA-N	234.298	3.240	30	40	BGEB	
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@H](C)CC[C@H]13	257525085	QRMPRVXWPCLVNI-ARILJUKYSA-N	236.355	3.112	30	40	BGEB	endogenous,in-man
C#Cc1ccc(Cc2ccc(C#N)cc2)cc1	2379202	YEJNTCNBUKIRAP-UHFFFAOYSA-N	217.271	3.130	30	40	BGEB	
CCCCCCCC(=O)NCc1ccco1	2765396	WPISAHLWXOZUGX-UHFFFAOYSA-N	223.316	3.256	30	40	BGEB	
C=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H](C#N)C1	5725967	NDKLWVHUQFDPGB-KYOSRNDESA-N	229.323	3.408	30	40	BGEB	
O/N=C(\c1ccccc1)c1cc(Cl)ccc1O	6884766	OMPLYQXUVONCER-FYWRMAATSA-N	247.681	3.272	30	40	BGEB	
Oc1ccccc1/C=N\Cc1ccccc1	18098281	LPSMMAHYAIVSQW-PTNGSMBKSA-N	211.264	3.011	30	40	BGEB	
Nc1cccc(C#Cc2ccc(Cl)cc2)c1	37653980	QZHFCUQKCPUEBZ-UHFFFAOYSA-N	227.694	3.322	30	40	BGEB	
C=CCOc1c(F)cc(Br)cc1F	96543411	HGYUVUITSVPRGC-UHFFFAOYSA-N	249.054	3.292	30	40	BGEB	
CC1(C)[C@H]2/C(=C\O)C(=O)[C@@H]1C[C@@H]2c1ccccc1	104086677	WULVJHNCNXUPQP-CYLQONJESA-N	242.318	3.457	30	40	BGEB	
N#Cc1cc(OCc2ccc(F)cc2)ccc1F	953069034	FUAWFGSXZKVBTL-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
N#Cc1ccccc1/N=C/c1ccc(O)cc1	96261	SSAXQQGCLWNPFB-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
N#CCOc1ccc(Cl)cc1Br	11834453	XANRULWSKRQLQG-UHFFFAOYSA-N	246.491	3.005	30	40	BGEB	
O/N=C1/C[C@@H](c2ccccc2)c2ccsc21	22996412	ABBGZYDQYWORFI-CDZMIXDFSA-N	229.304	3.462	30	40	BGEB	
CN(C)/C=C/C(=O)c1cc2cc(Cl)ccc2o1	97463389	LNNMAAYZKCEYDE-AATRIKPKSA-N	249.697	3.344	30	40	BGEB	
O/N=C(\Cl)c1ccc(Cl)c(Cl)c1	100237387	MXDNXOIXXBQUEZ-XFFZJAGNSA-N	224.474	3.368	30	40	BGEB	in-vitro
O=C(O)CCCC1=C2CCC(=O)C=C2CCC1	1600351	POCYNNNWQCGAAY-UHFFFAOYSA-N	234.295	3.011	30	40	BGEB	
Cc1ccccc1-n1ccnc1S[C@@H](C)C#N	40024315	LVNPBYUGAJBKEW-NSHDSACASA-N	243.335	3.185	30	40	BGEB	
CC[C@@]1(C)CCCN(CCCCC#N)C1	75999057	IGXYJDWENBTVNB-ZDUSSCGKSA-N	208.349	3.192	30	40	BGEB	
O=C[C@@H]1CC[C@@H](c2ccc3ccccc3c2)O1	1612716	QKXMIVPXNIXTPG-GJZGRUSLSA-N	226.275	3.259	30	40	BGEB	
CC(C)CCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1	1734133	TVLNYAGQUSLRJJ-UKRRQHHQSA-N	248.322	3.106	30	40	BGEB	
Cc1cc(C#N)c(C)n1-c1ccc(F)cc1	32012912	INYORIDYAGOCDT-UHFFFAOYSA-N	214.243	3.105	30	40	BGEB	
C/C=C/C(=O)c1cc(OC)ccc1Cl	307084445	LKTDSMNRUUCVGP-ONEGZZNKSA-N	210.660	3.107	30	40	BGEB	
C#C[C@H](NC(C)(C)CC(C)(C)C)C(C)C	1693487	AHHSESSZUYVNQG-LBPRGKRZSA-N	209.377	3.449	30	40	BGEB	
C=CCOc1ccc(CN[C@@H](C)CC)cc1OC	6541826	QBYKPOTYFPCBRW-LBPRGKRZSA-N	249.354	3.148	30	40	BGEB	
Cc1ccc([C@@H](C#N)N2CCCCCC2)cc1	38086189	XBASMRONVHKGAE-OAHLLOKOSA-N	228.339	3.436	30	40	BGEB	
Cc1cc(C#N)cnc1SC(C)(C)C	72222812	MLRKSDUXITYUSN-UHFFFAOYSA-N	206.314	3.152	30	40	BGEB	
C=CCNCc1cc(C)ccc1OCCC	95094938	UGKGEZIIJJDKEW-UHFFFAOYSA-N	219.328	3.059	30	40	BGEB	
C=CCCCCCC[C@@H](CCC(=O)O)C(=O)O	31163542	VQHQSUSDPCTSEX-NSHDSACASA-N	242.315	3.079	30	40	BGEB	biogenic,in-vitro
CN(C)[C@H](C#N)c1cc(Cl)ccc1Cl	34936201	AARSOCYAXYEMJB-SNVBAGLBSA-N	229.110	3.120	30	40	BGEB	
Cc1ccccc1/C=C/C(=O)c1ccco1	46085284	RXAJARIUWSXYSZ-CMDGGOBGSA-N	212.248	3.484	30	40	BGEB	
C=CCCc1csc([C@@H](C)OCC)n1	90065606	PPNLWQDWYCYAEB-SECBINFHSA-N	211.330	3.359	30	40	BGEB	
Cc1ccc2c(c1)c1c(n2C)/C(=N\O)CCC1	104316048	USFUSUYDNSPBCQ-QINSGFPZSA-N	228.295	3.001	30	40	BGEB	
CC[C@]1(C)CCCN(C[C@@H](C#N)CCC#N)CC1	110671298	MDUQCWOWADQALL-HUUCEWRRSA-N	247.386	3.332	30	40	BGEB	
C#CCOC(=O)c1ccc2c(c1)-c1ccccc1C2	216773172	HMVZQVJJMWGHIZ-UHFFFAOYSA-N	248.281	3.048	30	40	BGEB	
C=C1OC(=O)O[C@]1(C)CCc1ccccc1	112596	ZMZKNLCDEJNCMA-CYBMUJFWSA-N	218.252	3.058	30	40	BGEB	
C=C1C[C@H](C)O[C@@H](c2ccc(OC)cc2)C1	519447	BSXHLCJSJGZNFC-SMDDNHRTSA-N	218.296	3.491	30	40	BGEB	
N#C[C@@H](CNC1CCCCC1)c1ccccc1	1689102	YGSWGIPMLCTTNY-AWEZNQCLSA-N	228.339	3.216	30	40	BGEB	
C=C(C)CN(CC)C(=O)Nc1ccc(F)cc1	58272254	ZUSZDZDCFAHGCG-UHFFFAOYSA-N	236.290	3.256	30	40	BGEB	
O=C1CCC/C1=C/Nc1ccc(F)c(F)c1	409181335	BLZPJWCBMGWQAK-FPLPWBNLSA-N	223.222	3.014	30	40	BGEB	
CC1=C2C(=O)CCCC2=Nc2ccccc2N1	96411547	TXBVCNSAVJODKO-UHFFFAOYSA-N	226.279	3.212	30	40	BGEB	
CC(C)=CCC[C@H](C)C1=C(O)C(=O)C(C)=CC1=O	102962212	JZXORCGMYQZBBQ-JTQLQIEISA-N	248.322	3.279	30	40	BGEB	
N#Cc1ccccc1C(=O)Cc1cccs1	309178010	AGCKXQMTJJISJT-UHFFFAOYSA-N	227.288	3.045	30	40	BGEB	
C=CCOc1ccc(CN[C@@H](C)CC)cc1	6541830	QVLOENKJVVMTFY-LBPRGKRZSA-N	219.328	3.140	30	40	BGEB	
N#CCc1ccc(OC2CCCC2)cc1	17043732	OTSUPDZCBFEDDK-UHFFFAOYSA-N	201.269	3.074	30	40	BGEB	
Cc1ccc(C#CC2(O)CCCCC2)cc1C	95633590	XIXGORHOEJGGQJ-UHFFFAOYSA-N	228.335	3.350	30	40	BGEB	
C=CCn1c(=N)sc2cc(SC)ccc21	100968567	LDJNKGQMUPYZRT-UHFFFAOYSA-N	236.365	3.090	30	40	BGEB	
CCOC(=O)/N=C1\C[C@@H]2CC[C@]1(C)C2(C)C	102315621	MGYUDYLQOPHWNT-RDXAAIIQSA-N	223.316	3.430	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(O)c(O)c2)cc1	46056	YKQTYSAWAINHDQ-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
C=CC[C@@H]1C2=Cc3ccccc3C[C@H]2C[N+]1(C)C	1322327	QEKZATWGRSVZMZ-DOTOQJQBSA-N	240.370	3.277	30	40	BGEB	
CCCCc1ccc(C2=CC(=O)C=CC2=O)cc1	2424324	ADAKHPZSQYIATR-UHFFFAOYSA-N	240.302	3.121	30	40	BGEB	biogenic
CC(C)=NNc1cc(Cl)ccc1[N+](=O)[O-]	16138682	HYFLFPSYLFSOJY-UHFFFAOYSA-N	227.651	3.056	30	40	BGEB	
C=C(C(=O)OC1CCCC1)C1CCCC1	78503934	RLPZFUZZRUHPCF-UHFFFAOYSA-N	208.301	3.219	30	40	BGEB	
C=C(C)C(=O)c1cc(C)c(OC)c(C)c1	83985339	WQMKHHNWZFGLOO-UHFFFAOYSA-N	204.269	3.071	30	40	BGEB	
C[C@@H]1CC(Nc2ccc(F)cc2C#N)C[C@@H](C)O1	89527370	VWKUAMJGPYYNQO-NXEZZACHSA-N	248.301	3.065	30	40	BGEB	
O/N=C1/CCCCC[C@@H]1NC1CCCCC1	100932113	YZBLJVSUVMPVDL-AHAXBBEGSA-N	224.348	3.072	30	40	BGEB	
O=C[C@H]1CC[C@H](c2ccc3ccccc3c2)O1	1612717	QKXMIVPXNIXTPG-HUUCEWRRSA-N	226.275	3.259	30	40	BGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccco1	5186787	GTSDUGSLGONLDI-HWKANZROSA-N	249.247	3.145	30	40	BGEB	
C=CCSc1nc2cc(OCC)ccc2n1C	5285487	GXMJKJGMEJATKW-UHFFFAOYSA-N	248.351	3.250	30	40	BGEB	
O=C(/C=C\c1ccc(F)cc1)c1cccnc1	33376623	KXDCGTMKWLNPTQ-YVMONPNESA-N	227.238	3.117	30	40	BGEB	
N#Cc1ccc(OC2CCCC2)cc1F	87543616	BLPBDKNJNVGNTH-UHFFFAOYSA-N	205.232	3.019	30	40	BGEB	
Cc1ncsc1/C=C/C(=O)c1ccc(F)cc1	96429857	KOYCWTXFFIBCCE-VOTSOKGWSA-N	247.294	3.487	30	40	BGEB	
Cc1ccc(Nc2ccncc2C#N)cc1	259672508	IVPJNMDCQUSMDO-UHFFFAOYSA-N	209.252	3.005	30	40	BGEB	
C#CC[C@@](C)(O)c1ccc(Cl)c(Cl)c1	307349731	HASZMYVFHVFKHL-LLVKDONJSA-N	229.106	3.224	30	40	BGEB	
N#Cc1c(=S)c2ccncc2n2ccccc12	497140	KXHXTRQNPRXIJH-UHFFFAOYSA-N	237.287	3.089	30	40	BGEB	
N#Cc1cccc(/C=C2/Cc3ccccc3C2=O)c1	1624877	GLPQIJJBNHBFCN-DHDCSXOGSA-N	245.281	3.381	30	40	BGEB	
Cc1sc(-n2cccc2)c(C#N)c1C	6750386	CGKOKTPVYFIDPW-UHFFFAOYSA-N	202.282	3.027	30	40	BGEB	
CC(=O)c1cccc(/N=C\c2ccccc2O)c1	18107353	JFQORNWAPCFEIV-YBEGLDIGSA-N	239.274	3.345	30	40	BGEB	
CCC(CC)Nc1cccc(F)c1C#N	35133946	LTBZPAPWFXNAMC-UHFFFAOYSA-N	206.264	3.298	30	40	BGEB	
N#Cc1ccc(-c2sccc2C=O)cc1	71789047	ZCPXAGVEVGSWJU-UHFFFAOYSA-N	213.261	3.099	30	40	BGEB	
C[C@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632819	PCGOFSQSJBXALH-ZDUSSCGKSA-N	222.287	3.086	30	40	BGEB	
CCc1c(Br)cc(C#N)n1C1CC1	225305820	NIEJMNHEBYEULE-UHFFFAOYSA-N	239.116	3.020	30	40	BGEB	
CC[C@H](C)n1nc(C2CCCCC2)c(C#N)c1N	225832821	WFJNRFLQKROYAL-JTQLQIEISA-N	246.358	3.356	30	40	BGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\N1CCCCC1	13405943	CEZIPIPZKBOEKO-MTIFYJIQSA-N	247.382	3.381	30	40	BGEB	
C=C(Br)Cc1ccc(OC)cc1	15441286	UTFNFJGDWNXZAW-UHFFFAOYSA-N	227.101	3.146	30	40	BGEB	
C#Cc1cccc(NCc2cccs2)c1	19876834	ODIYJJXDOWTSEO-UHFFFAOYSA-N	213.305	3.342	30	40	BGEB	in-vitro
CCC(CC)(CC)Sc1ccc(C#N)nn1	225465846	XINNEZZLPXCEQM-UHFFFAOYSA-N	235.356	3.409	30	40	BGEB	
Cc1ccc(Oc2ccc(C#N)cn2)cc1C	19502624	XHYKFVBOUIMVSC-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
Cc1c(C#N)c(N)n([C@@H](C)c2ccccc2)c1C	34071176	RFMPKXIVILASJR-LBPRGKRZSA-N	239.322	3.168	30	40	BGEB	
C[C@@H]1CC(=O)C2=CNc3ccccc3N=C2C1	100846724	NJDWDMAMSJGWPB-VIFPVBQESA-N	226.279	3.068	30	40	BGEB	
Fc1ccc(/N=C/c2cccnc2)c(F)c1	101253484	NLMYGVCXUOPBHE-LZYBPNLTSA-N	218.206	3.110	30	40	BGEB	
C=CCC[C@@H](C)Nc1cccc(N(C)C(C)=O)c1	195561774	BBTWGONOHULSOM-GFCCVEGCSA-N	246.354	3.436	30	40	BGEB	
O/N=C(\Cl)c1cc(Cl)ccc1Cl	228913808	VVRBHQNGPFMJEZ-XFFZJAGNSA-N	224.474	3.368	30	40	BGEB	
C=C(C)c1cnc(-c2ncccc2F)nc1Cl	575444819	SZYXGGNBSOVSHH-UHFFFAOYSA-N	249.676	3.364	30	40	BGEB	
C[C@H]1CCC(=O)/C(=C/c2ccccc2)C1	39271217	ZQGNKNYBPLSFHO-CDDSVFCYSA-N	200.281	3.459	30	40	BGEB	
CCCCCCCC/C(=C/CC(=O)O)C(=O)O	72320176	NIXDINZDFZJZHG-LUAWRHEFSA-N	242.315	3.223	30	40	BGEB	biogenic,in-vitro
C[C@](O)(C#Cc1cccc(F)c1)c1ccccc1	95632452	XQSMPHWJTAVMEM-INIZCTEOSA-N	240.277	3.085	30	40	BGEB	
CC(C)COc1c(Cl)cc(F)cc1C#N	225285309	AEKMKIWSARTONW-UHFFFAOYSA-N	227.666	3.386	30	40	BGEB	
CCOCCC(F)(F)C(F)(F)C(F)(F)F	1565659623	GGFHTDGEQQBYOM-UHFFFAOYSA-N	242.134	3.246	30	40	BGEB	
CCCCCC1=CC(=O)C1(Cl)Cl	1647302	ZBKIZLWSUASELA-UHFFFAOYSA-N	207.100	3.250	30	40	BGEB	
N/N=C/c1cc2ccccc2c2ccccc12	1722283	XZZCPHNDVSXXST-LICLKQGHSA-N	220.275	3.286	30	40	BGEB	
O=C1/C(=C/c2ccc(O)cc2)Cc2ccccc21	6340202	DRPPCEHRGYFXHN-UKTHLTGXSA-N	236.270	3.215	30	40	BGEB	
Cc1c(-c2cccs2)oc(N)c(C#N)c1=S	16249027	RKOFFINVFFIHHU-UHFFFAOYSA-N	248.332	3.500	30	40	BGEB	
N#CCCCCN1CCC[C@@H]2CCCC[C@H]21	42224851	TTWUGUSFOXLGFD-UONOGXRCSA-N	220.360	3.335	30	40	BGEB	
C=C(Cl)CN(C(C)=O)[C@H]1CCc2ccccc21	69666015	HFKIYCHESPHHPC-AWEZNQCLSA-N	249.741	3.275	30	40	BGEB	
Cc1cc(N(C)c2ccccc2)ncc1C#N	72223335	KQZQYPSZPJCZJH-UHFFFAOYSA-N	223.279	3.030	30	40	BGEB	
C=C(C)C(=O)c1cccc(C(F)(F)F)c1	86022188	QINBRWVGFMOWIM-UHFFFAOYSA-N	214.186	3.464	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(F)cc1	95632484	JEEXPGYSJRTAOE-CQSZACIVSA-N	220.287	3.118	30	40	BGEB	
N#CCCCCCOc1cccc(F)c1F	95733868	NNEJKUALXPNQLC-UHFFFAOYSA-N	225.238	3.428	30	40	BGEB	
N#Cc1ccc(Cn2ccc(-c3ccco3)n2)cc1	216690952	YORVRBCWHAHBHK-UHFFFAOYSA-N	249.273	3.063	30	40	BGEB	
C=CCCC(=O)c1ccc(C(=O)OCC)s1	309231230	XMRWMHWVWUMJCF-UHFFFAOYSA-N	238.308	3.074	30	40	BGEB	
CN/C=C(\C(=O)c1ccccc1)c1ccccc1	4262700	SJXLODDPJGSODB-QINSGFPZSA-N	237.302	3.130	30	40	BGEB	
Clc1ccccc1N/N=C/c1ccccn1	6674204	UCPMMMANZROVFT-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
CCO/N=C1\C(O)=Nc2ccc(C(C)C)cc21	17696025	HFBZUTLMHVTMSK-UHFFFAOYSA-N	232.283	3.152	30	40	BGEB	
C/C=C/C(=O)c1ccc(Cl)c(OC)c1	234821909	IHSLCZCYQQNCDL-ONEGZZNKSA-N	210.660	3.107	30	40	BGEB	
CC(C)[C@H](CC#N)[C@H]1CCOC(C)(C)C1	489183	PQCHBGINYHWQQO-RYUDHWBXSA-N	209.333	3.377	30	40	BGEB	biogenic
Oc1ccccc1/C=N/Nc1ccc(Cl)cc1	4647127	WGALJUGSRQATOD-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
C=C1[C@H]2CC[C@H](C2)[C@@H]1OC(=O)c1ccccc1	6158386	CHSDHLQESNINLW-BFHYXJOUSA-N	228.291	3.198	30	40	BGEB	
O=C(/C=C/c1cccnc1)c1cccc(F)c1	12537415	LFKOYBGLZGPVGX-VOTSOKGWSA-N	227.238	3.117	30	40	BGEB	
CCCC/N=C/c1cc2cc(C)ccc2[nH]c1=O	13750504	DAPLKORZWILGLI-MHWRWJLKSA-N	242.322	3.056	30	40	BGEB	
Cc1c(-c2ccccc2)oc(N)c(C#N)c1=S	16249025	SRNAAHOWJRMCRB-UHFFFAOYSA-N	242.303	3.438	30	40	BGEB	
c1ccc2c(c1)C1c3ccccc3C2[C@H]2O[C@@H]12	17822218	NXCLLDACNCRVQJ-STONLHKKSA-N	220.271	3.045	30	40	BGEB	
C=C(C)CN(CC)C(=O)Nc1ccccc1	58031081	ZGRLXCAQYXRODZ-UHFFFAOYSA-N	218.300	3.117	30	40	BGEB	
CCc1ccccc1C#Cc1cccc(N)c1	95632142	FCZJTTBWOYXZED-UHFFFAOYSA-N	221.303	3.231	30	40	BGEB	
CO[C@@H](CCC#N)c1ccc(Cl)cc1	1690191	ZMRXUCHXDOGQTA-NSHDSACASA-N	209.676	3.331	30	40	BGEB	
CCc1cc2c(S[C@@H](C)C#N)ncnc2s1	9882263	WZMLJRPNMUDXMZ-ZETCQYMHSA-N	249.364	3.258	30	40	BGEB	
Cc1ccc(/N=C2/N=C(N)c3ccccc32)c(C)c1	16183798	AGYIICBPHFMLLK-UHFFFAOYSA-N	249.317	3.101	30	40	BGEB	
Cc1cc(N=[N+]=[N-])c2cc3c(cc2n1)OCO3	16942259	PHXLKYMEDNPPIJ-UHFFFAOYSA-N	228.211	3.214	30	40	BGEB	
c1ccc(COc2ccc([C@H]3CO3)cc2)cc1	22210523	KTFPWENWGCSNHE-OAHLLOKOSA-N	226.275	3.337	30	40	BGEB	
CCc1nc(C#N)c(Nc2ccc(C)cc2)o1	27663565	CNBCEQWBHDHWLN-UHFFFAOYSA-N	227.267	3.161	30	40	BGEB	
CCC(CC)Nc1snc(Cl)c1C#N	48544174	DCFJVVJUJQGLCT-UHFFFAOYSA-N	229.736	3.269	30	40	BGEB	
C=C(C)C1CCN(C(=O)OC(C)(C)C)CC1	72208103	FEKWISBXYGPGMC-UHFFFAOYSA-N	225.332	3.210	30	40	BGEB	
CC(C)([C@H]1CC[C@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1	100473442	HVMHLMJYHBAOPL-GSZZWUTPSA-N	236.355	3.148	30	40	BGEB	
Cc1ccc(C=[N+]([O-])c2ccccc2)cc1	103755737	GIRQZCQKQNMCRZ-UHFFFAOYSA-N	211.264	3.256	30	40	BGEB	
C#CCSc1nc(C)c2cc(C)c(C)cc2n1	2213443	UPCFJVDXXKRZGL-UHFFFAOYSA-N	242.347	3.280	30	40	BGEB	
O=C1/C(=C/c2cccc(Cl)c2)Cn2cccc21	40040698	QUYRLBQMPSYVES-YRNVUSSQSA-N	243.693	3.421	30	40	BGEB	
N#CC1CCN(CCSc2ccccc2)CC1	79618687	UGNUOMHLHBISQZ-UHFFFAOYSA-N	246.379	3.014	30	40	BGEB	
Cc1ncccc1CNc1ccc(CC#N)cc1	95940046	PRYBXCDNEVXPIJ-UHFFFAOYSA-N	237.306	3.068	30	40	BGEB	
Cc1cc(/C=N\c2ccccc2O)cc(C)c1O	107934529	KNIMBFBDLYJTPY-SXGWCWSVSA-N	241.290	3.465	30	40	BGEB	
C=C1Cn2c(nnc2-c2ccc(Cl)cc2)S1	110783	MRFKSKZEOAAPJD-UHFFFAOYSA-N	249.726	3.218	30	40	BGEB	aggregator
O=C1C=C2CC[C@@H]([C@@H]3CCCC3=O)C[C@H]2CC1	4887101	FEAAVYYTBKIDNS-QKCSRTOESA-N	232.323	3.061	30	40	BGEB	
C(=N/c1cccnc1)\c1ccc2ccccc2n1	17380745	PYEWJNHJTMNPEM-GZTJUZNOSA-N	233.274	3.380	30	40	BGEB	
Cc1ccc(C)c(C#Cc2cccc(N)c2)c1	37547789	NZTRLOZXISLGNY-UHFFFAOYSA-N	221.303	3.285	30	40	BGEB	
C#CCOc1ccc(Cc2ccccc2)cc1	53278351	XYRDOYWGRWXCKC-UHFFFAOYSA-N	222.287	3.289	30	40	BGEB	
N#Cc1ccc2nc(-c3ccccc3)oc2c1	62720034	FTXHPGOKUAJPFX-UHFFFAOYSA-N	220.231	3.366	30	40	BGEB	
C[C@H](OC[C@@H]1CO1)c1ccc(C(C)(C)C)cc1	95096371	AHIRVZBMMSIPGC-SMDDNHRTSA-N	234.339	3.461	30	40	BGEB	
Oc1ccccc1/N=C\c1ccc(F)cc1	100227787	IUPUQXNVHRUSEI-DHDCSXOGSA-N	215.227	3.282	30	40	BGEB	
C=C1CCC(NC(=O)Cc2cccc(C)c2)CC1	618256372	HASJPFUJLIPDOI-UHFFFAOYSA-N	243.350	3.153	30	40	BGEB	
C=C1C[C@@H](c2ccc(OC)cc2)O[C@H](C)C1	519446	BSXHLCJSJGZNFC-RISCZKNCSA-N	218.296	3.491	30	40	BGEB	
CC/C=C(\C)[C@](C#N)(CCC)C(=O)OCC	1600425	GCLMJQUZASQGRE-RUNBWSAHSA-N	223.316	3.216	30	40	BGEB	
CCOc1cccc2cc(C#N)c(Cl)nc12	11985244	URXXMSZPKOVPTK-UHFFFAOYSA-N	232.670	3.159	30	40	BGEB	
Cc1ccc(/C=[N+](\[O-])c2ccccc2)cc1	62006663	GIRQZCQKQNMCRZ-PTNGSMBKSA-N	211.264	3.256	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(Cl)cc1	95631836	QHQRIASUIAPDGL-CYBMUJFWSA-N	222.715	3.243	30	40	BGEB	
N#C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1	100549919	UQTXKRNSFAKAPN-XUXIUFHCSA-N	225.291	3.055	30	40	BGEB	
CCCC/C=C(/C)[C@](C)(C#N)C(=O)OCC	1716607	GTYSZWUAVJLVDC-FUWURINLSA-N	223.316	3.216	30	40	BGEB	
CC(C)=NNc1cccc2cccc(N)c12	4995725	AUUQQYCTSJJIRT-UHFFFAOYSA-N	213.284	3.230	30	40	BGEB	
C=C1[C@@H](NC2=CC(=O)CCC2)C[C@H]2C[C@@H]1C2(C)C	20113235	OSJALPPAPSBYJJ-UGFHNGPFSA-N	245.366	3.204	30	40	BGEB	
CCc1cc(C)n(Cc2ccccc2C#N)c1C#N	78405309	LHBXHGJYIWKZTE-UHFFFAOYSA-N	249.317	3.151	30	40	BGEB	
Cc1cccc(/N=C\c2ccccc2O)c1	104088574	YVRWJZWKCHZBQU-GDNBJRDFSA-N	211.264	3.451	30	40	BGEB	
C=C(C)C(=O)c1cc(F)c(Cl)c(F)c1	306691115	NNZCZHRZDDYOHU-UHFFFAOYSA-N	216.614	3.377	30	40	BGEB	
CCC[C@@H](C#N)c1ccc(OC)c(OC)c1	2570167	HCSVOKWUXPFAEI-NSHDSACASA-N	219.284	3.111	30	40	BGEB	
N#CC(Cl)(Cl)c1nc2ccccc2s1	9256669	JOUFEXYUGSESJE-UHFFFAOYSA-N	243.118	3.450	30	40	BGEB	
CC(C)Cc1ccc([C@]2(C)O[C@@H]2C#N)cc1	39652500	BPEPSTZEYONRAQ-KGLIPLIRSA-N	215.296	3.023	30	40	BGEB	
C=CCNC(=O)Nc1ccccc1C(C)C	43231443	YNDWKCRTTSMBLA-UHFFFAOYSA-N	218.300	3.118	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C\c2ccc(F)cc2)cc1	100227670	PSZBLFDDXLQCSR-DHDCSXOGSA-N	244.225	3.485	30	40	BGEB	
C/C(=N/O)c1ccc2c(c1)Cc1ccccc1-2	103683018	APZPUDOAVIELNU-YBEGLDIGSA-N	223.275	3.456	30	40	BGEB	
CS[C@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1	195535327	UBNUQBFDKVSMKQ-MFKMUULPSA-N	247.367	3.039	30	40	BGEB	
CC1=CC(C)(C)N(C)c2cc(C)c(C=NO)cc21	250927073	SXFPBEHUVVTMOG-UHFFFAOYSA-N	244.338	3.435	30	40	BGEB	
COC1=Cc2cccc3cccc(c23)C1=O	1506568	FMZHCYXNNGLTLF-UHFFFAOYSA-N	210.232	3.023	30	40	BGEB	biogenic
O=C1CCSC2=C1SCc1sccc12	1617296	WUNITTBRRFZPKP-UHFFFAOYSA-N	240.374	3.370	30	40	BGEB	
Cc1ccc(C(=O)N(O)c2ccccc2)cc1	1717505	LGHSLFFSXKXBAD-UHFFFAOYSA-N	227.263	3.031	30	40	BGEB	
C/C=C/C=N\Nc1nc2ccccc2s1	4499246	HFYUQMQBDOCOMO-JBBJQFSESA-N	217.297	3.270	30	40	BGEB	
CCCCOc1ccc(/C=C/C(C)=O)cc1	5713123	VPZHZTBKGWXHFJ-AATRIKPKSA-N	218.296	3.468	30	40	BGEB	
N#Cc1ccc(NCc2ccccc2C#N)cc1	12640636	IONOTBFKKWPRAS-UHFFFAOYSA-N	233.274	3.042	30	40	BGEB	
CC(C)C/C(=N/O)c1c[nH]c2ccccc12	13879151	WPMVFEBZNNVVFS-SQFISAMPSA-N	216.284	3.392	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N\Cc2ccccc2)cc1	18021757	FAIXPVPVFGXBEI-PTNGSMBKSA-N	240.262	3.214	30	40	BGEB	
C=C(Cl)COc1ccc(C(C)=O)cc1	19424595	NMELEHAOVKUUIN-UHFFFAOYSA-N	210.660	3.021	30	40	BGEB	in-vitro
N#C[C@H]1CCC[C@]12CCN(Cc1ccccc1)C2	91304600	AZJDDEMTCSSXFD-HZPDHXFCSA-N	240.350	3.202	30	40	BGEB	
CCc1ccccc1C#CCO[C@@H]1CCCCO1	95632139	UQVAGGLUUFCMIQ-MRXNPFEDSA-N	244.334	3.144	30	40	BGEB	
CCCOc1c(C#N)cc(Cl)cc1OCC	225290115	HOFQAERGMVMZIP-UHFFFAOYSA-N	239.702	3.399	30	40	BGEB	
CCc1c(C=O)cc(C#N)n1C1CCCCC1	225303748	OFAPDVNILHTHKU-UHFFFAOYSA-N	230.311	3.240	30	40	BGEB	
CCn1cccc1/C=N\c1ccc(N(C)C)cc1	408938778	SFTTUEHNCNDPKI-VBKFSLOCSA-N	241.338	3.325	30	40	BGEB	
C[C@]1(C(=O)c2ccccc2)O[C@@H]1c1ccccc1	1744792	BZCCWSUKEWCJCO-HZPDHXFCSA-N	238.286	3.400	30	40	BGEB	
CC(C)CC/C(CC(C)C)=N/C[C@@H](C)O	5452769	GBOVEMMMLJJGQV-HUTFPVNGSA-N	213.365	3.291	30	40	BGEB	
Cc1cc(COc2ccc(C#N)cc2Cl)no1	28141940	UIWMGNKBLWZRHN-UHFFFAOYSA-N	248.669	3.087	30	40	BGEB	
C#CCC(C)(C)COC(=O)Cc1cccc(C)c1	95997384	ICDFOLKZVQKFJA-UHFFFAOYSA-N	244.334	3.130	30	40	BGEB	
O/N=C\c1cccc(OCc2cccc(F)c2)c1	216799668	YWNCNZMCHUZBCG-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
COc1ccc(C=NC(=O)OC(C)(C)C)cc1	256171048	OLARTLQIVCKFTH-UHFFFAOYSA-N	235.283	3.049	30	40	BGEB	
Cc1cccc([C@H](C#N)c2ccc(N)cc2)c1	394403	KQMBCDRWFYLGBF-OAHLLOKOSA-N	222.291	3.233	30	40	BGEB	
CC[C@@H]1CCc2c(sc(NC(C)=O)c2C#N)C1	483705	QGCQSKFXGURZDP-SECBINFHSA-N	248.351	3.093	30	40	BGEB	
FC(F)=C(C(F)(F)F)C(F)(F)F	1850983	DAFIBNSJXIGBQB-UHFFFAOYSA-N	200.028	3.262	30	40	BGEB	
CC(=O)[C@@H](C#N)c1cccc2ccccc12	2584488	XTTACCFJXCXIIH-CQSZACIVSA-N	209.248	3.036	30	40	BGEB	
CCCc1nc(Cl)c(C#N)c2c1CCCC2	4785326	SIKVINVHTCKQLN-UHFFFAOYSA-N	234.730	3.438	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N\c2ccccc2)cc1	17723817	GKSAMSVGROLNRA-UVTDQMKNSA-N	226.235	3.345	30	40	BGEB	
N#CCSc1ncc(-c2ccc(F)cc2)o1	40034386	FCNIXNMLPRVUDY-UHFFFAOYSA-N	234.255	3.096	30	40	BGEB	
C=CCc1cc(C(F)(F)F)ccc1OC	95631394	IZAZPXPBNIDCJQ-UHFFFAOYSA-N	216.202	3.443	30	40	BGEB	
C[C@@H](NCCCC#N)c1ccc(F)c(Cl)c1	96491171	MUGFIHXYKKSPGJ-SECBINFHSA-N	240.709	3.433	30	40	BGEB	
C=C(C)C(=O)c1ccc(C(F)(F)F)cc1	144816874	WSHTUXADOHMVMA-UHFFFAOYSA-N	214.186	3.464	30	40	BGEB	
CC1(C)OB(CC2CC3(CC3)C2)OC1(C)C	1554770683	GJSNBSVCJIPCKQ-UHFFFAOYSA-N	222.137	3.269	30	40	BGEB	
C(C#Cc1ccccc1)#CCc1ccccc1	1569627	AFAXUPJQEIQWKO-UHFFFAOYSA-N	216.283	3.284	30	40	BGEB	
O=C(O)c1ccccc1NN=C1CCCCC1	4350869	WPTNECWJEHGCKG-UHFFFAOYSA-N	232.283	3.117	30	40	BGEB	
Nc1ccccc1/C=C1\Cc2ccccc2C1=O	12410405	VDYQCZPANJIJKH-JLHYYAGUSA-N	235.286	3.091	30	40	BGEB	
C=CCNC(=O)c1sccc1-c1ccccc1	15512196	RAEVUNGPSYSCPH-UHFFFAOYSA-N	243.331	3.331	30	40	BGEB	
C=CCn1c(C)nc2cc(C)c(C)cc21	15831918	CRHSRGSRWHMNJF-UHFFFAOYSA-N	200.285	3.148	30	40	BGEB	
CSC(N)=[N+](c1ccccc1)c1ccccc1	16248611	HOBNKMICZGYSBW-UHFFFAOYSA-O	243.355	3.199	30	40	BGEB	
Cc1oc(/N=C/c2ccco2)c(C#N)c1C	96006185	FOUOLPBVGXZAMO-VGOFMYFVSA-N	214.224	3.112	30	40	BGEB	
N#Cc1c(C(F)(F)F)ccc(Cl)c1F	34558896	AVIILPWTQMSBOW-UHFFFAOYSA-N	223.556	3.370	30	40	BGEB	
N#CCSc1ccccc1Br	37374988	ZLVOQOJLQVVJCG-UHFFFAOYSA-N	228.114	3.065	30	40	BGEB	
C=CC[C@H]1C=C(C)C[C@@H](CC=C)N1C(C)=O	134097	IQVRSQPYSAMLAZ-UONOGXRCSA-N	219.328	3.074	30	40	BGEB	
C=C1C[C@]2(C[C@H](C)CCC2=C(C)C)OC1=O	1575211	MWMLTGFFVGQSLF-YGRLFVJLSA-N	220.312	3.385	30	40	BGEB	
C[S+](C)N(c1ccccc1)C(C)(C)C	5573490	JPOSSOKRVADPQX-UHFFFAOYSA-N	210.366	3.084	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccncc2)cc1	9379490	PBSCYQUOCOZNHE-QPJJXVBHSA-N	223.275	3.286	30	40	BGEB	
C=C/C(=N/C(C)C)N(C)c1ccccc1	17123040	ZXXKQTPSWYDGQC-YPKPFQOOSA-N	202.301	3.116	30	40	BGEB	
CN/C(=N/c1ccc(F)cc1)c1ccccc1	33502658	ROXYPUZVLFJIKR-UHFFFAOYSA-N	228.270	3.123	30	40	BGEB	
C=C(F)COc1cccc(Br)c1	96528113	WMJYMVLBNKQIAI-UHFFFAOYSA-N	231.064	3.311	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)oc1C	620313772	CEXHMZPJLKMYQE-BETUJISGSA-N	245.322	3.220	30	40	BGEB	
N#C[C@H]1CC12c1ccccc1C(=O)c1ccccc12	1721771	IVTCZOMFBSTWLB-LLVKDONJSA-N	245.281	3.061	30	40	BGEB	
C=C(C)C(=O)OCCOC[C@@H](CC)CCCC	2045806	SAXRPYBABMOZBC-ZDUSSCGKSA-N	242.359	3.339	30	40	BGEB	
N=C(N/N=C/C=C/c1ccccc1)c1ccccc1	3148527	XGBVETYOKDVGAW-CVUDBVLYSA-N	249.317	3.301	30	40	BGEB	
CCOc1ccc(N/C=C2/CCCC2=O)cc1	16691669	RRISYFXMYMMVHE-KHPPLWFESA-N	231.295	3.134	30	40	BGEB	
C=C1CCC(NC(=O)OC(C)(C)C)CC1	39093500	RORBKRGGCPRUPV-UHFFFAOYSA-N	211.305	3.010	30	40	BGEB	in-vitro
Cc1ccc(-c2cc(CS)no2)cc1	57938256	WAGSLJYDJSMXNL-UHFFFAOYSA-N	205.282	3.080	30	40	BGEB	
N#Cc1cc(N)ccc1NCCC1=CCCCC1	225498351	RCOPJICHPLGOMU-UHFFFAOYSA-N	241.338	3.443	30	40	BGEB	
COc1ccc([C@H]2CC(=O)C=C(C)C2)cc1	269358	ISQOGQOFLOXIBS-GFCCVEGCSA-N	216.280	3.088	30	40	BGEB	
Cc1ccc(/N=C/c2cccnc2)cc1C	301519	JRDVCCDNYREMHX-MHWRWJLKSA-N	210.280	3.449	30	40	BGEB	
C(#Cc1ccccc1)CC#Cc1ccccc1	1569628	ZXNDUPPUCVTYLQ-UHFFFAOYSA-N	216.283	3.480	30	40	BGEB	
N#Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F	1673825	VMELTIALEZBKQS-UHFFFAOYSA-N	243.081	3.133	30	40	BGEB	in-vitro
Cc1nc2ccccc2n1[C@@H]1CCCC/C1=N\O	5337949	BEQZKODZRTYYCE-RGHBXIHOSA-N	243.310	3.290	30	40	BGEB	
C#Cc1cccc(NC(=O)c2ccc(C)s2)c1	41636974	KIPIYBIWTZADEI-UHFFFAOYSA-N	241.315	3.290	30	40	BGEB	
CN(C)/C=C1\CCC/C(=C\c2ccccc2)C1=O	100361352	AEUSZYUUBLKWOQ-LCPPQYOVSA-N	241.334	3.269	30	40	BGEB	
O=C1CCCCC/C1=C\Nc1ccccc1O	6816028	DMXKGFSDOTUKNI-ZHACJKMWSA-N	231.295	3.221	30	40	BGEB	
Cc1ccc2ncc(C#N)c(Cl)c2c1	19513991	ASARHBUDRKPMIE-UHFFFAOYSA-N	202.644	3.068	30	40	BGEB	in-vitro
N#Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	20436549	HUZXFIHSYICTEG-UHFFFAOYSA-N	248.625	3.380	30	40	BGEB	
C=CCN1CCC(c2ccccc2OC)CC1	45221412	AEMBZGXXMCWESH-UHFFFAOYSA-N	231.339	3.061	30	40	BGEB	
N#Cc1cccnc1-c1c[nH]c2ccccc12	72202904	LOBGOTBCKWZJLI-UHFFFAOYSA-N	219.247	3.102	30	40	BGEB	
CC(C)c1ccc(C(=O)/C=C/N(C)C)cc1	72265081	GDZJBOTXVSMAKV-MDZDMXLPSA-N	217.312	3.068	30	40	BGEB	
CC[C@@]1(C)CCCN(C[C@H](C#N)CCC#N)CC1	95409345	MDUQCWOWADQALL-GJZGRUSLSA-N	247.386	3.332	30	40	BGEB	
CCN(CC)CC#Cc1cc(Cl)ccc1C	95631746	IOHONPXDZFGZSX-UHFFFAOYSA-N	235.758	3.342	30	40	BGEB	
C/C=C/C(=O)c1ccccc1OC(C)C	232562321	PAGTUSDPRPWWDE-QPJJXVBHSA-N	204.269	3.233	30	40	BGEB	
Cc1ccc(C#C[Si](C)(C)C)cc1F	238541519	KETJYBVPEYCRTR-UHFFFAOYSA-N	206.336	3.363	30	40	BGEB	
O=C(/C=C\c1ccco1)/C=C\c1ccco1	17285033	XOOFLVNFEPIPIW-SFECMWDFSA-N	214.220	3.168	30	40	BGEB	
C#Cc1cccc(NCc2ccccc2)c1	19877010	HOJRZUZHFVUTHL-UHFFFAOYSA-N	207.276	3.280	30	40	BGEB	in-vitro
Cc1cccc2c(N3CCCC3)c(C#N)cnc12	95401383	RSIACWKAKQQAIL-UHFFFAOYSA-N	237.306	3.015	30	40	BGEB	
C/C(=N/C1CCCCC1)c1ccc(O)cc1O	95536689	ZSBMHPAWJUSQDW-GDNBJRDFSA-N	233.311	3.240	30	40	BGEB	
O=C(C/C(=N/O)c1ccccc1)c1ccccc1	104082343	ZPOXIJFCDBGJFN-PEZBUJJGSA-N	239.274	3.138	30	40	BGEB	
CCCCCCC[C@@H](N)c1ccccn1	107552746	YXPUFLAEGOKZPY-GFCCVEGCSA-N	206.333	3.442	30	40	BGEB	
CCn1cccc1/C=N\c1ccccc1F	408931652	ONRHLCSIWABUER-GDNBJRDFSA-N	216.259	3.398	30	40	BGEB	
F/C(=C(/F)C(F)(F)F)C(F)(F)F	2004073	WSJULBMCKQTTIG-OWOJBTEDSA-N	200.028	3.262	30	40	BGEB	
O/N=C1\CCCC2=C1C[C@H]1CCCC[C@@H]1O2	4476450	VYOLIGMUJMNWIA-FMHHFNHWSA-N	221.300	3.234	30	40	BGEB	
C[C@@H]1CCC/C(=C/Nc2ccccc2)C1=O	225502750	NZQLWDQENFNLPU-JPQYHBGPSA-N	215.296	3.372	30	40	BGEB	
C#CCOc1cccc(CNc2ccccc2)c1	409109659	IVIIRCWWLBEHLM-UHFFFAOYSA-N	237.302	3.311	30	40	BGEB	
C/C(=C\C(=O)c1ccccc1)N1CCCCC1	32100315	BDPXLOXBGREKNJ-OUKQBFOZSA-N	229.323	3.259	30	40	BGEB	
C=CCc1ccc(Br)s1	34076594	DCROCGAIWXCJHW-UHFFFAOYSA-N	203.104	3.239	30	40	BGEB	
C=CCOc1ccc(C(C)(C)CC(=O)O)cc1	85398503	XGINRDUVYHMVST-UHFFFAOYSA-N	234.295	3.004	30	40	BGEB	
C[C@H]1CCCC[C@@H]1CN1CCC(C#N)CC1	97373000	SWXGZMBLXJERNR-GXTWGEPZSA-N	220.360	3.048	30	40	BGEB	
C=CCc1ccc(F)c(OC(F)F)c1	26444311	QGAWXMUODPTMIA-UHFFFAOYSA-N	202.175	3.156	30	40	BGEB	
N#Cc1cncc(-c2ccccc2)c1Cl	96510527	DIKNEYIKZUZYPQ-UHFFFAOYSA-N	214.655	3.274	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N\N=C\c1ccco1	104098869	QJWBAXXBVYAQEL-UFSWOOAPSA-N	248.669	3.092	30	40	BGEB	
N#Cc1cccc(Oc2ccc(F)cc2)c1C#N	3159720	FVFWVXHFEWTVLU-UHFFFAOYSA-N	238.221	3.361	30	40	BGEB	
CCc1ccc(/C(Cl)=C/C=[N+](C)C)cc1	2557619	HXVMZNARWJQRMA-LCYFTJDESA-N	222.739	3.172	30	40	BGEB	
CCc1nc(SC)c(C#N)c2c1CCCC2	4798260	CFGXOFUACWKERW-UHFFFAOYSA-N	232.352	3.116	30	40	BGEB	
CCCCSC1=CC(=O)c2ccccc2C1=O	1734450	LCKZKKVDONIRPE-UHFFFAOYSA-N	246.331	3.483	30	40	BGEB	
Fc1ccccc1OCCCCCS	23115546	FYEZBVTWCDLDGV-UHFFFAOYSA-N	214.305	3.305	30	40	BGEB	
Cc1nc(COc2ccc(C#N)c(F)c2)cs1	66860810	CBBAXXLFMNMYHL-UHFFFAOYSA-N	248.282	3.041	30	40	BGEB	
C[C@@H](OC[C@H]1CO1)c1ccc(C(C)(C)C)cc1	95096374	AHIRVZBMMSIPGC-RISCZKNCSA-N	234.339	3.461	30	40	BGEB	
C=CCC[C@@H](C)Sc1nnc(C(C)C)n1C	95460227	HHEMWSZHIAWZTL-SNVBAGLBSA-N	239.388	3.385	30	40	BGEB	
C=CCCC[C@H](C)Sc1nncn1C1CC1	95984528	JIRQRQBARAGHLU-JTQLQIEISA-N	237.372	3.450	30	40	BGEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(C=NO)cc21	251727262	CGJSSBLPACKMBB-SNVBAGLBSA-N	232.327	3.217	30	40	BGEB	
N#Cc1nccnc1Sc1ccc(Cl)cc1	168058	UQBRLOPXSHPRLS-UHFFFAOYSA-N	247.710	3.153	30	40	BGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccccc2F)o1	361353	DGTIGXASVHXYQY-NTUHNPAUSA-N	234.186	3.078	30	40	BGEB	
C=CC[C@@H]1C2=Cc3ccccc3C[C@@H]2C[N+]1(C)C	1322325	QEKZATWGRSVZMZ-NVXWUHKLSA-N	240.370	3.277	30	40	BGEB	biogenic
CCCC/N=C1\CCc2ccccc2N1	2074978	FWUTXPDKCCFFGD-UHFFFAOYSA-N	202.301	3.243	30	40	BGEB	
CC[C@H]1CCc2c(sc(NC(C)=O)c2C#N)C1	2742461	QGCQSKFXGURZDP-VIFPVBQESA-N	248.351	3.093	30	40	BGEB	
N#Cc1cccc(CN2CCCCCCC2)c1	20265897	YPCOOPHMQWVFEC-UHFFFAOYSA-N	228.339	3.324	30	40	BGEB	
O=C(/C=C/c1ccccn1)c1ccc(F)cc1	32015313	NHESSXJOMLHDOR-CMDGGOBGSA-N	227.238	3.117	30	40	BGEB	
O=CC(c1ccc(F)cc1)c1ccc(F)cc1	39245493	UPSLNFXWRNIYCT-UHFFFAOYSA-N	232.229	3.296	30	40	BGEB	
C=C1C[C@@]2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@@H]13	85491784	QRMPRVXWPCLVNI-SBJFKYEJSA-N	236.355	3.112	30	40	BGEB	endogenous,in-man
C=C1CC[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]12	575625801	NETSQGRTUNRXEO-DGAVXFQQSA-N	230.307	3.017	30	40	BGEB	
CC(=O)/C=C1/Nc2cc(C(C)C)ccc2O1	40545313	UGTRERPSVPGCJZ-MLPAPPSSSA-N	217.268	3.045	30	40	BGEB	
CCc1cc(C)n(Cc2ccc(C#N)cc2)c1C#N	78405329	DKDMQNAMHDCGEN-UHFFFAOYSA-N	249.317	3.151	30	40	BGEB	
CCCCCCCC[C@@H](C(C)=O)C(=O)OC	100408935	LDLMUYNNJGCHEN-LBPRGKRZSA-N	228.332	3.115	30	40	BGEB	
C1=CC[C@H](/C=N/Nc2ccccc2)CC1	17302242	RLOFJUDTUOQRFG-SEVUAYLXSA-N	200.285	3.441	30	40	BGEB	
C=C(C)CCc1ccccc1OC(C)=O	85650707	ZCDFNQDQFNIMAT-UHFFFAOYSA-N	204.269	3.121	30	40	BGEB	
O=C(C[C@H]1O[C@H]1c1ccccc1)c1ccccc1	1660016	FUDUKKLZSWAAEW-CVEARBPZSA-N	238.286	3.400	30	40	BGEB	
O=C1C2=C(c3ccccc31)[C@@H]1C=C[C@H]2CC1	45028060	XHLVSOOUIPHCJY-ZJUUUORDSA-N	208.260	3.233	30	40	BGEB	
C=CCCC(=O)c1cc(F)c(F)c(F)c1	70593505	QFVGHDUYGTTYAQ-UHFFFAOYSA-N	214.186	3.253	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccccc1CC	95632151	PIQNPBXGFZHEHV-OAHLLOKOSA-N	216.324	3.152	30	40	BGEB	
Oc1ccccc1C=Nc1ccccc1S	254309633	RCDKQPLQNRHCGH-UHFFFAOYSA-N	229.304	3.432	30	40	BGEB	
C/C=C/C(=O)c1cc(Br)cs1	307285278	KHJGOEQYCLHLNV-NSCUHMNNSA-N	231.114	3.269	30	40	BGEB	
CCCCCCCCC[N+]1([O-])CCOCC1	1565881	AQAVFHOTSOJIGA-UHFFFAOYSA-N	229.364	3.082	30	40	BGEB	
CN(C(=O)C1(C#N)CCCC1)C1CCCCCC1	44297965	IHINSAFCBNVAML-UHFFFAOYSA-N	248.370	3.252	30	40	BGEB	
Oc1ccccc1C/N=C\c1ccccc1	100521972	NORFFCXCBWJBPB-GDNBJRDFSA-N	211.264	3.011	30	40	BGEB	
C/C=C/C(=O)c1cccc(OC(F)(F)F)c1	232562013	PTQATZGEZHERKH-DUXPYHPUSA-N	230.185	3.344	30	40	BGEB	
C#CC[C@@](C)(O)c1ccc(Cl)cc1Cl	575447638	YHCXJRGJGXAAMS-LLVKDONJSA-N	229.106	3.224	30	40	BGEB	
Cn1c(/C=N/c2ccccc2)nc2ccccc21	499680	HJUUFRIEERCORF-LFIBNONCSA-N	235.290	3.324	30	40	BGEB	
C=CCOc1ccc(CNCCCC)cc1	7261697	NSVYEWRQUGQFJL-UHFFFAOYSA-N	219.328	3.141	30	40	BGEB	
CC(C)=C1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	14450208	QGDQQZUIBMCIHH-ZBINZKHDSA-N	234.339	3.019	30	40	BGEB	biogenic
C=CCC[C@H](CC)N[C@@H]1CSC1(C)C	308727890	HOHQVFBJKADSGH-WDEREUQCSA-N	213.390	3.215	30	40	BGEB	
N#Cc1cc(-c2ccccc2C(F)(F)F)no1	266244	VJVWMUHKCSKMAK-UHFFFAOYSA-N	238.168	3.232	30	40	BGEB	
CC/C=C(/C)[C@@](C#N)(CC)C(=O)OC(C)C	1714012	USSAGRWOONMWRP-ZWXCPPHNSA-N	223.316	3.214	30	40	BGEB	
C/C=C(\C)[C@](C#N)(CCCC)C(=O)OCC	1716600	BWRCRRIQPQKMKL-ASJRZHAZSA-N	223.316	3.216	30	40	BGEB	
CC(C)C(=O)/C=C/S/C=C/C(=O)C(C)C	2557630	ONAUZVDOKWEALW-KQQUZDAGSA-N	226.341	3.197	30	40	BGEB	
COc1ccc([C@@]2(C#N)CCOC(C)(C)C2)cc1	6050266	DVOVAOKOPBLQHG-HNNXBMFYSA-N	245.322	3.046	30	40	BGEB	
CCC(=O)Nc1cccc(C#Cc2ccccc2)c1	12812604	WATQYCMRCAFOII-UHFFFAOYSA-N	249.313	3.435	30	40	BGEB	
N#CCCOc1c(Cl)cccc1Cl	37386132	YZWIZSFHCVPHFM-UHFFFAOYSA-N	216.067	3.286	30	40	BGEB	
Cc1ccc(/C=C/C(=O)c2ccccc2)o1	4670142	DLWUHLKXXCVAMJ-MDZDMXLPSA-N	212.248	3.484	30	40	BGEB	biogenic
C=C(C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1	9190505	QJMWYWNJNGKFPG-UHFFFAOYSA-N	246.093	3.214	30	40	BGEB	
C/C(=N\Cc1ccccc1)C(F)(F)F	33369496	MYVITOFBNPFGNU-RIYZIHGNSA-N	201.191	3.210	30	40	BGEB	
C=CCOc1ccccc1N(CC=C)C(=O)CC	66275282	WALJHXYXSNRKMN-UHFFFAOYSA-N	245.322	3.180	30	40	BGEB	in-vitro
O/N=C1\c2ccccc2-c2nc3ccccc3cc21	104051471	MTBKBFSQULUVDL-FBMGVBCBSA-N	246.269	3.442	30	40	BGEB	
Cc1ccc(C)c(/N=C/c2ccc(O)cc2O)c1	273817	LOROYCBQUDSSKI-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
N#Cc1sc2ccccc2c1N1CCCC1	1404631	BNAUSEKQRIAMIG-UHFFFAOYSA-N	228.320	3.373	30	40	BGEB	
CCCC[C@H](C#N)C(=O)c1ccccc1	4290559	KVQGIPKUSOSNAV-GFCCVEGCSA-N	201.269	3.199	30	40	BGEB	
O=C(/C=C/c1cccc(O)c1)c1cccs1	7739996	CWGOIPMGZKNLCL-VOTSOKGWSA-N	230.288	3.350	30	40	BGEB	
CCN[C@@H](C#N)c1ccc(Cl)c(Cl)c1	20379194	FRGKFFXXDLAUPD-JTQLQIEISA-N	229.110	3.168	30	40	BGEB	
Cc1sc(NC2=CC(=O)CCC2)c(C#N)c1C	36719683	QNDQIRAMOJYGAP-UHFFFAOYSA-N	246.335	3.285	30	40	BGEB	
N#CCCCCOc1c(F)cccc1F	95733812	MLBIETYIUSGMEQ-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
O=C1/C(=C/O)CCC/C1=C\c1ccccc1	104092794	HYRYUUVXVWIWMO-JOWSBRCASA-N	214.264	3.265	30	40	BGEB	
CCCCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1	1733606	OWNYXFZWMKXXAU-DZGCQCFKSA-N	248.322	3.034	30	40	BGEB	
Nc1cccc(C(=O)/C=C/c2ccccc2)c1	20508599	DZBHXROADCJCEL-MDZDMXLPSA-N	223.275	3.165	30	40	BGEB	
C=CCCOc1ccccc1Br	82719814	XLGBBSDMHZGIGD-UHFFFAOYSA-N	227.101	3.404	30	40	BGEB	in-vitro
C=C1[C@H]2C[C@@H](CO)C[C@]23CC[C@@H](C3)C1(C)C	95884316	LLJXDEJELOFFPN-COMQUAJESA-N	220.356	3.387	30	40	BGEB	
CC[C@@H]1CCC/C1=N\Nc1ccc(C(=O)O)cc1	95965268	BJEAWWBIKGTHTD-OIRDJALBSA-N	246.310	3.363	30	40	BGEB	
Nc1ccccc1/C=C1/Cc2ccccc2C1=O	1578743	VDYQCZPANJIJKH-RAXLEYEMSA-N	235.286	3.091	30	40	BGEB	
Cc1ccc2oc(N[C@@H]3CCC[C@@H]3C#N)nc2c1	72312147	URJVOVDGPYEJDD-GHMZBOCLSA-N	241.294	3.240	30	40	BGEB	
C=CCOc1cc(=O)oc2cc3occc3cc12	4252752	XQXYRKDJWKCBNK-UHFFFAOYSA-N	242.230	3.104	30	40	BGEB	biogenic,in-vitro
CCCCC/C(=N\O)c1ccc(C)cc1O	5417765	XIBZFFOBRIKQRD-WYMLVPIESA-N	221.300	3.459	30	40	BGEB	
O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1	31601379	AOYCIAVJXPWISL-UVTDQMKNSA-N	241.250	3.041	30	40	BGEB	
Oc1ccccc1/C=N/c1cc(F)cc(F)c1	100037321	ILAVWIXWPTVLDS-LZYBPNLTSA-N	233.217	3.421	30	40	BGEB	
Cc1ccc(N/N=C/c2ccc(O)cc2)cc1	5339591	SMEBIKZZLCJFKW-XNTDXEJSSA-N	226.279	3.147	30	40	BGEB	
CN(C)/C=N/c1ccc(Cl)c(Cl)c1	13144629	JMBHBSJRJMMZLO-WUXMJOGZSA-N	217.099	3.215	30	40	BGEB	
N#Cc1ccc(OCc2ccc(F)c(F)c2)cc1	85348054	SOORIKSSXPKPBA-UHFFFAOYSA-N	245.228	3.415	30	40	BGEB	
Cc1cc(F)cc(C#Cc2cccc(N)c2)c1	93978127	ISNHKOKPAVKQBI-UHFFFAOYSA-N	225.266	3.116	30	40	BGEB	
CCCCCCCCCCN(C)CCO	100077109	WQOSHTKUSZJRKS-UHFFFAOYSA-N	215.381	3.051	30	40	BGEB	
Cc1cccc(/N=C2\N=C(N)c3ccccc32)c1C	18066736	ZSNJAZZYJQUFMN-UHFFFAOYSA-N	249.317	3.101	30	40	BGEB	
COc1ccc(C)c(/N=C\c2ccccc2O)c1	57412014	DYFICQJADMUYFY-YBEGLDIGSA-N	241.290	3.460	30	40	BGEB	
O/N=C/c1ccc2oc3ccccc3c2c1	72264628	MDTOMFOJOZCOPH-RIYZIHGNSA-N	211.220	3.394	30	40	BGEB	
N#Cc1ccc(-c2ccc(Cl)cc2N)o1	73640489	IPXRGYGAOOIZJZ-UHFFFAOYSA-N	218.643	3.054	30	40	BGEB	
C=C(Br)Cc1ccc(F)c(C#N)c1	85650671	HKUQCSJVSVXSRH-UHFFFAOYSA-N	240.075	3.148	30	40	BGEB	
O=C1/C(=C/c2ccccc2)Cc2c(O)cccc21	89821374	QZAQIUCOFHIQPP-FMIVXFBMSA-N	236.270	3.215	30	40	BGEB	
CC(=O)C/C(C)=N/c1ccc(Cl)cc1	100069131	LMEYYSMPSGVHFH-MDWZMJQESA-N	209.676	3.412	30	40	BGEB	
CCCCCCCCCC(=O)N(C)OC	1623622	OPTZSUXCKNFFEA-UHFFFAOYSA-N	215.337	3.147	30	40	BGEB	
CC/C(C)=N\Nc1nnc(Cl)c2ccccc12	4860332	PMXBAFJUCVAIOS-ZSOIEALJSA-N	248.717	3.481	30	40	BGEB	
C/C(=N\NCc1ccc(Cl)cc1)c1ccco1	10118981	KOWVRZFYMLNKOU-MHWRWJLKSA-N	248.713	3.447	30	40	BGEB	
C=CCc1cccc(O[C@H]2CCCCO2)c1	43505166	ZVESZDBWRAJPIJ-AWEZNQCLSA-N	218.296	3.321	30	40	BGEB	
C=CCCC(=O)c1cc(F)c(OC)cc1F	309194470	ROOAXDDQKWBULH-UHFFFAOYSA-N	226.222	3.122	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccs1	620317478	SJQIQZQVSPIFPL-PHIMTYICSA-N	233.336	3.071	30	40	BGEB	
N#CCN(c1ccccc1)c1ccccc1	4227996	VYJFJMHXBYCTLW-UHFFFAOYSA-N	208.264	3.348	30	40	BGEB	
Cc1ccc([C@H](C#N)NC(=O)OC(C)(C)C)cc1	34781611	XTQHURFFZMGHMG-LBPRGKRZSA-N	246.310	3.084	30	40	BGEB	
O/C(CC[C@H]1CCCO1)=N\C1CCCCC1	40505795	JBYUTNLCKAMHBQ-GFCCVEGCSA-N	225.332	3.235	30	40	BGEB	
CCc1cc(C)n(Cc2ccccc2F)c1C#N	78405316	DMCOGQLOBMIECF-UHFFFAOYSA-N	242.297	3.418	30	40	BGEB	
N#Cc1cc(C(F)(F)F)c(Cl)nc1Cl	98181158	IDLINDQOJPOKQO-UHFFFAOYSA-N	240.999	3.279	30	40	BGEB	
C/C(=N\[N+](C)(C)C)c1ccc2ccccc2c1	16999062	SKBNLXDERHQSLS-FOWTUZBSSA-N	227.331	3.270	30	40	BGEB	
Cc1ccc([C@H](C#N)N2CCCCC2)cc1	49786118	ODSCMMRYKLWCKV-AWEZNQCLSA-N	214.312	3.046	30	40	BGEB	
CC(C)(C#N)c1ccc(OC(F)(F)F)cc1	96300521	MGQPHMXIRXQZKK-UHFFFAOYSA-N	229.201	3.386	30	40	BGEB	in-vitro
CC(C)c1ccc(-n2cccc2C#N)cc1	223734550	JDOASNOKZDQYCE-UHFFFAOYSA-N	210.280	3.472	30	40	BGEB	
CCCCCC[C@H](C)[C@@H](C#N)C(=O)OCC	1600460	HDLPOJMSYAOUAH-NWDGAFQWSA-N	225.332	3.296	30	40	BGEB	
Cc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1	95096081	RYAKLRWSGVQWDX-QWRGUYRKSA-N	246.228	3.014	30	40	BGEB	
C=CCOc1c(C(=O)O)oc2c(C)cccc12	96510818	XTADNXLIBFQAKY-UHFFFAOYSA-N	232.235	3.004	30	40	BGEB	
CC1(C)CC(=O)C/C(=N/c2ccccc2N)C1	101952147	AANXSCWPPUMZKG-YBEGLDIGSA-N	230.311	3.121	30	40	BGEB	
CCn1c(-c2ccccc2)cnc1SCC#N	8793581	YMDZKMRKIPPKII-UHFFFAOYSA-N	243.335	3.186	30	40	BGEB	
COc1ccc(C)c2cc(C#N)c(Cl)nc12	11985248	QQAPYCNGDSZKPX-UHFFFAOYSA-N	232.670	3.077	30	40	BGEB	
N#CCC(=O)Nc1ccc(-c2ccccc2)cc1	34521920	CKLGDXPOAYCXBK-UHFFFAOYSA-N	236.274	3.206	30	40	BGEB	
C#CCSc1nc2ccccc2s1	1573684	MAHVSOABEFGAAH-UHFFFAOYSA-N	205.307	3.022	30	40	BGEB	
Cc1cc(C(C)(C)C)ccc1OC[C@@H]1CO1	4200174	SDWGWDOYOVEYOJ-LBPRGKRZSA-N	220.312	3.070	30	40	BGEB	in-vitro
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(C#N)cc1	5505958	CCMPVXYHVNGRRM-MDDWGPDPSA-N	241.338	3.155	30	40	BGEB	
COc1ccc(/C=N/c2ccccc2O)cc1	18086860	CXQBWMKQSJPURB-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
CC(C)=CC(=O)c1cccc(OC(F)F)c1	169155659	SARGNCDFSUSPHC-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
CC1=CCC[C@H](C)[C@H]1CN1CCC(C#N)CC1	191059978	WRISOWJHYYHOCU-ZFWWWQNUSA-N	232.371	3.214	30	40	BGEB	
C[C@H]1C[C@@H]1[C@@H](NCC#N)c1ccc(Cl)cc1	195550422	RUELVKBUYXOLSS-XDTLVQLUSA-N	234.730	3.150	30	40	BGEB	
O/N=C/c1cccnc1Sc1ccccc1	13144803	ZYCVBIWMCZHAQF-NTEUORMPSA-N	230.292	3.041	30	40	BGEB	
C=C(C)COc1ccc(/C=C\C(=O)OCC)cc1	17326027	NTRNNDOSNBFZIC-YFHOEESVSA-N	246.306	3.218	30	40	BGEB	
C#CCCOc1ccc(Br)cc1C	63062302	CAJNYAJYMPWWIR-UHFFFAOYSA-N	239.112	3.160	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(C)cc(F)c1	95632287	IUZVLBPZFKNSHU-AWEZNQCLSA-N	220.287	3.037	30	40	BGEB	
Cc1nn(-c2cccc(Cl)c2)c(C)c1C#N	32016125	CMVQATKDRCIXJG-UHFFFAOYSA-N	231.686	3.014	30	40	BGEB	
Clc1ccc(C#Cc2ccccc2)cn1	34428229	PVYBHZLTBDPVTK-UHFFFAOYSA-N	213.667	3.135	30	40	BGEB	
N#CCCCOc1ccc(F)cc1Cl	37853343	GHEHGKTYROWEPL-UHFFFAOYSA-N	213.639	3.162	30	40	BGEB	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CCC(=C)[C@@H]21	338264	NETSQGRTUNRXEO-FQUUOJAGSA-N	230.307	3.017	30	40	BGEB	biogenic,in-vitro
N#Cc1sc2nc(-c3ccco3)ccc2c1N	521849	WHNQCEPXBPLEMT-UHFFFAOYSA-N	241.275	3.010	30	40	BGEB	
CCCC(=O)C(F)(F)C(F)(F)C(F)(F)F	1675407	UFFMDNJCTCOCIX-UHFFFAOYSA-N	240.118	3.189	30	40	BGEB	
Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1	40321599	PZYOMUYFYVRVAP-RMKNXTFCSA-N	241.265	3.304	30	40	BGEB	
Fc1c(C(F)(F)F)cncc1C(F)(F)F	91252218	VPPIMIDFUBGSAL-UHFFFAOYSA-N	233.086	3.258	30	40	BGEB	
N#CCN[C@H](c1ccccc1F)C1CCCC1	96492283	XTNJBJIQOYHARE-AWEZNQCLSA-N	232.302	3.170	30	40	BGEB	
O=C1C2=C(c3ccccc31)[C@@H]1C=C[C@@H]2CC1	101037532	XHLVSOOUIPHCJY-NXEZZACHSA-N	208.260	3.233	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C2CC2)ncn1	641668913	RPURKMBCBRAWMD-BETUJISGSA-N	241.338	3.041	30	40	BGEB	
C#Cc1c(C)cc(C)c(Br)c1C	1646473	YPDJIBQBPWUWFJ-UHFFFAOYSA-N	223.113	3.356	30	40	BGEB	
Cc1nc(C#N)c(/N=N/c2ccccc2)o1	5669795	OPJWWMCLMHUMKY-CCEZHUSRSA-N	212.212	3.270	30	40	BGEB	
Cc1c(Br)cc(C#N)c(C)c1C	26506735	KNGKVDMTHGMPBX-UHFFFAOYSA-N	224.101	3.246	30	40	BGEB	
N#Cc1cccn1-c1cccc(Br)c1	223729918	UWINKTOMAFURTK-UHFFFAOYSA-N	247.095	3.111	30	40	BGEB	
N#Cc1ccccc1CO/N=C/c1ccccc1	15551870	SEVIZMBKLCODJZ-GZTJUZNOSA-N	236.274	3.109	30	40	BGEB	
CCCCCC/C(=N/O)c1ccccn1	18101187	IMBPTFHRKCPHPX-OWBHPGMISA-N	206.289	3.230	30	40	BGEB	
N#Cc1ccc(Nc2ccccc2F)c(N)c1	35674584	SFHQJLBTTSKYKG-UHFFFAOYSA-N	227.242	3.023	30	40	BGEB	
C=C(C)CCc1cc(OC)c(OC)c(OC)c1	43502579	SLISDSSRTSDZBF-UHFFFAOYSA-N	236.311	3.221	30	40	BGEB	
C[C@@H](O)CC#Cc1cc(Cl)cc(Cl)c1	95632933	JUVWLRDOGJYBIJ-MRVPVSSYSA-N	229.106	3.116	30	40	BGEB	
N#CCCCCCOc1ccccc1F	95733795	YWUWSNZXFMIRFJ-UHFFFAOYSA-N	207.248	3.288	30	40	BGEB	
C1=C[C@H]2C[C@H]1C[C@H]2/C=N\N=C/[C@H]1C[C@@H]2C=C[C@@H]1C2	104166282	GDSUFDQAFYAQIL-MILIRJSZSA-N	240.350	3.467	30	40	BGEB	
Oc1ccccc1N=CC=Nc1ccccc1O	254814282	FZKAPSZEPRQQGK-UHFFFAOYSA-N	240.262	3.203	30	40	BGEB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)cn1	1775995546	KKJAJBUVDNQDDT-OKILXGFUSA-N	239.322	3.031	30	40	BGEB	
CCCC[C@@H](/C=C(\C(C)=O)C(=O)OCC)CC	17162225	INKBTEAQIGYSOC-CVCOIXHCSA-N	240.343	3.281	30	40	BGEB	
N#Cc1ccc(-c2cc(N)ccc2Cl)o1	45920738	IRCKHTCGSIOHDU-UHFFFAOYSA-N	218.643	3.054	30	40	BGEB	
FC(F)(F)C1(C(F)(F)F)OC1(Cl)Cl	1565660566	LKZLBDDCSREXTQ-UHFFFAOYSA-N	248.937	3.011	30	40	BGEB	
CCOc1cc(C#N)cc(Cl)c1OCC	1007407	PXMPIBDPURVGQD-UHFFFAOYSA-N	225.675	3.009	30	40	BGEB	
CC#CC[N+](C)(C)CCCCCCCC	1840926	HSMZVXVZEHTZSB-UHFFFAOYSA-N	210.385	3.447	30	40	BGEB	
CC(C)C[C@@H](C)COc1cccc(C#N)c1C#N	60073280	RVXXQNGCGNUKNF-GFCCVEGCSA-N	242.322	3.491	30	40	BGEB	
C=CCOc1c(C(=O)OC)oc2c(C)cccc12	96510824	SMBKEZODQVQEIF-UHFFFAOYSA-N	246.262	3.093	30	40	BGEB	
O=C1C(O)=C/C(=N\c2ccccc2)c2ccccc21	100724367	RIOBLQWQWLZWFB-SAPNQHFASA-N	249.269	3.446	30	40	BGEB	
CCn1cc(C#C[Si](C)(C)C)c(C2CC2)n1	203600110	XJKVGEKWVDIGOB-UHFFFAOYSA-N	232.403	3.009	30	40	BGEB	
CC(C)(C)CC(=O)c1cccc(C#N)c1	2514139	ITTQOQAHLXIANI-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
Fc1ccc(/N=C/c2ccco2)c(F)c1F	3238752	MNOKEMSBUBMSRJ-GIDUJCDVSA-N	225.169	3.448	30	40	BGEB	
Cc1ccc(/N=C2\NCCCS2)cc1Cl	3268217	NGTRUJXCTVJOGS-UHFFFAOYSA-N	240.759	3.362	30	40	BGEB	
O/N=C/c1ccc(-c2ccccc2Cl)o1	4086358	FXTCZAAXNBATOE-NTUHNPAUSA-N	221.643	3.408	30	40	BGEB	
N#Cc1cccc(OCCOc2ccccc2)c1	11962400	LEZYZFQBYNPBMT-UHFFFAOYSA-N	239.274	3.016	30	40	BGEB	
N#Cc1ccc(/N=C\c2ccccc2)cc1	17378428	ANTUKSPNJZPWAA-WJDWOHSUSA-N	206.248	3.309	30	40	BGEB	
C=C(Br)Cc1cccc(F)c1	63457951	DQJILSVWEOMVKA-UHFFFAOYSA-N	215.065	3.277	30	40	BGEB	
CCO/C=C/C(=O)c1cccc(Cl)c1	82556762	ZTTJYLXLAWJQCC-VOTSOKGWSA-N	210.660	3.073	30	40	BGEB	
CC(C)(C#N)CCn1ccc2ccc(N)cc21	87592151	GMHROKPUTJDMGE-UHFFFAOYSA-N	227.311	3.163	30	40	BGEB	
CCO[C@H](C)OCC#Cc1ccc(C)c(C)c1	95633599	PFLJFUHMTOFTAM-AWEZNQCLSA-N	232.323	3.054	30	40	BGEB	
CC(=O)/C(Cl)=N\Nc1cccc(Cl)c1C	95686605	QHZCHOUXDOUWRT-GXDHUFHOSA-N	245.109	3.202	30	40	BGEB	
C=C1[C@@H](NC2=CC(=O)CCC2)C[C@@H]2C[C@@H]1C2(C)C	100747688	OSJALPPAPSBYJJ-CQDKDKBSSA-N	245.366	3.204	30	40	BGEB	
Cc1ccc(/N=C/c2cccc(O)c2O)cc1F	125166	DYLCDUHNMSDRHC-LZYBPNLTSA-N	245.253	3.296	30	40	BGEB	
N#Cc1ccc(C(Cl)(Cl)Cl)cc1	1726883	KHBCTNHFESKSDC-UHFFFAOYSA-N	220.486	3.385	30	40	BGEB	in-vitro
c1ccc2c(NN=C3CCCCC3)ncnc2c1	4387677	VCRKWQUJMMODBX-UHFFFAOYSA-N	240.310	3.362	30	40	BGEB	
CC(=N/O)/C(=N\O)c1ccc(C2CCCC2)cc1	6691168	LAAIPVBUHSLDMX-OPQFGGCESA-N	246.310	3.373	30	40	BGEB	
CCCN(CCC#N)C(=S)Nc1ccccc1	16678217	FKJBAXPBGQVFCD-UHFFFAOYSA-N	247.367	3.009	30	40	BGEB	
N#CCc1nc2cc(Cl)ccc2s1	4219223	GCOTWHHKZPEEEV-UHFFFAOYSA-N	208.673	3.016	30	40	BGEB	in-vitro
Nc1ccccc1/N=C/c1cccs1	6276753	MJWVVIWTOHKFGB-MDWZMJQESA-N	202.282	3.081	30	40	BGEB	
C(=N/c1cnc2ccccc2c1)\c1cccnc1	18143503	VVWMGEZLUIGLMJ-LICLKQGHSA-N	233.274	3.380	30	40	BGEB	
Cc1sc(CC#N)nc1-c1ccccc1	19437233	UGTGHFBIEAWHEI-UHFFFAOYSA-N	214.293	3.185	30	40	BGEB	
CC1=C/C(=N/Nc2nncc3ccccc23)CC1	21740450	QMABNKBSABFQEF-FOWTUZBSSA-N	238.294	3.138	30	40	BGEB	
CN1CCCCC/C1=C\C(=O)c1cccc(F)c1	48279961	LDMLCTVVLMXCMP-SDNWHVSQSA-N	247.313	3.398	30	40	BGEB	
O/N=C\c1ccc2cc(C(F)(F)F)ccc2n1	72221175	DKLJBOJQORZKDN-UUASQNMZSA-N	240.184	3.062	30	40	BGEB	
CC/C(=N/N=C(\CC)c1ccc[nH]1)c1ccc[nH]1	17377373	SUCCMOODTJHHIP-MJZABRMRSA-N	242.326	3.356	30	40	BGEB	
Cc1ccc(O)c(N/C=C2\CCCCC2=O)c1	104611678	ZORKTWDGNLZIGF-PKNBQFBNSA-N	231.295	3.140	30	40	BGEB	
N#CC(F)(F)c1ccc(F)c(C(F)(F)F)c1	390135333	LQAAWLPPJAZKGL-UHFFFAOYSA-N	239.118	3.460	30	40	BGEB	
Fc1ccc(F)c(/N=C2\CCCCCN2)c1	3252100	CYYMJRIPPDUOCY-UHFFFAOYSA-N	224.254	3.158	30	40	BGEB	
O=C1C=C(c2ccccc2)[C@H](c2ccccc2)C1=O	100487058	MMAWBPWHFOUSIJ-INIZCTEOSA-N	248.281	3.006	30	40	BGEB	
Cc1ccccc1/N=C1/C[C@H](C)N(C)C[C@@H]1C	103471690	QWTISDOHQBTPQV-CRQJOFGKSA-N	230.355	3.428	30	40	BGEB	
CCCCCC[C@@H](C)[C@@H](C#N)C(=O)OCC	1600459	HDLPOJMSYAOUAH-VXGBXAGGSA-N	225.332	3.296	30	40	BGEB	
Cc1cccc(C)c1/N=C(/NO)c1ccccc1	16954924	WCGASELDGXHISE-UHFFFAOYSA-N	240.306	3.361	30	40	BGEB	
C(=N\N1CCCCCC1)\c1c[nH]c2ccccc12	73064311	WXQZVIWSWXIOGY-ATVHPVEESA-N	241.338	3.378	30	40	BGEB	
Cc1[nH]c2ccc(/N=C\N(C)C)cc2c1C	104150637	UEWHPMBAVSALBY-ZSOIEALJSA-N	215.300	3.006	30	40	BGEB	
CCCC[C@H](/C=C(\C(C)=O)C(=O)OCC)CC	104261016	INKBTEAQIGYSOC-GMCKNXKJSA-N	240.343	3.281	30	40	BGEB	
N#CC(C#N)C(c1ccccc1)c1ccccc1	1617888	NKOTZAFEFBQTEI-UHFFFAOYSA-N	232.286	3.482	30	40	BGEB	
CC[C@@H](c1ccco1)[C@@H](C#N)C(=O)OC(C)(C)C	1701775	BAQZABMJCMGYFW-GHMZBOCLSA-N	249.310	3.255	30	40	BGEB	
C1=CC[C@@H](/C=N\Nc2ccccc2)CC1	4802606	RLOFJUDTUOQRFG-POKNLVKOSA-N	200.285	3.441	30	40	BGEB	
C/C(=N\N1[C@@H](C)CCC[C@H]1C)c1ccco1	6587821	VXOYNTQVRYFIFF-WPZFNKHSSA-N	220.316	3.267	30	40	BGEB	
CS[C@](C)(C/C(=N/O)C1CC1)C1CC1	40166292	ROZQRMOXGPTBEZ-JPQYHBGPSA-N	213.346	3.148	30	40	BGEB	
C(=N\c1cnc2ccccn12)\c1ccccc1	101513579	HNCFAUZSKXSGQV-GDNBJRDFSA-N	221.263	3.085	30	40	BGEB	
C=C(C)C(=O)c1ccc(OC(F)F)cc1	169170391	OKWHQEWPJPQBPJ-UHFFFAOYSA-N	212.195	3.047	30	40	BGEB	
COc1cc2c(cc1C#N)[C@H](C)CC(C)(C)N2C	223776547	UDOFGDHSIZQSDO-SNVBAGLBSA-N	244.338	3.289	30	40	BGEB	
N#Cc1ccccc1C(=O)C(Cl)(Cl)Cl	306282817	HPEVYPIYPOAEAK-UHFFFAOYSA-N	248.496	3.111	30	40	BGEB	
Cc1ccccc1/[N+]([O-])=C\c1cccs1	5009832	INBVACQTUAVZCK-UKTHLTGXSA-N	217.293	3.317	30	40	BGEB	
C#CCO[C@@H](C)n1cccc1-c1cccs1	5672247	FVQLDKAAMHAAGW-NSHDSACASA-N	231.320	3.385	30	40	BGEB	
N#Cc1ccccc1-c1nnc(-c2ccccc2)o1	16493658	WXACLGHJWSXERY-UHFFFAOYSA-N	247.257	3.275	30	40	BGEB	
O/N=C/c1cccc(-c2nc3ccccc3o2)c1	41127493	BEWXNLGFMIEGCF-OQLLNIDSSA-N	238.246	3.303	30	40	BGEB	
CCC[C@H](C)C(=O)Nc1ccc(CC#N)cc1	48463147	MBKKOXQWRIAAQJ-NSHDSACASA-N	230.311	3.127	30	40	BGEB	
Cc1ccc(OCC2(C#N)CCC2)cc1	85390342	VSBLUKSSDGHRSE-UHFFFAOYSA-N	201.269	3.068	30	40	BGEB	
CCCCCCCCCC[C@@H](O)C(=O)OC	100501505	NHEBEMJQYBPWNA-GFCCVEGCSA-N	230.348	3.051	30	40	BGEB	
C=CCCC(=O)c1cccc(OC(F)F)c1	168409751	DSIYNDOWVSEFQH-UHFFFAOYSA-N	226.222	3.437	30	40	BGEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2C#N)o1	804874	ZPGOINVELTZYFT-UHFFFAOYSA-N	249.273	3.312	30	40	BGEB	
Nc1ccc(/C=C\C(=O)c2ccccc2)cc1	4701254	ODCATTUUPYWMMI-FLIBITNWSA-N	223.275	3.165	30	40	BGEB	
C#CCO[C@H](C)n1cccc1-c1cccs1	5675617	FVQLDKAAMHAAGW-LLVKDONJSA-N	231.320	3.385	30	40	BGEB	
COc1cc(/C=N/Cc2ccccc2)ccc1O	18169819	XZTDMZANGPZBKV-LFIBNONCSA-N	241.290	3.020	30	40	BGEB	
O=CC12CC(c3ccccc31)c1ccccc12	26894021	ZAELYRWEXINIKF-UHFFFAOYSA-N	220.271	3.021	30	40	BGEB	
FC(F)C(F)(F)C(F)(F)C(F)(F)F	42808331	ZQTIKDIHRRLSRV-UHFFFAOYSA-N	220.034	3.084	30	40	BGEB	
Cc1cc(F)cc(C#CC2(O)CCCCC2)c1	95632243	CTXXEXAESSNCCL-UHFFFAOYSA-N	232.298	3.181	30	40	BGEB	
C[C@@H]1CCC/C(=C/NCc2ccc(F)cc2)C1=O	106138445	TVSBEHMSRLWSMS-COVOJHCQSA-N	247.313	3.188	30	40	BGEB	
O=C(/C=C/Nc1cccc(O)c1)c1cccs1	409361562	TUAQQDYWVHUUFS-VOTSOKGWSA-N	245.303	3.262	30	40	BGEB	
C=C1C=C[C@H]([C@@H](C)CC(=O)C=C(C)C)C[C@H]1O	514288122	PMJSCQFALQJUCS-KCQAQPDRSA-N	234.339	3.041	30	40	BGEB	biogenic,in-vitro
[O-]/[N+](=C\c1c[nH]c2ccccc12)c1ccccc1	79148	PUFQWQGWOHQZDQ-BOPFTXTBSA-N	236.274	3.429	30	40	BGEB	
COc1cccc(/C=N/N(C)c2ccccc2)c1	6625541	LRBVSRLJDIIEDW-FOWTUZBSSA-N	240.306	3.166	30	40	BGEB	
O/N=C/C1=C(Cl)c2ccccc2CC1	15924204	UYDVSRSVBRFNCK-NTUHNPAUSA-N	207.660	3.043	30	40	BGEB	
C=CCN(CC=C)C(=O)c1csc(C)c1C	16604426	CTZVWEBBOOPJFN-UHFFFAOYSA-N	235.352	3.179	30	40	BGEB	
C=CCn1c(CCCCCC)n[nH]c1=S	16970938	BJIMNQLYTVYDEF-UHFFFAOYSA-N	225.361	3.249	30	40	BGEB	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1	34345480	MROVETGJOLYNJI-KCPJHIHWSA-N	234.339	3.019	30	40	BGEB	biogenic
N#Cc1cc(Cc2cc(O)cc(F)c2)ccc1F	1857794748	JEDWQCAWGFHGQJ-UHFFFAOYSA-N	245.228	3.133	30	40	BGEB	
Oc1ccc(/C=N/Nc2ccc(Cl)cc2)cc1	5158601	IAHKXAVTOYEEQM-OQLLNIDSSA-N	246.697	3.492	30	40	BGEB	
CO/N=C(\C)[C@H]1C[C@@H]1c1ccc(Cl)cc1	12350854	GFOPFLIRWQXMEB-MEUQCKMUSA-N	223.703	3.466	30	40	BGEB	
C[C@@H](Nc1ncccc1C#N)c1ccccc1	19483183	VOECJRQTKLYAPR-LLVKDONJSA-N	223.279	3.126	30	40	BGEB	
Cc1ccc(/N=C\c2cccc(O)c2)cc1	108758444	DLXXNMIKXJSBJS-GDNBJRDFSA-N	211.264	3.451	30	40	BGEB	
COc1ccc(CSCCCC#N)cc1F	190874723	FMXMMUJDSMRUTK-UHFFFAOYSA-N	239.315	3.371	30	40	BGEB	
N#C[C@H]1Sc2ccccc2-n2cccc21	1617962	YAPOHDRLWFYBPW-GFCCVEGCSA-N	212.277	3.148	30	40	BGEB	
O=C(c1ccccc1)[C@H]1O[C@H]1c1ccc(F)cc1	4671875	JSNXRAUQMWIZHM-LSDHHAIUSA-N	242.249	3.149	30	40	BGEB	
COC(=O)c1ccc(/N=C/c2ccccc2)cc1	5355434	VARGZGCBPRTJOZ-LFIBNONCSA-N	239.274	3.224	30	40	BGEB	
C(=N/Nc1ccccc1)\c1ccsc1	6252305	IUTHVYBLCDUYQM-XYOKQWHBSA-N	202.282	3.194	30	40	BGEB	
CC(=O)Nc1ccc(/N=C/c2cccs2)cc1	12364336	KFDIFHMVTBZNHH-NTEUORMPSA-N	244.319	3.457	30	40	BGEB	
Cc1cccc(/C=N/Nc2ccccc2)c1	17021295	GNETXSZEAPXRHD-RVDMUPIBSA-N	210.280	3.441	30	40	BGEB	
C=C1C[C@H](C)O[C@H](c2ccc(O)cc2)C1	518774	HAROUZPXOIBJNA-GWCFXTLKSA-N	204.269	3.188	30	40	BGEB	biogenic
N#CCCCCCC(=O)c1cccc(C#N)c1	2392802	BPYXJNNUPNNILR-UHFFFAOYSA-N	226.279	3.215	30	40	BGEB	
N#Cc1cccc(NC(=O)CC2CCCC2)c1	3603836	NHCJNGAPMGVQTP-UHFFFAOYSA-N	228.295	3.077	30	40	BGEB	
C=CCSc1nnc(-c2ccc(OC)cc2)o1	6170574	ZUXWSBNGLKHYLY-UHFFFAOYSA-N	248.307	3.023	30	40	BGEB	
C/C=C(/C)[C@@](C#N)(CCCC)C(=O)OCC	16929720	BWRCRRIQPQKMKL-GXJZLWQJSA-N	223.316	3.216	30	40	BGEB	
Cc1ccc2cc(/C=N/O)c(Cl)nc2c1	36624767	ZBGJCMUGOSQKCW-AWNIVKPZSA-N	220.659	3.005	30	40	BGEB	
CC(C)Cc1c(C#N)c(Cl)nc2c1CCC2	96511090	HJJBRCLZNSEPPG-UHFFFAOYSA-N	234.730	3.294	30	40	BGEB	
COc1ccnc(Nc2cccc(C)c2)c1C#N	1387782	LKWZTPJYBVBUHU-UHFFFAOYSA-N	239.278	3.014	30	40	BGEB	
C=CCC[C@H](C)NC(=O)OCc1ccccc1	35822936	UDCBOIZIOVLMBA-LBPRGKRZSA-N	233.311	3.268	30	40	BGEB	
Cc1cccc(C#Cc2cccc(N)c2)c1C	53327701	KSAQLHCUNXBMJI-UHFFFAOYSA-N	221.303	3.285	30	40	BGEB	
C/C(=C\C(=O)C(F)(F)F)Nc1ccc(F)cc1	100095075	JXORBYOOTQYWQJ-VOTSOKGWSA-N	247.191	3.273	30	40	BGEB	
CCn1nc(C)c(/N=C/c2ccccc2)c1C	408978043	XVZNESWUESGIMP-XNTDXEJSSA-N	227.311	3.270	30	40	BGEB	
Cc1cc(C#N)c(S)nc1-c1cccs1	37815	YECYSLXMGBUWJA-UHFFFAOYSA-N	232.333	3.279	30	40	BGEB	
CN(/C=C1/CCCCC1=O)C1CCCCC1	3178491	ZQGHRTLYKSXRHC-QXMHVHEDSA-N	221.344	3.278	30	40	BGEB	
C=CCOc1ccc(CNCC(C)C)cc1OC	6306865	PNQMRJJYAGWLRA-UHFFFAOYSA-N	249.354	3.006	30	40	BGEB	
CCOc1ccc(O)c(/C=N/C2CCCC2)c1	6649115	MRMIQBDAASNPNH-XNTDXEJSSA-N	233.311	3.152	30	40	BGEB	
C=CCOc1cc(C(=O)O)cc2oc(C)cc12	72228317	KRPFPRHVKINOKM-UHFFFAOYSA-N	232.235	3.004	30	40	BGEB	
COc1ccc2cc(/C(O)=C/C(C)=O)ccc2c1	100055654	DXHMLWZECUPYHH-CHHVJCJISA-N	242.274	3.336	30	40	BGEB	
CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1	199688703	RKTUVUTWPYUGDI-UHFFFAOYSA-N	222.137	3.364	30	40	BGEB	
CC1CC(C#N)(COCc2ccccc2)C1	218745822	RFGUAHJYMIGLAF-UHFFFAOYSA-N	215.296	3.143	30	40	BGEB	
N#Cc1ccc2sc(-c3cccnc3)nc2c1	1083813050	YYBDMSDKRBAQAW-UHFFFAOYSA-N	237.287	3.230	30	40	BGEB	
COc1cccc(/N=C/c2ccc(C#N)cc2)c1	273907	DSUFJCSLQMYCJV-GZTJUZNOSA-N	236.274	3.317	30	40	BGEB	
C[C@H]1CC[C@@H]([C@@H](C)CS)C[C@@H]1S	4558449	SUNXFMPZAFGPFW-QEYWKRMJSA-N	204.404	3.287	30	40	BGEB	
N#C[C@H]1CCC[C@@]12CCN(Cc1ccccc1)C2	91304601	AZJDDEMTCSSXFD-CVEARBPZSA-N	240.350	3.202	30	40	BGEB	
CCCN(CC#Cc1cccs1)CCC	95632793	MTGFOHNPYOUBJK-UHFFFAOYSA-N	221.369	3.222	30	40	BGEB	
C=C(F)COc1ccc(Br)cc1	96528109	YACCXFKXIHGILN-UHFFFAOYSA-N	231.064	3.311	30	40	BGEB	
C=C(CCCC)B1OC(C)(C)C(C)(C)O1	200985158	MAZWKNHHURISRT-UHFFFAOYSA-N	210.126	3.364	30	40	BGEB	
CC(C)Cn1c(C(F)(F)C#N)nc2ccccc21	242498480	HHGMWRFBWHYZFZ-UHFFFAOYSA-N	249.264	3.308	30	40	BGEB	
CC(C)CCCNC(=O)Nc1ccc(C#N)cc1	24741293	XDKHAUKGCFAKIQ-UHFFFAOYSA-N	245.326	3.116	30	40	BGEB	
CC[C@](C)(O)C#Cc1ccc(C)c(Cl)c1	95631617	JBORDXNVEMGDDF-ZDUSSCGKSA-N	222.715	3.161	30	40	BGEB	
CCOc1c(Cl)cc(Cl)cc1/C=N/O	409042334	MLJNRYDZGURKGR-LFYBBSHMSA-N	234.082	3.200	30	40	BGEB	
C[C@H]1[C@H](C=O)CC[C@@]2(C)Oc3ccccc3C[C@H]12	4854613	YKCKTEJJLHWKKJ-YYWXWVFPSA-N	244.334	3.241	30	40	BGEB	
CCC(CC)Nc1ccc([N+](=O)[O-])cc1C#N	4905833	NGAQNVQVWNLQIT-UHFFFAOYSA-N	233.271	3.067	30	40	BGEB	
N#CCc1ccc2[nH]c3c(c2c1)CCCC3	1716198	VGDFUNMBYWCUCB-UHFFFAOYSA-N	210.280	3.113	30	40	BGEB	
CC(=O)Nc1ccccc1C#Cc1ccccc1	3844953	DQFSUQYFFXVNRP-UHFFFAOYSA-N	235.286	3.045	30	40	BGEB	biogenic
O=C(ON=C1CCCC1)c1cccc(Cl)c1	6828815	XZSMBBVBYJWSOB-UHFFFAOYSA-N	237.686	3.427	30	40	BGEB	
N#CCCCCN1CCC[C@H]2CCCC[C@@H]21	42224856	TTWUGUSFOXLGFD-KGLIPLIRSA-N	220.360	3.335	30	40	BGEB	
O/C(=N\c1nc(C(F)(F)F)c[nH]1)C1CCCC1	79112661	GBQJIZKKWBNQBS-UHFFFAOYSA-N	247.220	3.207	30	40	BGEB	
CCCCCCC[C@@H](C#N)C(=O)OCC	2578859	RLFOJKJGCRFYMW-NSHDSACASA-N	211.305	3.050	30	40	BGEB	
COc1ccccc1N/C=C1\CCC[C@H](C)C1=O	4516831	LMLNBJLTLZJLBS-OCUQMRJBSA-N	245.322	3.380	30	40	BGEB	
C[C@H]1C[C@@](CC#N)(c2ccccc2)[C@H](C)CN1C	4763950	UVJQLTGNJZDRIA-IJEWVQPXSA-N	242.366	3.198	30	40	BGEB	
Cc1ccc(/N=C/c2ccc(C)cc2O)nc1	5337239	BTKMCZAXKMICLY-CXUHLZMHSA-N	226.279	3.155	30	40	BGEB	
CC(=O)c1ccccc1/N=C\[C@H]1CCCCC1=O	17147421	YSVNHQKRTQOLCP-YUSFRKCESA-N	243.306	3.351	30	40	BGEB	
C=C(Cl)CCc1ccc(OC)c(OC)c1	43208800	NIZKETJJEDDIKU-UHFFFAOYSA-N	226.703	3.389	30	40	BGEB	
COc1ccc(C#CC(C)(C)Cl)cc1OC	95631944	APHJZLCHTKCOQF-UHFFFAOYSA-N	238.714	3.073	30	40	BGEB	
ON=C(Cc1ccccc1)c1ccccc1	252440514	PWCUVRROUAKTLL-UHFFFAOYSA-N	211.264	3.108	30	40	BGEB	
ON=Cc1ccc(Sc2ccccc2)o1	379737648	NAYSXNQQHKJXEK-UHFFFAOYSA-N	219.265	3.239	30	40	BGEB	
Cc1ccc([C@H](C#N)N2CCCCCC2)cc1	38086190	XBASMRONVHKGAE-HNNXBMFYSA-N	228.339	3.436	30	40	BGEB	
C#Cc1ccccc1NC(=O)OC(C)(C)C	39094053	AFAKFBOLEVUSDT-UHFFFAOYSA-N	217.268	3.015	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C\c2ccc(F)cc2)c1	100227741	OIBODIYAECWOGN-DHDCSXOGSA-N	244.225	3.485	30	40	BGEB	
COc1ccccc1N[C@H](C#N)c1cccs1	15019452	FBJPTUSRPDRHRZ-LLVKDONJSA-N	244.319	3.433	30	40	BGEB	
C=C(c1ccc(C(=O)OC)cc1)C(F)(F)F	16947237	ZRNHVCLYIWLTKV-UHFFFAOYSA-N	230.185	3.049	30	40	BGEB	
Cc1cc(C(=O)Nc2sccc2C#N)c(C)o1	42381266	XMSPKHPUVKFGDJ-UHFFFAOYSA-N	246.291	3.082	30	40	BGEB	
COc1ccc(Cl)cc1C#CC1CC1	95631535	KGJSEJUHUOPLCX-UHFFFAOYSA-N	206.672	3.110	30	40	BGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NC1CCCC1)C2	100261418	LCBDSFMHRUSAEJ-WBMJQRKESA-N	247.382	3.428	30	40	BGEB	
O=Cc1c(F)c(F)c(F)c(F)c1C(F)(F)F	1772715718	ZKPIBIMGPKQYRO-UHFFFAOYSA-N	246.081	3.074	30	40	BGEB	
O=C(/C=C/[C@H]1CCC[C@H](O)C1)C1CCCCC1	5566723	IKAWQSXBEAGLTD-MEBOZDAKSA-N	236.355	3.243	30	40	BGEB	
CC(C)(/C=N/O)SCc1ccccc1	5726523	NJUJTPXZELHOIW-FMIVXFBMSA-N	209.314	3.158	30	40	BGEB	
Oc1ccccc1C/C=N\C1CCCCC1	16918735	BSWCIDMQFUXOAE-PTNGSMBKSA-N	217.312	3.338	30	40	BGEB	
C#Cc1ccc(C#Cc2ccc(OC)cc2)cc1	32296661	KWIPNKXHVQSGMO-UHFFFAOYSA-N	232.282	3.076	30	40	BGEB	
N#CCCCCN1CCC[C@@H]2CCCC[C@@H]21	42224852	TTWUGUSFOXLGFD-KBPBESRZSA-N	220.360	3.335	30	40	BGEB	
Cc1ccc(C#N)c(Oc2ccccc2)n1	43400260	XMWZDZDXYGGQQJ-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
Cc1ccc(Cl)c(CC#N)c1Cl	44369030	OQCBMHRUAQDWJF-UHFFFAOYSA-N	200.068	3.368	30	40	BGEB	
C#CCCNC(=O)c1ccc(-c2ccccc2)cc1	70640773	QBIAMPQBTNZKDD-UHFFFAOYSA-N	249.313	3.107	30	40	BGEB	
Cc1ccc(C#CC2(O)CCCC2)cc1Cl	95631641	IDGPGKLXCILUKR-UHFFFAOYSA-N	234.726	3.305	30	40	BGEB	
CCCCCCCCCSCCO	100022272	OIVAPOURDGJBCX-UHFFFAOYSA-N	204.379	3.463	30	40	BGEB	
N#CC1(c2ncccc2C(F)(F)F)CCC1	261327894	RTNRKZNCTQDWKP-UHFFFAOYSA-N	226.201	3.046	30	40	BGEB	
Cc1nc(C#N)nc(Oc2ccccc2)c1Cl	242609	ADUBWAMYGOOAED-UHFFFAOYSA-N	245.669	3.102	30	40	BGEB	
Cc1cc(C)c(C#N)c(-c2ccccc2)n1	43220527	ATMUBRGJIOHNMR-UHFFFAOYSA-N	208.264	3.237	30	40	BGEB	
CC(C)c1nc(Cl)c(C#N)c2c1CCC2	521413	JIWAAPORCIUBBF-UHFFFAOYSA-N	220.703	3.219	30	40	BGEB	
C=CCNC(=O)CCc1ccc(C(C)C)cc1	10371638	RFWAYTFKOHRSSM-UHFFFAOYSA-N	231.339	3.045	30	40	BGEB	
Cc1ccc(C(=O)/C=C/Nc2ccccn2)cc1	15979667	WKVLNFCYYIYMHW-PKNBQFBNSA-N	238.290	3.199	30	40	BGEB	
N#CC1(/N=N\C2(C#N)CCCC2)CCCC1	104211115	CUYHZUQBWIJJCT-NXVVXOECSA-N	216.288	3.111	30	40	BGEB	
C/C=C(\CC)[C@@](C#N)(CCC)C(=O)OCC	1600379	PMDFEEYNTHMXOH-VKUYVZBCSA-N	223.316	3.216	30	40	BGEB	
COc1ccc(C#Cc2ccccc2)cc1	2531039	BXXYBNVPUWTQFR-UHFFFAOYSA-N	208.260	3.095	30	40	BGEB	
CN(C)c1ccc(-c2ccc(C#N)s2)s1	16186591	NZHKYSRATGLVMA-UHFFFAOYSA-N	234.349	3.414	30	40	BGEB	
CNc1nccc(-c2ccc(Cl)cc2)c1C#N	20405316	ZTNBLEYNLNBYIO-UHFFFAOYSA-N	243.697	3.315	30	40	BGEB	
CC(C)Oc1ccc(C#N)c(C(F)(F)F)c1	36805610	ILTGRWJQZVGCQV-UHFFFAOYSA-N	229.201	3.364	30	40	BGEB	in-vitro
CCc1ccc(C#Cc2cccc(N)c2)cc1	37547852	HJXWNLUGASXQEJ-UHFFFAOYSA-N	221.303	3.231	30	40	BGEB	
N#Cc1ccccc1Sc1ccc(N)cc1	42143704	IUGPUIIHUVWKED-UHFFFAOYSA-N	226.304	3.292	30	40	BGEB	
N#Cc1cc(N)c(/C=C/c2ccccc2)cc1C#N	66091598	URZFYIVYNHFMEK-VOTSOKGWSA-N	245.285	3.183	30	40	BGEB	
CCOc1ccc(C#CC(C)(C)Cl)cc1	95632079	DCXYAUIJDYBMBS-UHFFFAOYSA-N	222.715	3.454	30	40	BGEB	
N#CCCCOc1ccc(Cl)cc1F	95734182	MPCLLQUDWGPMRZ-UHFFFAOYSA-N	213.639	3.162	30	40	BGEB	
CC1(C)CC(=O)C/C(=N\c2ccccc2N)C1	100834498	AANXSCWPPUMZKG-MHWRWJLKSA-N	230.311	3.121	30	40	BGEB	
C[C@H]1C[C@H](C#N)C[C@@H](C)N1Cc1ccccc1	242543514	KDBBNWHFYASTRV-AGGWBTHJSA-N	228.339	3.199	30	40	BGEB	
C=CCCC(=O)c1cc(F)c(F)c(OC)c1	382673563	GRPWRSQBXYCVIC-UHFFFAOYSA-N	226.222	3.122	30	40	BGEB	
CC(C)(C)N/N=C/c1c(O)ccc2ccccc12	3255204	AXEKRFVZIIHWSR-MHWRWJLKSA-N	242.322	3.267	30	40	BGEB	
Cc1ccc(COc2cccc(C#N)c2)cc1	11960490	OFQOFAWVZJYXCQ-UHFFFAOYSA-N	223.275	3.446	30	40	BGEB	
N#Cc1ccc(Cc2ccccn2)cc1Cl	12943173	MEVAIDYHWNVZCB-UHFFFAOYSA-N	228.682	3.197	30	40	BGEB	
C(#Cc1ccccc1)COc1ccccc1	1556257	ZZWYPJJFBHEPLG-UHFFFAOYSA-N	208.260	3.117	30	40	BGEB	
Nc1cccc(/C=C\C(=O)c2ccccc2)c1	4701256	YCYTZAFYXNCYAD-KTKRTIGZSA-N	223.275	3.165	30	40	BGEB	
O=C(/C=C/c1cccnc1)c1ccc(F)c(F)c1	7586243	QVJQVNHDWAINGP-ZZXKWVIFSA-N	245.228	3.256	30	40	BGEB	
C=CCOc1ccc(C(=O)N[C@H](C)CCC)cc1	8479756	HXACXZCXDZNIAB-GFCCVEGCSA-N	247.338	3.170	30	40	BGEB	
Cn1c(N=[N+]=[N-])nc2c3cccnc3ccc21	22049564	DYMXFVKLXKRJTM-UHFFFAOYSA-N	224.227	3.063	30	40	BGEB	in-vitro
COc1ccc(F)cc1C#Cc1ccccc1	95633642	UGUKJCHPPQNQQW-UHFFFAOYSA-N	226.250	3.234	30	40	BGEB	
CC[C@@]1(C)CCCN(C[C@@H](C#N)CCC#N)CC1	195536565	MDUQCWOWADQALL-CABCVRRESA-N	247.386	3.332	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)o1	12462493	BNORCSBQAOYGBG-BQYQJAHWSA-N	237.258	3.356	30	40	BGEB	
COc1cccc(OCc2cccc(C#N)c2)c1	19512973	YUZCJUXWMXQRMI-UHFFFAOYSA-N	239.274	3.146	30	40	BGEB	
C=CC[C@H](O)c1ccc(F)c(Cl)c1	62791866	CTPDEALAUFHHDV-JTQLQIEISA-N	200.640	3.089	30	40	BGEB	
C=CCNC(=O)c1ccccc1SC(C)C	84622366	BQMSWANTIBWSFW-UHFFFAOYSA-N	235.352	3.103	30	40	BGEB	
O=C(/C=C(\O)c1ccncc1)c1ccc(F)cc1	103713027	FJEXRVHEAMTINJ-ZROIWOOFSA-N	243.237	3.003	30	40	BGEB	
N#Cc1cnccc1Oc1cccc(Cl)c1	259950157	IRUDVGGYLMRJSU-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
Cc1cccc(/N=C/c2cccc(O)c2O)c1	294393	SDUURLFBTNUAMY-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
CCCCCOC(=O)[C@@]1(C)O[C@H]1c1ccccc1	1734156	CXUOKVDJNNCMAH-ZFWWWQNUSA-N	248.322	3.250	30	40	BGEB	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)C=C3CC[C@@H]2C1	4430120	FZBFFQIUPYHEAP-AVRGHOLYSA-N	246.350	3.307	30	40	BGEB	
C(=N/c1nonc1-c1ccccc1)\c1ccccc1	5600577	YCXLCAHABROJDC-LFIBNONCSA-N	249.273	3.487	30	40	BGEB	
C=C(Br)CCCCCC#N	15020296	RAOTZJOKEGDJAV-UHFFFAOYSA-N	202.095	3.369	30	40	BGEB	
CC1(C)OB(/C=C\[Si](C)(C)C)OC1(C)C	196220571	DAMNKYZWPOUBAV-HJWRWDBZSA-N	226.201	3.051	30	40	BGEB	
C/C=C/C(=O)c1cccc(OC(C)C)c1	232561961	BNVKLNXCICCDQR-GQCTYLIASA-N	204.269	3.233	30	40	BGEB	
N#Cc1ccc(C(=O)CCc2ccccc2)cc1	2516318	YMAGLWWQIMRLOA-UHFFFAOYSA-N	235.286	3.374	30	40	BGEB	
O=C1C=C(Nc2ccccc2)c2ccccc21	2582149	HLXOWZSHMUMIGG-UHFFFAOYSA-N	221.259	3.336	30	40	BGEB	
CCCCCCCSc1nsc(N)n1	3035265	SJNIJKHTTZEWSW-UHFFFAOYSA-N	231.390	3.183	30	40	BGEB	
Cc1ccc(NC(=O)C2(C#N)CCCC2)c(C)c1	7334598	AAYYQNNBLYARBC-UHFFFAOYSA-N	242.322	3.326	30	40	BGEB	
Cc1nc(SCCCC#N)c(C#N)c(C)c1C	23006668	PGECDECRVFCXPF-UHFFFAOYSA-N	245.351	3.274	30	40	BGEB	
C=C(C)C(=O)c1ccc(Br)s1	71535067	HWJMBZBPLJJZQX-UHFFFAOYSA-N	231.114	3.269	30	40	BGEB	
C=CCC[C@H](CC)NCc1scnc1C	95967743	LWQACFYABJPAMV-NSHDSACASA-N	224.373	3.286	30	40	BGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1n1ccc2ccccc21	100988689	CITRDFTYPMNYOY-RAHPUUJESA-N	240.306	3.443	30	40	BGEB	
C=C1[C@H]2C[C@H](C[C@H]1NC1=CC(=O)CCC1)C2(C)C	106902108	OSJALPPAPSBYJJ-KCPJHIHWSA-N	245.366	3.204	30	40	BGEB	biogenic
CCCCCCCCCC/C(N)=N/O	2547311	WCSAISFVERLZCM-UHFFFAOYSA-N	200.326	3.264	30	40	BGEB	
N#Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1	4277063	NLXKPBYOVGGPRF-MDZDMXLPSA-N	249.269	3.160	30	40	BGEB	
Cc1ccc(Sc2oc(C)nc2C#N)cc1	72238732	NHFMPFONQVUVIR-UHFFFAOYSA-N	230.292	3.314	30	40	BGEB	
CC(C)Cc1ccc([C@H](C)C=NO)cc1	299888683	TVVYFXMDNBMONX-LLVKDONJSA-N	205.301	3.449	30	40	BGEB	
N#Cc1ccc(-c2cccc(C=O)c2)cc1	2528935	MJIMSRCIWUJRHC-UHFFFAOYSA-N	207.232	3.038	30	40	BGEB	
O=C(/C=C/c1ccccc1F)c1ccco1	71977198	POCJZSZTIQAQHH-BQYQJAHWSA-N	216.211	3.315	30	40	BGEB	
C/C(=N/Cc1ccccc1)c1ccc(O)cc1O	96905168	UYOMBKBZFZFMRL-WJDWOHSUSA-N	241.290	3.107	30	40	BGEB	
CC1(C)OB(CCC(F)(F)F)OC1(C)C	219777232	CJNRCUGZVKIWMF-UHFFFAOYSA-N	224.031	3.031	30	40	BGEB	
Cc1nc(-c2cccc(F)c2)ccc1C#N	256053229	QOTCUCAWKFUWGE-UHFFFAOYSA-N	212.227	3.068	30	40	BGEB	
Cc1ccc(CC(=O)c2cccc(C#N)c2)cc1	161866	YFRJIOUAHUUOHB-UHFFFAOYSA-N	235.286	3.292	30	40	BGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)C(C)(C)C	16711626	VARAXLWGKKJTJS-CXUHLZMHSA-N	230.315	3.397	30	40	BGEB	
COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O	33956762	HQCPXGCKNBVMPN-SOFGYWHQSA-N	234.295	3.029	30	40	BGEB	in-vitro
C=CC[n+]1cccc2cc(Br)ccc21	36381136	SAGWFDIHVLNITH-UHFFFAOYSA-N	249.131	3.076	30	40	BGEB	
C=CCOc1ccc(Br)cc1F	95915359	IRPYYEHPYKEALH-UHFFFAOYSA-N	231.064	3.153	30	40	BGEB	
CC#CCCN1CCC[C@@H]1Cc1ccccc1	95943130	SBLOHQPHGOTSFI-MRXNPFEDSA-N	227.351	3.107	30	40	BGEB	
COc1ccc(C=Nc2ccccc2)cc1	254597846	MSWPGMRTURVKRJ-UHFFFAOYSA-N	211.264	3.446	30	40	BGEB	
CCCC[C@]1(C(=O)OCC)OC12CCCCC2	2046210	SNHFRTAAHLOBQW-CQSZACIVSA-N	240.343	3.212	30	40	BGEB	
CN(C)/C=C\C(=O)c1cc(Cl)cc(Cl)c1	12357581	BKUHHZMAJCOLAZ-ARJAWSKDSA-N	244.121	3.251	30	40	BGEB	
N#C[C@H](c1c[nH]c2ccccc12)N1CCCCC1	19797948	PWLLIXJOQFRJEM-OAHLLOKOSA-N	239.322	3.218	30	40	BGEB	
C(=C/c1ccco1)\C=N\n1cnc2ccccc21	63373832	KADOUBPDHNFHQQ-KLKIZMIFSA-N	237.262	3.177	30	40	BGEB	
CCCCOc1cc(F)c(C#N)c(F)c1	91252275	DRMAQHPUVUFLAE-UHFFFAOYSA-N	211.211	3.015	30	40	BGEB	
CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	100059784	TVDMUSYVWJLIDK-PSOPSSQASA-N	234.339	3.019	30	40	BGEB	biogenic,in-vitro
O/N=C\C1c2ccccc2-c2ccccc21	104111621	HHXFPUAHUDLFEA-DHDCSXOGSA-N	209.248	3.259	30	40	BGEB	
CCN(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC	141927013	IUPFRAHKPNPJPI-SRDIGTRLSA-N	235.371	3.237	30	40	BGEB	
C=C(Cl)Cc1ccccc1C(=O)OCC	2567482	FFWHAZMHOOMSJT-UHFFFAOYSA-N	224.687	3.158	30	40	BGEB	
CC1=C/C(=N\Nc2nc3ccccc3[nH]2)CC1	5070739	PMBZEYGCQFJKBM-YBEGLDIGSA-N	226.283	3.071	30	40	BGEB	
Cc1cccc2cc(CC#N)c(Cl)nc12	11985262	ZEDZQMXGGDEFHF-UHFFFAOYSA-N	216.671	3.263	30	40	BGEB	
C=C(Br)Cc1ccccc1C	2567503	GVNSEMKTHSNJNN-UHFFFAOYSA-N	211.102	3.446	30	40	BGEB	
N#Cc1c(Cl)ncc2c1CCCCCC2	5670272	CBHJGEVVZVXYOS-UHFFFAOYSA-N	220.703	3.266	30	40	BGEB	
C=CCC(N)(CC=C)c1ccccc1C	6238414	KHQSIRMUSCZYDH-UHFFFAOYSA-N	201.313	3.301	30	40	BGEB	
Cc1ccc(-c2cnc(SCC#N)n2C)cc1	8793577	RXUQDXSRRHLBRZ-UHFFFAOYSA-N	243.335	3.011	30	40	BGEB	
O=C[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl	75422327	NDYSQFIMGLJBBL-XPUUQOCRSA-N	215.079	3.296	30	40	BGEB	
O/N=C1/CCCC/C1=C/c1ccccc1	8656015	RWOLAHHEUZXIJZ-MMQYBTMXSA-N	201.269	3.474	30	40	BGEB	
C=CCn1c([C@H]2CCCO2)nc2ccccc21	21782665	VJOJRRWROWMDJS-CYBMUJFWSA-N	228.295	3.074	30	40	BGEB	
Nc1ccc(/C=C\C(=N/O)c2ccccc2)cc1	33368408	YEWFNOQWQBJAKY-XYWKCAQWSA-N	238.290	3.161	30	40	BGEB	
CCN(CC)CC#Cc1cc(C)c(C)cc1C	95633886	RSLITTNDPCSQFA-UHFFFAOYSA-N	229.367	3.305	30	40	BGEB	
COc1ccc(/N=C\c2cc(C)n(C)c2C)cc1	408783288	MDTQOPHHEIFUPP-YBEGLDIGSA-N	242.322	3.401	30	40	BGEB	
COc1cccc(/C=N/c2ccccc2)c1O	3650269	FGQNBFMLKYWNIA-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
COc1cccc(/C=N/c2cccc(F)c2)c1O	5286768	ZTFWZCQOAOQTIB-CXUHLZMHSA-N	245.253	3.291	30	40	BGEB	
Cc1nc(Sc2ccccc2)ccc1C#N	72224217	HPVVWHLVVIBXKS-UHFFFAOYSA-N	226.304	3.413	30	40	BGEB	
CCc1[nH]nc(NCC(C)(C)CCC#N)c1C	95418834	OSCJBCAVUSUVON-UHFFFAOYSA-N	234.347	3.022	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1cccc(Cl)c1	95631770	XQOHRTOTUPODHM-LLVKDONJSA-N	238.714	3.091	30	40	BGEB	
N#CCN[C@H](c1ccc(Cl)cc1)C1CCC1	96491597	DHGKVZCLDWFYPK-ZDUSSCGKSA-N	234.730	3.294	30	40	BGEB	
C=C1C[C@]2(C[C@@H](C)CCC2=C(C)C)OC1=O	1575210	MWMLTGFFVGQSLF-HZMBPMFUSA-N	220.312	3.385	30	40	BGEB	
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1	3422768	JUIKXWAWMAJZRT-UHFFFAOYSA-N	236.274	3.119	30	40	BGEB	
O=CCc1ccc(SC(F)(F)F)cc1	82954686	SWAYNTPRMAWRBJ-UHFFFAOYSA-N	220.215	3.040	30	40	BGEB	
Cc1cnc([C@@H](C)Sc2cc(C#N)ccn2)o1	95457506	KMDWNUGVABFBEL-SECBINFHSA-N	245.307	3.103	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1cc(C)cc(F)c1	95632260	GVTHOHKYULDRMY-OAHLLOKOSA-N	234.314	3.427	30	40	BGEB	
O=C(/C=C(\O)c1ccccn1)c1ccc(F)cc1	103713043	DAIBLHFLSBWDRV-ZROIWOOFSA-N	243.237	3.003	30	40	BGEB	
Fc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	67199	UJTOULBUEAGANS-LZYBPNLTSA-N	243.237	3.305	30	40	BGEB	
N#Cc1c(-n2cccc2)sc2c1CCCC2	110979	ILTJBWKQAIWNLU-UHFFFAOYSA-N	228.320	3.289	30	40	BGEB	in-vitro
C=C(Br)CCC(=O)OC(C)(C)C	34542868	XGRJTGUVPIVGNK-UHFFFAOYSA-N	235.121	3.017	30	40	BGEB	
CC(C)Nc1cc(Br)ccc1C#N	39956465	YQVAKTNKNMKYEC-UHFFFAOYSA-N	239.116	3.141	30	40	BGEB	
CC(C)(C)CC(=O)c1ccc(C#N)c(F)c1	206730128	DOQGPMJPHBDMIJ-UHFFFAOYSA-N	219.259	3.316	30	40	BGEB	
C=CCCC(=O)NCc1ccc(-c2ccco2)o1	618255554	SPGDKGMXMXOJOS-UHFFFAOYSA-N	245.278	3.122	30	40	BGEB	
C=C(C)C(=O)OCCOC[C@H](CC)CCCC	1608926	SAXRPYBABMOZBC-CYBMUJFWSA-N	242.359	3.339	30	40	BGEB	
ON=C(c1ccc(F)cc1)c1ccc(F)cc1	4293852	HCKGQAZSGFSOBM-UHFFFAOYSA-N	233.217	3.191	30	40	BGEB	biogenic
CN(C)c1ccc(/N=C/c2ccccc2O)cc1	17380240	RUBPVOQOOZQXET-LFIBNONCSA-N	240.306	3.209	30	40	BGEB	
O=C(/C=C/c1ccccc1F)c1cccc(O)c1	32665931	RORKPAFAGITOSL-CMDGGOBGSA-N	242.249	3.427	30	40	BGEB	
Oc1ccc(/C=N/c2ccc(Cl)cn2)cc1	3100020	CRKJBYMMJYTRLT-VGOFMYFVSA-N	232.670	3.191	30	40	BGEB	
CCO/N=C/c1c[nH]c2c(CC)cccc12	3434615	PBCLXZVDRSXUNH-OQLLNIDSSA-N	216.284	3.101	30	40	BGEB	
O=C1C2=C(c3ccccc31)[C@H]1C=C[C@@H]2CC1	45028059	XHLVSOOUIPHCJY-VHSXEESVSA-N	208.260	3.233	30	40	BGEB	
CCCCOC(=O)[C@H]1O[C@]1(CC)c1ccccc1	1734116	HLROKBXNWOSXBL-UKRRQHHQSA-N	248.322	3.034	30	40	BGEB	
C=CCNCCOc1cc(Cl)ccc1Cl	4568352	FECNKXLBRBQXJI-UHFFFAOYSA-N	246.137	3.148	30	40	BGEB	
N#CC1(C(=O)Nc2ccc(Cl)cc2)CCCC1	7334558	FXCCSXJNLJPUSH-UHFFFAOYSA-N	248.713	3.362	30	40	BGEB	
Cn1c(/C=N/Cc2ccccc2)nc2ccccc21	12341678	SMXOMUYBDSSMES-SFQUDFHCSA-N	249.317	3.192	30	40	BGEB	
Cc1cc(C#C[Si](C)(C)C)ccc1F	238476430	GADWPOYGYYGAAZ-UHFFFAOYSA-N	206.336	3.363	30	40	BGEB	
C=CCCC(=O)N1CC[C@@H](c2ccsc2)C1	667646689	FGDXCQNDVHBALR-LLVKDONJSA-N	235.352	3.030	30	40	BGEB	
C=CCNC(=O)c1sc2cccc(F)c2c1C	8271740	RRDZKFYEEZVWLF-UHFFFAOYSA-N	249.310	3.265	30	40	BGEB	
N#Cc1ccc(NCc2ccc(Cl)s2)nc1	26727315	JOWBDDSASQFFBU-UHFFFAOYSA-N	249.726	3.280	30	40	BGEB	
N#Cc1ccc(-c2cccc(-c3ccn[nH]3)c2)nc1	32498364	BMERQTBANIIULW-UHFFFAOYSA-N	246.273	3.010	30	40	BGEB	
Cc1ccc2c(c1)CCCN2CCCCC#N	42224818	PMWCIPMHUNPKTJ-UHFFFAOYSA-N	228.339	3.442	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1cccc(C)c1C	95632020	WTDQVRUMQGKINT-CQSZACIVSA-N	232.323	3.054	30	40	BGEB	
Cc1ccc(C#CB(OC(C)C)OC(C)C)cc1	169807627	MHBUORZWUHUUFZ-UHFFFAOYSA-N	244.143	3.224	30	40	BGEB	
C=CCOc1c(C#N)cc(Cl)cc1OCC	225290067	UFZMJCBVPLDAIW-UHFFFAOYSA-N	237.686	3.175	30	40	BGEB	
C=Cc1cccc(Oc2ccncc2C#N)c1	685937260	FADZJBKLQXMXPB-UHFFFAOYSA-N	222.247	3.389	30	40	BGEB	
N#Cc1cccc(/C=C2/C(=O)Nc3ccccc32)c1	14176243	JROKKXRJUUPFQF-NTEUORMPSA-N	246.269	3.051	30	40	BGEB	
N#C[C@@H]1C(=O)c2ccccc2CC12CCCC2	207055	ACXBTIAOZQVLNL-CYBMUJFWSA-N	225.291	3.126	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccc(F)cc2)c1	524213	OIBODIYAECWOGN-OQLLNIDSSA-N	244.225	3.485	30	40	BGEB	
CCC(C)(C)C(=O)c1ccccc1C#N	2514180	YGVNXUHHGVNJFA-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
CCc1ccc(O)c(/N=C/c2ccccc2O)c1	13130588	WXSWASZSRDEVLW-MHWRWJLKSA-N	241.290	3.411	30	40	BGEB	
CCCC[C@@H](CC)COC(=O)CCS	25624772	SUODCTNNAKSRHB-SNVBAGLBSA-N	218.362	3.066	30	40	BGEB	in-vitro
N#Cc1ccc2ccc(C(F)(F)F)cc2n1	62610858	LAVRDEKJWSGNPB-UHFFFAOYSA-N	222.169	3.125	30	40	BGEB	
CS[C@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1	195535330	UBNUQBFDKVSMKQ-GWCFXTLKSA-N	247.367	3.039	30	40	BGEB	
CCOc1c(C)cc(Br)cc1C#N	225286867	DKOSYDWHJYBDLU-UHFFFAOYSA-N	240.100	3.028	30	40	BGEB	
N#Cc1cccc(/C=N/c2ccc(Cl)cc2)n1	4264984	LJZCNYQDQRXMGM-CXUHLZMHSA-N	241.681	3.357	30	40	BGEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccco1	5186784	LHCJQBDIYIYLGP-BQYQJAHWSA-N	243.218	3.084	30	40	BGEB	
CCc1cc2c(S[C@H](C)C#N)ncnc2s1	9882264	WZMLJRPNMUDXMZ-SSDOTTSWSA-N	249.364	3.258	30	40	BGEB	
Cc1ccc(C(=O)Nc2ccc(C#N)cc2)s1	12871223	WGBHCWQYWCBYMM-UHFFFAOYSA-N	242.303	3.181	30	40	BGEB	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	56897668	KAVGMUDTWQVPDF-UHFFFAOYSA-N	238.024	3.382	30	40	BGEB	world
C=CC[C@H](CC)C(=O)Nc1ccccc1	72233896	LQXJNCCNXOUNDO-NSHDSACASA-N	203.285	3.227	30	40	BGEB	
CCCCCCCOC(=O)[C@H](N)c1ccccc1	85895615	XBOAIOYOYBSEOO-CQSZACIVSA-N	249.354	3.200	30	40	BGEB	
CC/C(Cl)=N\OC(=O)Nc1ccccc1F	100157229	UOQQZSOLDXMFNG-NTEUORMPSA-N	244.653	3.337	30	40	BGEB	
CC(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F	146153183	MLDJDNUJQREBNE-VKHMYHEASA-N	246.097	3.151	30	40	BGEB	
Cc1occc1[S@](=O)CCCC(C)(C)C#N	189638295	XLKASWOPJXSCSM-MRXNPFEDSA-N	239.340	3.026	30	40	BGEB	
Cc1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1C	1607913	WNTDZWYADCBUCU-MYSGNRETSA-N	245.366	3.083	30	40	BGEB	
C=CCn1c(S)nnc1CCCCCCC	2371338	IISYDPDYJXBUCV-UHFFFAOYSA-N	239.388	3.266	30	40	BGEB	
C=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)O	4104813	VZTBSJNBYKYYRW-SWLSCSKDSA-N	246.306	3.136	30	40	BGEB	biogenic,in-vitro
O/N=C1\CCCC2=C1C[C@H]1CCCC[C@H]1O2	4476449	VYOLIGMUJMNWIA-NSBWFAFESA-N	221.300	3.234	30	40	BGEB	
C=CCc1ccc(O)c(-c2cc(O)ccc2O)c1	14680206	KIQCVMGDSBIIGW-UHFFFAOYSA-N	242.274	3.199	30	40	BGEB	biogenic,in-vitro
CC(C)C[C@@H](C)Nc1cccc(C#N)c1	19922089	CLFNKVHSELEZAM-LLVKDONJSA-N	202.301	3.405	30	40	BGEB	
N#CC1(c2ccc(Br)c(F)c2)CC1	34639061	KVWJVBSLLYGPIM-UHFFFAOYSA-N	240.075	3.143	30	40	BGEB	
CC(C)Nc1ccc(C#N)c(C(F)(F)F)c1	36805539	OUASCHIBWACYOB-UHFFFAOYSA-N	228.217	3.397	30	40	BGEB	
c1ccc2c(c1)[C@@H]1C[C@@H]2[C@@]23O[C@@]12[C@@H]1CC[C@@H]3C1	101003364	GGSPSFJXXSUPBZ-GUATVOGLSA-N	224.303	3.209	30	40	BGEB	
CCCCCn1c(C#N)cc(N)c1CCC	225852865	MHEOXPOSUAAGGR-UHFFFAOYSA-N	219.332	3.085	30	40	BGEB	
N#CC[C@@H](c1ccc(F)cc1)c1ccco1	506614	NADGEVLJVVBEIP-LBPRGKRZSA-N	215.227	3.464	30	40	BGEB	
Clc1ccccc1/C=N\N=C/c1ccco1	8637354	CNXJIVDSFZBVPF-SFGFDRCGSA-N	232.670	3.386	30	40	BGEB	
CC1=C2CC[C@]3(C)C(=CC[C@@H]3O)[C@]2(C)CCC1=O	8656048	CECRYSXEWPEPGN-ARFHVFGLSA-N	246.350	3.163	30	40	BGEB	
FC(F)(F)C(C(F)(F)F)C(F)(F)F	59041671	IMRLDNHHTCXOOR-UHFFFAOYSA-N	220.034	3.290	30	40	BGEB	
COc1ccc(-c2ccccc2)c(C#N)c1	85483711	XCABJPHZVKTLOY-UHFFFAOYSA-N	209.248	3.234	30	40	BGEB	
C=CCCC(=O)Nc1cncc(Cl)c1Cl	95994039	CEVPUBDJYUJDHF-UHFFFAOYSA-N	245.109	3.293	30	40	BGEB	
COc1cc(/C=N\Cc2ccccc2)ccc1O	103047379	XZTDMZANGPZBKV-WJDWOHSUSA-N	241.290	3.020	30	40	BGEB	
CCCCCN1C(=O)[C@H](CC#N)c2ccccc21	218748405	DUDNZKBAKRKIRE-CYBMUJFWSA-N	242.322	3.221	30	40	BGEB	
Cc1cccc(-n2c(C)cc(C#N)c2C)c1	32012407	ZPLFGGQTJVDQCG-UHFFFAOYSA-N	210.280	3.274	30	40	BGEB	
N#Cc1ccc(C2CC2)cc1Br	72193365	VQNMIDBWDLAFFR-UHFFFAOYSA-N	222.085	3.198	30	40	BGEB	
C#CCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	758856331	RLYTVTAGVDZFEM-ZDUSSCGKSA-N	244.334	3.165	30	40	BGEB	
N#C[C@@H]1C(=O)c2ccccc2[C@@H]1c1ccccc1	1700916	JQITZNWYBYBXNR-GJZGRUSLSA-N	233.270	3.155	30	40	BGEB	
C=C(C)[C@H]1CC[C@@H](C)O[C@H]1CN1CCCCC1	4728804	HBGZKWRENUTODV-KFWWJZLASA-N	237.387	3.232	30	40	BGEB	
O=C1CCCC(Nc2ccc(F)cc2)=C1Cl	5224120	AXXDXMAJLSNLRU-UHFFFAOYSA-N	239.677	3.441	30	40	BGEB	
C(=N/Cc1ccco1)\c1ccc2[nH]ccc2c1	19894267	XDJMQXPAFYHGPD-OQLLNIDSSA-N	224.263	3.380	30	40	BGEB	
CC[C@@](C)(NCCCCC#N)c1nccs1	72683287	HSZQKGSFGHMWHG-GFCCVEGCSA-N	237.372	3.052	30	40	BGEB	
C[C@@H](NCCCC#N)c1ccc(F)cc1Cl	96491910	HIOONFZSCRNDPK-SECBINFHSA-N	240.709	3.433	30	40	BGEB	
CCCCCCCCCCCCS(N)(=O)=O	100311647	COMFSPSZVXMTCM-UHFFFAOYSA-N	249.420	3.196	30	40	BGEB	
N#CC1(C(=O)Nc2cccc3ccccc23)CC1	126230137	ASCIFHLJHRCKAF-UHFFFAOYSA-N	236.274	3.082	30	40	BGEB	
C=CCn1c(-c2ccccc2)c[nH]c1=S	4102753	HTTGXBLUWOXTPY-UHFFFAOYSA-N	216.309	3.399	30	40	BGEB	
C1=CC[C@H](/C=N\Nc2ccccc2)CC1	4802604	RLOFJUDTUOQRFG-PBBNAPBQSA-N	200.285	3.441	30	40	BGEB	
CO/N=C(\C)[C@H]1C[C@H]1c1ccc(Cl)cc1	12350861	GFOPFLIRWQXMEB-DSKYJVPWSA-N	223.703	3.466	30	40	BGEB	
C/C(=N\C1CCCCC1)c1ccc(O)cc1O	16927441	ZSBMHPAWJUSQDW-XNTDXEJSSA-N	233.311	3.240	30	40	BGEB	
C=C(Cl)CSc1nc(C2CCCC2)n[nH]1	21807420	IWURVWCWYCQDHC-UHFFFAOYSA-N	243.763	3.307	30	40	BGEB	
N#CCCCOc1cccc(Cl)c1F	95734083	XBTYWMGMPNTGRJ-UHFFFAOYSA-N	213.639	3.162	30	40	BGEB	
C=CCSc1cc(C)nc(SCC=C)n1	5744144	WBCLNUKRIMMDEV-UHFFFAOYSA-N	238.381	3.341	30	40	BGEB	
Cc1ccc2nc(Cl)c(/C=N/O)cc2c1	6541975	DTWNSUSFVYDJPO-AWNIVKPZSA-N	220.659	3.005	30	40	BGEB	
N#CCC(=O)c1cc(Cl)ccc1Cl	19476450	SBRBBYORYGKRDP-UHFFFAOYSA-N	214.051	3.090	30	40	BGEB	
CCCCN(CC)C(=O)Nc1ccc(C#N)cc1	40067676	DAONTQDOTLHITP-UHFFFAOYSA-N	245.326	3.212	30	40	BGEB	
C=CC[C@H]1CC=C(Br)[C@H](CC=C)N1	55107224	LGNKGKDUJMBEBL-ONGXEEELSA-N	242.160	3.148	30	40	BGEB	
N#Cc1cccc(SC[C@@H]2CCCCO2)c1	95965518	YEDWSOLSTPVWLL-LBPRGKRZSA-N	233.336	3.219	30	40	BGEB	
C=CCOc1cc(Br)ccc1F	96543419	LALXGWSOYOLAFL-UHFFFAOYSA-N	231.064	3.153	30	40	BGEB	
C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	100061168	IAXXETNIOYFMLW-JTNHKYCSSA-N	222.328	3.321	30	40	BGEB	
C[C@H]1CCC[C@@H](NCCCSCC#N)[C@@H]1C	162959466	SKYVDQHQRYXQAM-YNEHKIRRSA-N	240.416	3.048	30	40	BGEB	
CN(C)/C=N/C1CCC(C(C)(C)C)CC1	17000065	WAGLFJVCCDGXDP-GXDHUFHOSA-N	210.365	3.181	30	40	BGEB	
N#CCOc1ccc(OCc2ccccc2)cc1	19505150	VRFUWGXTKRQBGN-UHFFFAOYSA-N	239.274	3.168	30	40	BGEB	
C=C(Cl)CCc1cc(OC)ccc1OC	43208792	ZHFTUOZOKRHVRW-UHFFFAOYSA-N	226.703	3.389	30	40	BGEB	
F/C(=C(/F)C(F)(F)F)[C@@H](F)C(F)F	97949823	PXHPMSUXBSIIAN-TXTHVXSISA-N	214.055	3.303	30	40	BGEB	
C=C(C)C(=O)c1ccc(OC(F)(F)F)cc1	169179810	YACOZIGULOMOHL-UHFFFAOYSA-N	230.185	3.344	30	40	BGEB	
CC1(C)OB(C2(C3CC3)CC2)OC1(C)C	198063759	XIVZDSUKXDMVQH-UHFFFAOYSA-N	208.110	3.023	30	40	BGEB	
CCOc1ccc(NC2=CC(=O)C[C@H](C)C2)cc1	5196997	QDJHGRRRIABEAS-LLVKDONJSA-N	245.322	3.380	30	40	BGEB	
C=CCn1c(-c2nnc(C)o2)cc2ccccc21	7451418	KAAUBHVNHBCOHY-UHFFFAOYSA-N	239.278	3.186	30	40	BGEB	
Cc1ccc(NCc2cccc(C#N)c2)cc1	19964400	QKALQBHNRQLVME-UHFFFAOYSA-N	222.291	3.479	30	40	BGEB	
Fc1cc(F)c(F)c(OC(F)(F)F)c1F	95215665	SMQXDAPQXHZSKH-UHFFFAOYSA-N	234.070	3.142	30	40	BGEB	
CC[C@]1(C)CCCN(C[C@H](C#N)CCC#N)CC1	95409344	MDUQCWOWADQALL-LSDHHAIUSA-N	247.386	3.332	30	40	BGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(F)cc1	95632469	OGATVVRSGDWOEY-IUODEOHRSA-N	234.314	3.364	30	40	BGEB	
CB(Oc1ccccc1)Oc1ccccc1	197925891	AVGZCZMKFOIFHK-UHFFFAOYSA-N	212.057	3.262	30	40	BGEB	
COc1cccc(N/C=C2/CCCCC2=O)c1	409092512	WPYSIKYPLIHJSQ-KHPPLWFESA-N	231.295	3.134	30	40	BGEB	
O=C(/C=C/Nc1ccc(O)cc1)c1cccs1	409350349	SPFDQZLJEITHBB-BQYQJAHWSA-N	245.303	3.262	30	40	BGEB	
CC(=O)/C=C(\CC(C)C)OC(=O)c1ccccc1	16968656	HEWGBYDMPBZSRB-GXDHUFHOSA-N	246.306	3.362	30	40	BGEB	
N#CC1(c2c(F)cccc2Cl)CCC1	34940467	DCOVYAOTDYMUFO-UHFFFAOYSA-N	209.651	3.424	30	40	BGEB	
CCO[C@@H](C)OCC#Cc1cc(C)ccc1C	95633552	FYXIIHPUYIJUNH-CQSZACIVSA-N	232.323	3.054	30	40	BGEB	
Oc1ccccc1/C=N/C1CCCCC1	100177838	QLWOGCDDZGSXDU-GXDHUFHOSA-N	203.285	3.144	30	40	BGEB	
O=C1C=C2CC[C@H]([C@H]3CCCC3=O)C[C@H]2CC1	1674388	FEAAVYYTBKIDNS-SCDSUCTJSA-N	232.323	3.061	30	40	BGEB	
Fc1ccc(N/N=C/c2cccc(F)c2)cc1	5418000	CHSMIBXFYAEGRQ-CXUHLZMHSA-N	232.233	3.411	30	40	BGEB	
N#Cc1c(Br)ccc2ccccc12	71256853	PWQXTGXNSBDWEZ-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(C)c(F)c1	95633700	VHXGXGDEUKJXFV-AWEZNQCLSA-N	234.314	3.427	30	40	BGEB	
Cc1ccc(SC(C)(C)/C=N/O)cc1	100143781	YAPQSUOWUKDQRS-XYOKQWHBSA-N	209.314	3.326	30	40	BGEB	
CCCCC(=O)c1ccc(C#N)c(F)c1	308802246	NEBNBKNMXNPBHG-UHFFFAOYSA-N	205.232	3.070	30	40	BGEB	
O=C1/C(=C\c2ccccc2O)Cc2ccccc21	160647	MTRGPBISOZJVME-RAXLEYEMSA-N	236.270	3.215	30	40	BGEB	
N#C[C@@H](C(=O)O)C1(c2ccccc2)CCCCC1	1567772	HVKWHGWTODVXJE-ZDUSSCGKSA-N	243.306	3.113	30	40	BGEB	
N#CCCCCC(=O)c1ccc(F)cc1	2378519	WMXFZAQIDKAOBL-UHFFFAOYSA-N	205.232	3.092	30	40	BGEB	
N#CCCCCCC(=O)c1ccc(F)cc1	2392792	WWJRSOFETDLNSG-UHFFFAOYSA-N	219.259	3.482	30	40	BGEB	
C#CCC(C)(C)CC(=O)CC(=O)c1ccccc1	26896995	DJCPYEGHDHDAER-UHFFFAOYSA-N	242.318	3.268	30	40	BGEB	
C[C@](C#N)(NCc1ccccc1)c1ccccc1	31937700	HLFDNKVYUJIQJD-MRXNPFEDSA-N	236.318	3.215	30	40	BGEB	
N#Cc1cc(NC(=O)c2ccoc2)ccc1Cl	40023493	BEGCBKMAPOXLTL-UHFFFAOYSA-N	246.653	3.057	30	40	BGEB	
CCCc1ccc(-c2cc(CC#N)n[nH]2)cc1	72220382	PQBWEDZJGKEFEG-UHFFFAOYSA-N	225.295	3.095	30	40	BGEB	
C/C(=C\C(=O)CC(F)(F)F)CC(F)(F)F	95917643	WJDQWIRUUMDSKH-GORDUTHDSA-N	234.139	3.407	30	40	BGEB	
N#Cc1cc(Cl)cnc1SC(F)(F)F	95918437	OFTFDFUSQVGDQW-UHFFFAOYSA-N	238.621	3.219	30	40	BGEB	
CC1CC(C#N)(COCC2CCCC2)C1	218782736	HGJZRRUMCIABOA-UHFFFAOYSA-N	207.317	3.133	30	40	BGEB	
C=CCn1c(C=O)ccc1CCc1ccccc1	226028752	QGBYADCZHIUREF-UHFFFAOYSA-N	239.318	3.272	30	40	BGEB	
N#Cc1ccc(Cl)n2c1nc1ccccc12	5532816	XAKLTNZTNFMAMY-UHFFFAOYSA-N	227.654	3.013	30	40	BGEB	
CN(C)C[C@H]1CCC/C(=C\c2ccccc2)C1=O	6002414	NMUPYXWTUNJHMK-ATGUSINASA-N	243.350	3.001	30	40	BGEB	
Clc1ccccc1/C=N/Nc1ccncc1	6402669	IPTNVQPLXGMYKR-OQLLNIDSSA-N	231.686	3.181	30	40	BGEB	
Cc1ccccc1-n1c(C)cc(C#N)c1C	32012406	SRBNLMYVFVOVOC-UHFFFAOYSA-N	210.280	3.274	30	40	BGEB	
FC(F)(F)[C@@H]1C[C@H](S)c2ccccc2O1	43464970	BTTWZRLWHSQWAO-IUCAKERBSA-N	234.242	3.371	30	40	BGEB	
C=CCNC(=O)Nc1cccc(C(C)C)c1	43551771	IXWXQZSKFBNECL-UHFFFAOYSA-N	218.300	3.118	30	40	BGEB	
CCCCCCCCCC[C@@H](O)CC(=O)OC	100501509	MBIWBGYNTOAAKH-CYBMUJFWSA-N	244.375	3.441	30	40	BGEB	
C=CCN(C(=O)OC(C)(C)C)c1cc(C)ccn1	114722907	YRHLEYJJTPEQPA-UHFFFAOYSA-N	248.326	3.318	30	40	BGEB	
C=CCn1c(C=O)ccc1Cc1ccc(C)cc1	226029762	SLDKUAKNYNRRMX-UHFFFAOYSA-N	239.318	3.386	30	40	BGEB	
CN(C)/C=N/c1ccc2c3c(cccc13)CC2	1697715	ODULCNLUJFVAPL-MHWRWJLKSA-N	224.307	3.160	30	40	BGEB	
C[N+]1=C(CCCC#N)c2ccccc2CC1(C)C	3207661	DCMZGBGBXFRSEZ-UHFFFAOYSA-N	241.358	3.147	30	40	BGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccccc1	12973291	MBFBZNRYFRIKBJ-NSHDSACASA-N	223.279	3.126	30	40	BGEB	
N#Cc1cccnc1NCc1ccc(Cl)cc1	19797694	APMKHZVISOWZHJ-UHFFFAOYSA-N	243.697	3.219	30	40	BGEB	
C=C(C)[C@@H]1CCCCN1C(=O)OC(C)(C)C	72208003	VWYJWFHIYGFGRS-NSHDSACASA-N	225.332	3.352	30	40	BGEB	
Cc1cccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c1	95096080	WDODZKVZDBCOSZ-GHMZBOCLSA-N	246.228	3.014	30	40	BGEB	
C=C[C@]12CCCC[C@H]1C/C(=C(\O)OC)C(=O)C2	104278695	LKKIRWFJCSZMQZ-JJXMIQPDSA-N	236.311	3.128	30	40	BGEB	
CCCC/C=C(\C)[C@](C#N)(CC)C(=O)OC	1716502	ZWPHRSLOLKGUMA-YGNAEDSMSA-N	223.316	3.216	30	40	BGEB	
C=C(Br)CCCCCCOC(C)=O	2579421	QGDPXGXDTUGITR-UHFFFAOYSA-N	249.148	3.409	30	40	BGEB	
C#CCC1(C(=O)Nc2ccc(F)cc2C)CCC1	95444802	HATJEYJCXZQHLQ-UHFFFAOYSA-N	245.297	3.266	30	40	BGEB	
C=C(Br)Cc1cc(F)ccc1F	953063754	GHQRMYOLRMENAW-UHFFFAOYSA-N	233.055	3.416	30	40	BGEB	
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	3159526	CVUANYCQTOGILD-BHPKHCPMSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
CCOC(=O)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C	4831203	MGYUDYLQOPHWNT-FSSNONLISA-N	223.316	3.430	30	40	BGEB	
CCCCCCCCCN1CCCNCC1	59088117	ANCIRXRHWXDYNK-UHFFFAOYSA-N	226.408	3.032	30	40	BGEB	
C[C@H](NCCCC#N)c1ccc(F)c(Cl)c1	96491169	MUGFIHXYKKSPGJ-VIFPVBQESA-N	240.709	3.433	30	40	BGEB	
Cc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1	5542512	QUAFWSHJZCQWDS-JQIJEIRASA-N	241.290	3.122	30	40	BGEB	
CN1CCC/C1=C/C(=O)c1ccc(Cl)cc1	17064263	HBAWWAIRGICCEX-XFXZXTDPSA-N	235.714	3.132	30	40	BGEB	
CN(CC#N)C(c1ccccc1)c1ccccc1	53399551	VVRKHLSBWPNCNF-UHFFFAOYSA-N	236.318	3.231	30	40	BGEB	
N#CC1(c2cc(Br)ccc2F)CC1	75934313	NYSDCOZMPTYDKV-UHFFFAOYSA-N	240.075	3.143	30	40	BGEB	
CC1(C)CC(/N=C/c2ccccc2)CC(C)(C)N1	348870	YVVVYQQFDXOGPE-SFQUDFHCSA-N	244.382	3.415	30	40	BGEB	
C=CCc1cc(Cl)ccc1OC(=O)N(C)C	1653105	HURXEQUUKDZSTL-UHFFFAOYSA-N	239.702	3.129	30	40	BGEB	
C/C(=N\O)c1cnc(-c2ccccc2)s1	100067442	JEKABEGQMLCRNB-MDWZMJQESA-N	218.281	3.008	30	40	BGEB	
N#C[C@H]1CC(c2ccc(Cl)cc2Cl)=NO1	217836983	DTIDVBLWQVDBDA-SSDOTTSWSA-N	241.077	3.010	30	40	BGEB	
N#Cc1cc2c(cc1C#N)Oc1ccccc1O2	578980	QASYMFFHVIZHGH-UHFFFAOYSA-N	234.214	3.328	30	40	BGEB	
COc1ccc([C@H]2/C(=N/O)CCC[C@@H]2C)cc1	17129371	WOQDQFVGOXQPPQ-VXKIHYLNSA-N	233.311	3.429	30	40	BGEB	
CC[N+](/C=C/C(=O)c1ccccc1)(CC)CC	157968	UNNNNEQEEUNECI-OUKQBFOZSA-N	232.347	3.260	30	40	BGEB	
Fc1ccc(/N=C/c2ccco2)c(F)c1	5770286	ACAGMCQMBPIOST-VGOFMYFVSA-N	207.179	3.308	30	40	BGEB	
N#C[C@@H](NCCc1ccccc1)c1ccccc1	19986922	UFTCLJPFCVHRNP-MRXNPFEDSA-N	236.318	3.084	30	40	BGEB	in-vitro
C/C=C\C(=O)c1cccc(Br)c1	42394554	NHMLNHIQDXWXAK-RQOWECAXSA-N	225.085	3.208	30	40	BGEB	
Cc1ccc(C#N)c(OC2CCCC2)c1	51598306	DNSCQTJIPQIHNA-UHFFFAOYSA-N	201.269	3.188	30	40	BGEB	in-vitro
N#Cc1ccc(N(C(=O)O)c2ccccc2)cc1	87492926	MKKLVVXNYHPECJ-UHFFFAOYSA-N	238.246	3.374	30	40	BGEB	
C[C@H]1CC(Nc2ccc(F)cc2C#N)C[C@H](C)O1	89527369	VWKUAMJGPYYNQO-UWVGGRQHSA-N	248.301	3.065	30	40	BGEB	
CCO/N=C(\c1ccc(C2CC2)nc1)C1CC1	4051305	AMTWJXADDMWGTC-PEZBUJJGSA-N	230.311	3.110	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C/c2cccs2)c(O)c1	4656929	MJZZUCCBFDGKIY-KPKJPENVSA-N	248.263	3.113	30	40	BGEB	
C=CCNC(=O)c1sc2ccccc2c1C	7949431	OLIRHRKLLOVKAL-UHFFFAOYSA-N	231.320	3.126	30	40	BGEB	
O=[N+]([O-])c1cc(/C=N/c2ccccc2)ccc1O	25665277	YILSMUQWQWNQDW-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
CC(C)(CCC#N)CN1C[C@H]2CC=CC[C@@H]2C1	93591311	NUIJPGIJZNLCHS-ZIAGYGMSSA-N	232.371	3.214	30	40	BGEB	
C/C(Cl)=N/OC(=O)Nc1ccc(C)cc1	100228927	NRJKJMFPUGFIKJ-JYRVWZFOSA-N	226.663	3.116	30	40	BGEB	
COc1cc(C)c(C(=O)C=C(C)C)cc1C	234812071	WETXQLFYXWICHR-UHFFFAOYSA-N	218.296	3.461	30	40	BGEB	
COc1ccc(Cl)c(C(=O)C=C(C)C)c1	308804657	NSVRPVXTGIHYCS-UHFFFAOYSA-N	224.687	3.498	30	40	BGEB	
C=CC#CC(C)(C)c1ccc(O)c(C)c1	3093372	FCTUZZAZGBFESQ-UHFFFAOYSA-N	200.281	3.168	30	40	BGEB	
N#Cc1ccc(CSc2ccccn2)cc1	5572594	LLAOBQRLIQOZLB-UHFFFAOYSA-N	226.304	3.246	30	40	BGEB	
C=CCNC(=S)Nc1cc(Cl)ccc1C	6488221	IQLHMKRSWGNLOK-UHFFFAOYSA-N	240.759	3.121	30	40	BGEB	
CC(C)[C@H](C)Nc1cccc(F)c1C#N	35134952	RXJLDKHFLKFRLL-VIFPVBQESA-N	206.264	3.154	30	40	BGEB	
CC(C)(C)C(=O)n1cc(C#N)c2ccccc21	49820425	CHGBXDDJJZXQSR-UHFFFAOYSA-N	226.279	3.199	30	40	BGEB	
CN(Cc1ccccc1)c1cccc(C#N)c1	59183941	MQEZKGNWOQOWON-UHFFFAOYSA-N	222.291	3.195	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1cc(F)ccc1C	95632400	BYACHBYVCHHWEU-OAHLLOKOSA-N	234.314	3.427	30	40	BGEB	
COc1cccc(/C=C/C(=O)c2ccc(C)o2)c1	14201514	FKHKBUYCDPAHCI-BQYQJAHWSA-N	242.274	3.493	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N\c1ccccc1	16971159	BBAZSPGQKPGVIJ-UVTDQMKNSA-N	226.235	3.345	30	40	BGEB	
CC(=O)[C@H](C#N)c1c(Cl)cccc1Cl	36379622	HZFPWBVJYDZQSF-ZETCQYMHSA-N	228.078	3.190	30	40	BGEB	in-vitro
CO[C@@H](C)c1c(C)oc2cc(C#N)c(C#N)cc12	78547651	JMQKCWHEACMDHL-QMMMGPOBSA-N	240.262	3.192	30	40	BGEB	
N#Cc1ccccc1Cn1ccc(-c2ccco2)n1	216690817	XUCGSEGFGNDTPK-UHFFFAOYSA-N	249.273	3.063	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CC1CCCC1	620317775	XIBUXGPXYRAHOP-OKILXGFUSA-N	233.355	3.276	30	40	BGEB	
C=CCOC(=O)Oc1ccc(Cl)cc1	1641061	VQLKYCRDMAFZRI-UHFFFAOYSA-N	212.632	3.041	30	40	BGEB	
CCCCCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1	1733604	OWNYXFZWMKXXAU-ZFWWWQNUSA-N	248.322	3.034	30	40	BGEB	
C=CCSc1nnc(C)n1-c1ccc(C)cc1	4354763	XZDKNYVTOZQDFC-UHFFFAOYSA-N	245.351	3.162	30	40	BGEB	
C[C@@H]1CN(C)[C@H](C)C[C@@H]1/C=N/Cc1ccccc1	4785683	HVZOFNAOZVRNQQ-XSSJVDGRSA-N	244.382	3.234	30	40	BGEB	
N#C[C@H](Nc1ccc(F)cc1)c1ccco1	7736490	DLOVFNTYFZXENF-NSHDSACASA-N	216.215	3.095	30	40	BGEB	
N#CC(F)(F)c1cccc(Br)c1	68576813	HYIOGAKTOAKYSU-UHFFFAOYSA-N	232.027	3.064	30	40	BGEB	
CCCC[C@@H](O)C#Cc1cc(C)cc(F)c1	95632288	IUZVLBPZFKNSHU-CQSZACIVSA-N	220.287	3.037	30	40	BGEB	
NC(=S)c1ccccc1/N=C\c1cccs1	104199362	RSSYVFSJNJKHSZ-ZSOIEALJSA-N	246.360	3.133	30	40	BGEB	
CC1(C)OB([C@H]2C[C@H]3CC[C@H]2C3)OC1(C)C	514251813	CNSYSSKZSIOBBT-DCAQKATOSA-N	222.137	3.269	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cccs1	620317484	SOAPMPMTVGYGGH-TXEJJXNPSA-N	247.363	3.000	30	40	BGEB	
C=C(C)Oc1ccc2c(C)cc(=O)oc2c1	156098	KIRICTAPFKQQMJ-UHFFFAOYSA-N	216.236	3.014	30	40	BGEB	
CCO/C=N/c1sc2c(c1C#N)CC[C@H](C)C2	2296614	IEHONSQTXGWTKD-HVIDBACLSA-N	248.351	3.441	30	40	BGEB	
C/C(=C/C(=O)CC(F)(F)F)CC(F)(F)F	8698346	WJDQWIRUUMDSKH-DJWKRKHSSA-N	234.139	3.407	30	40	BGEB	
COc1ccc(-c2ccccc2)cc1CC#N	44369040	MMDWRCDOLDQUSI-UHFFFAOYSA-N	223.275	3.428	30	40	BGEB	
O=C(/C=C/Nc1ccccc1O)c1cccs1	218413550	XJYCVMQWBXMWFO-BQYQJAHWSA-N	245.303	3.262	30	40	BGEB	
C=CCCC(=O)c1cc(C)c(OC)cc1C	382672702	CDOTVNISDVOBSZ-UHFFFAOYSA-N	218.296	3.461	30	40	BGEB	
C=C1CC(C)(C)[C@H](c2ccccc2)OC1=O	2031810	UNKRPXTYEKVFCV-LBPRGKRZSA-N	216.280	3.257	30	40	BGEB	
C=C(C)CN[C@@H](C[C@H]1CCOC1)c1ccccc1	96492222	IDGQVLZDIUNRCE-ZBFHGGJFSA-N	245.366	3.320	30	40	BGEB	
CN(C)c1ccc(/C=N/c2ccc(C#N)cc2)cc1	288335	WADFRUHCCOUNGW-LDADJPATSA-N	249.317	3.375	30	40	BGEB	
Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C	1802814	SSRRDLNQKDKGGZ-UHFFFAOYSA-N	238.294	3.048	30	40	BGEB	
CCCCC(=N\O)/C(=N/O)c1ccc(CC)cc1	6203120	ARWQDTILOCZPGD-WXUKJITCSA-N	248.326	3.448	30	40	BGEB	
C=CCSc1nc2c(cc1C#N)C[C@H](C)CC2	39326200	MRERSAPGTQMIEW-SNVBAGLBSA-N	244.363	3.356	30	40	BGEB	
O=C1C(c2ccccc2)=C(O)[C@@H]2CCCC[C@H]12	100238479	BBDRHFLHKPREMA-NEPJUHHUSA-N	228.291	3.345	30	40	BGEB	
CCn1c(C#N)cc(N)c1Oc1cccc(C)c1	225879731	YEODCVSWUAJDPO-UHFFFAOYSA-N	241.294	3.063	30	40	BGEB	
N#Cc1cccc(/N=C/c2cccc(O)c2)c1	566878	QHKCVUVGJUPMQH-MHWRWJLKSA-N	222.247	3.014	30	40	BGEB	
Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N	6069749	OUKJZHRCKQJXSU-UHFFFAOYSA-N	217.312	3.373	30	40	BGEB	in-vitro
N#Cc1cccc(/C=C/C(=O)c2ccccc2)c1	12883746	LKMOKFNKFOVCBE-MDZDMXLPSA-N	233.270	3.454	30	40	BGEB	
N#CC[C@](O)(c1ccc(Cl)cc1)C(F)(F)F	261105592	DWTBMFYQRICHFK-VIFPVBQESA-N	249.619	3.004	30	40	BGEB	
CCOc1ccccc1N/C=C1/CCCC1=O	409180522	YYCYTSPGNDUJLZ-KHPPLWFESA-N	231.295	3.134	30	40	BGEB	
C/C=C/C(=O)c1ccc(OC(F)(F)F)c(F)c1	575242945	NTJMVBUSSIEGGA-NSCUHMNNSA-N	248.175	3.483	30	40	BGEB	
CCC(/C=N/Nc1nc2ccccc2[nH]1)CC	4865017	RJBNWYSGKICRPW-NTEUORMPSA-N	230.315	3.397	30	40	BGEB	
C=C(C)Cn1c(-c2cccs2)n[nH]c1=S	5685832	XPMCJTVMOPHXLA-UHFFFAOYSA-N	237.353	3.245	30	40	BGEB	
O=C1CCC[C@@H]2O[C@@H]2[C@@H]2CCCCCC[C@@H]12	6613461	DXUOWLFRAIQUSP-MHDGFBEUSA-N	222.328	3.093	30	40	BGEB	
C(=N\N=C\C=C\c1ccccc1)\c1ccco1	8637358	GWHLZYGETBYPAP-UDIVQXTISA-N	224.263	3.398	30	40	BGEB	
Cc1c(Cl)cccc1C#CC1(O)CCCC1	95631590	MPHLBCIMHMRNFS-UHFFFAOYSA-N	234.726	3.305	30	40	BGEB	
CC(C)(Cl)C#Cc1cc(F)cc(F)c1	95631899	UYQNVDHXUPWWAO-UHFFFAOYSA-N	214.642	3.334	30	40	BGEB	
CC(C)[C@@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633494	UILPNNACJBPSRQ-LBPRGKRZSA-N	243.133	3.362	30	40	BGEB	
O=C(/C=C\Nc1ccc(O)cc1)c1ccccc1	104727666	WSALFVRFYUVRCX-KHPPLWFESA-N	239.274	3.201	30	40	BGEB	
C[C@H]1CCC=C(B2OC(C)(C)C(C)(C)O2)C1	202528128	NWCZEVPFXFKMNT-JTQLQIEISA-N	222.137	3.364	30	40	BGEB	
CCOc1nccc(-c2ccc(F)cc2)c1C#N	1387835	NNXNOGDSHRSPBT-UHFFFAOYSA-N	242.253	3.158	30	40	BGEB	
CC(=O)C1=CN(Cc2ccccc2)C=C(C)C1	1567203	HSFUOCFDKDABGW-UHFFFAOYSA-N	227.307	3.269	30	40	BGEB	
C=C(Cl)CCc1cccc(C(=O)O)c1	2579561	OLJUVUIQGNJNKM-UHFFFAOYSA-N	210.660	3.070	30	40	BGEB	
Fc1cccc(CON=C2CCSCC2)c1	4106879	IZNNBAGZESMBSO-UHFFFAOYSA-N	239.315	3.225	30	40	BGEB	
O=C(/C=C/c1ccc(Cl)cc1)[C@]12CCC[C@@H]1O2	100019818	HBAJHGLMERDARC-VTDTZARESA-N	248.709	3.244	30	40	BGEB	
N#Cc1cccn1-c1ccc(C(F)(F)F)cc1	223740704	KUKHKAKYWDAXEV-UHFFFAOYSA-N	236.196	3.368	30	40	BGEB	
N#C[C@H]1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	478586	ZQXSMKCINAMFOJ-MRVPVSSYSA-N	241.250	3.020	30	40	BGEB	
CCOc1ccccc1/C=N/N1CCCCCC1	1627406	NWDMYZDYCGOYAZ-DTQAZKPQSA-N	246.354	3.295	30	40	BGEB	
N#C[C@@H](Nc1ccc(F)cc1)c1ccco1	7736489	DLOVFNTYFZXENF-LLVKDONJSA-N	216.215	3.095	30	40	BGEB	
Nc1ccccc1C(=O)/C=C\c1ccccc1	17176050	XKXLBHSNDSFICW-KHPPLWFESA-N	223.275	3.165	30	40	BGEB	
CC(C)c1ccc([C@H]2CC(=O)C=C(N)C2)cc1	22127135	KFJJGCMEDMQDED-CYBMUJFWSA-N	229.323	3.099	30	40	BGEB	
CCCCCNc1cccc(F)c1C#N	35134916	HFIQQZUGDWIARZ-UHFFFAOYSA-N	206.264	3.299	30	40	BGEB	
N#Cc1cc(N)ccc1Nc1ccccc1F	41020609	PIXHTLHXXBQXIK-UHFFFAOYSA-N	227.242	3.023	30	40	BGEB	
CCCCC(C#N)(CCCC)C(=O)OCC	1655595	WLLOYTIHTJTCCF-UHFFFAOYSA-N	225.332	3.440	30	40	BGEB	
C/C(=N/O)c1sc(Nc2ccccc2)nc1C	5212172	NVTCHSAMXPXVNU-DHDCSXOGSA-N	247.323	3.393	30	40	BGEB	
N#Cc1ccccc1CO/N=C/c1cccs1	21034491	ADTITBYOJWLTRD-OQLLNIDSSA-N	242.303	3.170	30	40	BGEB	
C[C@@H](C=O)c1ccc(C(F)(F)F)cc1	34077606	DSSWFPLIMLGSAD-ZETCQYMHSA-N	202.175	3.008	30	40	BGEB	in-vitro
CC(=O)c1ccccc1C#Cc1ccccc1	34519287	INLGARYEQJYLSG-UHFFFAOYSA-N	220.271	3.289	30	40	BGEB	
N#Cc1ccc(Nc2cccc(C(=O)O)c2)cc1	37453592	LLUKARNPQUWMMB-UHFFFAOYSA-N	238.246	3.000	30	40	BGEB	in-vitro
Cc1ccc(C)n1-c1ccc(CC#N)cc1	44369277	UARKZEIUCHXSGG-UHFFFAOYSA-N	210.280	3.160	30	40	BGEB	
O=C(/C=C/c1cccc(O)c1)c1ccsc1	65594598	DEWMUTKSKGYIGR-SNAWJCMRSA-N	230.288	3.350	30	40	BGEB	
CCCCc1ccc(C#CC[C@@H](C)O)cc1	95633294	XQLJMUKAZUPANY-CYBMUJFWSA-N	216.324	3.152	30	40	BGEB	
Cc1cc(Br)ccc1C1(C#N)CC1	96300486	QUKQAIIPVLHIET-UHFFFAOYSA-N	236.112	3.313	30	40	BGEB	
Cc1cc(C#Cc2cccc(N)c2)ccc1F	37547782	NXPUAZXDHOWHBP-UHFFFAOYSA-N	225.266	3.116	30	40	BGEB	
C=C(C)CN1CCC(C(=O)c2ccccc2)CC1	69383426	AMHLARCVUOSIPA-UHFFFAOYSA-N	243.350	3.157	30	40	BGEB	
C=C(CC)[C@H]1CCCN1C(=O)OC(C)(C)C	72207972	DKQOIIUZPXQNIN-LLVKDONJSA-N	225.332	3.352	30	40	BGEB	
N#CCCN1CC[C@@H](CSc2ccccc2)C1	75964061	WVHHUIZEESVRPS-CYBMUJFWSA-N	246.379	3.014	30	40	BGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N1CCCCC1	100362947	CEZIPIPZKBOEKO-QVOBWXDUSA-N	247.382	3.381	30	40	BGEB	
CC(C)n1c(C#N)cc(N)c1Oc1ccccc1	225878537	LYYIGJOFURQCTG-UHFFFAOYSA-N	241.294	3.315	30	40	BGEB	
CCc1ccc(/N=C/c2cccn2C)cc1	409108776	YZFIOCWVLOUDMK-RVDMUPIBSA-N	212.296	3.338	30	40	BGEB	
N#Cc1ccccc1-c1ccccc1C=O	1257104	DAJILHJPFBUYMZ-UHFFFAOYSA-N	207.232	3.038	30	40	BGEB	
Cc1cccc(/C=N/N(C)c2ccccc2)c1	6491024	BJNBULFHGOTWBO-FOWTUZBSSA-N	224.307	3.465	30	40	BGEB	
O=C1CCC[C@@H]2O[C@@H]2[C@H]2CCCCCC[C@H]12	6613465	DXUOWLFRAIQUSP-AUZPSNTRSA-N	222.328	3.093	30	40	BGEB	
COc1ccccc1C1(C#N)CCCCC1	34940481	QDRUEIMSMJUNNT-UHFFFAOYSA-N	215.296	3.421	30	40	BGEB	
CC(C)CCN(CCC#N)C(=O)[C@H]1CC=CCC1	69812407	DEHUGCGSIOIYEN-AWEZNQCLSA-N	248.370	3.131	30	40	BGEB	
N#CCCCCCOc1ccc(F)cc1	95733800	ZYCOMTRBDRMCFC-UHFFFAOYSA-N	207.248	3.288	30	40	BGEB	
N#CCCCN1CC=C(c2ccccc2F)CC1	97161795	MNNZDPWZCFOZJM-UHFFFAOYSA-N	244.313	3.219	30	40	BGEB	
Cc1ccc(/N=C/c2cccc(O)c2O)cc1	291996	MVWQZWSRRZYUQN-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
C=C(C)CNC(=S)Nc1cc(C)cc(C)c1	7529016	NXVLOKDZZUAYEJ-UHFFFAOYSA-N	234.368	3.166	30	40	BGEB	
N#Cc1cccn1-c1ccc(Cl)cc1	34604533	SOBITYVZKBMVLU-UHFFFAOYSA-N	202.644	3.002	30	40	BGEB	
C[C@H]1CCC/C(=C/NCc2ccc(F)cc2)C1=O	106138451	TVSBEHMSRLWSMS-KBICQTFXSA-N	247.313	3.188	30	40	BGEB	
CC(C)c1ccc(Nc2ccc(C#N)nn2)cc1	301832336	JAACPMKHOAGFIR-UHFFFAOYSA-N	238.294	3.215	30	40	BGEB	
CC1(C)OB([C@@H]2CCC(F)(F)C2)OC1(C)C	1083813783	GVBXMTQPUNITSW-MRVPVSSYSA-N	232.079	3.268	30	40	BGEB	
C=CCN(CC=C)C(=O)Cc1ccc(Cl)cc1	30540	WLLMNTQZENMSCT-UHFFFAOYSA-N	249.741	3.083	30	40	BGEB	
ON/C=C(\C=N\c1ccccc1)c1ccccc1	4266306	PWPPWHZLMGMNFJ-LOAPMXLUSA-N	238.290	3.409	30	40	BGEB	
Cc1ccc([C@@H](C#N)NC(=O)OC(C)(C)C)cc1	34781610	XTQHURFFZMGHMG-GFCCVEGCSA-N	246.310	3.084	30	40	BGEB	
Cc1nc2cc(C(F)(F)F)c(C#N)cc2s1	40566698	BLGPATUPJQLKNQ-UHFFFAOYSA-N	242.225	3.495	30	40	BGEB	
N#Cc1nc(C(F)(F)F)ccc1-c1cccnc1	47217414	UWEABMSPCNJPKN-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
CC1CCN(Cc2ccc(C#N)cc2Cl)CC1	59422208	YNZVZRGRXRIRKS-UHFFFAOYSA-N	248.757	3.444	30	40	BGEB	
CCC[C@H](C)C(=O)c1ccc(F)c(C#N)c1	309587542	WPMXFNXBHJCORW-VIFPVBQESA-N	219.259	3.316	30	40	BGEB	
C/N=C(\Nc1ccnn1C(C)C)c1cccs1	13014825	FKJHEJBFOLCDOO-UHFFFAOYSA-N	248.355	3.014	30	40	BGEB	in-vitro
C=C(C)CN(CC(=C)C)C(=N)OCC(C)(C)C	17300598	YKVQJDYLJVFQHN-UHFFFAOYSA-N	238.375	3.438	30	40	BGEB	
O/N=C/c1ccc2c(c1)Cc1ccccc1-2	33595084	RFEROEKKTFHHIE-OQLLNIDSSA-N	209.248	3.066	30	40	BGEB	
C=C(Br)Cc1cc(C)ccc1OC	43209519	JXPQLACNBCLPLL-UHFFFAOYSA-N	241.128	3.455	30	40	BGEB	
Cc1cc(C#N)cnc1Oc1ccccc1	72222112	SHSBUYKHMYDFAA-UHFFFAOYSA-N	210.236	3.054	30	40	BGEB	
FC(F)(F)OC(C(F)(F)F)C(F)(F)F	78637348	IWMGNKJZYDDBBM-UHFFFAOYSA-N	236.033	3.016	30	40	BGEB	
CC(C)(C)/C(=N/[N+](C)(C)C)c1ccccc1	1569954	FOCSFESPDDSJEL-FYWRMAATSA-N	219.352	3.143	30	40	BGEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)cc1	20864862	KTMCITKYQIDTIN-UHFFFAOYSA-N	210.280	3.274	30	40	BGEB	
CCCCCCCOC(=O)[C@@H](N)c1ccccc1	85895618	XBOAIOYOYBSEOO-AWEZNQCLSA-N	249.354	3.200	30	40	BGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(F)cc1	95632472	OGATVVRSGDWOEY-WFASDCNBSA-N	234.314	3.364	30	40	BGEB	
N#Cc1ccc(CNc2cnc3ccccc3c2)o1	97377400	NEMHYVLNVLFBQL-UHFFFAOYSA-N	249.273	3.312	30	40	BGEB	
Cc1ccc(O)c(/C=N/c2cc(C)ccc2O)c1	101537170	UTHLVLSLNAURQL-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
C=CCn1c(CO)ccc1CC1CCCCC1	226024146	PPPGOBOPCZVUFD-UHFFFAOYSA-N	233.355	3.289	30	40	BGEB	
N#Cc1cc(Br)cc(C(F)F)c1	238604747	SJEOHZWKAWBOLP-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
N#CC1c2ccccc2CCc2ccccc21	6929103	FTGVWSKYBMZSOE-UHFFFAOYSA-N	219.287	3.441	30	40	BGEB	in-vitro
Cn1cccc1/C=N\c1ccccc1Cl	409100806	WTWUFTYAHALHOP-ZROIWOOFSA-N	218.687	3.429	30	40	BGEB	
CC(C)Cc1ccc(C[C@H](C)C=O)cc1	5760142	YLIXVKUWWOQREC-LBPRGKRZSA-N	204.313	3.263	30	40	BGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\N1CCCCC1	12410187	CEZIPIPZKBOEKO-NLBBBIKASA-N	247.382	3.381	30	40	BGEB	
N#Cc1cncc(Oc2cc(F)cc(F)c2)c1	685937881	YQPWYQMYPXGNTA-UHFFFAOYSA-N	232.189	3.024	30	40	BGEB	
CC1(C)OB([C@@]23CCC[C@H]2C3)OC1(C)C	1535405660	PVRRUYCRESEPEV-JOYOIKCWSA-N	208.110	3.023	30	40	BGEB	
C=C(Br)Cc1cccc(C#N)c1	2245336	GNAOGXJVVHVVOX-UHFFFAOYSA-N	222.085	3.009	30	40	BGEB	
Cc1cc(C(=O)Nc2ccc(C#N)cc2)c(C)o1	12930754	OAYLZUPNQCTZJJ-UHFFFAOYSA-N	240.262	3.020	30	40	BGEB	
N#Cc1ccc(/N=C\c2ccccc2O)cc1	13406340	MCPDIZHVMWCVAM-YBEGLDIGSA-N	222.247	3.014	30	40	BGEB	
O=C(/C=C\c1cccs1)c1ccccc1O	17303443	KROMWFWQAIFUPA-FPLPWBNLSA-N	230.288	3.350	30	40	BGEB	
N#Cc1ccc(NCC#Cc2ccccc2)cc1	51814052	LQIOEIDSSFXFKK-UHFFFAOYSA-N	232.286	3.022	30	40	BGEB	
Cc1cc(C#N)cnc1N1CCCc2ccccc21	72222866	FDPDTVZHVBEZCJ-UHFFFAOYSA-N	249.317	3.346	30	40	BGEB	
C[C@@H](OC[C@@H]1CO1)c1ccc(C(C)(C)C)cc1	95096372	AHIRVZBMMSIPGC-BXUZGUMPSA-N	234.339	3.461	30	40	BGEB	
C=CCCCCCCCCCP(=O)(O)O	146342833	XWJBCYGYPMSTBC-UHFFFAOYSA-N	234.276	3.471	30	40	BGEB	
CCCCOc1c(N)cc(C#N)n1[C@@H](C)CC	225874169	UGYPENYIEMNDGA-JTQLQIEISA-N	235.331	3.092	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12	3159528	CVUANYCQTOGILD-XFMPKHEZSA-N	232.323	3.241	30	40	BGEB	
C/C(=N\O)c1ccc(Cl)cc1Cl	13140240	SIHFUCIFLOLJFU-VZUCSPMQSA-N	204.056	3.192	30	40	BGEB	in-vitro
O/N=C/c1cccc(OCc2ccc(F)cc2)c1	18123079	FYJSZLMYWFXQKQ-CXUHLZMHSA-N	245.253	3.213	30	40	BGEB	
Cc1cc(C#N)ccc1N1CCCCCC1	37732803	KJIYIRZMKKGPSN-UHFFFAOYSA-N	214.312	3.247	30	40	BGEB	in-vitro
CCCC[C@@H](O)C#Cc1cc(F)ccc1C	95632427	XDLFFMKORYDWSQ-CQSZACIVSA-N	220.287	3.037	30	40	BGEB	
FC(F)=C(F)C(F)(F)OC(F)(F)F	95671141	QPYXRHPMKLWCEA-UHFFFAOYSA-N	216.027	3.193	30	40	BGEB	
C=C(C)C1(C(=O)OC)[C@@H]2CC[C@@H]1c1ccccc12	101037473	UVXPEVPVSXVRIN-ZIAGYGMSSA-N	242.318	3.397	30	40	BGEB	
C=CCn1cc(/C=C/[N+](=O)[O-])c2ccccc21	409067491	DXZOLNZFDJSHQP-VQHVLOKHSA-N	228.251	3.075	30	40	BGEB	
CCOCCC(F)(C(F)(F)F)C(F)(F)F	1083808017	UUBLAYUUNQJOQB-UHFFFAOYSA-N	242.134	3.246	30	40	BGEB	
N#Cc1ccc(COC(=O)C2CCCCC2)cc1	3346594	AHMLUMBDXYQGAY-UHFFFAOYSA-N	243.306	3.182	30	40	BGEB	
Cc1cc(C)c(C#CC2(O)CCCC2)cc1C	95633883	UOYYXHRLNPOQIQ-UHFFFAOYSA-N	228.335	3.268	30	40	BGEB	
C[C@@H]1C[C@H]1[C@H](NCC#N)c1ccc(Cl)cc1	96493188	RUELVKBUYXOLSS-OASPWFOLSA-N	234.730	3.150	30	40	BGEB	
C(=N/Nc1ccc2ccccc2n1)\c1ccncc1	4761634	XFJYFGPKADPPTR-GZTJUZNOSA-N	248.289	3.076	30	40	BGEB	
CCOc1ccc(C#Cc2cccc(N)c2)cc1	37547756	IWKJJRHCJKZCNY-UHFFFAOYSA-N	237.302	3.067	30	40	BGEB	
COc1ccc(C#Cc2ccccc2)cc1F	95632204	WHGJHMLPGCBGRX-UHFFFAOYSA-N	226.250	3.234	30	40	BGEB	
Cc1ccc(C(=O)/C=C(/O)C(F)(F)F)cc1	100244387	SLHAPDLXLHGRKY-UXBLZVDNSA-N	230.185	3.182	30	40	BGEB	
COc1ccc([C@H]2/C(=N\O)CCC[C@H]2C)cc1	104221408	WOQDQFVGOXQPPQ-ZWICEZNUSA-N	233.311	3.429	30	40	BGEB	
N#Cc1cccn1-c1ccc(F)cc1Cl	223732339	OVBNCMIQSJRLCN-UHFFFAOYSA-N	220.634	3.141	30	40	BGEB	
CCCCCC#CC(=O)OCCC(C)C	2384656	OTJSOSMJTUKXJR-UHFFFAOYSA-N	210.317	3.159	30	40	BGEB	
N#Cc1ccc(-c2ccccc2C=O)cc1	2528938	GWTBBQASJISSDG-UHFFFAOYSA-N	207.232	3.038	30	40	BGEB	
N#Cc1cccc(COc2ccccc2F)c1	19434014	OUCABSPJHPAMKQ-UHFFFAOYSA-N	227.238	3.276	30	40	BGEB	
N#Cc1cc(Cl)nc(Oc2ccccc2)c1	39320656	ROIIDAYPTUHMMI-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
CCc1ccccc1C#CCO[C@H]1CCCCO1	95632140	UQVAGGLUUFCMIQ-INIZCTEOSA-N	244.334	3.144	30	40	BGEB	
C(=N/c1ccccc1)\c1ccc2c(c1)OCO2	100123672	OCPBTGFXVLONGM-OQLLNIDSSA-N	225.247	3.166	30	40	BGEB	in-vitro
N#C[C@@H](Oc1ccccc1)c1ccccc1	1639801	UMTRHZBMIRLIKP-CQSZACIVSA-N	209.248	3.330	30	40	BGEB	
N#Cc1cccc(NC(=O)/C=C/C2=CCCC2)c1	73156594	LDGZAAFFHXNRLQ-CMDGGOBGSA-N	238.290	3.163	30	40	BGEB	
Cc1nc(-c2ccc(F)cc2)ccc1C#N	82481311	JBVHMNZTJVRAOK-UHFFFAOYSA-N	212.227	3.068	30	40	BGEB	
CN(C)c1ccc(/C=N/c2ccccc2O)cc1	100315466	GJZBNSJPZKCNPU-LFIBNONCSA-N	240.306	3.209	30	40	BGEB	
C/C=C/C(=O)c1ccc(Br)s1	306927745	VMRWPLNQIPLMTQ-NSCUHMNNSA-N	231.114	3.269	30	40	BGEB	
C=CC[N+](CC)(CC)CC#Cc1ccc(C)cc1	1244970	ZWEPPVWFKFYZLI-UHFFFAOYSA-N	242.386	3.389	30	40	BGEB	
CCC(=O)/C(C)=C/c1ccccc1OC	1564027	IPMMBAZCTJIBSX-MDZDMXLPSA-N	204.269	3.078	30	40	BGEB	
N#CCC(=O)c1ccccc1-c1ccccc1	2579805	YCJFPYXEQZSOHU-UHFFFAOYSA-N	221.259	3.450	30	40	BGEB	in-vitro
COc1ccccc1N/C=C1\CCC[C@@H](C)C1=O	4516830	LMLNBJLTLZJLBS-KPMWUXBGSA-N	245.322	3.380	30	40	BGEB	
C=CCNCCCCOc1ccc(Cl)cc1	4568374	NMOKBAFLDNJETJ-UHFFFAOYSA-N	239.746	3.275	30	40	BGEB	
C=CCN(CC=C)Cc1ccccc1OCC	4616894	LNYNRCDXMJBXOI-UHFFFAOYSA-N	231.339	3.259	30	40	BGEB	
Cc1nc(N/N=C/c2ccccc2)sc1C	6186979	AEDZDWVZAYUQPV-MDWZMJQESA-N	231.324	3.206	30	40	BGEB	
CN(C)c1ccccc1C#Cc1ccccc1	21995063	OTNXMZOHUOOUGW-UHFFFAOYSA-N	221.303	3.152	30	40	BGEB	
N#Cc1ncc(-c2cccnc2)cc1C(F)(F)F	47212698	LLBWXJCSQORJCR-UHFFFAOYSA-N	249.195	3.034	30	40	BGEB	
Oc1ccc(/C=N/Cc2cccs2)cc1	100462740	BECGSTYPRQEETG-MDWZMJQESA-N	217.293	3.073	30	40	BGEB	
Cc1ccc(Nc2ccc(C#N)cc2N)cc1	35674610	CITGOJHWGXEWFM-UHFFFAOYSA-N	223.279	3.193	30	40	BGEB	
CC(C)c1cc(C#N)cc(C(C)C)c1N	82099232	HAALLPNOWFKZEH-UHFFFAOYSA-N	202.301	3.387	30	40	BGEB	
CC(C)Cn1nc(C2CCCCC2)c(C#N)c1N	225834246	LFJBTQRTQKFTFZ-UHFFFAOYSA-N	246.358	3.041	30	40	BGEB	
CCCn1c(C#N)cc(N)c1Oc1ccccc1	225878514	ABMDRJRHWKSWDH-UHFFFAOYSA-N	241.294	3.144	30	40	BGEB	
O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])o1	5186790	KDIHAKUWMDHRPK-VOTSOKGWSA-N	243.218	3.084	30	40	BGEB	
C=CCOc1nc(C(C)C)c2c(c1C#N)CCC2	13687891	FNMRKFNVOMSYSA-UHFFFAOYSA-N	242.322	3.130	30	40	BGEB	
N#Cc1c(F)cccc1NCc1ccccc1	35134923	NKOTUUJDQUDUQH-UHFFFAOYSA-N	226.254	3.309	30	40	BGEB	
N#Cc1ccccc1SCc1cscn1	76083226	OLHFECWAGOEUDX-UHFFFAOYSA-N	232.333	3.307	30	40	BGEB	
N#CCCCCCOc1cccc(F)c1	95733935	QRJVEPWWWOCRPY-UHFFFAOYSA-N	207.248	3.288	30	40	BGEB	
CC(=O)c1ccccc1/N=C/[C@@H]1CCCCC1=O	100372730	YSVNHQKRTQOLCP-SEJMYLSOSA-N	243.306	3.351	30	40	BGEB	
Cc1cccc(COc2ccc(/C=N/O)cc2)c1	100755529	BLFPDLHIXRXCES-MHWRWJLKSA-N	241.290	3.382	30	40	BGEB	
Cc1cc(O)ccc1N/C=C1\CCCCC1=O	101499067	HUJCJKOCHJVEKI-PKNBQFBNSA-N	231.295	3.140	30	40	BGEB	
CC(C)Oc1ccc(C(=O)CC#N)cc1Cl	106679572	ADNMYLKVVNQWTL-UHFFFAOYSA-N	237.686	3.224	30	40	BGEB	
CSc1ccccc1/N=C/c1cccn1C	409103057	DAMAEHDBEYZEQI-GXDHUFHOSA-N	230.336	3.498	30	40	BGEB	
C[C@@H]1C[C@](CC#N)(c2ccccc2)[C@@H](C)CN1C	2288917	UVJQLTGNJZDRIA-LZWOXQAQSA-N	242.366	3.198	30	40	BGEB	
CCCC[C@H]1C[C@@H]1C(=O)Nc1ccccc1C#N	3159838	GEESAPUSYPJQBJ-AAEUAGOBSA-N	242.322	3.323	30	40	BGEB	
CCOc1ccc(NC2=CC(=O)CCC2)cc1	4167136	NFCFGTYWNGTDAJ-UHFFFAOYSA-N	231.295	3.134	30	40	BGEB	
CCCCCCCCN1C[C@@H](F)[C@H](F)C1	100055213	NPSICPWUOAZCNP-VXGBXAGGSA-N	219.319	3.339	30	40	BGEB	
[O-]/[N+](=C\c1ccc(Cl)cc1O)c1ccccc1	159375	WZQIMZPVKAMKJV-DHDCSXOGSA-N	247.681	3.307	30	40	BGEB	
CCCCCCCCCC[N+](C)(C)CC(=O)O	1628242	NPKLJZUIYWRNMV-UHFFFAOYSA-O	244.399	3.288	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccccc2)o1	4187628	HAPHMXUPEVEFOQ-CMDGGOBGSA-N	212.248	3.484	30	40	BGEB	
C[C@H](C#N)C(=O)c1ccc(C(C)(C)C)cc1	36935043	RLKHXDXWNGUNBN-SNVBAGLBSA-N	215.296	3.326	30	40	BGEB	
C=CCOc1cc(C(=O)O)cc2sccc12	72228329	UGPJVTCMUQQYOK-UHFFFAOYSA-N	234.276	3.164	30	40	BGEB	
CCc1ccccc1C#CC1(O)CCCCC1	95632102	XQGIEQUIBCMYRU-UHFFFAOYSA-N	228.335	3.296	30	40	BGEB	
C[C@H](O)CC#Cc1cc(Cl)cc(Cl)c1	95632932	JUVWLRDOGJYBIJ-QMMMGPOBSA-N	229.106	3.116	30	40	BGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1	663235709	MFZZARCJPGIRPD-OKILXGFUSA-N	242.322	3.402	30	40	BGEB	
CCCCCOC(=O)[C@H]1O[C@]1(C)c1ccccc1	1733607	OWNYXFZWMKXXAU-UKRRQHHQSA-N	248.322	3.034	30	40	BGEB	
[O-]/[N+](=C\c1ccc2ccccc2n1)c1ccccc1	4124642	XCVSDYSQIOKRTN-PDGQHHTCSA-N	248.285	3.496	30	40	BGEB	
N#Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1	12869604	IZCIYUNGVIXYJY-RUDMXATFSA-N	249.269	3.160	30	40	BGEB	
CC[C@H](C)[C@H](C)Nc1ccc(C#N)cc1	20008042	WXBQTIRYIPERRQ-QWRGUYRKSA-N	202.301	3.405	30	40	BGEB	
C=CCc1ccccc1OCC[C@@H]1CCCCN1	20221507	NZQHTWIFFHONCL-HNNXBMFYSA-N	245.366	3.326	30	40	BGEB	
ON=C(Cl)c1c(Cl)cccc1Cl	256080917	LXWQVTNZUIURFE-UHFFFAOYSA-N	224.474	3.368	30	40	BGEB	
C(=N/Nc1nc2ccccc2[nH]1)\c1ccccc1	4714768	OEVCAFXADCPZLF-XNTDXEJSSA-N	236.278	3.009	30	40	BGEB	
Cc1ccc(COc2ccc(/C=N\O)cc2)cc1	15990454	YZTLIJZLYKZLKA-YBEGLDIGSA-N	241.290	3.382	30	40	BGEB	
N#Cc1ccccc1CSc1ccc(N)cc1	37181468	OMSDOTIONDYCKG-UHFFFAOYSA-N	240.331	3.433	30	40	BGEB	
C#CCNCc1ccc(-c2ccc(Cl)cc2)o1	39979598	NZJZOHAVCHWIDY-UHFFFAOYSA-N	245.709	3.323	30	40	BGEB	
C[C@@H](CNc1ccc(C#N)cn1)c1ccccc1	40024841	OJAILKVNLZSAHO-LBPRGKRZSA-N	237.306	3.169	30	40	BGEB	
C#C[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95671220	VMTQDLURMUVDFL-VKHMYHEASA-N	244.056	3.088	30	40	BGEB	
ON=C1[C@@H]2CCC[C@@H]1Cc1ccccc1C2	100164632	HWNVFTFKBBIQOO-CHWSQXEVSA-N	215.296	3.032	30	40	BGEB	
CC1=CCC[C@H](C)[C@H]1CN(CCC#N)CCC#N	191110063	BSAPOTUEHQZDQS-GJZGRUSLSA-N	245.370	3.108	30	40	BGEB	
CC[C@@H](C)c1ccc(NC(=O)CC#N)cc1	3290323	DIGDCLRLKVCRCT-SNVBAGLBSA-N	216.284	3.052	30	40	BGEB	in-vitro
CCc1ccc2[nH]c3c(c2c1)CCC/C3=N/O	49538549	LWWGCUIRSIHUDM-SSZFMOIBSA-N	228.295	3.245	30	40	BGEB	
Cc1ccccc1C/N=C/c1ccccc1O	57411843	KEVDUQIGMWAAAN-LFIBNONCSA-N	225.291	3.320	30	40	BGEB	
O=[N+]([O-])c1cccc(/N=C\c2ccccc2)c1	101366949	HFGFPUPROHHWFT-UVTDQMKNSA-N	226.235	3.345	30	40	BGEB	
CC[C@@H](C)[C@H](C)Nc1ccc(C#N)cc1	20008039	WXBQTIRYIPERRQ-MNOVXSKESA-N	202.301	3.405	30	40	BGEB	
N#CC1(C(=O)Nc2ccccc2Cl)CCCC1	20962480	QEFPTJYRFXJYLI-UHFFFAOYSA-N	248.713	3.362	30	40	BGEB	
C=CCN(C(=O)c1ccoc1)c1ccccc1	58505117	BJFXFAOPHSKULW-UHFFFAOYSA-N	227.263	3.112	30	40	BGEB	
N#CCCCCOc1cc(F)ccc1F	70819972	UCXMKBCWLZKULC-UHFFFAOYSA-N	211.211	3.037	30	40	BGEB	
N#Cc1cccc(SCc2cscn2)c1	98019301	UODWWKMKHRPTLS-UHFFFAOYSA-N	232.333	3.307	30	40	BGEB	
Cc1ccc(C(=O)/C=C(\O)c2ccccn2)cc1	103713037	NZARTRVSGWULIX-GDNBJRDFSA-N	239.274	3.172	30	40	BGEB	
N#Cc1cccn1-c1ccccc1Br	223729671	ISIDOPFTYFLGLD-UHFFFAOYSA-N	247.095	3.111	30	40	BGEB	
C#Cc1cc(C)nc2ccc(Cl)cc12	685937122	BEGWNLGLZUCSPE-UHFFFAOYSA-N	201.656	3.178	30	40	BGEB	
N#CC[C@H](c1ccc(F)cc1)c1ccco1	506615	NADGEVLJVVBEIP-GFCCVEGCSA-N	215.227	3.464	30	40	BGEB	
Cc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1	546740	OARFGDLTPQXZRR-UHFFFAOYSA-N	228.207	3.035	30	40	BGEB	
Cc1ccccc1-c1nnc(S[C@H](C)C#N)o1	5434951	DDNUCEUMWCHTFZ-SECBINFHSA-N	245.307	3.049	30	40	BGEB	
CCCCN(CCCC)C[C@@H]1OC1(C)C	5951479	KVBGOVRYRMFEQS-LBPRGKRZSA-N	213.365	3.066	30	40	BGEB	
N#Cc1cnc2ccc(Cl)cc2c1Cl	16697819	JTWDDTWMLBDQNM-UHFFFAOYSA-N	223.062	3.413	30	40	BGEB	in-vitro
Cc1ccc(N/C=C/C(=O)c2ccco2)cc1	216469458	RWMDBBUWGIBRMM-CMDGGOBGSA-N	227.263	3.397	30	40	BGEB	
C=CCCC(=O)c1cc(F)c(F)cc1F	308833207	VCCVODKJIIILDO-UHFFFAOYSA-N	214.186	3.253	30	40	BGEB	
C=CCc1ccc(O[C@H]2CCCCO2)cc1	43208752	CYYCTOCJUDWOJX-AWEZNQCLSA-N	218.296	3.321	30	40	BGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(F)cc2)c1	85205446	VEQIRTJULHMQCM-OQLLNIDSSA-N	244.225	3.485	30	40	BGEB	
Cc1ccc(C(=O)/C=C(\O)c2cccnc2)cc1	103712956	AAXQJWLKHOMJKR-DHDCSXOGSA-N	239.274	3.172	30	40	BGEB	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(C)C	22002937	KULMJAKDQDSUPM-SNVBAGLBSA-N	213.321	3.112	30	40	BGEB	
N#Cc1cn(C(=O)c2ccccc2)c2ccccc12	49834216	WBCBIRFUTIXTHJ-UHFFFAOYSA-N	246.269	3.201	30	40	BGEB	
Cc1c(Br)ccc2[nH]c(C#N)cc12	260947443	OTNFIACSSLPWBF-UHFFFAOYSA-N	235.084	3.111	30	40	BGEB	
C=CCSc1nc(C)c2c(c1C#N)CCCC2	4451054	UJRQJAPDUAYKNU-UHFFFAOYSA-N	244.363	3.419	30	40	BGEB	
Cc1cccc(N/C=C/C(=O)c2ccccc2)n1	4663262	JNLYASLIVXRAAS-ZHACJKMWSA-N	238.290	3.199	30	40	BGEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC)cc1	225941648	LGGXFMZUCYYIEQ-UHFFFAOYSA-N	233.311	3.236	30	40	BGEB	
C=CC[N+](CC)(CC)CC#Cc1cccc(C)c1	1251990	AQOFTLQNGNTNGS-UHFFFAOYSA-N	242.386	3.389	30	40	BGEB	
C=C1[C@H]2C[C@@H](C[C@H]1NC1=CC(=O)CCC1)C2(C)C	3984453	OSJALPPAPSBYJJ-NILFDRSVSA-N	245.366	3.204	30	40	BGEB	
COc1ccccc1/C=N/c1ccc(O)cc1	12494690	VZXVFWHWRWWLJV-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
C[C@H](NCCCC#N)c1ccc(Cl)c(F)c1	95985220	OVXXIWFYDHQQPL-VIFPVBQESA-N	240.709	3.433	30	40	BGEB	
C=CCSCCNC/C=C/c1ccccc1	105462348	URMLSZVGMLTGMT-RMKNXTFCSA-N	233.380	3.209	30	40	BGEB	
O/N=C(\Cl)c1c[nH]c2ccc(Cl)cc12	228914511	MBNVYWRUGHGCFP-LCYFTJDESA-N	229.066	3.196	30	40	BGEB	
CC(C)([C@H]1CC[C@H]2O[C@@H]2C1)[C@@H]1CC[C@H]2O[C@@H]2C1	100061579	HVMHLMJYHBAOPL-KLVXDSBYSA-N	236.355	3.148	30	40	BGEB	
C=CC[C@H]1N[C@@H]2C[C@@H](C)[C@@H]1c1ccccc12	226376729	WVEZEGUHXBTLMA-JUDXGUMMSA-N	213.324	3.399	30	40	BGEB	
C#Cc1c(F)ccc(Br)c1Cl	258833867	MYMGANNTPAPTAL-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
CC(=O)O/N=C1\CCCC\C1=C/C(C)C	6159479	JGHATFYVPOWVNI-OWKCIBLPSA-N	209.289	3.062	30	40	BGEB	
N#Cc1cccc(CSc2ccc(N)cc2)c1	37182306	NUYJGGRWZHDNQI-UHFFFAOYSA-N	240.331	3.433	30	40	BGEB	
N#Cc1ccc(OCc2cccnc2)c(Cl)c1	42238427	CPFLUDYEYDMCGM-UHFFFAOYSA-N	244.681	3.186	30	40	BGEB	
CN(CC#N)Cc1ccccc1-c1ccccc1	65586712	WPIWPQKBOHTGRK-UHFFFAOYSA-N	236.318	3.309	30	40	BGEB	
C=CCn1c(CCC(C)C)ccc1C(=O)OC	226025152	WYZZDIZGBVAYTR-UHFFFAOYSA-N	235.327	3.049	30	40	BGEB	
CC(=O)N(O)c1ccccc1-c1ccccc1	1570412	WTOODOBBVZXDJU-UHFFFAOYSA-N	227.263	3.096	30	40	BGEB	
N#C[C@H]1C(=O)c2ccccc2[C@@H]1c1ccccc1	1700918	JQITZNWYBYBXNR-CABCVRRESA-N	233.270	3.155	30	40	BGEB	
COc1ccc(O)c(/C=N/c2ccccc2)c1	3167905	OZUBFLPYRPJKQL-XNTDXEJSSA-N	227.263	3.151	30	40	BGEB	
C#CCON=C(c1ccccc1)c1ccccc1	5638364	LGSVUDUWBGDBJZ-UHFFFAOYSA-N	235.286	3.089	30	40	BGEB	
COc1cc(C)c(/C=C\C(C)=O)c(C)c1C	6130443	NMRRLIHKRCVLLQ-SREVYHEPSA-N	218.296	3.223	30	40	BGEB	
C=C/C(=N\c1ccccc1)NC(C)(C)C	17122978	GVQSYADXEHBNHH-UHFFFAOYSA-N	202.301	3.291	30	40	BGEB	
C=CCC[C@@H](N[C@H]1CCOC1)c1ccccc1	95983727	SXBCJLVCFWFEHH-LSDHHAIUSA-N	231.339	3.072	30	40	BGEB	
CC1=Nc2ccccc2NC2=C1C(=O)CCC2	100938768	ZEGHSYWPWOQFJW-UHFFFAOYSA-N	226.279	3.212	30	40	BGEB	
C(=N\C/N=C/c1ccccc1)\c1ccccc1	104353631	VZUQRKDWHYSCLH-QJWWANOYSA-N	222.291	3.182	30	40	BGEB	
CCC(C)(C)C(=O)C#Cc1ccccc1	307199793	BNOKNWJZIMTKBX-UHFFFAOYSA-N	200.281	3.043	30	40	BGEB	
O=C1/C(=C\c2cccs2)Oc2cc(O)ccc21	537577	WIIIBLSEONHCHJ-KPKJPENVSA-N	244.271	3.070	30	40	BGEB	
Cc1ccc2cc(C#N)c(=S)[nH]c2c1	6533927	TYNHOKWDZQESAU-UHFFFAOYSA-N	200.266	3.077	30	40	BGEB	
N#CC1=Nc2ccccc2Cc2ccccc21	16697839	ABWGCWCVNGSQQM-UHFFFAOYSA-N	218.259	3.235	30	40	BGEB	
C(=N\Nc1ccc2ccccc2n1)\c1ccncc1	30734579	XFJYFGPKADPPTR-BOPFTXTBSA-N	248.289	3.076	30	40	BGEB	
CCCCCOc1ccc(/C=N/O)cc1OC	11885568	NPIYEUGVMDFDGE-GXDHUFHOSA-N	237.299	3.072	30	40	BGEB	
COc1ccc(/C=N/c2ccc(N)cc2)cc1	16215967	AIYKHIYNOKZQNY-MHWRWJLKSA-N	226.279	3.028	30	40	BGEB	
C=CCn1c(-c2ccccn2)nc2ccccc21	28539462	GBRCSILJEAAFRJ-UHFFFAOYSA-N	235.290	3.284	30	40	BGEB	
N#Cc1cc(Cl)nc(-c2ccc(F)cc2)c1	59307351	BEOZDPFJDMEOJM-UHFFFAOYSA-N	232.645	3.413	30	40	BGEB	
C/C(Cl)=N/OC(=O)Nc1cccc(Cl)c1	100228571	ZOKHSMRSYFJUPI-MLPAPPSSSA-N	247.081	3.461	30	40	BGEB	
Oc1cccc(/C=N/Cc2ccccc2)c1	100345725	DFEGWIDUPWZZFT-RVDMUPIBSA-N	211.264	3.011	30	40	BGEB	
CCCCCCCNCc1ccnn1CCC	256052669	OGCXDEWFQYAYOC-UHFFFAOYSA-N	237.391	3.353	30	40	BGEB	
N#C[C@H](/C=C/c1ccccc1)Nc1ccccc1N	1570094	VGMUDHZXGKWMGP-VNDWYCCKSA-N	249.317	3.286	30	40	BGEB	
C=CCSc1nccn1-c1ccccc1	4023471	KDTXUEZODYLSCI-UHFFFAOYSA-N	216.309	3.150	30	40	BGEB	
C/C(CSc1nc2ccccc2s1)=N/O	5369836	HXDDDZCBDVPFBD-GHXNOFRVSA-N	238.337	3.239	30	40	BGEB	
CO/N=C/c1ccc(OCc2ccccc2)cc1	6179311	ZSBVQYNZYGDEPG-LFIBNONCSA-N	241.290	3.246	30	40	BGEB	
CC[C@H](C)C(=O)Nc1ccc(Cl)c(C#N)c1	40040086	UGKPWFSPGGAQBL-QMMMGPOBSA-N	236.702	3.196	30	40	BGEB	
Cc1ccc(-n2ccnc2SCC#N)c(C)c1	48309538	IFHINAUYMXEHOP-UHFFFAOYSA-N	243.335	3.105	30	40	BGEB	
Oc1ccccc1/C=N/Cc1cc(F)cc(F)c1	57411770	SSKKBWXAZCMUHF-RQZCQDPDSA-N	247.244	3.290	30	40	BGEB	
C(=N/c1cccnc1)\c1ccc(N2CCCC2)o1	59138608	OJTAZRKFIQXXKK-LFIBNONCSA-N	241.294	3.025	30	40	BGEB	
COc1ccccc1/N=C\c1ccccc1	100413917	KQNRCALZUDYSKP-PTNGSMBKSA-N	211.264	3.446	30	40	BGEB	
O/N=C1/[C@@H]2C=C[C@H](c3ccccc3)[C@@H]1CC2	104098382	UKVSSSOBTYIKOI-HQSMDSMWSA-N	213.280	3.196	30	40	BGEB	
C=C(C)COc1c(C)cc(C)cc1[N+](=O)[O-]	1697514	UIXKOTHLIILIDV-UHFFFAOYSA-N	221.256	3.167	30	40	BGEB	
C=CCNCc1ccc(Cl)c(Cl)c1	6855868	PXNDPJQOMCOTNO-UHFFFAOYSA-N	216.111	3.269	30	40	BGEB	
C#Cc1cccc(NCc2ccccc2C#N)c1	20034470	HTEKXWBFQATUQB-UHFFFAOYSA-N	232.286	3.152	30	40	BGEB	
C#C[C@H](O)c1ccc(-c2ccccc2)cc1	83052922	SMNBUSQNMDEOBE-HNNXBMFYSA-N	208.260	3.020	30	40	BGEB	
OC1(C#Cc2ccc(F)c(F)c2)CCCCC1	95631837	HOMLDGRDBAGDNL-UHFFFAOYSA-N	236.261	3.012	30	40	BGEB	
CCCC[C@H](O)C#Cc1cc(C)cc(C)c1	95633073	NBVNFKUUVLWNKD-HNNXBMFYSA-N	216.324	3.206	30	40	BGEB	
c1ccc2c(c1)[C@H]1C[C@H]2[C@@]23O[C@@]12[C@@H]1CC[C@@H]3C1	101003360	GGSPSFJXXSUPBZ-CPWZOYSTSA-N	224.303	3.209	30	40	BGEB	
N#CC1(c2ccc(Cl)c(F)c2)CCC1	238617911	NCPFGORRKDOOGN-UHFFFAOYSA-N	209.651	3.424	30	40	BGEB	
COc1cccc2c1CCC1=CC(=O)CC[C@]12C	1569534	VSZUGNOVOOTAQU-MRXNPFEDSA-N	242.318	3.188	30	40	BGEB	biogenic
N#Cc1cc(F)c(N2CCCCC2)cc1Cl	4217914	XEBFOUNOSXWHBH-UHFFFAOYSA-N	238.693	3.341	30	40	BGEB	
N#Cc1c(N)sc(=S)c2c1CCCCC2	6499414	QQRPDSIFWASQPQ-UHFFFAOYSA-N	236.365	3.200	30	40	BGEB	
CCc1ccc(NC(=O)C2(C#N)CCCC2)cc1	9478880	IFNHXHAVJQUJSO-UHFFFAOYSA-N	242.322	3.271	30	40	BGEB	
N#Cc1ccc(-c2cccs2)nc1Cl	12357299	WIMPDGSMFGKCKI-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	
N#Cc1cc2ccc(Cl)cc2nc1Cl	11985185	OMAGPCPEZKPTDF-UHFFFAOYSA-N	223.062	3.413	30	40	BGEB	in-vitro
CC(C)Cc1ccc([C@@]2(C)O[C@@H]2C#N)cc1	34619945	BPEPSTZEYONRAQ-ZIAGYGMSSA-N	215.296	3.023	30	40	BGEB	
C=C1[C@@H]2C[C@@H](CO)C[C@]23CC[C@@H](C3)C1(C)C	95884318	LLJXDEJELOFFPN-OSFYFWSMSA-N	220.356	3.387	30	40	BGEB	
C=C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1	100007021	SLGRVODTFJIPNB-PHIMTYICSA-N	225.332	3.256	30	40	BGEB	
Cc1cc(/C=N/c2ccc(O)cc2)cc(C)c1O	110484757	AVWNDURQIFNOLV-CXUHLZMHSA-N	241.290	3.465	30	40	BGEB	
C=CCP(=O)(OC(C)C)OC(C)C	2146720	NQKZTZFZYGDJQI-UHFFFAOYSA-N	206.222	3.216	30	40	BGEB	
CN(N=C(C1CC1)C1CC1)c1ccccc1	5160648	QFWOVLLSBMVQEC-UHFFFAOYSA-N	214.312	3.299	30	40	BGEB	
C/C(=N/O)[C@H](c1ccccc1)N1CCCCC1	5369844	ULKSYLATQCXYNM-QAALXFNPSA-N	232.327	3.064	30	40	BGEB	
CC(C)=C/C(C)=N/Nc1nncc2ccccc12	11616689	DQGFCLJXYFXXIJ-LFIBNONCSA-N	240.310	3.384	30	40	BGEB	in-man
N#CCNCc1ccc(-c2ccc(Cl)cc2)o1	22076547	YIBVJVGRKZEQRH-UHFFFAOYSA-N	246.697	3.213	30	40	BGEB	
N#CCc1c(Cl)ccc(Cl)c1F	38529769	GMCFAPOIASHYOK-UHFFFAOYSA-N	204.031	3.199	30	40	BGEB	
Cc1ccc([C@H]2CCCN2[C@@H](C)CC#N)s1	71908329	GVHQEEZUPYJBRS-CMPLNLGQSA-N	234.368	3.496	30	40	BGEB	
O/N=C(\c1ccccc1)c1ccc2ncccc2c1	8628486	FWSGPTNGWZEQIG-FBMGVBCBSA-N	248.285	3.461	30	40	BGEB	
C=C(C)c1nc(C#N)c(NCc2ccccc2)o1	8916889	YIOCXOAYAVYOFT-UHFFFAOYSA-N	239.278	3.191	30	40	BGEB	
N#Cc1ccc(-c2ccc(N)cc2Cl)o1	45921016	LGCYXNXJNKQRGU-UHFFFAOYSA-N	218.643	3.054	30	40	BGEB	
C/C(=N\NCc1ccccc1Cl)c1ccco1	42646823	SRTRUEFFZMESDJ-MHWRWJLKSA-N	248.713	3.447	30	40	BGEB	
Cc1cc(CC#N)cc(C(F)(F)F)c1F	91252190	YKXAXCYASRRQID-UHFFFAOYSA-N	217.165	3.219	30	40	BGEB	
C=C(Cl)Cc1cc(F)c(OC)cc1F	953039231	YRKNOOQTWFXYLK-UHFFFAOYSA-N	218.630	3.268	30	40	BGEB	
O=C1/C(=C/c2cccnc2)CCc2ccccc21	4695499	FQGOMCZTOHRVAC-GXDHUFHOSA-N	235.286	3.294	30	40	BGEB	
CCN(CC)CCC(=O)/C=C\c1ccc(C)cc1	17176624	BEIQLZGNHKXOSN-KHPPLWFESA-N	245.366	3.309	30	40	BGEB	
OCCCC#Cc1ccc(Cl)c(Cl)c1	95633488	PJBHAFIBYFLHQU-UHFFFAOYSA-N	229.106	3.117	30	40	BGEB	
CC(C)/N=C\c1cc([N+](=O)[O-])ccc1Cl	100086692	ROZKXRIKKOBONW-SDQBBNPISA-N	226.663	3.076	30	40	BGEB	
CC(C)Oc1ccc(-n2cccc2C#N)cc1	223737814	GSGBXMVMGYVEFS-UHFFFAOYSA-N	226.279	3.136	30	40	BGEB	
CCC[C@@H](C)C(=O)c1cccc(C#N)c1	308805770	ODDKFEFSDWXDLL-SNVBAGLBSA-N	201.269	3.177	30	40	BGEB	
C=CCNc1c(Cl)cc(Cl)cc1C(=O)O	3308359	MOIBUMRYDCOZOM-UHFFFAOYSA-N	246.093	3.290	30	40	BGEB	
CC1(C)CCC[C@](C)(C#CCN2CCCCC2)O1	6668119	ZLSVQAFHAJFLQF-MRXNPFEDSA-N	249.398	3.214	30	40	BGEB	
CC(C)C/C(=N/O)c1cn(C)c2ccccc12	12401251	OWQGBCNJLLEPCT-SQFISAMPSA-N	230.311	3.403	30	40	BGEB	
C=CCn1c([C@@H](O)CCC)nc2ccccc21	20897534	GTIZTBPQIBJWQV-ZDUSSCGKSA-N	230.311	3.056	30	40	BGEB	
N#Cc1ccc2[nH]c(-c3ccccc3)nc2c1	43258021	DMNIFQMBWMEOCO-UHFFFAOYSA-N	219.247	3.102	30	40	BGEB	
CCO/C=C/C(=O)c1ccc(F)c(Cl)c1	82556781	ORTALTWITYJZLU-AATRIKPKSA-N	228.650	3.212	30	40	BGEB	
CS[C@@H]1CC[C@H](NCC(C)(C)CCC#N)C1	95990108	NWQFMIKKEGXJLF-NWDGAFQWSA-N	240.416	3.190	30	40	BGEB	
C=C(Br)CCCCCCC(=O)O	2579546	ZKJAPQIUBPADOO-UHFFFAOYSA-N	235.121	3.320	30	40	BGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccccc2O)cc1	13406344	OEJXTWLBSDOISG-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
N#CCc1ccc(Oc2ccc(N)cc2)cc1	19845727	HBSKEXLTRUEVAU-UHFFFAOYSA-N	224.263	3.127	30	40	BGEB	in-vitro
CC(C)C[C@H](C)Nc1cccc(C#N)c1	19922091	CLFNKVHSELEZAM-NSHDSACASA-N	202.301	3.405	30	40	BGEB	
Cc1cnc([C@H](C)Sc2cc(C#N)ccn2)o1	95457507	KMDWNUGVABFBEL-VIFPVBQESA-N	245.307	3.103	30	40	BGEB	
CCCCOc1c(Cl)cc(OC)cc1C#N	225288247	MWXUYUIMLIXSOZ-UHFFFAOYSA-N	239.702	3.399	30	40	BGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccccc2)c1	59822	VHAFVXHVJKXOLG-VAWYXSNFSA-N	247.297	3.320	30	40	BGEB	
Oc1ccccc1/N=C/c1ccc(F)cc1	524239	IUPUQXNVHRUSEI-OQLLNIDSSA-N	215.227	3.282	30	40	BGEB	
O/N=C(/Cl)c1c(Cl)cccc1Cl	5248552	LXWQVTNZUIURFE-YRNVUSSQSA-N	224.474	3.368	30	40	BGEB	
C[C@@H](Sc1nccnc1C#N)c1cccs1	77995352	JZDXJQRHFXMTSL-MRVPVSSYSA-N	247.348	3.263	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1cccc(F)c1	95632443	AIHKOUGVPRFKBL-CQSZACIVSA-N	220.287	3.118	30	40	BGEB	
C/C(=C\C(=O)c1ccc(Cl)s1)N(C)C	100912828	UATMBTPAALTIPE-VOTSOKGWSA-N	229.732	3.050	30	40	BGEB	
CC1=CC(C)(C)N(C)c2cc(C)c(C#N)cc21	223791675	PVFUHGAKDLXFNY-UHFFFAOYSA-N	226.323	3.498	30	40	BGEB	
C[C@@H]1CCC/C(=C/Nc2cccc(O)c2)C1=O	529719	ARAOOVMZIXCJML-QLWWJYNRSA-N	231.295	3.077	30	40	BGEB	
N#Cc1cccc(COc2ccccc2)c1	12370750	CCCLIXBSUZNVSN-UHFFFAOYSA-N	209.248	3.137	30	40	BGEB	in-vitro
C=C(C)C#CCN1CCCC[C@H]1c1cccnc1	55243433	HVZXGBBEWLRPAM-INIZCTEOSA-N	240.350	3.188	30	40	BGEB	biogenic
N#Cc1cc(C(F)(F)F)c2cc(F)ccc2n1	71261613	CCMMUSGUDKXSNB-UHFFFAOYSA-N	240.159	3.264	30	40	BGEB	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)F	84757014	COQIQRBKEGPRSG-UHFFFAOYSA-N	238.024	3.382	30	40	BGEB	in-man
CCOCCOc1ccc(N=[N+]=[N-])cc1	225769636	UDSCCRSIXJIXRT-UHFFFAOYSA-N	207.233	3.044	30	40	BGEB	
C[C@H]1CCC/C(=C/c2ccccc2)C1=O	1651964	OOXAOPCNIYOINQ-KBICQTFXSA-N	200.281	3.459	30	40	BGEB	
C=CCC[C@@]1(C)OC[C@H](c2ccccc2)O1	1689325	YLOIYJOSUBDVMN-KGLIPLIRSA-N	218.296	3.457	30	40	BGEB	
CCCCCCCC[n+]1cccc(C#N)c1	1723782	GCLWVBNVEXMZPI-UHFFFAOYSA-N	217.336	3.206	30	40	BGEB	
Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1	19484362	KCCLSEQIYOCTAB-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
Cc1ccc(-c2ccc(C#N)o2)cc1[N+](=O)[O-]	20134625	ABDIDMJLBXQPLY-UHFFFAOYSA-N	228.207	3.035	30	40	BGEB	
N#Cc1c(Br)cccc1C(F)F	238701897	SDQONHCXAPJCLM-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
Cc1cccc(N/C=C/C(=O)C(F)(F)F)c1	3223633	AKBSGZSQJSOUSK-AATRIKPKSA-N	229.201	3.052	30	40	BGEB	
O=C1C=C2CC[C@H]([C@@H]3CCCC3=O)C[C@H]2CC1	4887102	FEAAVYYTBKIDNS-OSMZGAPFSA-N	232.323	3.061	30	40	BGEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12	5222126	CVUANYCQTOGILD-UKTARXLSSA-N	232.323	3.241	30	40	BGEB	
c1ccc(C[C@H]2O[C@H]2c2ccccc2)cc1	13532535	ZMEQMWLSJBXCMR-CABCVRRESA-N	210.276	3.369	30	40	BGEB	
CCc1ccc([C@@H](C#N)N(CC)CC)cc1	19934256	KDBDORGTDJDRDP-CQSZACIVSA-N	216.328	3.155	30	40	BGEB	
O=C(/C=C/c1ccco1)c1cccc(F)c1O	36719687	ZELQJLFDCYJKNZ-VOTSOKGWSA-N	232.210	3.020	30	40	BGEB	
FC(F)(F)C(F)(Cl)C(F)(F)F	44306219	KJGXPVLCSICDQG-UHFFFAOYSA-N	204.472	3.016	30	40	BGEB	
Cc1cccc(C#C[C@@](C)(O)c2ccccc2)c1	67319268	KWQUUNAVQVAKRH-QGZVFWFLSA-N	236.314	3.254	30	40	BGEB	
Cc1cccc(N/C=C2/CCCC2=O)c1	409178198	JTJLGCLJTMJQOI-LUAWRHEFSA-N	201.269	3.044	30	40	BGEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccccc2)cc1	29786478	NOIFWEYOLLHIMW-UVTDQMKNSA-N	241.250	3.041	30	40	BGEB	
N#Cc1ccccc1CSc1nccs1	40676768	VJSHCMSKZVFFPO-UHFFFAOYSA-N	232.333	3.307	30	40	BGEB	
CN(C(=O)OC(C)(C)C)[C@@H](C#N)CC(C)(C)C	698823785	PQALTOPAJSHUPT-SNVBAGLBSA-N	240.347	3.182	30	40	BGEB	
CO[C@H](CC=O)C[C@H](C)CC(C)(C)C	1693468	BRXQMVFROPUYQR-WDEREUQCSA-N	200.322	3.053	30	40	BGEB	
Cc1c([C@@H](C#N)C2CC2)ncc(F)c1Cl	39019610	KRNSFPJOYYLZBL-QMMMGPOBSA-N	224.666	3.200	30	40	BGEB	
C=CCN(CC1CC1)C1CC(OC(C)(C)C)C1	95469458	CIUSHNSNNVGTLY-UHFFFAOYSA-N	237.387	3.231	30	40	BGEB	
Cc1c(Cl)cccc1C#C[C@@H](O)C(C)C	95631606	NBKAMJFIKWLVPG-CYBMUJFWSA-N	222.715	3.017	30	40	BGEB	
COc1ccc(F)cc1C#CCC(C)C	95633675	DSLZXXTXVJYIDE-UHFFFAOYSA-N	206.260	3.232	30	40	BGEB	
C#CCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1	761492872	RLYTVTAGVDZFEM-CYBMUJFWSA-N	244.334	3.165	30	40	BGEB	
Cc1ccc(/N=C2/NC(=N)c3ccccc32)cc1C	90892	JXKGRWTUSHVHIN-UHFFFAOYSA-N	249.317	3.310	30	40	BGEB	
C=CCC[C@H]1C[C@@H](OCC)O[C@@H](CCC=C)O1	4783613	YAHGIINGLRMFES-IHRRRGAJSA-N	240.343	3.413	30	40	BGEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccccn1	5162040	PVGBUILHNODUQV-RQZCQDPDSA-N	247.248	3.196	30	40	BGEB	
CCOc1ccc2ccccc2c1/C=N\O	16693132	INEMFHVZJWVMTR-ZROIWOOFSA-N	215.252	3.047	30	40	BGEB	
COc1ccc(CNc2ccccc2C#N)cc1	19921343	PEMKLSMHPUWWLL-UHFFFAOYSA-N	238.290	3.179	30	40	BGEB	
Cc1nc(N2CCCCC2)c(C#N)c(C)c1Cl	20494388	BYUCXVMQXLFZRX-UHFFFAOYSA-N	249.745	3.214	30	40	BGEB	
N#Cc1cccnc1SCc1ccc(F)cc1	22636483	XGZSIEYLMFGHLO-UHFFFAOYSA-N	244.294	3.385	30	40	BGEB	
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1S2	49474235	NCESZJDHEIYVMB-QMMMGPOBSA-N	231.320	3.415	30	40	BGEB	
CO/C(=N\c1cccnc1)c1ccc(Cl)cc1	100939282	UZZKTVVROLULQY-SSZFMOIBSA-N	246.697	3.460	30	40	BGEB	
CO[C@@H]1CC[C@]2(C)[C@H](C)[C@@H](C)C[C@H]3O[C@@]32C1	104081630	RDEKXMCTWLLZAT-NFTYFPCCSA-N	224.344	3.005	30	40	BGEB	
C/C=C/C(=O)c1cc(Br)ccc1F	232560982	LVUMJAHTXBZMAO-NSCUHMNNSA-N	243.075	3.347	30	40	BGEB	
C/C=C/C(=O)c1ccc(OC(F)(F)F)cc1	309383416	ZTQZYTHELKQEHJ-NSCUHMNNSA-N	230.185	3.344	30	40	BGEB	
N#CCc1ccc(NC(=O)[C@H]2CC=CCC2)cc1	12853195	LIJUNBMNFVERKB-ZDUSSCGKSA-N	240.306	3.047	30	40	BGEB	
CCNc1ccc(C#N)c(C(F)(F)F)c1	34960768	QUWSCCMBFICRIS-UHFFFAOYSA-N	214.190	3.009	30	40	BGEB	
N#CCN(Cc1ccsc1)C1CCCC1	80214930	CNXYFDHMFMVDCN-UHFFFAOYSA-N	220.341	3.016	30	40	BGEB	
Cl/C(=N/c1cccnc1)c1ccccc1	536948691	IJXGTYYUTMDCLF-NTCAYCPXSA-N	216.671	3.399	30	40	BGEB	
CC(C)(C#N)Nc1ccc(Br)cc1	5283828	QTBHIBGEPOTWGH-UHFFFAOYSA-N	239.116	3.163	30	40	BGEB	
Cc1cccc([C@H](C)OC(=O)C(C)(C)C#N)c1	71914346	ZUTYOCPMCLZAGK-NSHDSACASA-N	231.295	3.149	30	40	BGEB	
C=C(C)C(=O)c1cccc(Br)c1	38975970	FJNJLEJVMCJQKQ-UHFFFAOYSA-N	225.085	3.208	30	40	BGEB	
N#Cc1ccc(OC(F)(F)Cl)c(F)c1F	95215444	DXEHRHDTVKLLPU-UHFFFAOYSA-N	239.555	3.004	30	40	BGEB	
C=C(C)COc1cc(C)cc(C)c1C#N	96526174	HJMIXSQZBGYATC-UHFFFAOYSA-N	201.269	3.130	30	40	BGEB	
O=CCCc1cc(Cl)ccc1Cl	35643970	ACPQYTKTYNGFIO-UHFFFAOYSA-N	203.068	3.125	30	40	BGEB	in-vitro
C#Cc1cccc(NC(=O)N2CCCC[C@@H]2C)c1	40526897	PBELWLRUSYPKRI-LBPRGKRZSA-N	242.322	3.074	30	40	BGEB	
N#Cc1ccc2c(Br)cccc2c1	71256885	SSGFUDSHRVEIIF-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
C=CCNCc1ccc(C)c(C)c1OCCC	95094912	DFERUYHTTDBFLJ-UHFFFAOYSA-N	233.355	3.368	30	40	BGEB	
CCCCC[C@@H](O)C#Cc1ccc(F)cc1C	95632307	XBOIXXQLLAVTLN-OAHLLOKOSA-N	234.314	3.427	30	40	BGEB	
C=C1[C@H]2C[C@H](CO)C[C@]23CC[C@@H](C3)C1(C)C	95884317	LLJXDEJELOFFPN-XPCVCDNBSA-N	220.356	3.387	30	40	BGEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N1CCCCC1	102447638	CFBQQZFTEBXCRK-DWSHKFMRSA-N	232.371	3.451	30	40	BGEB	
CCCCCCCCCCOC(=O)[C@H](C)O	1599278	FUGCGCXGFWNOSY-LBPRGKRZSA-N	230.348	3.051	30	40	BGEB	
N#Cc1c(O)cc(C(F)F)cc1C(F)F	2802537	OARMGJHLEVYKHX-UHFFFAOYSA-N	219.137	3.139	30	40	BGEB	
CC[C@H](CC#N)n1nc(C(F)(F)F)cc1C	12395781	VESHRDIOBWQKEO-MRVPVSSYSA-N	231.221	3.075	30	40	BGEB	
CC[C@@](C)(O)C#Cc1ccc(C)c(Cl)c1	95631618	JBORDXNVEMGDDF-CYBMUJFWSA-N	222.715	3.161	30	40	BGEB	
N#Cc1ccc(C(F)F)cc1Br	238694802	ZDLHEYYAFVFOJZ-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB	
ON=Cc1sccc1Oc1ccccc1	254287947	ILHMQLOQEDQAAU-UHFFFAOYSA-N	219.265	3.349	30	40	BGEB	
CCc1cc(C)n(Cc2ccc(F)cc2)c1C#N	78405326	NPZANZNLRIGEMC-UHFFFAOYSA-N	242.297	3.418	30	40	BGEB	
C#Cc1cc(Br)cc(C(F)(F)F)c1	83851978	HLNAMABCFIOCQW-UHFFFAOYSA-N	249.029	3.449	30	40	BGEB	
CCCC[C@@H](/C=C(/C(C)=O)C(=O)OCC)CC	104261025	INKBTEAQIGYSOC-IXJPEXDMSA-N	240.343	3.281	30	40	BGEB	
C=CCSc1snnc1-c1ccccc1	3118889	QHNZUOIGWRURRQ-UHFFFAOYSA-N	234.349	3.483	30	40	BGEB	
C#CCO[C@H](C)c1ccc(Br)cc1	72210000	WYITYXGRXXNWMZ-SECBINFHSA-N	239.112	3.160	30	40	BGEB	
C/C(=N\O)c1cc(Cl)sc1Cl	100067331	REIQWYVJTGMUMC-YCRREMRBSA-N	210.085	3.253	30	40	BGEB	
O=C(/C=C/c1ccc(Cl)cc1)[C@]12CCC[C@H]1O2	163752	HBAJHGLMERDARC-QLNSKBQOSA-N	248.709	3.244	30	40	BGEB	
COc1ccc2c(c1)CC[C@]1(C)CC(=O)C=C21	1556399	HGVYAVOYJCIYMV-OAHLLOKOSA-N	228.291	3.004	30	40	BGEB	
N#CCCCC(=O)c1ccccc1Cl	2392816	FNGABGCJIKNTNN-UHFFFAOYSA-N	207.660	3.217	30	40	BGEB	
CCCCCCCCn1nc(C)sc1=N	3772559	FHVCYQLOUBHJAR-UHFFFAOYSA-N	227.377	3.093	30	40	BGEB	
CCCCC[C@H](O)C#Cc1ccc(OCC)cc1	95632073	QGIZOEKLFCCVNE-HNNXBMFYSA-N	246.350	3.378	30	40	BGEB	
O/N=C1/CCCc2c1[nH]c1ccc(Cl)cc21	100469530	SFQBXMSMBXJAMG-PTNGSMBKSA-N	234.686	3.336	30	40	BGEB	
Nc1cccc(C=CC(=O)c2ccccc2)c1	1951300974	YCYTZAFYXNCYAD-UHFFFAOYSA-N	223.275	3.165	30	40	BGEB	
CCCCCCOc1ccc(/C=N/O)cc1	11864423	QYDNPDYSYAFFQI-SDNWHVSQSA-N	221.300	3.454	30	40	BGEB	
N#Cc1ccnc(Oc2ccccc2Cl)c1	12375667	MGQVZGPTGDVVIR-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	in-vitro
CCC(CC)Nc1ccc(CC#N)cc1	37071450	TUSNVRKZRBEAMR-UHFFFAOYSA-N	202.301	3.353	30	40	BGEB	
C=C(C)CN(CC)C(=O)CCc1ccsc1	40472935	NREQDPKFZICNAM-UHFFFAOYSA-N	237.368	3.105	30	40	BGEB	
N#Cc1cc2ccccc2cc1Br	71256682	IYLZOFMITFRPDU-UHFFFAOYSA-N	232.080	3.474	30	40	BGEB	
Cc1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1C	1607911	WNTDZWYADCBUCU-VFNNOXKTSA-N	245.366	3.083	30	40	BGEB	
C=C(Cl)CCc1ccccc1C(=O)O	2579553	OEPNBVSLEVRPON-UHFFFAOYSA-N	210.660	3.070	30	40	BGEB	
CC1=CC[C@@H]2N=C(c3ccccc3)C[C@@]2(C)C1=O	4429020	PFVDLRROPRIHAT-GOEBONIOSA-N	239.318	3.173	30	40	BGEB	
C=CCOc1ccc(CN[C@H](C)CC)cc1	6540823	QVLOENKJVVMTFY-GFCCVEGCSA-N	219.328	3.140	30	40	BGEB	
CC(C)=N/N=c1/scc(-c2ccccc2)n1C	1415497	HMLUHNDWLXXBLR-FYWRMAATSA-N	245.351	3.050	30	40	BGEB	
CC(C)(C)C(=O)[C@@H]1O[C@@H]1c1ccc(Cl)cc1	3203249	SWVNSDLIZQFPPN-GHMZBOCLSA-N	238.714	3.395	30	40	BGEB	
C(=N\Nc1ccc2ccccc2n1)\c1ccccn1	4787540	RQKUHYQNHJJIFO-BOPFTXTBSA-N	248.289	3.076	30	40	BGEB	
Cc1cc(F)ccc1NC(=O)C1(C#N)CCCC1	15517010	BQXDRBRZGXYDJZ-UHFFFAOYSA-N	246.285	3.157	30	40	BGEB	
COc1ccc(/C=N/c2cccc(N)c2)cc1	16215979	QTZTZCKSDPYIJX-MHWRWJLKSA-N	226.279	3.028	30	40	BGEB	
N#Cc1ccc(CNC2(c3ccccc3)CC2)cc1	77378622	QWFQFHAOFWDQJF-UHFFFAOYSA-N	248.329	3.337	30	40	BGEB	
C=CCNCc1cc(C)ccc1OC(C)C	95094933	BLZWCFAYSLFQBW-UHFFFAOYSA-N	219.328	3.058	30	40	BGEB	
C(=N\c1cnc2ccccc2c1)\c1cccnc1	104077010	VVWMGEZLUIGLMJ-YVLHZVERSA-N	233.274	3.380	30	40	BGEB	
CCOc1ccccc1/N=C\c1cccn1C	409098507	QFLURZOAMUDCBU-PTNGSMBKSA-N	228.295	3.174	30	40	BGEB	
N#Cc1ccccc1NC(=O)C1CCCCC1	130455	FVGCSOLGLUXNTB-UHFFFAOYSA-N	228.295	3.077	30	40	BGEB	
Cc1cccc(O)c1/N=C/c1ccccc1O	224269	NFFVZACQSMXEGW-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]12	3897050	CVUANYCQTOGILD-RMRHIDDWSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
O=C1C=C(Cl)C[C@H](c2cccs2)C1	22126728	YFZPMXNCXGVGCS-ZETCQYMHSA-N	212.701	3.317	30	40	BGEB	
CCCN(CCC#N)[C@@H]1CCc2ccccc2C1	60039889	SGGAVWNKJHJPHE-MRXNPFEDSA-N	242.366	3.170	30	40	BGEB	
CC(C)(C#N)c1cc(C=O)cc(C(C)(C)C#N)c1	77292862	ASENLPBGAFMFPN-UHFFFAOYSA-N	240.306	3.101	30	40	BGEB	in-vitro
CCN(CC)CC#Cc1ccc(C)c(Cl)c1	95631644	ROEFXAFIILFUCH-UHFFFAOYSA-N	235.758	3.342	30	40	BGEB	
Cc1nc(Cc2ccccc2)sc1CC#N	1671225	JISZZJDKFSQIIR-UHFFFAOYSA-N	228.320	3.108	30	40	BGEB	
CCn1ccnc1SCc1ccccc1C#N	40481348	KGPPMBZGSVFPOW-UHFFFAOYSA-N	243.335	3.067	30	40	BGEB	
C=C(C)C#CCN1CCCC[C@@H]1c1cccnc1	55243429	HVZXGBBEWLRPAM-MRXNPFEDSA-N	240.350	3.188	30	40	BGEB	biogenic
Cc1cc([C@H](C)Nc2ncccc2C#N)c(C)o1	44730918	WEZVHYNRNWDIQL-JTQLQIEISA-N	241.294	3.336	30	40	BGEB	
Cc1ccc(/C=C/C(=O)c2ccco2)o1	71977205	LRMPTNHFIBOQCF-VOTSOKGWSA-N	202.209	3.077	30	40	BGEB	
Cc1ccc(Cl)cc1Oc1nccnc1C#N	88729854	FJEPJSBEJFALSC-UHFFFAOYSA-N	245.669	3.102	30	40	BGEB	
CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C	30734561	FRBPMCJBOQULJX-ZROIWOOFSA-N	229.323	3.195	30	40	BGEB	
C=CCOc1ccc(Br)cc1C	57523718	DFMLMQUBXUWVIW-UHFFFAOYSA-N	227.101	3.322	30	40	BGEB	
C=C(C)CN(CC)[C@H](C)c1ccccn1	95978553	DZXREXQWNZOGHR-GFCCVEGCSA-N	204.317	3.041	30	40	BGEB	
CCCCN(CCCC)C[C@H]1OC1(C)C	1894774	KVBGOVRYRMFEQS-GFCCVEGCSA-N	213.365	3.066	30	40	BGEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]12	4832997	PXOYOCNNSUAQNS-GVAXYQGFSA-N	232.323	3.241	30	40	BGEB	endogenous,in-man
N#Cc1ccc2nc(C(F)(F)F)ccc2c1	22014880	PRWOBMOPXURCSM-UHFFFAOYSA-N	222.169	3.125	30	40	BGEB	
N#Cc1c(-c2ccccc2F)ccnc1S	96529797	CUAWIUQZTWDCNC-UHFFFAOYSA-N	230.267	3.048	30	40	BGEB	
C=C(C)C(=O)c1cccc(OC(C)C)c1	169191086	HEUZRGCSUKQARF-UHFFFAOYSA-N	204.269	3.233	30	40	BGEB	
CCC1(C(Cl)(Cl)Cl)C=CC(=O)C=C1	1600005	HMZDOYSWUSEWPI-UHFFFAOYSA-N	239.529	3.448	30	40	BGEB	
C#CCOc1ccccc1CNc1ccccc1	2093824	SABXVGYPOCSHOW-UHFFFAOYSA-N	237.302	3.311	30	40	BGEB	
Cc1ccc(OC(=O)c2ccc(C#N)cc2)cc1	6070938	KGPJCLWSEDMMGA-UHFFFAOYSA-N	237.258	3.086	30	40	BGEB	
CCOc1cc(Cl)c(C#N)cc1OCC	71464607	MGJKVMHFIOMCPV-UHFFFAOYSA-N	225.675	3.009	30	40	BGEB	
Cc1ccc(CC#N)c(F)c1C(F)(F)F	98210868	VNILPJPGBDSOSP-UHFFFAOYSA-N	217.165	3.219	30	40	BGEB	
CCc1ccc2[nH]c3c(c2c1)CCC/C3=N\O	100484742	LWWGCUIRSIHUDM-DTQAZKPQSA-N	228.295	3.245	30	40	BGEB	
C[Si](C)(C)C#Cc1cc(F)c(F)c(F)c1	197009379	DXYJNFXSJYLMKH-UHFFFAOYSA-N	228.289	3.333	30	40	BGEB	
C=CCOc1cc(Cl)c(C#N)cc1OCC	225293645	DGQGHAXEBORGRC-UHFFFAOYSA-N	237.686	3.175	30	40	BGEB	
Cc1cc(/C=N\c2cccc(O)c2)c(C)n1C	408777110	VISXTBLXNPZGLM-DHDCSXOGSA-N	228.295	3.098	30	40	BGEB	
CCCCCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1	1734154	CXUOKVDJNNCMAH-HIFRSBDPSA-N	248.322	3.250	30	40	BGEB	
Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1	12375733	GCAVNCINXJNLED-DTQAZKPQSA-N	246.697	3.149	30	40	BGEB	in-vitro
C[C@@H](C#N)Sc1ccc2ccccc2n1	44865738	SUAPAPKHINGSOR-VIFPVBQESA-N	214.293	3.239	30	40	BGEB	
CC[C@@](O)(C#Cc1ccccc1)c1ccccc1	67319260	VWWIOXWPPIIOET-QGZVFWFLSA-N	236.314	3.336	30	40	BGEB	
CC(C)Cn1c(CC#N)nc2cc(Cl)ccc21	71744341	RYTXUJIVMWEJMQ-UHFFFAOYSA-N	247.729	3.412	30	40	BGEB	
CC(C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631468	ZYDQXMOJXQRCNM-UHFFFAOYSA-N	216.324	3.107	30	40	BGEB	
Cc1ccc(/N=C/c2cnn(C)c2C)cc1C	337420	DCZMZVUDYAPKRH-OVCLIPMQSA-N	227.311	3.096	30	40	BGEB	
C=C(C)CCc1cc(OC)cc(OC)c1	43208809	NBBRAUJQPGTIJA-UHFFFAOYSA-N	206.285	3.213	30	40	BGEB	
CC(C)[C@@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631464	GLAVCNBKCOZRBJ-HNNXBMFYSA-N	246.350	3.232	30	40	BGEB	
CC(C)([C@@H]1CC[C@H]2O[C@@H]2C1)[C@@H]1CC[C@H]2O[C@@H]2C1	100061576	HVMHLMJYHBAOPL-FAYOZSNISA-N	236.355	3.148	30	40	BGEB	
C/C(Cl)=N\OC(=O)Nc1cccc(Cl)c1	100228568	ZOKHSMRSYFJUPI-AWNIVKPZSA-N	247.081	3.461	30	40	BGEB	
C/C(=N\O)c1sc2nc3ccccc3n2c1C	100919592	OPFFSJMMXHXUNI-VGOFMYFVSA-N	245.307	3.056	30	40	BGEB	
CC(=O)C=CP(=O)(OC(C)C)OC(C)C	1857793388	RXDLGWVPUAZIAP-UHFFFAOYSA-N	234.232	3.132	30	40	BGEB	
C=CCC[C@]1(C)OC[C@H](c2ccccc2)O1	1689324	YLOIYJOSUBDVMN-ZIAGYGMSSA-N	218.296	3.457	30	40	BGEB	
O/N=C/c1ccc(Sc2ccccc2)nc1	72225192	UVKBAYDAKMGBGH-NTEUORMPSA-N	230.292	3.041	30	40	BGEB	
CC(C)(CCC#N)CN1C[C@@H]2CC=CC[C@H]2C1	93591313	NUIJPGIJZNLCHS-KBPBESRZSA-N	232.371	3.214	30	40	BGEB	
CN(C)c1ccc(/N=C\c2ccccc2O)cc1	104088409	RUBPVOQOOZQXET-WJDWOHSUSA-N	240.306	3.209	30	40	BGEB	
C=C(C)[C@@H](C)OC(=O)Nc1ccccc1	8619323	RRXBCZBELGDXMU-SNVBAGLBSA-N	205.257	3.200	30	40	BGEB	
CN(CCCC#N)Cc1ccc(Cl)cc1	42224083	QGMAEZLDKNYIGG-UHFFFAOYSA-N	222.719	3.076	30	40	BGEB	
Cc1cc(Cl)ccc1C#CC1(O)CCCC1	95633435	FPLLFAFXABIFLJ-UHFFFAOYSA-N	234.726	3.305	30	40	BGEB	
C#Cc1cc(C)nc2c(Cl)cccc12	685937118	BAUNYQOLSXUUNB-UHFFFAOYSA-N	201.656	3.178	30	40	BGEB	
COC(=O)c1ccc(/N=C/c2cccs2)cc1	46425	GJOVIKHZUABMQE-NTEUORMPSA-N	245.303	3.285	30	40	BGEB	
SCCc1ccc(Cl)c(Cl)c1	57494343	CNLFYURUBRDFCA-UHFFFAOYSA-N	207.125	3.466	30	40	BGEB	
Fc1cccc(Cl)c1C#CBr	1083804927	GWDBFTHIYSHYLR-UHFFFAOYSA-N	233.467	3.183	30	40	BGEB	
O=C(c1ccccc1)[C@@H]1O[C@H]1c1cccs1	506602	APSUDWORIWXPLH-STQMWFEESA-N	230.288	3.071	30	40	BGEB	
C=C/C(=N\c1ccccc1OC)NC(C)(C)C	1572254	BJXQQMOKILVDEB-UHFFFAOYSA-N	232.327	3.299	30	40	BGEB	
CC1=C(C(C)(C)C)C(=O)c2ccccc2C1=O	1580401	FAGPRNCVCGPWQA-UHFFFAOYSA-N	228.291	3.428	30	40	BGEB	
Fc1ccc(/N=C/c2ccc[nH]2)c(F)c1F	3241697	IUQQKQUTLVODRD-OMCISZLKSA-N	224.185	3.183	30	40	BGEB	
C=CCOc1ccc(CNCCCC)cc1OC	7261669	HFIRJIWLMBWKRB-UHFFFAOYSA-N	249.354	3.150	30	40	BGEB	
C=CCNCc1cc(Cl)cc(Cl)c1OC	8469564	DFRXLDWEIKIINV-UHFFFAOYSA-N	246.137	3.278	30	40	BGEB	
CC(C)C[C@@H](C#N)NC(=O)CCC1CCCC1	69451217	MOQSKDGBADHHFC-ZDUSSCGKSA-N	236.359	3.011	30	40	BGEB	
Cc1ccccc1[C@@H](OC[C@H]1CO1)C(F)(F)F	95096076	PTNKLMRIYSJFGP-MWLCHTKSSA-N	246.228	3.014	30	40	BGEB	
O/N=C1\[C@@H]2C=C[C@H](c3ccccc3)[C@@H]1CC2	104098386	UKVSSSOBTYIKOI-QHRPLHADSA-N	213.280	3.196	30	40	BGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NC(C)(C)C)C2	1448527	YFHUIBVOBWLDFX-NHYWBVRUSA-N	235.371	3.284	30	40	BGEB	
N#CCCCc1nc2ccccc2s1	45237945	PIYAUBCNJIBGBG-UHFFFAOYSA-N	202.282	3.143	30	40	BGEB	
N#Cc1ccc(OC(F)(F)F)cc1Cl	90567449	OZFIJIGOVVNMDI-UHFFFAOYSA-N	221.565	3.110	30	40	BGEB	
C#CCN[C@@H](C)c1ccc(-c2cccnc2)cc1	95985875	DIVVOKROGOCMLM-ZDUSSCGKSA-N	236.318	3.032	30	40	BGEB	
COc1ccc(CSCC#N)cc1Cl	188668426	AJXHCNKAOYXKPN-UHFFFAOYSA-N	227.716	3.105	30	40	BGEB	
N#Cc1ccc(Cl)c(-c2ccc(C=O)o2)c1	216725368	PRWBISSVJKMBQV-UHFFFAOYSA-N	231.638	3.284	30	40	BGEB	
Clc1cccc(N/N=C/C=C/c2ccco2)n1	13897048	ZAQJIRBBANWTLT-JIYOCYDZSA-N	247.685	3.439	30	40	BGEB	
CCO/C=C(/C(=O)C(F)(F)F)c1ccccc1	38272742	LDZWIXFLGQQRLL-CSKARUKUSA-N	244.212	3.195	30	40	BGEB	
C[C@H](C#N)Sc1ncc(-c2ccc(F)cc2)o1	40034388	RYBYLQQRYLIIDV-MRVPVSSYSA-N	248.282	3.485	30	40	BGEB	
N#Cc1cccnc1N[C@H]1CCc2ccccc21	40477331	SMUKUOCZCDZREC-AWEZNQCLSA-N	235.290	3.053	30	40	BGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccccc1F	40480110	SEDLTSVUFJYGPC-JTQLQIEISA-N	241.269	3.265	30	40	BGEB	
C[C@@H]1CCC(=O)/C(=C/c2ccccc2)C1	39271216	ZQGNKNYBPLSFHO-BVRAVYJCSA-N	200.281	3.459	30	40	BGEB	
CC(C)c1nc(Cl)c(Cl)cc1C#N	96510632	KOIXIODCELPRFO-UHFFFAOYSA-N	215.083	3.383	30	40	BGEB	
COc1ccc(OC)c(/C=N\c2ccccc2)c1	103893509	RQHVOBHEIHXBLT-WJDWOHSUSA-N	241.290	3.454	30	40	BGEB	
CC(C)(C)C(=O)/C(O)=C\c1ccccc1	104092333	CSADPADNFJNWRI-PKNBQFBNSA-N	204.269	3.201	30	40	BGEB	
Fc1cccc(N/N=C2/C=Nc3ccccc32)c1	108160156	JXSYKCQWESZYIQ-JXAWBTAJSA-N	239.253	3.358	30	40	BGEB	
Cc1ccc(N/C=C2/CCCC2=O)cc1	204930313	DKZOSZDCWLPZEN-LUAWRHEFSA-N	201.269	3.044	30	40	BGEB	
N#Cc1ccccc1Oc1ncnc2ccccc12	12895303	JLYVIZGDHDPLPR-UHFFFAOYSA-N	247.257	3.294	30	40	BGEB	
Cn1c(/C=N/C2CCCCC2)nc2ccccc21	13757106	WOIUIWGBSPSAGF-LFIBNONCSA-N	241.338	3.325	30	40	BGEB	
Cc1cn(Cc2csc(C(C)C)n2)cc1C#N	79104318	WWVIFEHDDWTPGF-UHFFFAOYSA-N	245.351	3.296	30	40	BGEB	
Cc1cccc2c1NC(=O)/C2=N\c1ccccc1	8656726	GBSBTXRIVDLSRV-UHFFFAOYSA-N	236.274	3.068	30	40	BGEB	
C[C@H]1[C@@H]2Cc3ccccc3O[C@]2(C)CC[C@H]1C=O	13616807	YKCKTEJJLHWKKJ-AOLWHUPESA-N	244.334	3.241	30	40	BGEB	
CC(C)(C)C(=O)/C=C(N)/C=C/c1ccccc1	18137004	VCMCHYDUKRRPDD-LTCRFSFDSA-N	229.323	3.158	30	40	BGEB	
Cc1nc(N(C)c2ccccc2)ccc1C#N	72224377	AXYRQDXNYREHCU-UHFFFAOYSA-N	223.279	3.030	30	40	BGEB	
C#CCC[C@@H](CC)OC(=O)/C=C/c1ccco1	84727800	IQUSEWPCBQFEND-BZYZDCJZSA-N	232.279	3.028	30	40	BGEB	
Cc1cc(C)cc(N/C=C2/CCCC2=O)c1	409173378	LMWDAPBVCUVWNE-XFXZXTDPSA-N	215.296	3.352	30	40	BGEB	
C/C(=N\N)c1ccc(Cl)c(Cl)c1Cl	6051776	FMYFBBTUNZDKAU-YIXHJXPBSA-N	237.517	3.330	30	40	BGEB	
O=C(/C=C\c1ccco1)/C=C/c1ccco1	6058970	XOOFLVNFEPIPIW-CGXWXWIYSA-N	214.220	3.168	30	40	BGEB	
Cc1ccc(Sc2ncccc2/C=N/O)cc1	15987530	FIOKAAQADGLOJY-OQLLNIDSSA-N	244.319	3.349	30	40	BGEB	
N#Cc1c(-c2ccccc2F)ccnc1Cl	41260111	YQZQLDDXXCTZQD-UHFFFAOYSA-N	232.645	3.413	30	40	BGEB	
Cc1nc(SC(C)(C)C)ccc1/C=N/O	72224895	KHAVABCARPNPNA-KPKJPENVSA-N	224.329	3.089	30	40	BGEB	
CCc1c[nH]c(SCc2ccc(C#N)cc2)n1	96474533	VSOXBEMJMLDUCF-UHFFFAOYSA-N	243.335	3.136	30	40	BGEB	
CC1(C)OB([C@@]23CCC[C@@H]2C3)OC1(C)C	1535405658	PVRRUYCRESEPEV-BXKDBHETSA-N	208.110	3.023	30	40	BGEB	
C=CC[C@@H]1Nc2ccccc2N[C@H]1CC=C	182681	MLKXLUABNFQTNB-RYUDHWBXSA-N	214.312	3.413	30	40	BGEB	
O=C(/C=C/c1cccnc1)c1ccc(F)cc1	4363521	FRYWLNMRJYVFMB-FPYGCLRLSA-N	227.238	3.117	30	40	BGEB	
Cc1nc2ccccc2n1[C@H]1CCCC/C1=N\O	5337951	BEQZKODZRTYYCE-AOHITCTBSA-N	243.310	3.290	30	40	BGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccoc1	5750166	YETYQPKVPCNIHD-ZZXKWVIFSA-N	243.218	3.084	30	40	BGEB	
CCn1cc(C(=O)/C=C/c2ccc(C)s2)cn1	60108572	AGAQFJLWCFQPGG-VOTSOKGWSA-N	246.335	3.169	30	40	BGEB	
N#Cc1ccc(SCc2ncc[nH]2)c(Cl)c1	95437145	KPWJDXNNWLYASK-UHFFFAOYSA-N	249.726	3.227	30	40	BGEB	
COc1ccc(/C=N\c2ccccc2)cc1	100024952	MSWPGMRTURVKRJ-PTNGSMBKSA-N	211.264	3.446	30	40	BGEB	
ClC1(Cl)[C@@]23CC=CC[C@]12C[C@H]1O[C@@H]1C3	100733816	ZNMPIKYJPNQSHC-ZYUZMQFOSA-N	231.122	3.058	30	40	BGEB	
N#Cc1cccc(C(=O)C(Cl)(Cl)Cl)c1	197590733	ASWJBQOWEUBBCI-UHFFFAOYSA-N	248.496	3.111	30	40	BGEB	
CC(C)(C)c1ccc(N2CCC[C@@H]2C=O)cc1	228980641	RJGXJABFOWVDJW-CQSZACIVSA-N	231.339	3.152	30	40	BGEB	
Fc1cc(F)c(C(F)(F)F)c(F)c1F	2556408	TXCAZKMXLKWUTK-UHFFFAOYSA-N	218.071	3.262	30	40	BGEB	
CC(C)(C)c1ccc(OCCC#N)cc1	3223891	UOPNQUZHGDFIBT-UHFFFAOYSA-N	203.285	3.277	30	40	BGEB	
C#CCn1c(CCCC)nc2ccccc21	7542416	RDDGZOBLQBSCTR-UHFFFAOYSA-N	212.296	3.012	30	40	BGEB	
Oc1ccccc1/C=N\c1ccc(Cl)cn1	17063037	OIKKSTQJBPWAQN-AUWJEWJLSA-N	232.670	3.191	30	40	BGEB	
Nc1ccc2c(c1)/C(=N/O)c1cc(Cl)ccc1-2	104081851	UMPLPNSTPRVGNE-DTQAZKPQSA-N	244.681	3.129	30	40	BGEB	
CC(C)=CCC1=C(O)C(=O)C2=C(CCCC2)C1=O	104091647	RCOYWMHRNFLBHP-UHFFFAOYSA-N	246.306	3.177	30	40	BGEB	
C#CCCCCC#CCN(C(C)C)C(C)C	1837075	YFWYTHBWBFMOAB-UHFFFAOYSA-N	219.372	3.302	30	40	BGEB	
CCCCOc1ccc(/C=N\O)cc1OCC	11958911	LCSDBOZBRFUFLD-UVTDQMKNSA-N	237.299	3.072	30	40	BGEB	
COc1ccc(/N=C/c2ccc(C#N)cc2)cc1	18143223	ASVSTYQWCPHCFY-GZTJUZNOSA-N	236.274	3.317	30	40	BGEB	
CC(C)(C)C(=O)Nc1ccc(C(C)(C)C#N)cc1	25840846	IYGHTLDDRDETSA-UHFFFAOYSA-N	244.338	3.472	30	40	BGEB	
COc1ccc2nc(NN=C(C)C)sc2c1	39315683	XDGCIRPROBPNPK-UHFFFAOYSA-N	235.312	3.113	30	40	BGEB	
CC(C)(C)C(=O)CCc1ccc(C#N)cc1	65530958	WPNJLTOELCVMBV-UHFFFAOYSA-N	215.296	3.106	30	40	BGEB	
C[C@@H](CC#N)N(C)Cc1ccccc1Cl	96319904	LBMVJONPJXPBEL-JTQLQIEISA-N	222.719	3.074	30	40	BGEB	
C/C=C/C(=O)c1ccccc1OC(F)F	308794189	GDAICUJQDIGUQY-GORDUTHDSA-N	212.195	3.047	30	40	BGEB	
N#CN=C(c1ccccc1)c1ccccc1	41156	HGCFJCRRNADPPY-UHFFFAOYSA-N	206.248	3.005	30	40	BGEB	
C=CCN(CC=C)C(=O)[C@@H](CC)CCCC	2739086	QOBKEWCZTQRUBN-ZDUSSCGKSA-N	223.360	3.403	30	40	BGEB	
O=C1CCC/C1=C/Nc1ccc(Cl)cc1	5125518	GHKQKHGTYYTBHQ-HJWRWDBZSA-N	221.687	3.389	30	40	BGEB	
COc1cccc(N/C=C/C(=O)C(C)(C)C)c1	409086177	GEKNSWOFKWAHCS-CMDGGOBGSA-N	233.311	3.236	30	40	BGEB	
CCCCCCCCCC[C@H](O)CC(=O)O	2558056	CWSNHZHHWHLJIM-LBPRGKRZSA-N	230.348	3.353	30	40	BGEB	biogenic
COc1cccc(/C=C2\CCCCC2=O)c1	4218358	OOSNWUQTBWDRSA-FMIVXFBMSA-N	216.280	3.222	30	40	BGEB	
C/C=C(/CC)[C@@](C#N)(CCC)C(=O)OCC	17162133	PMDFEEYNTHMXOH-GXJZLWQJSA-N	223.316	3.216	30	40	BGEB	
Oc1ccc(Cl)cc1/C=N/N=C/c1ccco1	1709376	QJWBAXXBVYAQEL-IROCBMIISA-N	248.669	3.092	30	40	BGEB	
CCC[C@](C)(C#N)c1ccc(OC)cc1	1871378	YORVPRRRMBFOER-CYBMUJFWSA-N	203.285	3.277	30	40	BGEB	
C(#Cc1ccccc1)/C=N\c1ccccc1	5601000	CQPDOPCUMQSGHZ-SSZFMOIBSA-N	205.260	3.441	30	40	BGEB	
Clc1ccc(C#Cc2cccnc2)cc1	6829164	CJCHMDREYATWLL-UHFFFAOYSA-N	213.667	3.135	30	40	BGEB	
Cc1ncc(/C=C\C(=O)c2ccccc2O)s1	33376552	PBWGAYSBRBDYNF-SREVYHEPSA-N	245.303	3.053	30	40	BGEB	
C[C@@](O)(C#Cc1cccc(F)c1)c1ccccc1	95632451	XQSMPHWJTAVMEM-MRXNPFEDSA-N	240.277	3.085	30	40	BGEB	
CCOC(=O)c1cccc(C(=O)C=C(C)C)c1	575362092	BAXMUIAETVXFLM-UHFFFAOYSA-N	232.279	3.012	30	40	BGEB	
O=C(/C=C/Nc1ccccn1)c1ccc(F)cc1	16545943	IOIGSJGBCROHLW-CSKARUKUSA-N	242.253	3.029	30	40	BGEB	
C=C(Cl)CN(C(C)=O)[C@@H]1CCc2ccccc21	69666011	HFKIYCHESPHHPC-CQSZACIVSA-N	249.741	3.275	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccco2)o1	71977219	VOVSMCPXDADFRC-AATRIKPKSA-N	202.209	3.077	30	40	BGEB	
CCN(/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC	141927227	IUPFRAHKPNPJPI-UAJRFJEFSA-N	235.371	3.237	30	40	BGEB	
CC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1	247925	DDDJQYLRJRJTTP-MHWRWJLKSA-N	239.274	3.345	30	40	BGEB	
C/N=C(/NC)C(c1ccccc1)c1ccccc1	1602520	CVPNNYUFAVGUBT-UHFFFAOYSA-N	238.334	3.066	30	40	BGEB	
C=CC[C@H](C)/C(=N\[N+](C)(C)C)c1ccccc1	5412010	WEVQZRDKXQSQOL-ZGTROFRASA-N	231.363	3.309	30	40	BGEB	
O/N=C/c1ccccc1Oc1ccccc1	8649072	IIQBJMKPYCLIAD-GXDHUFHOSA-N	213.236	3.287	30	40	BGEB	
C=CC[C@H](O)c1cccc(Br)c1	15441111	CREBZCVYMPZHFQ-JTQLQIEISA-N	227.101	3.059	30	40	BGEB	
ON(/C=N\c1ccccc1)c1ccccc1	17061519	GNCUJTYMROKRDF-KAMYIIQDSA-N	212.252	3.242	30	40	BGEB	
N#Cc1ccc(C(=O)c2c[nH]c3ccccc23)cc1	199773016	BPPHXWRRZCJLHB-UHFFFAOYSA-N	246.269	3.271	30	40	BGEB	
C#Cc1c(Cl)ccc(Br)c1F	258830499	HEUAQYONGOADKY-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
Nc1ccc(/C=C/C(=O)c2ccccc2)cc1	5338307	ODCATTUUPYWMMI-DHZHZOJOSA-N	223.275	3.165	30	40	BGEB	
Cc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)o1	5560534	NBOJWRVMWPCIJS-HSFXNQSJSA-N	220.316	3.185	30	40	BGEB	
N#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	16493630	PBBDYVUIZBDEQF-UHFFFAOYSA-N	247.257	3.275	30	40	BGEB	
CSC(=NC#N)Sc1ccccc1C	299888750	WHQUATUZTNYOFO-UHFFFAOYSA-N	222.338	3.287	30	40	BGEB	
C=CCSc1nc2cc(C)c(C)cc2[nH]1	4293968	UBKRYFUNBXFGDH-UHFFFAOYSA-N	218.325	3.458	30	40	BGEB	
ON=Cc1ccc(F)c(Oc2ccccc2)c1	242463444	DBGJLFKUOLXQGH-UHFFFAOYSA-N	231.226	3.426	30	40	BGEB	
CCCCCCC/C=C(/C(C)=O)C(=O)OCC	1713974	QHRKNRZYJVTILX-QBFSEMIESA-N	240.343	3.425	30	40	BGEB	
C(=N/c1ccco1)\c1ccc(N2CCCC2)o1	59138682	VZEXLUBXCOIHNC-GXDHUFHOSA-N	230.267	3.223	30	40	BGEB	
CCC[C@@H](C)C(=O)C#Cc1ccccc1	90416125	SFBOXKUQPGYSAA-GFCCVEGCSA-N	200.281	3.043	30	40	BGEB	
CCCCCCC[C@H](N)c1ccccn1	107552742	YXPUFLAEGOKZPY-LBPRGKRZSA-N	206.333	3.442	30	40	BGEB	
CC(C)c1ccc(C[S@@](=O)CCCC#N)cc1	187072448	CSTLOKPHKXFGNG-KRWDZBQOSA-N	249.379	3.362	30	40	BGEB	
CCCCCCc1ccc(C(/C=N\O)=N/O)cc1	5418503	VYPIGNKKBINPAV-RONYGQJDSA-N	248.326	3.448	30	40	BGEB	
C=CCOc1c(Cl)cc(Cl)cc1CO	35662671	NNPVHNGWCILJDK-UHFFFAOYSA-N	233.094	3.051	30	40	BGEB	
CCCC#CCN1CCCC[C@H]1c1cccnc1	55231634	XAKLHBLBUIGDMX-INIZCTEOSA-N	242.366	3.412	30	40	BGEB	biogenic
N#Cc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13	101046537	UAMXDFMEEJJIGE-YPMQNCMRSA-N	207.276	3.025	30	40	BGEB	
CCCOc1c(C)cc(C(=O)CC#N)cc1C	113704449	AZXAEZWBXQJFPX-UHFFFAOYSA-N	231.295	3.189	30	40	BGEB	
CCC(CC)C(=O)c1ccccc1C#N	308820566	YBQQPVLWBJHWGM-UHFFFAOYSA-N	201.269	3.177	30	40	BGEB	
N#C[C@]1(c2ccccc2)N=N[C@H]2CCCC[C@@H]21	5081667	TYNSGSXOSWYHOS-MELADBBJSA-N	225.295	3.430	30	40	BGEB	
C#Cc1ccc(Oc2ccc(C#C)cc2)cc1	34146145	XNNLEMUSWLWGMY-UHFFFAOYSA-N	218.255	3.442	30	40	BGEB	
CC(C)C(=O)[C@@H](C#N)c1ccc(Cl)cc1	34975633	KENBWTPYJULPQJ-NSHDSACASA-N	221.687	3.172	30	40	BGEB	
Cc1cc2c(Br)cc(C#N)cc2[nH]1	96320708	NPMVFPHDIPWLDS-UHFFFAOYSA-N	235.084	3.111	30	40	BGEB	
CCCCCC/C(=N\O)c1ccccn1	100165136	IMBPTFHRKCPHPX-WYMLVPIESA-N	206.289	3.230	30	40	BGEB	
O/N=C\c1ccccc1OCc1ccc(F)cc1	100250037	IUBMYWIOUDJIKO-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
CCN(CC)CCC(=O)/C=C/c1ccc(C)cc1	1613983	BEIQLZGNHKXOSN-ZHACJKMWSA-N	245.366	3.309	30	40	BGEB	
N#CCCC(=O)c1ccc(C(F)(F)F)cc1	2392916	VCUOVUPYSQJDRV-UHFFFAOYSA-N	227.185	3.192	30	40	BGEB	
Cc1ccc(/C=N/Nc2nc(C)c(C)s2)o1	4600517	WINZMSRXPFXJIJ-WUXMJOGZSA-N	235.312	3.107	30	40	BGEB	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCCCC#N	75838076	ZIRPOEVAAJJRGV-RDBSUJKOSA-N	220.360	3.333	30	40	BGEB	
O=C1C=C2CCCC[C@H]2[C@@H]2CCCC[C@@H]12	5494861	JRMDUKMUBDZKCX-FRRDWIJNSA-N	204.313	3.492	30	40	BGEB	
C#CC(CC)(CC)NC(=O)c1cc(C)ccc1C	5959434	PXWUUVXWAOWROU-UHFFFAOYSA-N	243.350	3.225	30	40	BGEB	
CCNc1ccc(C#N)cc1C(F)(F)F	36973762	SDSNYVQGWAQZGW-UHFFFAOYSA-N	214.190	3.009	30	40	BGEB	
CCCCCCCCCn1cc(N)cn1	59089291	ANWINRWGNGJMDF-UHFFFAOYSA-N	209.337	3.216	30	40	BGEB	
C=C(Br)Cc1cc(C)ccc1O	199552738	NRMPDCUDYCRWFY-UHFFFAOYSA-N	227.101	3.152	30	40	BGEB	
C#Cc1c(F)ccc(Cl)c1Br	258837438	RSXYRPPEHIHAMH-UHFFFAOYSA-N	233.467	3.223	30	40	BGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NC1CCCC1)C2	12384164	LCBDSFMHRUSAEJ-MLGOLLRUSA-N	247.382	3.428	30	40	BGEB	
COc1ccc(C/N=C/c2ccccc2O)cc1	12651230	FFRSJRFIWMUDTL-LFIBNONCSA-N	241.290	3.020	30	40	BGEB	
C#Cc1ccccc1-c1ccccc1C#C	60227155	PKTBMUQIQHZEIM-UHFFFAOYSA-N	202.256	3.316	30	40	BGEB	
F[C@H](CC(F)(F)F)C(F)(F)C(F)(F)F	95681932	ODOQEDLJVNKDMU-UWTATZPHSA-N	234.061	3.475	30	40	BGEB	in-vitro
COc1ccc(C(=O)C=C(C)C)c(C)c1	234880932	DTVIHADZVZNILJ-UHFFFAOYSA-N	204.269	3.153	30	40	BGEB	
N#Cc1cnccc1Oc1ccc(Cl)cc1	399515517	ORIORFPSIKNGDM-UHFFFAOYSA-N	230.654	3.399	30	40	BGEB	
Cc1ccccc1-n1c(C)cc(/C=N\O)c1C	409064984	RLODNDCUOCSUND-DHDCSXOGSA-N	228.295	3.211	30	40	BGEB	
Clc1ccccc1CN/N=C/c1ccccc1	8811480	RGBBJAXZWUKTQU-MHWRWJLKSA-N	244.725	3.464	30	40	BGEB	
Cc1ccc(/N=C/c2ccccc2O)c(O)c1	54685	ZZQXHPKLKQFUOP-OQLLNIDSSA-N	227.263	3.157	30	40	BGEB	
N#C[C@@H](OC(=O)c1ccccc1)c1ccccc1	1710965	AXAACNNFMJZAGJ-CQSZACIVSA-N	237.258	3.108	30	40	BGEB	biogenic,in-vitro
C=C1[C@@H]2C[C@H](CO)C[C@]23CC[C@@H](C3)C1(C)C	2559103	LLJXDEJELOFFPN-ABHRYQDASA-N	220.356	3.387	30	40	BGEB	
Cc1ccc(C)c(C2(C)CC([C@@H]3CO3)C2)c1	5542417	JNXDTRSBKCLKTL-BLZCZZARSA-N	216.324	3.370	30	40	BGEB	
C=C(C)CN(CC(=C)C)C(=N)O[C@@H](C)CC	5599274	JTURXJHVQBQMDJ-LBPRGKRZSA-N	224.348	3.190	30	40	BGEB	
Cc1cc(C#N)c(C)n1Cc1ccccc1	223699123	MJSIEPHOIAZDAE-UHFFFAOYSA-N	210.280	3.025	30	40	BGEB	
N#Cc1ccccc1-c1ccccc1/C=C/C(=O)O	1698843	ZOSJYZLGOLAZGI-MDZDMXLPSA-N	249.269	3.323	30	40	BGEB	
C=C(Cl)COC(=O)c1c[nH]c2ccccc12	22975812	DLHMZCXIIKUWLO-UHFFFAOYSA-N	235.670	3.077	30	40	BGEB	
C=C[C@H](CC(C)C)NCc1ccccc1	34061547	VWZZWYPAUHOFME-CQSZACIVSA-N	203.329	3.377	30	40	BGEB	
CCC[C@H](C#N)c1ccc(OC)c(OC)c1	41232538	HCSVOKWUXPFAEI-LLVKDONJSA-N	219.284	3.111	30	40	BGEB	
C=CCc1ccc(OC(F)(F)F)cc1F	1848444260	LAJDURBZIUPXPZ-UHFFFAOYSA-N	220.165	3.453	30	40	BGEB	
CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O	402468	CBIBTBSDPZSTOE-UHFFFAOYSA-N	244.290	3.314	30	40	BGEB	biogenic,in-vitro
CN(C)C[C@@H]1CCC/C(=C\c2ccccc2)C1=O	6002410	NMUPYXWTUNJHMK-GOFCXVBSSA-N	243.350	3.001	30	40	BGEB	
C/C(=C\C(=O)c1ccccc1)Nc1ccncc1	32100301	APWZGXPVJAMFGY-VAWYXSNFSA-N	238.290	3.280	30	40	BGEB	
CC(C)/C=N\Sc1cccc([N+](=O)[O-])c1	104191058	MYNYBDIRCPCIML-XFFZJAGNSA-N	224.285	3.329	30	40	BGEB	
Cc1ccccc1-c1ccc(C#N)c(C)n1	256050802	GOUNTEVGMHBXIS-UHFFFAOYSA-N	208.264	3.237	30	40	BGEB	
CCn1cccc1/C=N/c1ccccc1OC	408937961	RHIWKZWBKFYOGO-RVDMUPIBSA-N	228.295	3.267	30	40	BGEB	
N#Cc1ccc(Oc2ccc(F)cc2)cc1C#N	353621	ZMLVWUYEVLVTDT-UHFFFAOYSA-N	238.221	3.361	30	40	BGEB	
Cc1cccc(/C=N/Nc2nc(C)cs2)c1	3959002	OJQJOOONYZIMTH-NTUHNPAUSA-N	231.324	3.206	30	40	BGEB	
Cc1ccc(F)c2c(Cl)c(C#N)cnc12	19504005	PASGWMCVRGBCDZ-UHFFFAOYSA-N	220.634	3.207	30	40	BGEB	
CN(C[C@@H](C#N)CCC#N)C1CCCCCC1	44892190	BHGBZBYKEHSZDP-CYBMUJFWSA-N	233.359	3.085	30	40	BGEB	
C/C(=N\O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	100067476	PBHCUGBOUOHXDP-MHSPPEMRSA-N	209.676	3.294	30	40	BGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1n1ccc2ccccc21	100988684	CITRDFTYPMNYOY-WSLWXKRRSA-N	240.306	3.443	30	40	BGEB	
O=C(/C=C(\O)c1ccco1)c1ccccc1	103713052	MQKCCVSTZQXRMX-XFXZXTDPSA-N	214.220	3.061	30	40	BGEB	
C=CCCC(=O)N1CCC(=C2CCC2)CC1	1775986025	PTZAGGDNYZEJGS-UHFFFAOYSA-N	219.328	3.056	30	40	BGEB	
C[C@@H]1CN(C)[C@H](C)C[C@H]1/C=N/Cc1ccccc1	4785685	HVZOFNAOZVRNQQ-FEBBGVTHSA-N	244.382	3.234	30	40	BGEB	
CCc1ccc(Nc2cc(C#N)ccn2)cc1	12739655	GSUXSZJHUAWKDB-UHFFFAOYSA-N	223.279	3.259	30	40	BGEB	
N#CCSc1cc(C(F)(F)F)ccc1F	169286832	NDTZGAYDRFONFL-UHFFFAOYSA-N	235.205	3.460	30	40	BGEB	
C=COCCC(F)(F)C(F)(F)C(F)(F)F	1565661355	XYNKTCNTZDFNCO-UHFFFAOYSA-N	240.118	3.370	30	40	BGEB	
C[C@H]1CCC[C@H](C)N1/N=C/c1ccccc1F	3291239	SCHYLABKZRPYEQ-ATARQRRYSA-N	234.318	3.423	30	40	BGEB	
C=CCNCc1ccc(-c2ccc(F)cc2)o1	6855906	XMUJLBPUUKZGRH-UHFFFAOYSA-N	231.270	3.361	30	40	BGEB	
CCC(CC)CNc1cccc(C#N)c1	19922012	MGTRHXSHXIACPK-UHFFFAOYSA-N	202.301	3.406	30	40	BGEB	
C#CC(C)(C)N1CC=C(c2ccccc2)CC1	22002809	MYQCEPKZONJYDN-UHFFFAOYSA-N	225.335	3.188	30	40	BGEB	
CC(C)(CCC#N)CN1C[C@H]2CC=CC[C@H]2C1	93591310	NUIJPGIJZNLCHS-OKILXGFUSA-N	232.371	3.214	30	40	BGEB	
Oc1ccccc1C/C=N/C1CCCCC1	95548113	BSWCIDMQFUXOAE-RVDMUPIBSA-N	217.312	3.338	30	40	BGEB	
C=CCOCc1cc(F)ccc1Br	308149119	FFCAWULGBNEQHI-UHFFFAOYSA-N	245.091	3.291	30	40	BGEB	
Cc1oc(/N=C/c2cccc(O)c2)c(C#N)c1C	408957051	SDMPBGACKPZGIK-LZYBPNLTSA-N	240.262	3.224	30	40	BGEB	
N#Cc1n[nH]c2cccc(OCc3ccccc3)c12	4204199	FAXZVEOCUMGLNR-UHFFFAOYSA-N	249.273	3.014	30	40	BGEB	
ON=C1C[C@@H]2CCC[C@@H](C1)N2Cc1ccccc1	100214551	AHSBEVKCEQXEOP-GJZGRUSLSA-N	244.338	3.034	30	40	BGEB	
C(=Nc1ccccc1)c1ccc2c(c1)OCO2	254614580	OCPBTGFXVLONGM-UHFFFAOYSA-N	225.247	3.166	30	40	BGEB	
CCc1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1	1607754	ZMYNBWQEHAJMEZ-NHAQELONSA-N	245.366	3.029	30	40	BGEB	
CCCCCCCc1ccc(C(=O)O)nc1	2106089	RXWKVXFXMNGIIC-UHFFFAOYSA-N	221.300	3.293	30	40	BGEB	biogenic
CCCCSc1nc(C)cc(C)c1C#N	2492329	WKDNSMZEVNAPCU-UHFFFAOYSA-N	220.341	3.462	30	40	BGEB	
C=CCc1ccc(OC(F)(F)F)cc1	95631354	LRWRQZMQDVJCPU-UHFFFAOYSA-N	202.175	3.314	30	40	BGEB	
Cc1cc(C#C[C@H](O)C(C)C)ccc1Cl	95631707	WNTQCQWXPVHCFT-ZDUSSCGKSA-N	222.715	3.017	30	40	BGEB	
CC1(C)CC(=O)C2=CNc3ccccc3N=C2C1	100497194	BYAZJGSOBFNMGG-UHFFFAOYSA-N	240.306	3.458	30	40	BGEB	
Cc1cccc2c(Cl)c(C#N)cnc12	16697604	OKDNVIMPGYPSIH-UHFFFAOYSA-N	202.644	3.068	30	40	BGEB	in-vitro
Cc1cc(SC(C)(C)C)ncc1C#N	72223856	PLCKCKACLNZTEN-UHFFFAOYSA-N	206.314	3.152	30	40	BGEB	
C#CCCN[C@H](c1ccc(F)cc1)C1CCC1	89261578	XVKMCJUZKNDNGR-HNNXBMFYSA-N	231.314	3.280	30	40	BGEB	
O=CCc1ccc(Cl)c(C(F)(F)F)c1	95631412	GLMYVNCUYFLMMB-UHFFFAOYSA-N	222.593	3.100	30	40	BGEB	
C=CCSc1nc(C)c2ccccc2n1	2476301	RKEPVMBPSYOTDC-UHFFFAOYSA-N	216.309	3.216	30	40	BGEB	
C[C@H]1CC[C@H]([C@@H](C)CS)C[C@@H]1S	4558447	SUNXFMPZAFGPFW-XKNYDFJKSA-N	204.404	3.287	30	40	BGEB	
C/C(=N\O)[C@H]1C[C@H]1c1ccc(Cl)cc1	13394725	PBHCUGBOUOHXDP-COCJPQGRSA-N	209.676	3.294	30	40	BGEB	
CC/C(C)=N/N=c1/[nH]c2c(C)cccc2s1	45946595	FVVQXUYQDXIVFB-NTEUORMPSA-N	233.340	3.224	30	40	BGEB	
Cc1cc(F)ccc1C#CCO[C@H]1CCCCO1	95632325	PNLVBDIJFZLZSJ-HNNXBMFYSA-N	248.297	3.029	30	40	BGEB	
CCOc1ccc(/N=C(C)/C(C)=N/O)cc1	104354638	VDNGBNIHCFLYJD-UTLPMFLDSA-N	220.272	3.028	30	40	BGEB	
C=CC[C@H](OC=O)c1ccccc1Cl	1597495	CBFOACORNJOPGA-NSHDSACASA-N	210.660	3.130	30	40	BGEB	
O/N=C\c1ccccc1Oc1ccc(F)cc1	8781746	QWFPFUYGALRYMA-DHDCSXOGSA-N	231.226	3.426	30	40	BGEB	
N#Cc1cccc(COc2cccc(C#N)c2)c1	19505871	HOUVJYWXZDNDMS-UHFFFAOYSA-N	234.258	3.009	30	40	BGEB	
CCCCSCC(=O)Nc1ccc(C#N)cc1	24543819	LJEVIUZRCHSREV-UHFFFAOYSA-N	248.351	3.030	30	40	BGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(F)(F)F	100940419	VTCJAHCGQQPSAH-PRIFJCQVSA-N	248.244	3.386	30	40	BGEB	
C=C(B1OC(C)(C)C(C)(C)O1)C1CCCC1	223451661	PHDUGUZNXCBEBI-UHFFFAOYSA-N	222.137	3.364	30	40	BGEB	
COc1cccc(N/C=C2\CCC[C@@H](C)C2=O)c1	224558186	FEASNDYSJGPMAN-KPMWUXBGSA-N	245.322	3.380	30	40	BGEB	
N#Cc1cc(Cl)c(C(F)(F)F)nc1Cl	225732901	MGISJEPGRBVNEW-UHFFFAOYSA-N	240.999	3.279	30	40	BGEB	
C=CC[C@H]1Nc2ccccc2N[C@@H]1CC=C	182678	MLKXLUABNFQTNB-VXGBXAGGSA-N	214.312	3.413	30	40	BGEB	
N#Cc1cccc(NC(=O)Nc2ccccc2)c1	524725	TVYKDMRXLMUPEA-UHFFFAOYSA-N	237.262	3.202	30	40	BGEB	
Cc1cccc(NC(=O)C2(C#N)CCCC2)c1	20962466	BTCLWSKUMQUNLV-UHFFFAOYSA-N	228.295	3.018	30	40	BGEB	
N#CCc1cc(Cl)cc(OC(F)(F)F)c1	39712966	FAROZMXSBSQHOR-UHFFFAOYSA-N	235.592	3.305	30	40	BGEB	
C=C(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	72208051	NMDCYCAIDDSETO-LLVKDONJSA-N	225.332	3.210	30	40	BGEB	
CCCC[C@H](O)C#Cc1ccccc1CC	95632150	PIQNPBXGFZHEHV-HNNXBMFYSA-N	216.324	3.152	30	40	BGEB	
Cc1c(C2CC2)nc(Cl)c(C#N)c1C	96509712	LRVLXKKFIJCOFJ-UHFFFAOYSA-N	206.676	3.101	30	40	BGEB	
O/N=C(/Cl)c1ccc(Cl)cc1Cl	100475496	GXBVZCSCOBTMHS-YRNVUSSQSA-N	224.474	3.368	30	40	BGEB	in-vitro
C=CCN(CC=C)C(=O)[C@H](CC)CCCC	2739085	QOBKEWCZTQRUBN-CYBMUJFWSA-N	223.360	3.403	30	40	BGEB	
N#Cc1ccc(/C=C/C(=O)c2ccco2)cc1	4113899	QABUBCOEYRVELH-BQYQJAHWSA-N	223.231	3.047	30	40	BGEB	
CO[C@@H]1CC[C@]2(C)[C@H](C)[C@H](C)C[C@@H]3O[C@@]32C1	4962792	RDEKXMCTWLLZAT-HUXGKSLCSA-N	224.344	3.005	30	40	BGEB	
N#Cc1ccc(-c2csc(NC3CC3)n2)cc1	12913683	MOHDTTJGOSUTBY-UHFFFAOYSA-N	241.319	3.256	30	40	BGEB	
O=C1/C(=C/c2ccsc2)COc2ccccc21	13135447	ZHAXJIAGKBRDOP-YRNVUSSQSA-N	242.299	3.407	30	40	BGEB	
CN(c1ccc(C#N)cc1)c1ccc(C=O)cc1	61953714	QFFOFKQYWSLRNS-UHFFFAOYSA-N	236.274	3.139	30	40	BGEB	in-vitro
Cc1cc(/C=N/O)cnc1Sc1ccccc1	72222135	UOLDLCSUGKYFFQ-OQLLNIDSSA-N	244.319	3.349	30	40	BGEB	
COc1ccnc(Nc2ccc(C)cc2)c1C#N	1387776	GSAFXQRXZFOGTG-UHFFFAOYSA-N	239.278	3.014	30	40	BGEB	
N#Cc1cc2ccncc2c2ccccc12	1683113	UNHQLJAGYYZXPH-UHFFFAOYSA-N	204.232	3.260	30	40	BGEB	
CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1=O	4098273	HYQNKKAJVPMBDR-HIFRSBDPSA-N	236.355	3.409	30	40	BGEB	endogenous,in-man
N#Cc1ccc(CNc2cccc(C#N)c2)cc1	19922163	YRXXIXIMPVCSAH-UHFFFAOYSA-N	233.274	3.042	30	40	BGEB	
CC1(C)/C(=N\O)[C@@]2(Br)CC[C@@]1(C)C2	103611806	OIDCWCXNJVVNDG-RUJTVUFUSA-N	246.148	3.180	30	40	BGEB	
C/C=C/C(=O)c1ccc(OC)cc1Cl	307414934	UGVVHSRAOIQZBA-ONEGZZNKSA-N	210.660	3.107	30	40	BGEB	
ON=C1C[C@H]2CCC[C@H](C1)N2Cc1ccccc1	170631	AHSBEVKCEQXEOP-HUUCEWRRSA-N	244.338	3.034	30	40	BGEB	
CC(C)CC(=O)Nc1sc2c(c1C#N)CCC2	5842727	KDJQIKVGSCAHCR-UHFFFAOYSA-N	248.351	3.093	30	40	BGEB	
CCCN(CC#Cc1ccccc1)CCC	1510102	JVLCIWLFCKTNNM-UHFFFAOYSA-N	215.340	3.160	30	40	BGEB	
CC1(C)C(=O)C(C)(C)C1=Nc1ccccc1	1732770	OIARWRGTJLHSAH-UHFFFAOYSA-N	215.296	3.394	30	40	BGEB	
CCCCOC(=O)[C@@H]1O[C@@]1(CC)c1ccccc1	1734113	HLROKBXNWOSXBL-ZFWWWQNUSA-N	248.322	3.034	30	40	BGEB	
CCCCC(=O)Nc1sc2c(c1C#N)CCC2	5257619	NDJSTDXTNKLNCF-UHFFFAOYSA-N	248.351	3.237	30	40	BGEB	
CC(C)c1cc2cccnc2n1CCC#N	19453073	CVVKNSPRBFGTRZ-UHFFFAOYSA-N	213.284	3.073	30	40	BGEB	
C=C(Cl)Cc1cc(F)ccc1OC	43209511	CNYBAVMRNJWJPH-UHFFFAOYSA-N	200.640	3.129	30	40	BGEB	
CC(C)(C)c1ccc(N2CCC[C@H]2C=O)cc1	228980658	RJGXJABFOWVDJW-AWEZNQCLSA-N	231.339	3.152	30	40	BGEB	
COc1ccc(/N=C/c2cccn2C)cc1Cl	409095591	ICBUQBIMLRHBHX-OQLLNIDSSA-N	248.713	3.438	30	40	BGEB	
COc1ccc(/N=C\c2cccc(O)c2)cc1	409200648	IUVHXPKIOFDULF-GDNBJRDFSA-N	227.263	3.151	30	40	BGEB	
Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1	110941	CKVPWZVMKSZFGL-UHFFFAOYSA-N	240.262	3.068	30	40	BGEB	
C/N=C(/Nc1cccnc1)c1ccc(Cl)cc1	4050584	UDQYWMJMMAXOHE-UHFFFAOYSA-N	245.713	3.224	30	40	BGEB	
C=C(COc1cc(Cl)cc(Cl)c1)C(=O)O	69907018	JZUDKKBATGBCII-UHFFFAOYSA-N	247.077	3.013	30	40	BGEB	
O/N=C/c1cc(Cl)cc(Cl)c1Cl	200883240	HGHJZWPJGKPTKX-QDEBKDIKSA-N	224.474	3.455	30	40	BGEB	
C=C(Br)Cc1c(F)cccc1F	952958839	IYCXCSXQXOYWKL-UHFFFAOYSA-N	233.055	3.416	30	40	BGEB	
CCC[C@@H](C(=O)CC#N)C1CCCCC1	1717273	BGHQPNJGBXGVRL-GFCCVEGCSA-N	207.317	3.466	30	40	BGEB	
C(=N/Cc1ccc2c(c1)OCO2)\c1ccccc1	5772486	CBKQJQYYKJOYPF-CXUHLZMHSA-N	239.274	3.034	30	40	BGEB	
Cc1sc(NC(=O)CC(C)C)c(C#N)c1C	6254867	XOJVUSBOBDKRQX-UHFFFAOYSA-N	236.340	3.221	30	40	BGEB	
[O-]/[N+](=C\c1ccccc1)CCCc1ccccc1	12959872	DRPYGEWZKCOHBB-VKAVYKQESA-N	239.318	3.249	30	40	BGEB	
CC1CCC(/N=C/c2ccccc2O)CC1	51315033	XSYXDYAKXJZNON-XNTDXEJSSA-N	217.312	3.390	30	40	BGEB	
CCC(CC)C(=O)C#Cc1ccccc1	90413016	FRLKLTNXFKDWIR-UHFFFAOYSA-N	200.281	3.043	30	40	BGEB	
Cc1cc(F)cc(C#CCO[C@@H]2CCCCO2)c1	95632277	SHRBSRIRQDNWHP-OAHLLOKOSA-N	248.297	3.029	30	40	BGEB	
FC(F)C(F)(F)C(F)(F)OC(F)(F)F	100045399	GGGJFCBJUNVNMG-UHFFFAOYSA-N	236.033	3.016	30	40	BGEB	
C=CCC(CN)(CC=C)c1ccccc1	3635688	NNVARZNTBOJMPZ-UHFFFAOYSA-N	201.313	3.035	30	40	BGEB	
C=C(C)CNC(=S)Nc1ccc(CC)cc1	5333681	WJIYAGBQVCBLNS-UHFFFAOYSA-N	234.368	3.112	30	40	BGEB	
N#CCc1ccc(NC(=O)[C@@H]2CC=CCC2)cc1	12853200	LIJUNBMNFVERKB-CYBMUJFWSA-N	240.306	3.047	30	40	BGEB	
C=CC[C@@H](O)c1cccc(Br)c1	15441114	CREBZCVYMPZHFQ-SNVBAGLBSA-N	227.101	3.059	30	40	BGEB	
O=C(/C=C/c1ccccc1)c1cc(F)ccc1O	16159380	FYCMOVNYZGSAEB-SOFGYWHQSA-N	242.249	3.427	30	40	BGEB	
N#Cc1ccccc1-c1ccccc1/C=C\C(=O)O	17328112	ZOSJYZLGOLAZGI-KTKRTIGZSA-N	249.269	3.323	30	40	BGEB	
CCCCC[C@H](O)C#Cc1cc(F)ccc1C	95632399	BYACHBYVCHHWEU-HNNXBMFYSA-N	234.314	3.427	30	40	BGEB	
OCCCC#Cc1ccc(-c2ccccc2)cc1	95632834	WRTDBMUGCXACQR-UHFFFAOYSA-N	236.314	3.478	30	40	BGEB	
C#CCOc1ccc(CNc2ccccc2)cc1	174285993	QGSKFNIUBNYTSS-UHFFFAOYSA-N	237.302	3.311	30	40	BGEB	
CC(F)(F)c1cc(C#N)ccc1Br	1857793178	YSGPJLZHNATNSO-UHFFFAOYSA-N	246.054	3.432	30	40	BGEB	
N#Cc1nccnc1Sc1ccccc1Cl	1383010	SKAFRUKPFGYIPX-UHFFFAOYSA-N	247.710	3.153	30	40	BGEB	
N#CCCCCC(=O)c1cccnc1Cl	2392722	MNMRWNSHGDHXCB-UHFFFAOYSA-N	222.675	3.002	30	40	BGEB	
C#CC(CC)(CC)NC(=O)c1cccc(Cl)c1	3449154	FUGSTPVDAAOUBL-UHFFFAOYSA-N	249.741	3.262	30	40	BGEB	
CC(C)(C)Sc1ccc(C#N)cc1N	35675171	UQAIKSLFTPJAGB-UHFFFAOYSA-N	206.314	3.031	30	40	BGEB	
CCN(CC)CC#Cc1ccc(F)c(Cl)c1	95632879	ZCABAJRERXVDBG-UHFFFAOYSA-N	239.721	3.172	30	40	BGEB	
CC1=CC[C@H]2N=C(c3ccccc3)C[C@]2(C)C1=O	4429017	PFVDLRROPRIHAT-ZBFHGGJFSA-N	239.318	3.173	30	40	BGEB	
C[C@@H]1CCC/C(=C\c2ccc(O)cc2)C1=O	4656502	WEAISWDHPIHAKA-QSARLWQPSA-N	216.280	3.165	30	40	BGEB	
CCCCCCCC[C@H]1OC[C@@H](C)O1	1584045	AGNUIQKIUPCFET-NEPJUHHUSA-N	200.322	3.498	30	40	BGEB	endogenous,in-man
C#CC[N+](C)(C)Cc1c(C)ccc2ccccc12	3157402	NJIKWJAZAMBTOJ-UHFFFAOYSA-N	238.354	3.358	30	40	BGEB	
C=CCOc1c(C#N)sc2ccccc12	4042112	QDIHICWZFCKWGC-UHFFFAOYSA-N	215.277	3.338	30	40	BGEB	
N#Cc1ccc(-n2ccnc2-c2ccccc2)cc1	12399119	VVGYFSQRFXANDR-UHFFFAOYSA-N	245.285	3.411	30	40	BGEB	
CCCC/C(=N\O)c1cc(C)ccc1O	16637455	ANKWEQGGDKUVIM-ACCUITESSA-N	207.273	3.069	30	40	BGEB	
Cc1ccc(N)cc1Oc1ccc(C#N)cc1	35678358	VTUJUOLIQJVPEI-UHFFFAOYSA-N	224.263	3.241	30	40	BGEB	
N#CCCCCN1CCC[C@H]2CCCC[C@H]21	42224854	TTWUGUSFOXLGFD-ZIAGYGMSSA-N	220.360	3.335	30	40	BGEB	
CCOc1ccc(C#CCC(C)C)cc1	95632094	KRTWEFAFXBBXSO-UHFFFAOYSA-N	202.297	3.483	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(F)c(C)c1	95632381	HJIHARUNYWBJFG-CYBMUJFWSA-N	220.287	3.037	30	40	BGEB	
C[C@@H](NCC#N)c1cccc(Cl)c1Cl	95985256	WMPSBCWFJKLYES-SSDOTTSWSA-N	229.110	3.168	30	40	BGEB	
C=C(Br)Cc1ccc(C)cc1	2567505	VESFFGOSQKMMCL-UHFFFAOYSA-N	211.102	3.446	30	40	BGEB	
COc1cccc(/C=C\C(=O)C(C)(C)C)c1	8653244	VYVFVGZXQUUPGE-HJWRWDBZSA-N	218.296	3.324	30	40	BGEB	
N#Cc1c(N)sc2cc(Cl)ccc12	51943557	QQPPEPAITIGSDB-UHFFFAOYSA-N	208.673	3.009	30	40	BGEB	
Cc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F	95096074	PTNKLMRIYSJFGP-GXSJLCMTSA-N	246.228	3.014	30	40	BGEB	
N#Cc1cc(Br)c(Cl)cc1F	238589851	OCWBEXYTQWBJFI-UHFFFAOYSA-N	234.455	3.113	30	40	BGEB	
CCCCCCC[C@@]1(C)OC[C@@H](C)O1	1689261	AEGTXRAMXBTODF-NEPJUHHUSA-N	200.322	3.498	30	40	BGEB	biogenic
CCCCCCCCC(=O)O[C@H](C)C#N	1628046	MLBPSEQYNWXISB-LLVKDONJSA-N	211.305	3.192	30	40	BGEB	
CCCCCCC/C=C(\C(C)=O)C(=O)OCC	1713973	QHRKNRZYJVTILX-ACCUITESSA-N	240.343	3.425	30	40	BGEB	
C=CCSc1ncc(C#N)c2c1CCCC2	4119142	WPVSOCVUSOPXSM-UHFFFAOYSA-N	230.336	3.110	30	40	BGEB	
Cc1ccc2nc(Cl)c(CC#N)cc2c1	11985265	VJJKJEARKLVONM-UHFFFAOYSA-N	216.671	3.263	30	40	BGEB	
Oc1ccc(/C=N/CCc2ccccc2)cc1	13130858	QPPNIQMNSLTBNG-FOWTUZBSSA-N	225.291	3.054	30	40	BGEB	biogenic
CCCC[C@@](CC)(CC=O)N1CCCCC1	15442144	XVRCEXMKCRIWQT-AWEZNQCLSA-N	225.376	3.400	30	40	BGEB	
CCC[C@H](C)Nc1ccc(CC#N)cc1	37071400	GXSMXLLIKXOJDE-NSHDSACASA-N	202.301	3.353	30	40	BGEB	
N#C[C@@H]1C[C@@H]1c1ccc(Br)cc1	41239282	SYYLTNXGKZIGFY-WCBMZHEXSA-N	222.085	3.076	30	40	BGEB	
CCc1ccc(C#CC2(O)CCCCC2)cc1	95632152	SSUPDEFRBDHQSE-UHFFFAOYSA-N	228.335	3.296	30	40	BGEB	
C=CCC[C@H](C)Nc1ccc([S@@](C)=O)cc1	97113512	NZCOKQMXZYOBKV-ZBEGNZNMSA-N	237.368	3.191	30	40	BGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/N1CCCCC1	100362952	CEZIPIPZKBOEKO-UZDCNFIKSA-N	247.382	3.381	30	40	BGEB	
CN(C)/C=N\C1CCC(C(C)(C)C)CC1	104147451	WAGLFJVCCDGXDP-UVTDQMKNSA-N	210.365	3.181	30	40	BGEB	
Cc1ccc([C@@H](C#N)N2CCCCC2)cc1	49786117	ODSCMMRYKLWCKV-CQSZACIVSA-N	214.312	3.046	30	40	BGEB	
C=C(Cl)Cc1cc(F)c(F)c(F)c1	71795274	KYDHSJBBDVSCGY-UHFFFAOYSA-N	206.594	3.399	30	40	BGEB	
CSC(=NC#N)Sc1ccccc1F	252630311	UZDCJCTYNVROHE-UHFFFAOYSA-N	226.301	3.118	30	40	BGEB	
N#Cc1cccnc1N[C@@H]1CCc2ccccc21	40477332	SMUKUOCZCDZREC-CQSZACIVSA-N	235.290	3.053	30	40	BGEB	
Cc1ccc(C#Cc2cccc(N)c2)cc1F	95633721	HOALPFZSDIFQMD-UHFFFAOYSA-N	225.266	3.116	30	40	BGEB	
CCCC/C=C1/C(=O)C(=O)c2ccccc21	100164527	LPRSJWBHESXPMH-DHZHZOJOSA-N	214.264	3.026	30	40	BGEB	
CCCCCn1nc(C2CCCC2)c(C#N)c1N	225835934	CVABNICMIBUMMA-UHFFFAOYSA-N	246.358	3.185	30	40	BGEB	
CC(C)(C)[C@]1(C=O)CCN(Cc2ccccc2)C1	536948632	COXVEWWSGNCYLY-MRXNPFEDSA-N	245.366	3.124	30	40	BGEB	
N#Cc1sccc1COc1ccc(C=O)cc1	165319	REEBWSYYNPPSKV-UHFFFAOYSA-N	243.287	3.011	30	40	BGEB	
O=C(C[C@H]1O[C@@H]1c1ccccc1)c1ccccc1	1660017	FUDUKKLZSWAAEW-HZPDHXFCSA-N	238.286	3.400	30	40	BGEB	
COc1ccc(C2(C#N)CCCCC2)cc1OC	5514226	IHFYMHWPMTZZPJ-UHFFFAOYSA-N	245.322	3.429	30	40	BGEB	
C(=N\Nc1nc2ccccc2s1)\c1ccco1	5778050	ZBHZRCBFWSEHBP-JYRVWZFOSA-N	243.291	3.335	30	40	BGEB	
C#Cc1cccc(NC(=O)CCc2ccccc2)c1	12932017	ZYJSCOMVNSEXJC-UHFFFAOYSA-N	249.313	3.239	30	40	BGEB	
CC/C(C)=N\Nc1nc2ccccc2s1	35771560	PQTWDPOVLCAGKW-JYRVWZFOSA-N	219.313	3.494	30	40	BGEB	
C=CCN(CC=C)c1ccc(N)cc1Cl	41139390	OJUIXPCQHDEYRA-UHFFFAOYSA-N	222.719	3.101	30	40	BGEB	
C=CCC[C@H](CC)NCc1cccc(C)n1	95420625	CKSGIFDCUNXNRK-ZDUSSCGKSA-N	218.344	3.224	30	40	BGEB	
CCc1ccc(C#CCO[C@H]2CCCCO2)cc1	95632185	XRSRTOBOZPKHNR-INIZCTEOSA-N	244.334	3.144	30	40	BGEB	
CC[C@H](C)n1c(C#N)cc(N)c1CC(C)C	225852465	GGYBFYZFDPPQOO-JTQLQIEISA-N	219.332	3.111	30	40	BGEB	
N#Cc1cccn1Cc1ccccc1Cl	259917	ALLWJFJGIGYZKA-UHFFFAOYSA-N	216.671	3.061	30	40	BGEB	
C=C[C@H]1CCCC[N+]1(C)Cc1ccccc1	1576534	IYYLPKSHVVKNBT-VYRBHSGPSA-N	216.348	3.372	30	40	BGEB	
ON=C1c2cc(F)ccc2-c2ccc(F)cc21	1717043	WWGZMLYZAFLAJI-UHFFFAOYSA-N	231.201	3.172	30	40	BGEB	
CCCCOC(=O)[C@H]1O[C@@]1(CC)c1ccccc1	1734114	HLROKBXNWOSXBL-HIFRSBDPSA-N	248.322	3.034	30	40	BGEB	
CCc1ccc(/C=N/Nc2nc(C)cs2)cc1	3959005	DUDQCHDNONJLIO-RIYZIHGNSA-N	245.351	3.460	30	40	BGEB	
C=CCN(CC=C)c1ccc(Cl)cc1N	42783205	KMBAPPQHIYMGLE-UHFFFAOYSA-N	222.719	3.101	30	40	BGEB	
N#Cc1ccc(-c2ccccc2F)nc1Cl	43401871	MREQNCMUKOWIDA-UHFFFAOYSA-N	232.645	3.413	30	40	BGEB	
Cc1cccc([C@@H](C)OC(=O)C(C)(C)C#N)c1	71914345	ZUTYOCPMCLZAGK-LLVKDONJSA-N	231.295	3.149	30	40	BGEB	
O/N=C\c1cccc(OCc2ccc(F)cc2)c1	101477159	FYJSZLMYWFXQKQ-SXGWCWSVSA-N	245.253	3.213	30	40	BGEB	
N#Cc1ccc(OC2CCCCC2)cc1	19867825	XTMHFCUGHJGBMY-UHFFFAOYSA-N	201.269	3.270	30	40	BGEB	in-vitro
C=CCCc1ccccc1NC(=O)[C@H]1C[C@@H]1C	252480705	CDWLYJSILNTGPO-AAEUAGOBSA-N	229.323	3.400	30	40	BGEB	
C[C@H](O)c1cccc(N/C=C/C(=O)C(C)(C)C)c1	409095599	ICLBVACUNFMTOV-FBOQAHMBSA-N	247.338	3.281	30	40	BGEB	
Nc1ccc2c(c1)C/C(=C\c1cccs1)C2=O	73615	DXJSHCHZUWSIGE-CSKARUKUSA-N	241.315	3.153	30	40	BGEB	
C[C@@H](C#N)c1cccc(Br)c1	39198873	VPZDBSZYIZNISL-ZETCQYMHSA-N	210.074	3.076	30	40	BGEB	
C[C@@H](S)C[C@H]1CC[C@@H](C)[C@@H](S)C1	4775690	FNVCNCIKDPBTAK-KYXWUPHJSA-N	204.404	3.429	30	40	BGEB	
Cc1ccc(N[C@@H](C#N)c2ccco2)cc1	6574021	HKRHOHKWSKDHSS-LBPRGKRZSA-N	212.252	3.265	30	40	BGEB	
CC[N+](C)(CC)CCC(=O)/C=C\c1ccccc1	17124699	IGQZJVKJRJIRJH-QXMHVHEDSA-N	246.374	3.145	30	40	BGEB	
Cc1ccc(N(CC#N)Cc2ccco2)cc1	69568614	ZVIYZSHBEIGLSO-UHFFFAOYSA-N	226.279	3.118	30	40	BGEB	
CCCC[C@@H](O)C#Cc1ccc(Cl)c(F)c1	95633403	ZSDZWZTUJFLJOE-LLVKDONJSA-N	240.705	3.382	30	40	BGEB	
C(=N\C/N=C\c1ccccc1)\c1ccccc1	104353626	VZUQRKDWHYSCLH-LSQIQBGYSA-N	222.291	3.182	30	40	BGEB	
COc1ccc(/C=C/C(=O)c2ccoc2)cc1	5526843	ATIQXFYTSDVDTE-QPJJXVBHSA-N	228.247	3.184	30	40	BGEB	
C[C@@](O)(CC#Cc1ccccc1)c1ccccc1	16576237	DTZSCFNFEVTIFS-QGZVFWFLSA-N	236.314	3.336	30	40	BGEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccc(O)cc1	18325034	CDCHWCWDVQOMLH-NTEUORMPSA-N	242.234	3.051	30	40	BGEB	
COc1ccc2cc(/C=C/C(C)=O)ccc2c1	19735922	ODKROFHKPKRFPM-ONEGZZNKSA-N	226.275	3.451	30	40	BGEB	in-vitro
CC[C@H](C)/N=C(\C)c1cc2ccccc2oc1=O	68601500	IPIYRPDYTFLECL-ADHQNKHFSA-N	243.306	3.401	30	40	BGEB	
C[C@H](Cc1ccc(Cl)cc1)N(C)CCC#N	71914922	ODMLSGNOHYSANR-LLVKDONJSA-N	236.746	3.116	30	40	BGEB	
O=C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl	75422325	NDYSQFIMGLJBBL-SVRRBLITSA-N	215.079	3.296	30	40	BGEB	
O/N=C1/CCC[C@@H]1Sc1nc2ccccc2o1	100934032	NYAYQVVYNBHMIS-HOXUKUGESA-N	248.307	3.303	30	40	BGEB	
CC(=O)/C=C(\O)c1ccc2ccccc2c1	101002661	AVPOXVQKZNOHCS-ZSOIEALJSA-N	212.248	3.328	30	40	BGEB	
Cc1ccc(Oc2ccncc2C#N)cc1C	259923419	APTKHAOZWGNEAJ-UHFFFAOYSA-N	224.263	3.362	30	40	BGEB	
N#CCCCCCC(=O)c1ccc(C#N)cc1	2392800	TUVNSXKUZCLSIB-UHFFFAOYSA-N	226.279	3.215	30	40	BGEB	
Cc1ccccc1C(=O)/C=C/c1cccnc1	7621460	AYPMVRNDASIRIT-CMDGGOBGSA-N	223.275	3.286	30	40	BGEB	
Cc1ccc2c(c1)/C(=N\c1ccccc1)C(=O)N2	13855929	NFMSTBWYIDCPML-UHFFFAOYSA-N	236.274	3.068	30	40	BGEB	
COc1ccccc1CNc1ccccc1C#N	15589965	QBQBTDKSNCOIAC-UHFFFAOYSA-N	238.290	3.179	30	40	BGEB	
N#CC1c2ccccc2Oc2ccccc21	16524571	ATOQLGNDBZUHKM-UHFFFAOYSA-N	207.232	3.448	30	40	BGEB	
Cc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1	40447821	GGFGAKAXMDNIMO-MDZDMXLPSA-N	237.302	3.473	30	40	BGEB	
Cc1cc(C)c(C#N)c(OCC2CCC2)c1	96526163	ZHOMTTQJALQIEP-UHFFFAOYSA-N	215.296	3.354	30	40	BGEB	
CC[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1	517776	QGZDQMFYZMOAEG-RUMSDORHSA-N	246.374	3.001	30	40	BGEB	biogenic
COc1ccc(C#N)c(-c2ccccc2)c1	1632814	ONSUJXJOSYUILA-UHFFFAOYSA-N	209.248	3.234	30	40	BGEB	
CO[C@H](CCC#N)c1ccc(Cl)cc1	2044170	ZMRXUCHXDOGQTA-LLVKDONJSA-N	209.676	3.331	30	40	BGEB	
CC(C)(C#N)c1cc(Br)ccc1F	75934350	BIPHQLOGJYEAJK-UHFFFAOYSA-N	242.091	3.389	30	40	BGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cccc(F)c1	95632429	QXKBNWDOKRHHDS-IUODEOHRSA-N	234.314	3.364	30	40	BGEB	
N#Cc1nc(-c2ccc(Cl)cc2)cs1	96343713	WONOJZYBJGRKIL-UHFFFAOYSA-N	220.684	3.335	30	40	BGEB	
C=C(Cl)CCc1ccc(C(=O)O)cc1	2579569	DMPBHAIVFBPSOR-UHFFFAOYSA-N	210.660	3.070	30	40	BGEB	
N#CCc1nc(-c2c(F)cccc2F)cs1	19506793	DDMZUCDCCOSIMM-UHFFFAOYSA-N	236.246	3.154	30	40	BGEB	
N#Cc1cccc(NC(=O)c2ccc(Cl)o2)c1	23641702	GFWNSDPERGXRAR-UHFFFAOYSA-N	246.653	3.057	30	40	BGEB	
Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)o1	24045896	HYAPNFUCKWPPCG-VMPITWQZSA-N	228.247	3.190	30	40	BGEB	
C=C(Br)Cc1ccc(F)c(F)c1	63457946	YDIPQOVQZQTBRC-UHFFFAOYSA-N	233.055	3.416	30	40	BGEB	
C[C@@H]1CCC=C(B2OC(C)(C)C(C)(C)O2)C1	202528158	NWCZEVPFXFKMNT-SNVBAGLBSA-N	222.137	3.364	30	40	BGEB	
C[C@@H]1CN(C)[C@H](C)C[C@]1(CC#N)c1ccccc1	4763953	UVJQLTGNJZDRIA-FMKPAKJESA-N	242.366	3.198	30	40	BGEB	
Oc1ccc(/C=N/Nc2ccc(F)cc2F)cc1	5161871	MLEMOWHXHOLMOA-LZYBPNLTSA-N	248.232	3.116	30	40	BGEB	
N#Cc1cccnc1Sc1cccs1	20078157	RMESURRLXGXPNK-UHFFFAOYSA-N	218.306	3.166	30	40	BGEB	
Cc1ccc(CN2CCC(C#N)CC2)cc1Cl	193822282	LALMYVQCKBZZIJ-UHFFFAOYSA-N	248.757	3.384	30	40	BGEB	
Cc1nc(C)c(COc2ccccc2C#N)s1	334603180	MTXYUQPZQLHVJZ-UHFFFAOYSA-N	244.319	3.211	30	40	BGEB	
Cc1ccc(C)c(C2(C)CC([C@H]3CO3)C2)c1	5542419	JNXDTRSBKCLKTL-HNFVBEJKSA-N	216.324	3.370	30	40	BGEB	
O=C1CCCCC/C1=C\Nc1ccc(O)cc1	6815747	JEAVQVCALLOLSQ-ZHACJKMWSA-N	231.295	3.221	30	40	BGEB	
Oc1ccccc1/C=N/Cc1cccs1	57411802	XYCKULYCPLQLBB-MDWZMJQESA-N	217.293	3.073	30	40	BGEB	
Cc1cc(C#N)cnc1Sc1ccccc1	72222138	ZGSLWNGBHBNTHR-UHFFFAOYSA-N	226.304	3.413	30	40	BGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cccc(F)c1	95632432	QXKBNWDOKRHHDS-WFASDCNBSA-N	234.314	3.364	30	40	BGEB	
CCCCn1c(C#N)ccc1CC(C)C	226023015	DGRHHWBMEGLNHX-UHFFFAOYSA-N	204.317	3.358	30	40	BGEB	
CCCCCCCCOC(=O)CCS	2043766	LWNSNYBMYBWJDN-UHFFFAOYSA-N	218.362	3.210	30	40	BGEB	
CC(C)(C)C(=O)/C=C/Nc1ccccc1F	33746649	OTPNFUXLWBWNCY-CMDGGOBGSA-N	221.275	3.367	30	40	BGEB	
N#CCc1ccc(OC(F)(F)F)c(Cl)c1	38530085	WMDJQBWTSKOFLA-UHFFFAOYSA-N	235.592	3.305	30	40	BGEB	
FC(F)(F)[C@H]1C[C@H](S)c2ccccc2O1	43464968	BTTWZRLWHSQWAO-DTWKUNHWSA-N	234.242	3.371	30	40	BGEB	
C=CC[C@@H](O)c1ccccc1Br	43560701	HRJSZAWYUFGFTL-SNVBAGLBSA-N	227.101	3.059	30	40	BGEB	
C=CCOCCCC(F)(F)C(F)(F)F	98210626	RDTJSARLVUUQJF-UHFFFAOYSA-N	218.165	3.167	30	40	BGEB	
O=[N+]([O-])c1cccc(NN=Cc2ccccc2)c1	254836950	YEJYJCWVUHTENO-UHFFFAOYSA-N	241.250	3.041	30	40	BGEB	
Cc1nsc(Nc2ccccc2)c1C#N	1409818	JOPGWNWRNVAFPC-UHFFFAOYSA-N	215.281	3.067	30	40	BGEB	in-vitro
C=CCNC(=O)c1ccc(OCCCCC)cc1	7610381	YBHHUNGXIALZBX-UHFFFAOYSA-N	247.338	3.171	30	40	BGEB	
C[C@H](C#N)Sc1ncc(-c2ccccc2)n1C	8132712	UYUSWDZYLSSDIW-SNVBAGLBSA-N	243.335	3.091	30	40	BGEB	
Cc1ccc(C(=O)/C=C(\O)C(F)(F)F)cc1	100487356	SLHAPDLXLHGRKY-POHAHGRESA-N	230.185	3.182	30	40	BGEB	
CS/C(=N\C#N)Sc1ccccc1C	4290423	WHQUATUZTNYOFO-ZRDIBKRKSA-N	222.338	3.287	30	40	BGEB	
Cc1cc(C(=O)Nc2cccc(C#N)c2)c(C)o1	8945540	XOIGYKJQXDMWEY-UHFFFAOYSA-N	240.262	3.020	30	40	BGEB	
O/N=C/c1ccc(SCc2ccccc2)nc1	72225403	JTQOESAEVQFTGS-OQLLNIDSSA-N	244.319	3.182	30	40	BGEB	
CCCCCCCCCCCNCCCO	100069846	ZUSUMJQTXDOTNA-UHFFFAOYSA-N	229.408	3.489	30	40	BGEB	
C=C(C)[C@@H]1CCc2c(C)cc(O)c(C(=O)O)c2C1	1569325	GOBPGMOBZHNSGZ-SNVBAGLBSA-N	246.306	3.080	30	40	BGEB	
Oc1ccccc1/C=N\c1ccc(F)cc1F	5287415	CJUWNTHDAXAUOT-PXNMLYILSA-N	233.217	3.421	30	40	BGEB	
Cc1cc(C#N)c(C)n1-c1cccc(F)c1	32012913	UYMOLWVIHZFIKF-UHFFFAOYSA-N	214.243	3.105	30	40	BGEB	
O=C1/C(=N\c2ccccc2)Nc2ccccc21	977269	VIKJXYCUPWWIJP-UHFFFAOYSA-N	222.247	3.025	30	40	BGEB	biogenic
C=CCN(CC=C)C(=O)c1cccc(Cl)c1	5377223	JTQDXQWRWNQSAP-UHFFFAOYSA-N	235.714	3.154	30	40	BGEB	
CC[C@]1(C)CCCN(CCCCC#N)C1	75999056	IGXYJDWENBTVNB-CYBMUJFWSA-N	208.349	3.192	30	40	BGEB	
C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CNCc1ccco1	2145004	QFRCDAQAQCMDPU-VHDGCEQUSA-N	249.354	3.129	30	40	BGEB	biogenic
COc1ccc(-n2c(C)cc(CC#N)c2C)cc1	3888863	YLDPOAXXEUFVSK-UHFFFAOYSA-N	240.306	3.169	30	40	BGEB	
N#CCC(=O)Nc1ccccc1-c1ccccc1	19432019	RVBGFCDGQNOTQM-UHFFFAOYSA-N	236.274	3.206	30	40	BGEB	
C[C@@H](NCC#Cc1ccccc1)c1ccccc1	22074356	WXFXMUJMDOXIIP-OAHLLOKOSA-N	235.330	3.389	30	40	BGEB	
N#Cc1ccc(Cl)cc1NCC1CC1	36954551	VVWJHPLEPVJCFZ-UHFFFAOYSA-N	206.676	3.034	30	40	BGEB	in-vitro
CCN(CC)CC#Cc1cc(F)cc(Cl)c1	95633335	IDTNRSFXIHDEDN-UHFFFAOYSA-N	239.721	3.172	30	40	BGEB	
C=C(C)/C=C\c1c(OC)ccc2ccc(=O)oc12	101379579	PJCYDTKNZVGNGP-DAXSKMNVSA-N	242.274	3.391	30	40	BGEB	biogenic
N#Cc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	307400580	DJDSYXLXKDAMFN-UHFFFAOYSA-N	248.496	3.111	30	40	BGEB	
Cc1cc(C)c(C#N)c(Nc2ccccc2F)n1	278516	XLPHDPOBRNQGRS-UHFFFAOYSA-N	241.269	3.453	30	40	BGEB	
CCN(CC)CCC[C@H](C#N)c1ccccc1	1577536	QNUIOPQKGXAHSU-OAHLLOKOSA-N	230.355	3.416	30	40	BGEB	
Cc1ccc(N/N=C/c2ccccc2O)c(C)c1	4923010	PVVBMAZNTZGWAH-MHWRWJLKSA-N	240.306	3.455	30	40	BGEB	
C/N=C1/CC(SC)=C1c1ccccc1	16137351	KPTFNUNIGKLKHE-RAXLEYEMSA-N	203.310	3.235	30	40	BGEB	
Cc1cc(C)cc(C#CCO[C@H]2CCCCO2)c1	95633064	OMQIQHITWISWFU-INIZCTEOSA-N	244.334	3.198	30	40	BGEB	
Oc1ccc2ccccc2c1/C=N/C1CC1	102433258	IEEWDTKSKCDDGI-OQLLNIDSSA-N	211.264	3.127	30	40	BGEB	
N#CC(C#N)/N=N\c1cc(Cl)ccc1Cl	104331465	SPFZHOYQGKCQMU-PFONDFGASA-N	239.065	3.493	30	40	BGEB	
CC(C)OCC(F)(F)C(F)(F)C(F)(F)F	1083806328	JFUIKKSTIFEZFO-UHFFFAOYSA-N	242.134	3.244	30	40	BGEB	
CC(CCC#N)(CCC#N)C(=O)c1ccccc1	1867102	AAAFNJMGTXNBAF-UHFFFAOYSA-N	240.306	3.483	30	40	BGEB	
C=CC[C@@H]1Cc2ccccc2[C@@H](CC=C)N1	19735410	LKIGZPJQDYMQKT-UKRRQHHQSA-N	213.324	3.394	30	40	BGEB	
O=CC12C3c4ccccc4[C@@H]1[C@@H]2c1ccccc13	44628582	BGPKEBKJLXTIIX-HPZPOOBXSA-N	232.282	3.212	30	40	BGEB	
N#C[C@@H]1CCc2cc(Br)ccc21	89065429	VCYIHVIROJEXNZ-QMMMGPOBSA-N	222.085	3.002	30	40	BGEB	
Cc1cc(F)ccc1OCCCCC#N	95734123	HXBRTZIOJPWQJR-UHFFFAOYSA-N	207.248	3.207	30	40	BGEB	
N#Cc1cc(C(F)F)ccc1Br	238694117	XLUOBPBKQYHBFV-UHFFFAOYSA-N	232.027	3.258	30	40	BGEB