smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)N(C)CC#CC(O)(c1ccccc1)c1ccccc1	2481755	XJSGWHDXBKMGSY-UHFFFAOYSA-N	293.410	3.266	30	40	CGEB	
FC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F	101966028	VNPZAHOTELVNST-UHFFFAOYSA-N	268.050	3.356	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(N(C)C)c(F)c2)c1	83854331	SDHLVEJWNVBNCO-UHFFFAOYSA-N	282.318	3.125	30	40	CGEB	
C=CCN(Cc1ccc(N2CCC[C@H]2C)nc1)C(C)C	89929871	CTPOFYMNZDQHPZ-OAHLLOKOSA-N	273.424	3.467	30	40	CGEB	
C=C(Br)Cc1ccc(C(=O)OCC)s1	43209547	RWLVPCKZFBIQKC-UHFFFAOYSA-N	275.167	3.376	30	40	CGEB	
N#CCCN(Cc1ccco1)C(=O)c1ccc2cc[nH]c2c1	69488939	QUBJTAQPIJXSMR-UHFFFAOYSA-N	293.326	3.317	30	40	CGEB	
N#Cc1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1	5635530	XONWNJVZGXCPGB-UHFFFAOYSA-N	296.311	3.494	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C\C=C/c2ccccc2)C1=O	17105767	GZQOXLMJMSNURP-LEVXKPJESA-N	284.311	3.020	30	40	CGEB	
CCOc1ccc(/N=C/c2cccc(O)c2O)cc1	310700	LNZIWFOJJMYIKH-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
COc1ccc(C(=O)/C(=C/c2ccccc2)C(C)=O)c(O)c1	4825661	YXSXIZZNSCEPSH-MHWRWJLKSA-N	296.322	3.256	30	40	CGEB	
N#Cc1cn2c(nc1-c1ccccc1)nc1ccccc12	5642648	WMJILTPCWAELSN-UHFFFAOYSA-N	270.295	3.421	30	40	CGEB	
C#CCNC(=O)N[C@@H](c1ccc(C)cc1)c1cccs1	32794883	DLKQOFYYUQCQRX-HNNXBMFYSA-N	284.384	3.078	30	40	CGEB	
Cc1cc([C@H]2CCCN2Cc2ccccc2C#N)on1	40536466	OEAHYTSUGWSBFQ-OAHLLOKOSA-N	267.332	3.192	30	40	CGEB	
CN(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1	4794769	LTQLPVXQJZHUAF-VMPITWQZSA-N	286.287	3.150	30	40	CGEB	
N#Cc1ncoc1N/N=C/c1ccc(Cl)cc1Cl	26770255	DCYAMPLKDQGTDZ-FZSIALSZSA-N	281.102	3.299	30	40	CGEB	
C=CCNC(=O)c1ccc(OCCc2ccccc2)cc1	8554479	ISSOZXAUPYTKOI-UHFFFAOYSA-N	281.355	3.224	30	40	CGEB	
COc1ccc(/C(C)=N/NCc2ccccc2OC)cc1	20762363	NOXJTBYHCOEVCA-CPNJWEJPSA-N	284.359	3.218	30	40	CGEB	
CCS[C@@H]1CCCC[C@H]1NCCCSCC#N	97165580	AWLOULFUMKQTHO-CHWSQXEVSA-N	272.483	3.287	30	40	CGEB	
N#Cc1cccc(CNc2nnc(-c3cccs3)o2)c1	97375476	BSEXSFCKNGTBCL-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
CCOc1ccccc1/C=N/NCc1ccccc1OC	20761193	ULECXKHYXDKROA-CPNJWEJPSA-N	284.359	3.218	30	40	CGEB	
N#CCCc1ccc(OC(F)F)cc1OC(F)F	78406412	MFPSELYRAASDMJ-UHFFFAOYSA-N	263.190	3.346	30	40	CGEB	
CSc1nnc(Sc2cccc(F)c2C#N)s1	95385598	SVGMRYJDMRJVQC-UHFFFAOYSA-N	283.378	3.422	30	40	CGEB	
CCOC(=O)[C@H]1CCCC/C1=N/Cc1ccccc1	255189715	RPGXDRRGDMOLFU-MBUFOBGISA-N	259.349	3.381	30	40	CGEB	
CCOc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1	95632084	WNQIJJJJCWUARH-GOSISDBHSA-N	266.340	3.345	30	40	CGEB	
Cc1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1	242216	JQLFEPYHTARBMV-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
Cc1nnc(SCc2ccccc2)n1/N=C/c1ccco1	517051	XLJTZSPELIHQSL-MHWRWJLKSA-N	298.371	3.354	30	40	CGEB	
CO/N=C/c1ccc(SC(C)(C)C)c([N+](=O)[O-])c1	3028675	BKOYXVVWEFUHGK-MDWZMJQESA-N	268.338	3.466	30	40	CGEB	
Cc1noc2c1[C@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2	13722194	YVAYAZUXLZQZTI-HNNXBMFYSA-N	296.326	3.253	30	40	CGEB	
CN(C)C(=O)c1ccc(Oc2cccc(F)c2C#N)cc1	58427418	WPILPXSMTAPKOM-UHFFFAOYSA-N	284.290	3.191	30	40	CGEB	
COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103538045	BUMPRWDQDDCZSI-UHFFFAOYSA-N	278.114	3.491	30	40	CGEB	
C#CCNC(=O)N(C)[C@H](C)c1cccc(-c2ccncc2)c1	95403602	MYTRZRVOWPWLFY-CQSZACIVSA-N	293.370	3.084	30	40	CGEB	
CC(=O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1	12785033	OGSIIWONHUGQET-UHFFFAOYSA-N	282.255	3.461	30	40	CGEB	
N/C(=N\O)c1cc(-c2cccc(C(F)(F)F)c2F)ccn1	117578640	BHYKKVZOEGHBMY-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
CCOc1ccc(NC(=O)c2cccc(C#N)c2)cc1	3518700	YNMUAGCGMDNQIP-UHFFFAOYSA-N	266.300	3.209	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3ccc(O)cc3)c2c1C	4679743	MLFZDXGVWPRDOG-CNHKJKLMSA-N	298.371	3.460	30	40	CGEB	
O=C(C[n+]1csc2c1CCCCC2)c1ccccc1	90225645	KEBYGQCUUMQXDT-UHFFFAOYSA-N	272.393	3.187	30	40	CGEB	in-vitro
COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1	7223444	VJZABCIWNNNVOH-LBPRGKRZSA-N	295.342	3.006	30	40	CGEB	
CN(C)c1cccc([C@@H]2CCCN2c2ncccc2C#N)c1	71910622	SPMUGMBCJGZYDS-KRWDZBQOSA-N	292.386	3.361	30	40	CGEB	
N#CCN1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1	69571309	BRKYZCGVXAGIHS-GFCCVEGCSA-N	289.137	3.029	30	40	CGEB	
CCO[C@H](C)c1nccn1Cc1cc(F)ccc1C#N	95977997	CGSXZCACNYFYTF-LLVKDONJSA-N	273.311	3.040	30	40	CGEB	
CNc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1	36379492	CYRZJTLDELRICR-MHWRWJLKSA-N	255.277	3.387	30	40	CGEB	
N#Cc1cc(F)ccc1Cn1ccc(=O)c2ccccc21	98010588	WXGDFQBLKLKVKB-UHFFFAOYSA-N	278.286	3.061	30	40	CGEB	
CC(=O)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O	207234066	RRUYIOGMYTWIGP-CYBMUJFWSA-N	272.344	3.459	30	40	CGEB	
C=CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	2042582	XKFXPYDVCVLMEH-MRVPVSSYSA-N	275.131	3.490	30	40	CGEB	
CCCCOc1ccc(Br)cc1/C=N/O	11829303	WLBXZPRDMVNZQN-MDWZMJQESA-N	272.142	3.436	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cccc(N)c1	13544462	WDZBHAJXLZOEPE-XDHOZWIPSA-N	298.415	3.288	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)OCCCO2	71824629	OUJDFHFOLFVZBS-GFCCVEGCSA-N	295.342	3.288	30	40	CGEB	
CC1CCN([C@@H](CNc2cnccc2C#N)C(C)C)CC1	94135352	SLUIVAPJOWVOCL-KRWDZBQOSA-N	286.423	3.122	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C#N)cc1)CO2	96993445	QOUJKGREXRDLHS-ZSOIEALJSA-N	291.306	3.226	30	40	CGEB	
C[C@H](NC(=O)COC1CCCCC1)c1ccc(C#N)cc1	69530396	IVTNIDFKOLTLPT-ZDUSSCGKSA-N	286.375	3.085	30	40	CGEB	
CC[C@@H](C)C(=O)OC[C@H](C#N)Cc1cccs1	89942158	RPAYIDKVJJCGPK-MNOVXSKESA-N	251.351	3.020	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)N[C@H](C1CCCC1)C(F)(F)F	127915646	MVVGSPVJDCYFMQ-GXSJLCMTSA-N	291.317	3.051	30	40	CGEB	
C=CCN(C)C(=O)Nc1cc(F)cc(N2CCCC2)c1	195571173	YECOXUQHPCKQFI-UHFFFAOYSA-N	277.343	3.076	30	40	CGEB	
CC1=C/C(=N\OC(=O)c2ccccc2)C(C(C)C)=CC1=O	5950340	VDSXFFADNSLMGZ-OBGWFSINSA-N	283.327	3.311	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1	16545987	UTPBAKCIQQLYMV-UHFFFAOYSA-N	257.274	3.013	30	40	CGEB	
N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	585080	NDMPUNWBBRYUDJ-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
C[C@@H](Sc1nccs1)C(=O)Nc1cccc(C#N)c1	40676791	MBAMXLDZUHDXKK-SECBINFHSA-N	289.385	3.134	30	40	CGEB	
Fc1c(F)c(F)c2c(c1F)C(F)(F)OC2(F)F	2540393	IJZMJXAMUGVDJY-UHFFFAOYSA-N	264.071	3.372	30	40	CGEB	
Cn1c2ccccc2n2c(-c3ccccc3)cc(=O)c(C#N)c12	4137042	XKHHUEKNJFSFKS-UHFFFAOYSA-N	299.333	3.330	30	40	CGEB	
N#Cc1cc2c(nc1N1CCC[C@@H](C(F)(F)F)C1)CCC2	107802456	LVUVAIBGCIXVQT-GFCCVEGCSA-N	295.308	3.221	30	40	CGEB	
CC(=O)Nc1ccc(OCc2ccc(C#N)cc2F)cc1	11293455	DRYPIEKFBPGJFQ-UHFFFAOYSA-N	284.290	3.235	30	40	CGEB	
COc1cccc(C/C(=N/O)c2cccc(OC)c2)c1	102854104	GINLADCUPXZLCY-MSUUIHNZSA-N	271.316	3.125	30	40	CGEB	
CC(C)c1nnc(S[C@@H](C)C#N)n1Cc1ccco1	29963685	NMUGHASVMOUZNV-JTQLQIEISA-N	276.365	3.047	30	40	CGEB	
C=CCNC(=O)/C=C/c1cc2cc(Cl)cc(OC)c2o1	67340009	GVNAKNMCRWMASP-SNAWJCMRSA-N	291.734	3.410	30	40	CGEB	
CCc1ccc(C(=O)NCC#Cc2ccccc2)s1	49346817	DYJWMSAQWXAUSP-UHFFFAOYSA-N	269.369	3.092	30	40	CGEB	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCCCC1	8119018	HRDBWSZKYXJJQO-LLVKDONJSA-N	291.782	3.025	30	40	CGEB	
CCN(C(=O)[C@@H]1C[C@@H]1C)[C@H](C)c1ccc(C#N)cc1	71868122	JWKQDTUMOGCFHO-YWPYICTPSA-N	256.349	3.124	30	40	CGEB	
C=CCSCCNC(=O)CCn1ccc2ccccc21	89913984	AYMHGBNGPFPEOU-UHFFFAOYSA-N	288.416	3.067	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)O[C@@H]2CC[C@H](C#N)C2)cc1	89991061	DLTHSDPKWJMTFQ-CAQACHJTSA-N	285.343	3.334	30	40	CGEB	
CC(C)c1nc([C@H]2CCCN2Cc2ccccc2C#N)no1	75581738	FAMHKUYIHAFZPK-OAHLLOKOSA-N	296.374	3.402	30	40	CGEB	
C=CCNC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1	32905346	ATGCIZXLBSFMSJ-UHFFFAOYSA-N	299.757	3.487	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3c(F)cccc32)cc1C	223759785	PFVPIRZQZHWQRF-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
N#CCCN(CCC#N)c1ccc(Br)c(F)c1	95915899	OTSAXJFWIUHGIL-UHFFFAOYSA-N	296.143	3.222	30	40	CGEB	
N#Cc1ccccc1CO/N=C/c1cccc(F)c1	15553196	BPWRPBMWGWZJQN-VCHYOVAHSA-N	254.264	3.248	30	40	CGEB	
COc1cc(C(=O)C(F)(F)C(F)(F)F)cc(F)c1F	575242861	RESLTXAHCZRKLF-UHFFFAOYSA-N	290.134	3.354	30	40	CGEB	
C/C(=N\OC(=O)C1CC1)[C@H]1C[C@@H]1c1ccc(F)cc1	12350429	MCMDYRMZRSWNBZ-JDEPJGEESA-N	261.296	3.258	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C2/C[C@H]3C=CC[C@@H]23)nc1	34878215	ZSLDGHZUWWMULU-MIFGNBIBSA-N	267.254	3.464	30	40	CGEB	
CC(C)Oc1nnc(SCc2ccccc2C#N)s1	58201154	MUGMFJYJQHICDU-UHFFFAOYSA-N	291.401	3.489	30	40	CGEB	
Cc1cc(F)ccc1N[C@@H](C)C(=O)Nc1ccc(C#N)cc1	3419796	POIPULOVKWVMMX-LBPRGKRZSA-N	297.333	3.445	30	40	CGEB	
CCn1c2ccccc2c2nnc(S[C@H](C)C#N)nc21	5490665	PMQZTSPEJPQUAE-SECBINFHSA-N	283.360	3.004	30	40	CGEB	
C[C@@H](C#N)Sc1nnc([C@H](C)Oc2ccccc2F)o1	4938051	QRNZISFZRXXFEK-IUCAKERBSA-N	293.323	3.353	30	40	CGEB	
C/C(=N\Nc1ccccc1C(=O)O)c1cccc(C#N)c1	96035556	LNTXUDKQDDSVGU-WOJGMQOQSA-N	279.299	3.093	30	40	CGEB	
C=CCN1CCC(N[C@@H]2CCCOc3ccccc32)CC1	89893975	BSUCVSNAVNXVCP-QGZVFWFLSA-N	286.419	3.140	30	40	CGEB	
Cc1ccc(-c2nc(C(=O)N(C)[C@@H](C)CC#N)cs2)o1	78421372	HGCCSBWYEOCYEB-VIFPVBQESA-N	289.360	3.086	30	40	CGEB	
C=CCOC(=O)c1ccc(OCc2cccnc2)c(OC)c1	216845090	UHVPVAPSAVDCPD-UHFFFAOYSA-N	299.326	3.012	30	40	CGEB	
COc1ccc(/C=C2/COc3c(OC)cccc3C2=O)cc1	98125385	HYUZLMSJAZISHF-RAXLEYEMSA-N	296.322	3.363	30	40	CGEB	
N#Cc1cccn1-c1ccc(Br)cc1F	20865124	WXZHYGMWMGWAMB-UHFFFAOYSA-N	265.085	3.251	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccccc2C)cc1	216807281	VGRDFRSYUKKCJB-UHFFFAOYSA-N	280.323	3.364	30	40	CGEB	
CC(C)Oc1ccc(C#N)cc1NCc1ccc(CO)o1	195555799	VXMHSGBMYFWCIJ-UHFFFAOYSA-N	286.331	3.043	30	40	CGEB	
N=C([C@H](F)C(=N)C(F)(F)C(F)(F)F)C(F)(F)F	218164975	VFOOJNQFGFXHKP-PVQJCKRUSA-N	274.086	3.124	30	40	CGEB	
CC(=O)OC1=C(c2ccccc2)C(=O)c2ccccc21	1578997	XNQAVGYQNUHSKL-UHFFFAOYSA-N	264.280	3.314	30	40	CGEB	
CC(C)Cc1nc(C#N)c(N/N=C/c2cccs2)o1	15227235	XZMKZKHQHMUQEQ-OVCLIPMQSA-N	274.349	3.252	30	40	CGEB	
CCc1nc(C#N)c(N/N=C/c2c(C)[nH]c3ccccc23)o1	28467695	APXCJHFYBZUBHX-GIJQJNRQSA-N	293.330	3.344	30	40	CGEB	
Cc1cc[n+](CC(=O)Nc2ccccc2)c2ccccc12	1885714	KYDPOGTUOYOLJW-UHFFFAOYSA-O	277.347	3.074	30	40	CGEB	
COc1cc(C#N)ccc1CN[C@@H](C)c1ccc(C)o1	97111260	RCWHWFNVBDCXDC-LBPRGKRZSA-N	270.332	3.319	30	40	CGEB	
N#Cc1ccccc1CO/N=C/c1ccc([N+](=O)[O-])cc1	408594535	TXVOEIOQTPKSQG-LICLKQGHSA-N	281.271	3.017	30	40	CGEB	
Cc1ccccc1[C@@H]1C[C@H](C)N(c2nccnc2C#N)C1	77983908	HDAHCPOFJCVACV-UONOGXRCSA-N	278.359	3.039	30	40	CGEB	
N#Cc1ccc2c(c1)CC/C(=C\c1cccnc1)C2=O	96429870	BGSLKLZBUGBHRW-OQLLNIDSSA-N	260.296	3.166	30	40	CGEB	
C[C@@H]1C[C@@]2(c3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C	242548456	LMBWIHZYLUOZSK-IFIJOSMWSA-N	289.375	3.310	30	40	CGEB	
N#CCc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1	40418908	YGXRKKZKYLJKRH-UHFFFAOYSA-N	275.311	3.486	30	40	CGEB	
O/N=C/c1nc(-c2ccccc2Cl)n2ccccc12	5887324	RBXNFLUPKHOAPN-CXUHLZMHSA-N	271.707	3.463	30	40	CGEB	
Nc1cccc[n+]1/C=C/C(=O)c1cccc2ccccc12	5949092	FIYNSAZBGFDLDB-ACCUITESSA-O	275.331	3.063	30	40	CGEB	
C=C(Cl)COC(=O)c1ccc(NC(=O)C2CC2)s1	22989135	PNLBHAQMNNWTSZ-UHFFFAOYSA-N	285.752	3.006	30	40	CGEB	
N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2	29116	QSNQOVVRCSWLNX-UHFFFAOYSA-N	289.338	3.264	30	40	CGEB	
CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CCCC2=O	67215	HEZOWPMLDAFFOE-AWEZNQCLSA-N	290.750	3.043	30	40	CGEB	
C#CC1(OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1	1689879	BPYBIIHGHNSCFS-UHFFFAOYSA-N	273.288	3.088	30	40	CGEB	
C=CCOc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1	43737495	IZIPJUDDGSBLQV-FGTMMUONSA-N	287.403	3.207	30	40	CGEB	biogenic
C[C@@H](CC#N)N(C)C(=O)c1ccc(C(F)(F)F)cc1	63094266	GPFUARWEVMZVEB-VIFPVBQESA-N	270.254	3.080	30	40	CGEB	
Cc1ccc(-c2csc3ncn(CCC#N)c(=O)c23)cc1	6551683	KDBQFWPUOWDPEU-UHFFFAOYSA-N	295.367	3.347	30	40	CGEB	
Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1O	4985275	ZVURFQGFGFSPCM-VCHYOVAHSA-N	294.310	3.403	30	40	CGEB	
N#CC1(NC(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1	76041497	AJSZMGJAUQVDQG-NEPJUHHUSA-N	295.169	3.269	30	40	CGEB	
CC(C)=C(F)/C(O)=N/S(=O)(=O)/C=C/c1ccccc1	95452836	VMZTXOLDOFNKNX-CMDGGOBGSA-N	283.324	3.207	30	40	CGEB	
C#C[C@H](C)OC(=O)Nc1cnc(Cl)cc1C(F)(F)F	163250	UECLUCGIYFCPMQ-LURJTMIESA-N	292.644	3.324	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@H](c3ccsc3)C2)cc1	675008169	FWHBEWWSFBSQDK-AWEZNQCLSA-N	282.368	3.249	30	40	CGEB	
N#Cc1c(C2CCCC2)nn(Cc2cccc(F)c2)c1N	225841718	CCASJFHIJZLPFM-UHFFFAOYSA-N	284.338	3.182	30	40	CGEB	
C=CC[C@H](CC)NC(=O)Nc1ccc(Cn2ccnc2)cc1	390835054	BTTCWVNRJSQYDV-HNNXBMFYSA-N	298.390	3.408	30	40	CGEB	
O=C1C/C(=C\c2ccccc2O)C(=O)c2ccccc21	17022942	OYYQJPZNJXJPFX-FMIVXFBMSA-N	264.280	3.245	30	40	CGEB	
COc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N	8056064	ZTABZAZHPHLZEG-UHFFFAOYSA-N	269.260	3.219	30	40	CGEB	
CCO/C=N/c1sc2c(c1C#N)C[C@@H](C(C)C)OC2	4888642	DQIOOWLXQVNSHH-WIJRQFRKSA-N	278.377	3.413	30	40	CGEB	
O=C1C=C/C(=N\Nc2cccc(F)c2)c2ccccc21	108154807	LJZMLIGGWHQSBB-XDJHFCHBSA-N	266.275	3.394	30	40	CGEB	
Cc1ccc(NCC(=O)Nc2ccccc2C#N)c(F)c1	10023949	FMBVOWBQMTXRDV-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
N#CC1(C(=O)OCc2cc(-c3ccccc3)no2)CCCC1	58183271	ODVCNAJQGZMDBM-UHFFFAOYSA-N	296.326	3.469	30	40	CGEB	
N#Cc1c(S)nc2c(c1-c1ccco1)C(=O)CCC2	3416041	QGTPNHGVKGCKQQ-UHFFFAOYSA-N	270.313	3.021	30	40	CGEB	
N#Cc1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)cc1	13004759	MQQHGQNONDNGRJ-UHFFFAOYSA-N	296.292	3.409	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCCc3ccccc32)c1	13012315	XMIMXWSFUJWDQI-UHFFFAOYSA-N	262.312	3.151	30	40	CGEB	
CC(C)(C)CN(CCC#N)C(=O)c1cccc(CC#N)c1	69515027	RKLQJRDBEXQZIJ-UHFFFAOYSA-N	283.375	3.155	30	40	CGEB	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1	18142619	YYUOESJNRVSXRA-UHFFFAOYSA-N	279.343	3.090	30	40	CGEB	
C=CCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1	409349977	WSEAJQKQRXTQSM-XFXZXTDPSA-N	291.397	3.082	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(OC)c(F)c1	95632200	IQTIOLBEQNKBAD-WBMJQRKESA-N	264.340	3.373	30	40	CGEB	
CCC[C@@H](C)CC(=O)[C@@H](C#N)c1nc2nccc(C)c2[nH]1	72296115	RBPKNIZGXCZWBT-ZYHUDNBSSA-N	284.363	3.269	30	40	CGEB	
N#CCOc1ccccc1C=C1C(=O)c2ccccc2C1=O	15226209	MEFVFIDHSOYJHH-UHFFFAOYSA-N	289.290	3.052	30	40	CGEB	
C/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1	329905	UQBFSNNCMXTTPA-SFQUDFHCSA-N	298.298	3.484	30	40	CGEB	
O=C(/C=C/[n+]1ccccc1)c1ccc(Br)cc1	4276980	NMKMEPAZBFIABO-DHZHZOJOSA-N	289.152	3.090	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1	5504676	ANKWRWPTZIYQHN-MDDWGPDPSA-N	273.380	3.242	30	40	CGEB	
N#CC1(NC(=O)CSc2ccc(F)cc2F)CCCC1	7921411	HXKPWMBABSLQOG-UHFFFAOYSA-N	296.342	3.009	30	40	CGEB	
N#Cc1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCC2	87545	RQVDZGHFHUOFIU-LBPRGKRZSA-N	290.388	3.006	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1	2288739	KORRGCAWCXHUDW-RLFYNMQTSA-N	288.411	3.041	30	40	CGEB	
C#Cc1cccc(N(C(=O)c2ccccn2)C(C)C)c1	71796110	LBXWXZGQLMEWPA-UHFFFAOYSA-N	264.328	3.118	30	40	CGEB	
CCc1cccc2c(C#N)cn(CC(=O)N3CCCCC3)c12	555538	IEBLAIQQOCDKFB-UHFFFAOYSA-N	295.386	3.088	30	40	CGEB	
CC(=O)c1ccc(/N=C2\N=C(N(C)C)c3ccccc32)cc1	16711863	DVDPQZVGOGJVPW-ZPHPHTNESA-N	291.354	3.289	30	40	CGEB	
Cc1n[nH]c2c1[C@@H](c1cccs1)C1=C(CCCC1=O)N2	15953043	JZFBCXGTJRQYPK-CQSZACIVSA-N	285.372	3.344	30	40	CGEB	
COc1ccc(-c2cc(CC(C)C)nc(N)c2C#N)cc1	19447433	ZVTQDDAZRUJCQJ-UHFFFAOYSA-N	281.359	3.410	30	40	CGEB	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](NCc2ccccc2)C1	72266166	MVTOQJOOEKBQMJ-IKGGRYGDSA-N	259.393	3.272	30	40	CGEB	
CN(CC#N)Cc1cc(Br)ccc1Cl	79035071	ALJCMCQFJDENFB-UHFFFAOYSA-N	273.561	3.058	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2nc(C)cs2)cc1OC	409061520	DXKMUPLRPRGHHZ-MHWRWJLKSA-N	291.376	3.305	30	40	CGEB	
CCCCCn1nc(OCc2cccc(C)c2)c(C#N)c1N	225836319	SFEFMOWKUYGEFC-UHFFFAOYSA-N	298.390	3.415	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(OCC(F)F)c1	642887139	QBFSIFISAVEQJN-UHFFFAOYSA-N	251.154	3.221	30	40	CGEB	
C[C@@H]1/C(=N/O)C[C@H](c2ccco2)N[C@H]1c1ccco1	13478377	QDWKJWZJSSEORS-WPQBYWNUSA-N	260.293	3.115	30	40	CGEB	
N#Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1	16430296	AUCHKDCUUYCKCH-UHFFFAOYSA-N	260.274	3.352	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\N=C/c2ccco2)ccc1Cl	16919172	XQESYUJVTAZDTM-UOUVAZQYSA-N	277.667	3.294	30	40	CGEB	
CCOc1ccc(/C=N/Nc2ccccn2)cc1OCC	5422667	VTTKMWITWNSERO-LDADJPATSA-N	285.347	3.325	30	40	CGEB	
CC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O	245239120	FNLMDINMPUBPBS-CYVPHRQZSA-N	250.338	3.049	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1cccnc1)C2	533990	SMDYRFAVSWONNF-YOEHRIQHSA-N	270.376	3.080	30	40	CGEB	
CCCc1nc(NCCCOC)c(C#N)c2c1CCCC2	20573458	SZJQVHRTAALWLY-UHFFFAOYSA-N	287.407	3.233	30	40	CGEB	
COc1cccc(/C=C2\Nc3ccccc3C2=O)c1	101627852	RSAKRVPVLDSJQN-GDNBJRDFSA-N	251.285	3.345	30	40	CGEB	
O/N=C1/CCCCCC[C@@H]1Sc1ncccn1	100965039	DYSXMEQKIWMXNG-SAIXKJTDSA-N	251.355	3.122	30	40	CGEB	
C/C=C/C=C/C(=O)[C@H](C#N)c1nc2ccccc2o1	58209781	CJGUFQRQTZTHRV-CUXVHTKASA-N	252.273	3.136	30	40	CGEB	
COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C#N)n1	6463967	JFIJKEHAFCFWQZ-ZETCQYMHSA-N	294.767	3.138	30	40	CGEB	
CCOc1cc(/C=C/C(=O)c2cccnc2)ccc1O	7739424	LSVFTMWDQNMBDP-FNORWQNLSA-N	269.300	3.082	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2s1)c1cn(C)nc1C	96297980	XXXPSOBIVYVFMZ-CXUHLZMHSA-N	285.376	3.174	30	40	CGEB	
CN(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1	9484737	QKEYUWOVIAQROX-RAXLEYEMSA-N	298.367	3.159	30	40	CGEB	
C=C(C)CSc1nnc(-c2cccc(OC)c2)n1C	9478849	TXTMTKOOUJQUHG-UHFFFAOYSA-N	275.377	3.159	30	40	CGEB	
CC[C@@H](C)C(=O)OC[C@@H](C#N)Cc1cccs1	89942160	RPAYIDKVJJCGPK-GHMZBOCLSA-N	251.351	3.020	30	40	CGEB	
C=C(C)C(=O)c1ccc(Br)c(OC)c1	307059922	IQTJCSABNSVRFR-UHFFFAOYSA-N	255.111	3.217	30	40	CGEB	
CN(C(=O)Nc1ccccc1C#N)c1ccccc1	3851509	VZMKSELIHPFNLY-UHFFFAOYSA-N	251.289	3.227	30	40	CGEB	biogenic
CC(C)(C)OC(=O)N1CCC2(CCC(C=O)CC2)C1	1536220445	NTWSHHBXLQKMMU-UHFFFAOYSA-N	267.369	3.003	30	40	CGEB	
N#Cc1cnn(-c2ccc(Br)cc2)c1Cl	34085281	VUCAYZBSNOAXSW-UHFFFAOYSA-N	282.528	3.160	30	40	CGEB	
C=CCNC(=O)[C@@H](CC)Oc1ccc2ccccc2c1	44849836	FVUXLMWPXWWMDG-MRXNPFEDSA-N	269.344	3.299	30	40	CGEB	
Cc1cccc(S(=O)(=O)/N=C(\O)C2CCC2)c1Cl	96494986	UATDULGUOKKLHF-UHFFFAOYSA-N	287.768	3.094	30	40	CGEB	
N#Cc1c[nH]c2cc(Cl)c(Br)cc12	1083814358	UVBBNYLSNWDVFU-UHFFFAOYSA-N	255.502	3.455	30	40	CGEB	
CCCCN(CC#C[C@@](C)(CC)OCCO)CCCC	5419490	MTGJTIDSIODFMW-QGZVFWFLSA-N	283.456	3.070	30	40	CGEB	
N#Cc1ccc(Sc2ccccc2C(=O)O)cc1	19867371	ZVTYIGKNUARQDN-UHFFFAOYSA-N	255.298	3.408	30	40	CGEB	in-vitro
N#CCCN(CCC#N)Cc1coc2ccccc12	152843115	QGBYUPQBSDYZPP-UHFFFAOYSA-N	253.305	3.062	30	40	CGEB	
N#CC1(C#N)[C@H]2C=C[C@H](c3coc4cccc2c34)C1(C#N)C#N	1620321	IXBYUNCAQXOWQZ-UONOGXRCSA-N	296.289	3.251	30	40	CGEB	
Cc1cc2ccccc2c[n+]1CC(=O)c1ccccc1	1667621	UTECZTXYTJVNKZ-UHFFFAOYSA-N	262.332	3.319	30	40	CGEB	
N#Cc1cccc(CN2CCN(c3ccccc3F)CC2)c1	57369347	FJXAVOVGBNUSGT-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
Cc1ccc(NC(=O)COc2cccc(C#N)c2)c(C)c1	12755172	PZTGUBJTUOSBFZ-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
CCCN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C	6604138	QQPCMWYMJGHQCQ-OAHLLOKOSA-N	272.348	3.026	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1O	6897536	IRCOHSKVGOLJCA-KRXBUXKQSA-N	270.284	3.003	30	40	CGEB	
C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1C	15250330	QRVSQQGUOKMBBC-QGZVFWFLSA-N	294.354	3.448	30	40	CGEB	
COc1ccccc1C(=O)/C=C/c1nc2ccccc2[nH]1	69701153	KBNIXMOBGVWVIG-ZHACJKMWSA-N	278.311	3.468	30	40	CGEB	
CC(C)c1cc(/C=N/n2cnnc2)cc(C(C)C)c1O	408852465	LESLVRVBIYXNLQ-CNHKJKLMSA-N	272.352	3.113	30	40	CGEB	
C=CCSc1nc(N)c(C#N)c(Cc2ccc(C)cc2)n1	223672485	VIILTGIEKLKCTL-UHFFFAOYSA-N	296.399	3.108	30	40	CGEB	
CCCc1nc(N)nc(Cc2ccc(Cl)cc2)c1C#N	223698383	YOIMTBMGJDKLSH-UHFFFAOYSA-N	286.766	3.127	30	40	CGEB	
N#CCCCN1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1	96501287	MYVZTJXWDHGFOP-CQSZACIVSA-N	298.308	3.382	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC2(CC[C@H](C#N)C2)CC1	953067620	OWIPYOCNWCDVIL-LBPRGKRZSA-N	264.369	3.327	30	40	CGEB	
CCOc1ccc(/N=C/c2cccc(O)c2)c(O)c1	18168767	SOAIBXPFTBJFHI-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
Oc1ccccc1/C=N\CCCC/N=C\c1ccccc1O	2140894	CCJAYIGMMRQRAO-AXPXABNXSA-N	296.370	3.416	30	40	CGEB	
O=C1ON=C(c2ccccc2)/C1=C/c1cccs1	4498147	IXRPGYBAKTZNEU-XFXZXTDPSA-N	255.298	3.093	30	40	CGEB	
N#C[C@@H]1c2ccccc2C=CN1C(=O)c1cccs1	5776335	NBSNTEWQNDOZHR-CYBMUJFWSA-N	266.325	3.439	30	40	CGEB	
COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1	5552531	ZXVHYKHTAQEISS-YBFXNURJSA-N	292.342	3.393	30	40	CGEB	
Oc1c(Cl)cc(Cl)cc1/C=N/C[C@H]1CCCO1	68652	QYYKYMRQDABKAR-UWJMNNEMSA-N	274.147	3.297	30	40	CGEB	
CCCCOC(=O)[C@H]1O[C@@]1(C)c1ccc(Cl)cc1	1733600	OOILOJXNDUTCRS-OCCSQVGLSA-N	268.740	3.297	30	40	CGEB	
C=CCCC(=O)Nc1cc(OC)c(Cl)cc1OC	58248018	SXOOSUFFWQCULQ-UHFFFAOYSA-N	269.728	3.262	30	40	CGEB	
CCN(Cc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2	11351386	JVSXBKOMGLZKJL-UHFFFAOYSA-N	294.354	3.309	30	40	CGEB	
Cc1nc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)cs1	49417167	LRKIGIAVHBZFKG-SECBINFHSA-N	283.312	3.083	30	40	CGEB	
CCCOc1ccc(/C=N/Nc2ccccn2)cc1OC	5637068	BEYZNQYVAQORRK-LDADJPATSA-N	285.347	3.325	30	40	CGEB	
COc1ccc(/N=C2\N=C(N)c3ccccc32)cc1Cl	16275841	CQSFCYBFRWZTNW-UHFFFAOYSA-N	285.734	3.146	30	40	CGEB	
N#C[C@@H]1C(=O)Nc2c(cnn2C2CCCC2)C12CCCCC2	9256632	VYBBWMVJUZKKAJ-CYBMUJFWSA-N	298.390	3.292	30	40	CGEB	
Cn1cc(CCCSc2cccc(C#N)c2)cn1	89755651	PLBMGHNOFTUURK-UHFFFAOYSA-N	257.362	3.017	30	40	CGEB	
N#CCc1ccc(NC(=S)NCc2cccc(F)c2)cc1	225836740	WSMTVUHTGXOLKQ-UHFFFAOYSA-N	299.374	3.378	30	40	CGEB	
C=CCO[C@@H]1CC2(CCNCC2)c2cc(F)ccc21	96241678	CSZXRNBIWSYJBD-OAHLLOKOSA-N	261.340	3.094	30	40	CGEB	
CC/N=C1\S/C(=C/c2cccs2)C(=O)N1CC	101012803	HIPTXGBQTJTLFA-SMEYHRCOSA-N	266.391	3.060	30	40	CGEB	
N#CCCn1nc(-c2ccc(F)cc2)c2ccccc2c1=O	12752504	SWSYQBXCCUWBGQ-UHFFFAOYSA-N	293.301	3.116	30	40	CGEB	
Cc1nnc(S[C@@H]2/C(=N/O)Cc3ccccc32)s1	16363439	OSTHXOIZQRBQSE-KBVGCWLLSA-N	277.374	3.066	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCC2[C@H]3CCC[C@@H]2C3)cc1	17060113	VUPWAWNWCBUMOG-NNQSOWQGSA-N	280.389	3.137	30	40	CGEB	
N#Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	3341815	HOCHBMOECLZTRQ-BJMVGYQFSA-N	293.282	3.118	30	40	CGEB	
C=CCN/C(S)=C(/C(=O)c1ccccc1)c1ccccn1	31812626	ZLRCRCWGUVOQIC-ICFOKQHNSA-N	296.395	3.339	30	40	CGEB	
Fc1ccc(/N=C/c2[nH]nnc2-c2ccccc2)cc1	102100163	VTDINKWLDYTJDM-LICLKQGHSA-N	266.279	3.361	30	40	CGEB	
COc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1	544732	DKRBCIOKGRUELR-UHFFFAOYSA-N	297.358	3.458	30	40	CGEB	
C=CCSc1nnc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)s1	103321810	ILQUTFMLIRQMBB-GUBZILKMSA-N	295.433	3.191	30	40	CGEB	
COc1ccc2c(c1)CC[C@@H]1C[C@@H]3C[C@]21C=CC3=O	1623159	HRAZJQXLQHNKKI-XNJGSVPQSA-N	254.329	3.044	30	40	CGEB	
C(=N\[C@@H]1CCCC[C@@H]1/N=C/c1ccccn1)\c1ccccn1	104227908	VYIMTYRAXWNXFU-JEYVERAZSA-N	292.386	3.326	30	40	CGEB	
N#CCSc1nccn1-c1ccc(Br)cc1	12629785	AYQGHZXROJSVEZ-UHFFFAOYSA-N	294.177	3.250	30	40	CGEB	
Cc1c(Cl)cccc1NC(=S)N(C)CCC#N	13688124	CCJWAEKRKKAMHH-UHFFFAOYSA-N	267.785	3.191	30	40	CGEB	
C[C@H]1CCC[C@@](C#N)(NC(=O)Cc2ccc(F)cc2F)C1	87368273	PRCSAULHPPTWRQ-MEDUHNTESA-N	292.329	3.096	30	40	CGEB	
CC(=O)C(C(C)=O)=C1Nc2cc(C(C)C)ccc2O1	40546028	CYLNHQLDQWTCDR-UHFFFAOYSA-N	259.305	3.004	30	40	CGEB	
N#Cc1c(-c2ccc3c(c2)OCO3)ccnc1Cl	49847344	CDHDGTYZQXVFKG-UHFFFAOYSA-N	258.664	3.002	30	40	CGEB	
Cc1noc(C)c1CN1CCC(C#N)(c2ccccc2)CC1	1207133530	QSAFCTRLENMHGU-UHFFFAOYSA-N	295.386	3.349	30	40	CGEB	
O[C@](C#CCN1CCCC1)(c1ccccc1)C1CCCC1	198388	AVWNFUAIXNOOSJ-LJQANCHMSA-N	283.415	3.164	30	40	CGEB	
C=C(C)CNC(=S)N1CCC[C@@H]1CC(C)(C)C	57815900	UVCJRHSNIWECFN-GFCCVEGCSA-N	254.443	3.338	30	40	CGEB	
Clc1ccccc1CN/N=C/c1ccc2c(c1)OCO2	8811610	DUMUBEKWSBGVRU-CAOOACKPSA-N	288.734	3.192	30	40	CGEB	
FC(F)(F)C(F)(F)COCC(F)(F)C(F)(F)F	100046831	HEYOKACDPBMEMP-UHFFFAOYSA-N	282.077	3.398	30	40	CGEB	
C/C(=N/N=C(/C)c1ccc(O)cc1)c1ccc(O)cc1	4178077	OWVZTWGQGKTLMY-WHYMJUELSA-N	268.316	3.331	30	40	CGEB	
CCC[C@H](C)S(=O)(=O)/N=C(\O)C[C@@H](C)c1ccncc1	95443349	NKMXFDUEYCDCDP-NEPJUHHUSA-N	298.408	3.050	30	40	CGEB	
C=CCNC(=O)Nc1cccc(C[S@](=O)C(C)(C)C)c1	71909601	PUJDLCYDLQVCPZ-HXUWFJFHSA-N	294.420	3.041	30	40	CGEB	
CN(C)/N=C/C=C1/CC/C(=C/c2ccc(F)c(F)c2)C1=O	89310311	MDOMIBXXKMAANI-HXEWRSTNSA-N	290.313	3.185	30	40	CGEB	
CC(C)(CC(=O)O)CC(=O)Nc1ccc(C#N)c(Cl)c1	13001243	OBKYNGDLBYDKAQ-UHFFFAOYSA-N	294.738	3.041	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1	100728534	KORRGCAWCXHUDW-RVKKMQEKSA-N	288.411	3.041	30	40	CGEB	
Cc1cc(/C=N/c2ccc(Cl)cn2)c(O)c([N+](=O)[O-])c1	33900015	YQRODGTURQUUFT-GIDUJCDVSA-N	291.694	3.408	30	40	CGEB	
C=C(C)C(=O)Nc1nnc(-c2ccccc2C)s1	1356202	XJVKVCJOVRLCCT-UHFFFAOYSA-N	259.334	3.028	30	40	CGEB	
O/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1	100674603	JWZDVHOHVLYPHU-NXVVXOECSA-N	261.321	3.216	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)Cc1ccc(C#N)cc1	40511287	NTLWLLYOJHLUJU-UHFFFAOYSA-N	261.328	3.062	30	40	CGEB	
Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	100252512	ICGLGYCHUQDWMB-UHFFFAOYSA-N	263.296	3.213	30	40	CGEB	
C=CCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	8499046	GITRVMYJITUSII-JGGQBBKZSA-N	271.360	3.170	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2\C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	103114839	CAKMBHTYTQDMOS-WZFMOBBISA-N	290.279	3.091	30	40	CGEB	
CCOc1ccc(/N=C\c2cccc(O)c2)c(O)c1	100344940	SOAIBXPFTBJFHI-YBEGLDIGSA-N	257.289	3.247	30	40	CGEB	
C=CCn1c(S[C@@H](C)C#N)nnc1-c1cccc(C)c1	3400808	SMBAQIYVRDNNOR-LBPRGKRZSA-N	284.388	3.444	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccc2)c1)c1cnccn1	12922030	LOIUGZPXTOSCFF-UHFFFAOYSA-N	299.333	3.129	30	40	CGEB	
C[C@@H](C#N)CN(C)Cc1cc(Cl)cc2cccnc12	49000829	CMGXVOTZUFMPFJ-NSHDSACASA-N	273.767	3.480	30	40	CGEB	
Cc1cc(C(=O)O[C@H](C)C(C)(C)C#N)nn1-c1ccccc1	89600912	ADXIXBAHDXYDMN-CYBMUJFWSA-N	297.358	3.276	30	40	CGEB	
C[C@@H](Sc1ccncc1)C(=O)Nc1cccc(C#N)c1	94614238	XCMSDARGORDKIT-LLVKDONJSA-N	283.356	3.073	30	40	CGEB	
N#CCCCCN1CCC[C@H]1C[C@@H](O)c1ccccc1	76107618	HSSVFUURTMJIRB-DLBZAZTESA-N	272.392	3.268	30	40	CGEB	
CCC[C@H](C)S(=O)(=O)/N=C(\O)C[C@H](C)c1ccncc1	95443351	NKMXFDUEYCDCDP-RYUDHWBXSA-N	298.408	3.050	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1noc2c1CCCCC2	20494596	QSNQZQZAAJOSAE-UHFFFAOYSA-N	281.315	3.067	30	40	CGEB	
COc1ccc(OC)c(N/C=C2/CCC[C@H](C)C2=O)c1	409179523	POOKXDWYXNCCRO-NIANNCQZSA-N	275.348	3.389	30	40	CGEB	
Cc1nc2c(s1)CN([C@@H](C#N)c1cccs1)CC2	41194207	BYXAHPADCNQQOL-NSHDSACASA-N	275.402	3.136	30	40	CGEB	
CN(C)c1c(N)cc(C#N)n1Cc1cccc2ccccc12	225863739	HYBQGLYPYCTTOX-UHFFFAOYSA-N	290.370	3.209	30	40	CGEB	
CC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	642814544	LFOMBBOEDARHTH-UHFFFAOYSA-N	296.603	3.426	30	40	CGEB	
CCn1c(C)cc(C(=O)COc2ccc(C#N)cc2)c1C	5868079	IXFXBPXMAMUEPD-UHFFFAOYSA-N	282.343	3.258	30	40	CGEB	
C=CCN(C(=O)c1ccc(C#N)cc1)c1ccccc1	58173517	KLIWJQIGYKIMDF-UHFFFAOYSA-N	262.312	3.391	30	40	CGEB	
C/C(=N\Nc1c(F)c(F)nc(F)c1F)c1ccccc1O	102947038	BTPSZHXWTHCSAU-KPSZGOFPSA-N	299.227	3.180	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1ccc(C)c(C)c1O2	100490024	XTHBEWPNGLWMQS-INIZCTEOSA-N	287.315	3.097	30	40	CGEB	
CCCCCCCS(=O)(=O)c1ccc(C=O)cc1	103632470	CVZNLMNQOQTZTR-UHFFFAOYSA-N	268.378	3.243	30	40	CGEB	
N#Cc1ccc(C(=O)c2cccc(CN3CC=CC3)c2)cc1	2515385	LGSDGFCBJZPKAM-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
CCCCCCCCCCN(C)CCOCCO	100070483	IAJKZMAKPSLINA-UHFFFAOYSA-N	259.434	3.068	30	40	CGEB	
CCOc1ccccc1/C=N/Nc1nc2ccccc2n1C	52412188	OJZVUBMQEPGVDH-LDADJPATSA-N	294.358	3.418	30	40	CGEB	
C#CCN(CC(F)(F)F)C(=O)c1cc2cc(F)ccc2o1	96409845	VQZFJEFLKIUDOE-UHFFFAOYSA-N	299.223	3.210	30	40	CGEB	
CCC(CC)CS(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1	79037119	FSADDUBYQNAVCU-GFCCVEGCSA-N	273.398	3.065	30	40	CGEB	
O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)Cc2ccccc21	33474206	UHLZXYPMVNKEKR-GHXNOFRVSA-N	281.267	3.123	30	40	CGEB	
CCCCCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1	225865797	KUWZTIIDSPAFMD-CYBMUJFWSA-N	274.412	3.368	30	40	CGEB	
Cc1cccc(SCC(=O)N[C@@](C)(C#N)C(C)C)c1	49373195	PVSDUXHXUXMBAM-HNNXBMFYSA-N	276.405	3.142	30	40	CGEB	
CN(C)c1ccc(/N=C\C(=O)c2ccccc2)cc1	17286089	UYNRNKVSHIPCJL-ATVHPVEESA-N	252.317	3.338	30	40	CGEB	
CC1=C/C(=N\C(=O)c2ccc(Cl)cc2)C(C)=CC1=O	5232090	BTTJUJXKCDSWOC-GHRIWEEISA-N	273.719	3.397	30	40	CGEB	
COc1ccccc1CNc1cccc(F)c1C#N	24980872	OQBOXZPUELTCHB-UHFFFAOYSA-N	256.280	3.318	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC	13602116	LTMMHRRDZVGAIL-SNAWJCMRSA-N	299.326	3.004	30	40	CGEB	
C[C@@]1(C(=O)Nc2sccc2C#N)CC1(Cl)Cl	40024652	LJVMOYBMRBPEEO-VIFPVBQESA-N	275.160	3.142	30	40	CGEB	
C#Cc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1	30762341	LEYPNJHDZOKVFR-YIONKMFJSA-N	281.355	3.002	30	40	CGEB	
C#CCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	1651469	RPLLXWJHCSDOLS-LBPRGKRZSA-N	268.312	3.128	30	40	CGEB	
CC[C@H](CC#N)NCc1cccc(Br)c1	42418922	RIBQMWFOAQOCEF-GFCCVEGCSA-N	267.170	3.231	30	40	CGEB	
Cc1cc(C(=O)Nc2cccc(C#N)c2)sc1C	24021804	HYMJPZGKAZLDCI-UHFFFAOYSA-N	256.330	3.489	30	40	CGEB	
N#CCCCOc1cccc(NC(=O)NC2CCCC2)c1	47735012	ZKZZNJSJEOWMKH-UHFFFAOYSA-N	287.363	3.433	30	40	CGEB	
N#CCN1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1	69571306	BRKYZCGVXAGIHS-LBPRGKRZSA-N	289.137	3.029	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(-c2ccco2)nc1C	66645226	FJGIOBNBOWFBTH-INIZCTEOSA-N	283.331	3.072	30	40	CGEB	
N#Cc1ccc(NC(=O)/C=C/c2cccs2)cc1C#N	72292737	WHAHNPDZOKFGRM-AATRIKPKSA-N	279.324	3.143	30	40	CGEB	
C=CCNC(=O)CSCc1ccc(Cl)cc1F	187957216	NXPOQIMRAGKMRM-UHFFFAOYSA-N	273.760	3.015	30	40	CGEB	
C=C(Cl)CN1CCCN(C(C)=O)c2ccccc21	95432203	FCPFDYGBQNLGPZ-UHFFFAOYSA-N	264.756	3.002	30	40	CGEB	
N#CCCN(CC1CCC1)c1ncnc2ccccc12	84593335	IMRYLIPXEOTUNL-UHFFFAOYSA-N	266.348	3.150	30	40	CGEB	
N#CCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2	28917212	MLDQLOKAYNWVSQ-UHFFFAOYSA-N	273.295	3.161	30	40	CGEB	
COc1ccccc1CCC(=O)c1ccc(C#N)cc1	2516449	IIFYFWUITBIMRK-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
Cc1cc(N/N=C/c2ccccn2)nc2ccccc12	5392962	IGPVPTZWRCVXDL-WOJGMQOQSA-N	262.316	3.384	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccc(Cl)nn2)c(C)c1	6566454	ZJBLMHKWPHHHEA-OVCLIPMQSA-N	260.728	3.193	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1	15518687	ALKYQNXMBOFWRU-GDBMZVCRSA-N	268.360	3.353	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1F	7336078	KSLSNFLHRYOTPI-FNORWQNLSA-N	272.275	3.436	30	40	CGEB	
Fc1ccc(NC(=S)N/N=C/c2cccs2)c(F)c1	17024254	VAMQBVHBFOSEPI-VIZOYTHASA-N	297.355	3.347	30	40	CGEB	
N#Cc1ccc(CN(CCCO)c2ccccc2)c(F)c1	75106322	ZTTQPERCSHKSKE-UHFFFAOYSA-N	284.334	3.086	30	40	CGEB	
N#CCCCCN1CCC[C@@H]1C[C@@H](O)c1ccccc1	76107621	HSSVFUURTMJIRB-IAGOWNOFSA-N	272.392	3.268	30	40	CGEB	
C#CCOc1c(Br)cc(C=O)cc1CC=C	408848385	YLAMFXWKKCLPLL-UHFFFAOYSA-N	279.133	3.002	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1O	72333016	ZUZQOIQPNNPLGZ-JXMROGBWSA-N	272.275	3.436	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Cc1cccc(C)c1	225853458	DNYOVKCHNWKHFG-UHFFFAOYSA-N	251.333	3.027	30	40	CGEB	
CC(C)[C@H]1CO[C@@]2(CCN(c3ccc(C#N)cc3)C2)C1	96072036	SFYUUHQBIQNCTQ-WBVHZDCISA-N	270.376	3.200	30	40	CGEB	
C=CCNC(=O)c1ccc(Oc2cccc(F)c2)o1	96183963	YWLXIFNHNXIMPF-UHFFFAOYSA-N	261.252	3.127	30	40	CGEB	
C=CC[C@H](CC[C@H](CC=C)C(=O)OCC)C(=O)OCC	17300555	GGVIOPNXWBYKJL-OKILXGFUSA-N	282.380	3.277	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccccc2O)cc1	5052258	DPALPZWFXXPWMO-FLIBITNWSA-N	254.285	3.297	30	40	CGEB	
N#CCCN(CCC#N)Cc1cc2cc(F)ccc2o1	152825451	PALLMXQZJPHHCU-UHFFFAOYSA-N	271.295	3.201	30	40	CGEB	
Cc1cc(C)nc(N[C@H](C)c2ccc(C#N)cc2)n1	29588808	QSWPFQYLZALDRE-GFCCVEGCSA-N	252.321	3.138	30	40	CGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1	3161916	JKDQKPQACACBBW-KPKJPENVSA-N	277.261	3.315	30	40	CGEB	
CC(=O)/C(=N\Nc1cccc(Cl)c1C)N1CCCCC1	13562401	NEQFYTYWNWDCOF-OBGWFSINSA-N	293.798	3.449	30	40	CGEB	
C=C(C)CN(CC)C(=O)CSc1ccc(OC)cc1	40161913	MSBVHYDMKMXNJU-UHFFFAOYSA-N	279.405	3.212	30	40	CGEB	
COc1ccc(/C=N\Nc2nc(C)c(C(C)=O)s2)cc1	31854487	TVKLINRALKMLEF-NVNXTCNLSA-N	289.360	3.109	30	40	CGEB	
COc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1O	276384	DHFWFLDTWFNKQY-CAOOACKPSA-N	270.288	3.233	30	40	CGEB	
CCOC(=O)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	587046	HMVNXQTXPYKYCL-UHFFFAOYSA-N	292.294	3.399	30	40	CGEB	
CN(C1=CC(=O)c2ccccc2C1=O)C1CCCCC1	1756520	KMCKFAFKNVVBJI-UHFFFAOYSA-N	269.344	3.214	30	40	CGEB	
C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccccn1	7007998	IZNZDYSGZZALCY-CPNJWEJPSA-N	298.415	3.409	30	40	CGEB	
Cc1cccn2cc(COc3ccccc3C#N)nc12	8135030	VOYIKNXDHMHEBJ-UHFFFAOYSA-N	263.300	3.093	30	40	CGEB	
N#Cc1ccc(NCCNc2nc3ccccc3s2)nc1	32923405	ACFKFRZHVZNPPM-UHFFFAOYSA-N	295.371	3.087	30	40	CGEB	
C=C(C)CN1N=C(c2ccccc2)[C@@H]2C=CC=C[C@H]2C1=O	4105643	DAEXFLUIBBFCFF-HZPDHXFCSA-N	278.355	3.167	30	40	CGEB	
Cc1cccc(N(CCC#N)C(=O)c2cccc(C)n2)c1	69595659	KGIYHAJEOQFCMN-UHFFFAOYSA-N	279.343	3.259	30	40	CGEB	
COC(=O)COc1ccc(/C=N\c2ccccc2F)cc1	408817675	UIXWOMCLFPLBKP-ZDLGFXPLSA-N	287.290	3.128	30	40	CGEB	
O=C(O)c1ccc(N/N=C\c2ccc(Cl)cc2)cc1	32227845	WYBFIEIPWDOGBT-SXGWCWSVSA-N	274.707	3.484	30	40	CGEB	
CC1(C)OB(c2ccnc(-c3cccs3)c2)OC1(C)C	198089765	BYTQZKRQCMYARH-UHFFFAOYSA-N	287.193	3.109	30	40	CGEB	
CCc1ccccc1-n1nc(C#N)c(N2CCCCCC2)n1	256047127	KOJXAZOBGMXQQE-UHFFFAOYSA-N	295.390	3.082	30	40	CGEB	
Oc1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@@H]23)cc1	4482136	CQQPHVVCNFQDKX-YQMBXKBSSA-N	272.392	3.076	30	40	CGEB	
N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)CCC3)cc1	15291236	WKSFSVQXNJRJKU-UHFFFAOYSA-N	291.354	3.098	30	40	CGEB	
N#CC1(C(=O)NCc2cccc(Cl)c2)CCCC1	9726597	SEHBCLPPEPSIRH-UHFFFAOYSA-N	262.740	3.040	30	40	CGEB	
COc1ccccc1[C@H](C)NCCOc1ccc(C#N)cc1	32666680	RBECKMLDCQERFX-AWEZNQCLSA-N	296.370	3.296	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccccc1)c1ccco1	541652	ZCSVYJDUUOXBIV-HIFRSBDPSA-N	269.300	3.114	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)C(=O)c1ccoc1	103257416	OCTCNKXZCHJMQO-CYBMUJFWSA-N	292.294	3.275	30	40	CGEB	
CCOc1cc(C#N)ccc1OCc1nc(C(C)C)no1	42337097	XMLFTFHJOMHKDA-UHFFFAOYSA-N	287.319	3.042	30	40	CGEB	
Cc1cc(C)c(C(=O)/C=C/c2csnn2)cc1C	44025264	VHYZRFPWJHIZKO-SNAWJCMRSA-N	258.346	3.359	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(Cl)nc2)CCCCC1	69847849	USCIZOUGUJUSJA-UHFFFAOYSA-N	263.728	3.148	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1	5695129	FXIHHVGINKNRKU-LICLKQGHSA-N	254.293	3.300	30	40	CGEB	
O=[N+]([O-])C(=C\NC1CCCCC1)/C=N/C1CCCCC1	25326441	PMCXUFNANQZJOY-AJGWWKNYSA-N	279.384	3.430	30	40	CGEB	
CCCC/N=C(/NCC1(c2ccccc2)CC1)NC(C)C	72283274	INQWGURHXURREE-UHFFFAOYSA-N	287.451	3.462	30	40	CGEB	
N#Cc1ccccc1CO/N=C/C=C/c1ccco1	408593502	QDBRQIZYUCKWMV-JDKJHHCNSA-N	252.273	3.367	30	40	CGEB	
CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F	72265742	KEIKDEUYHLTTNF-UHFFFAOYSA-N	270.144	3.163	30	40	CGEB	
C=CCOc1c(C)cc(Br)cc1C(=O)O	225278974	AHRSPFLRBMPYFN-UHFFFAOYSA-N	271.110	3.021	30	40	CGEB	
O=C(/C=C(\O)c1ccccc1)C(=O)/C=C(\O)c1ccccc1	95398223	SJVNTAIFZNBHNX-NFLUSIDLSA-N	294.306	3.323	30	40	CGEB	
N#C[C@@H](C(=O)CCC1CCCC1)C(=O)NC1CCCCC1	50678766	CHEOIUAFWVWWOH-HNNXBMFYSA-N	290.407	3.115	30	40	CGEB	
N#CCCN(CC(F)(F)F)C(=O)c1ccccc1Cl	80857134	OMROHBNEWOFATG-UHFFFAOYSA-N	290.672	3.258	30	40	CGEB	
CCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F	1565661194	CLTLNMNJJPFJPL-UHFFFAOYSA-N	286.143	3.383	30	40	CGEB	
N#Cc1ncccc1N1CC2(CC(c3ccccc3)C2)C1	1776000877	NZBLXKDEDQHKMK-UHFFFAOYSA-N	275.355	3.337	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1	100244958	ITYNSFMQKBUWQQ-ZHACJKMWSA-N	298.298	3.412	30	40	CGEB	
CCCCCCC[C@@H]1SCC(=O)N1c1nncs1	104268447	MXFIXBDVVFNWTR-NSHDSACASA-N	285.438	3.305	30	40	CGEB	
COc1ccc(CCNc2oc(CC(C)C)nc2C#N)cc1	27663502	RGXNRJPBQLYMSW-UHFFFAOYSA-N	299.374	3.408	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc3ccccc3n2)cc1	3555967	HGNAYWVKIJNSID-UHFFFAOYSA-N	288.306	3.463	30	40	CGEB	
Cc1cc(-c2c(F)cccc2Cl)c(C#N)c(N)n1	19874888	CANQUPPTLMZQJP-UHFFFAOYSA-N	261.687	3.303	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2ccc3c(c2)CC(C)(C)O3)cn1	71803655	MJLWVHGINHOLGK-GQCTYLIASA-N	282.343	3.030	30	40	CGEB	
CO/N=C1/c2ccccc2-c2[nH]nc(C(C)(C)C)c21	5520803	NDNVPYFEFAJTDB-AQTBWJFISA-N	255.321	3.086	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1cccc(N(C)C(C)=O)c1	72591183	VVZNYEPTIQUTFI-UHFFFAOYSA-N	289.379	3.099	30	40	CGEB	
C=CCNC(=O)c1ccc(COc2ccc(CC)cc2)o1	28236767	BSACUJJNMZXILS-UHFFFAOYSA-N	285.343	3.337	30	40	CGEB	
C[C@@H](c1ccc(C#N)cc1)N1CCC[C@H](c2ccnn2C)C1	76017209	ZIDDAPONADESSE-YOEHRIQHSA-N	294.402	3.232	30	40	CGEB	
CC1(C)c2c(c3ccccc3c3oc(N)c(C#N)c23)O[C@H]1O	44787397	DZHLQMYTQLUHES-MRXNPFEDSA-N	294.310	3.028	30	40	CGEB	
C[C@H]1CCC[C@@H](C)N1C(=O)/C=C/c1cccc(C#N)c1	73319629	VPFRYNLADYKSDL-BTUFVMOBSA-N	268.360	3.361	30	40	CGEB	
CC(C)(C)OC(=O)n1ccc2cccc(CC#N)c21	80443185	OWHCJMXUQAAFJY-UHFFFAOYSA-N	256.305	3.491	30	40	CGEB	
CCCCCCCCNc1ncnc2c1cnn2C	1577359	SVIHVJXDDWXJIF-UHFFFAOYSA-N	261.373	3.136	30	40	CGEB	
O/C(=N\c1c(Cl)ccc2nsnc12)C(F)(F)F	8071334	VFSWTGOMKLXNGJ-UHFFFAOYSA-N	281.646	3.495	30	40	CGEB	
Cc1ccccc1/C=N/Nc1nc2ccccc2n1C	7343457	LVVPBKVXQGYUDK-GZTJUZNOSA-N	264.332	3.328	30	40	CGEB	
Cc1nc(N2C[C@H]3CCC[C@H]3C2)c(C#N)c(C)c1Cl	1889079653	ZLSRESQTZPASFO-TXEJJXNPSA-N	275.783	3.460	30	40	CGEB	
N#Cc1ccc(Cl)cc1NC(=O)c1ccccc1N	8708000	NDBBNEMXDFLVII-UHFFFAOYSA-N	271.707	3.046	30	40	CGEB	
COCCNc1nc(C(C)C)c2c(c1C#N)CCCC2	20573303	CTRBFIYUHGLMNJ-UHFFFAOYSA-N	273.380	3.014	30	40	CGEB	
COC(=O)[C@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O	51329887	QSCHCEQTPXDQSD-STRFDMGBSA-N	278.735	3.266	30	40	CGEB	
CC(=O)C1=C(O)C(=O)N(C2CCCCC2)[C@H]1c1ccccc1	128000	ZVGYNZBWUXZHDI-INIZCTEOSA-N	299.370	3.304	30	40	CGEB	
CCCCCCCOc1ccc(C(=O)NO)cc1	100969251	OIHSOOLLEYLMJD-UHFFFAOYSA-N	251.326	3.155	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1c(C)noc1C(C)C	65540603	FSJDPNNAJBJBDT-UHFFFAOYSA-N	250.342	3.145	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(C)c(F)c1	408707034	IMHOSKRTDHMAAL-UHFFFAOYSA-N	294.370	3.159	30	40	CGEB	
O=C1Oc2ccccc2C(=O)/C1=C\c1c[nH]c2ccccc12	76041	QAAHPCIPFCTISV-NTEUORMPSA-N	289.290	3.353	30	40	CGEB	
O=C(/C=C\c1ccncc1)c1cc(Cl)ccc1O	13152295	OXGJWTBAFKSYOI-IWQZZHSRSA-N	259.692	3.337	30	40	CGEB	
CC(/C=N\Nc1ccc([N+](=O)[O-])cn1)=C\c1ccco1	15231318	PBCZICKLYLIAMC-ZNDFLSNFSA-N	272.264	3.084	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/N=C/c1ccc(Cl)cc1	3141365	YYGSHWACJURTKW-RQZCQDPDSA-N	283.718	3.115	30	40	CGEB	
C[C@@H](O/N=C/c1ccccc1)C(=O)NC1CCCCCC1	12910192	YNCRPOJDWRJRPJ-QFGUUYLXSA-N	288.391	3.265	30	40	CGEB	
Cc1noc([C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)n1	24990474	ODKYZDODYOSVET-SNVBAGLBSA-N	288.376	3.423	30	40	CGEB	
COc1ccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)cc1	11865203	AUDKNHPUQNWHBZ-DHDCSXOGSA-N	282.295	3.325	30	40	CGEB	biogenic
N#Cc1cccc(NC(=O)Cc2cccc3cccnc23)c1	40481130	CJTCYDSMWXFLAZ-UHFFFAOYSA-N	287.322	3.288	30	40	CGEB	
C#CCNC(=O)c1sccc1-c1ccc(C)cc1	32740754	MXARRWQWJKLYFQ-UHFFFAOYSA-N	255.342	3.087	30	40	CGEB	
Cc1ccc(C)c(NC(=O)[C@@H](C#N)Cc2cccnc2)c1	420106	RQBIKXDJAAJBEN-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
C#CCSc1nc(CCCCCCCC)n[nH]1	103528096	JUPCLTLZTGOQQY-UHFFFAOYSA-N	251.399	3.433	30	40	CGEB	
N#Cc1ccccc1NC(=O)Nc1cc(F)ccc1F	51354409	ZVGQGQFGZCGZEI-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
C=CCN/C(S)=N/N=C\C(C)=C\c1ccccc1	5009695	LSWPFDHVRAEICP-YPKRTGEASA-N	259.378	3.137	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@@H]1c1cccs1	14043558	DVUPYRHSWNUWRO-GFCCVEGCSA-N	255.346	3.356	30	40	CGEB	
C=C1CCC[C@]2(C)C[C@]3(OC)OC(=O)C(C)=C3C[C@@H]12	14452264	JYNGEEVMOBHTOS-MAZHCROVSA-N	262.349	3.359	30	40	CGEB	biogenic,in-vitro
N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1	5588838	IHWUVVZFGHTWIA-ZHZULCJRSA-N	284.750	3.122	30	40	CGEB	
NC(=S)N/N=C\c1cc2ccccc2c2ccccc12	33475032	LPJVCLBJYWWUQL-ZDLGFXPLSA-N	279.368	3.160	30	40	CGEB	
CCC(CC)S(=O)(=O)/N=C(\O)Cc1ccccc1C	73837518	ORQUOOGZWRYVHS-UHFFFAOYSA-N	283.393	3.012	30	40	CGEB	
Cn1ccc2c(C(=O)[C@@H](C#N)c3ccccn3)cccc21	98013020	GIFFPLLDFZQYJZ-AWEZNQCLSA-N	275.311	3.063	30	40	CGEB	
CC[C@H]1CCCCN1c1nn(-c2ccc(C)cc2)nc1C#N	256048227	RPXFVBALDANPFQ-AWEZNQCLSA-N	295.390	3.216	30	40	CGEB	
CC(=O)Nc1ccc(-c2noc(C3(C#N)CCCC3)n2)cc1	273631430	AEMQMEFJUWQFCL-UHFFFAOYSA-N	296.330	3.030	30	40	CGEB	
CC[C@@](C)(O)C#Cc1ccccc1OC(F)(F)F	95633909	QNRNBPFNCQQHIZ-GFCCVEGCSA-N	258.239	3.098	30	40	CGEB	
S=c1sc2c(n1-c1ccccc1)N=CN[C@@H]2S	5729323	VNNUNZJDZBXRHC-SNVBAGLBSA-N	279.415	3.460	30	40	CGEB	
N#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCC2	143330	IWGRJVXMCSARIO-UHFFFAOYSA-N	294.379	3.417	30	40	CGEB	
Cc1ccc(NC(=S)NCc2ccccc2)cc1C#N	114574	GLKKVAWXIXTKRF-UHFFFAOYSA-N	281.384	3.353	30	40	CGEB	
Cc1ccccc1C(=O)Oc1ccc(/C=N/O)cc1	20418439	SAIJDQDCCNSXRW-MHWRWJLKSA-N	255.273	3.022	30	40	CGEB	
O=C1C=C2c3cc(Cl)c(O)cc3C[C@]23CC[C@@H]1C3	100073004	ZIOXDCFIRHKCBM-ANRSDYALSA-N	260.720	3.354	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2ccc(N3CCCC3)cc2)n1	59104695	VGFZJCMOJJGRIY-LDADJPATSA-N	295.390	3.140	30	40	CGEB	
C=C1C(C)(C)[C@@]2(NC(=O)OC(C)(C)C)CC[C@@]1(C(=O)O)C2	103708252	WEWULZAHWQERJX-HZPDHXFCSA-N	295.379	3.101	30	40	CGEB	
CC(=O)Nc1sc(=S)c2c(c1C#N)CCCC2	1522198	ALPAJJUOLCKAKN-UHFFFAOYSA-N	264.375	3.186	30	40	CGEB	
O=C1C=CC(=O)C(c2ccc(Cl)c(Cl)c2)=C1	3162449	HYHPITZFKVCMLJ-UHFFFAOYSA-N	253.084	3.085	30	40	CGEB	
C=CCc1ccc(O)c(-c2cc(C=O)ccc2O)c1	14585161	KDWYPRNOEMXUNA-UHFFFAOYSA-N	254.285	3.306	30	40	CGEB	biogenic,in-vitro
N#CCN1CCC[C@H]1c1ccccc1C(F)(F)F	69537268	LZCZLTVJZNGFPX-LBPRGKRZSA-N	254.255	3.366	30	40	CGEB	
CCN(C(=O)[C@@H]1C[C@@H]1C)[C@@H](C)c1ccc(C#N)cc1	71868121	JWKQDTUMOGCFHO-SLEUVZQESA-N	256.349	3.124	30	40	CGEB	
N#CCCN(Cc1ccccc1)C[C@H](O)c1cccs1	89832595	MXQZVXVZWWMURW-HNNXBMFYSA-N	286.400	3.197	30	40	CGEB	
C=CCN(C(=O)c1ccnn1C)C1CCCCCCC1	225762858	SGPNBKUKJVEJNK-UHFFFAOYSA-N	275.396	3.161	30	40	CGEB	
Cc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1C	95096102	BGHIJNQNNRLBDI-NWDGAFQWSA-N	260.255	3.322	30	40	CGEB	
C=COCC(F)(F)C(F)(F)C(F)(F)C(F)F	111884214	LIXQMBUPLJAAOE-UHFFFAOYSA-N	258.108	3.318	30	40	CGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(CC#N)cc1	15030218	ORAHWLIQLCSUJU-GFCCVEGCSA-N	298.317	3.298	30	40	CGEB	
N#Cc1cc2ccccc2nc1N1C[C@@H]2CCC[C@H]2C1	148319816	NTHLMBHDUSVMAS-KBPBESRZSA-N	263.344	3.343	30	40	CGEB	
C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccc(N)cc1	288724	FYAPTQTVIUQTEA-XDHOZWIPSA-N	298.415	3.288	30	40	CGEB	
N#Cc1cc(-c2ccccc2)cn(Cc2ccccc2)c1=O	1391847	WSQOGCJYUBEXCP-UHFFFAOYSA-N	286.334	3.435	30	40	CGEB	
CCOc1ccc(Nc2ncc([N+](=O)[O-])cc2C#N)cc1	24990621	IAYBLNIHJRVRRL-UHFFFAOYSA-N	284.275	3.004	30	40	CGEB	
C=CCOC(=O)C[C@@H](OC(C)=O)[C@@H](CC)CC(C)C	1696919	VMIBHDKIGKKZOB-UONOGXRCSA-N	270.369	3.110	30	40	CGEB	
Cc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]	7380066	MJYGBCSEVLWWJZ-UHFFFAOYSA-N	278.271	3.390	30	40	CGEB	
N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1	71795747	OWDXJXAMXYNRAT-LSDHHAIUSA-N	280.302	3.440	30	40	CGEB	
CSC(=S)N/N=C(/c1ccccc1)c1ccccn1	6425101	UIILRWXOQVCBIG-SSZFMOIBSA-N	287.413	3.072	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccsc2)ccc1O	65607226	FHNASQJZMXCYIZ-DUXPYHPUSA-N	260.314	3.358	30	40	CGEB	
O=C(/C=C/c1ccsc1)c1ccc(-n2cncn2)cc1	8446863	CPSQYEOHYIEPGK-LZCJLJQNSA-N	281.340	3.225	30	40	CGEB	
CC(C)(C)CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1	17721511	MGSFTFDDCYWFCZ-JTQLQIEISA-N	255.321	3.175	30	40	CGEB	
CC(C)(C)Oc1c(N)cc(C#N)n1Cc1cccc(F)c1	225875589	HXLWIHINHVZEIB-UHFFFAOYSA-N	287.338	3.307	30	40	CGEB	
Cc1cc([C@H](OC[C@H]2CO2)C(F)(F)F)ccc1F	95095995	SGWPKHGZHGIVIQ-KOLCDFICSA-N	264.218	3.153	30	40	CGEB	
N#Cc1c(Cl)nc2c(c1-c1cccc(F)c1)COCC2	96511099	ZZAQQEQCORXTMS-UHFFFAOYSA-N	288.709	3.485	30	40	CGEB	
Cc1ccc(-c2nc(C(=O)N(C)[C@H](C)CC#N)cs2)o1	78421374	HGCCSBWYEOCYEB-SECBINFHSA-N	289.360	3.086	30	40	CGEB	
N#CCCSC(=S)c1cc2c([nH]1)CCCC2	5567198	UOOZBKOXHSMGOB-UHFFFAOYSA-N	250.392	3.216	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc(F)cc1	14467021	RZQJEUPJEFFIPS-LLVKDONJSA-N	285.274	3.070	30	40	CGEB	
CCOC1=C/C(=N/Nc2ccc([N+](=O)[O-])cc2)CCC1	17156039	OWHSVAANAHWCAK-FOWTUZBSSA-N	275.308	3.467	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1cccc(Cl)c1	8227431	PGKIAHNCCHEIJM-CXUHLZMHSA-N	274.711	3.094	30	40	CGEB	
S=C(NN=C1CCCCCC1)NC1CCCCC1	7013684	OKVXGGPJZOVYPT-UHFFFAOYSA-N	267.442	3.493	30	40	CGEB	
Cc1ccc(C(=O)OCCOc2ccc(C#N)cc2)s1	10647670	GWGDNJOPUJZXKV-UHFFFAOYSA-N	287.340	3.164	30	40	CGEB	
N#Cc1ccnc(N2CC3(CC(c4ccccc4)C3)C2)c1	1889114143	FAJZTBPENTZFOE-UHFFFAOYSA-N	275.355	3.337	30	40	CGEB	
N#Cc1ccc(CN2CCC(N3CCCCC3)CC2)cc1	40444265	PZADOKSVUOWYJK-UHFFFAOYSA-N	283.419	3.009	30	40	CGEB	
COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2C)cc1	353329	VFXFWVFAIITLSE-CAPFRKAQSA-N	293.326	3.178	30	40	CGEB	
C=CCN(Cc1ccc(C(N)=O)cc1)Cc1cccs1	53781693	ZAGDJWQLYDCFJD-UHFFFAOYSA-N	286.400	3.035	30	40	CGEB	
COc1ccccc1NC(=O)[C@@H](C#N)Cc1ccccc1	237171	BUSVBXZNFBVLBE-CQSZACIVSA-N	280.327	3.016	30	40	CGEB	
O/N=C(/C[n+]1csc2ccccc21)c1ccccc1	6568036	DMLCEPIVJGIKCI-SSZFMOIBSA-O	269.349	3.067	30	40	CGEB	
COc1ccc(CN2[C@H]3CCC[C@H]2CC(=NO)C3)cc1	100492426	YEIFPAICVRIARE-GJZGRUSLSA-N	274.364	3.042	30	40	CGEB	
CC[C@H](C)n1nc(OCc2cccc(C)c2)c(C#N)c1N	225833508	XQQMDILYZIILFT-LBPRGKRZSA-N	284.363	3.195	30	40	CGEB	
COc1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1	196754932	RRKMZUYCRQLYHV-UHFFFAOYSA-N	284.164	3.148	30	40	CGEB	
CCCc1ccc(C(=O)C2(C#N)CCOCC2)cc1	85395757	KRMCMLKKUUOHDO-UHFFFAOYSA-N	257.333	3.142	30	40	CGEB	
COc1cccc(-c2nc(C#N)c(N3CCC[C@H](C)C3)o2)c1	96346370	HMHMYXHRFKSGRF-LBPRGKRZSA-N	297.358	3.458	30	40	CGEB	
C=C(C)CN(CC)C(=O)N[C@H](CC)c1ccncc1	74438007	BMNOSMKRRSFHMO-CQSZACIVSA-N	261.369	3.140	30	40	CGEB	
O/N=C1\CCC=CCC[C@H]1N1CCc2ccccc2C1	17950678	IDRGZRXXYGNFDO-OYQUBQDESA-N	270.376	3.374	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1	14849696	RIOAUFQKAVGSFP-UHFFFAOYSA-N	285.368	3.086	30	40	CGEB	
C#Cc1cccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)c1	54275665	RFTWYYJCONDJAX-QGZVFWFLSA-N	290.322	3.124	30	40	CGEB	
N#Cc1c(N)n(C2CCCC2)c2nc3ccccc3nc12	143592	LNAYOBFHPKEKKV-UHFFFAOYSA-N	277.331	3.153	30	40	CGEB	
O=C(O)c1ccccc1/C=N/Nc1ccc(F)cc1F	4863879	XCUSRJXBUUSEGN-CAOOACKPSA-N	276.242	3.109	30	40	CGEB	
COc1ccccc1NC(=O)[C@@H](C#N)Cc1ccc(C)cc1	237181	VGQVGDRDKFPINC-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
C=CCNCc1cc(Cl)c(OC)c(OCC)c1	8253655	BYZRUAHHHDRSJP-UHFFFAOYSA-N	255.745	3.023	30	40	CGEB	
C=CCOc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1	8499049	GITRVMYJITUSII-BJJXKVORSA-N	271.360	3.170	30	40	CGEB	
COc1ccc(OC)c([C@@H](C)NCc2ccc(C#N)cc2)c1	52712202	IWHOHDXGLXYAFY-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccnc1)C2	27587673	IKRUBPBKVSGHEF-MLGOLLRUSA-N	256.349	3.403	30	40	CGEB	
C[C@H]1C[C@H](C)CC[C@@H]1COC(=O)C[N+]1(C)CCCCC1	12556040	DPGGKDIWMDCOAY-OWCLPIDISA-N	282.448	3.232	30	40	CGEB	
N#Cc1ccsc1NC(=O)CSC1CCCC1	7655775	JOXNZNILRCBBQM-UHFFFAOYSA-N	266.391	3.234	30	40	CGEB	
CCOC(=O)c1cccc(OCc2ccc(C#N)cc2)c1	12756804	QEEONCDMDVROGE-UHFFFAOYSA-N	281.311	3.314	30	40	CGEB	
Cc1cc(C)n(C[C@@H]2CCCN2Cc2ccc(C#N)cc2)n1	70003719	NENFLKROVMZOJI-SFHVURJKSA-N	294.402	3.036	30	40	CGEB	
CCCCC/C(=N/Nc1nc(C)nc(N)n1)c1ccccc1	18192051	YNYKMUZHFVIHCS-STZFKDTASA-N	298.394	3.159	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N1CCC[C@H](C)C1	69615918	RDXKZJIYZNDTTC-NSHDSACASA-N	257.337	3.131	30	40	CGEB	
CC1CCC(N(C)c2ccc([N+](=O)[O-])cc2C#N)CC1	7187527	ZAGDGAVJENQNLK-UHFFFAOYSA-N	273.336	3.481	30	40	CGEB	
CCOc1cc(C#N)ccc1OC(=O)c1ccccc1OC	9077022	WOJGFDUZHJRNLT-UHFFFAOYSA-N	297.310	3.185	30	40	CGEB	
N#Cc1ccnc(SCCSc2cc(C#N)ccn2)c1	95978036	AKBRGZABOFFWFK-UHFFFAOYSA-N	298.396	3.104	30	40	CGEB	
CC[C@H](CC#N)NCc1ccc(Br)s1	38018719	IWDKFDKCGNIPLI-MRVPVSSYSA-N	273.199	3.292	30	40	CGEB	
COc1ccc(Br)cc1OCCCC#N	95738552	UCRJKRMKMYJOIS-UHFFFAOYSA-N	270.126	3.140	30	40	CGEB	
O=C1/C(=C\c2ccc(OC(F)F)cc2)Cn2cccc21	96941981	IPJFVLBRDLRGCC-FLIBITNWSA-N	275.254	3.369	30	40	CGEB	
COC(=O)c1ccccc1/N=N/Nc1ccccc1C#N	17064551	CHQGZGYZJJFRAM-UHFFFAOYSA-N	280.287	3.456	30	40	CGEB	
C=C(C(=O)O)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1	14513397	NIQIMYXBAQAIAT-IINYFYTJSA-N	250.338	3.359	30	40	CGEB	biogenic,in-vitro
CCN(Cc1cccc(F)c1)C(=O)c1cccc(C#N)c1	7271997	DPIXHCSTYVDNTA-UHFFFAOYSA-N	282.318	3.360	30	40	CGEB	
Cc1ccc(C[C@H](C#N)Sc2nnc(C)s2)cc1	40462464	YRGYUIQWMORGTI-GFCCVEGCSA-N	275.402	3.382	30	40	CGEB	
C[C@H](CC(=O)NC1(C#N)CC1)c1ccccc1C(F)(F)F	96423746	KNEBKLYWAMCFAO-SNVBAGLBSA-N	296.292	3.371	30	40	CGEB	
Oc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1	59138222	HRBZLEZOIWPJFH-LFIBNONCSA-N	256.305	3.336	30	40	CGEB	
C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21	5023428	ODLUVKIDPKHFKE-ZIAGYGMSSA-N	295.386	3.302	30	40	CGEB	
N#Cc1cccc(OCc2nnc(-c3cccs3)o2)c1	49890008	PDZBHXIIVLBBMO-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
C[C@@H](Oc1cccc(C#N)c1)C(=O)NCC1CCCCC1	6401489	OOEKUFSKDQLMAL-CYBMUJFWSA-N	286.375	3.022	30	40	CGEB	
CC[C@H](C#N)NC(=O)CCc1ccc2ccccc2c1	69452659	IYUKHTWZNQOHGR-MRXNPFEDSA-N	266.344	3.191	30	40	CGEB	
C=CCSc1nnc(NC(=O)Cc2cccs2)s1	6705171	ONNGIGNGKFBEMS-UHFFFAOYSA-N	297.430	3.059	30	40	CGEB	
N#Cc1ccc(NCCCOC[C@H]2CCOC2)cc1Cl	77229498	IARDTHZTXUMERR-GFCCVEGCSA-N	294.782	3.067	30	40	CGEB	
C#CCOC(=O)COc1cccc(Oc2ccccc2)c1	216732411	WSEZXFRRNHLMSA-UHFFFAOYSA-N	282.295	3.034	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Oc1ccc(C)cc1	225880857	WJERFEQQBLOMEA-UHFFFAOYSA-N	285.347	3.079	30	40	CGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2N2CCCCC2)cc1	225865360	KIFDZMMZVPPXHJ-UHFFFAOYSA-N	294.402	3.289	30	40	CGEB	
CCOc1cc(/C=N/c2ccccc2C(=O)O)ccc1O	100285	MDZKZMBPCPQDFR-LICLKQGHSA-N	285.299	3.240	30	40	CGEB	
N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	107588523	BDSOOZIUQGDMFS-SDDRHHMPSA-N	288.313	3.117	30	40	CGEB	
Oc1ccccc1/C=N\N=C\c1ccccc1Cl	16919549	ICABSMKUDLEVCA-IPPJXQLGSA-N	258.708	3.499	30	40	CGEB	
O=C(/C=C\c1ccccc1)c1c[nH]c2ccccc2c1=O	17323719	DCVGTFPDLUPFRQ-KHPPLWFESA-N	275.307	3.424	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1O	8322719	NCKRXLJBOCONNK-SOFGYWHQSA-N	299.282	3.205	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C/c2cccc(Cl)c2)C1=O	5496551	VRBCOULYZCWXKK-XYOKQWHBSA-N	292.718	3.117	30	40	CGEB	
CC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O	245239121	FNLMDINMPUBPBS-HOVHNCDUSA-N	250.338	3.049	30	40	CGEB	
C[C@H]1CCc2c(sc3ncnc(N(C)CCC#N)c23)C1	3255097	MZSQUZJJFUQGRH-JTQLQIEISA-N	286.404	3.166	30	40	CGEB	
CC(=O)c1ccc(Oc2cccc(C#N)c2)c([N+](=O)[O-])c1	8063137	MJWXVJUPHAIDOL-UHFFFAOYSA-N	282.255	3.461	30	40	CGEB	
COc1ccccc1[C@H]1CCCCC[C@@H]1OS(C)(=O)=O	1715745	ADWCXNMCSDTNKD-HIFRSBDPSA-N	298.404	3.088	30	40	CGEB	
Cn1c(CNc2ccccn2)c(C#N)c2ccccc21	371506	ZNRUIOSCWNOSSD-UHFFFAOYSA-N	262.316	3.057	30	40	CGEB	
COc1cc(/C=N/c2ccccc2)cc(OC)c1O	436516	ICDSDYLTPWWJTQ-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
CC(C)(C)C1CCC(=NNc2ccc3nncn3n2)CC1	548550	MAPYQFCNEQJPBB-UHFFFAOYSA-N	286.383	3.129	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)C(=O)CC(C)(C)C)c1	103504037	IWVYAKBTNFPMBA-CYBMUJFWSA-N	272.348	3.079	30	40	CGEB	
O=C1C=C(Nc2ccccc2)C(=O)C=C1Nc1ccccc1	100487163	GETDOINCEIMJDH-UHFFFAOYSA-N	290.322	3.130	30	40	CGEB	
CN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1	25062350	OZYOAZPGRQRMHJ-UHFFFAOYSA-N	293.351	3.445	30	40	CGEB	
C[C@H](C#N)OC(=O)c1sccc1-c1ccccc1	39607269	QUNNCEDRCKDKEM-SNVBAGLBSA-N	257.314	3.484	30	40	CGEB	
CN(/N=C/c1ccccc1)c1c(Cl)c(Cl)nn1C	5219034	UJCOPKUCUTXJOE-OVCLIPMQSA-N	283.162	3.197	30	40	CGEB	
Cn1c([C@@H](C#N)C(=O)C2CCCCC2)nc2ccccc21	6397216	ZFMRCDMIJSRRFC-ZDUSSCGKSA-N	281.359	3.330	30	40	CGEB	
CC1(C)CC(=O)C([C@@H]2OC(=O)c3ccccc32)=C(O)C1	6661558	FPKJTAHGXYLASC-CQSZACIVSA-N	272.300	3.099	30	40	CGEB	
Oc1ccc(/C=N/Nc2cccc(Cl)c2)c(O)c1	5699428	NHBZWVPRLMYCJX-OVCLIPMQSA-N	262.696	3.197	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1	14777824	MOESXQFGHNEYAH-RUDMXATFSA-N	270.284	3.003	30	40	CGEB	biogenic
CC(C)C/C(N)=N/OCc1cc(-c2ccccc2)on1	67711884	KHQIYVNCYWKFQQ-UHFFFAOYSA-N	273.336	3.177	30	40	CGEB	
C=CCNC(=O)[C@H](C)S[C@@H](C)c1ccc(F)cc1	74313659	RIJLVOAOUNLBCS-QWRGUYRKSA-N	267.369	3.311	30	40	CGEB	
CC[C@H](C)n1nc(OCc2ccc(C)cc2)c(C#N)c1N	225833553	YQCVEFXSMVISKV-LBPRGKRZSA-N	284.363	3.195	30	40	CGEB	
N#CCCCCN[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1	192064437	JAOIRVKWUHAWEU-HUUCEWRRSA-N	278.783	3.453	30	40	CGEB	
CN(C[C@@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1	48950188	AUPYDRVCMUIXFE-LBPRGKRZSA-N	284.281	3.192	30	40	CGEB	
Cc1nc2ccc(N/C(S)=N/C(C)C)cc2nc1C	13478422	CXAMYPBJFXANPO-UHFFFAOYSA-N	274.393	3.353	30	40	CGEB	
Cc1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(C)c1	17368387	RTORSCOTAOARSG-UHFFFAOYSA-N	294.354	3.387	30	40	CGEB	
N#Cc1ccc(N2CCC(Oc3nccs3)CC2)cc1	2086968331	BPZFZPOJCJWMFL-UHFFFAOYSA-N	285.372	3.063	30	40	CGEB	
CSc1nsc(N/N=C/c2ccccc2)c1C#N	4474863	YNXXZBNTXUOQST-RIYZIHGNSA-N	274.374	3.183	30	40	CGEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1O	100003645	JGBGHGLUVZWQBU-XNTDXEJSSA-N	271.276	3.137	30	40	CGEB	
C=CCNC(=O)c1ccccc1OCCOc1ccccc1	8158247	KNLSTYSLGLOZHK-UHFFFAOYSA-N	297.354	3.060	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1cc(Cl)ccc1O2	100490040	PAYMEGDAJMOEKT-AWEZNQCLSA-N	293.706	3.133	30	40	CGEB	
N#C/C(=N\Nc1ccc(F)cc1)c1nc2ccccc2[nH]1	5072676	CNAILFUJJDURFT-KGENOOAVSA-N	279.278	3.042	30	40	CGEB	
CC[C@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	6122087	KBENPGJWYVVCKQ-VIFPVBQESA-N	274.389	3.483	30	40	CGEB	
N#Cc1ccc(-c2nc(-c3cc4ccccc4o3)no2)nc1	88338065	MUAAGJOIXFSHHW-UHFFFAOYSA-N	288.266	3.416	30	40	CGEB	
C/C(=N\NC(=S)N/N=C(\C)C(C)(C)C)C(C)(C)C	34746182	FAFIDEKLSULXCI-AOEKMSOUSA-N	270.446	3.295	30	40	CGEB	
CCc1ccc(C(=O)C2=C(C)N3CCN=C3S2)cc1	41104963	CJUKGNJAWTVXDT-UHFFFAOYSA-N	272.373	3.082	30	40	CGEB	
Cc1ccc(C(=O)O[C@H](C)c2ccc(C#N)cc2)cn1	96451151	BECUJXFEXQJTLP-GFCCVEGCSA-N	266.300	3.180	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1ccccc1OC(F)(F)F	95633911	VVZSCNWRBNPRLS-LLVKDONJSA-N	288.265	3.336	30	40	CGEB	
Cn1ncc2c1CCC/C2=N/Nc1nc2ccccc2s1	43906870	MNCJTTHRFUGFDR-WQRHYEAKSA-N	297.387	3.182	30	40	CGEB	
CCc1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1	60625035	HSCVGTTZJSTGQP-UHFFFAOYSA-N	293.370	3.200	30	40	CGEB	
Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12	1360204	LLSUIXKMOQBNQY-UHFFFAOYSA-N	251.333	3.324	30	40	CGEB	
Cc1cccc(C(=O)/C=C/Sc2ncccn2)c1	2385039	QCCWYIHMSGSXBL-RMKNXTFCSA-N	256.330	3.274	30	40	CGEB	
COc1cccc(C/C(=N\O)c2cccc(OC)c2)c1	16970765	GINLADCUPXZLCY-WUKNDPDISA-N	271.316	3.125	30	40	CGEB	
N#Cc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1F	575243246	ZKHABWSQEPWNCU-UHFFFAOYSA-N	267.128	3.078	30	40	CGEB	
C=C1CCC=C(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]1O	2332242479	WGXLZHGDRALBOP-KGLIPLIRSA-N	250.338	3.071	30	40	CGEB	
CCn1nccc1C(=O)/C=C/c1ccc(OC(F)F)cc1	6490105	ICXGXBMNJMGCKM-VMPITWQZSA-N	292.285	3.401	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C/NC(=O)c1ccccc1	100364446	CCVJNEICICWCDO-FIPQFRNDSA-N	283.371	3.326	30	40	CGEB	
C=CC/N=C1\NN=C(C23CC4CC(CC(C4)C2)C3)CS1	53603573	AVVVPEOBQQMGHE-UHFFFAOYSA-N	289.448	3.437	30	40	CGEB	
CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1	2766485	KUFKONXSKUORQN-BDAKNGLRSA-N	272.274	3.088	30	40	CGEB	
N#Cc1coc2ccc(OCc3ccccc3)cc2c1=O	36150097	HTFZRVCQCQZVHF-UHFFFAOYSA-N	277.279	3.244	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1	3340391	AURHMYMMVWPXHT-QGZVFWFLSA-N	276.339	3.366	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1O	13395701	SHLBEFQZTCGKJE-BGARDKSCSA-N	293.326	3.133	30	40	CGEB	
C/C(=N\NC(N)N)C1CCCCCCCCCCC1	19325902	RBVYHTBVQRSLOA-QGOAFFKASA-N	268.449	3.074	30	40	CGEB	
N#Cc1ccc(OCc2ccc([N+](=O)[O-])c(F)c2)cc1	94773950	NUHMFJGJPWYDPS-UHFFFAOYSA-N	272.235	3.185	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867315	BGAQGTBELNYSOL-FRRDWIJNSA-N	274.412	3.395	30	40	CGEB	
CCc1cc(Br)c2c(c1)N/C(=C/C(C)=O)O2	40545314	SKMXINHAMQHVKY-WCIBSUBMSA-N	282.137	3.246	30	40	CGEB	
C#CCOc1cccc(Br)c1Br	98175231	HVIUGUSMGYQAGW-UHFFFAOYSA-N	289.954	3.224	30	40	CGEB	
N#Cc1ccccc1OCc1cnc2ccccc2n1	16449177	PJHUYSHQQCOVQK-UHFFFAOYSA-N	261.284	3.080	30	40	CGEB	
C#CCN(C)Cc1ccc2c(c1-c1ccccc1)OCO2	39128146	BSJPGJSBMQKNCJ-UHFFFAOYSA-N	279.339	3.147	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	5046197	JBZMSSXBOYDOIV-MJBXVCDLSA-N	280.389	3.137	30	40	CGEB	
CN1/C(=C\C(=O)C(F)(F)F)C(C)(C)c2ccccc21	13477813	SQGPHBFGBLNDIZ-FLIBITNWSA-N	269.266	3.429	30	40	CGEB	
Cc1cccc[n+]1CC(=O)c1ccc2ccccc2c1	1667294	IWYBVNXHMOAOTI-UHFFFAOYSA-N	262.332	3.319	30	40	CGEB	
C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1	4979389	SEPOCCIMMIKSQQ-RVDMUPIBSA-N	255.277	3.431	30	40	CGEB	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)o1	55175268	BNQHWJMEPNDQLW-UHFFFAOYSA-N	276.295	3.482	30	40	CGEB	
CCCCCCCCCCC[C@@H](O)S(=O)(=O)O	104256315	RVKLXMNYCBBYDL-LBPRGKRZSA-N	266.403	3.114	30	40	CGEB	
C[C@@H](Oc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1	2646776	XQTXOAUKMYZFEV-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1	53157997	GMUGZOFJJLBNDR-UHFFFAOYSA-N	288.709	3.281	30	40	CGEB	
FC(F)Oc1ccc(/C=N/NC2=NCCCCC2)cc1	3164448	HCCGTTVKTRDMFJ-VCHYOVAHSA-N	281.306	3.184	30	40	CGEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1C	226094627	LOJLMMCVDLTNLR-UHFFFAOYSA-N	280.327	3.322	30	40	CGEB	
C=C(Cc1ccc(Br)cc1)C(=O)OCC	85221475	SIJOZPIKQOUCSZ-UHFFFAOYSA-N	269.138	3.111	30	40	CGEB	
C=CC(=O)C#CC#CC[C@@H]1O[C@@H]1CCCCCCC	86035365	WIONCQLWGYLTME-SJORKVTESA-N	258.361	3.266	30	40	CGEB	endogenous,in-man
CC(C)(C)n1cc(C#N)cc1NC(=O)OCC(F)(F)F	47844078	MTYWJIOBYGTZID-UHFFFAOYSA-N	289.257	3.226	30	40	CGEB	in-vitro
N#C[C@@H](C(=O)C(F)(F)F)c1ccc(Br)cc1	36930691	QDPGFJNPGSEFBX-MRVPVSSYSA-N	292.054	3.188	30	40	CGEB	
O=S(O)/C(=N\c1ccccc1)Nc1ccccc1	1757621	LCRSTTZKQRWKER-UHFFFAOYSA-N	260.318	3.008	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)c(C)c1	3445494	RFLNWXJYGRXSEG-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
N#C[C@H](C(=O)C1CC1)c1ccccc1Br	55333521	XZRAXDSKVYGIBO-JTQLQIEISA-N	264.122	3.035	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1	24974791	AMRCEGYGTOUUJU-UHFFFAOYSA-N	294.339	3.262	30	40	CGEB	
CCOP(=O)(OCC)O/N=C(\C#N)c1ccccc1	1719933	LSUIQEGRPQBHDW-WYMLVPIESA-N	282.236	3.112	30	40	CGEB	
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12	4871861	NNWFDORZRKRZBL-CXUHLZMHSA-N	296.286	3.490	30	40	CGEB	
O=C1C=C/C(=N/c2cccc3c2-c2ccccc2C3=O)O1	104261284	YIXQWJMOKHDQRO-JXAWBTAJSA-N	275.263	3.041	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccccc2C)SC1=S	12625399	FIDNHFJJMAKDOP-XFXZXTDPSA-N	275.398	3.382	30	40	CGEB	
NC(=O)Cn1cc(/C=N/c2ccc(F)cc2)c2ccccc21	409385999	PPLHTQGBKRZPEB-AWQFTUOYSA-N	295.317	3.016	30	40	CGEB	
C=CCN1C(=O)N/C(=C/c2ccc(Cl)cc2Cl)C1=O	409124139	GXORQGMTPXZWGI-IZZDOVSWSA-N	297.141	3.072	30	40	CGEB	
CCOc1cc(/C=N/O)ccc1OCc1ccccc1	18251316	TVVQTPSJGOWDKY-GZTJUZNOSA-N	271.316	3.472	30	40	CGEB	
Cc1nc(-c2ccccc2C)n(C[C@@H](C#N)CCC#N)n1	95974830	ZTPARCFHJUHUSW-CQSZACIVSA-N	279.347	3.006	30	40	CGEB	
C=CCN1CCC(N[C@@H]2CCSc3ccccc32)CC1	89893979	NYOMYSMXPJLXEL-MRXNPFEDSA-N	288.460	3.464	30	40	CGEB	
Cc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1	408669930	XPLFQLYVNHXMMB-GZTJUZNOSA-N	264.332	3.328	30	40	CGEB	
N#CCCN(CCC(F)(F)F)C(=O)[C@H]1C[C@H]2CC[C@H]1C2	101574933	BDSOOZIUQGDMFS-SRVKXCTJSA-N	288.313	3.117	30	40	CGEB	
Cc1nc2ccccc2nc1COc1cccc(/C=N/O)c1	16265437	MHTKLBLMXWVHAD-VCHYOVAHSA-N	293.326	3.325	30	40	CGEB	
CC1(C)CC(/N=C/c2ccccc2O)CC(C)(C)N1O	17046981	VQAWNNNMWXYQLZ-GZTJUZNOSA-N	276.380	3.222	30	40	CGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1	5552340	LRHFKUWRZXFEKH-RAXLEYEMSA-N	289.356	3.308	30	40	CGEB	
O=C1C=CC(=O)C(c2ccc(OCc3ccccc3)cc2)=C1	367559	PUSULFBNGHQGSK-UHFFFAOYSA-N	290.318	3.357	30	40	CGEB	
CC(=O)Nc1nc(C2CC2)cc(-c2ccccc2)c1C#N	28112	ZVCLOLPSCDOOPA-UHFFFAOYSA-N	277.327	3.456	30	40	CGEB	
O=S1O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1	319940	QFXSAPIDISAYKZ-KBPBESRZSA-N	260.314	3.095	30	40	CGEB	
Cc1cc(C)cc(N/N=C2/C(=O)Nc3ccccc32)c1	8513965	WDGAIHYCBABRHB-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
CCOc1ccc(/N=C/c2ccccc2O)c(O)c1	104108998	MNVNECJKPOFXJJ-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
C[C@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1	13144938	OHYPINZNCXMQFI-XPAGJJBOSA-N	299.399	3.117	30	40	CGEB	
CCOC(=O)Cc1csc(N/N=C\[C@H]2CC=CCC2)n1	4482789	QUIXDZPIYWEBIU-GPILYODUSA-N	293.392	3.003	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccc(C)s2)C(=O)N1CC	408932847	ZXHZWMOJDYVVST-ZOBWXTBZSA-N	280.418	3.369	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)N[C@@H](C1CCCC1)C(F)(F)F	127915443	MVVGSPVJDCYFMQ-KOLCDFICSA-N	291.317	3.051	30	40	CGEB	
C=CCNC(=O)[C@H](C)Nc1cccc(OC2CCCC2)c1	36394176	WUNYUTLMIFTHBD-ZDUSSCGKSA-N	288.391	3.111	30	40	CGEB	
CCOC(=O)c1sc(C2CCCC2)c(C#N)c1N	225850120	ZGVLTTPZSOAHJR-UHFFFAOYSA-N	264.350	3.036	30	40	CGEB	
CCc1ccc(N/N=C2\C(=O)Nc3ccc(C)cc32)cc1	223723463	BHIXLDXHEVGEFG-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
CCn1ccc2cc(NC(=O)C(C)(C)C#N)ccc21	95957808	QTLSSNOMEZQBIY-UHFFFAOYSA-N	255.321	3.149	30	40	CGEB	
Cc1cccc(/C=N\Nc2ccc3ccccc3n2)n1	17127117	CYPQKQRCSQPCCC-BOPFTXTBSA-N	262.316	3.384	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1F	12981240	GDZGKWDFJJNMTJ-UHFFFAOYSA-N	268.291	3.453	30	40	CGEB	
Oc1cccc(/C=N\Nc2nc3c(s2)CCCC3)c1	31854645	LVVHCUDDXAVMOP-DHDCSXOGSA-N	273.361	3.174	30	40	CGEB	
Cc1nnc(NCCCc2ccccc2)c(C#N)c1C	24052823	SUIIKYKQYNGPRM-UHFFFAOYSA-N	266.348	3.010	30	40	CGEB	
Cc1cc(C(=O)CC#N)c(C)n1-c1ccccc1F	3193518	GNNICPYNVXYZPH-UHFFFAOYSA-N	256.280	3.330	30	40	CGEB	
N#Cc1c(F)cccc1N1CCc2ccccc2C1	7902625	PCBQJXSOHYLJAM-UHFFFAOYSA-N	252.292	3.260	30	40	CGEB	
CCc1cccc(C)c1NC(=O)COc1cccc(C#N)c1	3339412	LUMQWVAIMOVDEL-UHFFFAOYSA-N	294.354	3.447	30	40	CGEB	
COc1cccc(C(=O)/C=C/Nc2ccccc2C(=O)O)c1	409184717	ZORSPEYJTCFDIG-MDZDMXLPSA-N	297.310	3.202	30	40	CGEB	
COc1ccc(C(C)=O)cc1COc1ccccc1C#N	3618317	CGIQXEMXAWJTQN-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
Cc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1Cl	69518372	ILLFWMYCFVKGPE-UHFFFAOYSA-N	262.740	3.167	30	40	CGEB	
COc1nc2c(c(C#N)c1C#N)CCC/C2=C\c1ccco1	66089448	BNVGBGAKXFODAR-DHZHZOJOSA-N	291.310	3.303	30	40	CGEB	
C[C@H](C#N)Sc1nnc([C@@H](C)Oc2ccccc2F)o1	4938049	QRNZISFZRXXFEK-RKDXNWHRSA-N	293.323	3.353	30	40	CGEB	
C=CCNC(=O)c1ccc(COc2ccc(F)cc2F)o1	28231338	SIRAHFIQIFNEQE-UHFFFAOYSA-N	293.269	3.053	30	40	CGEB	
COc1cc(C#N)ccc1CS[C@H](C)c1nc(C)no1	95980748	BUIUISSDALXFSQ-SECBINFHSA-N	289.360	3.253	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)N[C@H]1CCCC[C@H]1C	408710098	OPOQUTVKMOPVGY-CABCVRRESA-N	296.455	3.158	30	40	CGEB	
COCCc1ccc(C#N)n1Cc1ccc(Cl)cc1	226030974	VPAWIGFAVIWPLJ-UHFFFAOYSA-N	274.751	3.250	30	40	CGEB	
Cc1ccc(Oc2c(N)cc(C#N)n2C[C@@H]2CCCO2)cc1	225880525	MEIPWBXNLUOWHH-HNNXBMFYSA-N	297.358	3.222	30	40	CGEB	
CCCCCn1nc(Cc2ccccc2F)c(C#N)c1N	225836155	MXKGASTYMCHLLR-UHFFFAOYSA-N	286.354	3.257	30	40	CGEB	
CO[C@]1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	223409925	RNPYPGGACUCIKV-CQSZACIVSA-N	252.163	3.133	30	40	CGEB	
CN(C)/C=C\C(=O)/C=C\c1c(F)cccc1Cl	32252422	IBHIVQJKOJIYEH-JPDBVBESSA-N	253.704	3.137	30	40	CGEB	
CC1=C/C(=N\OC(=O)c2ccc(Cl)cc2)C(C)=CC1=O	5232150	COWPRKHNHVLYGV-GHRIWEEISA-N	289.718	3.328	30	40	CGEB	
C[C@]12CCCC(=O)[C@@H]1CC/C(=C/c1ccco1)C2=O	16956439	GOUKRNDHUMHFTR-LNCSJBFCSA-N	258.317	3.401	30	40	CGEB	
O/N=C1/C[C@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1	5395539	KMELCHREZIDTNB-ALKBOGDGSA-N	259.349	3.305	30	40	CGEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc[nH]1	8155976	QUKUCZPDXJKYDN-REZTVBANSA-N	298.224	3.388	30	40	CGEB	
Cc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)c1	102782197	NEDWMQAPECPOTG-MRXNPFEDSA-N	292.338	3.265	30	40	CGEB	
N#CCOc1cccc(NC(=O)NCc2ccc(F)cc2)c1	48516921	SMBYWLGNDLABMJ-UHFFFAOYSA-N	299.305	3.050	30	40	CGEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1ccccc1	8488815	BGDMNMQAQLUTJG-LBPRGKRZSA-N	281.311	3.217	30	40	CGEB	
Cc1cc(N2CCCCC2)nc(NCc2ccco2)c1C#N	71282524	WVHLOISLBXNOHV-UHFFFAOYSA-N	296.374	3.457	30	40	CGEB	
COc1ccccc1/C=N/N1C(=O)C[C@@H]1c1ccccc1	15921917	YPMMKAXSGUGCPQ-GYZOOYGHSA-N	280.327	3.003	30	40	CGEB	
N#Cc1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1	68741242	GRTARDSTFJOCMA-UHFFFAOYSA-N	292.338	3.064	30	40	CGEB	
Cc1ccccc1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1	71853463	ZCTKUMGHZHOMML-QGZVFWFLSA-N	290.366	3.496	30	40	CGEB	
CNC(=O)c1cc(Cl)ccc1NCc1ccccc1C#N	79159791	NLHUARORTLVYFJ-UHFFFAOYSA-N	299.761	3.183	30	40	CGEB	
C=CCOc1cccc(NS(=O)(=O)c2ccccc2)c1	48961907	KNNAKMHSMZMJSF-UHFFFAOYSA-N	289.356	3.052	30	40	CGEB	
CCc1ccc(N/N=C2\C(=O)Nc3c(F)cccc32)cc1	223759880	BUXSJPPRAPVYJZ-UHFFFAOYSA-N	283.306	3.156	30	40	CGEB	
Cc1nc(N)sc1-c1ccnc(C2(C#N)CCC2)c1	95629720	XGWFDHYDWJJUBB-UHFFFAOYSA-N	270.361	3.041	30	40	CGEB	
Sc1nnc(-c2ccccc2)n1N=Cc1ccccc1	253616952	DFCISOWMWAKUDC-UHFFFAOYSA-N	280.356	3.116	30	40	CGEB	
COc1ccc(OC)c(/C=N/OCc2ccccc2C#N)c1	15554664	YUICRMAAYOXOIT-YBFXNURJSA-N	296.326	3.126	30	40	CGEB	
CN(C)/C=N/c1c2c(nc3ccccc13)CCCC2	18143082	JJBUZCHGNWYIGM-GZTJUZNOSA-N	253.349	3.335	30	40	CGEB	
COc1ccccc1/C=C1\Oc2cc(C)cc(O)c2C1=O	11865201	FLMBIEKBHUOUKA-DHDCSXOGSA-N	282.295	3.325	30	40	CGEB	biogenic
CCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1	50452138	CTEJIKZVEBLLHU-FOWTUZBSSA-N	293.322	3.430	30	40	CGEB	
Cc1ccc([C@H](O)C#C[C@@H](O)c2ccc(C)cc2)cc1	1561816	CZSRHXNXONGJNI-QZTJIDSGSA-N	266.340	3.074	30	40	CGEB	
Cc1ccc(F)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1	100642464	FAMAQJQDPJEREO-XFXZXTDPSA-N	297.285	3.232	30	40	CGEB	
Cc1cccc(C(=O)OCc2cccc(C#N)c2)c1[N+](=O)[O-]	11322092	NHCILYCACOLLCG-UHFFFAOYSA-N	296.282	3.132	30	40	CGEB	
N#Cc1c(/N=C/c2cccnc2)sc2c1CCC2	267688	DSSCHOVIVSIBFK-RQZCQDPDSA-N	253.330	3.254	30	40	CGEB	
CCn1c(C)nnc1S[C@@H](C#N)Cc1ccc(C)cc1	102207267	VWJNSKAYJKIHOB-CQSZACIVSA-N	286.404	3.142	30	40	CGEB	
CCn1c(C)nnc1S[C@H](C#N)Cc1ccc(C)cc1	102207265	VWJNSKAYJKIHOB-AWEZNQCLSA-N	286.404	3.142	30	40	CGEB	
COc1ccc(OC)c([C@@H](C)NCc2ccccc2C#N)c1	32836293	FQFJRIKPLZVGPR-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
C/C(=N\c1ccccc1)c1c(O)c2ccccc2n(C)c1=O	100362651	BZQZMPIQNBAWET-XDHOZWIPSA-N	292.338	3.385	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1C	408707689	QNZWCTVHQLEIJK-UHFFFAOYSA-N	294.370	3.159	30	40	CGEB	
CO[C@@](C)(C(=O)Nc1ccc(CC#N)cc1)c1ccccc1	69809473	FJLHQBOJGRJZLB-GOSISDBHSA-N	294.354	3.253	30	40	CGEB	
N#Cc1cc(N[C@@H](CO)c2ccco2)ccc1C(F)(F)F	95944329	HMNBRDKYCDXSNL-LBPRGKRZSA-N	296.248	3.316	30	40	CGEB	
CCOc1cc2c(cc1/C=N\Nc1ccccc1)OCO2	409100651	VYFNWESLBMXUNG-YVLHZVERSA-N	284.315	3.260	30	40	CGEB	
Cc1cccc(N/N=C2\C(=O)Nc3ccc(C)cc32)c1	223722892	PWGGBCDBXWMMFS-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
CCCCCn1c(C#N)cc(N)c1OCCC(C)(C)OC	225878044	ZVAVLOBQHSHMEA-UHFFFAOYSA-N	293.411	3.326	30	40	CGEB	
CC1=CCC[C@H](C)[C@@H]1CN(CCC#N)C[C@H]1CCOC1	252539505	ODFYCODYORYLRZ-GVDBMIGSSA-N	276.424	3.231	30	40	CGEB	
CCc1nc(SCC#N)c(C#N)c2c1CCCC2	5333628	GEUXJISNYWOKFB-UHFFFAOYSA-N	257.362	3.010	30	40	CGEB	
COc1ccc(/C=N/Nc2nc(C)nc3ccccc23)cc1	12981321	BDDXRYSKNBOLDS-WOJGMQOQSA-N	292.342	3.393	30	40	CGEB	
Cc1ccc2nc(Sc3ccccc3)c(C#N)c(=O)n2c1	37881	ZQOGAHFROBUZDE-UHFFFAOYSA-N	293.351	3.026	30	40	CGEB	
CCCCCCSc1nc(N)c(C#N)cc1C#N	18240926	ORIUILDMEDMGMQ-UHFFFAOYSA-N	260.366	3.080	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1ccc(Cl)cc1	297930	JQSCDDUJHQFWEU-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
CCCOC1=C(Br)C(=O)c2ccccc2C1=O	1717529	JWFOQJMZJMNMTP-UHFFFAOYSA-N	295.132	3.099	30	40	CGEB	
N/C(=N\c1cccnc1)c1cccc(C(F)(F)F)c1	20365192	JHDUJTPWTQWWLF-UHFFFAOYSA-N	265.238	3.137	30	40	CGEB	
CCCCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	3188526	QYYKKGRWHLJWGB-UHFFFAOYSA-N	290.319	3.161	30	40	CGEB	
CC1=C(/N=C\c2ccco2)C(=O)N(c2ccccc2)[C@H]1C	27532589	OKQVXGVLMBHPFU-FHNWIRHTSA-N	280.327	3.408	30	40	CGEB	
C=CCC[C@](C)(O)[C@H](C=C)S(=O)(=O)c1ccc(C)cc1	2074676	GQSZERMEGSGPFS-HOTGVXAUSA-N	294.416	3.041	30	40	CGEB	
CCn1cc(C2CCN(Cc3ccccc3C#N)CC2)cn1	65458381	HRWTUGMQPGLRBK-UHFFFAOYSA-N	294.402	3.154	30	40	CGEB	
C=CCNC(=S)Nc1ccc2[nH]c(C(C)(C)C)nc2c1	6653614	QZOMZOOSZAAMOB-UHFFFAOYSA-N	288.420	3.333	30	40	CGEB	
O=C1/C(=C/c2ccccn2)CC/C1=C\c1ccccn1	4718314	XYTZNQXEAFGUJR-PHEQNACWSA-N	262.312	3.307	30	40	CGEB	
CN1CCc2c(sc(/N=C/c3cccs3)c2C#N)C1	4815204	RAZAUZOWWYYNJL-LZYBPNLTSA-N	287.413	3.420	30	40	CGEB	
CC(C)c1cc(C(=O)O[C@H](C)C#N)c2ccccc2n1	18024508	FLKSRDRBCHZXPP-LLVKDONJSA-N	268.316	3.427	30	40	CGEB	
N#Cc1ccccc1CN1CCc2sccc2C1	19441163	CTPYPCDNYYPXAG-UHFFFAOYSA-N	254.358	3.178	30	40	CGEB	
COc1ccc(/C=C2/COc3ccc(OC)cc3C2=O)cc1	83263071	PQPWBDKMCIKMHS-LCYFTJDESA-N	296.322	3.363	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H](C#N)c2ccccc2Cl)cc1	95396724	BCYYSFHRNPPZIP-OAHLLOKOSA-N	295.729	3.206	30	40	CGEB	
N#CCc1cccc(C(=O)Oc2cncc(Cl)c2)c1	76018702	TYISLWYSIGMZKW-UHFFFAOYSA-N	272.691	3.020	30	40	CGEB	
CN(C(=O)c1cccc(C#N)c1)[C@@H]1CCc2ccccc21	32905632	FXLZVEQPBYMWQD-QGZVFWFLSA-N	276.339	3.318	30	40	CGEB	
CN(C(=O)c1cccc(F)c1Cl)c1ncccc1C#N	96501887	CSJPAKXCVMQHMW-UHFFFAOYSA-N	289.697	3.022	30	40	CGEB	
N#Cc1cccc(NC(=O)/C=C/c2cccs2)c1	511761	KAPGZDHCNBWVCX-VOTSOKGWSA-N	254.314	3.272	30	40	CGEB	
Cc1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1	15223334	KGFPPNIFUPOGGP-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
C[C@@]12CCC(=O)C=C1C[C@@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]12	6931276	XZRSOWHXIVVWJN-UCIFAOBLSA-N	274.404	3.489	30	40	CGEB	
N#Cc1ccc(COC(=O)c2cc(Cl)ccc2O)cc1	6506119	SMXZEZKRQQMPHL-UHFFFAOYSA-N	287.702	3.274	30	40	CGEB	
CCCCc1ccc(/C(C=[N+](C)C)=C/N(C)C)cc1	18143586	SWFCQDDEBKMINU-UHFFFAOYSA-N	259.417	3.275	30	40	CGEB	
C#CC[C@H](OC(=O)c1ccccc1F)c1ccccn1	71905057	MROCDKIBXOSXKL-HNNXBMFYSA-N	269.275	3.142	30	40	CGEB	
C[C@H](CCO)C1(CNc2snc(Cl)c2C#N)CCC1	95463012	BQJNSSFOHZNSPW-SECBINFHSA-N	299.827	3.269	30	40	CGEB	
N#Cc1ccccc1CN1CCOc2ccc(F)cc21	79074790	IGDLJTJYYSNEEZ-UHFFFAOYSA-N	268.291	3.096	30	40	CGEB	
CCC[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(C)=O	408732545	WPMWMDRVDZABNS-AWEZNQCLSA-N	288.416	3.413	30	40	CGEB	
CCN(C(=O)CSc1cc(C#N)ccn1)c1ccccc1	77907332	HAIHUXUSFQPASZ-UHFFFAOYSA-N	297.383	3.098	30	40	CGEB	
CCOc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1	41484051	KBBYBFCTDMZUDX-UHFFFAOYSA-N	294.354	3.191	30	40	CGEB	
CCCCc1nc(S[C@H](C)CC)nc(N)c1C#N	225892746	ZXBVHQPBJAIXGJ-SECBINFHSA-N	264.398	3.164	30	40	CGEB	
CCOC(=O)c1sc(C2CCCCC2)c(C#N)c1N	225850136	OOSUZRPYHCDPJJ-UHFFFAOYSA-N	278.377	3.426	30	40	CGEB	
CCCN(CC#Cc1cc(F)cc(F)c1)CCC	95631913	CBSNYDBGJPUHGN-UHFFFAOYSA-N	251.320	3.438	30	40	CGEB	
CC/C(=N\O)c1cc(Br)cc(C)c1O	5633770	KEUGIPXILSQIKL-FMIVXFBMSA-N	258.115	3.051	30	40	CGEB	
N#Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1	16400549	SVPOIJXMXCMIIM-UHFFFAOYSA-N	270.357	3.123	30	40	CGEB	
COc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1	4359251	UPPRMPSMLVHTQG-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
CCCCCCCNC(=S)N/N=C/c1ccccc1O	1685868	HXVDEWVFBWGMCD-SFQUDFHCSA-N	293.436	3.161	30	40	CGEB	
COc1cccc(Nc2nnc(S[C@@H](C)C#N)s2)c1	3439540	NKIFUYFSNKZMKS-QMMMGPOBSA-N	292.389	3.294	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCO1	45603421	QACYQXDOGLDVQW-NSHDSACASA-N	285.796	3.095	30	40	CGEB	
C=C(C)CSc1nc2cc(Br)cnc2[nH]1	6733548	NDKRCJAQLZAFGS-UHFFFAOYSA-N	284.182	3.389	30	40	CGEB	
CC1CCC2(CC1)[C@@H](C(=O)C(C)(C)C)C2(C#N)C#N	481882	WOEAIROFOGUOKN-MQYJIDSJSA-N	258.365	3.461	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)c1cc2cc(Cl)ccc2o1	57309005	KXAKYPIMRATTFH-SECBINFHSA-N	276.723	3.318	30	40	CGEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(O)cc2)c1	4549809	BKCZJTVHPDFGDR-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
Cc1ccc(N(CCC#N)C(=O)CCc2ccncc2)cc1	69869676	UHCXSAKSUDKBQX-UHFFFAOYSA-N	293.370	3.270	30	40	CGEB	
COc1cc(/C=N/Nc2ccccc2C)cc(OC)c1O	4923614	OFPLCRNXSBDXGU-LICLKQGHSA-N	286.331	3.164	30	40	CGEB	
Fc1ccc(N/N=C/c2ccc3c(c2)OCO3)c(F)c1	4919205	JGRWCKXUTJPWCK-REZTVBANSA-N	276.242	3.140	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1	97096713	FNZZHBWJBKIXRK-MRVPVSSYSA-N	296.714	3.062	30	40	CGEB	
CCCOc1ccc(NC(=O)C(C)(C)C)cc1C#N	225785306	FTUNEXDHICYXDS-UHFFFAOYSA-N	260.337	3.332	30	40	CGEB	
C[C@@H](NC(=O)c1cccs1)c1cccc(C#N)c1	96346414	UXQINKXFFUMYLE-SNVBAGLBSA-N	256.330	3.111	30	40	CGEB	
C=CCCC(=O)Nc1ccc(N2CCC(OC)CC2)cc1	96122385	GFUROMOCWIEKRB-UHFFFAOYSA-N	288.391	3.207	30	40	CGEB	
CC(/C=C\c1ccccc1)=N/NC(=S)NCC(C)C	17314181	WXWUUYXYDZSEJF-SDZHFLJXSA-N	275.421	3.196	30	40	CGEB	
Cc1[nH]c(=O)c(C#N)c(-c2ccc(Cl)cc2)c1C	49270	VWIOHRLAJOYHRA-UHFFFAOYSA-N	258.708	3.184	30	40	CGEB	
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(C#N)cc1	15649937	VGGJQZJNYIUBMN-UHFFFAOYSA-N	284.746	3.484	30	40	CGEB	
C=CCc1cc(C(=O)Nc2cccnc2)ccc1OC	7504624	FFWSKCUTLUFKHC-UHFFFAOYSA-N	268.316	3.071	30	40	CGEB	
O=C1/C(=C2\NC(c3ccccc3)=NO2)Sc2ccccc21	104739450	YPHBRXSCJJOWPL-PEZBUJJGSA-N	294.335	3.126	30	40	CGEB	
CO/N=C\CC(=O)Nc1ccc(Oc2ccccc2)cc1	12950176	WPHISVRAQOFBKF-ATVHPVEESA-N	284.315	3.440	30	40	CGEB	
COc1ccc([C@H]2C[C@H]2/C(=N/O)c2ccccn2)cc1	13123179	OJGRNFVPEVPBEU-BCHHYXHLSA-N	268.316	3.072	30	40	CGEB	
Cc1cccc2c1C(=O)N(C)[C@@H](c1cccc(C#N)c1)N2	65607367	HUEPOPRVAARZOA-INIZCTEOSA-N	277.327	3.063	30	40	CGEB	
C[C@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O	8534328	WUWUMMALEQJBHM-RXMQYKEDSA-N	275.160	3.232	30	40	CGEB	
COc1ccc(C#N)c(NC(=O)CCc2ccc(C)o2)c1	84195364	YIDDOOLCJTUVCM-UHFFFAOYSA-N	284.315	3.040	30	40	CGEB	
CN(CC#N)[C@@H](c1ccc(Cl)cc1)C(F)(F)F	95412471	LKZYDHAXJUITHC-JTQLQIEISA-N	262.662	3.399	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)ccc2O)C1=O	409108899	ZFZMVACDJGUIKO-YRNVUSSQSA-N	295.747	3.268	30	40	CGEB	
C=CCNCc1cc(OC)c(OCC=C)cc1Cl	36612560	SHNGGDIDRFLOPI-UHFFFAOYSA-N	267.756	3.189	30	40	CGEB	
N#Cc1c(I)cccc1C(F)(F)F	16158709	XTDHXRXSGUNTOB-UHFFFAOYSA-N	297.017	3.182	30	40	CGEB	
Cn1c([C@H](C#N)C(=O)c2ccccc2)nc2ccccc21	43034	JYCYMUCZVHQLNC-CYBMUJFWSA-N	275.311	3.063	30	40	CGEB	
CC(=O)C[C@]1(O)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C	1681512	WUQWEKWRZFKWIG-QGZVFWFLSA-N	278.392	3.224	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)c1	552665	ULHCZBYDULQPRZ-CHWSQXEVSA-N	297.358	3.135	30	40	CGEB	
Cc1cc2ccccn2c1/C=C/C(=O)C(F)(F)F	3193888	ONRKSXNCMWHAGM-AATRIKPKSA-N	253.223	3.392	30	40	CGEB	
NNc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F	1678681	PMPSMFJIPNPJIW-UHFFFAOYSA-N	284.134	3.099	30	40	CGEB	
C=CCCC(=O)N[C@@H]1CCCN(CC2CCCCC2)C1	12706720	SQAXJNDAQBEJQZ-MRXNPFEDSA-N	278.440	3.114	30	40	CGEB	
C=CCNC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	8074762	AQZOIQKJMVEWNT-LBPRGKRZSA-N	269.344	3.254	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1cccc(Cl)c1COC	97163324	TVKWGGVXRQDCRJ-SNVBAGLBSA-N	295.770	3.300	30	40	CGEB	
C[C@H]1CN(Cc2cccc(C#N)c2)c2ccccc2NC1=O	72488056	FJEQYPSUEAHYIM-ZDUSSCGKSA-N	291.354	3.153	30	40	CGEB	
CSc1ccc(C#N)cc1NC(=O)NC1CC=CC1	95414253	OJUMJKBZDDSONT-UHFFFAOYSA-N	273.361	3.120	30	40	CGEB	
C#C[C@@H](Cc1ccccc1)OC(=O)c1cc(F)ccc1F	95444245	UAXAPMNQTLTLCJ-AWEZNQCLSA-N	286.277	3.366	30	40	CGEB	
C=CCNC(=O)Nc1cc2ncccc2c2cccnc12	408975899	OWYOZLXJOTYBEV-UHFFFAOYSA-N	278.315	3.091	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/N=C\c1ccccc1O	71164221	WFEUZFKDNXQCNF-MIMQWMONSA-N	295.298	3.419	30	40	CGEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)c([N+](=O)[O-])c1	223712633	AUCRPPIDUVFMHW-UHFFFAOYSA-N	255.277	3.182	30	40	CGEB	
Cc1ccc(C)c(-n2nc(C#N)c(N3CCCCCC3)n2)c1	256049021	XRZNMDRCQWWUBG-UHFFFAOYSA-N	295.390	3.136	30	40	CGEB	
CC[C@]1(C)C[C@@H](/N=C/c2ccc(OC)cc2)CCO1	4026613	BWYGSTNCTVKTOA-LIDSFVLZSA-N	261.365	3.462	30	40	CGEB	biogenic
COc1ccccc1N[C@@H](C#N)c1cccc([N+](=O)[O-])c1	5335835	XZQYNXJHJSOFCX-AWEZNQCLSA-N	283.287	3.280	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccccc2)c([N+](=O)[O-])c1	17378412	IYMKCOHANMHPFF-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
Cc1nnc(N[C@@H](C)c2ccc(F)cc2)c(C#N)c1C	24053407	WBZSKLXUKUUADO-NSHDSACASA-N	270.311	3.277	30	40	CGEB	
C[C@@H](N(C)C(=O)/C=C/c1ccc(C#N)cc1)C(C)(C)C	30423334	HYCNRPGGWOMZFO-OCHBPSSRSA-N	270.376	3.464	30	40	CGEB	
CCSc1ncc(/C=N/c2ccc(F)cc2)n1C	100250891	ZLRMYRLYXFSQRT-OVCLIPMQSA-N	263.341	3.422	30	40	CGEB	
N#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1	165894	PJCMFHWXOUCULA-UHFFFAOYSA-N	291.759	3.186	30	40	CGEB	
N#Cc1c(N2CCCC2)nsc1Nc1ccc(F)cc1	1645567	BSPGJLNIBBAMBI-UHFFFAOYSA-N	288.351	3.498	30	40	CGEB	
N#C[C@@H](C(=O)c1ccco1)c1ccc(C(F)(F)F)cn1	40515560	UGTBBHMJEKFSIK-SECBINFHSA-N	280.205	3.183	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/c2ccc(C#N)cc2)cc1)C(=O)O	59247803	WCCKGYWQNXYCFN-ZGXHQARYSA-N	294.310	3.161	30	40	CGEB	
N#CC1(C(=O)Nc2nc3ccc(F)cc3s2)CCCC1	12598700	AGLIYKWGUXHPPZ-UHFFFAOYSA-N	289.335	3.458	30	40	CGEB	
CC(C)[C@](C)(C#N)/N=C(\O)CN(C)Cc1ccccc1	82068186	UYALWYYJKQHAAJ-INIZCTEOSA-N	273.380	3.013	30	40	CGEB	
N#CCOC(=O)c1sc2ccccc2c1Cl	3279951	DLYISBLFIIXTGK-UHFFFAOYSA-N	251.694	3.235	30	40	CGEB	
C=CCNc1oc(COc2ccc(C)cc2)nc1C#N	1805363	IFNQJHYWGFMCOC-UHFFFAOYSA-N	269.304	3.032	30	40	CGEB	
Cc1ccc(-c2cc(C(=O)OCC#N)c3ccccc3n2)o1	3509089	QHGQBRKDJOEOTM-UHFFFAOYSA-N	292.294	3.484	30	40	CGEB	
N#Cc1c(F)cccc1NC[C@H](O)C1CCCCC1	68909278	GOEBSDOGMWBLST-HNNXBMFYSA-N	262.328	3.050	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	5960289	JVFFEWQQZZZXNP-APSNUPSMSA-N	296.278	3.040	30	40	CGEB	biogenic
Cc1ccc(NC(=O)C#Cc2ccccc2)c(CN(C)C)c1	80669194	VHBVUNYBXRVQKW-UHFFFAOYSA-N	292.382	3.047	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(C)cn2)cc1	84191506	FLPWWVKQGUSHFC-JXMROGBWSA-N	253.301	3.295	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1	225853502	FFSPNFJQJPHCSS-UHFFFAOYSA-N	271.751	3.372	30	40	CGEB	
N#Cc1cncc(-c2cccc([N+](=O)[O-])c2)c1Cl	96510547	NEWFDIRUCINUAG-UHFFFAOYSA-N	259.652	3.182	30	40	CGEB	
COc1ccc(/C=N/c2ccccc2C#N)cc1OC	294439	ZQSANEAMCIXTDC-WOJGMQOQSA-N	266.300	3.326	30	40	CGEB	
C/C(=N\Nc1ccccc1)c1ccc2c(c1)OCO2	16137200	NRPOSPRNMGNZKT-LFIBNONCSA-N	254.289	3.251	30	40	CGEB	
N#Cc1cccnc1NC1CCN(Cc2ccccc2)CC1	22263655	BIWCHTNDZQRMSV-UHFFFAOYSA-N	292.386	3.030	30	40	CGEB	
N#CCC[C@@H](C#N)Cn1ccc(-c2cccs2)n1	96484749	XJTXBHJADGMCNI-NSHDSACASA-N	256.334	3.055	30	40	CGEB	
Clc1ccccc1CNCC#Cc1ccccc1	16451169	AKJOGTVLCLNZRE-UHFFFAOYSA-N	255.748	3.481	30	40	CGEB	
CCCCCCCCC[C@@H]1OC[C@H](COC(C)=O)O1	1674919	DEBZHLHXSAVVNB-LSDHHAIUSA-N	272.385	3.432	30	40	CGEB	
CN(Cc1ccc(F)cc1F)C(=O)c1ccc(C#N)cc1	22895561	XFIQUVAQUXJMEO-UHFFFAOYSA-N	286.281	3.109	30	40	CGEB	
N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n2ccccc12	968513	PNBZSKPEMLXYEL-UHFFFAOYSA-N	263.256	3.386	30	40	CGEB	
C(=N\[C@H]1CCCC[C@H]1/N=C\c1ccccn1)\c1ccccn1	104227899	VYIMTYRAXWNXFU-AXQOLIKFSA-N	292.386	3.326	30	40	CGEB	
Cc1ccccc1S(=O)(=O)/N=C(\O)[C@@H]1CCC[C@H](C)C1	76756411	XDSFSCUTLUBOQW-WCQYABFASA-N	295.404	3.467	30	40	CGEB	
C=CCSc1nc(N)c2c3c(sc2n1)CCC3	2217357	BBWRDUGLWTUSKC-UHFFFAOYSA-N	263.391	3.040	30	40	CGEB	
C=CCN(Cc1cccc(C#N)c1)Cc1nc(C2CC2)no1	63300189	GSJGHXVGVHBVGT-UHFFFAOYSA-N	294.358	3.007	30	40	CGEB	
C=CCOC(=O)c1cccc(OCc2cccnc2)c1	113654500	BSBPWSVSYGNGOP-UHFFFAOYSA-N	269.300	3.003	30	40	CGEB	
Fc1ccc(/C=N/Nc2nncc3ccccc23)cc1F	4978053	SDODAQKBZAYZRH-QGMBQPNBSA-N	284.269	3.354	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc2conc2c1	409194036	KLZJTEBKRTXCJB-UHFFFAOYSA-N	273.361	3.199	30	40	CGEB	
C=CCN1C(=O)CC[C@H]2N(Cc3ccccc3)CCC[C@@]21C	219773483	VLYPCRMWKIDXHX-MJGOQNOKSA-N	298.430	3.218	30	40	CGEB	
C=CCN(CC(=C)Br)C(=O)OC(C)(C)C	34548154	AFBIERGSZDEBPO-UHFFFAOYSA-N	276.174	3.318	30	40	CGEB	
COc1ccc(/C=C2\Oc3ccc(C(=O)O)cc3C2=O)cc1	39598952	IUZRRHGELKBZSV-NVNXTCNLSA-N	296.278	3.010	30	40	CGEB	
CC(C)n1cc(C/C(O)=N/c2ncn[nH]2)c2ccccc21	72405450	XCNYLELVYBQKGR-UHFFFAOYSA-N	283.335	3.171	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)c1cc(Cl)ccc1F	42273380	VSBNODDNKFOKPK-SECBINFHSA-N	268.719	3.101	30	40	CGEB	
Cc1ccc(OC2CCN(CCCC#N)CC2)cc1C	51992241	ZGWJGVWOLMETNU-UHFFFAOYSA-N	272.392	3.450	30	40	CGEB	
O=C1ON=C(c2ccccc2F)/C1=C/c1ccccc1F	32209	PIXCNZACGXFCOA-XFXZXTDPSA-N	285.249	3.309	30	40	CGEB	
COc1cc2ccc(/C(C)=N\OC(C)=O)cc2cc1OC	5103514	RSSSRJQHWMETGQ-YVLHZVERSA-N	287.315	3.144	30	40	CGEB	
C=CCN1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@@H]1C	5376940	GCJXHLAUPMDQPQ-YCPHGPKFSA-N	273.376	3.128	30	40	CGEB	
CSC(=S)N/N=C(C)/C=C/c1ccccc1	16940356	OTMJGESYFHYIST-PEGOPYGQSA-N	250.392	3.313	30	40	CGEB	
N#Cc1cnn(-c2cccc(Cl)c2)c1-n1cccc1	150151	ZBQDJHKTGYIRNK-UHFFFAOYSA-N	268.707	3.188	30	40	CGEB	
COc1ccc([C@H](C#N)c2ccc(OC)c(OC)c2)cc1	1663981	WURZHQVDIIVBLF-HNNXBMFYSA-N	283.327	3.368	30	40	CGEB	
Cc1cc2ccccc2c[n+]1CC(=O)c1cccs1	1669536	WURNAZYXQWDFJI-UHFFFAOYSA-N	268.361	3.380	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	6756428	XQGMYWDHBFAEFE-UHTWSYAYSA-N	271.320	3.315	30	40	CGEB	
C=CCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21	11667314	NUWHCDJMWUGPTI-LBPRGKRZSA-N	295.342	3.306	30	40	CGEB	
C=CCSc1nnc(-c2ccc(Cl)cc2)n1C	57516677	LAXRUHQHATYBAU-UHFFFAOYSA-N	265.769	3.414	30	40	CGEB	
N#CCN(Cc1ccccc1)C(=O)CC1CCCC1	58289593	UMABIAWMFDNGRJ-UHFFFAOYSA-N	256.349	3.119	30	40	CGEB	
N#Cc1ccc(NCCc2c[nH]c3ccccc23)nc1	12807592	RMESNBNEBXVBOP-UHFFFAOYSA-N	262.316	3.089	30	40	CGEB	
C=CCNC(=O)c1ccc(COc2ccc(C)cc2)o1	12930549	QPQQYVLQUSFPRA-UHFFFAOYSA-N	271.316	3.083	30	40	CGEB	
N#Cc1ccccc1COc1ccc(-c2nnco2)cc1	7006342	ZVLCOCVYDKOOTA-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1ccc(C)c(C)c1	27986042	LMRMOTJVLHSFIK-LICLKQGHSA-N	268.320	3.057	30	40	CGEB	
N#Cc1ccc(CNc2ncnc3ccc(F)cc23)cc1	80154742	KMSYGEFWWQEPQA-UHFFFAOYSA-N	278.290	3.253	30	40	CGEB	
C=C(C)CN1CCCC[C@H]1[C@H](C)NC(=O)OC(C)(C)C	72313352	MDUMYHBWIYJQRA-KBPBESRZSA-N	282.428	3.330	30	40	CGEB	
CCCSc1nc2c(c(C#N)c1C#N)CCCC2	35324071	PQBRHZWDWDMDID-UHFFFAOYSA-N	257.362	3.206	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(N2CC[C@]3(CCOC3)C2)c1	126908411	WHVIDKMZKQVISQ-AWEZNQCLSA-N	296.292	3.194	30	40	CGEB	
CCCC[C@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1	225800121	XSKRGVIOMDPEME-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2	225886146	ODIWKICGAPMWEG-UHFFFAOYSA-N	299.330	3.119	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1sc(CC)nc1C	225431172	FSLDZHNSYROOIM-UHFFFAOYSA-N	267.398	3.444	30	40	CGEB	
CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1	52580250	CJRKONIDNNYVEX-UHFFFAOYSA-N	295.342	3.141	30	40	CGEB	
CCOC(=O)c1sc(=S)n(CC)c1/N=C(\O)CC	3267783	UROJBZJCYKQGCI-UHFFFAOYSA-N	288.394	3.474	30	40	CGEB	
N#Cc1ccccc1Cn1cnc2cc(F)c(F)cc21	12521783	KCNKOUZVYGODKO-UHFFFAOYSA-N	269.254	3.234	30	40	CGEB	
COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(O)cc1	65914	HGGZNLSNTSEYEO-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
CCOc1ccccc1C(=O)O/N=C(\C)c1ccncc1	138541	YZSJTTGVOAGKSB-LDADJPATSA-N	284.315	3.061	30	40	CGEB	
COc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]	7380094	NOMYFLGOLHLCAB-UHFFFAOYSA-N	294.270	3.090	30	40	CGEB	
COc1cccc(-c2ccc(C#N)c(SCC#N)n2)c1	8657066	BSHXDJYYXGHRRN-UHFFFAOYSA-N	281.340	3.245	30	40	CGEB	
C=C(C)CSc1nnc(-c2cccs2)n1C	32850660	AKLZVFFYCDIGRL-UHFFFAOYSA-N	251.380	3.212	30	40	CGEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/Nc1ccccc1	100926490	IJTQKMDZQMDSRZ-LDADJPATSA-N	292.342	3.332	30	40	CGEB	
C=C1[C@H](C(=O)Nc2ccccc2)[C@H]1C(=O)Nc1ccccc1	3206627	IEZCOXFSKPYQDK-HOTGVXAUSA-N	292.338	3.066	30	40	CGEB	
Cc1nc(S[C@H](C)C#N)c2c3c(sc2n1)CCC3	6114106	OLTAUJUJIPCHCH-SSDOTTSWSA-N	275.402	3.493	30	40	CGEB	
N#Cc1cccc(Nc2ncnc3ccsc23)c1	8720871	NGCJLDPOSFVOQY-UHFFFAOYSA-N	252.302	3.307	30	40	CGEB	
Cc1ccc(NC(=O)CNc2cccc(C#N)c2)c(F)c1	9379348	GNVFCQCKJMSIRQ-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
CCCCS[C@@H](C)C(=O)N(CCC#N)Cc1ccco1	71794628	CSFSACRLSICJCJ-ZDUSSCGKSA-N	294.420	3.444	30	40	CGEB	
C=C(C)CN(C)C(=O)Nc1ccc(Oc2cccnc2)nc1	97047331	OLNMDOAHCZWMBG-UHFFFAOYSA-N	298.346	3.309	30	40	CGEB	
Cc1nc(CN(CCC#N)CCC(C)C)cs1	72691309	QIZAKSBBITZJJQ-UHFFFAOYSA-N	251.399	3.213	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cn(C)c2ccccc12	620312789	MEUXRSYAVVARPG-IYBDPMFKSA-N	294.398	3.430	30	40	CGEB	
CC(C)C(=O)/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C	252498741	RKEBTUMVUMZRGR-BCPZQOPPSA-N	267.369	3.167	30	40	CGEB	
Cc1nc2cc(Nc3ccc(C#N)nn3)ccc2s1	781396271	KOWVFJQVASIJEU-UHFFFAOYSA-N	267.317	3.010	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccccc2)c(O)c1OC	17156661	DQPDCCTVAXUNSG-NTMALXAHSA-N	284.311	3.306	30	40	CGEB	
O=C1c2ccccc2CC[C@@]12O[C@H]2c1ccccc1	159811	KEGOBJMZUSOZFM-DLBZAZTESA-N	250.297	3.326	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccc(C#N)cc2)c1	37142060	BEHPSFFKTYQMEO-ZHACJKMWSA-N	272.307	3.191	30	40	CGEB	
C=CCOc1ccc2c3c(c(=O)oc2c1C)CCC3	2185748	VTXDXILKRDAHHJ-UHFFFAOYSA-N	256.301	3.155	30	40	CGEB	biogenic
CC(=O)N(CCc1ccccc1)[C@H](C#N)c1ccccc1	1647923	NQROPWLHHQONIN-GOSISDBHSA-N	278.355	3.342	30	40	CGEB	
Brc1cccc(/C=N/Nc2nccs2)c1	31854291	ZJMCTGLRGQYPLG-NTUHNPAUSA-N	282.166	3.352	30	40	CGEB	
CCO[P@](=O)(c1ccccc1)C1(C#N)CCCC1	524332	NWYJXQAHCZOOCD-GOSISDBHSA-N	263.277	3.463	30	40	CGEB	
C[C@](C#N)(NC(=O)CSc1ccc(Cl)cc1)C1CC1	5105937	COSRODCDGVCFDT-CQSZACIVSA-N	294.807	3.241	30	40	CGEB	
COc1cccc(/C=N/Nc2ccccc2C)c1O	5815695	ZWQPRIUZWPXITO-MHWRWJLKSA-N	256.305	3.155	30	40	CGEB	
O=C1C[C@@H](c2ccccc2)C(C(=O)c2ccccc2)=CN1	4267723	SYYNSSJWGWMROG-HNNXBMFYSA-N	277.323	3.057	30	40	CGEB	biogenic
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(OC)ccc1OC	95632945	NEIKGUVTLSQHLW-GUYCJALGSA-N	276.376	3.243	30	40	CGEB	
CCOc1ccc([C@@H](C#N)N2CCCCC2)cc1OC	57561340	DWUUNQDSIJVBHM-CQSZACIVSA-N	274.364	3.144	30	40	CGEB	
CC1=NN/C(=N\OC(=O)Nc2ccc(C)cc2)C(C)(C)C1	26330900	FBYQMADSUCAUNL-UHFFFAOYSA-N	288.351	3.252	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC	6338448	RFNQYABMSQEIHT-DHZHZOJOSA-N	284.311	3.306	30	40	CGEB	
CCC(=O)c1ccc(Oc2ccc(C#N)cn2)cc1	40024791	HKBUQAZIQPCKLA-UHFFFAOYSA-N	252.273	3.338	30	40	CGEB	
C=CCOc1ccc(C(=O)N(C)Cc2ccccc2O)cc1	42116895	FMPOGRURPCWJGI-UHFFFAOYSA-N	297.354	3.229	30	40	CGEB	
Cc1nc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1	25062973	WTYSWCIDOHQZRJ-UHFFFAOYSA-N	280.356	3.129	30	40	CGEB	
CC(=O)n1c(C)cs/c1=N/N=C/c1ccccc1Cl	1409755	OQKPAJPEBVRIJL-HLVCTGTRSA-N	293.779	3.106	30	40	CGEB	
C=CC1CCN(C(=O)NCc2cccc3cccnc23)CC1	89893933	ULWDNTHRWKFLCG-UHFFFAOYSA-N	295.386	3.342	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(=O)c1ccnc2ccccc12	30731437	AEFOLTVWSRMXMW-SUNYJGFJSA-N	292.382	3.314	30	40	CGEB	in-vitro
Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)o1	71976986	LPHUZSXUUIYZIZ-BQYQJAHWSA-N	257.245	3.392	30	40	CGEB	
C[C@H]1CCCN(c2c(N)cc(C#N)n2C2CCCC2)C1	225865844	WSXIAGGPBDIEIV-LBPRGKRZSA-N	272.396	3.293	30	40	CGEB	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(O)c1	282626	CTCGXYRUNWUOOL-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
C/C(=N\O)c1cccc(NC(=O)c2ccc(F)cc2)c1	19479811	IKLSBULITZHMND-VCHYOVAHSA-N	272.279	3.276	30	40	CGEB	
C=C1[C@@H](C(=O)Nc2ccccc2)[C@@H]1C(=O)Nc1ccccc1	1462504	IEZCOXFSKPYQDK-HZPDHXFCSA-N	292.338	3.066	30	40	CGEB	
Cc1cc(F)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1	953047240	ULBWJHWCANSNLA-UHFFFAOYSA-N	270.540	3.087	30	40	CGEB	
CCOc1ccc(/C=N/c2cccc(CO)c2)cc1	65630	KYVIMDGTXXUANZ-GZTJUZNOSA-N	255.317	3.328	30	40	CGEB	
CC(C)=NOC(=O)c1ccc(Br)cc1	96356	YLCLFDGVYUAQJW-UHFFFAOYSA-N	256.099	3.002	30	40	CGEB	
Cc1ccc(C(=O)C[n+]2c(C)oc3ccccc32)cc1	1667197	KJHJQYMDJYUVGV-UHFFFAOYSA-N	266.320	3.220	30	40	CGEB	
CC1(C)Cc2ccccc2/C(=N/N=C/c2ccccc2O)N1	231763	ARACHFZUFSXQHQ-XDHOZWIPSA-N	293.370	3.097	30	40	CGEB	
CCCC/N=C(/C)CC(=O)CC(=O)c1ccccc1	104257084	YUFOFEIPOIINBF-LGMDPLHJSA-N	259.349	3.480	30	40	CGEB	
O=C1Nc2cc(Cl)ccc2N/C1=C/C(=O)c1ccco1	104238765	AUOLAHHXXBRURF-YRNVUSSQSA-N	288.690	3.064	30	40	CGEB	
CC(C)c1cc(O)n2c(nc3ccccc32)c1C#N	1446044	JQCAJZKIIXZDLE-UHFFFAOYSA-N	251.289	3.188	30	40	CGEB	
N#CCC[C@H](C#N)CN1CC[C@H](c2ccc(F)cc2)C1	107361218	RTPQQKJXIDEDFK-HIFRSBDPSA-N	271.339	3.059	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(CC#N)cc2)cc1	3441333	QNJCNIDVUKWSBK-UHFFFAOYSA-N	280.327	3.079	30	40	CGEB	
Clc1cccc(/C=N/Nc2ccc(Cl)nn2)c1	4978485	XNCCWTURVFRSEP-VGOFMYFVSA-N	267.119	3.229	30	40	CGEB	
COc1ccc2c(c1)CN(C(=O)C1(C#N)CCCCC1)CC2	71824411	WTALZTPQRZVORC-UHFFFAOYSA-N	298.386	3.054	30	40	CGEB	
CC(=O)Nc1ccc(Oc2ccccc2C#N)c(F)c1	76068334	GETNSFCMTKPSMN-UHFFFAOYSA-N	270.263	3.448	30	40	CGEB	
N#Cc1cc2cc(-c3cccs3)n(O)c2cc1C#N	36559167	ARDDVKIZWZUZJC-UHFFFAOYSA-N	265.297	3.350	30	40	CGEB	
CCO/C=C/C(=O)c1cccc(Br)c1	82545902	AHKLFLDKUBHVGL-VOTSOKGWSA-N	255.111	3.182	30	40	CGEB	
Cc1nc(C)c(C/N=C(/O)[C@H]2CCOc3ccccc32)o1	329171653	KQCQFUQFPLLGHO-ZDUSSCGKSA-N	286.331	3.314	30	40	CGEB	
CCCCc1nc(SCC(C)C)nc(N)c1C#N	225892767	OORVVLMZCDGDCW-UHFFFAOYSA-N	264.398	3.021	30	40	CGEB	
Cc1c(-n2c(C)cc(C#N)c2C)cccc1[N+](=O)[O-]	223712331	OQAKJECIUDQBML-UHFFFAOYSA-N	255.277	3.182	30	40	CGEB	
C[C@H]1Cc2ccccc2N1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345368	AYBIJGOQKAFTNJ-BXBWBEJUSA-N	256.349	3.066	30	40	CGEB	
CCCCCCCNCc1cnn(C)c1C(F)(F)F	256051929	LCVBRBFGHBVNFO-UHFFFAOYSA-N	277.334	3.499	30	40	CGEB	
O/N=C1\Cc2cc(O)ccc2[C@@H](c2ccccc2)C1	255188384	JQRPUDUXVBWPLA-VAFHRPCXSA-N	253.301	3.301	30	40	CGEB	
Cc1ccc(S(=O)(=O)CCC(C)(C)C#N)c(C)c1	87611045	JJCLKLKFIRMCBD-UHFFFAOYSA-N	265.378	3.017	30	40	CGEB	
C=CCCSc1nc2cc(C)[nH]c2c(=O)n1CCC	2087045468	VYUOIHBXZGAOFT-UHFFFAOYSA-N	277.393	3.111	30	40	CGEB	
C(=N/n1cnnc1)\c1c2ccccc2cc2ccccc12	229050	WXKBXFUOPLYHAO-KEBDBYFISA-N	272.311	3.467	30	40	CGEB	
C=C(C)CNC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	100984421	DATPVEKOFAVZNL-DOMZBBRYSA-N	266.454	3.338	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@]12Nc1cc(C)cc(C)c1O2	100490074	ODZKOUCQIUJTTP-MRXNPFEDSA-N	287.315	3.097	30	40	CGEB	
C[C@@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O	8535389	WUWUMMALEQJBHM-YFKPBYRVSA-N	275.160	3.232	30	40	CGEB	
C[C@@H](Cc1ccccc1)N[C@H](C#N)c1ccccc1	26892706	NFHVTCJKAHYEQN-WMLDXEAASA-N	250.345	3.472	30	40	CGEB	in-man
C[C@@H](Oc1ccc(/C=N\C2CCCCC2)cc1)C(=O)O	408825126	RLSHZUQMNXFMQV-ZSAINHDTSA-N	275.348	3.290	30	40	CGEB	
CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1Cl	18068079	UYENJAXHESREGH-AWNIVKPZSA-N	276.192	3.280	30	40	CGEB	
N#CC1(C(=O)N[C@@H]2CCCc3ccccc32)CCCC1	7334474	ZSNVOWZOVMKVCO-OAHLLOKOSA-N	268.360	3.264	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1	8195786	ARKLMCACPKPWCN-GFCCVEGCSA-N	250.301	3.049	30	40	CGEB	
CCn1cccc1/C=N/Nc1ccc(C(F)(F)F)cn1	409101171	WAZKBQSLCPUYGG-GIJQJNRQSA-N	282.269	3.368	30	40	CGEB	
C/C(=N\Nc1nc(C)c(C)s1)c1ccc(O)cc1	409054024	PVYHQAOPZSJHFK-OQLLNIDSSA-N	261.350	3.302	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1cccc(F)c1	225874519	OZLZYVSPPSXIOC-UHFFFAOYSA-N	287.338	3.308	30	40	CGEB	
CC[C@H](C)Oc1ccc(NC(=O)C(F)(F)F)c(C#N)c1	225782777	YZTSQMIIVUTTFM-QMMMGPOBSA-N	286.253	3.236	30	40	CGEB	
N#CCCCCN[C@H]1CCO[C@@H]1c1ccc(Cl)cc1	192064450	JAOIRVKWUHAWEU-LSDHHAIUSA-N	278.783	3.453	30	40	CGEB	
Cc1ccc(N(CCO)/C(S)=N\c2ccccc2)cc1	336349	LKVROZRGANZPGC-UHFFFAOYSA-N	286.400	3.411	30	40	CGEB	
CN(C)C[C@H]1CCC/C(=C\c2ccc(N(C)C)cc2)C1=O	5741844	MUQYZRDHASIRJD-ASNKMWSDSA-N	286.419	3.067	30	40	CGEB	
c1ccc2c(c1)OCC/C2=N/N=C1/CCOc2ccccc21	16524212	QDWWIKTUFXUCDH-IKBKFCNISA-N	292.338	3.445	30	40	CGEB	
CCCc1[nH]nc2c1/C(=N\O)C[C@@H](c1ccccc1)C2	18182911	JMTJKBDDZABGFJ-IBPDABBASA-N	269.348	3.271	30	40	CGEB	
Cc1cnnn1-c1ccc(C(=O)/C=C/c2ccccc2)cc1	5445554	FQAGEOFKCLWXLN-KPKJPENVSA-N	289.338	3.472	30	40	CGEB	
Cc1ccc(-c2nnc(SC[C@@H](C)C#N)n2C)cc1	8312146	MWPUPUWLPJWQRZ-NSHDSACASA-N	272.377	3.042	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)COc1ccc(C)cc1	620317592	SSGBKXINEUCXRD-GASCZTMLSA-N	271.360	3.083	30	40	CGEB	
Cc1ccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)cc1	2044355	ULIRAKWTMFNJMK-KRWDZBQOSA-N	278.307	3.034	30	40	CGEB	
N#C[C@H]1[C@H]2c3ccccc3[C@@H](c3cccc(C=O)c32)[C@H]1C#N	100889270	HMFYKDUPZNZYQX-OGWHTMIXSA-N	284.318	3.369	30	40	CGEB	
C=C1C(C)(C)[C@]2(NC(=O)OC(C)(C)C)CC[C@]1(C(=O)O)C2	103708244	WEWULZAHWQERJX-HOTGVXAUSA-N	295.379	3.101	30	40	CGEB	
N#C[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1	57556757	OHCFOFHYGKWXMU-VIFPVBQESA-N	269.131	3.122	30	40	CGEB	
COc1ccccc1/C=N/OCc1ccc([N+](=O)[O-])cc1	3320763	KYDNZVIRXJMBIX-MHWRWJLKSA-N	286.287	3.154	30	40	CGEB	
CNC(=O)c1ccc(/C=C/C(=O)c2cccc(F)c2)cc1	12890238	LDXFUGPNDGXJBI-JXMROGBWSA-N	283.302	3.081	30	40	CGEB	
COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1	4204861	WRJSPERCIWFVKS-UHFFFAOYSA-N	278.307	3.466	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\Nc2nc3ccccc3s2)o1	13841691	JBOCJBPPKFFPHW-QPEQYQDCSA-N	288.288	3.244	30	40	CGEB	
CCC(CC)S(=O)(=O)/N=C(\O)C1(c2ccccc2)CC1	73838442	AZCBFOUQGBFOIQ-UHFFFAOYSA-N	295.404	3.193	30	40	CGEB	
CC[C@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O	409014839	PZMKSKGAFHVXMN-XNFYSYIQSA-N	286.356	3.393	30	40	CGEB	
Cc1cc(C)c2[nH]/c(=N/N=C\c3cccnc3)sc2c1	31759962	MUPYKUSAEVRRDP-MFOYZWKCSA-N	282.372	3.176	30	40	CGEB	
CC[C@@H](C)Oc1ccc(NC(=O)C(F)(F)F)c(C#N)c1	225782758	YZTSQMIIVUTTFM-MRVPVSSYSA-N	286.253	3.236	30	40	CGEB	
CSC(=NC#N)SCSc1nc(Cl)ns1	256006587	VICKFTKHXKNTLB-UHFFFAOYSA-N	296.855	3.174	30	40	CGEB	
CC(C)(C)CC(=O)[C@H](C#N)/C(O)=N/Cc1ccccc1	48540716	WUUGOMVEYXWEIQ-ZDUSSCGKSA-N	272.348	3.288	30	40	CGEB	
CC(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1	2170447	KLEPFERJAJZJSX-VGOFMYFVSA-N	278.402	3.004	30	40	CGEB	
COC(=O)c1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1	11336004	MYNRJHKKPLBHQI-UKTHLTGXSA-N	294.306	3.001	30	40	CGEB	
CC(C)(Br)C(=O)/C=C\c1ccccc1	17143000	LYDXYGFVXNGODU-HJWRWDBZSA-N	253.139	3.442	30	40	CGEB	
C=CCNC(=O)[C@H](C)Nc1ccc(OC2CCCC2)cc1	40062482	XVTSOFSRRUPBNJ-ZDUSSCGKSA-N	288.391	3.111	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccnc2)cc1F	7039513	YNXCKKCXIVGFKV-GQCTYLIASA-N	257.264	3.125	30	40	CGEB	
N#Cc1cccnc1NCc1cccnc1OC1CCCC1	42109303	GOJZBOQCNJAZOD-UHFFFAOYSA-N	294.358	3.282	30	40	CGEB	
C=CCSc1nnc(NC(=O)[C@H]2CC=CCC2)s1	10277789	VZXFPRFBIGGVCM-VIFPVBQESA-N	281.406	3.111	30	40	CGEB	
COc1ccccc1CCC(=O)Oc1ccccc1C#N	12886758	NAWAAKKXPKLCCZ-UHFFFAOYSA-N	281.311	3.105	30	40	CGEB	
CCC(CC)SCC(=O)Nc1sccc1C#N	69738202	FYOLPIIBJHKLAK-UHFFFAOYSA-N	268.407	3.480	30	40	CGEB	
CCC[C@@H](C#N)NC(=O)c1ccc(-c2cscn2)cc1	87234833	IXTOQDNDMPNBKY-ZDUSSCGKSA-N	285.372	3.232	30	40	CGEB	
CCSc1cc(CNc2ncccc2C#N)ccn1	302492271	ZZKCYRINQONKBQ-UHFFFAOYSA-N	270.361	3.072	30	40	CGEB	
Cc1cc(Cl)ccc1-c1ccc(/C=C/C(=O)NO)o1	226290641	KCEKBNRZCPNHIN-QPJJXVBHSA-N	277.707	3.427	30	40	CGEB	
O=C1Nc2c(Cl)cccc2/C1=N/Nc1ccccc1	5947292	NHQXIBGPXMYRFQ-UHFFFAOYSA-N	271.707	3.108	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ccccn2)c(Cl)c1	5422951	IFUHPWNLPWZCJD-LICLKQGHSA-N	274.755	3.247	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@@H](c3cccs3)C2)cc1	826779389	PWZRXXRXYCCECV-CQSZACIVSA-N	282.368	3.249	30	40	CGEB	
COC(=O)c1ccc(CN(C)c2cccc(F)c2C#N)cc1	30521862	JXRQSZUPHFTSDQ-UHFFFAOYSA-N	298.317	3.120	30	40	CGEB	
C/C(=N\OC(=O)COc1ccccc1)c1ccc(C)cc1	20357355	GOJSZXMJSZWLIB-NBVRZTHBSA-N	283.327	3.341	30	40	CGEB	
C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1cccs1	6745263	JSPDLCAEPQWMGK-SDNWHVSQSA-N	295.385	3.186	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1cc2c(s1)CCC2	6884558	CCJBFVLQRZXTCB-UHFFFAOYSA-N	283.352	3.465	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C(=N/Nc1ccccc1)C2=O	100363474	OMFNIVCANVSVRU-AVWWYOTRSA-N	284.359	3.049	30	40	CGEB	
O=C(O)C(C(=O)/C=C/c1ccccc1)=C1SCCS1	1086415	MCOXZERLWOJVDV-VOTSOKGWSA-N	292.381	3.045	30	40	CGEB	biogenic
C[C@@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1	18118636	OHYPINZNCXMQFI-XTTRTJGBSA-N	299.399	3.117	30	40	CGEB	
N#Cc1ccc(CN2CCc3ccccc3C2)c(F)c1	19804702	BIFHWHJMSXMACY-UHFFFAOYSA-N	266.319	3.256	30	40	CGEB	
Cc1ccc(-c2nn(CCC#N)cc2C(=O)OC(C)C)cc1	5000371	AHXDAMXMXHMPFI-UHFFFAOYSA-N	297.358	3.337	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)O[C@H]2CC[C@@H](C#N)C2)cc1	89991064	DLTHSDPKWJMTFQ-DGNXDGCUSA-N	285.343	3.334	30	40	CGEB	
C=C(C)CCOC(=O)c1ccc(-c2nnc(C)o2)cc1	97113064	JNWHNZFAPZRZRZ-UHFFFAOYSA-N	272.304	3.168	30	40	CGEB	
C=CCOc1ccc(CN(C)C(=O)c2cncc(C)c2)cc1	79283311	BOLPSCABASRQOQ-UHFFFAOYSA-N	296.370	3.227	30	40	CGEB	
COc1ccc(-c2c3c([nH]c(=N)c2C#N)CCCC3)c(C)c1	408980214	PVQUQXHFZZPSJY-UHFFFAOYSA-N	293.370	3.229	30	40	CGEB	
Cc1ccc(NC(=O)COc2cccc(/C=N/O)c2)cc1C	409007628	PXCNRNVVSJEGIR-VCHYOVAHSA-N	298.342	3.129	30	40	CGEB	
Cc1n[nH]c(C)c1/N=C/c1cc(Br)ccc1O	408977217	UYQGOWOLAGCWQC-MKMNVTDBSA-N	294.152	3.245	30	40	CGEB	
O=[N+]([O-])c1cccc(/N=C\c2ccc3c(c2)OCO3)c1	85468550	SSVHFGSDBVQNOO-NVNXTCNLSA-N	270.244	3.074	30	40	CGEB	
C=CCOc1c(C#N)cc(Br)cc1OCC	225290523	JTRVIKXPDTWJOY-UHFFFAOYSA-N	282.137	3.284	30	40	CGEB	
CC(=O)Oc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1	225788333	KIKZJJKQOWQKSP-UHFFFAOYSA-N	286.331	3.002	30	40	CGEB	
N#Cc1c(N)nc(SCc2ccccc2)nc1C1CC1	225893886	KGWDXZYFUDIXRZ-UHFFFAOYSA-N	282.372	3.100	30	40	CGEB	
C=CCOCCCC(=O)N1CC2(CC2)c2ccccc21	96431213	BXJPVLVAVKAPRI-UHFFFAOYSA-N	271.360	3.048	30	40	CGEB	
C=CCO[C@H]1CC2(CCNCC2)c2cc(F)ccc21	96241679	CSZXRNBIWSYJBD-HNNXBMFYSA-N	261.340	3.094	30	40	CGEB	
C[C@@H]1CC[C@H](N/C(O)=N/CCc2ccccc2O)C[C@H]1C	330819785	CWJIRJZTOBAXKY-NFAWXSAZSA-N	290.407	3.263	30	40	CGEB	
C=C(C)C(=O)OCCC(F)(F)C(F)(F)Br	98210634	GVNONFRLPJCUQE-UHFFFAOYSA-N	293.054	3.119	30	40	CGEB	
N#Cc1ccc(OCCN2CCc3sccc3C2)cc1	57869556	NRHOQNDVERTKLW-UHFFFAOYSA-N	284.384	3.057	30	40	CGEB	
N#Cc1cccc(NC(=O)NC2(C(F)(F)F)CCC2)c1	585140018	ILJITXCSONMSLI-UHFFFAOYSA-N	283.253	3.165	30	40	CGEB	
Fc1ccc(C#CCO[C@@H]2CCCCO2)cc1Cl	2388125	HJKBOUJTDYKEOJ-CQSZACIVSA-N	268.715	3.374	30	40	CGEB	
N#Cc1ccc(COc2ccc(C=O)cc2)c(F)c1	11228751	DGCPHKXNPPUVDD-UHFFFAOYSA-N	255.248	3.089	30	40	CGEB	
N#Cc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	16400562	NJMOALWUPOVOAP-UHFFFAOYSA-N	292.254	3.183	30	40	CGEB	
COc1cc(/C=N/Cc2ccccc2)cc(OC)c1O	17720710	UPLWOTBZXABMGY-GZTJUZNOSA-N	271.316	3.029	30	40	CGEB	
O=C1/C(=C\c2ccccc2[N+](=O)[O-])Cc2ccccc21	1745191	CVCZIDNJPIBPLJ-RAXLEYEMSA-N	265.268	3.417	30	40	CGEB	
N#Cc1ccc(N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)nc1	1776008973	DMJSRGPFPFQQPG-HOTGVXAUSA-N	265.360	3.421	30	40	CGEB	
CN(Cc1cccs1)C(=O)/C=C/c1ccccc1C#N	31526809	VSQWZNURQCRZGE-CMDGGOBGSA-N	282.368	3.292	30	40	CGEB	
Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	8549923	VSASOQVUFYZZTE-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
Cc1nc(C)c(C#N)c(SCc2ccccc2C#N)n1	25052672	RZQCVKROPZMAQN-UHFFFAOYSA-N	280.356	3.129	30	40	CGEB	
N#Cc1cccnc1NCCSc1ccccc1	37854892	CQVSYLTWEBAIBS-UHFFFAOYSA-N	255.346	3.157	30	40	CGEB	
Fc1ccc(C(OC[C@H]2CO2)c2ccc(F)cc2)cc1	3389563	PMNKNFRBIDZMGZ-OAHLLOKOSA-N	276.282	3.470	30	40	CGEB	
C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(C#N)cc1	5020661	GIWPNPXDVXFOID-GZTJUZNOSA-N	280.287	3.303	30	40	CGEB	
C=CCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2	4502643	SUUJJNCTAKOJEH-UHFFFAOYSA-N	284.344	3.259	30	40	CGEB	
C=C(Br)CNC(=O)N(CC(C)C)CC(C)C	69243915	DUFIURZRRBUIRN-UHFFFAOYSA-N	291.233	3.219	30	40	CGEB	
O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1	5533262	GYJFZWUZJTXRMN-VCHYOVAHSA-N	294.310	3.259	30	40	CGEB	
CCN(CCC#N)C(=O)c1c(O)cc(Cl)cc1Cl	95979018	CYDPMSAPQHZPLC-UHFFFAOYSA-N	287.146	3.075	30	40	CGEB	
COc1cc(C)c(/C=N\c2ccc3c(c2)OCO3)cc1OC	408548577	IYSKIIYVGIXWPU-NVMNQCDNSA-N	299.326	3.492	30	40	CGEB	
CCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O	43278760	KGWXXPFJKNBLKP-UHFFFAOYSA-N	287.359	3.395	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1nccs1	225306210	KDHPBAPGORQNNB-UHFFFAOYSA-N	282.166	3.130	30	40	CGEB	
O=COCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083807939	GCEMQTNRTMQBJI-UHFFFAOYSA-N	292.097	3.223	30	40	CGEB	
C[C@@H](C#N)CNC(=O)C1(Sc2ccccc2)CCCC1	71909769	JRPFLTUZGTWIJO-ZDUSSCGKSA-N	288.416	3.367	30	40	CGEB	
N#Cc1ccc(NCc2nc(-c3ccsc3)no2)cc1	12534588	PRLDWJKHQJYWAL-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
N#Cc1ccnc(/C=C/c2cnc3ccsc3c2)n1	89884856	JAYIWWNWSFGDHD-OWOJBTEDSA-N	264.313	3.128	30	40	CGEB	
Cc1cc(C)nc(SCC(=O)[C@@H](C#N)c2ccccc2)n1	28114548	VTVVXRPJROBPLI-AWEZNQCLSA-N	297.383	3.062	30	40	CGEB	
CCn1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)cn1	6490273	YQWRJYJADZGDDX-VOTSOKGWSA-N	292.285	3.401	30	40	CGEB	
Cc1nn(Cc2ccc(C(C)(C)C)cc2)c(=O)c(C#N)c1C	7025204	BBFJYRCPKMIBJD-UHFFFAOYSA-N	295.386	3.078	30	40	CGEB	
C[C@H](c1cccs1)[S@@](=O)CCC(C)(C)C#N	195567950	LNUNKNWPFQITPZ-HWPZZCPQSA-N	255.408	3.498	30	40	CGEB	
CC1(C)OB(c2ccc(-c3ccccc3)cn2)OC1(C)C	197883421	QCJOOAVHVCIHME-UHFFFAOYSA-N	281.164	3.048	30	40	CGEB	
CCc1nc(SCc2cccc(C)c2)nc(N)c1C#N	225891591	ACCZGLVXNSQXGX-UHFFFAOYSA-N	284.388	3.094	30	40	CGEB	
N#Cc1cccnc1NCc1cc(Br)cs1	48354249	LRYROWCHIUQVBU-UHFFFAOYSA-N	294.177	3.389	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1ccc(C)cc1	11860276	RWWIHTGYPWBPKR-YVLHZVERSA-N	271.316	3.391	30	40	CGEB	
COC(=O)c1ccccc1/C=C1/Cc2ccccc2C1=O	16958789	LTOWHIPDSPGRMQ-KAMYIIQDSA-N	278.307	3.296	30	40	CGEB	
C=CCNc1nc(Nc2ccccc2C)c2cnn(C)c2n1	17136021	JNHOOEAINVEOQM-UHFFFAOYSA-N	294.362	3.013	30	40	CGEB	
COc1ccc(C/C(Cc2ccccc2)=N/O)cc1	17160318	WJAAQAIWLRXSPY-BMRADRMJSA-N	255.317	3.311	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1	254532	KGELAANLLIAOIX-MHWRWJLKSA-N	284.271	3.132	30	40	CGEB	
CCc1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	8125978	MNADBVMOABUPSM-UHFFFAOYSA-N	294.354	3.333	30	40	CGEB	
CCCCNC(=S)N/N=C1/C[C@H](C)CC(C)(C)C1	33646117	ONTQVLBAJFCWSG-SPSOFYIISA-N	269.458	3.453	30	40	CGEB	
N#Cc1c(F)cccc1SCCCNc1ncccn1	68772790	WKWVGPKKAIDCJP-UHFFFAOYSA-N	288.351	3.082	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1	2208512	CGRIGFPTFUQKQB-CYBMUJFWSA-N	283.331	3.113	30	40	CGEB	
CCN(CC)C(=O)Nc1ccc(C#N)c(Cl)c1	59290982	NBJZTDIQSIXUNM-UHFFFAOYSA-N	251.717	3.085	30	40	CGEB	
COc1ccc(F)cc1C#C[C@@](C)(O)c1ccccc1	95633663	GSSXRUMREBEDSE-QGZVFWFLSA-N	270.303	3.094	30	40	CGEB	
Oc1cccnc1/N=C\c1c(O)ccc2ccccc12	16676154	PSXBXJNLRFGQPO-ZDLGFXPLSA-N	264.284	3.397	30	40	CGEB	
CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1	19832283	WALDFJYUQFCLEO-UHFFFAOYSA-N	293.370	3.480	30	40	CGEB	
O=C(Sc1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	1762172	QUONRMYWNSQNNX-ZIAGYGMSSA-N	256.326	3.445	30	40	CGEB	
COc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1	4169082	JWTLXOFLYMCGKZ-LLVKDONJSA-N	286.356	3.078	30	40	CGEB	
COc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(F)cc32)c1	32646551	WIPHPSSMGRWEKX-ZROIWOOFSA-N	297.285	3.053	30	40	CGEB	
C/C(=N\c1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O	103044663	AVJUVEFYKAOWKG-HNEYUBDGSA-N	272.348	3.136	30	40	CGEB	
COc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O	17147692	KNIKQAVPAFENMU-DHDCSXOGSA-N	268.268	3.017	30	40	CGEB	
COc1ccc(/C=N/CCc2ccc(OC)c(OC)c2)cc1	2895805	ZQWNPRPQVLKFRJ-CPNJWEJPSA-N	299.370	3.374	30	40	CGEB	
N#C[C@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1	107331881	OPHDHGKWNITORT-ZDEQEGDKSA-N	279.343	3.175	30	40	CGEB	
CCOc1ccc(C#N)cc1NCc1nc(C(C)C)no1	58150626	GDXPNFYWKSEUJD-UHFFFAOYSA-N	286.335	3.075	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1	9337625	KDINSEBWWCXKSO-MRXNPFEDSA-N	280.327	3.145	30	40	CGEB	
O=C(CO/N=C/c1ccco1)Nc1ccc(F)c(Cl)c1	9453343	AAYQIXINKBUAJT-FRKPEAEDSA-N	296.685	3.061	30	40	CGEB	
C/N=C(/NCc1cc2ccccc2o1)NC1CCCC1	72271932	VISXJLWUBCQPLX-UHFFFAOYSA-N	271.364	3.040	30	40	CGEB	
Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NCC#N	97112150	GKOISWQVYDVVDP-VIFPVBQESA-N	275.352	3.432	30	40	CGEB	
CN(C)/C=C/C(=O)c1cc2cc(Br)ccc2o1	97463397	UFYBYIOGVPOGCO-AATRIKPKSA-N	294.148	3.453	30	40	CGEB	
N#CCN1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1	20518502	KWBQFDMCWGGSEX-BBWFWOEESA-N	288.366	3.017	30	40	CGEB	
COc1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1	408906773	KFIDMZREDFJWLU-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
CC1(C)OB(c2cccc(C34CC(F)(C3)C4)c2)OC1(C)C	1083812604	XVUPZZSUKCSXJX-UHFFFAOYSA-N	288.171	3.129	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCC(=O)c1ccccc1	620317735	YTYRMFFWSYWYQD-IYBDPMFKSA-N	283.371	3.359	30	40	CGEB	
C=CCOC(=O)C[C@H](OC(C)=O)[C@H](CC)CC(C)C	1696922	VMIBHDKIGKKZOB-KGLIPLIRSA-N	270.369	3.110	30	40	CGEB	
C=CCN(CC=C)C(=S)NC(=O)c1ccccc1Cl	2136567	PPEAVWKMZLKRHP-UHFFFAOYSA-N	294.807	3.029	30	40	CGEB	
CCc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1	55104066	JYNOTQQIOIWNOT-PTNGSMBKSA-N	277.323	3.467	30	40	CGEB	
COc1cc(/C=N\O)ccc1OCc1ccc(C)cc1	100250281	STTXDXFTIULFQC-YVLHZVERSA-N	271.316	3.391	30	40	CGEB	
C=C1[C@H]2C[C@H]3CC[C@H]2[C@@H](OC(=O)c2ccccc2C(=O)O)[C@H]13	102917847	FVXIKFDJSKTCEW-JERLVFOGSA-N	298.338	3.142	30	40	CGEB	
Cc1nnc(NCCc2cccc(Cl)c2)c(C#N)c1C	24054121	RFGBBVGSHJOMKT-UHFFFAOYSA-N	286.766	3.273	30	40	CGEB	
Cc1ccc(CN(C)C(=O)CCc2ccc(C#N)cc2)o1	24613688	JDHAMZOUXNVJLR-UHFFFAOYSA-N	282.343	3.051	30	40	CGEB	
COc1cccc(Nc2nnc(SCCC#N)s2)c1	7975993	ZTCIMYBSVOCRMR-UHFFFAOYSA-N	292.389	3.296	30	40	CGEB	
CC(C)(C)C1=C[C@@H]2CN=N[C@@]2(C(C)(C)C)C(=O)[C@@]12CO2	5481394	OZXNBXFXQYOLPI-UHNFBRDESA-N	276.380	3.178	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1CCOc1ccc(C#N)cc1	15255449	APOKTKSBJYVDKM-CQSZACIVSA-N	278.355	3.388	30	40	CGEB	
CCCOc1c(C)cc(Br)cc1C#N	225286967	CFHUALJNHJDXIJ-UHFFFAOYSA-N	254.127	3.418	30	40	CGEB	
O=C(O)CC(=O)/C=C/c1cccc(Cl)c1Cl	40442813	BLMPSNHTIINIJJ-SNAWJCMRSA-N	259.088	3.050	30	40	CGEB	
Cc1nc(SCc2ccccc2Cl)nc(N)c1C#N	225890991	BMNLCJIFLXTSDD-UHFFFAOYSA-N	290.779	3.185	30	40	CGEB	
C=CCN1[C@H](c2ccccc2)C[C@@H]2NC(=O)CCCC[C@H]21	95951340	JVXJFSAVWXRRBH-BBWFWOEESA-N	284.403	3.047	30	40	CGEB	
CSC(=NC#N)SCOc1ccc(C)cc1[N+](=O)[O-]	252603406	FQNNFTYYSQUPOA-UHFFFAOYSA-N	297.361	3.173	30	40	CGEB	
CC(/C=C\c1ccccc1Cl)=N/C(S)=N\C(N)=S	17314140	SQDVUMGAGJLCFO-WEWPEUQNSA-N	297.836	3.344	30	40	CGEB	
Cc1cc(CNc2nnc(C)c(C)c2C#N)ccc1F	24055603	RYFOHNQDDMZLNM-UHFFFAOYSA-N	270.311	3.025	30	40	CGEB	
Cc1noc(C(C)C)c1C(=O)Nc1ccc(C#N)cc1	24770599	YREXBANTKVZYEJ-UHFFFAOYSA-N	269.304	3.230	30	40	CGEB	
N#Cc1cccc(COc2ccc(Cl)cc2C(=O)O)c1	37302359	JCKJVNXINKBUDT-UHFFFAOYSA-N	287.702	3.489	30	40	CGEB	
Cc1cccc(/N=C2/C(=O)Nc3c(C)cccc32)c1	6533934	QTSSHMZPCALNJN-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
N#C[C@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1	100376281	ZIRIECLYIZAGCL-AEFFLSMTSA-N	275.307	3.243	30	40	CGEB	
COc1cc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc(OC)c1O	12616331	CVZVLRVUYJAWQL-JNBHKHAOSA-N	292.379	3.006	30	40	CGEB	
N#Cc1ccccc1CN(Cc1ccco1)C1CC1	45004724	LRGBPBGXSOSQQW-UHFFFAOYSA-N	252.317	3.316	30	40	CGEB	
COc1ccc(OC)c(C(=O)/C=C/c2ccco2)c1	28713350	YCQHAENFHDBKMY-FNORWQNLSA-N	258.273	3.193	30	40	CGEB	
C=CCN[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1	18937226	SBQIVAOCCPQOGA-KRWDZBQOSA-N	280.371	3.450	30	40	CGEB	
c1ccc(CN/C(=N\C2CCCCC2)NC2CC2)cc1	72271871	ZMZVPMAVIBBOHW-UHFFFAOYSA-N	271.408	3.217	30	40	CGEB	
C[C@@H](c1cccnc1)N(C)Cc1cc(C#N)cs1	97113709	FSDYHBGDFCJYSS-NSHDSACASA-N	257.362	3.208	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccc(OC(F)F)cc1	3340343	IFWOUBLVCZSBDY-UHFFFAOYSA-N	294.282	3.473	30	40	CGEB	
CC(/C=C\c1ccc(Cl)c(Cl)c1)=N\NC(N)=S	17142565	QGNPTXJJOGCUFV-WZXBGZDFSA-N	288.203	3.216	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)Cc1ccc2ccccc2c1	40357652	RFYAGRIROVIGIT-QGZVFWFLSA-N	266.344	3.191	30	40	CGEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])O2	100796946	NVQZCTRBTYDZTK-OCCSQVGLSA-N	293.706	3.064	30	40	CGEB	
Cc1ccccc1C(=O)N(CCC#N)[C@@H](C)C1CC1	69845871	MEEYLQXNTIVHGG-ZDUSSCGKSA-N	256.349	3.149	30	40	CGEB	
O/N=C(\C[n+]1ccccc1)c1ccc2ccccc2c1	104252626	HUNZGOWVHNGKDJ-ISLYRVAYSA-O	263.320	3.006	30	40	CGEB	
Cc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CC=CCC2)c(C)c1	46930116	LNCBJZQSXCNNJR-ZDUSSCGKSA-N	293.388	3.305	30	40	CGEB	
CC[C@H]1C[C@@H](CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C	103570329	QZJSOUKVUXMPEL-STQMWFEESA-N	291.435	3.490	30	40	CGEB	
CC(C)(C#N)/[N+]([O-])=C/c1ccc(Cl)cc1Cl	1288612	UKKJMRXTYNLNTL-UUASQNMZSA-N	257.120	3.225	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)CO/N=C1/CCCCCN1	3336777	KWOIWDHPGJXAIL-UHFFFAOYSA-N	299.374	3.153	30	40	CGEB	
C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(N(C)C)cc1	3322131	IXODRPLFGLKPSZ-CPYINGDQSA-N	259.397	3.349	30	40	CGEB	
CNc1snc(C)c1/C(O)=N/CCc1ccccc1	12947816	HHPXDFJLFNKJHP-UHFFFAOYSA-N	275.377	3.041	30	40	CGEB	
C=CCn1c(C)cc(-c2csc(CC#N)n2)c1C	6558741	VSZJVGNRPYAPFS-UHFFFAOYSA-N	257.362	3.481	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)cc1	6641691	PQWVNPAFNRAECC-YCRREMRBSA-N	284.311	3.306	30	40	CGEB	
COCCOc1cccc(/C=C/C(=O)c2ccco2)c1	83911850	BUHJLVCPERGELZ-BQYQJAHWSA-N	272.300	3.201	30	40	CGEB	
N#Cc1cccc(Sc2ccc3nccnc3n2)c1	95412193	SMTRUWNIJYAUQZ-UHFFFAOYSA-N	264.313	3.048	30	40	CGEB	
N#Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1Cl	44293078	JBMLNZZOAHLMJP-UHFFFAOYSA-N	273.723	3.234	30	40	CGEB	
N#Cc1ccc(N2CCCCC2=O)c(C(F)(F)F)c1	199774256	RBHAKHLGGUGQFO-UHFFFAOYSA-N	268.238	3.094	30	40	CGEB	
COc1ccc(/N=C/c2ccc(OC(C)=O)cc2)cc1	357301	HIWTZFIUDYPPFO-GZTJUZNOSA-N	269.300	3.371	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\[C@@H]2CC=CCC2)c([N+](=O)[O-])c1	5047842	IQJPFYKQYIYVIO-AHEVQNHNSA-N	290.279	3.257	30	40	CGEB	
Cc1cc(C(C)(C)C)cc(C)c1Cn1cnc(C#N)n1	12817988	JEAPFGGZCSVUKA-UHFFFAOYSA-N	268.364	3.112	30	40	CGEB	
C/C(=N\N=c1\sc2ccccc2n1C)c1ccco1	33826458	AKQYZCUJLOGTMG-YITIUYSNSA-N	271.345	3.158	30	40	CGEB	
CC1(C)C[C@H]2C[C@@](C)(CN2[C@@H]2CCC/C2=N/O)C1	100986898	JEUFIUHDRRQWNJ-ORNXWLJHSA-N	250.386	3.270	30	40	CGEB	
N#Cc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1	35134733	GYVITFOIMNSRCS-UHFFFAOYSA-N	261.284	3.292	30	40	CGEB	
CCOC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	3261776	GDCWEMJYJAYGAB-QMMMGPOBSA-N	264.350	3.313	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1	4599669	BFILIJXBSDOBLK-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
CCN(Cc1cccs1)C(=O)c1cccc(C#N)c1	7269827	PHOYIRDMRLNQNC-UHFFFAOYSA-N	270.357	3.282	30	40	CGEB	
CC(C)(CCC#N)CNc1cccc(-n2cnnc2)c1	95428713	ZGCLWMSYKRGSRQ-UHFFFAOYSA-N	269.352	3.009	30	40	CGEB	
CCCS(=O)(=O)/N=C(\O)Cc1ccc2ccccc2c1	78868919	VDDSRQHWMISPSU-UHFFFAOYSA-N	291.372	3.079	30	40	CGEB	
C[C@@H]1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1	88221616	UTSWJFQNFQWMQN-LLVKDONJSA-N	297.383	3.038	30	40	CGEB	
CC(C)(C)[C@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1	284127751	CPFOWUHQJAQCKB-CQSZACIVSA-N	274.339	3.348	30	40	CGEB	
C=C[C@@H]1CCCCN1C(=O)[C@@](C)(CC(=O)O)CC(C)C	634944753	DIKIMEQHLAUOFJ-CZUORRHYSA-N	281.396	3.081	30	40	CGEB	
C=C[C@@H](C)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1	97199503	CYPTVFMTIQHFTA-NEPJUHHUSA-N	280.437	3.388	30	40	CGEB	
CCC/C(CC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5081207	NMIPEUUEPDMRAB-LCYFTJDESA-N	280.284	3.481	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1F	5108626	XVAJVWMFTQCGGS-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
CC(C)CN(CC(C)C)/N=C/c1cc([N+](=O)[O-])ccc1O	1688656	YALRZEFRXNRKCO-LZYBPNLTSA-N	293.367	3.248	30	40	CGEB	
N#Cc1ccsc1/N=C/c1ccc([N+](=O)[O-])cc1	100478730	LAOYSIRJMBDWMG-RIYZIHGNSA-N	257.274	3.279	30	40	CGEB	
Cc1ccc[n+](CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c1	3121884	IAQGDUKTKSORTG-OIISXLGYSA-N	290.427	3.287	30	40	CGEB	
N#CCOc1ccccc1[C@H]1NN=C(c2ccccc2)S1	59409047	BONVMCAKBIHFSD-INIZCTEOSA-N	295.367	3.286	30	40	CGEB	
CCCN(CC#N)C(=O)Cc1cccc2ccccc12	44372824	KLFPYIOAOXIKJR-UHFFFAOYSA-N	266.344	3.144	30	40	CGEB	
CCOC(=O)c1sc(N/N=C/c2cccs2)nc1C	3961728	HISLEQGUKKIKAS-NTUHNPAUSA-N	295.389	3.136	30	40	CGEB	
C=CCOC(=O)COc1ccc(OCc2ccccc2)cc1	4740095	ZDOAFOUPHROWEW-UHFFFAOYSA-N	298.338	3.374	30	40	CGEB	
C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccccc1	19901661	YRPSRGOIFMXUQK-JZJYNLBNSA-N	293.414	3.228	30	40	CGEB	
OC1=Nc2ccc(Cl)cc2/C1=N\Nc1ccccn1	24036486	QMNHPRMANHUAJG-UHFFFAOYSA-N	272.695	3.153	30	40	CGEB	
N#CCN(C(=O)[C@@H]1C[C@@H]1c1ccco1)C1CCCCCC1	95418708	UJMJCWLGBDJNJL-LSDHHAIUSA-N	286.375	3.458	30	40	CGEB	
N#Cc1ccc(F)cc1CN(Cc1ccncc1)C1CC1	93222259	ZKPLTVFGHOWNEJ-UHFFFAOYSA-N	281.334	3.257	30	40	CGEB	
CN(C)CCC/N=C/c1c(Cl)cccc1Cl	2574903	XZYAUEHGTZLNMC-OQLLNIDSSA-N	259.180	3.364	30	40	CGEB	
CC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1	25106873	OAKXDYAQIFEGNL-UHFFFAOYSA-N	282.255	3.461	30	40	CGEB	
Cc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N	27107336	LMRWXMRKTNYSPA-UHFFFAOYSA-N	280.253	3.363	30	40	CGEB	
Cc1c(/N=C/c2cccc(O)c2O)cccc1[N+](=O)[O-]	273981	LFFUVOIVYZBEIM-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
ON=C1C[C@@H]2CC3(C[C@@H](C1)c1ccccc12)OCCO3	103128730	BPGQCYDEHPIOJN-VXGBXAGGSA-N	273.332	3.015	30	40	CGEB	
O=C(Nc1ccccc1)/C(Cl)=N\Nc1ccccc1	8430974	PUKSXDOBWDDAGI-QGOAFFKASA-N	273.723	3.290	30	40	CGEB	
N#CCSc1nc2ccsc2c(=O)n1-c1ccccc1	14018858	SGDYFARDOMXPKZ-UHFFFAOYSA-N	299.380	3.063	30	40	CGEB	
CCc1ccc(C2=Cc3cc(C)c(C#N)c(=O)n3C2)cc1	5557394	HSLSZVUQFAQUJF-UHFFFAOYSA-N	276.339	3.145	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2ccc(C)c(N)c2)o1	73640368	QODXRPMKLGPIGF-UHFFFAOYSA-N	257.289	3.180	30	40	CGEB	
CC1(C)C[C@H](/N=C(/O)c2c[nH]c3cccnc23)C(C)(C)O1	329849956	NYIGFWLPIQQARX-LBPRGKRZSA-N	287.363	3.214	30	40	CGEB	
CC(=O)c1ccc(C(=O)O[C@H]2CCCC[C@H]2C#N)cc1	97084206	IZXJTELNTOZNCQ-GJZGRUSLSA-N	271.316	3.128	30	40	CGEB	
C=CCOc1ccc(Br)cc1/C=C/[N+](=O)[O-]	6022276	PYYXRANVLYMUIK-AATRIKPKSA-N	284.109	3.261	30	40	CGEB	
N#Cc1cc(NC(=O)NCc2ccco2)ccc1Cl	40023605	ZHAMOFPPFXLODL-UHFFFAOYSA-N	275.695	3.126	30	40	CGEB	
C=CCNC(=O)c1cc(-c2ccncc2)nc2ccccc12	3044579	QAFUPRWLRMZGTG-UHFFFAOYSA-N	289.338	3.213	30	40	CGEB	
Cc1ccccc1/C=C/C(=O)c1ccc2[nH]c(=O)[nH]c2c1	12798458	ZNMSAEWPCDQCMJ-VQHVLOKHSA-N	278.311	3.061	30	40	CGEB	
C=CCn1c([C@@H](CCC(C)C)C[C@H](C)O)n[nH]c1=S	4507322	WIXCHPJNAUNGIL-RYUDHWBXSA-N	283.441	3.417	30	40	CGEB	
Cc1cc(F)ccc1NCC(=O)Nc1cccc(C#N)c1	7978168	SMYVZKGOMVZXMW-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
C=C(C)CNC(=S)N(C)Cc1nc2ccccc2s1	7970387	ZRBRLIWZCHOGQF-UHFFFAOYSA-N	291.445	3.179	30	40	CGEB	
N#Cc1ccc(S(=O)(=O)CCSC2CCCC2)cc1	96450096	GLRJBOBCOXLZHU-UHFFFAOYSA-N	295.429	3.008	30	40	CGEB	
N#CCc1cc(Br)cc(OC(F)(F)F)c1	71867325	WWIWPXWPBQBQIO-UHFFFAOYSA-N	280.043	3.414	30	40	CGEB	
OCc1c(F)cc(C(F)(F)F)cc1C(F)(F)F	38529827	PADSZPQGCXBOSE-UHFFFAOYSA-N	262.124	3.356	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2CCC(F)(F)CC2)cc1	72266195	XEDFISYURDWFCL-UHFFFAOYSA-N	290.331	3.278	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	40913147	YPFHNFMEOSTGHG-LLVKDONJSA-N	267.756	3.026	30	40	CGEB	
Cc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1C	95096103	BGHIJNQNNRLBDI-NEPJUHHUSA-N	260.255	3.322	30	40	CGEB	
Oc1cccnc1N=Cc1c(O)ccc2ccccc12	253618443	PSXBXJNLRFGQPO-UHFFFAOYSA-N	264.284	3.397	30	40	CGEB	
CC(C)(C)/N=C/c1cc(Br)ccc1O	46149	NHQOUGCHFVEMRF-NTUHNPAUSA-N	256.143	3.372	30	40	CGEB	
OC1(C#Cc2ccccc2OC(F)(F)F)CCCC1	95633930	DEXUPHMXOQUALE-UHFFFAOYSA-N	270.250	3.242	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2c1[nH]c2ccccc2c1CCO	5224290	YAUKSCGKZYUZRH-IYOUNJFTSA-N	296.414	3.272	30	40	CGEB	in-vitro
O=C1c2ccccc2CCC[C@]12O[C@H]2c1ccccn1	13283803	UWWBQODQYICANK-IRXDYDNUSA-N	265.312	3.111	30	40	CGEB	
Cc1cc(C)c2c(NCc3ccc(C#N)cc3)n[nH]c2n1	13565854	DXPPEOHYWUGALN-UHFFFAOYSA-N	277.331	3.059	30	40	CGEB	
O=S(=O)(/N=C/c1ccccc1)c1ccc(Cl)cc1	17044555	PAYKCNXNNVFOJV-XNTDXEJSSA-N	279.748	3.148	30	40	CGEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2	5163139	YNWQSBRMOWSMJT-MHWRWJLKSA-N	299.286	3.160	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)Cc2ccncc2)c(C)c1	420100	VYXVWNDWUSPFAJ-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
CN(C)C(=S)N=C(Nc1ccccc1)Nc1ccccc1	1616914	ASMLSTFEFKCSDT-UHFFFAOYSA-N	298.415	3.413	30	40	CGEB	
O=C1C(Cl)=C(Cl)C(=O)c2c(O)cc(Cl)cc21	3123700	ZPTOYDMQEDQTSS-UHFFFAOYSA-N	277.490	3.114	30	40	CGEB	
O=C(/C=C1/NC=Nc2ccccc21)c1cccc([N+](=O)[O-])c1	102228924	OUBLWUTUSRJZOB-OQLLNIDSSA-N	293.282	3.082	30	40	CGEB	
C=CCN(CC=C)/C(CC(=O)C(C)(C)C)=N\CC	104200936	QEPOXRJNKOTUSI-PEZBUJJGSA-N	250.386	3.084	30	40	CGEB	
O=C1/C(=N/c2ccc(F)cc2)c2cccc3c2N1CCC3	12406252	VPWYOSJNFGUNKJ-XDJHFCHBSA-N	280.302	3.239	30	40	CGEB	
C=CCNc1sc(C(=O)c2ccccc2)c(N)c1C#N	2351082	IMABUQMITAWBGJ-UHFFFAOYSA-N	283.356	3.031	30	40	CGEB	
Cc1c(C#N)c(N)n(Cc2ccc(Cl)cc2)c1C	6668598	OUMXANFMFANTQF-UHFFFAOYSA-N	259.740	3.261	30	40	CGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sccc1C#N	9217348	GIEPYAZKRCFPTJ-SECBINFHSA-N	290.319	3.165	30	40	CGEB	
Cc1ccc(C)n1C1CCN(c2ncccc2C#N)CC1	89652251	XNTMPIMFLQNXJO-UHFFFAOYSA-N	280.375	3.213	30	40	CGEB	
O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1cccc(F)c1)O2	85390106	FNGCQWSPVJYSPZ-AUWJEWJLSA-N	284.242	3.140	30	40	CGEB	
CN(C)CC[C@@](C#N)(c1ccc(Cl)cc1)c1ccccn1	5140458	XWFSLFHFPQWKNV-QGZVFWFLSA-N	299.805	3.496	30	40	CGEB	in-vitro
c1ccc2c(c1)CCc1ccccc1N2C[C@@H]1CO1	16524859	ISJPYOAVAUNLDZ-OAHLLOKOSA-N	251.329	3.322	30	40	CGEB	
Oc1ccccc1/C=N\N=C/CCc1ccccc1	16919637	MZTZFSDMDKIZDC-MZGHLJKDSA-N	252.317	3.430	30	40	CGEB	
C#C[C@]1(C(F)(F)F)CCCN1C(=O)OCc1ccccc1	952959485	CEZSNDLPLSBCDU-CQSZACIVSA-N	297.276	3.353	30	40	CGEB	
CCOc1ccc(NC(=O)c2ccc(C#N)cc2)cc1OC	7973335	PFCOWCPDSGMAQV-UHFFFAOYSA-N	296.326	3.218	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccc(OC)cc2O)cc1	4945956	MAWLQXMNFZTBAY-POHAHGRESA-N	284.311	3.306	30	40	CGEB	
C#CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1	32794880	LKRJBFODJHEKDT-SFHVURJKSA-N	292.382	3.325	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OC(=O)c1ccoc1	24464609	DQISZQRUPSHZOK-UHFFFAOYSA-N	277.663	3.032	30	40	CGEB	
CC/C(=N\NC(=S)Nc1ccccc1)c1ccc(O)cc1	12402003	MJWUPCMOVOFSSP-OBGWFSINSA-N	299.399	3.493	30	40	CGEB	
N#CCCN1CCO[C@@H](c2nc(-c3ccccc3)cs2)C1	65474763	WSKZPLJNSMBOEI-OAHLLOKOSA-N	299.399	3.097	30	40	CGEB	
CN(CCC#N)C(=O)C(C)(C)c1cccc(C(F)(F)F)c1	69739755	MFLUMQIYGUECFP-UHFFFAOYSA-N	298.308	3.355	30	40	CGEB	
c1ccc(C2=NN/C(=N\C3CCCCC3)SC2)cc1	7698902	DFUHWCBYIJMHSY-UHFFFAOYSA-N	273.405	3.416	30	40	CGEB	
N#Cc1ccc(CN2CCO[C@@H](c3ccsc3)C2)cc1	89787706	PWSNHOIKEUEVGA-MRXNPFEDSA-N	284.384	3.193	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1Nc1ccc(N)cc1C#N	408712762	OFSVZBSVEWRCGM-UHFFFAOYSA-N	268.276	3.101	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2ccc3nc(O)[nH]c3c2)c1	1505840562	UISZCGMPFSSYCC-LZYBPNLTSA-N	267.288	3.033	30	40	CGEB	
COc1ccc(/C=N/N=c2/sc3ccccc3n2C)cc1	33307838	IHZGAWHFVRBYMO-YLUJPUDGSA-N	297.383	3.183	30	40	CGEB	
Cc1ccc(-n2nc(C#N)c(N3CCCCCC3)n2)c(C)c1	256046843	IKFQCMGNCCJRIH-UHFFFAOYSA-N	295.390	3.136	30	40	CGEB	
CN(CCCC#N)Cc1ccc(Br)cc1	42224082	WUAZSBSKUDWZJX-UHFFFAOYSA-N	267.170	3.185	30	40	CGEB	
O=C1c2ccccc2CC[C@@]12O[C@H]2c1ccc(F)cc1	163820	AOJSZYRQBJDUAE-DLBZAZTESA-N	268.287	3.465	30	40	CGEB	
N#Cc1ccccc1C(Cl)(Cl)c1cnccn1	1624056	JAQHQMKDUWBYMI-UHFFFAOYSA-N	264.115	3.027	30	40	CGEB	
Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1	229998	WLPQXYHZHCARMA-GHRIWEEISA-N	285.416	3.213	30	40	CGEB	
C=CCOc1ccccc1[C@H]1CC(O)=Nc2n[nH]cc21	20735092	PBVJWUJRWWMIIQ-LLVKDONJSA-N	269.304	3.098	30	40	CGEB	
CN(C)c1ccc(/C=C/C=N\N=C/c2ccco2)cc1	8627670	LPIGHWAGOXVJPG-VQQXUIPZSA-N	267.332	3.464	30	40	CGEB	
COc1cccc(/N=C(/C)C2C(=O)c3ccccc3C2=O)c1	104223529	ZVTRNKIQKVMECI-ODLFYWEKSA-N	293.322	3.483	30	40	CGEB	
Cc1ccc(C)c(C(=O)CCC(=O)N(C)C2(C#N)CCC2)c1	67683842	DVULINQSNRZUQD-UHFFFAOYSA-N	298.386	3.171	30	40	CGEB	
C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1	3041163	ONIXBDRIXFCFEY-UHFFFAOYSA-N	280.253	3.155	30	40	CGEB	
N#Cc1ccc(CNc2ncnc3ccccc23)cc1	37749656	HLBKIZLFAXVHAA-UHFFFAOYSA-N	260.300	3.114	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1	5070692	GFFITMCXNVXICV-VCHYOVAHSA-N	295.302	3.307	30	40	CGEB	
Fc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1	408930914	DRXQPNIZSRJHEO-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
Cc1cccc2c1C(=O)N(C)[C@H](c1cccc(C#N)c1)N2	65607364	HUEPOPRVAARZOA-MRXNPFEDSA-N	277.327	3.063	30	40	CGEB	
Cc1ncsc1C(=O)N[C@](C)(C#N)CCc1ccccc1	84065600	IHFXYQUTEJQIKW-INIZCTEOSA-N	299.399	3.096	30	40	CGEB	
CC(C)(C)[C@H](C#N)OC(=O)c1ccccc1Cl	96013289	QDJZCZPOPDCZSS-NSHDSACASA-N	251.713	3.435	30	40	CGEB	
C#CCOc1ccc(NC(=O)N(CC#C)C2CCCC2)cc1	97164707	NPYNYXSZBVDQDS-UHFFFAOYSA-N	296.370	3.108	30	40	CGEB	
N#Cc1cccc(Br)c1NN1CCCCC1	95081198	YTYKYCLXNDIQRQ-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
C[C@H]1Cc2ccccc2N1CCOc1ccc(C#N)cc1	15255452	APOKTKSBJYVDKM-AWEZNQCLSA-N	278.355	3.388	30	40	CGEB	
CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	1713248	SZOCKYDZSPRJPT-UHFFFAOYSA-N	264.372	3.448	30	40	CGEB	in-vitro
N#Cc1ccc(N2CCN(c3ccc(F)cc3F)CC2)cc1	2298092157	IQLBKLBTUJNIFF-UHFFFAOYSA-N	299.324	3.163	30	40	CGEB	
COc1ccc(C)cc1CC(=O)OCc1ccc(C#N)cc1	7163214	VFZAKXRPRBAZOF-UHFFFAOYSA-N	295.338	3.161	30	40	CGEB	
N/C(=N\OC(=O)C1CCCCC1)c1ccccc1Cl	4689588	JFBJHTLLJIHOPX-UHFFFAOYSA-N	280.755	3.084	30	40	CGEB	
CC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O	100366836	FNLMDINMPUBPBS-UPYQULRASA-N	250.338	3.049	30	40	CGEB	
C=CCc1ccc(OCC[C@@H]2CCCCN2)c(OC)c1	42771244	GFISLASBSLMZEN-HNNXBMFYSA-N	275.392	3.335	30	40	CGEB	
N#Cc1ccccc1CSc1nncn1-c1ccccc1	3543871	ZBVQOWJWPCESIJ-UHFFFAOYSA-N	292.367	3.431	30	40	CGEB	
C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccco1)C2	4488721	ISSJKOPBGXJRBJ-NSHDSACASA-N	299.326	3.172	30	40	CGEB	
CCO/N=C1\C(=O)N(c2ccccc2)c2ccccc21	5324525	ZSJNAPVANVAVCH-ICFOKQHNSA-N	266.300	3.106	30	40	CGEB	
C[C@H](C#N)Sc1nnc(NC2CCCCC2)s1	8707488	BHFBGANOMYSORQ-MRVPVSSYSA-N	268.411	3.287	30	40	CGEB	
N#CCCSc1nnc(C2CC2)n1-c1ccccc1	8710495	FUUHKTIKDOLZJT-UHFFFAOYSA-N	270.361	3.150	30	40	CGEB	
C/N=C1/S/C(=C/c2c(C)cc(C)cc2C)C(=O)N1C	408930349	VXUKGRXPEIVLSV-AUIWOQIESA-N	274.389	3.144	30	40	CGEB	
CN(CCCC#N)Cc1ccccc1Br	42223490	OWDBSUJRLXYQGN-UHFFFAOYSA-N	267.170	3.185	30	40	CGEB	
C=CCNC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1	92760144	MKIGQLDYZWFDAU-NVXWUHKLSA-N	270.376	3.283	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC)cc2)C1=O	5718579	BYASIUMMJOIQNP-JLHYYAGUSA-N	289.356	3.308	30	40	CGEB	
Cc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1	12782799	PPNGCHLNFNUYSR-VMPITWQZSA-N	278.311	3.061	30	40	CGEB	
COC(=O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2)cc1	20120504	RCHLLPXYRQDTDA-ATVHPVEESA-N	296.322	3.075	30	40	CGEB	
C=CCN(C)CC(=O)Nc1c(Cl)cccc1Cl	9313589	QFUUJBFFTFXXSE-UHFFFAOYSA-N	273.163	3.050	30	40	CGEB	
CCCCCCCCCC[S@@](=O)CCC(=O)O	100245876	KYCOGPWGXFOPFT-KRWDZBQOSA-N	262.415	3.351	30	40	CGEB	
C#CCN1C(=O)/C(=N/c2ccc(Cl)cc2)c2ccccc21	100397416	AZCVYTBNHJORAT-KNTRCKAVSA-N	294.741	3.441	30	40	CGEB	
C=C(C)C(=O)Nc1nnc(C2CCCCC2)s1	370116	SMDHFGCNLWPULC-UHFFFAOYSA-N	251.355	3.100	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([N+](=O)[O-])o1	2842707	KDSIFMIONBTDPZ-NTUHNPAUSA-N	275.220	3.155	30	40	CGEB	
Cc1cc(C)c(C#N)c(OCc2ccc(Cl)nc2)n1	1387139	AZZPLMPBJNPAJJ-UHFFFAOYSA-N	273.723	3.198	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)cc1	25047975	LGZJICIGCUEJLI-CHWSQXEVSA-N	296.292	3.409	30	40	CGEB	
COc1ccc([C@@H]2CCCN2C[C@H](C#N)CCC#N)cc1	25227508	KAVMDBDEUVUQQM-YOEHRIQHSA-N	283.375	3.276	30	40	CGEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(C(N)=O)cc2)c1	44844448	IHNXVFMQQIHGMS-MDZDMXLPSA-N	294.354	3.211	30	40	CGEB	
C=CCNC(=O)Nc1cccc(Cl)c1OCCOCC	49477311	KAVKKWPZVYICOE-UHFFFAOYSA-N	298.770	3.063	30	40	CGEB	
Cc1ccccc1/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1	5016444	CJFNZRYMUIIMFB-GDNBJRDFSA-N	256.261	3.164	30	40	CGEB	
O=C1/C(=C\c2ccc(O)cc2)COc2ccccc21	39959530	NIGIWYGQQJWVST-XFXZXTDPSA-N	252.269	3.051	30	40	CGEB	
N#Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1	14808438	AQGHWDSZSKVFIC-UHFFFAOYSA-N	275.651	3.307	30	40	CGEB	
C=CCN(C)C1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1	4813608	XKXMGQBSCIPLIA-FMIVXFBMSA-N	292.791	3.428	30	40	CGEB	
O=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCCS1	62716100	BPXYTYHWBVDULC-SNAWJCMRSA-N	296.369	3.028	30	40	CGEB	
CC(C)COc1ccc(Br)cc1C#N	36193477	RAKIUYAOJQVFIN-UHFFFAOYSA-N	254.127	3.356	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	73640128	NCDZJHCMAYJITC-UHFFFAOYSA-N	273.244	3.198	30	40	CGEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC)cc1OC	225941818	APUZWYRFTATTGC-UHFFFAOYSA-N	263.337	3.245	30	40	CGEB	
CC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1	225791138	JUCUNIQIIOIYIX-MRXNPFEDSA-N	290.363	3.099	30	40	CGEB	
C[C@H]1C[C@@H](N/C(O)=N/CCc2ccccc2O)CC[C@H]1C	330819783	CWJIRJZTOBAXKY-IPYPFGDCSA-N	290.407	3.263	30	40	CGEB	
N#Cc1ccnc(NCc2cccc(OCC(F)F)c2)c1	330031870	FHKGCZSXPDULLP-UHFFFAOYSA-N	289.285	3.209	30	40	CGEB	
Cc1ccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)cc1	256048231	RQJFKVVCNUKBJS-UHFFFAOYSA-N	295.390	3.216	30	40	CGEB	
CCCCC[C@@H](O)C#Cc1ccc(OC)c(F)c1	95632214	GECINDBAGSPCPI-CYBMUJFWSA-N	250.313	3.127	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2CCCO2)c(C(F)(F)F)c1	95948555	VFCDEASBEABFBO-JTQLQIEISA-N	270.254	3.168	30	40	CGEB	
Cc1ccc(/C=N\Oc2ncnc3ccccc23)cc1	6029590	ZGVARFSJGJHWDL-GRSHGNNSSA-N	263.300	3.351	30	40	CGEB	
N#Cc1cnc(N2CCC(C(F)(F)F)CC2)c(Cl)c1	78558532	DXBADXDQOHIUDQ-UHFFFAOYSA-N	289.688	3.385	30	40	CGEB	
CCc1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1	3092070	LKLPUTNAKIZRRI-CXUHLZMHSA-N	286.287	3.319	30	40	CGEB	
CC(C)CNc1oc(COc2ccccc2)nc1C#N	108482	WQRAZJFMOCQIRA-UHFFFAOYSA-N	271.320	3.193	30	40	CGEB	
Cc1cc(C)c(/C=N/c2ccccc2C(N)=O)c(C)c1	297089	NUMPVKBMXPFAKH-VXLYETTFSA-N	266.344	3.461	30	40	CGEB	
COc1cccc(/C=C\C(=O)c2ccccc2O)c1O	4934329	GBAMFFILOSWMOO-KTKRTIGZSA-N	270.284	3.003	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@H](c1ccc(F)cc1)c1ccco1	506903	IQBBPFRKRLWGRA-ZFWWWQNUSA-N	287.290	3.253	30	40	CGEB	
CCc1nc2ccccc2n1[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2	100966027	WVEMASYBVFPFEH-OMEMUZMMSA-N	269.348	3.400	30	40	CGEB	
N#Cc1ccc(Cc2cnc(NC(=O)C3CCC3)s2)cc1	24992738	VZVZXVADQJCUTP-UHFFFAOYSA-N	297.383	3.344	30	40	CGEB	
Cc1nc(CN(C)Cc2cn3ccccc3c2C#N)cs1	65301463	GDIQAISOBHSWIP-UHFFFAOYSA-N	296.399	3.208	30	40	CGEB	
C=CC[C@@H](C)[C@H](C)NC1CCN(CC(=C)C)CC1	95422054	XLIHSVFINWTQGV-CABCVRRESA-N	250.430	3.217	30	40	CGEB	
CCS[C@@H]1CCC[C@H](NC(=O)C2(C#N)CCCC2)C1	75093913	FTUYKIULJVEFFO-QWHCGFSZSA-N	280.437	3.251	30	40	CGEB	
O=C(/C=C\c1cccc([N+](=O)[O-])c1)/C=C\c1ccco1	31658681	RPRNVIXEYBJKHT-JPDBVBESSA-N	269.256	3.484	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2cccc3c2ccn3C)n1	76020423	VVPDFJMYXRLPDL-CYBMUJFWSA-N	295.367	3.433	30	40	CGEB	
CC[C@H](O[C@H]1CCC[C@H](C)C1)/C(O)=N/c1nc(C)n[nH]1	80023661	NHTQDQZWCXAKEJ-DLOVCJGASA-N	280.372	3.075	30	40	CGEB	
N#Cc1cn(C(=O)c2ccc(F)cc2)c2ccccc12	49855258	LUIFFOXZKNTEJT-UHFFFAOYSA-N	264.259	3.341	30	40	CGEB	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1OC(C)C	396141435	DIUNOAOAKQTVNP-UHFFFAOYSA-N	290.212	3.390	30	40	CGEB	
Cc1ccc(Oc2ccc(/C(N)=N/O)cc2)cc1C	4183651	UPLBLYBLXFEMEY-UHFFFAOYSA-N	256.305	3.190	30	40	CGEB	
CC(=O)O[C@H]1C[C@H]2C[C@@H]1C/C2=N/Nc1ccc(C)cc1	5031565	FPGUXKDEBXBYMK-WMJUBKKRSA-N	272.348	3.125	30	40	CGEB	
COc1cc(N=C2C=CC(=O)C=C2)c2ncccc2c1	5119397	KYRADUJTAJKUGR-UHFFFAOYSA-N	264.284	3.011	30	40	CGEB	
COc1ccc(/C=C2\C(=O)ON=C2c2ccc(F)cc2)cc1	12420244	YHUSWRGKRSDBMU-GDNBJRDFSA-N	297.285	3.179	30	40	CGEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1	12978650	PTUAWLZITNBEDX-IZZDOVSWSA-N	290.322	3.413	30	40	CGEB	
CCCCOc1ccc(/C=N\N=C(/S)NCC)cc1	5548568	XYJHBSVMEKKODO-WJDWOHSUSA-N	279.409	3.095	30	40	CGEB	
CCOc1cc(/C=N/Nc2ccc(F)cc2)ccc1O	5018914	VUPKQFMYJHEKBP-LICLKQGHSA-N	274.295	3.376	30	40	CGEB	
N#C[C@@H](Cc1cccs1)C(=O)Nc1ccc(F)cc1	419728	HJNFPONWSPBBSE-SNVBAGLBSA-N	274.320	3.208	30	40	CGEB	
CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21	2479156	QNQKVXJSYLAQJW-UHFFFAOYSA-N	279.347	3.229	30	40	CGEB	
C[C@H]1CC[C@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1	4184542	DPGGKDIWMDCOAY-ARFHVFGLSA-N	282.448	3.232	30	40	CGEB	
Cc1ccc(C(=O)COc2ccccc2C#N)cc1[N+](=O)[O-]	4959041	BGKGQAIAKRPOLD-UHFFFAOYSA-N	296.282	3.037	30	40	CGEB	
CC(=O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1	351145	ZZQHOMVRWVHUDH-CXUHLZMHSA-N	284.271	3.254	30	40	CGEB	
COc1ccccc1CN/N=C/C=C/c1ccccc1	20762048	RRJJXZRMULUVOC-CVUDBVLYSA-N	266.344	3.484	30	40	CGEB	
COc1cccc(/C=C2\Oc3ccc(C(=O)O)cc3C2=O)c1	59577158	JJXFKMZKYXWHAU-NVNXTCNLSA-N	296.278	3.010	30	40	CGEB	
CCOc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1	4066970	OMNVEKXPDYRBQG-RQZCQDPDSA-N	281.315	3.418	30	40	CGEB	
O=[N+]([O-])c1cc(O)c(/N=C/c2ccc[nH]2)cc1Cl	4983228	OWDNWYRDVSJSSO-MKMNVTDBSA-N	265.656	3.033	30	40	CGEB	
C=C[C@H](CC(=O)OCCn1nc(C)cc1C)c1ccccc1	89594209	CGNJFNDYHZZEAT-MRXNPFEDSA-N	298.386	3.403	30	40	CGEB	
C#CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1	65999181	PIXWAVOLOPEEJJ-VBKFSLOCSA-N	275.307	3.191	30	40	CGEB	
C=CCNC(=O)N[C@H](C)c1ccc2ccccc2c1	32862644	GLNJIJVPDUWOPB-GFCCVEGCSA-N	254.333	3.386	30	40	CGEB	
N#Cc1c(Cl)nc(Cl)nc1-c1ccccc1	257197846	KUAOUHXSWYLNLJ-UHFFFAOYSA-N	250.088	3.322	30	40	CGEB	
C=CCCO[C@H](C)C(=O)Nc1nc(-c2ccco2)cs1	49341855	XZERFBFRNXFNIM-SNVBAGLBSA-N	292.360	3.323	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1cccc(F)c1)CO2	96993443	OPOUOJQYLDYRTP-GHXNOFRVSA-N	284.286	3.493	30	40	CGEB	
N#CCC(=O)c1c(Cl)cccc1Br	1857794166	DHXZYAUPHFMSCC-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1O	5712207	XGRGMCRUWHUWKR-VGOFMYFVSA-N	277.349	3.002	30	40	CGEB	
CC(=O)c1ccccc1NC(=O)c1ccc(C#N)cc1	6790499	DEUBLTBPJMPZGQ-UHFFFAOYSA-N	264.284	3.013	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]	5277884	JBPHVKCHXMKECM-FNORWQNLSA-N	297.266	3.220	30	40	CGEB	
Cc1ccc(-c2nn(-c3ccccc3)c(N)c2C#N)cc1	31892524	ZKZRLXYXZJKZLD-UHFFFAOYSA-N	274.327	3.302	30	40	CGEB	
C#CC1(O[C@H](O)C(Cl)(Cl)Cl)CCCCC1	1718393	CZFFEFPXWZOXPV-QMMMGPOBSA-N	271.571	3.028	30	40	CGEB	
COS(=O)(=O)C=C(c1ccccc1)c1ccccc1	1723882	YYLPEJRAPGSFLH-UHFFFAOYSA-N	274.341	3.052	30	40	CGEB	
CC1=CC(=Nc2ccc(N(C)C)cc2)C=C(C)C1=O	4366838	NDXVASUMWIIKAV-UHFFFAOYSA-N	254.333	3.300	30	40	CGEB	
C=CCNC(=S)Nc1cc2cccnc2c2ncccc12	6185919	AOCMTESMWWPIAZ-UHFFFAOYSA-N	294.383	3.255	30	40	CGEB	
O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21	344632	HUHLIAHKSFAYJO-UHFFFAOYSA-N	268.243	3.174	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@H]1c1ccccc1	520156	FDCGKNUONSNXOF-RJCHQFKYSA-N	295.294	3.317	30	40	CGEB	
N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1	22005687	AQQVYYRHEMSRRM-QGZVFWFLSA-N	262.356	3.106	30	40	CGEB	in-vitro
N#Cc1cccc(C(=O)c2cncc3ccccc23)c1	45028890	QQTDKPKPKDTUJM-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
Cc1sc(NC(=O)c2cccc(C#N)c2)c(C#N)c1C	13012535	QHFKQGGCEFXMMW-UHFFFAOYSA-N	281.340	3.361	30	40	CGEB	
C=CCN(CC=C)C(=O)NCc1csc(C(C)(C)C)n1	69697170	MTGBXYYBUMJDTP-UHFFFAOYSA-N	293.436	3.324	30	40	CGEB	
Cc1ccc(CO/N=C/C(=O)Nc2ccc(C)cc2)cc1	5752669	PFFXPUYQNGFGCM-WOJGMQOQSA-N	282.343	3.445	30	40	CGEB	
C=CCN(c1cccc(C)c1)S(=O)(=O)c1cccs1	225119863	DEJVLELFBPBRDB-UHFFFAOYSA-N	293.413	3.438	30	40	CGEB	
N#CCCCOc1ccc([N+](=O)[O-])cc1Br	96482528	QZWPGNUFXQPNTQ-UHFFFAOYSA-N	285.097	3.040	30	40	CGEB	
Cc1ccc(C#C[C@](C)(O)c2ccccc2)cc1F	95633713	ZZSKLQQDVRFXJQ-KRWDZBQOSA-N	254.304	3.393	30	40	CGEB	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1Cl	642814778	WHRKUIRRZFYHSP-UHFFFAOYSA-N	266.577	3.256	30	40	CGEB	
N#CCCCCN(CCCO)[C@H]1CCc2ccccc21	71907416	UBNQJGHGNYQXSO-KRWDZBQOSA-N	272.392	3.052	30	40	CGEB	
COc1ccc(Cl)cc1/C=C\C=N\C(C)(C)CO	16920191	SUQXIVLLPFJNPY-GJEPDWHPSA-N	267.756	3.204	30	40	CGEB	
C/C(=N/Nc1cnnc(Cl)c1Cl)c1ccccc1O	17353353	MHWQXKIRCCOPRM-APSNUPSMSA-N	297.145	3.325	30	40	CGEB	
C/C(=N\Cc1ccco1)c1cc2ccccc2oc1=O	5369873	VEFGLAPYDATDDN-GZTJUZNOSA-N	267.284	3.395	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1F	23996288	PHZMELXONKXGOU-NSHDSACASA-N	268.291	3.188	30	40	CGEB	
N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	30306	ZIEDTINTAWGJJS-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1nccs1)C2	532442	GDVQIRCVJXZVOA-QMTHXVAHSA-N	262.378	3.464	30	40	CGEB	
C=CCSc1cc(C(=O)NC2CC2)c2ccccc2n1	31782113	WJJYNAJEGMKLNT-UHFFFAOYSA-N	284.384	3.405	30	40	CGEB	
CN(C)C(=O)c1ccc(NCc2ccc(C#N)cc2F)cc1	11618155	YFNBOCKZLOYFJG-UHFFFAOYSA-N	297.333	3.011	30	40	CGEB	
CN(C)CC#CCOC(c1ccccc1)c1ccccc1	1821071	MCJZKLMMCDJYFD-UHFFFAOYSA-N	279.383	3.358	30	40	CGEB	
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1F	7698968	IEXJDKIHALYLKD-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
O=[N+]([O-])c1cccc(/C(=N/O)Nc2cccc(Cl)c2)c1	13142492	LOPJUGLPZHUWHL-UHFFFAOYSA-N	291.694	3.496	30	40	CGEB	
COc1ccccc1NC(=S)N/N=C/[C@H]1CC=CCC1	7983001	OYNDXYDOJYHBIS-JASJWYONSA-N	289.404	3.324	30	40	CGEB	
N#CC1(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1	76041499	AJSZMGJAUQVDQG-NWDGAFQWSA-N	295.169	3.269	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ccc3ccccc3n2)o1	408992541	AKZCOKXQMGDEOD-GZTJUZNOSA-N	280.331	3.340	30	40	CGEB	
N#Cc1ccc(NCc2coc(-c3ccccc3)n2)nc1	76063549	SGVNNJUYCJRPRH-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1	33438314	XABWWSSKDGCSHG-ZDLGFXPLSA-N	295.302	3.307	30	40	CGEB	
CN(C)c1ccc(/C=N/N2C(=O)C[C@H]2c2ccccc2)cc1	71281392	YFUPPXAVRPYCJD-AMRJIULGSA-N	293.370	3.060	30	40	CGEB	
N#Cc1ccc(CNc2cncc(Br)c2)cc1	89787909	PBTYHRRWTNIICG-UHFFFAOYSA-N	288.148	3.328	30	40	CGEB	
Cc1c(Cl)cccc1-c1ccc(C(=O)NO)o1	226290163	AGTWQHPPEOLDTL-UHFFFAOYSA-N	251.669	3.027	30	40	CGEB	
C[C@H](c1cccs1)N(C)C(=O)c1ccc(C#N)cc1	14196431	PJJVIVPJWABQQI-LLVKDONJSA-N	270.357	3.453	30	40	CGEB	
C=C1[C@H]2Oc3ccccc3[C@@H]1N(c1ccccc1)O2	5600884	RISQKOIRISDKFS-CVEARBPZSA-N	251.285	3.454	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCc1cccs1	32893485	CEIVNSUFMROZGQ-UHFFFAOYSA-N	262.359	3.253	30	40	CGEB	
CC/C(Cl)=N\OC(=O)Nc1ccc(F)cc1F	73330958	XCFSXBDWACVBHR-OQLLNIDSSA-N	262.643	3.476	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1	103342	JWZMZTITAOVKLT-UHFFFAOYSA-N	289.290	3.027	30	40	CGEB	
C=C(C)CN(CC)Cc1nc(-c2ccsc2)no1	40465794	ZAGDKDRATFWDSW-UHFFFAOYSA-N	263.366	3.196	30	40	CGEB	
CN(c1cccc(N=C2CCCCC2)c1)S(C)(=O)=O	8204446	TWROIHJPBHFQKD-UHFFFAOYSA-N	280.393	3.119	30	40	CGEB	
Cc1[nH]c2ccc(C(=O)OCCCC#N)cc2c1C	21734521	ADKXBJROCYCTBQ-UHFFFAOYSA-N	256.305	3.245	30	40	CGEB	
Clc1cccc(Cl)c1CN/N=C/c1ccc[nH]1	9195936	CSBYJPDPURWEJD-FRKPEAEDSA-N	268.147	3.445	30	40	CGEB	
CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1	2766488	KUFKONXSKUORQN-DTWKUNHWSA-N	272.274	3.088	30	40	CGEB	
CCOC(=O)[C@@H](C)/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210213	GEGBQHOGUACZJJ-WSFICINOSA-N	264.365	3.137	30	40	CGEB	
CN1/C(=C\C=N\Nc2ncccn2)C(C)(C)c2ccccc21	44665933	JMQBPNXULPRZOP-SDKQQHSKSA-N	293.374	3.186	30	40	CGEB	
CCCc1nc(C#N)c(NCCc2ccc(OC)cc2)o1	27664024	MEBPNPGHJYVXBU-UHFFFAOYSA-N	285.347	3.162	30	40	CGEB	
COc1ccccc1Nc1nnc(S[C@H](C)C#N)s1	3494530	VXOUFJINYMMQDC-MRVPVSSYSA-N	292.389	3.294	30	40	CGEB	
Cc1cc(/C=C/C(=O)c2cn(C)nc2C)ccc1F	78442952	QQFMHQRFAMGIRO-FNORWQNLSA-N	258.296	3.072	30	40	CGEB	
CCSC1(CNc2cccc(F)c2C#N)CCOCC1	96420997	PGACUSHNXJFUCP-UHFFFAOYSA-N	294.395	3.412	30	40	CGEB	
CN(C)c1ccc(/C=C\C=N/N=C\c2ccco2)cc1	16919190	LPIGHWAGOXVJPG-NAWGYLSISA-N	267.332	3.464	30	40	CGEB	
CN(C)[C@@H](CNCc1cccc(C#N)c1)c1ccsc1	45822224	ZJXHZEVYZOELDO-INIZCTEOSA-N	285.416	3.012	30	40	CGEB	
CCCCCN/N=C/c1c(C)nn(-c2ccccc2)c1O	6592115	ITOLPNPYWMNLMV-LDADJPATSA-N	286.379	3.000	30	40	CGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1C[C@H]1C1CC1	89632278	KQNXFYCENBIQSO-IRXDYDNUSA-N	267.372	3.003	30	40	CGEB	
C=CCN/C(S)=N/N=C/c1c(Cl)cccc1Cl	6158459	LJGGLEVLUJQHMF-VIZOYTHASA-N	288.203	3.389	30	40	CGEB	
CO[C@H]1C=C[C@@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N	4568264	HSQRNZAXHVEEGQ-VNQPRFMTSA-N	266.344	3.199	30	40	CGEB	
N#Cc1ccccc1CNc1cc(CO)ccc1Cl	75722739	GXXZIRPRPYDHGA-UHFFFAOYSA-N	272.735	3.316	30	40	CGEB	
N#Cc1ccc(COC(=O)c2cc3ccccc3[nH]2)cc1	5531688	ISXGUURZXKHDFF-UHFFFAOYSA-N	276.295	3.397	30	40	CGEB	
N#CC(F)(F)c1ccc(Br)c(F)c1	307463116	GNPLNIPVYQSMSI-UHFFFAOYSA-N	250.017	3.204	30	40	CGEB	
N#C[C@H]1CCCC[C@@H]1OC(=O)c1nccc2ccccc12	71905075	FAZHNMBAWFDMDO-HIFRSBDPSA-N	280.327	3.474	30	40	CGEB	
COC(=O)/C(=C\c1cccc(Cl)c1Cl)C(C)=O	21992073	QQXPSPWWWCQBFM-TWGQIWQCSA-N	273.115	3.139	30	40	CGEB	in-vitro
N#Cc1ccc(N2CCC(N3CCCC3)CC2)cc1Cl	98018547	JLLUXFRVFURZIY-UHFFFAOYSA-N	289.810	3.276	30	40	CGEB	
N#CCN[C@H](c1cccc(C(F)(F)F)c1)C1CC1	95987515	AUOHHYSIQAHPBN-LBPRGKRZSA-N	254.255	3.270	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)c1cc(C(C)=O)c[nH]1	32768824	KUJHULSQFVRKFT-UHFFFAOYSA-N	288.372	3.107	30	40	CGEB	
C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1	39079925	ZZANNDBAWDILOJ-UHFFFAOYSA-N	257.296	3.187	30	40	CGEB	
N#CC1(c2nc(COc3ccccc3F)no2)CCCC1	188329966	QSRBQPIKWDJARN-UHFFFAOYSA-N	287.294	3.123	30	40	CGEB	
Cc1nc(SCCC#N)c(C#N)c2c1CCCC2	85565050	YAKXEMYXVUYKDN-UHFFFAOYSA-N	257.362	3.146	30	40	CGEB	
COc1ccccc1CCC(=O)c1cccc(C#N)c1	2516448	DWOHWCMVAJEBAJ-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
COc1ccc(C(C#N)c2ccc(OC)cc2)cc1	1665650	UYVKMNROFWNHHB-UHFFFAOYSA-N	253.301	3.359	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1	8161887	KXTIWHFOWNXWMA-HOCLYGCPSA-N	268.360	3.211	30	40	CGEB	
C[C@@H](CC#N)n1nc(C(F)(F)F)c2c1CCCC2	12395610	CKPDLECWDNLGIY-QMMMGPOBSA-N	257.259	3.255	30	40	CGEB	
CCCCOc1ccc(/C=N/NC(=S)SC)cc1	3137086	JCASNAALBLHWQO-GXDHUFHOSA-N	282.434	3.437	30	40	CGEB	
COc1c(C#N)cc([N+](=O)[O-])cc1Cc1ccccc1	57352767	WIASNKVZUIBAOL-UHFFFAOYSA-N	268.272	3.066	30	40	CGEB	
Cc1cc([C@@H]2CCCN2CCOc2cccc(C#N)c2)on1	44975835	JTFNJUGVMMEQSU-INIZCTEOSA-N	297.358	3.071	30	40	CGEB	
CC(C)n1cc(C(=O)/C=C/c2cccc(O)c2)cn1	58332445	DEGYCCMCJMMLFF-VOTSOKGWSA-N	256.305	3.066	30	40	CGEB	
Cc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1	4066969	OQJLAMLATXOXDI-LZYBPNLTSA-N	251.289	3.328	30	40	CGEB	
CN(CCOc1cccc(Cl)c1)c1ncccc1C#N	14078857	WDXCFNUKZFYNPQ-UHFFFAOYSA-N	287.750	3.122	30	40	CGEB	
O=C1C[C@H](c2ccccc2)CC2=N[C@H]3CCCC[C@@H]3NC=C12	5342918	QHHVMULABNCBPL-PVAVHDDUSA-N	294.398	3.372	30	40	CGEB	
C(=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1	34150549	VYIMTYRAXWNXFU-BGSCIDCASA-N	292.386	3.326	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1ccccc1	225874336	RPLIYIMIEYZIKC-UHFFFAOYSA-N	269.348	3.169	30	40	CGEB	
CCOc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1	15122439	APBJOWGYLZPJOJ-UHFFFAOYSA-N	295.342	3.008	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2nc3ccccc3n2C)cc1	7343383	XDANKEMRYPBSBB-LDADJPATSA-N	293.374	3.085	30	40	CGEB	
Cc1ccc(C)c(OCC(=O)Nc2cccc(C#N)c2)c1	559813	VYMSTTFKGGHMFS-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
CCc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1	5172708	BYDFLNWBSHHKHP-UHFFFAOYSA-N	278.355	3.393	30	40	CGEB	
N#Cc1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1	29537634	AGHLWTTTZBJPNO-GOSISDBHSA-N	296.345	3.271	30	40	CGEB	
COc1ccc(OC)c2c1[C@@H]1CC[C@@H]2C12OC2(C)C	101049688	LQINPYLTERKPLJ-UWVGGRQHSA-N	260.333	3.226	30	40	CGEB	
CC(=O)O[C@@]12/C(=N\O)CCCCC[C@H]1c1ccccc12	103875420	QHNXIXKNGVLYPZ-XKLHNDIHSA-N	273.332	3.337	30	40	CGEB	
CCCCCCCCCNC(=O)C(=O)Nc1ccccc1	105453321	CKSGNRRHWCJWKV-UHFFFAOYSA-N	290.407	3.492	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2cn(C)nc2C(C)C)o1	44026262	ZDLKPOLTYSJUBV-VOTSOKGWSA-N	258.321	3.341	30	40	CGEB	
COc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O	27474009	RATRPKCLBWICJP-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
N#Cc1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1	4519763	ATEMAMBKPZLBCC-UHFFFAOYSA-N	258.281	3.198	30	40	CGEB	
Cc1c(Cl)cccc1NCC(=O)N[C@](C)(C#N)C(C)C	15290591	ABNNQBFALOFRHM-OAHLLOKOSA-N	293.798	3.115	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1O	7743607	HZBLJZNQIGZHMZ-GORDUTHDSA-N	298.294	3.026	30	40	CGEB	
N#C[C@@H]1CCCC[C@H]1OC(=O)c1nccc2ccccc12	71905077	FAZHNMBAWFDMDO-DZGCQCFKSA-N	280.327	3.474	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(=Nc2ccccc2N)CC1	85347916	VPFRITYFCWYETA-UHFFFAOYSA-N	289.379	3.372	30	40	CGEB	
COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1O	31939362	XYFHFTMMDCERTL-SXGWCWSVSA-N	299.355	3.457	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCC2)n1Cc1ccccc1F	225865443	BAMKFJGGPWYGKT-UHFFFAOYSA-N	298.365	3.120	30	40	CGEB	
CCCCCNC(=S)Nc1ccc(CC#N)cc1	225377890	PNUKGUIWTOJWPJ-UHFFFAOYSA-N	261.394	3.229	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(-c2ccccc2)o1	226256100	DEULYZKYRHLTIM-PKNBQFBNSA-N	252.269	3.136	30	40	CGEB	
CCCOc1ccc(NC(=O)C(C)(C)OCC)cc1C#N	225814039	DHMVMKWXTGPCSA-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
Cc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1C	95096104	BGHIJNQNNRLBDI-VXGBXAGGSA-N	260.255	3.322	30	40	CGEB	
COc1cccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)c1	96346086	WOPCKKIVXHSPIX-UHFFFAOYSA-N	297.358	3.458	30	40	CGEB	
C=CCN(CC=C)C(=O)c1nc2ccccc2s1	5127227	GLDOQIBIBHNQED-UHFFFAOYSA-N	258.346	3.111	30	40	CGEB	
Cc1ccc(C#N)c2sc(-c3ccccc3)c(O)[n+]12	12249832	YGTBHTNNLOBLEC-UHFFFAOYSA-O	267.333	3.040	30	40	CGEB	
CCOC(=O)c1ccc(/N=C\[C@@H]2CCCCC2=O)cc1	16891148	LQSVKENMAXZZIF-MFVBVHDHSA-N	273.332	3.325	30	40	CGEB	
O=C(/C=C\c1cccs1)c1ccc(O)c(C(=O)O)c1	17109086	IIIKXJSCHFNQCQ-XQRVVYSFSA-N	274.297	3.048	30	40	CGEB	
O/N=C1\CCCCCCCCCC[C@@H]1Nc1ncn[nH]1	5567040	GTRCGLZZZXUEET-NHLWYUBBSA-N	279.388	3.330	30	40	CGEB	
CCCCCCCSc1ncnc2n[nH]cc12	1641544	UKSDANWUJMXQJX-UHFFFAOYSA-N	250.371	3.415	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1	290135	FXVSKLPRENXYFM-SZLZGVTBSA-N	296.326	3.328	30	40	CGEB	
CSC1=N[C@H](c2ccccc2)C(C(C)=O)=C(C)N1C	6654909	GJIVHDVOSJVWKG-CQSZACIVSA-N	274.389	3.255	30	40	CGEB	
COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(F)cc32)cc1	32646553	ZXKNDKPGZMPALD-ZROIWOOFSA-N	297.285	3.053	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1	2633173	MQJSEXITNDSVQX-UHFFFAOYSA-N	294.207	3.367	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1	8161878	KXTIWHFOWNXWMA-GOEBONIOSA-N	268.360	3.211	30	40	CGEB	
C/N=C(\Nc1ccnn1C(C)C)c1ccc(F)cc1	4218541	GIKJWWIQTLRWEN-UHFFFAOYSA-N	260.316	3.092	30	40	CGEB	in-vitro
CC(C)(C)[C@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1	78670302	WKPMRPGGSFKPCS-GFCCVEGCSA-N	286.297	3.396	30	40	CGEB	
C[C@@H](NCC#N)c1ccc(Oc2cccnc2)c(F)c1	97033531	AGAYACHGGWLOLE-LLVKDONJSA-N	271.295	3.187	30	40	CGEB	
Cc1ccc(/N=C/c2ccc(C(N)=S)cc2)cc1	17919374	ZEFZPCKVMIHZBN-LICLKQGHSA-N	254.358	3.380	30	40	CGEB	
CCCc1c(C)nc(N)c(C#N)c1-c1ccc(OC)cc1	19848179	HDEIDNLPJKRMDR-UHFFFAOYSA-N	281.359	3.472	30	40	CGEB	
N#Cc1ccc(C2OCC3(CO2)C[C@@H]2C=C[C@H]3C2)cc1	3852118	ORCUKOWJOPYZGJ-XNGJBWTFSA-N	267.328	3.186	30	40	CGEB	
Cc1ccc(-c2nnc(S)n2/N=C\c2ccco2)cc1	4889092	QTDPFMQEMAEIJH-DHDCSXOGSA-N	284.344	3.017	30	40	CGEB	
Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N	1398230	PBTMUXAPLIAHBK-UHFFFAOYSA-N	292.360	3.437	30	40	CGEB	
Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1csnn1	44026807	GDNFRGZXIYCOIS-AATRIKPKSA-N	293.417	3.497	30	40	CGEB	
N#CC[C@H]1CCCN1Cc1ncc(-c2ccccc2)o1	48346066	JXLGYZLZLXCRLP-CQSZACIVSA-N	267.332	3.220	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	7548321	MNIMSVBEVYEXIK-JTQLQIEISA-N	290.319	3.102	30	40	CGEB	
N#CCCSc1nnc2c(Cl)cc(Cl)cn12	6590371	HBUAHOTUNMLHRH-UHFFFAOYSA-N	273.148	3.042	30	40	CGEB	
C=C(C)CNC(=O)N[C@@H](C)c1ccc(-n2ccnc2C)cc1	119367676	RBBZSGQCHFITSU-ZDUSSCGKSA-N	298.390	3.117	30	40	CGEB	
N#CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21	33530937	XBOCIMDFDHHLLA-KAMYIIQDSA-N	276.295	3.082	30	40	CGEB	
C=CCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1	89065176	DEHWQBGYEBKYPX-UHFFFAOYSA-N	283.368	3.055	30	40	CGEB	
N#Cc1ccccc1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1	16449178	YCNJAGHVOCCVBA-UHFFFAOYSA-N	292.254	3.183	30	40	CGEB	
CCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N	19900933	QYELKTQTNXXSRV-UHFFFAOYSA-N	286.385	3.248	30	40	CGEB	
C=C(C)[C@@H]1Cc2nc(NC(=O)c3ccccc3)nc(C)c2C1	517983	DVXIGDWGOQJSOW-AWEZNQCLSA-N	293.370	3.328	30	40	CGEB	biogenic
N#C[C@H]1[C@H]2c3ccccc3[C@H](c3cccc(C=O)c32)[C@H]1C#N	3055772	HMFYKDUPZNZYQX-QFHJOOASSA-N	284.318	3.369	30	40	CGEB	
N#Cc1ccc(C2OCC3(CO2)C[C@H]2C=C[C@@H]3C2)cc1	3852119	ORCUKOWJOPYZGJ-DFULUXCASA-N	267.328	3.186	30	40	CGEB	
CCOc1cc(/C=N/Nc2ccccc2)ccc1O	6656538	HLQUFLYPEURYBR-LFIBNONCSA-N	256.305	3.237	30	40	CGEB	
CC/C(=C\C(=O)c1cccnc1)Nc1cccc(O)c1	6855016	MJQVVYUKGRNDJJ-JLHYYAGUSA-N	268.316	3.376	30	40	CGEB	
CC[C@H](C)C(=O)OC[C@@H](C#N)Cc1cccs1	89942161	RPAYIDKVJJCGPK-WDEREUQCSA-N	251.351	3.020	30	40	CGEB	
COc1ccc(/C(C#N)=N\c2ccc(N(C)C)cc2)cc1	104110488	ZIWOGSZJDNCZKG-ZPHPHTNESA-N	279.343	3.406	30	40	CGEB	
O=C1Nc2ccc3sc4ccccc4c3c2/C1=N/O	6000123	LMKJEZSZAVZNQK-UHFFFAOYSA-N	268.297	3.185	30	40	CGEB	
CCOc1cc(/C=N/c2c(C)n[nH]c2C)ccc1OC	408974851	HMFHYBBNYKDRRH-CXUHLZMHSA-N	273.336	3.184	30	40	CGEB	
Cc1ccc(Cl)cc1/N=C/c1c(CO)cnc(C)c1O	5110693	NKVLUEKKCCGPON-CNHKJKLMSA-N	290.750	3.300	30	40	CGEB	
COc1cccc(C(=O)/C=C\Nc2ccccc2[N+](=O)[O-])c1	4819978	SJTBDNQAWHYCKT-KTKRTIGZSA-N	298.298	3.412	30	40	CGEB	
C=CC[C@@H](C)[C@@H](C)NCc1ccc(-n2ccnc2C)nc1	95967378	AGJXUEDOJOXLFZ-ZIAGYGMSSA-N	284.407	3.266	30	40	CGEB	
N#CCCCSc1nc2ccccc2c(=O)n1C1CC1	7860676	DDSWQLHQGZNPNI-UHFFFAOYSA-N	285.372	3.127	30	40	CGEB	
CC(C)[C@H](C#N)NC(=O)Cc1ccc2ccccc2c1	70979855	UIWKRNRAJLGXLG-INIZCTEOSA-N	266.344	3.047	30	40	CGEB	
C#CCOC(=O)c1cc(-n2cccc2)ccc1N(CC)CC	226279146	BZVYLGUCTCBQTE-UHFFFAOYSA-N	296.370	3.114	30	40	CGEB	
CCCCCCCCCCCCC(=O)OC[C@@H](O)CO	95669491	CLRCAFAXMVNJRH-HNNXBMFYSA-N	288.428	3.194	30	40	CGEB	
COc1ccc(/C=C2/COc3ccc(F)cc3C2=O)cc1	83294262	LIDPRYUHQZXNJU-WQLSENKSSA-N	284.286	3.493	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1NC1=CC(=O)CC(C)(C)C1	5302693	DLRKBEMRRJRRMO-UHFFFAOYSA-N	290.319	3.288	30	40	CGEB	
C=C(C)c1c(C)c(C#N)c2nc3ccccc3n2c1O	5955848	YOPUYZSMGSVKEX-UHFFFAOYSA-N	263.300	3.406	30	40	CGEB	
Cc1ccc(/C=N/OCc2ccccc2C#N)cc1	15553740	NNKJPLCAIVCUCV-WOJGMQOQSA-N	250.301	3.417	30	40	CGEB	
C/C(=N/N(C)C(=S)Nc1ccccc1)c1ccccn1	17106010	YTPOFOXZXJCNCU-PDGQHHTCSA-N	284.388	3.134	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1OC	3909423	YRONOUXWYIBQQO-LICLKQGHSA-N	297.314	3.291	30	40	CGEB	
Cc1cc(C)cc(NC(=O)[C@@H](C#N)Cc2cccnc2)c1	420104	QNDXBRIYXFHDAV-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2cccnc2)c([N+](=O)[O-])c1	12634808	CPBQIJVFWZMYLX-AWEZNQCLSA-N	294.314	3.203	30	40	CGEB	
C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccccc1	4792459	MRGAGDMCVDFJLP-WJDWOHSUSA-N	254.289	3.221	30	40	CGEB	
C[C@H]1CCCCN1C(=O)[C@@]12CC[C@](C)(/C(=N/O)C1)C2(C)C	100867685	SJHUAJBYDXCEGC-SUCMNXOVSA-N	292.423	3.434	30	40	CGEB	
CCCCCCCNCc1cnc(NC(C)C)nc1	103596415	YXTGNEXNRPNMTO-UHFFFAOYSA-N	264.417	3.357	30	40	CGEB	
N#Cc1c(NC(=O)C2CCCCC2)cn2ccccc12	28047805	DDIMYWLLLOUTSZ-UHFFFAOYSA-N	267.332	3.330	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)NC1CCCC1	408708361	YHKUZELQPCYDJR-UHFFFAOYSA-N	296.455	3.302	30	40	CGEB	
Cc1ccccc1[C@@]1(C#N)Cc2ccccc2C(=O)O1	3847777	INUHYCNEDFTBJX-KRWDZBQOSA-N	263.296	3.127	30	40	CGEB	biogenic
O=C1C=C(NCc2cccc(Cl)c2)C(=O)c2ccccc21	4701727	QAHDNAYXOSOIRU-UHFFFAOYSA-N	297.741	3.393	30	40	CGEB	biogenic
N#Cc1cccc2cccc(I)c12	71256863	JDRSIGWMWJYQPW-UHFFFAOYSA-N	279.080	3.316	30	40	CGEB	
C=CCOc1ccc(CNC2CCC(O)CC2)cc1Cl	66969759	YOMDDDAJFMWKOE-UHFFFAOYSA-N	295.810	3.298	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCCCC)cc1	225374365	TWFBVWXOOWCCKO-UHFFFAOYSA-N	264.394	3.338	30	40	CGEB	
N#CCCN(CC(F)(F)F)C(=O)CC1=CCCCC1	79013962	TYUQKSCDCOQMLD-UHFFFAOYSA-N	274.286	3.181	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)N(CC#N)c1ccccc1N=C2	13637164	SANXKNCKNATNII-UHFFFAOYSA-N	279.343	3.376	30	40	CGEB	
O=C(/C=C\c1ccccc1)COC(=O)c1ccccc1	17302052	YSSLVHZDCLJFPC-QXMHVHEDSA-N	266.296	3.126	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1	5512725	LJNJGJDGCKTTEG-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
NC1(C#Cc2ccc3ccccc3n2)CCCCC1	19376309	SHZBEVDCSVMCDX-UHFFFAOYSA-N	250.345	3.248	30	40	CGEB	
COCc1cc(C(=O)/C=C/c2cccc(OC)c2)ccc1O	6044618	BDVWQKGIRVKBTP-SOFGYWHQSA-N	298.338	3.443	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	17186011	PGCIBXPDZXVJLK-CXUHLZMHSA-N	299.286	3.009	30	40	CGEB	
Cc1occc1C(=O)Nc1ccc(Cl)c(C#N)c1	40477600	DKGIHOVKWXODIO-UHFFFAOYSA-N	260.680	3.365	30	40	CGEB	
Cc1ccc(C)c(N[C@@]2(C#N)C(=O)Nc3ccccc32)c1	523446	YONWIGYZXOJHOH-QGZVFWFLSA-N	277.327	3.087	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)c1ccco1	507593	MNIJGUAWMPBPFI-ZBFHGGJFSA-N	283.327	3.423	30	40	CGEB	
C=CC[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21	4713946	RYMYDGMKJOXHII-UHFFFAOYSA-N	256.156	3.267	30	40	CGEB	
COc1ccc(OCCOc2ccccc2C#N)cc1	11894011	FTWZILKCLOVSCX-UHFFFAOYSA-N	269.300	3.025	30	40	CGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H]1C[C@H]1C1CC1	89632276	KQNXFYCENBIQSO-DLBZAZTESA-N	267.372	3.003	30	40	CGEB	
CC(C)=CCC/C(C)=C/C=N/Nc1nc(C)cc(=O)[nH]1	12574190	NPUWDCYNVXIUFK-IGXSASHASA-N	274.368	3.169	30	40	CGEB	
CC[C@H](C)n1c(S[C@H](C)C#N)nc2ccccc2c1=O	3410483	XQKDWOZTCSCTKC-WDEREUQCSA-N	287.388	3.372	30	40	CGEB	
N#Cc1cccc(OCc2ccc(C#N)cc2F)c1	19505462	PTJARQYDDZQOPF-UHFFFAOYSA-N	252.248	3.148	30	40	CGEB	
C=CCN(Cc1ccn(-c2ccccc2)n1)C1CC1	95459171	VWAIFQLNZDSITF-UHFFFAOYSA-N	253.349	3.023	30	40	CGEB	
Cn1nccc1/C=C/C(=O)c1cccc(-c2ccncc2)c1	95961157	CUNJFXTUIVTMNP-AATRIKPKSA-N	289.338	3.378	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C#N)[C@@H]2c2ccccc2)cc1	218045737	VGLZIJRZVXYUFJ-ULQDDVLXSA-N	297.379	3.075	30	40	CGEB	
COc1ccc2nc(C)cc(N/N=C\c3cccnc3)c2c1	31760523	ZXVHYKHTAQEISS-ODLFYWEKSA-N	292.342	3.393	30	40	CGEB	
N#Cc1cc(N)c(Sc2ccccc2)n1C[C@@H]1CCCO1	225887780	PDJPJQHJKOOYQT-ZDUSSCGKSA-N	299.399	3.272	30	40	CGEB	
C=CCNC(=O)CCc1ccc(Cl)cc1Cl	44596949	XMQSOQIECOFRLS-UHFFFAOYSA-N	258.148	3.228	30	40	CGEB	
N#CCSc1nc(-c2ccccc2)ccc1C#N	5338512	YIOHLGVSWSFCDI-UHFFFAOYSA-N	251.314	3.236	30	40	CGEB	
Cc1ccc([C@H](O)C#C[C@H](O)c2ccc(C)cc2)cc1	17355171	CZSRHXNXONGJNI-HDICACEKSA-N	266.340	3.074	30	40	CGEB	
O=C(O)c1ccccc1/C=C1/Nc2ccccc2C1=O	1712344	FSMBKPJMPCXMRK-NTEUORMPSA-N	265.268	3.034	30	40	CGEB	
O=C(O)/C=C/c1ccc(/C=N/n2ncc3ccccc32)cc1	3192471	ODFPKPZHEACGFY-XLRUTSMRSA-N	291.310	3.016	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1nc2ccccc2s1	4176915	VTXIOVOFUBTYDJ-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
CC1(C)CC(=O)/C(=C/c2ccc(C=O)s2)C(C)(C)N1	20027315	JDNAZSVGVVSLGN-GHXNOFRVSA-N	277.389	3.064	30	40	CGEB	
C=CCC1=C(C)[C@@H](OC(=O)C2C(C)(C)C2(C)C)CC1=O	2018695	MIZYPRIEDMSCAC-ZDUSSCGKSA-N	276.376	3.446	30	40	CGEB	
C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O	1383890	CUXLJZCGLQCOFH-UHFFFAOYSA-N	295.386	3.087	30	40	CGEB	
Cc1cc2occ(CC(=O)N[C@@H](C)CC#N)c2cc1C	58137068	ZWJWRGKWAITUOA-LBPRGKRZSA-N	270.332	3.011	30	40	CGEB	
Cc1nc(-c2ccccc2)sc1C(=O)O[C@@H](C)C#N	7618913	HBTXPWIWDPUXBM-VIFPVBQESA-N	272.329	3.187	30	40	CGEB	
C#CCN(Cc1csc(CCC)n1)Cc1ccco1	63381324	IUWUMEFJVNAYRI-UHFFFAOYSA-N	274.389	3.324	30	40	CGEB	
COc1ccccc1N/N=C(/C)c1ccc([N+](=O)[O-])o1	7036537	XRSNYFYPDMYUNU-ZROIWOOFSA-N	275.264	3.033	30	40	CGEB	
COc1ccc(/C(C)=N\Nc2nc3ccccc3[nH]2)cc1	33547476	UZEBVQQSSZGJHG-ODLFYWEKSA-N	280.331	3.408	30	40	CGEB	
COc1ccc(C(=O)/C=C(\C)N2CCCCC2)cc1	32100374	OSXVCNZBPHAGOW-OUKQBFOZSA-N	259.349	3.268	30	40	CGEB	
Cc1nc(C#N)c(NCCSc2ccccc2)o1	72238601	QZRAXYITDZEHIY-UHFFFAOYSA-N	259.334	3.059	30	40	CGEB	
CCCCN1C(=O)/C(=N\O)c2ccc(Cl)c(Cl)c21	46084712	QDQLWUMEWZPQDS-GDNBJRDFSA-N	287.146	3.318	30	40	CGEB	
Cc1ccccc1C(=O)[C@@H](C#N)c1ccc(F)cn1	98016227	WMVATWYLXUSEHP-ZDUSSCGKSA-N	254.264	3.019	30	40	CGEB	
C#CCOc1ccc(/C=C/c2cccc[n+]2C)cc1OCC	5002337	JAHFWXCTBZWZMJ-PKNBQFBNSA-N	294.374	3.092	30	40	CGEB	
COc1ccc(/C=C2/CC[C@@](C)(CN(C)C)C2=O)cc1	1625903	WATIVQPOQIUXNJ-IFCKCIONSA-N	273.376	3.009	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1OC	6341198	FXRZUYOVRPPVJO-VQHVLOKHSA-N	293.322	3.472	30	40	CGEB	
O=C1/C(=C\c2ccc(O)c(O)c2)CCc2ccccc21	1736126	WDGCEVWFRVNANF-LCYFTJDESA-N	266.296	3.310	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccs2)c(O)c1	4279057	OTXKDVFOTKPVAI-FNORWQNLSA-N	260.314	3.358	30	40	CGEB	
C#CCn1/c(=N/C(=O)CCC)sc2cccc(Cl)c21	100910380	XUMOMBQVTWACFJ-PEZBUJJGSA-N	292.791	3.217	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc(Br)o2)cc1	38391	PMHRTRIELWCSNB-UHFFFAOYSA-N	291.104	3.166	30	40	CGEB	
COc1cc(/C=C\C(=O)c2ccccc2O)ccc1O	4934330	NGQQEEYHKPKSER-VURMDHGXSA-N	270.284	3.003	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)C(=O)CCC(C)C)c(C)c1	103504735	IZTYRYKXHWMYHG-CQSZACIVSA-N	286.375	3.387	30	40	CGEB	
N#Cc1ccc(COc2cccc([N+](=O)[O-])c2)cc1	8312429	SXLSCXNMVJPGGE-UHFFFAOYSA-N	254.245	3.045	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2	5047763	WJKQIJKAMZWJDI-SXGWCWSVSA-N	294.306	3.398	30	40	CGEB	
C=C(C)CSc1nc(C)c(CCCC)c(=O)[nH]1	8767759	VHMZWUHTPBPBRP-UHFFFAOYSA-N	252.383	3.089	30	40	CGEB	
CCOCCC1(C(=O)Nc2cccc(C#N)c2)CCC1	84801226	MEQRQWIVEUTOJZ-UHFFFAOYSA-N	272.348	3.094	30	40	CGEB	
Fc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1	408931937	SIGAAKZDIAXMGG-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
CC(=O)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O	3066862	AEDIFGFZVMYSMK-UHFFFAOYSA-N	299.282	3.416	30	40	CGEB	biogenic
CCOc1cc(C#N)cc(N)c1OCc1cccc(F)c1	223706547	LLLWFQCUXNKEMT-UHFFFAOYSA-N	286.306	3.257	30	40	CGEB	
CCO/C=C/C(=O)c1ccccc1Br	82545899	PZJOWFCFVCQKCK-BQYQJAHWSA-N	255.111	3.182	30	40	CGEB	
Cc1cccc2cc(C#N)c(N3CCCCC3)nc12	421796	FGTJEANFFRQGOM-UHFFFAOYSA-N	251.333	3.405	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2cccc(Cl)c2)n1	5158103	ZEDBFNKFLZFIFV-OVCLIPMQSA-N	260.728	3.193	30	40	CGEB	
O=C1C=CC(=CC=C2C=CN(CCCCCCO)C=C2)C=C1	5566500	JPHDILWXTQQORW-UHFFFAOYSA-N	297.398	3.430	30	40	CGEB	
CCC/C(=N/Nc1cnnc(O)c1Cl)c1ccccc1	17324621	XZWHHFSGXLTSPK-BOPFTXTBSA-N	290.754	3.452	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1	132850	RXIRUDIOTUUIKB-UHFFFAOYSA-N	275.421	3.148	30	40	CGEB	
C(=N/c1nnc(/N=C/c2ccccc2)[nH]1)\c1ccccc1	18085068	DJVVLEXQKXKHAZ-JYFOCSDGSA-N	275.315	3.306	30	40	CGEB	
CC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1	346354	MFIWMIIMROMGLW-UHFFFAOYSA-N	287.427	3.353	30	40	CGEB	
N#C[C@@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1	1670378	ZIRIECLYIZAGCL-SJLPKXTDSA-N	275.307	3.243	30	40	CGEB	
OC/C=C/[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	2530879	ICPWRRKQWSNHQB-QPHDTYRISA-N	276.098	3.003	30	40	CGEB	
COc1ccc2c(c1)C(=O)C(CC=C(C)C)=C(O)C2=O	4878301	LYJBPZRSCCLQPB-UHFFFAOYSA-N	272.300	3.243	30	40	CGEB	
CCc1nnc(CSc2ccc(C#N)cc2Cl)n1C	95437154	WVEIIKHVWRCLCL-UHFFFAOYSA-N	292.795	3.195	30	40	CGEB	
CCCCCCCC(=O)NCCCCCC(=O)O	100921883	JXHVOGJHTBBLBG-UHFFFAOYSA-N	257.374	3.108	30	40	CGEB	
N#Cc1c(Cl)cc(C(=O)N2CCCCC2)cc1Cl	59842984	RULAORVBWYIDMG-UHFFFAOYSA-N	283.158	3.491	30	40	CGEB	
COc1cc(C#N)ccc1OCC(=O)C1CCCCC1	58438098	FBPMUCQFQMRLQP-UHFFFAOYSA-N	273.332	3.095	30	40	CGEB	
CC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1	13684589	MALXCWOUNXFCNR-MHWRWJLKSA-N	277.437	3.191	30	40	CGEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1ccc(F)cc1)O2	6669733	NKBDFAYAGPENTL-AUWJEWJLSA-N	270.259	3.456	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1cccc(Cl)c1	16890294	URGOTNFQHCCODH-UHFFFAOYSA-N	285.738	3.067	30	40	CGEB	
C=CC[C@H](CC)NC(=O)NCc1coc(-c2ccccc2)n1	225581303	BJVACSDRGBLIBX-AWEZNQCLSA-N	299.374	3.496	30	40	CGEB	
N#CCCCN1CCO[C@H](c2ccccc2C(F)(F)F)C1	96500920	OQJCEVXCFIRPNU-AWEZNQCLSA-N	298.308	3.382	30	40	CGEB	
CC(=O)c1cccc(Nc2ccc(C#N)cc2N)c1	82555548	LZENKLUCBWBIGC-UHFFFAOYSA-N	251.289	3.087	30	40	CGEB	
N#CCSc1ccccc1C(=O)NC1CCCCC1	36398243	ZRTOVZLYADHFCR-UHFFFAOYSA-N	274.389	3.365	30	40	CGEB	
COC(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1	54247715	FVKZTZCLQJCCBC-UHFFFAOYSA-N	282.299	3.316	30	40	CGEB	
Cc1ccccc1NC(=O)[C@H](C#N)Cc1ccsc1	57523243	AKEHILRFEJKCPQ-ZDUSSCGKSA-N	270.357	3.378	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2cnc(Cl)s2)cc1	100280085	YJYIOLKYLNUOIL-MKMNVTDBSA-N	280.736	3.334	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\C2CCCCC2)c([N+](=O)[O-])c1	104069880	UFTIGLAECUEQJG-ZROIWOOFSA-N	277.280	3.255	30	40	CGEB	
N#Cc1nc(-c2cccnc2)oc1NCCc1cccs1	35672293	JUTIYGHLHVYHBD-UHFFFAOYSA-N	296.355	3.324	30	40	CGEB	
Cc1cccc(N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C	28744084	WMQKIPMSYXDYFH-WMLDXEAASA-N	287.407	3.158	30	40	CGEB	
N#Cc1ccc(CN2CCc3ccccc32)c(F)c1	11193030	IUUDGKGSPXNYDH-UHFFFAOYSA-N	252.292	3.260	30	40	CGEB	
Cc1noc(C)c1COc1ccc(C#N)cc1Cl	12769166	VDGCZAJCKVYYRE-UHFFFAOYSA-N	262.696	3.396	30	40	CGEB	
C=CCSc1nnc(Cc2ccccc2)n1CC	58023989	QSNFUCIZKMQTEA-UHFFFAOYSA-N	259.378	3.167	30	40	CGEB	
N#Cc1ccc(NC(=O)CCc2ccccc2C#N)cc1	12831849	WLMKCHBBSZCVCT-UHFFFAOYSA-N	275.311	3.001	30	40	CGEB	
CCCN1CCS/C1=N\c1ccc(F)cc1F	13148124	WJCZCBNASSXXMX-QINSGFPZSA-N	256.321	3.411	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2ccccc2C(=O)O)C1=O	13751630	LXXQIYRAYSJELL-RGAIUGGKSA-N	259.305	3.070	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCc1ccccc1F	6882374	QKXIQEHEZVLVGB-UHFFFAOYSA-N	274.320	3.330	30	40	CGEB	
CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccs2)cc1	7352591	KSMLADFCUIBWFO-RMKNXTFCSA-N	292.381	3.048	30	40	CGEB	
CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1(C#N)CCC1	97081443	GADDIYDMEUJROB-UHFFFAOYSA-N	272.392	3.107	30	40	CGEB	
O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1cccs1	32646561	TWAIQWFAZCLGNK-YFHOEESVSA-N	273.288	3.106	30	40	CGEB	
Cc1cc(C(F)(F)F)nn1-c1cccc(C#N)c1	34484287	CCGSYRHGIZXTOX-UHFFFAOYSA-N	251.211	3.071	30	40	CGEB	
C/C(=N\OCc1cc(F)cc2cccnc12)c1cnn(C)c1	221747054	RQQSPKDSNVDEHO-RGVLZGJSSA-N	298.321	3.048	30	40	CGEB	
C=CCN(CC=C)C(=O)c1cc2cc(F)ccc2[nH]1	69453839	KNXAYVNQVFREPS-UHFFFAOYSA-N	258.296	3.121	30	40	CGEB	
CCCCC[C@H](O)C#Cc1ccc(OC)c(F)c1	95632213	GECINDBAGSPCPI-ZDUSSCGKSA-N	250.313	3.127	30	40	CGEB	
Brc1ccccc1/C=N\Nc1nccs1	31854293	QZSZUVLUNKHIIG-QPEQYQDCSA-N	282.166	3.352	30	40	CGEB	
C=CCn1c([C@@H](C)NC(=O)C(C)(C)C)nc2ccccc21	2460883	KSKSELBSLVFFQA-GFCCVEGCSA-N	285.391	3.446	30	40	CGEB	
CCCCCCCCC1OCC(C)([N+](=O)[O-])CO1	1589791	AGTPVWJOOJSSTR-UHFFFAOYSA-N	259.346	3.145	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)[C@H]2CC=CCC2)s1	100871599	XCLPFZUPOGIZGN-RYUDHWBXSA-N	273.357	3.304	30	40	CGEB	
COC(=O)c1ccc(N/C=C2\CCCCCC2=O)cc1	6570775	XDZWJYFPCVOTBK-ACCUITESSA-N	273.332	3.302	30	40	CGEB	
C=CCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1	8554749	SSRGDGGTKDDZEF-UHFFFAOYSA-N	298.298	3.412	30	40	CGEB	
Cc1ccc(OCC(=O)Nc2sccc2C#N)c(C)c1	10219536	WZEWYHJURAHURQ-UHFFFAOYSA-N	286.356	3.254	30	40	CGEB	
C#CCN(Cc1nccn1CC)[C@H]1CCc2ccccc21	58246959	XWWSJOCTBIXGMV-KRWDZBQOSA-N	279.387	3.026	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1c1cccnc1	12738729	XBUFPENVGISAEB-OAHLLOKOSA-N	294.314	3.203	30	40	CGEB	
Cc1ccc(CC(=O)OCc2cccc(C#N)c2)cc1	7071062	GOAXNJWPWLLOIK-UHFFFAOYSA-N	265.312	3.153	30	40	CGEB	
O=C[C@@H](Cc1ccccc1)C(=O)CCc1ccccc1	31938448	AIKKUBJCVHPFAO-QGZVFWFLSA-N	266.340	3.246	30	40	CGEB	
COc1cccc(CNc2cc(C#N)cc([N+](=O)[O-])c2C)c1	42109509	VLNFOKBDFDAXJK-UHFFFAOYSA-N	297.314	3.396	30	40	CGEB	
CC(C)(C)OC(=O)Nc1sc2c(c1C#N)CCC2	83502243	NOVOBMLKOVNBCT-UHFFFAOYSA-N	264.350	3.455	30	40	CGEB	
Cc1c(C#N)cccc1N/C(O)=N/CC(F)(F)C(F)F	330031654	BZQBFWGZYPAEIH-UHFFFAOYSA-N	289.232	3.093	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@](C)(CC)Cc1ccccc1	5923745	NRQJBGPWJLKSHK-ZBFHGGJFSA-N	259.349	3.348	30	40	CGEB	
O=C(/C=C\Nc1ccccc1C(=O)O)c1ccc(F)cc1	5590710	KSASBVKITYESNN-KTKRTIGZSA-N	285.274	3.332	30	40	CGEB	
CCC(=O)Nc1oc(-c2cccc(OC)c2)cc1C#N	144038	DBLFZQTZIHMSAQ-UHFFFAOYSA-N	270.288	3.175	30	40	CGEB	
Cc1cc(C(=O)OCc2ccc(C#N)cc2F)c(C)o1	11229592	QEXBWYOGYIRDMR-UHFFFAOYSA-N	273.263	3.264	30	40	CGEB	
COc1cccc(/C=N/c2cccc([N+](=O)[O-])c2C)c1O	273972	FXYXERZMBSRVEM-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
C=CCc1cc(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1OC	100449891	NEDGIJPQYZVVLG-IOASZLSFSA-N	285.387	3.342	30	40	CGEB	
CCC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21	1403264	WOEXXXILPYHXIX-VLGSPTGOSA-N	294.310	3.022	30	40	CGEB	
O=C(C[n+]1ccccc1Cc1ccccc1)c1ccccc1	1559953	UHDLPEACZVGEKT-UHFFFAOYSA-N	288.370	3.448	30	40	CGEB	
Cc1cccnc1N/C=C(\Cl)C(=O)C(F)(F)F	3182529	MADURHDUYNJPOK-ALCCZGGFSA-N	264.634	3.014	30	40	CGEB	
Cc1c(COc2ccccc2C#N)cccc1[N+](=O)[O-]	35649084	XKXYMLIFSNTSNH-UHFFFAOYSA-N	268.272	3.354	30	40	CGEB	
CC(C)(C#N)NC(=O)CCSc1ccc(Cl)cc1	69870413	OSZIDLVYCURTPF-UHFFFAOYSA-N	282.796	3.241	30	40	CGEB	
N#Cc1cc(Cl)ccc1N1CCC(n2ccnc2)CC1	71899527	YVVXPYPBRYLODH-UHFFFAOYSA-N	286.766	3.250	30	40	CGEB	
C=C(C)CN[C@@H](C)c1cc(OC)c(OC)cc1F	95985190	UPMSYKWQKZOPPR-JTQLQIEISA-N	253.317	3.070	30	40	CGEB	
O/N=C/c1cc(Cc2ccccc2)cc(Cl)c1O	30714768	KZVUJWLYAIPBKV-CXUHLZMHSA-N	261.708	3.445	30	40	CGEB	
C=CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C	72232705	SQRDVSLNJDVGSP-LLVKDONJSA-N	285.384	3.204	30	40	CGEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccccc2C(N)=O)c1	44844438	CKOFIROATSFGPX-MDZDMXLPSA-N	294.354	3.211	30	40	CGEB	
CC[C@@H](C)n1nc(Cc2cccc(C)c2)c(C#N)c1N	225833075	KASXAIGVSWIQCJ-GFCCVEGCSA-N	268.364	3.207	30	40	CGEB	
Clc1cccc(C#CCO[C@H]2CCCCO2)c1	95631791	GJELDPOWXWVTFB-AWEZNQCLSA-N	250.725	3.235	30	40	CGEB	
O=C1C[C@@H](c2ccccc2)CC2=N[C@H]3CCCC[C@@H]3NC=C12	5342921	QHHVMULABNCBPL-XIRDDKMYSA-N	294.398	3.372	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(OCC#N)cc2)cc1	5852368	XIKUMSVXUDISJH-NYYWCZLTSA-N	293.322	3.494	30	40	CGEB	
COc1cc(C)c(/C=N/Nc2ccccc2)cc1OC	6280529	GIFZERVZEWLWPF-GZTJUZNOSA-N	270.332	3.458	30	40	CGEB	
CCCCNC1=C(Br)C(=O)CC(C)(C)C1	100675793	WANNPLRKNBGRJU-UHFFFAOYSA-N	274.202	3.372	30	40	CGEB	
COc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1	36563281	PAZQVYRQORZNKU-UHFFFAOYSA-N	294.354	3.251	30	40	CGEB	
N#Cc1ccc(C(=O)c2ccccc2CN2CC=CC2)cc1	2515880	YZGTUPOJCGBAAI-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@H](Cc1ccccc1)c1ccco1	209097	KMYJGYUGDSWKGF-GJZGRUSLSA-N	283.327	3.309	30	40	CGEB	
C=CCOc1ccc(C(=O)Nc2ncccc2C)cc1OC	8163250	ILVYBSHSCNOBKY-UHFFFAOYSA-N	298.342	3.216	30	40	CGEB	
C=C(C)CSc1nc(-c2ccc(OC)cc2)n[nH]1	6582176	VRYJTUQKMYCQAZ-UHFFFAOYSA-N	261.350	3.149	30	40	CGEB	
COc1ccccc1[C@@H](C)Nc1ncccc1C#N	15170199	XICOPSCRISNJJE-LLVKDONJSA-N	253.305	3.135	30	40	CGEB	
CC(C)c1nc(C#N)c(N/N=C/c2ccccc2[N+](=O)[O-])o1	15230886	XGOKIVBQMDCLRY-LZYBPNLTSA-N	299.290	3.024	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\c2ccccc2F)ccc1O	33896435	WUKOLGVKWJFPAW-NVNXTCNLSA-N	260.224	3.190	30	40	CGEB	
N#CCCC[S@](=O)c1nc(-c2ccc(F)cc2)cs1	187062072	WJCNSBNTOVMSQS-IBGZPJMESA-N	294.376	3.361	30	40	CGEB	
O[C@@H](c1c(F)cccc1C(F)(F)F)C(F)(F)F	84933501	FILFVZPFBLACAG-ZETCQYMHSA-N	262.124	3.440	30	40	CGEB	
N#CCC(=O)c1cc(Cl)cc(OC(F)(F)F)c1	97446544	NBGQJHRBRSVANS-UHFFFAOYSA-N	263.602	3.335	30	40	CGEB	
N#CCOC(=O)c1ccccc1Nc1ccccc1	16183239	NZZMEYKZNUCWOY-UHFFFAOYSA-N	252.273	3.111	30	40	CGEB	
C=CCN1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@H]1C	5369914	GCJXHLAUPMDQPQ-FMKPAKJESA-N	273.376	3.128	30	40	CGEB	
CN(C)C[C@H]1CCC/C(=C/c2ccc(N(C)C)cc2)C1=O	1643489	MUQYZRDHASIRJD-RTYFKUQISA-N	286.419	3.067	30	40	CGEB	
N#Cc1ccc(C(=O)NCCCC2CCCC2)cc1	31145793	GXMBHMZBZIBIBD-UHFFFAOYSA-N	256.349	3.258	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cccc(C)c1	620309530	AKUSMAMYHCTIMR-IYBDPMFKSA-N	255.361	3.247	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/[C@H]2CC=CCC2)c([N+](=O)[O-])c1	7893729	IQJPFYKQYIYVIO-RSYJBZMQSA-N	290.279	3.257	30	40	CGEB	
Cc1cccc(C(C)C)c1NC(=O)CSCC#N	40088056	JBAZKJUAGCYOJH-UHFFFAOYSA-N	262.378	3.314	30	40	CGEB	
C=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC3	495783	UTGFZUUKOKXBDT-UHFFFAOYSA-N	278.402	3.185	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc(OC)cc1	3244798	LFERZPIKJZQGMN-UHFFFAOYSA-N	262.378	3.066	30	40	CGEB	
Cc1c(/C=C/C(=O)c2cccs2)cc(C#N)n1C	9721221	NVIIZOILVCXIKM-AATRIKPKSA-N	256.330	3.163	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(F)cc2F)c1O	409095689	IHVZREBYJMCEDG-FRKPEAEDSA-N	278.214	3.329	30	40	CGEB	
N#C[C@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	3844672	YOCOPKQGXPKDKF-AWEZNQCLSA-N	252.273	3.445	30	40	CGEB	biogenic
COc1ccc2c(c1)OC/C(=C\c1cccs1)C2=O	4558174	NNTKGBHUVQVJOU-JXMROGBWSA-N	272.325	3.415	30	40	CGEB	biogenic
C=CCOC(=O)c1cc(NC)ccc1N1CCCC[C@@H]1C	226278811	CGKCDKBNTWFEFI-ZDUSSCGKSA-N	288.391	3.450	30	40	CGEB	
C[C@@H]1CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1C/C2=N\O	4024583	AEWFBYKASNEEOD-VTQJRFQXSA-N	296.370	3.073	30	40	CGEB	biogenic
O=C1c2ccccc2CCC[C@]12O[C@H]2c1cccnc1	13283811	PHQUEWTVSXWPHM-IRXDYDNUSA-N	265.312	3.111	30	40	CGEB	
CCCCNc1nc(C)c(-n2cccc2)c(COC)c1C#N	12420175	ILXSMUDDDPQNLG-UHFFFAOYSA-N	298.390	3.411	30	40	CGEB	
CC(C)(C)C1CCC(=NN2C(=O)CSC2=S)CC1	4599607	QDBDUZUKDUQCKP-UHFFFAOYSA-N	284.450	3.439	30	40	CGEB	
CCOC(=O)CSc1nc2cc(C)ccc2cc1C#N	422308	XGFSMZXKICHIGP-UHFFFAOYSA-N	286.356	3.070	30	40	CGEB	
COc1ccc([C@@H](C)NC(=O)C2(C#N)CCCC2)cc1F	32420557	KJSMGFXISWGHBC-LLVKDONJSA-N	290.338	3.095	30	40	CGEB	
C=CCNC(=O)c1ccc(N[C@@H](C)c2ccc(C)o2)nc1	89652451	PPMZDWNEAFWDJI-LBPRGKRZSA-N	285.347	3.072	30	40	CGEB	
COc1ccc(CN/N=C/c2ccc(C)cc2)cc1OC	20196000	AXIPGDZYRCARRI-WOJGMQOQSA-N	284.359	3.136	30	40	CGEB	
N#C[C@]1(Cl)C[C@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@@H]12	100436686	DWICUJLNMFJEDO-FYGCWZCISA-N	272.739	3.152	30	40	CGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccsc1	10131082	MZVQDVLAPCIKPF-LBPRGKRZSA-N	299.399	3.079	30	40	CGEB	
O=C1C=C2CN(Cc3ccccc3Cl)CC[C@@H]2S1	65748340	DJZQIXWGIZIETJ-ZDUSSCGKSA-N	279.792	3.114	30	40	CGEB	endogenous,world
C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O	13122303	XCLSZWBRPIGUBP-CXUHLZMHSA-N	289.266	3.276	30	40	CGEB	
O=[N+]([O-])c1cccc(/C(=N/O)Nc2ccc(Cl)cc2)c1	13143224	NLTBQTWOIHZNBO-UHFFFAOYSA-N	291.694	3.496	30	40	CGEB	
CC(C)(C)N1C(=O)C/C(=N/O)C[C@@H]1c1ccc(F)cc1	5284021	IIUNKZTUHPNEFP-LVLBFHFTSA-N	278.327	3.118	30	40	CGEB	
C=CCNC(=O)c1sc2nc3c(C)cccc3cc2c1N	35313367	BINXPQBRRQWGPZ-UHFFFAOYSA-N	297.383	3.256	30	40	CGEB	
O=C(c1c(F)cccc1F)C(F)(F)C(F)(F)F	236155871	DXNCEZYWNPJSLS-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
CC[C@@H]1CCCCN1c1nn(-c2cccc(C)c2)nc1C#N	256048192	RGUDTHHJMUGHTA-CQSZACIVSA-N	295.390	3.216	30	40	CGEB	
C/C(=N/Cc1ccccc1)NOCc1ccccc1	1585055	WJMLIHSUTJHKBR-UHFFFAOYSA-N	254.333	3.326	30	40	CGEB	
C=CCCN1CCC(COc2ccncc2Cl)CC1	1849464821	JCGUNTTUQHDSBK-UHFFFAOYSA-N	280.799	3.402	30	40	CGEB	
COC(=O)c1cc(Cl)ccc1C(=O)C=C(C)C	575361898	QXAOKNYNZRPVLI-UHFFFAOYSA-N	252.697	3.276	30	40	CGEB	
O=C1C=C(Cc2ccccc2)C(=O)C(Cc2ccccc2)=C1	1556284	OPOCCESRBUQPTA-UHFFFAOYSA-N	288.346	3.476	30	40	CGEB	
Fc1cccc(/C=N\n2c(S)nnc2-c2ccccc2)c1	4679858	BQXZWCHKNUPJFM-YVLHZVERSA-N	298.346	3.255	30	40	CGEB	
COc1ccc([C@@H]2C/C(=N/O)c3ccccc3O2)cc1	104393017	KTYXFISMBDNKHD-GDGUIRGDSA-N	269.300	3.397	30	40	CGEB	
C=C(C)CSc1nnc(Cc2ccc(OC)cc2)o1	39978311	IDDGRECHOVSJKL-UHFFFAOYSA-N	276.361	3.337	30	40	CGEB	
Cc1cc(C(=O)N(C)C2(C#N)CCC2)c2ccccc2n1	69513004	KLFDLZHTXXAPQP-UHFFFAOYSA-N	279.343	3.062	30	40	CGEB	
Cc1sc(-n2c(C)cc(/C=N/O)c2C)c(C(=O)O)c1C	4739644	SGCLRBCTIQYAMK-GIDUJCDVSA-N	292.360	3.279	30	40	CGEB	
C#CCN(C(=O)c1ccnc(SC)c1)C1CCCCC1	68008129	KQMVUUGBDAIFCD-UHFFFAOYSA-N	288.416	3.212	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@H]2c1[nH]c2ccccc2c1CCO	5158010	YAUKSCGKZYUZRH-DEYYWGMASA-N	296.414	3.272	30	40	CGEB	biogenic,in-vitro
CCOC(=O)C1CCC(=CB2OC(C)(C)C(C)(C)O2)CC1	1535640394	AZXRUAJJKCJIBX-UHFFFAOYSA-N	294.200	3.298	30	40	CGEB	
Cc1cc(C#C[C@@](C)(O)c2ccccc2)ccc1F	95632366	JKNOAWSNQCGPCP-QGZVFWFLSA-N	254.304	3.393	30	40	CGEB	
C=CCC1=C(C)[C@@H](OC(=O)/C=C/c2ccccc2)CC1=O	1596336	IDHUQDXVBSBEOO-DVQDXYAYSA-N	282.339	3.477	30	40	CGEB	
COc1ccc(/C=N\N=C\c2ccc(OC)cc2)cc1	4582617	SVAKQZXLNBBOTG-MJZABRMRSA-N	268.316	3.157	30	40	CGEB	
CCc1ccc2c(c1)/C(=N\Nc1ccc(C)cc1)C(=O)N2	8445972	ACSHQBOAWLFMSH-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
CC(=O)OC(C)(C)C#CC[C@@]1(C)CC1(Cl)Cl	6186318	WIFJJXVCBOZAIU-NSHDSACASA-N	263.164	3.306	30	40	CGEB	
CC(=O)Nc1ccccc1OCc1cccc(C#N)c1	7895524	XSYRMEXOHPVMEU-UHFFFAOYSA-N	266.300	3.096	30	40	CGEB	
Cc1ccc(N/N=C2/C(=O)N(C)c3ccccc32)cc1Cl	20755544	UNVOBPYTEICQTA-XDJHFCHBSA-N	299.761	3.441	30	40	CGEB	
COc1cccc(CN(C)Cc2cccc(C#N)c2)c1OC	16378427	NEHVVPNTZZOSSH-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)Nc1cccc2cccnc12	72314429	ALDXWXARCVQLSR-NSHDSACASA-N	268.320	3.001	30	40	CGEB	
CN(C)c1cccc([C@@H]2CCCN2C[C@H](C#N)CCC#N)c1	78947637	BCQPAFRDZHJZTD-YJBOKZPZSA-N	296.418	3.333	30	40	CGEB	
COc1ccc(Cn2nc(C3CCCC3)c(C#N)c2N)cc1	225847645	UJVIUCWZTCAZKW-UHFFFAOYSA-N	296.374	3.051	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1F	15331603	INSTZHXKTZCBOI-LBPRGKRZSA-N	298.317	3.412	30	40	CGEB	
CCN(CC)Cc1ccccc1CNc1ncccc1C#N	40004986	XIZJABQXCRWGBE-UHFFFAOYSA-N	294.402	3.407	30	40	CGEB	
CSc1cccc(/N=C2\C(=O)Nc3ccccc32)c1	6533688	PXDLKHRIQXIFCX-UHFFFAOYSA-N	268.341	3.481	30	40	CGEB	
CCCc1nnc(SCc2ccccc2C#N)n1CC	7604794	VBPLZKZDXYGSPI-UHFFFAOYSA-N	286.404	3.414	30	40	CGEB	
CNc1nc(SC[C@@H](C#N)CCC#N)nc2ccccc12	32848737	YNKXRCGCNVTVHB-LLVKDONJSA-N	297.387	3.207	30	40	CGEB	
C#CC[C@@H](OC(=O)c1ccsc1)c1ccccn1	71905051	CIXVJADNFXOLIB-CYBMUJFWSA-N	257.314	3.065	30	40	CGEB	
C=CCn1c(SC(C)C)nnc1-c1ccccc1O	27532726	XROWDNXTPLGSGT-UHFFFAOYSA-N	275.377	3.337	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccccc1)c1cccs1	12362601	YRGSGWYRBFTXOU-XNTDXEJSSA-N	275.402	3.459	30	40	CGEB	
C=C(C)CN(CC)C(=O)CCc1ccc(OC)cc1	57158093	NMXMZSIRIRROII-UHFFFAOYSA-N	261.365	3.052	30	40	CGEB	
O=c1[nH]c2ccccc2nc1N/N=C/C=C\c1ccccc1	12959440	LTBWHGDBFKIOOV-CVVJEMIOSA-N	290.326	3.034	30	40	CGEB	
Cc1cccn2cc(CN(CC#N)Cc3ccccc3)nc12	69632629	XPHIVEPFUIOUNK-UHFFFAOYSA-N	290.370	3.169	30	40	CGEB	
Cn1/c(=N/N=C/c2ccccc2F)sc2ccccc21	5331259	CRHQYOSNYSIABT-JWEBSOCCSA-N	285.347	3.314	30	40	CGEB	
Cc1ccccc1COC(=O)c1ccc(C#N)cc1	6638341	UJRDQFUGYWQRSF-UHFFFAOYSA-N	251.285	3.224	30	40	CGEB	
COc1ccc(F)cc1COc1ccc(C#N)cc1OC	7470623	BKZARTVVDYGIEX-UHFFFAOYSA-N	287.290	3.294	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCN1CCc2ccccc21	7600826	CKCDQTDGNHDCDA-UHFFFAOYSA-N	297.383	3.011	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(F)c(F)c1	7927543	OMDDAGCXOLMJFB-CQSZACIVSA-N	298.358	3.111	30	40	CGEB	
C=CC[C@H]1NCCc2c(Br)cccc21	19860591	YKZZHYGEVPBAJO-GFCCVEGCSA-N	252.155	3.212	30	40	CGEB	
Cc1ccc(-c2cs/c(=N\N=C/c3ccncc3)[nH]2)cc1	66103901	VUDMSDJBZMZBDI-ZDLGFXPLSA-N	294.383	3.381	30	40	CGEB	
CC[C@H](C)Oc1c(Cl)cc(C=NO)cc1OC	409384295	CNZARSZXZHKOSK-QMMMGPOBSA-N	257.717	3.334	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2ccccc2[nH]1	620317760	ZSYBIIWZRJHHSH-OKILXGFUSA-N	266.344	3.491	30	40	CGEB	
COc1ccc(F)cc1C#C[C@](C)(O)c1ccccc1	95633664	GSSXRUMREBEDSE-KRWDZBQOSA-N	270.303	3.094	30	40	CGEB	
N#Cc1ncccc1Nc1ccc(N2CCCCC2)nc1	290606935	ZWGRNVKWLKCODV-UHFFFAOYSA-N	279.347	3.082	30	40	CGEB	
CO/N=C/c1csc(Nc2cccc(C)c2C)n1	17696812	RABKRHLUKNCNJI-VGOFMYFVSA-N	261.350	3.484	30	40	CGEB	
COC(=O)[C@H]1O[C@]1(C)c1ccc(OCc2ccccc2)cc1	59442505	HVUYKITWZNPBOJ-SJLPKXTDSA-N	298.338	3.053	30	40	CGEB	
CC1(C)CC(=O)C/C(=N\Nc2nc3ccccc3o2)C1	102446011	FENAIJHYZVEVLP-LICLKQGHSA-N	271.320	3.375	30	40	CGEB	
Cc1c(CNCCc2c[nH]c3ccccc23)cc(C#N)n1C	23703169	CMBVYXLWXSDLPT-UHFFFAOYSA-N	292.386	3.019	30	40	CGEB	
N#Cc1cccnc1NCCNc1ccc2ccccc2n1	48302838	IBCYSMLXWKZNAE-UHFFFAOYSA-N	289.342	3.025	30	40	CGEB	
N#Cc1cnc2c(OC(F)F)cccc2c1Cl	19442469	XJAHNXBZKKVNSN-UHFFFAOYSA-N	254.623	3.361	30	40	CGEB	
C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H](c2ccccc2)O1	71827234	FMAFSUVUNDBYDU-ZBFHGGJFSA-N	298.386	3.059	30	40	CGEB	
C[C@H]1CN(C(=O)c2cccc(C#N)c2)c2ccc(F)cc2O1	72296805	NULXDXJDVJXLBJ-NSHDSACASA-N	296.301	3.125	30	40	CGEB	
C[C@H](O)c1cccc(OCCOc2ccccc2C#N)c1	97082565	ZTBSVLVFKHXZQG-ZDUSSCGKSA-N	283.327	3.069	30	40	CGEB	
COC(=O)[C@H](N[C@@H](C)c1ccc(C)o1)c1cccc(C#N)c1	97111244	ZHWPGHDNSBKGTH-BLLLJJGKSA-N	298.342	3.025	30	40	CGEB	
Cn1c(=O)n(C)c2cc(/N=C/C=C/c3ccccc3)ccc21	1505840474	CZJOAOZCYJSEEF-YKIVCEQRSA-N	291.354	3.293	30	40	CGEB	
Cc1ccc(C)c(CNC2=CC(=O)c3ccccc3C2=O)c1	4262824	BAMGJGMVSLXHHE-UHFFFAOYSA-N	291.350	3.356	30	40	CGEB	biogenic
COc1cc2ccc([C@H](C)NCC#N)cc2cc1OC	31947565	ZQVCEOVTNDOCPP-NSHDSACASA-N	270.332	3.031	30	40	CGEB	in-vitro
N#CCCCCOc1ccc(Br)cc1C=O	42214066	ABKDAUUGIZJRFA-UHFFFAOYSA-N	282.137	3.334	30	40	CGEB	
C=C(Br)Cc1cc(OC)ccc1OC	43208793	RVZMOAIGYXJEIL-UHFFFAOYSA-N	257.127	3.155	30	40	CGEB	
CC(C)Cn1nc(Cc2ccccc2Cl)c(C#N)c1N	225834342	VSMXIOHTBQNQFK-UHFFFAOYSA-N	288.782	3.237	30	40	CGEB	
C=CCn1c(Cc2ccccc2)ccc1C(=O)OC	226027880	MEECJFFIWBNVKT-UHFFFAOYSA-N	255.317	3.052	30	40	CGEB	
N#Cc1ccccc1OCC(F)(F)C(F)(F)F	1083811017	MTFDCMKPZWGXMD-UHFFFAOYSA-N	251.154	3.135	30	40	CGEB	
CCCC[C@H](CC)CC(=O)N[C@]1(C#N)CCSC1	71910147	DSQABOHMXPBZSQ-JSGCOSHPSA-N	268.426	3.108	30	40	CGEB	
N#CC1(c2ccccc2)CCN(Cc2ccncc2)CC1	1204076940	BMYWROSKCPZSKF-UHFFFAOYSA-N	277.371	3.139	30	40	CGEB	
CCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	2086059	IFNLYGSCKFFSEF-KBPBESRZSA-N	283.412	3.354	30	40	CGEB	
COc1ccc(C)cc1NC(=O)c1cccc(C#N)c1	5701232	DWLRXBCEBQSWGM-UHFFFAOYSA-N	266.300	3.128	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cccs1	1424264	GYKQSBYFQUKPGP-SECBINFHSA-N	276.357	3.422	30	40	CGEB	
Cc1ccc(C2=NOC(=O)/C2=C\c2ccccc2)cc1	12447726	KKCJFFDBFBWXMI-PTNGSMBKSA-N	263.296	3.340	30	40	CGEB	
O=C1C(C(=O)C2CCCCC2)=C(O)c2ccccc21	2561501	UYDTYCGXFJRLBX-UHFFFAOYSA-N	256.301	3.301	30	40	CGEB	
CCOC(=O)[C@H](C)/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366720	GEGBQHOGUACZJJ-GPBZDPGJSA-N	264.365	3.137	30	40	CGEB	
CNc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1[N+](=O)[O-]	22016438	QJQMMYHAGMRMRM-FNORWQNLSA-N	286.287	3.434	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)C1CCC1	103763986	LWTYJYHQVKUZBK-ZDUSSCGKSA-N	280.327	3.168	30	40	CGEB	
N#CCC[C@H](C#N)CN1CCC[C@@H]1c1cccs1	25229099	NDHIGKMYUIEXBW-CHWSQXEVSA-N	259.378	3.329	30	40	CGEB	
CCOc1ccc(C/N=C/c2ccccc2O)cc1	57411747	DNRMQTZSPVAOGT-SFQUDFHCSA-N	255.317	3.410	30	40	CGEB	
CC(C)c1nnc(NC(=O)/C=C/c2ccccc2C#N)s1	12593722	CPZMDKIEAVMEIQ-BQYQJAHWSA-N	298.371	3.185	30	40	CGEB	
Cc1ccccc1[C@@H](OC[C@@H]1CO1)c1ccccc1	3389599	HSWANLPNPVOYOV-RDJZCZTQSA-N	254.329	3.500	30	40	CGEB	
N#CCSc1nccc(/C=C/c2cccs2)n1	5344546	PBRIJDWPUGWSPV-ONEGZZNKSA-N	259.359	3.324	30	40	CGEB	
CN(C)c1ccc(CNc2cccc(F)c2C#N)cc1	7366208	ASDSKDKPQOTFCB-UHFFFAOYSA-N	269.323	3.375	30	40	CGEB	
N#C[C@H]1C(=S)NC(C(F)(F)F)=C[C@@H]1c1ccccc1	9355841	ZUVHRKMIUIIXEK-NXEZZACHSA-N	282.290	3.287	30	40	CGEB	
C[C@@H]1CN(Cc2cccc(C#N)c2)c2ccccc2NC1=O	72488055	FJEQYPSUEAHYIM-CYBMUJFWSA-N	291.354	3.153	30	40	CGEB	
CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O	409014834	PZMKSKGAFHVXMN-SEEODLKFSA-N	286.356	3.393	30	40	CGEB	
Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1C	408775986	LSJOSSRHJODOOH-BOPFTXTBSA-N	255.365	3.459	30	40	CGEB	
CCn1cc(/C=C2\S/C(=N/C)N(C)C2=O)c2ccccc21	33881002	VVCWAHCYRPLPLG-ASTXAYLFSA-N	299.399	3.193	30	40	CGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(F)ccc1OC	95633639	UHSYGPBLGUAAFN-LRDDRELGSA-N	264.340	3.373	30	40	CGEB	
OC1(C#Cc2cc(F)c(F)c(F)c2)CCCCC1	95632724	LICHGCXTPPFUDK-UHFFFAOYSA-N	254.251	3.151	30	40	CGEB	
C[C@@H](C#N)OCCC(F)(F)C(F)(F)C(F)(F)F	1565670937	ZWKJALLESNRGIG-YFKPBYRVSA-N	267.144	3.138	30	40	CGEB	
C[C@H](CC#N)NC(=O)c1ccnc(SC(C)(C)C)c1	97048220	AJGBZYXVROTLQV-SNVBAGLBSA-N	277.393	3.004	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1	7587001	LDOJSLUMVHEGBG-IZZDOVSWSA-N	293.366	3.419	30	40	CGEB	
O[C@](C#CCN1CCCCCC1)(c1ccccc1)C1CC1	4805077	QBRNKXZNBICJCR-LJQANCHMSA-N	283.415	3.164	30	40	CGEB	
COc1ccc([C@H](C)NC(=O)C2(C#N)CCCC2)cc1F	32420558	KJSMGFXISWGHBC-NSHDSACASA-N	290.338	3.095	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1C	303961	AJIGPVXXJBSPDP-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
N#Cc1oc2ccccc2c1NS(=O)(=O)c1ccccc1	28249203	PCXURGPAJBOJER-UHFFFAOYSA-N	298.323	3.105	30	40	CGEB	
CC(C)Cc1nc(C(=O)[C@@H](C#N)c2ccccn2)cs1	49501181	SQIFEEUVROFEPE-NSHDSACASA-N	285.372	3.227	30	40	CGEB	
CCCCSC(=N)N/N=C/c1ccc(OC)cc1	6072789	UUSXAJGLPMGMRL-XNTDXEJSSA-N	265.382	3.087	30	40	CGEB	
N#Cc1ccccc1NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1	6588002	HIAUFHSJARSAHS-GDBMZVCRSA-N	297.402	3.009	30	40	CGEB	
C/C(=N/Nc1ccc(C(=O)O)cc1)c1cccc([N+](=O)[O-])c1	4699190	NBRBRUXMNHUYBM-YBEGLDIGSA-N	299.286	3.129	30	40	CGEB	
COc1cc(CC#N)c(C2(C#N)CCCC2)cc1OC	4762639	QEIBHAXWQXXUEZ-UHFFFAOYSA-N	270.332	3.105	30	40	CGEB	
N#Cc1cccc(OC(=O)c2cc3c(s2)CCC3)c1	6949009	RJICOWYJLQXIMA-UHFFFAOYSA-N	269.325	3.328	30	40	CGEB	
Cc1c(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(C#N)n1C	15554637	LDYPBWNGYCYYEW-JXMROGBWSA-N	293.370	3.167	30	40	CGEB	
COc1cc2c(cc1OC)C(=O)/C(=C\c1cccc(O)c1)C2	85879182	HEZCAPPRPADRKM-MLPAPPSSSA-N	296.322	3.232	30	40	CGEB	biogenic
COc1ccc(-c2c3c([nH]c(=N)c2C#N)CCCC3)cc1C	408980452	RAGMXKQPOQQMTL-UHFFFAOYSA-N	293.370	3.229	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2cc(C)ccc2O)SC1=S	32109492	IKYNIHTUXIDPIV-WQLSENKSSA-N	291.397	3.088	30	40	CGEB	
CCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1	225873785	IWQUTZSPKQBORI-UHFFFAOYSA-N	275.739	3.042	30	40	CGEB	
N#CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1	48576988	LQJBBWLZJQFHGA-UHFFFAOYSA-N	275.739	3.184	30	40	CGEB	
CCCC[C@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N	225800439	DGYFQVDPGQBKJS-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(F)c1	20473692	YTRUINFSWBCBCB-UHFFFAOYSA-N	271.251	3.218	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/c1ccccn1	101108	RXKWERDYZGNGDB-OVCLIPMQSA-N	277.121	3.300	30	40	CGEB	
CCCCCCCNCc1ccccc1OCC(=O)O	103595379	YFGZVWJFPGSFJV-UHFFFAOYSA-N	279.380	3.210	30	40	CGEB	
N#C[C@@H](C(=O)c1cccnc1)c1cccc(Cl)c1	22054814	NKCUVXMEZYNGKA-CYBMUJFWSA-N	256.692	3.225	30	40	CGEB	in-vitro
CC/N=C(\NCC)NCc1cccc(COC(C)(C)C)c1	66246567	GCFWMNXKLAANIC-UHFFFAOYSA-N	291.439	3.077	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2cc(C)oc2C)s1	10277803	CQNMDDPGOBMXKX-UHFFFAOYSA-N	295.389	3.278	30	40	CGEB	
N#C[C@@H](c1cccc(Br)c1)N1CCCCC1	19934803	QYWQQLYRRBNQOZ-ZDUSSCGKSA-N	279.181	3.500	30	40	CGEB	
N#CCNCc1ccc(-c2ccc(Br)cc2)o1	22076623	KSOICXVZQYZLLH-UHFFFAOYSA-N	291.148	3.322	30	40	CGEB	
C[C@@H]1c2ccccc2CN1C(O)=Nc1cn(C)nc1C1CC1	329634844	UEJCTMDGXWNHJW-LLVKDONJSA-N	296.374	3.420	30	40	CGEB	
CCO[C@H](C)c1nccn1Cc1ccc(F)c(C#N)c1	97378331	YCZMPRZKGLOGKC-LLVKDONJSA-N	273.311	3.040	30	40	CGEB	
N#CC[C@@](O)(c1cc(Cl)cc(Cl)c1)C(F)F	1857793459	OCSDXRMCLZOMPK-SNVBAGLBSA-N	266.074	3.360	30	40	CGEB	
COc1ccc(N/C=C/C(=O)c2ccco2)c(OC)c1	532812	CVPGLVSDSWSXON-BQYQJAHWSA-N	273.288	3.105	30	40	CGEB	
CCOc1ccc(/N=C\c2ccccc2[N+](=O)[O-])c(O)c1	16928770	VLOKVLOQMQCNBA-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
COc1ccccc1Oc1ccc([N+](=O)[O-])cc1C#N	3611778	MVAGPMJEEXKHHM-UHFFFAOYSA-N	270.244	3.267	30	40	CGEB	
N#Cc1cn(CC(=O)NC2CCCCCC2)c2ccccc12	29023	QEEZNFWGRMNAFL-UHFFFAOYSA-N	295.386	3.352	30	40	CGEB	
Cc1cc(C)cc(NC(=O)[C@H](C#N)Cc2cccnc2)c1	420103	QNDXBRIYXFHDAV-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
N#Cc1c(N)nc(S)c(C#N)c1-c1ccc(Cl)cc1	520236	UVNAKEUHQWSNFY-UHFFFAOYSA-N	286.747	3.016	30	40	CGEB	
FC(F)C(F)(F)OCC(F)(F)C(F)(F)F	2560090	RPSFZSRVLPIAMN-UHFFFAOYSA-N	250.060	3.059	30	40	CGEB	
O=C1C=C/C(=N/c2ccc3c(c2)C(=O)c2cc(F)ccc2-3)O1	104261260	CVNTUPQZOMVSQQ-CYVLTUHYSA-N	293.253	3.180	30	40	CGEB	
N#CCOc1ccccc1/C=N/NCc1ccc(Cl)cc1	10118691	YKPVEMFARZYWMX-UDWIEESQSA-N	299.761	3.366	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O	100334511	WKYGCFVLANBGFR-CXUHLZMHSA-N	292.722	3.143	30	40	CGEB	
COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1	100482305	YYKXXMKEOWTYJK-HJWRWDBZSA-N	297.310	3.232	30	40	CGEB	aggregator
CCO/C=N/c1c(C#N)cnn1-c1ccc(C)cc1C	101164645	PORNNWLNUFSQLD-LICLKQGHSA-N	268.320	3.057	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCC2[C@@H]3CCC[C@@H]2C3)cc1	104187131	VUPWAWNWCBUMOG-CHWSQXEVSA-N	280.389	3.137	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1O	13137329	SZDRIPGSHVADCX-XBXARRHUSA-N	279.295	3.169	30	40	CGEB	
CCc1cccc(NC(=O)c2cccc(C#N)c2)c1	5465100	LLMIZHTVXGLYHE-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
CCOc1ccccc1NC(=O)CNc1cccc(C#N)c1	4904644	ACIPEUUSCJPRQK-UHFFFAOYSA-N	295.342	3.008	30	40	CGEB	
N#Cc1ccc(-c2ccc(I)cc2)o1	216768922	GOPOWIXUMYPVMJ-UHFFFAOYSA-N	295.079	3.423	30	40	CGEB	
C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccsc3)C2)C1	96048195	IXVCEQIXGZTTJV-HOTGVXAUSA-N	293.432	3.074	30	40	CGEB	
CCCCCCCNCc1cnn(CC(F)F)c1	256051785	KMLUEYFROOAEMN-UHFFFAOYSA-N	259.344	3.208	30	40	CGEB	
COC(=O)c1cccc(CSc2cc(C#N)ccn2)c1	390834491	ZSWGSVHYJDQUEU-UHFFFAOYSA-N	284.340	3.032	30	40	CGEB	
CC1=CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4273563	ZXNXVOCHKYFGJT-RAXLEYEMSA-N	276.252	3.011	30	40	CGEB	
Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccn3C)S2)c1	5552605	RBFHYEOAMATKJO-GXDHUFHOSA-N	297.383	3.225	30	40	CGEB	
CN(Cc1cccc(F)c1)c1ccc(C#N)cc1F	36886667	UOANMVLUHZTNGO-UHFFFAOYSA-N	258.271	3.473	30	40	CGEB	
O=C1/C(=C/c2cccc(O)c2)COc2ccccc21	5809538	RNUZWDUHDRSFIM-XYOKQWHBSA-N	252.269	3.051	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc(Cl)c1	3078057	CONLBNGNNOYSGQ-UHFFFAOYSA-N	289.718	3.328	30	40	CGEB	
C=CCOC(=O)CCCCCCCC(=O)OCC=C	4769399	XZPPRVFUMUEKLN-UHFFFAOYSA-N	268.353	3.176	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cccc3cccnc23)c1	60285882	BEXBSEPXKSNUHF-UHFFFAOYSA-N	272.307	3.468	30	40	CGEB	
C=CCn1c(S[C@@H](C)C=C)nc2sccc2c1=O	58044716	JOEHCELDQJBUBH-VIFPVBQESA-N	278.402	3.311	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)c1	25516756	QPIUZITYBCDUAZ-GOSISDBHSA-N	290.366	3.406	30	40	CGEB	
CCCC/N=C(/NCc1cc2ccccc2o1)NC1CC1	72271920	XSQTYWFEJHADQZ-UHFFFAOYSA-N	285.391	3.431	30	40	CGEB	
Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1ccc(C#N)cn1	274283544	IMMANSUSSZZTOP-NSHDSACASA-N	283.379	3.386	30	40	CGEB	
Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1F	141702499	WLZXOARVJYAXQK-UHFFFAOYSA-N	286.097	3.232	30	40	CGEB	
COc1ccc(/C=N\N=C/c2ccc(OC)cc2)cc1	15990261	SVAKQZXLNBBOTG-WHYMJUELSA-N	268.316	3.157	30	40	CGEB	
C=CCN(C(=O)CNc1cccc(C#N)c1)c1ccccc1	11253558	HMPWXUSRCZWYBM-UHFFFAOYSA-N	291.354	3.189	30	40	CGEB	
CC[C@@H]1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21	51319039	BDOLJZYNDVOOKX-OAHLLOKOSA-N	295.386	3.304	30	40	CGEB	
CCOc1cccc(/C=N/Nc2nc3ccccc3n2C)c1	408656307	LWUSYEPXJGKGJU-LDADJPATSA-N	294.358	3.418	30	40	CGEB	
Cc1ccccc1S(=O)(=O)/N=C(\O)[C@H]1CCC[C@H](C)C1	76756414	XDSFSCUTLUBOQW-AAEUAGOBSA-N	295.404	3.467	30	40	CGEB	
C=CCNc1cc(CC)nc2c3c(C)cc(C)nc3nn12	72347819	QWDQSEQPMBAZNC-UHFFFAOYSA-N	281.363	3.055	30	40	CGEB	
CCc1ccc(C(=O)n2c(N)c(C#N)c3ccccc32)cc1	226819761	BWCVFPNBQMWMMG-UHFFFAOYSA-N	289.338	3.346	30	40	CGEB	
CCC[C@](C)(OC)C(=O)Nc1ccc(OCC)c(C#N)c1	225796825	TZXFWFODYUGCSZ-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
C[C@H]1[C@@H](C)SCCN1C(=O)Nc1ccc(F)cc1C#N	89920021	HPNUSZFXESKDQJ-VHSXEESVSA-N	293.367	3.055	30	40	CGEB	
COc1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12	196768157	IGRPSOZIMMCTHW-UHFFFAOYSA-N	284.164	3.148	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C	98045571	ZELGRZWYGVKODQ-UHFFFAOYSA-N	276.380	3.020	30	40	CGEB	
CSc1ccc(/C=N/c2ccccc2C(N)=O)cc1	298231	YYAIXWCMLRUEPS-LICLKQGHSA-N	270.357	3.258	30	40	CGEB	
CC[N+](C)(CC)CC(=O)OC[C@H]1[C@@H](C)C=C(C)C[C@@H]1C	4318442	XPZFSIWXSZKPNH-JYJNAYRXSA-N	282.448	3.254	30	40	CGEB	
O/N=C/c1c(SCc2ccccc2)nc2sccn12	3027870	CJTFIKYDTWYSDT-RIYZIHGNSA-N	289.385	3.496	30	40	CGEB	
C=CCN1C(=O)N/C(=C/c2ccc(C(C)(C)C)cc2)C1=O	409130935	XJZSEONQIFOTPX-SDNWHVSQSA-N	284.359	3.063	30	40	CGEB	
N#CCCn1cnc2scc(-c3ccc(F)cc3)c2c1=O	5318280	RCHQGTRJRJJTFR-UHFFFAOYSA-N	299.330	3.178	30	40	CGEB	
N#Cc1cc(NCC[C@H](O)c2ccccc2)ccc1[N+](=O)[O-]	97144985	UBWAPIXLCLMZHQ-INIZCTEOSA-N	297.314	3.002	30	40	CGEB	
CCC[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	89949384	LFHQUTFUNINCOT-RAIGVLPGSA-N	276.767	3.252	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)O[C@@H](C)c1nc2ccccc2o1	95461462	QGSSFTZIKHDTTM-RYUDHWBXSA-N	289.331	3.413	30	40	CGEB	
COC(C)(C)CCOc1c(N)cc(C#N)n1C1CCCC1	225878067	BMZVMYGFDNDORR-UHFFFAOYSA-N	291.395	3.251	30	40	CGEB	
O[C@@H]1CCC[C@H]1N=C(c1ccccc1)c1ccccc1	114530822	TWEGXDYYJCNSBU-IAGOWNOFSA-N	265.356	3.437	30	40	CGEB	in-vitro
N#C/C(=N\Nc1ccc(O)cc1)c1nc2ccccc2s1	6864996	BWOWBHQQAGTALZ-CPNJWEJPSA-N	294.339	3.342	30	40	CGEB	
N#Cc1cccc(C(=O)c2ccc(CN3CCCC3)cc2)c1	2514552	WPVDKDPWWHGISC-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
Nc1ccc(Cl)cc1[C@](O)(C#CC1CC1)C(F)(F)F	22054360	KEMUGFRERPPUHB-GFCCVEGCSA-N	289.684	3.086	30	40	CGEB	in-vitro
CC(=O)N(Cc1ccc(C#N)cc1)Cc1cccc(F)c1	47192558	HPQLRMQRVLTXLK-UHFFFAOYSA-N	282.318	3.246	30	40	CGEB	
Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)c2cccs2)o1	103503179	FAFDTASHERKPPG-NNNHXZLVSA-N	285.324	3.255	30	40	CGEB	
COC1=C(Br)C(=O)[C@@]2(C)CC[C@H]1C2(C)C	100363453	KFKZGCHSBFNDLQ-JMCQJSRRSA-N	273.170	3.265	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/NC2=NCCCCC2)ccc1Cl	3225178	PSTYGYDSRAVWMW-CXUHLZMHSA-N	294.742	3.144	30	40	CGEB	
COc1ccc(CN/C(C)=C/C(=O)c2ccc(C)o2)cc1	409347464	PVAHSVNGGFHQLK-ZRDIBKRKSA-N	285.343	3.473	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccco2)c(OC)c1	71977208	CVQRLVFVCZKXGU-SOFGYWHQSA-N	258.273	3.193	30	40	CGEB	
Cc1c(C#N)c(=O)oc2c(Cl)cc(Br)cc12	57781	MXUUEWIHAROHII-UHFFFAOYSA-N	298.523	3.389	30	40	CGEB	biogenic
CCn1nc(Cc2cccc3ccccc23)c(C#N)c1N	12480507	ZXWQBDHNGBQQKA-UHFFFAOYSA-N	276.343	3.101	30	40	CGEB	
CCOc1ccc(/N=C\c2ccccc2O)c(O)c1	16926664	MNVNECJKPOFXJJ-YBEGLDIGSA-N	257.289	3.247	30	40	CGEB	
C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1	18097092	WTLWSXYTKRRXRH-DWLWTIQTSA-N	268.364	3.192	30	40	CGEB	
CCN(/N=C/c1ccc(O)cc1O)c1ccc(C)cc1	7014862	SZUWWFGSUVVOKG-GZTJUZNOSA-N	270.332	3.267	30	40	CGEB	
N#Cc1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F	2766501	BJSGDXPJYADLNY-WPRPVWTQSA-N	298.293	3.477	30	40	CGEB	
COC1=CC(=O)/C(=C2\Nc3ccccc3S2)C=C1	100797316	HSFACLWRYWFCSJ-GXDHUFHOSA-N	257.314	3.085	30	40	CGEB	
CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(C#N)cc2)c1C	3556177	HQRYGQAZECIPMI-UHFFFAOYSA-N	296.326	3.063	30	40	CGEB	
Cc1cc(C)nc([C@H](C#N)C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n1	110579410	OJFOHVHKHMORLV-BYNSBNAKSA-N	283.375	3.096	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC	3881970	UNWOWTCKYWIPPH-YCRREMRBSA-N	284.311	3.306	30	40	CGEB	biogenic
FC(F)Oc1ccccc1/C=N/N1CCCCC1	8515205	PIQBVRQFJUUBOB-MHWRWJLKSA-N	254.280	3.108	30	40	CGEB	
Cc1ccccc1/C=N\Nc1nc2ccccc2[nH]1	15962395	XXFBWOQEDTYGCU-YBEGLDIGSA-N	250.305	3.317	30	40	CGEB	
CN(C)C(=O)CCCSc1ccc(C#N)cc1Cl	188071499	LEPVBEKOFYYRLL-UHFFFAOYSA-N	282.796	3.172	30	40	CGEB	
CCC[C@](C)(OCC)C(=O)Nc1ccc(OC)c(C#N)c1	225822029	VZLBKDGAUJBFFV-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
N#Cc1cnn2c(-c3cccc(Br)c3)ccnc12	44136085	YKKBPEKMOUHSEU-UHFFFAOYSA-N	299.131	3.030	30	40	CGEB	in-vitro
Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)o1	5364033	CTSHCGPEGPIFMN-CMDGGOBGSA-N	257.245	3.392	30	40	CGEB	
Cc1nc(N2C[C@@H]3CCC[C@H]3C2)c(C#N)c(C)c1Cl	1889079652	ZLSRESQTZPASFO-RYUDHWBXSA-N	275.783	3.460	30	40	CGEB	
Cc1oc(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C	100172782	MNBFYIYGJABNPH-LZYBPNLTSA-N	269.260	3.427	30	40	CGEB	
O=C1CCCC2=C1C(c1ccccn1)C1=C(CCCC1=O)O2	2692991	MJQHXOBWHYBQMJ-UHFFFAOYSA-N	295.338	3.210	30	40	CGEB	
CN(C)C(=O)N1CCC(/C(O)=N/C2CCCCCC2)CC1	262248	PSVIYIQKGIYQRG-UHFFFAOYSA-N	295.427	3.059	30	40	CGEB	
CCn1nc(C)c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1C	60370804	HFKHWTYNYUCUJL-MDZDMXLPSA-N	299.330	3.324	30	40	CGEB	
O=C1C/C(=C/c2ccccc2O)C(=O)c2ccccc21	104159176	OYYQJPZNJXJPFX-XFXZXTDPSA-N	264.280	3.245	30	40	CGEB	
N#CCN(C(=O)Cc1c(Cl)cccc1Cl)C1CC1	58282066	RXKYZEULZHSZHI-UHFFFAOYSA-N	283.158	3.050	30	40	CGEB	
C[C@H](C#N)Sc1nnc(Nc2ccccc2)s1	3332989	YCWHMWYIBUFRAI-MRVPVSSYSA-N	262.363	3.286	30	40	CGEB	
C/C(=N\NC(=S)NC(C)C)c1cc2ccccc2o1	5120004	QWUZESJCDWMOER-MHWRWJLKSA-N	275.377	3.029	30	40	CGEB	
C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccccc1Cl	69741229	XCGPINPUMRIUME-NSHDSACASA-N	276.767	3.494	30	40	CGEB	
CCN/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1	6620993	OUVZOBYLAZOQAH-PGMHBOJBSA-N	278.359	3.119	30	40	CGEB	
O=C(O)c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1	5637128	JIRMZDHTJSMHBW-WOJGMQOQSA-N	291.310	3.379	30	40	CGEB	
O=C1C(c2cc(=O)c3ccccc3[nH]2)=C(O)c2ccccc21	18144392	HTWRAMBFNAAKQW-UHFFFAOYSA-N	289.290	3.151	30	40	CGEB	
C=CCSc1nnc(NC(=O)CC(C)(C)C)s1	9255436	LQVVCHXHZRZJLC-UHFFFAOYSA-N	271.411	3.191	30	40	CGEB	
Cc1ccc(C(=O)N[C@](C)(C#N)CCc2ccccc2)cn1	71893456	WKPVFQVUKFNANJ-SFHVURJKSA-N	293.370	3.035	30	40	CGEB	
C[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(N)C#N	73335334	HUSDDKCTLLCYKF-FZDIXFNVSA-N	291.398	3.319	30	40	CGEB	
N#Cc1nc(Cl)c(Cl)cc1Br	225741431	XOZBALILFNMFCY-UHFFFAOYSA-N	251.898	3.023	30	40	CGEB	
Cc1ccc(Cc2nc(SC(C)C)nc(N)c2C#N)cc1	223671879	YDDIYULYQBPBBH-UHFFFAOYSA-N	298.415	3.330	30	40	CGEB	
CCCCCCCCOC(=O)c1nc[nH]c1/N=N/N(C)C	1662461	LISRSHBZPVZYLB-ISLYRVAYSA-N	295.387	3.487	30	40	CGEB	
Cc1nnc(Oc2cccc(Cl)c2)c(C#N)c1C	24052606	MJAYENVANMHUPM-UHFFFAOYSA-N	259.696	3.411	30	40	CGEB	
CCCOc1ccc(CNC(=O)c2cccc(C#N)c2)cc1	46179105	KYFLCKZWVHFQJZ-UHFFFAOYSA-N	294.354	3.277	30	40	CGEB	
Cc1ccc(-c2nc(/C=N/O)n(-c3ccccc3)n2)cc1	32593330	KLFSJYVPRDIYGR-GZTJUZNOSA-N	278.315	3.051	30	40	CGEB	
C[C@@]1(CO)CCC[C@@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12	104135636	UEQNSYSNOGQLKL-VZEFYGNVSA-N	262.393	3.491	30	40	CGEB	
Cc1c(N2CCc3sccc3C2)cc(C#N)cc1[N+](=O)[O-]	42109855	JXXCFMFUFDQTKR-UHFFFAOYSA-N	299.355	3.399	30	40	CGEB	
CC1=NOC(=O)[C@H]1/N=N\c1ccc(Br)cc1C	104243229	IZQOBHMMIREQRN-DZOVYVGFSA-N	296.124	3.143	30	40	CGEB	
CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1cccc(F)c1	111912508	KLEWDVAHFUVHIB-ALKJHRAUSA-N	295.321	3.467	30	40	CGEB	
N#Cc1ccc(NC(=O)c2c(F)cccc2F)cc1	13010453	NZYWDYLCSHSACI-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C=CCNC(=S)Nc1ccc(Br)cc1F	8692039	PSOVRQUFQFUDAZ-UHFFFAOYSA-N	289.173	3.061	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1Oc1ccccc1	225878583	UGSZKYBSAQZZIJ-UHFFFAOYSA-N	255.321	3.390	30	40	CGEB	
C=CCNc1ccc(C(=O)N2CCC[C@H](C)C2)cc1C	75103438	OKKOBXXNFHGJTE-ZDUSSCGKSA-N	272.392	3.465	30	40	CGEB	
COc1ccc2nc(N/N=C/c3ccccn3)cc(C)c2c1	5392967	AZPCZZYLNDDQND-YBFXNURJSA-N	292.342	3.393	30	40	CGEB	
COc1ccc(C(C)=O)c(OCc2ccccc2C#N)c1	7986223	YKRVMRBHYCISCH-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
C/C(=N/O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2	102874906	HLGPTVACOOFNMW-SXGWCWSVSA-N	268.272	3.364	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)CCCOc1ccccc1Cl	65115486	KDRCBRHMPXULFH-LBPRGKRZSA-N	294.782	3.117	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])c(NC2CCCCC2)c([N+](=O)[O-])c1	26508990	IRDDFFUKKRYDKP-UHFFFAOYSA-N	290.279	3.119	30	40	CGEB	
COc1ccccc1C[C@@H]1CCCN1C[C@H](C#N)CCC#N	79031448	UUUOJHWMNGLGBZ-RDJZCZTQSA-N	297.402	3.146	30	40	CGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2OC(C)C)cc1	225874960	VJTIQBWEIABFDJ-UHFFFAOYSA-N	269.348	3.086	30	40	CGEB	
N#Cc1cc2c(-c3ccc(F)cc3)c(N)n(O)c2cc1C#N	66087417	RCSKNZNXKUIUEW-UHFFFAOYSA-N	292.273	3.010	30	40	CGEB	
Cc1ccc(C(=O)/C=C\[n+]2ccccc2N2CCCC2)cc1	97454936	LSLQVEBAFBKPMD-PTNGSMBKSA-N	293.390	3.236	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)C1CCCCC1	5111652	CVJPOGXQURVUPC-ZDUSSCGKSA-N	286.375	3.117	30	40	CGEB	
O=C1/C(=C/c2ccccc2)Cc2cc3c(cc21)OCO3	1692350	BLUAUGXISRCNFC-AWNIVKPZSA-N	264.280	3.238	30	40	CGEB	
COC(=O)c1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1	79145	IVKZQQWYOVGDJU-YVLHZVERSA-N	289.718	3.388	30	40	CGEB	
COc1ccc(/C=C2\Cc3c(O)cccc3C2=O)c(OC)c1	11335902	PHKMEBMTSSVWGC-XYOKQWHBSA-N	296.322	3.232	30	40	CGEB	
Cc1cc(C)nc(NN=C2C3CC4CC(C3)CC2C4)n1	6672178	QGRWJYKJUJJHTF-UHFFFAOYSA-N	270.380	3.317	30	40	CGEB	
CCCCCCCNCc1cnc(NCCC)nc1	103596532	LYYPWFJWCJTZPW-UHFFFAOYSA-N	264.417	3.359	30	40	CGEB	
C=CCNC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	2862557	LCIXEOGIJJEWPO-LBPRGKRZSA-N	261.365	3.054	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)c1ccc(C(C)C)cc1	42296022	LDLJVZOOQFWZNR-CYBMUJFWSA-N	258.365	3.432	30	40	CGEB	
CO[C@@H]1C=C[C@H](C)[C@@](C)(c2ccccc2)C1(C#N)C#N	982112	HSQRNZAXHVEEGQ-IMJJTQAJSA-N	266.344	3.199	30	40	CGEB	
CCSC(=N)N/N=C/c1cc(Cl)cc(Cl)c1O	2283798	CNOHLZCKQDSUDQ-LHHJGKSTSA-N	292.191	3.310	30	40	CGEB	
COc1ccnc(CS/C(N)=N/c2cccc(F)c2)c1	13119809	YRXCJIWHTMFMKT-UHFFFAOYSA-N	291.351	3.109	30	40	CGEB	
O=C(O)c1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1	5237147	AMHMPLBSIACTMD-YBEGLDIGSA-N	299.355	3.117	30	40	CGEB	
N#CCN(Cc1cccs1)c1ccc2c(c1)OCCO2	71185199	ITHHHUFTGQDSFA-UHFFFAOYSA-N	286.356	3.049	30	40	CGEB	
CCCCCn1c(C#N)cc(N)c1N1CCCCC1	225865181	RGQUZOQGVZQPJP-UHFFFAOYSA-N	260.385	3.122	30	40	CGEB	
COCCn1c(-c2ccc(C)cc2)cnc1SCC#N	44085275	FQCHKSGZKVUJBM-UHFFFAOYSA-N	287.388	3.121	30	40	CGEB	
N#CCCCOc1cc(F)ccc1Br	89064044	REGLTJOMZVCAHJ-UHFFFAOYSA-N	258.090	3.271	30	40	CGEB	
O=C(/C=C\c1cccc2c1OCO2)c1ccccc1	6646072	CRARHOOKUICBHB-KTKRTIGZSA-N	252.269	3.311	30	40	CGEB	
O/N=C/c1cccn1-c1ccc(OC(F)(F)F)cc1	100325481	GLDMASJHRXQADT-LZYBPNLTSA-N	270.210	3.184	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Nc1ccc(F)cc1F	100964906	QDVQCRLTIHPNLT-BRYLYPNVSA-N	252.264	3.005	30	40	CGEB	
CC[C@@H](CC#N)NCc1ccccc1Br	42419334	MIVFWKOCWCXNJU-NSHDSACASA-N	267.170	3.231	30	40	CGEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](CC)CO)c1	3166626	LPJZSPQGUUOWHO-HNNXBMFYSA-N	290.407	3.025	30	40	CGEB	
CN(CCC#N)C(=O)[C@H](Oc1ccccc1)c1ccccc1	78798953	HIRADUWUEDPESX-QGZVFWFLSA-N	294.354	3.179	30	40	CGEB	
CC(C)/C(N)=N/OCc1csc(-c2cccs2)n1	95941856	WRSFMMYLRFLTIQ-UHFFFAOYSA-N	281.406	3.316	30	40	CGEB	
COc1cccc(/C=C2\Oc3ccccc3C2=O)c1	34139837	JZFAOWRFJDGUMW-GDNBJRDFSA-N	252.269	3.311	30	40	CGEB	
CC(C)Cc1nn(Cc2ccc(Cl)cc2)c(N)c1C#N	225840035	SYCJBLOEFAHXFQ-UHFFFAOYSA-N	288.782	3.237	30	40	CGEB	
CCOc1ccccc1[C@H](OC[C@H]1CO1)C(F)(F)F	95096131	RHYINPGQANGZSS-SKDRFNHKSA-N	276.254	3.104	30	40	CGEB	
CSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl	514251808	GOZUAULIUVSCRD-UHFFFAOYSA-N	284.617	3.361	30	40	CGEB	
C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C#N	5693439	NUUCZVYSLLICES-GWCFXTLKSA-N	259.309	3.457	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@H](c3cccs3)C2)cc1	826779381	PWZRXXRXYCCECV-AWEZNQCLSA-N	282.368	3.249	30	40	CGEB	
C=CCNC(=O)Nc1ccc(Br)c(C)c1	40097480	WRJAKZFXJFAYNA-UHFFFAOYSA-N	269.142	3.065	30	40	CGEB	
COc1ccccc1NC(=O)[C@H](C#N)Cc1ccccc1	237169	BUSVBXZNFBVLBE-AWEZNQCLSA-N	280.327	3.016	30	40	CGEB	
Cc1ccccc1C(=O)/C=C1\C(=O)Nc2ccc(F)cc21	35686353	ZAMGPSMCMCCKBQ-ZROIWOOFSA-N	281.286	3.353	30	40	CGEB	
CC(C)N1C(=O)/C(=N/c2ccc(C#N)cc2)c2ccccc21	3246314	SNNIMDHWJUZUMV-LVZFUZTISA-N	289.338	3.434	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cncn2-c2ccccc2)c1	71827741	IVQUGKGFTZMRKQ-UHFFFAOYSA-N	287.322	3.106	30	40	CGEB	
N#CCNC(=O)CCCc1cc(Cl)sc1Cl	87233656	AJDZGAJIJYKYDC-UHFFFAOYSA-N	277.176	3.017	30	40	CGEB	
C#Cc1cccc(NCc2ccc([S@](C)=O)cc2)c1	97049509	HSHZCATXYWRRBK-LJQANCHMSA-N	269.369	3.017	30	40	CGEB	
COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1[N+](=O)[O-]	408722943	JFWBJXPTXKKFPW-CAOOACKPSA-N	299.286	3.436	30	40	CGEB	
COc1ccc(C2=C(O)[C@H](c3ccc(OC)cc3)C2=O)cc1	96190118	IYHNRHFFUKXAGJ-HNNXBMFYSA-N	296.322	3.339	30	40	CGEB	
CO/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1	98001880	TUUPCHTWVGJIHA-PQOPAYJDSA-N	298.386	3.082	30	40	CGEB	
CC(=O)/C(=C/c1cccc(C#N)c1)C(=O)c1ccccc1	5601732	IMTZSFDXSDJTSU-BOPFTXTBSA-N	275.307	3.414	30	40	CGEB	
O=C(c1ccc(F)cc1F)C(F)(F)C(F)(F)F	236158149	GVXGRYCXVGRQAM-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1	3775824	NRXVWQIGPASRKU-UHFFFAOYSA-N	284.322	3.264	30	40	CGEB	in-vivo
N#Cc1cc(Br)c(-c2ccccc2)nc1O	52507744	IQIKVPXRHSWWJF-UHFFFAOYSA-N	275.105	3.088	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/c2cccc(F)c2)cc1)C(=O)O	59678608	RHLAPLHNJZCZNT-VDCVXVNISA-N	287.290	3.428	30	40	CGEB	
Cc1cc([C@@H](C)NC(=O)COc2ccc(C#N)cc2)c(C)o1	58192676	RDWGKENSULPKJH-GFCCVEGCSA-N	298.342	3.024	30	40	CGEB	
Cc1cc(/C=N/n2cnnc2)c(C)n1C1CCCCC1	19629519	GZIIGOAWGKPWAO-GIJQJNRQSA-N	271.368	3.084	30	40	CGEB	
COc1cccc(CSc2nnc(C)c(C)c2C#N)c1	97080557	SUFLCZLGHQBNMK-UHFFFAOYSA-N	285.372	3.266	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1	60767522	RLZRVOVZHKSFLX-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
N#CC1(NC(=O)CSC2CCCC2)CCCCC1	4877546	JGCGIBAVEIGVOR-UHFFFAOYSA-N	266.410	3.005	30	40	CGEB	
CN(C)CCC/N=C\c1c(Cl)cccc1Cl	71789887	XZYAUEHGTZLNMC-DHDCSXOGSA-N	259.180	3.364	30	40	CGEB	
N#CCCN(CCC#N)Cc1ccc(Cl)c(F)c1	97100474	KNRNXFSJWXMHQQ-UHFFFAOYSA-N	265.719	3.108	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCOc1ccccc1	2692877	DFQKOINRIYNDJP-UHFFFAOYSA-N	272.329	3.027	30	40	CGEB	
Cc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O	5378437	ARHDUPPEOUUGMA-YIXHJXPBSA-N	272.091	3.141	30	40	CGEB	
S=C(N/N=C\c1ccccc1Cl)NC1CCCCC1	11582417	ROBFXVQKPLZLSU-YBEGLDIGSA-N	295.839	3.471	30	40	CGEB	
CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1CC(C)C	12618972	DCPDQXCPBHOVAF-UHFFFAOYSA-N	278.377	3.299	30	40	CGEB	
CC(C)CN(CC(C)C)/N=C\c1cc([N+](=O)[O-])ccc1O	17001668	YALRZEFRXNRKCO-PXNMLYILSA-N	293.367	3.248	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@H]2CCCCCC/C2=N\O)cc1	5929885	SVJLLJOSQGGSFJ-IDTYTIONSA-N	295.404	3.322	30	40	CGEB	
CC1(C)O[C@@H]1COc1cc(=O)oc2cc3occc3cc12	225572	NUCBCBCPICFGMZ-CQSZACIVSA-N	286.283	3.095	30	40	CGEB	biogenic
N#CCSCC(=O)Nc1cc(Cl)cc(Cl)c1	40513005	JKDCAHWKJKLFAK-UHFFFAOYSA-N	275.160	3.189	30	40	CGEB	
COC(=O)/C=C/C(=N/N(C)c1ccccc1)c1ccccc1	4759016	GSWMZXFQQGLGOM-JFXYMNFESA-N	294.354	3.256	30	40	CGEB	
N#C[C@H](C(=O)c1cccc(F)c1)c1nc2ccccc2[nH]1	46440813	VEGSERBVCYUKDS-GFCCVEGCSA-N	279.274	3.192	30	40	CGEB	
Cc1ccc(C)c(C(=O)Nc2ccc(OCC#N)cc2)c1	23150667	NJJVRNAGQDKBCJ-UHFFFAOYSA-N	280.327	3.458	30	40	CGEB	
O=C(O)c1cccc(/N=C/c2ccc(N3CCCC3)o2)c1	59138587	UIBXUMYBCQGDPC-GZTJUZNOSA-N	284.315	3.329	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	5192279	IFFNMGIBBSXWAX-JYRVWZFOSA-N	258.298	3.373	30	40	CGEB	
N#CCCN1CCC[C@H]1c1nc2ccccc2s1	15452163	LQCSBMDGLKBDCB-LBPRGKRZSA-N	257.362	3.347	30	40	CGEB	
N#CCC[C@@H](C#N)CSc1nc2ccccc2o1	7137070	YVQGOJJHUGSLRT-JTQLQIEISA-N	257.318	3.363	30	40	CGEB	
COc1ccc(/C=N\c2ccc(C(=O)O)cc2)cc1	39944938	ATXBWEWYPPSELE-YBEGLDIGSA-N	255.273	3.144	30	40	CGEB	
C[C@@H]1CCCC[C@@]1(C#N)NC(=O)OCc1ccccc1	96102464	PRIBRELKSQELBO-CJNGLKHVSA-N	272.348	3.385	30	40	CGEB	
N#C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	585656308	COWQSAYDZSJOQS-HNNXBMFYSA-N	251.285	3.120	30	40	CGEB	
Cc1nc(C)c(CNc2ccc([N+](=O)[O-])c(C#N)c2)s1	97104662	UYBPUEJGSNKOQI-UHFFFAOYSA-N	288.332	3.152	30	40	CGEB	
N#CCc1ccc(NC(=O)/C=C/c2ccccc2)cc1	8062162	CDTDAOHSGAFEGN-DHZHZOJOSA-N	262.312	3.405	30	40	CGEB	
CN(C)c1ccc(C=C2C(=O)CC(C)(C)CC2=O)cc1	1558998	GARUQSUVBRCBDE-UHFFFAOYSA-N	271.360	3.094	30	40	CGEB	
c1ccc(/N=C2\c3ccccc3C3=NCCCN32)cc1	1622851	NJSKMDFEJOPUFY-HTXNQAPBSA-N	261.328	3.231	30	40	CGEB	
CN(C)CCS/C(=N/c1ccccc1)N1CCCCC1	1635202	YOJWDMOEQCMKRU-WUKNDPDISA-N	291.464	3.455	30	40	CGEB	
O=C1C=C/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc21	100172100	UYDXOFSMBKSLPM-OBGWFSINSA-N	293.282	3.164	30	40	CGEB	
CCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	2086060	IFNLYGSCKFFSEF-KGLIPLIRSA-N	283.412	3.354	30	40	CGEB	
N#Cc1ccc(N2CCC(Cc3ccccc3)CC2)nc1	34472906	FHQCKTUKZNEEJT-UHFFFAOYSA-N	277.371	3.412	30	40	CGEB	
COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1	64675	SZVWMKWTTSITIA-UHFFFAOYSA-N	286.356	3.498	30	40	CGEB	
COc1cc(/C=N\O)ccc1OCc1ccccc1F	100250295	JCRYERDGLXXRJF-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
C#CCOc1ccccc1/C=C1/C(=O)Nc2ccccc21	12685471	CBTYAJCYLWDDNJ-NTCAYCPXSA-N	275.307	3.191	30	40	CGEB	
C=CCNC(=O)[C@H](C)Sc1nc2ccccc2s1	12738725	PNCDJVCKQGOWQB-VIFPVBQESA-N	278.402	3.079	30	40	CGEB	
COc1ccccc1C/N=C(/S)NC1CCCCC1	13684942	WJQZRUVUXCVKFW-UHFFFAOYSA-N	278.421	3.403	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)c1cc(C2CC2)nc2ccccc12	67678028	JXFBSZKIDVULNI-GFCCVEGCSA-N	293.370	3.344	30	40	CGEB	
N#CCc1cc(OCc2ccccc2)c(F)cc1[N+](=O)[O-]	85210660	LUNHHPOZZSODQX-UHFFFAOYSA-N	286.262	3.379	30	40	CGEB	
CCC[C@H](C)CS(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1	79029219	GDLNTUGALRIVCN-NWDGAFQWSA-N	273.398	3.065	30	40	CGEB	
N#Cc1ccc(/C=C/c2cccc([N+](=O)[O-])c2)nc1	36391470	IJQWHWMMMIVOMN-GQCTYLIASA-N	251.245	3.032	30	40	CGEB	
C=CCCc1ccccc1NC(=O)c1cccnc1	225712998	UPXFTNIWZLJODP-UHFFFAOYSA-N	252.317	3.453	30	40	CGEB	
N#CC1(c2ccc(NC(=O)Cc3cccs3)cc2)CC1	222959290	JNDPICCUMXBPMK-UHFFFAOYSA-N	282.368	3.484	30	40	CGEB	
C=C(Br)CCc1cccc(OC(C)=O)c1	85650713	RDANOAVMEDZEBD-UHFFFAOYSA-N	269.138	3.453	30	40	CGEB	
N#Cc1cncc(-c2ccc([N+](=O)[O-])cc2)c1Cl	96510546	RXQKXZYFNCURAH-UHFFFAOYSA-N	259.652	3.182	30	40	CGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	5223039	GUZXPZRLBUNPSC-RVDMUPIBSA-N	255.277	3.431	30	40	CGEB	
O=C1C=C/C(=N/Nc2ccccc2Cl)c2cccnc21	4548087	NDAKHCKWOKJODF-PDGQHHTCSA-N	283.718	3.304	30	40	CGEB	
Cc1nnc(SCCC#N)n1C1CCCCC1	40456793	MCCKIXAGZRYLJV-UHFFFAOYSA-N	250.371	3.098	30	40	CGEB	
N#CCOc1ccc(CNc2ncnc3ccccc23)cc1	68906787	QWYSLDQXVXZGEY-UHFFFAOYSA-N	290.326	3.144	30	40	CGEB	
N#Cc1nc(Cc2ccccc2)oc1N1CCCCC1	16741720	KDHFDSAEDVTXDA-UHFFFAOYSA-N	267.332	3.127	30	40	CGEB	
COc1ccc(/N=C/[C@H]2CCCCC2=O)c([N+](=O)[O-])c1	100404218	QSQASUOPVQSXLU-KXUVPBGPSA-N	276.292	3.065	30	40	CGEB	
C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc([N+](=O)[O-])cc1	12616250	YGICDMFMXUOUDB-DGOSSHJLSA-N	261.325	3.192	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1	58281045	OBKYIWMVOHZRAS-SOFGYWHQSA-N	274.247	3.101	30	40	CGEB	
CC/C(=N\Nc1ccc(Cl)nn1)c1ccc(O)cc1	45330738	XRKBHGWHKMKSTK-RVDMUPIBSA-N	276.727	3.062	30	40	CGEB	
Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1C	408772316	KRDUOTBZJBNWSF-DHDCSXOGSA-N	257.293	3.301	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc3c(c2)OCCO3)c1O	5273452	SEZJYGBHGHATIV-WOJGMQOQSA-N	299.326	3.313	30	40	CGEB	
Cc1cc(C(=O)OCc2ccccc2C#N)c(C)o1	7005380	BXDKXDLCVIRIJG-UHFFFAOYSA-N	255.273	3.125	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N[C@H](CCO)c1ccccc1	72293905	PODCGCQKSFYOKY-MRXNPFEDSA-N	297.314	3.002	30	40	CGEB	
COc1ccc(/C=C/c2ccc([N+](=O)[O-])cn2)cc1C#N	84503454	KKSZHROOZAFJET-DUXPYHPUSA-N	281.271	3.040	30	40	CGEB	
O=[S@](/N=C/c1ccccc1)c1ccc(Cl)cc1	17062354	MKVXSMXZWFZBKO-IUYQLWOBSA-N	263.749	3.482	30	40	CGEB	
O=C(O)/C(=N\c1ccccc1)c1c[nH]c2ccccc12	1646359	GEUMBPMXAAITEQ-SDXDJHTJSA-N	264.284	3.373	30	40	CGEB	
CC(=O)Nc1ccc(CNc2cccc(F)c2C#N)cc1	26144533	PWZVDZAILDSIPW-UHFFFAOYSA-N	283.306	3.268	30	40	CGEB	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)O	4097873	IFYWTLQMNWNCFH-WCZJQEMASA-N	284.355	3.122	30	40	CGEB	biogenic,in-vitro
N#CCC[C@@H](C#N)CN1CCCC2(CCCCC2)C1	71902824	HLOOUQRUCANFAW-HNNXBMFYSA-N	259.397	3.476	30	40	CGEB	
C#CCOC(=O)c1nc(-c2ccccc2)n2c1CCCCC2	47732026	BXDFEHKZACUSOJ-UHFFFAOYSA-N	294.354	3.067	30	40	CGEB	
Cc1nc2ccccc2nc1COc1ccc(C#N)cc1	3298496	ARKBMNGPAXWGNJ-UHFFFAOYSA-N	275.311	3.389	30	40	CGEB	
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@H]3C#N	14987765	SFLUDBHDSVXCFC-NSHDSACASA-N	268.316	3.288	30	40	CGEB	
CC(C)Cn1cc(NCc2ccc(C#N)cc2)cn1	90200035	GTLWQIVHBVMLOK-UHFFFAOYSA-N	254.337	3.023	30	40	CGEB	
COc1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1	9154599	ADCVUPNZMLESNZ-IZZDOVSWSA-N	278.311	3.219	30	40	CGEB	
Cc1cc(-n2cccc2C#N)ccc1Br	223729093	XXIVDWICDSYXKZ-UHFFFAOYSA-N	261.122	3.420	30	40	CGEB	
C[C@@H]1CCCN(c2c(N)cc(C#N)n2C2CCCC2)C1	225865830	WSXIAGGPBDIEIV-GFCCVEGCSA-N	272.396	3.293	30	40	CGEB	
Cc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1C	95096101	BGHIJNQNNRLBDI-RYUDHWBXSA-N	260.255	3.322	30	40	CGEB	
CN(C)/C=C/C(=O)/C=C\c1c(F)cccc1Cl	32252424	IBHIVQJKOJIYEH-NMMTYZSQSA-N	253.704	3.137	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccc(COc2ccc(F)cc2)o1	24716891	GLAHEGIRGVUKBA-JTQLQIEISA-N	289.262	3.067	30	40	CGEB	
C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cccc(C)c21	100910321	FNSXDLOZDCLFFD-ICFOKQHNSA-N	286.400	3.118	30	40	CGEB	
O=C1CCCC2=C1C(c1cccnc1)C1=C(CCCC1=O)O2	1009623	UCBWHTMLGCCFCV-UHFFFAOYSA-N	295.338	3.210	30	40	CGEB	
N#Cc1nc2c(nc1N)CCCCCCCCCC2	1769580	XSJFEPIEJQIUTG-UHFFFAOYSA-N	258.369	3.150	30	40	CGEB	
Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(C)c1	2633848	ZWYNGQGUHLIKCD-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
O=C(/C=C/c1ccccc1)/C=C1/Nc2ccccc2OC1=O	100540005	VGKQDPWTKPZVRB-NJLIKGMNSA-N	291.306	3.184	30	40	CGEB	
CC/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])OC	100988567	SLKPJYWFLHYJEM-RAXLEYEMSA-N	257.677	3.030	30	40	CGEB	
CC1(C)CN(c2ccc([N+](=O)[O-])cc2C#N)C1(C)C	72310959	WSAQTPKXADKGMS-UHFFFAOYSA-N	259.309	3.091	30	40	CGEB	
CCCCCCCCN(/C=C/C(=O)OC)C(=O)O	97971455	HJWZELSHDCMLCL-PKNBQFBNSA-N	257.330	3.014	30	40	CGEB	
CC(C)Oc1ccc(CNc2ccc(C#N)cn2)cc1	32803904	KQOGYXDSQVUOMQ-UHFFFAOYSA-N	267.332	3.353	30	40	CGEB	
CCN(CC)CCO/N=C(/c1ccccc1)c1ccccn1	2019333	LURHNZKIXLOLQK-ZZEZOPTASA-N	297.402	3.192	30	40	CGEB	
COC(=O)/C=C/c1ccc(OCc2ccccc2C#N)cc1	20133959	RIAZAMWJWIEYLT-DHZHZOJOSA-N	293.322	3.323	30	40	CGEB	
Cc1cc(C(F)(F)F)c2c(N)c(C#N)sc2n1	84223	XJKNYGYNTGJUJP-UHFFFAOYSA-N	257.240	3.077	30	40	CGEB	
N#CCCCC(=O)c1ccc(I)cc1	2392823	KFVPIQLLEFXYMO-UHFFFAOYSA-N	299.111	3.168	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc(F)cc2)cc1	3510794	GEOJOLDKMYNSRZ-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
CCOc1cc(/C=N/O)cc(Br)c1OCC	11861559	ONXURFHOFCQMLV-NTUHNPAUSA-N	288.141	3.055	30	40	CGEB	
N#Cc1ccc(NCC2(c3ccccc3)CCC2)nc1	12805373	MUXMGPDLQYBKAR-UHFFFAOYSA-N	263.344	3.487	30	40	CGEB	
Cc1nc2c(c(-c3ccco3)c1C#N)N1CCC2CC1	4037993	NZWMBWFFYVCVCN-UHFFFAOYSA-N	265.316	3.219	30	40	CGEB	
C/C(=N/OCC(=O)Nc1ccc(C)cc1)c1cccs1	17186355	TZCSVUTZHSDNCN-ATVHPVEESA-N	288.372	3.436	30	40	CGEB	
N/C(=N\OCc1ccc(Cl)cc1Cl)c1ccncc1	5248733	FZVWJMNZHBZRCP-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
Cc1ccc(N/N=C(/C#N)C(=O)c2ccc(C)cc2)cc1	4567740	JMPFTLMMRQJVSJ-SILNSSARSA-N	277.327	3.478	30	40	CGEB	
C#C[C@@](CC[N+]1(C)CCCCC1)(OC)c1ccccc1	67194136	AYFILDYVGAIKLQ-SFHVURJKSA-N	272.412	3.182	30	40	CGEB	
CC(=O)c1ccc(C(=O)N[C@H](C#N)c2ccccc2C)cc1	72290600	XQSBZZNNFUYRHS-QGZVFWFLSA-N	292.338	3.192	30	40	CGEB	
N#Cc1ccc([N+](=O)[O-])c(NCc2ccccc2)c1	32911402	XEWDDCRZWDDOQV-UHFFFAOYSA-N	253.261	3.079	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2ccccc2N2CCOCC2)c1	32114955	HROSDTVKMQDPPL-CPNJWEJPSA-N	296.370	3.288	30	40	CGEB	
CN(C)Cc1csc(-c2cc(C3CC3)c(C#N)c(N)n2)c1	71575891	STPIRHNWERQERC-UHFFFAOYSA-N	298.415	3.203	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1	225254374	BPUVITMSBAGHTJ-UHFFFAOYSA-N	277.327	3.146	30	40	CGEB	
C=CCOc1ccc(NC(=S)NC(C)(C)C)cc1	225275222	SLGKEGLNJODKHT-UHFFFAOYSA-N	264.394	3.336	30	40	CGEB	
C=CCCC(=O)Nc1ccc(C(C)=O)c(Cl)c1	96501738	QNECWRGQLJICFR-UHFFFAOYSA-N	251.713	3.447	30	40	CGEB	
Cn1c(C[C@@H](CC#N)C(F)(F)F)nc2ccccc21	575425666	WBHUANIZZXFTPX-SECBINFHSA-N	267.254	3.208	30	40	CGEB	
O=C(OCCC(F)(C(F)(F)F)C(F)(F)F)C(F)F	1083807078	ZAXSKQONWHPHPO-UHFFFAOYSA-N	292.097	3.018	30	40	CGEB	
C=C[C@@]12CCCC[C@@H]1[C@H](NC)Cc1ccc(OC)c(O)c12	5732929	ZOZMXYFBECUVFI-HBUWYVDXSA-N	287.403	3.159	30	40	CGEB	
COc1ccc(CN/C=C\C(=O)c2ccccc2)cc1	2829793	JRDHMIAPOQGYPI-QXMHVHEDSA-N	267.328	3.181	30	40	CGEB	
COc1ccc(/C=N/N=C(\S)Nc2ccccc2)cc1	13556143	XUZHCCAAZQQUBN-LFIBNONCSA-N	285.372	3.427	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1	100728538	KORRGCAWCXHUDW-IIDMSEBBSA-N	288.411	3.041	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCC(c2ccccc2)CC1	100950394	NLLKQTMVRNKBEZ-HXOCFRAZSA-N	284.403	3.495	30	40	CGEB	
O=C1/C(=C2\Nc3c(F)cccc3C2=O)Nc2c(F)cccc21	104252752	SCXFUBHAVWENND-BUHFOSPRSA-N	298.248	3.093	30	40	CGEB	
N#Cc1cccc(NC(=O)CNc2ccccc2Cl)c1	3376870	QBIGZKUTHJMTSS-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccccc1	34865447	SEPOCCIMMIKSQQ-PTNGSMBKSA-N	255.277	3.431	30	40	CGEB	
C=CC(=O)C#CC#CC[C@H]1O[C@H]1CCCCCCC	70454420	WIONCQLWGYLTME-DLBZAZTESA-N	258.361	3.266	30	40	CGEB	endogenous,in-man
C[C@](O)(CNc1ccc(C#N)cc1F)c1ccsc1	77236564	JAJSQTMQRSTQFG-AWEZNQCLSA-N	276.336	3.078	30	40	CGEB	
O=C(NO)c1ccc(-c2cccc(Cl)c2Cl)o1	226290192	HOMHHPOPJRJZDP-UHFFFAOYSA-N	272.087	3.372	30	40	CGEB	
O[C@@H](c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F	131298794	OSMMFGZFDVPVAL-ZETCQYMHSA-N	262.124	3.440	30	40	CGEB	
C=CCOc1cccc([C@H]2NC(=O)c3ccccc3O2)c1	5001195	AOKKBPJKJYPAOF-KRWDZBQOSA-N	281.311	3.072	30	40	CGEB	
CO[C@@H]1CN(C)/C(=N\c2cccc3ccccc23)S1	16952865	GXOKYBDAVSAEEQ-BSZDNMLHSA-N	272.373	3.478	30	40	CGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc(C)ccc1O	5541863	XKDUOSOJXITJFJ-LFIBNONCSA-N	285.303	3.445	30	40	CGEB	
Cc1nnc(SC[C@H](C#N)CCC#N)n1-c1ccccc1	7034271	HWCGVFDHJWTIJT-ZDUSSCGKSA-N	297.387	3.111	30	40	CGEB	
Cc1nc2ccccc2n1CCCNc1ncccc1C#N	40458997	SOXWSUFQWQVBRS-UHFFFAOYSA-N	291.358	3.114	30	40	CGEB	
COc1ccc([C@H]2O[C@H]2C(=O)c2ccc(C)cc2)cc1	3305503	DTJXZSSJZDLWGV-SJORKVTESA-N	268.312	3.326	30	40	CGEB	
CCCC[C@@H](CC)CC(=O)N[C@]1(C#N)CCSC1	71910146	DSQABOHMXPBZSQ-OCCSQVGLSA-N	268.426	3.108	30	40	CGEB	
C[C@H](NC(=O)C1(C#N)CCC1)c1cc2ccccc2o1	71914333	QKYGUUKMUGGCPL-NSHDSACASA-N	268.316	3.304	30	40	CGEB	
CN(C)[C@]12CCC[C@@H](C1)C1=C(CC(C)(C)CC1=O)O2	100360492	KGQZJPZLQQNUMF-ZBEGNZNMSA-N	263.381	3.108	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@H](c2ccccc2)C2CC2)c1	12927675	HXRTWIMOENXCBS-QGZVFWFLSA-N	276.339	3.439	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O	5164114	HGBNQORCBBMHMT-NVNXTCNLSA-N	270.259	3.451	30	40	CGEB	biogenic
CCOc1ccc(-c2cs/c(=N/N=C(C)C)n2C)cc1	5242925	JKLDIPXWQCCNRO-BMRADRMJSA-N	289.404	3.449	30	40	CGEB	
N#CCCOCc1ccc(O[C@H]2CCCCO2)cc1	72233524	JXGMYFCXYQFTCR-HNNXBMFYSA-N	261.321	3.022	30	40	CGEB	
C=CCNS(=O)(=O)c1ccc(C)cc1OCCCCC	36638842	GFLPIHSSROSARI-UHFFFAOYSA-N	297.420	3.028	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2ccc(F)cc2)nc1C	257173881	ZYLAAAWLSPGXHV-UHFFFAOYSA-N	270.307	3.112	30	40	CGEB	
Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccc(F)cc1	256051002	HIHQQZROGGNART-NVMNQCDNSA-N	287.290	3.470	30	40	CGEB	
CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1	206927294	HGEKAWNQINYDMD-QINSGFPZSA-N	293.322	3.430	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1Nc1cccc(Cl)c1	5568720	HPYZGMLEORBHTK-OMBIKFPVSA-N	250.729	3.381	30	40	CGEB	
Cc1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1	8126878	TWYVHLITYWKTHN-UHFFFAOYSA-N	264.328	3.242	30	40	CGEB	
N#Cc1ccc(N2[C@H]3CC[C@H]2CC(=C2CC2)C3)nc1	1776009024	GQJFZWKWQGPSFS-GJZGRUSLSA-N	251.333	3.175	30	40	CGEB	
C=CCCC(=O)NC[C@@H](O)c1csc2ccccc12	585370578	DLQWINSLVICQNN-CYBMUJFWSA-N	275.373	3.017	30	40	CGEB	
COc1ccccc1NC(=O)[C@@H](C#N)Cc1cccs1	4169081	PCYVNTHHGLNUTG-LLVKDONJSA-N	286.356	3.078	30	40	CGEB	
C/C(=N\c1ccccc1)C1=C(O)[C@@H](CC(C)C)NC1=O	103044659	AVJUVEFYKAOWKG-VVBXCHJUSA-N	272.348	3.136	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C(/Cl)N2CCCCC2)cc1	104089034	SFADOKJFZGSDBG-OWBHPGMISA-N	267.716	3.307	30	40	CGEB	
C[C@H](c1nc(C(C)(C)C)no1)N(C)Cc1cccc(C#N)c1	26331381	IAYDHUYJYNLEAG-GFCCVEGCSA-N	298.390	3.432	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)Nc2ccccc2F)cc1	10214034	WXIJBQKTEBQKEZ-MDZDMXLPSA-N	266.275	3.349	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cc(-c3ccsc3)n[nH]2)c1	58281920	RWXURLQOSPMAEG-UHFFFAOYSA-N	294.339	3.262	30	40	CGEB	
COc1ccc([C@@H]2C[C@@H]2/C(=N/O)c2ccccn2)cc1	13123176	OJGRNFVPEVPBEU-IAOFPLEJSA-N	268.316	3.072	30	40	CGEB	
CCN(CCCNc1ncccc1C#N)c1ccccc1	39982747	AJOMMICUORHRTQ-UHFFFAOYSA-N	280.375	3.282	30	40	CGEB	
C=CCNC(=O)CSc1nc(-c2ccccc2)cs1	6594630	MKZPDTNMDRWZNU-UHFFFAOYSA-N	290.413	3.204	30	40	CGEB	
COc1ccc2c(c1)C/C(=C\c1ccc(O)c(OC)c1)C2=O	5941898	JFCINICPADEORI-NTUHNPAUSA-N	296.322	3.232	30	40	CGEB	
CC(C)=CCOc1cccc(C(=O)NC(C)(C)C#N)c1	78878259	WRPLBBFPSITFSB-UHFFFAOYSA-N	272.348	3.064	30	40	CGEB	
C[C@H]1C[C@@H]1C(=O)Nc1ccccc1SCCC#N	95953575	KDNWLGLNGFEPAN-QWRGUYRKSA-N	260.362	3.287	30	40	CGEB	
CC/N=C1\S/C(=C\c2cccc(C)c2)C(=O)N1CC	39858909	IXQCTIRZUYQDHI-MBEWDDOBSA-N	274.389	3.307	30	40	CGEB	
Cc1cc(C)cc(N/N=C2\C(=O)Nc3ccc(C)cc32)c1	223723295	IOEMHJKGQGJPDI-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
Cc1cc(F)cc(Cl)c1B1OC(C)(C)C(C)(C)O1	642814625	NQXLWNXASYGONR-UHFFFAOYSA-N	270.540	3.087	30	40	CGEB	
COC(=O)c1ccccc1/N=N\Nc1ccc(C#N)cc1	16952785	SGXCZZWMFQPRJA-UHFFFAOYSA-N	280.287	3.456	30	40	CGEB	
N#CC[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2	17250394	GUENKXGASLZAJW-UHFFFAOYSA-N	293.177	3.219	30	40	CGEB	
CC(C)(C)OC(=O)CN1CCC[C@]1(C)C#C[Si](C)(C)C	1857793396	WXDLJVCZWSRFSL-MRXNPFEDSA-N	295.499	3.063	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/Cc1ccccc1	100944413	JDYAAQSQAGAQOZ-HNMKQIAWSA-N	291.354	3.296	30	40	CGEB	
Cn1c(N/N=C/c2ccc(F)cc2)nc2ccccc21	52412195	JTDSHGPPALRYGX-LICLKQGHSA-N	268.295	3.158	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/Cc1ccco1	437439	VRBMWRUQMPQXDE-VGOFMYFVSA-N	280.121	3.367	30	40	CGEB	
O=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	104216133	IJFOTPOKRSDCHD-BQYQJAHWSA-N	285.274	3.363	30	40	CGEB	
Cn1cnc2cc(/N=C/c3ccccc3[N+](=O)[O-])ccc21	100269264	RWXHDINSYVFVLM-CXUHLZMHSA-N	280.287	3.232	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cccc3ncccc23)cc1	57517196	YTRZBUKKTGJXOS-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
Cc1csc(CCNc2ccc(C#N)cc2F)n1	58356730	KGXAUVGOGAMKEH-UHFFFAOYSA-N	261.325	3.117	30	40	CGEB	
C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1ccccc1C#N	7382787	JPEJHBWLAMRKJJ-LLVKDONJSA-N	283.306	3.136	30	40	CGEB	
Cc1ccccc1-c1c(C#N)c(N)nc2c1CCCC2	19897373	WVEYJRSZFWYQJB-UHFFFAOYSA-N	263.344	3.390	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1cccc(OC(F)F)c1	95942612	YSXLNNAOTPDVKO-SECBINFHSA-N	283.278	3.102	30	40	CGEB	
COc1cccc(/C=N/c2ccccc2)c1O[C@@H](C)C(=O)O	409235737	QCQUKWINBGUXFI-HWQJWEFDSA-N	299.326	3.298	30	40	CGEB	
CCCCCCCC(=O)NCc1ncc(Cl)n1C	521225184	SHQXFFNSSODANX-UHFFFAOYSA-N	271.792	3.050	30	40	CGEB	
Cc1nc(C(=O)N2c3ccccc3CC[C@@H]2C)ccc1C#N	78037178	BMVRPPDBVTUAPI-LBPRGKRZSA-N	291.354	3.243	30	40	CGEB	
COC(=O)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1	195890625	HMVOEARLVYGSGX-ZHACJKMWSA-N	288.152	3.118	30	40	CGEB	
CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	642814811	YLQJPAOZRKWNGM-UHFFFAOYSA-N	282.576	3.038	30	40	CGEB	
COc1cc(OC)c(/C=C/c2ccncc2C#N)c(OC)c1	390834682	OFWCRQTYVAUROF-SNAWJCMRSA-N	296.326	3.149	30	40	CGEB	
CN(Cc1cccs1)c1ccc([N+](=O)[O-])cc1C#N	4905068	ZQAIABWQGJYGBE-UHFFFAOYSA-N	273.317	3.164	30	40	CGEB	
Cc1cc(NCCNC2=CC(=O)CCC2)nc2ccccc12	100806926	JNPCSNWYTDDDSK-UHFFFAOYSA-N	295.386	3.182	30	40	CGEB	
N#Cc1ccccc1OCc1nnc(-c2ccccc2)o1	3618285	OUCQBRLDIMPANY-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
COc1ccc(/N=C/c2cccc(OC)c2O)c(OC)c1	239103	VOZIYLSZBKTUEZ-LICLKQGHSA-N	287.315	3.169	30	40	CGEB	
C=C(C)CNC(=S)N[C@@H](C)CCc1ccccc1	6850768	PNRHAPHKOXCRJV-ZDUSSCGKSA-N	262.422	3.048	30	40	CGEB	
C=CCOc1ccc(C(=S)N2CCCC2)cc1OC	107679072	CSTZFOJHFKBRGM-UHFFFAOYSA-N	277.389	3.031	30	40	CGEB	
Cc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1	521723	AHMUSWDPJVNYMF-UHFFFAOYSA-N	280.356	3.430	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(F)cc2F)c1	41636802	YXCQUPJEMGTHRM-UHFFFAOYSA-N	257.239	3.198	30	40	CGEB	
COc1cc(/C=N\O)ccc1OCc1cccc(F)c1	100250293	RWILEYPSQQLEAO-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
CCCc1ccc(C(=O)Nc2cc(C)nn2CCC#N)cc1	58289411	UNJFGYBFRPIJDC-UHFFFAOYSA-N	296.374	3.310	30	40	CGEB	
C/C(CCc1ccc(O)cc1)=N\Nc1ccc(Cl)nn1	58646852	IUDFUXOFEIXGMJ-MHWRWJLKSA-N	290.754	3.256	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1	3518739	LBOZYCLTLXUKQF-QGZVFWFLSA-N	276.339	3.366	30	40	CGEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2[N+](=O)[O-])c1	5583501	DVNSMVFNKDIOTE-OVCLIPMQSA-N	289.222	3.393	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1F	7909525	VGOKWYYOPQPBAV-FNORWQNLSA-N	272.275	3.436	30	40	CGEB	
N#C[C@H](C(=O)C(F)(F)F)c1cccc(Br)c1	36765692	IDDWLPXEODFYCK-QMMMGPOBSA-N	292.054	3.188	30	40	CGEB	
CCOc1ccc(-c2ccc(C#N)o2)cc1[N+](=O)[O-]	73640505	DRHWBVVWHMQDJZ-UHFFFAOYSA-N	258.233	3.125	30	40	CGEB	
CCCCOc1ccc(NC(=O)C(F)(F)F)c(C#N)c1	225782724	HBCGEMVIKZZMBF-UHFFFAOYSA-N	286.253	3.238	30	40	CGEB	
C(=N\c1ccc(N2CCOCC2)cc1)\c1ccccc1	95099945	ZHGDHMCZVQNALJ-JXAWBTAJSA-N	266.344	3.274	30	40	CGEB	
Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC(C#N)CC1)[C@@H](C)C2	96003562	MKNOZLGQNQOJQM-GUYCJALGSA-N	297.402	3.174	30	40	CGEB	
CC1(C)OB(c2ccc(F)c(F)c2C(F)F)OC1(C)C	575629307	PFJYDZCMYPAYJE-UHFFFAOYSA-N	290.065	3.202	30	40	CGEB	
C=C/C(=N\c1ccccc1C(=O)OC)NC(C)(C)C	17122968	DDIFUEHLQYSWOO-UHFFFAOYSA-N	260.337	3.077	30	40	CGEB	
COC(=O)[C@H]1O[C@@]1(C)c1ccc(OCc2ccccc2)cc1	59442504	HVUYKITWZNPBOJ-AEFFLSMTSA-N	298.338	3.053	30	40	CGEB	
CC(=O)N1CCc2cc(/N=C/c3ccccc3O)ccc21	242017	CSMGLHRMRGVQJM-WOJGMQOQSA-N	280.327	3.052	30	40	CGEB	
CC1(C)O[C@H]1COc1cc(=O)oc2cc3occc3cc12	225574	NUCBCBCPICFGMZ-AWEZNQCLSA-N	286.283	3.095	30	40	CGEB	biogenic
C=CCN(CC=C)CC(=O)Nc1c(CC)cccc1CC	46438277	BBNDFSQGONKBBN-UHFFFAOYSA-N	286.419	3.424	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(O)cc1O	561253	OHGBEXURQXMCFU-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
COc1ccc(-c2cc(C#N)nc(N3CCCCC3)n2)cc1	509971	AOXLWGUVXXJEGU-UHFFFAOYSA-N	294.358	3.014	30	40	CGEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)NC2=O)o1	1012986	QCIKYCWPOCVLKW-NTUHNPAUSA-N	296.307	3.142	30	40	CGEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	22065386	QGQUHXSBTSDAML-SFUSBHMVSA-N	298.426	3.493	30	40	CGEB	
C/C(=N\OCc1ccccc1)c1ccc(-n2cncn2)cc1	10841486	JLWLBWHBLCGJLX-XSFVSMFZSA-N	292.342	3.208	30	40	CGEB	
CC(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C	12927683	HXZGPDYDHOKPBM-UHFFFAOYSA-N	293.326	3.077	30	40	CGEB	
CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccccc2)c1	5160624	PQOXQUOIPRIKBV-VQHVLOKHSA-N	281.311	3.247	30	40	CGEB	
Fc1ccc(N/N=C/c2ccc3c(c2)OCCO3)c(F)c1	5161900	KKGBPHMEIAIUGK-GIJQJNRQSA-N	290.269	3.182	30	40	CGEB	
Cc1cc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)cc1	4652938	OXHKZXOLVOCHHA-UHFFFAOYSA-N	270.396	3.068	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)Nc1ccccc1N(C)CC	78586936	QTNXRFRPLKMDLU-CYBMUJFWSA-N	288.395	3.156	30	40	CGEB	
COc1ccc(/N=C\c2cc(OC)c(OC)cc2C)cn1	408548528	IFCWYEKPJQMDOK-MFOYZWKCSA-N	286.331	3.166	30	40	CGEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1	22069645	GXCACANPZNAICD-WOJGMQOQSA-N	278.315	3.172	30	40	CGEB	
Cc1sc(C/C(N)=N/O)nc1-c1ccc(Cl)cc1	67172524	MGBYXFVJIDENCI-UHFFFAOYSA-N	281.768	3.061	30	40	CGEB	
COc1cc(C=C2C(=O)CC(C)(C)CC2=O)ccc1C	33718489	NZUICBTVEJFPCA-UHFFFAOYSA-N	272.344	3.345	30	40	CGEB	
Cc1cc(Cl)ccc1N/N=C1\C(=O)Nc2ccccc21	40141388	AJVIYMXQYDHVRZ-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
C=CCOc1c(C=O)cc(Br)cc1OCC	225274765	RDXWMDJTMDCMBR-UHFFFAOYSA-N	285.137	3.225	30	40	CGEB	
C[S@](=O)c1ccc(CNc2ccc(F)cc2C#N)cc1	80246782	YZRKZURCXPKIIV-HXUWFJFHSA-N	288.347	3.047	30	40	CGEB	
C=CCNC(=O)CCc1ccc(Cl)c(Cl)c1	225320447	MQMUDXGJRRRJOT-UHFFFAOYSA-N	258.148	3.228	30	40	CGEB	
C=CC12CCN(CC1)[C@H]([C@@H](O)c1ccnc3ccccc13)C2	255188566	KKAXKCAVAOUING-ROUUACIJSA-N	294.398	3.309	30	40	CGEB	
CC1=CCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13407737	ZXNXVOCHKYFGJT-JLHYYAGUSA-N	276.252	3.011	30	40	CGEB	
O/N=C1/C[C@H]2CCCC[C@H]2C[C@@]1(O)c1ccccc1	5395538	KMELCHREZIDTNB-SXZCTKSLSA-N	259.349	3.305	30	40	CGEB	
CC/C(Cl)=N/OC(=O)Nc1ccc(F)cc1F	100228512	XCFSXBDWACVBHR-DHDCSXOGSA-N	262.643	3.476	30	40	CGEB	
CSc1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1	6182764	UAJGCGFVRSIVEX-LICLKQGHSA-N	295.367	3.184	30	40	CGEB	
CCc1nc(NC(=O)c2cccc(C#N)c2)sc1C	40539544	PCQUAJKYEWRMFD-UHFFFAOYSA-N	271.345	3.138	30	40	CGEB	
N#Cc1c(N)nc(-c2ccccc2)nc1Nc1ccccc1	1590457	YPTBAHYYOONCTL-UHFFFAOYSA-N	287.326	3.341	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1OC	9322713	AADRCLCCILPVQL-KRWDZBQOSA-N	294.354	3.448	30	40	CGEB	
Cc1ccc(C)c(NC(=O)[C@@H](C#N)Cc2ccncc2)c1	420022	KCTGYCBIJVCXSC-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
C[C@H]1SCCN(C(=O)Nc2ccc(F)cc2C#N)[C@@H]1C	89920020	HPNUSZFXESKDQJ-NXEZZACHSA-N	293.367	3.055	30	40	CGEB	
O=C(O)c1ccc(C/N=C/c2ccc(N3CCCC3)o2)cc1	59138645	XMTXYYPIKUTVGU-LDADJPATSA-N	298.342	3.197	30	40	CGEB	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)F	306226137	FYDIPBYLYCBUSI-UHFFFAOYSA-N	268.112	3.232	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2ccccc2OC)o1	27562510	LZAIFQMSQOHHLZ-RQZCQDPDSA-N	282.303	3.034	30	40	CGEB	
CCOc1ccc(/C=N/C[C@H]2COc3ccccc3O2)cc1	15931075	HLBJJVAXZJXIOJ-ZVCOJXFSSA-N	297.354	3.344	30	40	CGEB	
N#Cc1cccc(S[C@@H](C(N)=O)c2ccc(F)cc2)c1	95412686	FGUZAEZOYQWOOZ-CQSZACIVSA-N	286.331	3.016	30	40	CGEB	
Cc1cccc2c(NCc3cccnc3)c(C#N)cnc12	89689025	XDJOHNYCJRCMDR-UHFFFAOYSA-N	274.327	3.422	30	40	CGEB	
CCOc1cc(Br)cc(C#N)c1OCC	225290425	KLMMQSIYDYHDID-UHFFFAOYSA-N	270.126	3.118	30	40	CGEB	
C=CCC[C@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	89065442	FWLANCKSKXDFAN-HNNXBMFYSA-N	283.368	3.055	30	40	CGEB	
C=C(Br)COc1cc(C)cc(C)c1C#N	96526178	CZTHMDLIFNUOTC-UHFFFAOYSA-N	266.138	3.463	30	40	CGEB	
CCCN(CC#Cc1ccc(OC)c(F)c1)CCC	95632233	GBZAHWUISRHDCU-UHFFFAOYSA-N	263.356	3.308	30	40	CGEB	
COc1cc(C)c([C@@H](C)Nc2ccc(C#N)cn2)cc1OC	52159015	IYAKYXIWINFEEE-GFCCVEGCSA-N	297.358	3.452	30	40	CGEB	
COc1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1[N+](=O)[O-]	95442575	VINRZDPDLZWMGB-UHFFFAOYSA-N	294.270	3.018	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	236379	UWTZIROPBKLYDF-CXUHLZMHSA-N	284.271	3.254	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2ccc(/C=N\O)cc2)c1	8369955	LDRRDXDNAUCCRW-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
CNc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N	20387985	JRXZANOFZXWAIV-UHFFFAOYSA-N	257.259	3.311	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C#N)c2)s1	100871596	CNFVZGSKRYFKRT-CYBMUJFWSA-N	294.335	3.134	30	40	CGEB	
Cc1cccc(NC(=O)N(O)C2(C#N)CCCCC2)c1	4809109	STQGLYFQCIGTJV-UHFFFAOYSA-N	273.336	3.445	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)o1	12549479	CBUNJWBRCDUMFI-VMPITWQZSA-N	297.354	3.321	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1F	24039063	LWKDNTXOUILPRM-JTQLQIEISA-N	286.281	3.327	30	40	CGEB	
Cc1ccc(-c2c[nH]c(=N)c(C#N)c2-c2ccncc2)cc1	408814155	RSJWKNFCNZKIIY-UHFFFAOYSA-N	286.338	3.403	30	40	CGEB	
CC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1	48517122	OJPRVLMIODDVAV-UHFFFAOYSA-N	287.363	3.289	30	40	CGEB	
Cc1c(-c2ccccc2)sc2ncn(CCC#N)c(=O)c12	5291322	OYJLQSXKBWCPTO-UHFFFAOYSA-N	295.367	3.347	30	40	CGEB	
COc1cccc([C@]2(CC#N)CCOC(C)(C)C2)c1	4592857	WYVKICHWSFQNMT-MRXNPFEDSA-N	259.349	3.436	30	40	CGEB	
C=CCN(CC=C)C(=O)C12CC3CC(CC(C3)C1)C2	5638956	DHNZXIPYNNVSLX-UHFFFAOYSA-N	259.393	3.403	30	40	CGEB	
O=C1/C(=C\c2cccnc2)CC/C1=C\c1cccnc1	8643104	VWOZSYQLWMRUOP-CKOAPEAFSA-N	262.312	3.307	30	40	CGEB	
N#Cc1cc(F)c(N[C@@H](CCO)c2cccs2)c(F)c1	71920874	NOLHNZCHCGFDNQ-LBPRGKRZSA-N	294.326	3.434	30	40	CGEB	
CC(C)(C)CN(CCC#N)C(=O)[C@]1(C)CC1(Cl)Cl	71911026	CLRXFMGPSBROBJ-LBPRGKRZSA-N	291.222	3.359	30	40	CGEB	
C[C@H](NCC#N)c1ccc(Oc2cccnc2)c(F)c1	97033530	AGAYACHGGWLOLE-NSHDSACASA-N	271.295	3.187	30	40	CGEB	
CC1(C)Cc2nc(OCc3ccccc3)c(C#N)cc2CO1	32103728	AXMGCIHKIYVVCW-UHFFFAOYSA-N	294.354	3.384	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO	345622	YAUKSCGKZYUZRH-SUNYJGFJSA-N	296.414	3.272	30	40	CGEB	biogenic
N#CCCCOc1ccc(Br)cc1F	34937001	NGJWIWPPFHQTJX-UHFFFAOYSA-N	258.090	3.271	30	40	CGEB	
Cc1cc(/C=N/O)cnc1SCc1ccccc1	72222400	YAPUCWDHGMTBNQ-CXUHLZMHSA-N	258.346	3.490	30	40	CGEB	
CC(C)(C)OC(=O)NC1(C#C[Si](C)(C)C)CCC1	1772714726	NRDRDGQHYOUOAS-UHFFFAOYSA-N	267.445	3.315	30	40	CGEB	
Cc1cc(C)cc(-c2nnc(SCCC#N)o2)c1	5219331	QJZGUUDRHOHCBQ-UHFFFAOYSA-N	259.334	3.359	30	40	CGEB	
C=CCn1c(C)cs/c1=N\c1ccc(C(C)=O)cc1	5519043	WNWSSDJVOBAXCC-NXVVXOECSA-N	272.373	3.479	30	40	CGEB	
Cc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O	198771	VGDKRGXGRUZAOV-UHFFFAOYSA-N	257.333	3.249	30	40	CGEB	
Cc1ccc(C(=O)O/N=C2\Sc3ccccc3C2=O)cc1	227541	BBFIYSIQJNYGHB-ICFOKQHNSA-N	297.335	3.454	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2cccs2)c1	41636805	ULGGAJDGSSVONY-CMDGGOBGSA-N	253.326	3.381	30	40	CGEB	
COC(=O)c1ccc(/C=C2/COc3ccccc3C2=O)cc1	33417874	ZGXSZFFFBKCLDC-UVTDQMKNSA-N	294.306	3.132	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccsc2)SC1=S	1023112	KFQNRNGUTJKOSJ-TWGQIWQCSA-N	267.400	3.135	30	40	CGEB	
COc1ccc(C(C)(C)C#N)cc1Br	34511616	JGGZPGKGGBQLJA-UHFFFAOYSA-N	254.127	3.259	30	40	CGEB	
CCOC(=O)/N=C/c1ncc(C(F)(F)F)cc1Cl	1400614	OQPIAYGEAXGFFM-FZSIALSZSA-N	280.633	3.329	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	34854552	DEJIFOONNRIRJB-KRXBUXKQSA-N	299.282	3.205	30	40	CGEB	
C=CCO[C@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC	57994275	GKEZZLMYPUWJIK-SNVBAGLBSA-N	283.755	3.187	30	40	CGEB	
Cc1ncc(CN(C)c2snc(Cl)c2C#N)s1	44976859	KBJXQVXGULCVED-UHFFFAOYSA-N	284.797	3.070	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(C(C)=O)s2)c1	12921733	PMEXREFISDUHCU-UHFFFAOYSA-N	269.325	3.184	30	40	CGEB	
O=C1Nc2ccccc2/C1=N\Nc1cccc(Cl)c1	13122408	AEVIOSRLIRIMJN-UHFFFAOYSA-N	271.707	3.108	30	40	CGEB	
CCOc1ccc(/C=N/c2ccc(N)c([N+](=O)[O-])c2)cc1	4551550	HYKQGXOQUGFTPP-LICLKQGHSA-N	285.303	3.326	30	40	CGEB	
CC(C)n1cnnc1SCc1ccc(C#N)cc1	5417429	CKDAMARGSMTKSH-UHFFFAOYSA-N	258.350	3.023	30	40	CGEB	
C/C(=C\C(=O)C(F)(F)F)N(C)CCOc1ccccc1	6585649	JOPVJOLKPYVMFM-ZHACJKMWSA-N	287.281	3.032	30	40	CGEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1cccc(F)c1)O2	6719644	WGNBQSNWRSRMSC-AUWJEWJLSA-N	270.259	3.456	30	40	CGEB	
CC(C)Oc1ccc(Br)cc1/C=N/O	5727357	GULIYOQSYUIHLE-WUXMJOGZSA-N	258.115	3.044	30	40	CGEB	
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)COc2ccccc21	4837224	ZBDDYTVOLUGPBT-XFXZXTDPSA-N	281.267	3.254	30	40	CGEB	
N#C[C@@H]1CC[C@@H](OC(=O)c2cccc3ncccc23)C1	97034356	YZGAAZZREQZWMC-VXGBXAGGSA-N	266.300	3.084	30	40	CGEB	
C=CCOc1c(Cl)cc(C=O)cc1Br	408844079	BURHORAHURJXEY-UHFFFAOYSA-N	275.529	3.480	30	40	CGEB	
O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2	85390107	JRWQPQMYYINXMF-AUWJEWJLSA-N	284.242	3.140	30	40	CGEB	
C=CCN(CC=C)c1ccc(N)cc1C(F)(F)F	42783228	ZLQFBFOJCPSBNM-UHFFFAOYSA-N	256.271	3.466	30	40	CGEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(C(N)=O)c2)c1	44844443	AMUZVWAFEWWUCG-CMDGGOBGSA-N	294.354	3.211	30	40	CGEB	
C=C1[C@H]2C[C@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1OC(C)=O	225277592	ZWIVVTOKXTZAOT-ANQUJSFKSA-N	280.408	3.462	30	40	CGEB	biogenic,in-vitro
COc1ccc(-c2nc(Cl)c(C#N)c(C#N)c2C)cc1	35323796	BBRYOWALJLQXRB-UHFFFAOYSA-N	283.718	3.462	30	40	CGEB	
Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c1	39268595	XTKNYLGLYDBLBO-ZZXKWVIFSA-N	282.295	3.325	30	40	CGEB	
CCCCCNC(C)=C1C(=O)c2ccccc2C1=O	102055860	XPYAVICMRYXQPB-UHFFFAOYSA-N	257.333	3.119	30	40	CGEB	
COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2O)cc1	100354172	UCPKDZRIVQBHHI-DHDCSXOGSA-N	272.260	3.060	30	40	CGEB	
C=C(Cl)COC(=O)c1cccc(Nc2ncccn2)c1	24776169	AMQDVZQSVOVBQO-UHFFFAOYSA-N	289.722	3.130	30	40	CGEB	
Cc1ccc([C@H](OC[C@H]2CO2)c2ccccc2)cc1	3389602	JEFBFSPUPJAMED-IAGOWNOFSA-N	254.329	3.500	30	40	CGEB	
Cc1cccc2c1C(=O)N(C)[C@H](c1ccc(C#N)cc1)N2	69493639	VRDCZWHULOQLMZ-MRXNPFEDSA-N	277.327	3.063	30	40	CGEB	
CC(C)n1c([C@H]2CCCN(CC#N)C2)nc2ccccc21	71907425	ULKYHXLMLFCQBY-AWEZNQCLSA-N	282.391	3.320	30	40	CGEB	
O=C[C@H](Cc1ccccc1)C(=O)CCc1ccccc1	31938449	AIKKUBJCVHPFAO-KRWDZBQOSA-N	266.340	3.246	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1	49876786	UWIDYFWGORPCNX-AWEZNQCLSA-N	280.327	3.016	30	40	CGEB	
C[C@H](/C(O)=N/S(=O)(=O)CC1CCCC1)c1ccccc1	97098215	UZXLUTJRMCLKSJ-LBPRGKRZSA-N	295.404	3.267	30	40	CGEB	
CC[C@H]1CCCCN1c1nn(-c2ccc(F)cc2)nc1C#N	256046414	FTBRUXGOBBXNMD-ZDUSSCGKSA-N	299.353	3.047	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(C(=NO)C(F)(F)F)CC1	382564562	BEDQXXYBOFAGNO-UHFFFAOYSA-N	296.289	3.026	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)c1ccc(F)cc1Cl	42296364	HRPLLKKDOHYOSD-VIFPVBQESA-N	268.719	3.101	30	40	CGEB	
COc1ccc(/C=N\c2n[nH]c3nc(C)cc(C)c23)cc1	12950296	NRHOSXPMBVEEMC-MFOYZWKCSA-N	280.331	3.334	30	40	CGEB	
COC(=O)/C(O)=C/C(=O)c1ccc(Oc2ccccc2)cc1	20120494	QZBLFFCRYWIBDF-WJDWOHSUSA-N	298.294	3.277	30	40	CGEB	
CN(C1=CC(=O)c2ccccc2C1=O)c1ccccc1	3073878	AUVGWGXCTGPJKZ-UHFFFAOYSA-N	263.296	3.086	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@@H](CN2CCCCCC2)C1	69538432	TZZSCSZMOKWKFA-INIZCTEOSA-N	298.434	3.046	30	40	CGEB	
C#CC[C@H](O)c1ccc(OC)c(OCc2ccccc2)c1	1643586	RPALFTMJFHWELC-INIZCTEOSA-N	282.339	3.331	30	40	CGEB	
COc1cc(/C=N/c2ccc(O)cc2)ccc1OC(C)=O	288238	CHSRSTHYVUCKIX-LICLKQGHSA-N	285.299	3.077	30	40	CGEB	
N#C[C@@H](C(=O)c1ccc(F)cc1)C(=O)c1cccs1	103503159	QPDQNVNFUAANSS-NSHDSACASA-N	273.288	3.093	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cccnc2SC)c1	24925153	UBGXMWPMRITQAP-UHFFFAOYSA-N	268.341	3.037	30	40	CGEB	
CC(C)c1n[nH]c(=S)n1/N=C/c1ccc(N(C)C)cc1	5833444	BEQZGYJSGXGZOL-OQLLNIDSSA-N	289.408	3.012	30	40	CGEB	
CC[C@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1	89941838	RHZAHPJMNIJLLU-INIZCTEOSA-N	286.375	3.281	30	40	CGEB	
N#C/N=C(/Nc1ccccc1F)SCc1ccccn1	72408138	WRKBKAABGZFVGF-UHFFFAOYSA-N	286.335	3.403	30	40	CGEB	
CC1(C)OB(c2c(F)cc(Cl)cc2Cl)OC1(C)C	199594218	UPFNQDGYCCVBSF-UHFFFAOYSA-N	290.958	3.432	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1	245232001	NSRQRKHYRJGBQW-YESZJQIVSA-N	290.427	3.287	30	40	CGEB	
CCOc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1	642814790	DULKVCRGMBGMFU-UHFFFAOYSA-N	282.576	3.038	30	40	CGEB	
N#Cc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1	85571	HMGCRJHWJMZRRJ-DHDCSXOGSA-N	292.269	3.042	30	40	CGEB	
CCSC(=O)/C(CC)=N\OCc1ccccc1	5048426	OJUSLZYYLVWEAZ-OWBHPGMISA-N	251.351	3.249	30	40	CGEB	
Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccco2)S1	13915534	UUXJIFAIPBUMIT-LCYFTJDESA-N	284.340	3.480	30	40	CGEB	
N#Cc1cn(CC(=O)Nc2ccccc2F)c2ccccc12	54204	ATGCXLIHOPWTLD-UHFFFAOYSA-N	293.301	3.291	30	40	CGEB	
Cc1cccc(NC(=S)C(=O)Nc2ccccc2C#N)c1	124424	RYQVBEUVHGSAPE-UHFFFAOYSA-N	295.367	3.245	30	40	CGEB	
C(#CCN1CCCCC1)COC/C=C/c1ccccc1	1841058	DRLDMGGQAJOFGM-FMIVXFBMSA-N	269.388	3.206	30	40	CGEB	
N#Cc1c(N)cc(N)nc1SCc1cccc(Cl)c1	21972498	GSUQANDCCOIYRF-UHFFFAOYSA-N	290.779	3.063	30	40	CGEB	
Cc1ccc(/N=C\c2ccc(C(N)=S)cc2)cc1	104189116	ZEFZPCKVMIHZBN-YVLHZVERSA-N	254.358	3.380	30	40	CGEB	
CCOc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1	1830856	RKYXMYSZTYCBBH-UHFFFAOYSA-N	292.358	3.409	30	40	CGEB	
COc1ccccc1NC(=O)Nc1sccc1C#N	3305990	HVHACYPXJHSKRA-UHFFFAOYSA-N	273.317	3.272	30	40	CGEB	
CCc1ccccc1NC(=O)COc1cccc(C#N)c1	3408418	VJCUQNMGZRMWTK-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1cccs1	5578986	MAWAMTPGLBMUCO-SNVBAGLBSA-N	256.330	3.111	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccccc2OC(F)F)cc1	14908280	ZIVYAIBOXZIJDL-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1	6925502	DNDWMDCFAXBBKL-RMKNXTFCSA-N	262.312	3.469	30	40	CGEB	
C=CCN(C(=O)Nc1cccc2cccnc12)C1CC1	95458802	WYZGUVLOSQTCFS-UHFFFAOYSA-N	267.332	3.417	30	40	CGEB	
Cc1cc(NC(=O)c2cccc(C#N)c2)n(C(C)(C)C)n1	32931766	BMARLMQOILZGCV-UHFFFAOYSA-N	282.347	3.071	30	40	CGEB	
CCc1n[nH]c(=S)n1/N=C/c1ccc(OC(C)C)cc1	41223823	SQOBHDDGSYWEOA-OQLLNIDSSA-N	290.392	3.172	30	40	CGEB	
N#CCC[C@H](C#N)Cn1ncnc1-c1ccccc1Cl	96435833	WQFKQZWSQXQJOD-LLVKDONJSA-N	285.738	3.042	30	40	CGEB	
CCSc1cc(C(=O)Nc2ccccc2C#N)ccn1	69557832	AYDWVWAKEZJFSI-UHFFFAOYSA-N	283.356	3.318	30	40	CGEB	
C=CCc1cc(C(=O)N2CCC[C@H](C)C2)ccc1OC	13670924	VURDEBJLDVPZGI-ZDUSSCGKSA-N	273.376	3.296	30	40	CGEB	
COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1	19096773	LJDWBWCXFCOQFZ-UHFFFAOYSA-N	281.359	3.351	30	40	CGEB	
O=C(O)c1cc(N/N=C/c2cccc(O)c2)ccc1Cl	5417109	LKVZRDNAABMEEK-LZYBPNLTSA-N	290.706	3.190	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1	40357702	HLDAIYAWKLLPDE-GFCCVEGCSA-N	271.147	3.415	30	40	CGEB	
CC(=O)Nc1cccc([C@@H](C)NCc2cccc(C#N)c2)c1	28925019	SBXHACSRDZBAHT-CYBMUJFWSA-N	293.370	3.367	30	40	CGEB	
Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)c(O)c1	1640982	OIBBMNNAQNKPSP-UHFFFAOYSA-O	278.331	3.024	30	40	CGEB	
N#CCC(=O)c1cc(Br)ccc1Cl	2579798	KNRIDDFLYKHQED-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
C(=N\N1CCCCCC1)\c1ccc2ccccc2n1	4918190	OVUNTSIMUSJINY-LGMDPLHJSA-N	253.349	3.445	30	40	CGEB	
C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1ccccc1F	6401266	YHCGDTWSLSALGK-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
CS/C(=N/Cc1ccco1)N1C[C@@H](C)C[C@@H](C)C1	100418772	MLNAIGBVMQKLCU-NQRCHRBVSA-N	266.410	3.477	30	40	CGEB	
COc1ccc(/C=N\c2ccc(NC(C)=O)cc2)cc1OC	100207592	LHALCMHYEXIZLF-WQRHYEAKSA-N	298.342	3.413	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2cccc(F)c2)o1	58264759	JODXLKBBWKMCSM-FNORWQNLSA-N	274.247	3.101	30	40	CGEB	
COc1ccc(-c2csc([C@@H](C#N)C(=O)C3CC3)n2)cc1	58405429	HROLQAABEUZJJG-ZDUSSCGKSA-N	298.367	3.405	30	40	CGEB	
COc1ccc(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)cc1	408849898	AKXIAMFCJSHPEF-OTWJJXBCSA-N	299.326	3.298	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1cccc(F)c1	13013273	XFKMOSUGMXQMID-NSHDSACASA-N	285.274	3.070	30	40	CGEB	
CCOc1cccc(C(=O)N[C@H](C#N)c2ccsc2)c1	69812818	SXZUJVRMQLWCBB-CQSZACIVSA-N	286.356	3.141	30	40	CGEB	
CO/N=C(/COc1ccc(F)cc1)c1ccc(OC)cc1	5526815	PXPSNURBDQLZMH-VLGSPTGOSA-N	289.306	3.264	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2cccc3cc[nH]c23)n1	76764146	HQMIHPWGZQWDHE-GFCCVEGCSA-N	281.340	3.423	30	40	CGEB	
CCCCCCCCCCCC[N+](C)(CCO)CCO	95858917	VVWPRBUPUHNJPX-UHFFFAOYSA-N	288.496	3.339	30	40	CGEB	
C[C@H](C#N)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	1772820795	OOCGCBCYTZTRFE-SCSAIBSYSA-N	285.134	3.086	30	40	CGEB	
O[C@@](C#CCN1CCCCCC1)(c1ccccc1)C1CC1	4805070	QBRNKXZNBICJCR-IBGZPJMESA-N	283.415	3.164	30	40	CGEB	
Cc1cccc(C(=O)N[C@@H](C)c2cccc(C#N)c2)c1	75275586	JUZJAQGGWZBEJZ-ZDUSSCGKSA-N	264.328	3.358	30	40	CGEB	
O=C(/C=C/c1cccc2c1OCCCO2)c1cccc(O)c1	53105389	GRKMRUPXUDODAN-CMDGGOBGSA-N	296.322	3.450	30	40	CGEB	
O=C1C=C/C(=N/Nc2ccc(Cl)cc2)c2cccnc21	100401580	SWUMAVYHJVCIEJ-UYRXBGFRSA-N	283.718	3.304	30	40	CGEB	
C/C(=N\Nc1nncc2ccccc12)c1ccco1	6287631	BRWZCNHKDDOGEF-MHWRWJLKSA-N	252.277	3.059	30	40	CGEB	
CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1O	96767382	PQUMEHGLZVYQPM-LCYFTJDESA-N	296.322	3.450	30	40	CGEB	
C=C(C)CN(CC)C(=O)N[C@H]1CCc2c(OC)cccc21	95414443	LIQRMCDNYBRMCQ-HNNXBMFYSA-N	288.391	3.290	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1cccc(-n2cccn2)c1	78953704	FIRRSMBVBGHCKA-CYBMUJFWSA-N	289.342	3.312	30	40	CGEB	
O=C(O)c1ccc(Cl)c(-c2ccc(/C=N\O)o2)c1	409005637	FXLIQJWOVQUANE-NSIKDUERSA-N	265.652	3.106	30	40	CGEB	
COc1c(Br)ccc(Cl)c1CC#N	169799918	CSYDCFNONDTYHH-UHFFFAOYSA-N	260.518	3.177	30	40	CGEB	
O=C(/C=C/c1ccco1)c1cc2ccccc2oc1=O	4268133	XASBDPUGQRZKQT-BQYQJAHWSA-N	266.252	3.282	30	40	CGEB	
O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1	6092599	FTEGUKWEUQPKIS-YDWXAUTNSA-N	266.296	3.394	30	40	CGEB	biogenic,in-vivo
COc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1	17014182	SILQXAXNJHVTEY-RMKNXTFCSA-N	270.284	3.003	30	40	CGEB	
CC12CN3CC(C)(CN(C1)C3C1(CCC#N)CCCC1)C2	19332156	UIEUBILSXSJYNR-UHFFFAOYSA-N	287.451	3.224	30	40	CGEB	
CC(=O)ON(C(C)=O)c1ccc2c(c1)Cc1cc(F)ccc1-2	1682484	UGPXDTNNWMEMHJ-UHFFFAOYSA-N	299.301	3.228	30	40	CGEB	
Cc1cc(C)c(/C=N/N2C(=O)c3ccccc3C2=O)c(C)c1	62478	KMMRTFCKSXRZJN-VXLYETTFSA-N	292.338	3.242	30	40	CGEB	
N#C[C@@H](C(=O)C(=O)Nc1cccc(Cl)c1)c1ccccc1	1613703	RWGFMBWGORPXSX-CQSZACIVSA-N	298.729	3.155	30	40	CGEB	
N#C[C@@]1(c2ccccc2)CCCN1C(=O)c1ccccc1	285997	WDHQOSCHHDJELK-GOSISDBHSA-N	276.339	3.342	30	40	CGEB	
O=C1/C(=C\c2ccc(F)cc2)Oc2cc(O)ccc21	539424	LRUJRAQGJJEHMX-VGOFMYFVSA-N	256.232	3.148	30	40	CGEB	in-vitro
Cc1ccsc1CN(C)C(=O)c1ccc(C#N)cc1	23040227	YLRSTSFBCFUCMC-UHFFFAOYSA-N	270.357	3.200	30	40	CGEB	
CCCc1cc(C(=O)OC/C(C)=N\O)c2ccccc2n1	104371969	VYSNNXAYFYKZAR-WQRHYEAKSA-N	286.331	3.194	30	40	CGEB	
CSCc1ccc(C(=O)Nc2cccc(C#N)c2)o1	12595135	HIRCOKOYWNXFGE-UHFFFAOYSA-N	272.329	3.267	30	40	CGEB	
Cc1cc(NC(=O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1C	19163612	XWEUKHXCMKZOQL-UHFFFAOYSA-N	295.298	3.336	30	40	CGEB	
Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1	19944729	WDVGRZJJCSPCDM-UHFFFAOYSA-N	251.211	3.016	30	40	CGEB	
C[C@H](c1cccnc1)N(C)Cc1cc(C#N)cs1	97113710	FSDYHBGDFCJYSS-LLVKDONJSA-N	257.362	3.208	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cn2)cc1	4401873	DWKKWVJEQCRVKJ-VGOFMYFVSA-N	261.668	3.394	30	40	CGEB	
C=CCc1cc(C(N)=O)cc(OC)c1OCc1ccccc1	216882934	KXJJYUPHCVIHJJ-UHFFFAOYSA-N	297.354	3.102	30	40	CGEB	
CC(C)(C)S[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1	96120040	NQFHXKCIDRFIAN-AWEZNQCLSA-N	288.416	3.304	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccc1	17059927	ATKADZVINWFQOE-VURMDHGXSA-N	252.269	3.311	30	40	CGEB	
COC(=O)/C=C\C(=N/Nc1ccccc1)c1ccccc1	17322489	VRKKUAQKBLSVLY-FGXPPSQBSA-N	280.327	3.232	30	40	CGEB	
CN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CCCC2=O	67219	SFFWVNHGSDVUOD-CQSZACIVSA-N	290.750	3.043	30	40	CGEB	
CCc1nc(CN(C)c2nc(C)cc(C)c2C#N)cs1	83830296	AAMFBKRSYBQACI-UHFFFAOYSA-N	286.404	3.225	30	40	CGEB	
C[C@@]12CC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)O[C@]3(C)CC[C@H]12	4758214	RTTQARJXLDHUQT-BBZRVKOSSA-N	288.387	3.424	30	40	CGEB	
N#C[C@@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1	358172	LDAXQXGXEFYYAV-OLZOCXBDSA-N	280.352	3.142	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@H]1c1cccs1	14043559	DVUPYRHSWNUWRO-LBPRGKRZSA-N	255.346	3.356	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)C1(c2cccc(Cl)c2)CC1	69451896	GYVUMYXJDNVCEY-LBPRGKRZSA-N	290.794	3.380	30	40	CGEB	
N#Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1	7057220	XFMJDENMVOQYPC-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
CC[C@@H](Nc1cccc(Oc2ccc(C#N)cc2)c1)C(N)=O	72281427	QSJWAMAQOSLXFC-MRXNPFEDSA-N	295.342	3.026	30	40	CGEB	
C[C@H]1C[C@H](C)CN(c2oc(-c3cccnc3)nc2C#N)C1	35672212	FQTPBAMDZUXJRK-RYUDHWBXSA-N	282.347	3.091	30	40	CGEB	
C=CCn1cc(CN2CCC(c3ccncc3)CC2)c(C)n1	72397829	UHEPVBIHRQCYCP-UHFFFAOYSA-N	296.418	3.152	30	40	CGEB	
C=C1C(C)(C)[C@]2(NC(=O)OC(C)(C)C)CC[C@@]1(C(=O)O)C2	85398775	WEWULZAHWQERJX-CVEARBPZSA-N	295.379	3.101	30	40	CGEB	
COCc1ccccc1NCCOc1cccc(C#N)c1	96427429	BKMDKCKKZRJXTG-UHFFFAOYSA-N	282.343	3.196	30	40	CGEB	
C=CCN1CCN(Cc2ccsc2)Cc2cccnc21	96060949	WPUWQRGEXKVYCD-UHFFFAOYSA-N	285.416	3.151	30	40	CGEB	
C[C@@H](C#N)OCCC(F)(C(F)(F)F)C(F)(F)F	1083811095	VTGRVVURUMWYPI-YFKPBYRVSA-N	267.144	3.138	30	40	CGEB	
O=C1Oc2ccc(Cl)cc2N/C1=C/C(=O)c1ccccc1	100875723	QGJSQHBABFCYOH-UKTHLTGXSA-N	299.713	3.438	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H](c2ccccc2)C2CC2)cc1	11203736	KXGAVYATPCWHIO-QGZVFWFLSA-N	276.339	3.439	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O	11869336	ICMWTPVWUOBMQZ-NVNXTCNLSA-N	268.268	3.017	30	40	CGEB	biogenic
O=C1C(=C[C@@H]2C[C@H]3C=C[C@H]2C3)C(=O)c2ccccc21	104888372	YVPCMEYEDBYDCV-SRVKXCTJSA-N	250.297	3.204	30	40	CGEB	
C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1O	101680259	LDCXXHWSEKXUOB-XNTDXEJSSA-N	271.276	3.137	30	40	CGEB	
CNc1nc(SC[C@H](C#N)CCC#N)nc2ccccc12	32848736	YNKXRCGCNVTVHB-NSHDSACASA-N	297.387	3.207	30	40	CGEB	
C/N=C1/S/C(=C\c2cccn2-c2ccccc2)C(=O)N1C	101696133	IJZGGIGWVYUHOO-UGCQAGLLSA-N	297.383	3.009	30	40	CGEB	
CCc1ccc(NC(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1	103504547	GXTFXWZQGKDPNQ-AWEZNQCLSA-N	286.375	3.333	30	40	CGEB	
CCc1ccc(C(=O)c2c(N)c(C#N)c3ccccn23)cc1	22760120	SIFDHSHZGVWRRC-UHFFFAOYSA-N	289.338	3.187	30	40	CGEB	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2c(O)cccc21	69878549	OWCAEJYEIMVIKL-DHZHZOJOSA-N	281.267	3.123	30	40	CGEB	
CC1(C)/C(=C/c2csnn2)C(=O)c2ccccc21	58248504	TXGWJNHSPMTPCD-KPKJPENVSA-N	256.330	3.096	30	40	CGEB	
C[C@@H]1CC[C@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1	4184541	DPGGKDIWMDCOAY-BZUAXINKSA-N	282.448	3.232	30	40	CGEB	
Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1C	408789972	PECGVENBRHPBBN-DHDCSXOGSA-N	257.293	3.301	30	40	CGEB	
O=S(=O)(CC1CC1)/N=C(\O)CCCC1CCCC1	96442111	VITRENHNYFRWBS-UHFFFAOYSA-N	273.398	3.043	30	40	CGEB	
CCOc1ccc(/N=C2/SCCCN2C)cc1	13111076	DUBOCRZVGGGQSK-BUHFOSPRSA-N	250.367	3.142	30	40	CGEB	
CC/N=C(/NCC)NCc1cc2sccc2s1	97227963	UDKVWNSBFSEBDH-UHFFFAOYSA-N	267.423	3.038	30	40	CGEB	
COc1cc(C#N)cc2nc(-c3ccc4c(c3)OCO4)oc12	85408634	CPIYGMPWJHVESA-UHFFFAOYSA-N	294.266	3.104	30	40	CGEB	
CCc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)o1	100871529	QQWCFRXAALFZRV-NSHDSACASA-N	287.340	3.417	30	40	CGEB	
COc1ccc(C(=O)C[n+]2cc3ccccc3cc2C)cc1	1668710	GPPGMEKCYCLXDB-UHFFFAOYSA-N	292.358	3.327	30	40	CGEB	
C=CCNC(=S)Nc1cc(Cl)ccc1Cl	2669150	NVWQXGOPUASPAE-UHFFFAOYSA-N	261.177	3.466	30	40	CGEB	
COC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N	547958	SDUQCXJCQSECBM-UHFFFAOYSA-N	276.342	3.131	30	40	CGEB	
Cc1nnc(N[C@H](C)c2ccc(F)cc2)c(C#N)c1C	24053405	WBZSKLXUKUUADO-LLVKDONJSA-N	270.311	3.277	30	40	CGEB	
Cc1ccc(CNC(=O)NCC#Cc2ccccc2)c(C)c1	56384776	LRQWQAQAQGNJNS-UHFFFAOYSA-N	292.382	3.154	30	40	CGEB	
C=CC/N=c1\scc(-c2ccccc2)n1CC=C	16711496	ZKFBRJUUZAVMFD-NXVVXOECSA-N	256.374	3.489	30	40	CGEB	
C#CCN(C(=O)/C=C/c1csc(C)n1)C1CCCCC1	65776852	RFAWYVHLLNUFOU-MDZDMXLPSA-N	288.416	3.259	30	40	CGEB	
CC(C)(C)CN(CCC#N)Cc1cn2ccccc2n1	71897240	JGEFBIFGZVTBCP-UHFFFAOYSA-N	270.380	3.096	30	40	CGEB	
CCCc1noc(COc2ccc(C#N)cc2Cl)n1	42337734	YOZXTNRVOSIQOP-UHFFFAOYSA-N	277.711	3.126	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2ccc(C)cc2)c1	49896061	PYBDCLLNLRCIPP-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
CC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N	225791439	DVVZFEFORYMXIT-MRXNPFEDSA-N	290.363	3.099	30	40	CGEB	
C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccs2)O1	96056383	FJUWDGNJHMVHCY-FVQBIDKESA-N	293.432	3.073	30	40	CGEB	
O=C(O)[C@@H](CS)Nc1c2ccccc2nc2ccccc12	5497609	DQGKFIHXOFMATO-CQSZACIVSA-N	298.367	3.183	30	40	CGEB	
Cc1cccc(OCCCNC(=O)c2cccc(C#N)c2)c1	21965492	GYIUXMXOONOEAS-UHFFFAOYSA-N	294.354	3.066	30	40	CGEB	
COCCNc1nc(CC(C)C)c2c(c1C#N)CCCC2	20573147	RJROJQJMPDWDKT-UHFFFAOYSA-N	287.407	3.089	30	40	CGEB	
N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1	2605054	RKUMDLWOOZXJPN-UHFFFAOYSA-N	291.763	3.239	30	40	CGEB	
C=C(Br)CCc1cccc(C(=O)O)c1	2579563	HCOWKOSNUKJOPD-UHFFFAOYSA-N	255.111	3.226	30	40	CGEB	
C#CCOC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	3588619	RPLLXWJHCSDOLS-GFCCVEGCSA-N	268.312	3.128	30	40	CGEB	
O=CNc1ccc(Cl)cc1/C(=N/O)c1ccccc1	6863880	LEDGZJDKMYJQHC-SAPNQHFASA-N	274.707	3.135	30	40	CGEB	
C=CCNC(=O)c1cc(C)n(-c2ccccc2F)c1C	32906142	CPEQCNZBXRLRDK-UHFFFAOYSA-N	272.323	3.149	30	40	CGEB	
C[C@@H](c1ccccn1)N(C)c1ccc(C#N)cc1[N+](=O)[O-]	71904137	FVCMXHNAJGLUBR-NSHDSACASA-N	282.303	3.059	30	40	CGEB	
CCC(/C=N/n1cnc2sc(C)c(C)c2c1=O)CC	23219889	HLHMXPAZMIGVFU-FRKPEAEDSA-N	277.393	3.345	30	40	CGEB	
C=CCNC(=O)c1cc(C)n(Cc2ccccc2)c1C	27063515	PRTHRGRXLXUBFS-UHFFFAOYSA-N	268.360	3.069	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)NCCCC	408707538	KHQLPKXFPNBYCC-UHFFFAOYSA-N	284.444	3.160	30	40	CGEB	
Cn1cc(/C=C2/CSc3ccc(Cl)cc3C2=O)cn1	96939708	TUTKCKDEVBNULB-WMZJFQQLSA-N	290.775	3.446	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/c2cccc(F)c2)ccc1O	408963711	OQAZVKGSENHHMV-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
C[C@H](OCc1ccccc1)[C@H](C#N)N(O)Cc1ccccc1	3849359	PWVWXUXPFPCYJI-YJBOKZPZSA-N	296.370	3.375	30	40	CGEB	biogenic
COc1ccccc1N/C(C)=C/C(=O)c1cccnc1	32100594	LCWDLBGPVCAWOS-ZRDIBKRKSA-N	268.316	3.289	30	40	CGEB	
CCCCC[C@@H](O)C#Cc1cc(F)c(F)c(F)c1	95632742	HMTILIWWKNPFMJ-LLVKDONJSA-N	256.267	3.397	30	40	CGEB	
S/C(=N\N=C\c1cccs1)N/N=C/c1cccs1	144076	NLVSQWCSDRRMRQ-INOXDZRUSA-N	294.430	3.053	30	40	CGEB	
C=CCC1=C(C)[C@@H](OC(=O)/C=C/c2ccco2)CC1=O	1596340	MVVLDATUQHZTAB-KIUWMYQTSA-N	272.300	3.070	30	40	CGEB	
COC(=O)c1ccc(CSc2ncccc2C#N)cc1	30822762	ZTWDLPGXXNZDNY-UHFFFAOYSA-N	284.340	3.032	30	40	CGEB	
Cc1cccc(/C=N/c2ccc3[nH]ncc3c2)c1O	100551521	KUQMXOWNPJZRST-LZYBPNLTSA-N	251.289	3.328	30	40	CGEB	
N#Cc1ccc(OC(=O)c2cccc(OC(F)F)c2)cc1	3360192	VTXFTUFAFSWQPO-UHFFFAOYSA-N	289.237	3.379	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccccn1)C2	4821398	UAEYQRVYZONRCN-GUYCJALGSA-N	270.376	3.080	30	40	CGEB	
N#C/N=C1\Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1	6927757	VCYKDPAOUIPMIR-AWEZNQCLSA-N	282.734	3.282	30	40	CGEB	
O/N=C1/CCCCCC[C@H]1Sc1ncccn1	100965037	DYSXMEQKIWMXNG-MKVLZVNKSA-N	251.355	3.122	30	40	CGEB	
Cc1sc(NC(=S)NC(=O)C(C)(C)C)c(C#N)c1C	9140957	OWUYEYNADXUTHE-UHFFFAOYSA-N	295.433	3.096	30	40	CGEB	
CCc1nc2ccccc2n1[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100966024	WVEMASYBVFPFEH-YIUXGDJZSA-N	269.348	3.400	30	40	CGEB	
CSc1cc(-c2ccc(C)cc2)nc(O)c1C#N	68754793	WVTAPXFSHYPPIT-UHFFFAOYSA-N	256.330	3.356	30	40	CGEB	
COc1ccccc1CN/N=C(\C)c1ccccc1	20762318	PGXZMCSDMDVYBD-QGOAFFKASA-N	254.333	3.209	30	40	CGEB	
COc1cccc(-c2nn(-c3ccccc3)cc2/C=N/O)c1	3308118	ZRFLNOFWPCHOMT-WOJGMQOQSA-N	293.326	3.356	30	40	CGEB	
CCc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	12783343	XVEVSBABAROZRD-JXMROGBWSA-N	292.338	3.315	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2scnc2Cl)n1	48308850	AQTJSJNQYVCYPG-LURJTMIESA-N	283.765	3.052	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1CC	111501278	BVYNJZAURZIHCC-UHFFFAOYSA-N	290.407	3.274	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1	5688227	OQRREJLTJIRIFP-GFCCVEGCSA-N	298.317	3.412	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCc2cc(C)on2)n1	7372674	SLEAAXOXDLSDGX-UHFFFAOYSA-N	259.334	3.159	30	40	CGEB	
N#C[C@H](NC(=O)C1=Cc2ccccc2OC1)C1CCCCC1	72313193	BYCUAMQSMAJLQL-INIZCTEOSA-N	296.370	3.051	30	40	CGEB	
C=CCn1c(SCCF)nnc1-c1ccccc1OC	76058717	MPILQGZXEDCRED-UHFFFAOYSA-N	293.367	3.201	30	40	CGEB	
COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)ON=C1C	409081269	GTHONZRIAMYYLK-WTKPLQERSA-N	286.114	3.318	30	40	CGEB	
COC(=O)/C=C1/C(=O)c2ccccc2-c2ccccc21	31716262	HGLDXXGAEALSOV-XNTDXEJSSA-N	264.280	3.106	30	40	CGEB	
N#Cc1ccc(NCCCOC2CCOCC2)cc1Cl	78338759	DWGJCELSYHRMGX-UHFFFAOYSA-N	294.782	3.209	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1/C=C/c1ccco1	48309387	JLFLGTFSIFIMLD-SCOAYWHSSA-N	280.327	3.373	30	40	CGEB	
C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3cccs3)C2)C1	96048187	ZPDXWRGBFHNNDK-HOCLYGCPSA-N	293.432	3.074	30	40	CGEB	
N#CCC1(COC(=O)c2ccc3ccccc3n2)CC1	96442793	HUBVZIYVMZWPFT-UHFFFAOYSA-N	266.300	3.085	30	40	CGEB	
CC(C)(C)c1nc(CSCCCCC#N)no1	96476425	NAARDGXAQDJTBT-UHFFFAOYSA-N	253.371	3.294	30	40	CGEB	
CC1(C)CC2(CN(c3ncc(C#N)cc3Cl)C2)C1	1776000574	WZIJGZUGZHXIMY-UHFFFAOYSA-N	261.756	3.233	30	40	CGEB	
C[C@@H]1S/C(=N\N=C2CCC(C(C)(C)C)CC2)NC1=O	5573366	YJLMSRYZGDQCKW-RGURZIINSA-N	281.425	3.186	30	40	CGEB	
CCCCCc1nnc(N[C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)s1	100950471	SCSMHRULPPGBNQ-OIKKJQTESA-N	294.424	3.311	30	40	CGEB	
O=C(/C=C/c1nccn1CC(F)(F)F)c1cccs1	60376204	OSTKBGUPTWOIRK-ONEGZZNKSA-N	286.278	3.403	30	40	CGEB	
NC(N)=Nc1nc(-c2cc3cc(Cl)ccc3o2)cs1	58666739	WZPHMRJNBSDIAZ-UHFFFAOYSA-N	292.751	3.115	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/NCc2ccccc2Cl)c1	8811495	IQJKWCVEUAMPDN-CXUHLZMHSA-N	289.722	3.372	30	40	CGEB	
N#Cc1cc(F)c(N[C@H](CCO)c2cccs2)c(F)c1	71920873	NOLHNZCHCGFDNQ-GFCCVEGCSA-N	294.326	3.434	30	40	CGEB	
COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C	1382965	MKXZQZIJXDHYCZ-UHFFFAOYSA-N	298.367	3.341	30	40	CGEB	
N#CCSCC(=O)NC1(c2ccc(Cl)cc2)CCC1	48951121	RJFHDRJDEHNOGC-UHFFFAOYSA-N	294.807	3.092	30	40	CGEB	
CC(C)(C)c1ccc(/C=N/n2cn[nH]c2=S)cc1	5685932	URFQEKLDCFNPBY-OVCLIPMQSA-N	260.366	3.120	30	40	CGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cccc(Cl)c1	409097889	NUNXRBIJSAONKS-OVCLIPMQSA-N	276.683	3.089	30	40	CGEB	
C/N=C1/S/C(=C/c2ccc(C(C)C)cc2)C(=O)N1C	408928388	AQXWFYCXPKDWQB-YOXRYGNQSA-N	274.389	3.342	30	40	CGEB	
CC(C)Cc1n[nH]c(/N=C(\O)Cn2ccc3ccccc32)n1	95477030	CARAHKVSLFOVAB-UHFFFAOYSA-N	297.362	3.246	30	40	CGEB	
CN(C)/C=C/C(=O)c1ccc2c3c(cccc13)CC2	32101718	JMIXZJCZMDMZFF-ZHACJKMWSA-N	251.329	3.196	30	40	CGEB	
N#Cc1cccc(NC(=O)CCCOCc2ccccc2)c1	20261412	IZHBIZTXJRKOEY-UHFFFAOYSA-N	294.354	3.494	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1	38566899	DJPRBVZTWCVNIA-KRWDZBQOSA-N	276.339	3.188	30	40	CGEB	
Cc1sc(-n2c(C)cc(CO)c2C)c(C#N)c1C	223717728	FOVJELJWFJOLAX-UHFFFAOYSA-N	260.362	3.136	30	40	CGEB	
CC(C)[C@H]1CO[C@]2(CCN(c3ccc(C#N)cc3)C2)C1	96072034	SFYUUHQBIQNCTQ-NVXWUHKLSA-N	270.376	3.200	30	40	CGEB	
C=C(N=Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1	254791052	JAVKAWBPFNHVLX-UHFFFAOYSA-N	285.368	3.359	30	40	CGEB	
O=C1c2ccccc2CCC[C@]12O[C@@H]2c1cccnc1	13283813	PHQUEWTVSXWPHM-SJORKVTESA-N	265.312	3.111	30	40	CGEB	
C#C[C@@]1(C)CC(F)(F)CN1C(=O)OCc1ccccc1	952959609	XKWWZEUSDYIRPD-AWEZNQCLSA-N	279.286	3.056	30	40	CGEB	
O=c1c2ccccc2[nH]c(=S)n1CC#Cc1ccccc1	32778516	QUACJBRZHUZVGR-UHFFFAOYSA-N	292.363	3.111	30	40	CGEB	
CC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccco1	2190560	OEEQYCSXFQYANO-BLLLJJGKSA-N	270.284	3.218	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc(CO)c2)c1	282527	GIDRFXDOZMKQCP-LZYBPNLTSA-N	290.706	3.491	30	40	CGEB	
C(=N/Nc1ccccc1)\c1ccc(N2CCCC2)o1	59138172	POZZNUKHGFTIHW-FOWTUZBSSA-N	255.321	3.326	30	40	CGEB	
N#Cc1cnc(SCc2cccc3ccccc23)nc1N	7045843	AMEYODSOAMHSQF-UHFFFAOYSA-N	292.367	3.376	30	40	CGEB	
CCc1cccc(NC(=O)COc2ccc(C#N)cc2)c1	2637677	NDDZTFMXJJLJLB-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
CCOc1ccc(/N=C\c2ccc(O)c(OC)c2)c(O)c1	104109010	AMHYSXKOEOULFV-YVLHZVERSA-N	287.315	3.256	30	40	CGEB	
Cc1nc2ccccc2n1CCNCc1cccc(C#N)c1	53138531	FENOYWJDNOYVOU-UHFFFAOYSA-N	290.370	3.006	30	40	CGEB	
Cc1c(Cl)cccc1-c1ccc(/C=N/NC(N)=S)o1	113854135	DFGKVUMUWFUXJC-FRKPEAEDSA-N	293.779	3.076	30	40	CGEB	
N#CC[C@H]1CCCN1c1ncnc2sc3c(c12)CCCC3	48346078	ZIJZKYBOKUGGPW-LLVKDONJSA-N	298.415	3.453	30	40	CGEB	
O/C(=N\c1ncc(Br)s1)C(F)(F)F	38003860	MZBBHMNHUOVRQO-UHFFFAOYSA-N	275.049	3.056	30	40	CGEB	
COc1ccc(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)cc1	408849899	AKXIAMFCJSHPEF-SJWFJVLYSA-N	299.326	3.298	30	40	CGEB	
C/C(=N\NC(=S)Nc1c(C)cccc1C)c1cccnc1	5119749	GFNKUGOCEMNVHS-CPNJWEJPSA-N	298.415	3.409	30	40	CGEB	
CCOC(=O)c1sc2nsc(C)c2c1/N=C/N(C)C	5196378	UJKFDOSFIWKXEJ-AWNIVKPZSA-N	297.405	3.064	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2nc[nH]n2)o1	6556602	AWBVOVKZGRGTOV-VIZOYTHASA-N	297.274	3.032	30	40	CGEB	
CN(Cc1cccs1)C(=O)/C=C/c1ccc(C#N)cc1	9336690	APMGGKCCHRTQKG-CMDGGOBGSA-N	282.368	3.292	30	40	CGEB	
Cc1c(/C=C2\CCc3ccccc3C2=O)cc(C#N)n1C	96766566	BFJYSNAQSDOJOM-NTEUORMPSA-N	276.339	3.418	30	40	CGEB	
CCO[C@@H](C)c1nccn1Cc1cc(F)ccc1C#N	95977996	CGSXZCACNYFYTF-NSHDSACASA-N	273.311	3.040	30	40	CGEB	
CCn1cccc1/C=N/c1ccc(C)cc1[N+](=O)[O-]	408931487	MFSSPISQUYCTGW-XNTDXEJSSA-N	257.293	3.475	30	40	CGEB	
CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1	225875431	ICSHOCZHSZEOMC-UHFFFAOYSA-N	269.348	3.168	30	40	CGEB	
C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(C)cc1	221858508	AYLBFJKLBCVEGK-QGOAFFKASA-N	267.332	3.422	30	40	CGEB	
CCCCCCCCC(=O)N1C[C@@H](C)O[C@H](C)C1	95751765	VUDLVSGHJABCPE-ZIAGYGMSSA-N	255.402	3.373	30	40	CGEB	
COc1ccccc1NC(=S)N/N=C1/C=C(C)CC1	7013969	OHTQGWPYWSYUDB-LFIBNONCSA-N	275.377	3.078	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=N/c1cccc2nsnc12	6473577	SCGZQWRFMZSCGE-RIYZIHGNSA-N	284.300	3.350	30	40	CGEB	
CN1/C(=C\C(=O)c2ccncc2)Sc2ccccc21	100290539	PBKMCHRMYDWVDP-XNTDXEJSSA-N	268.341	3.348	30	40	CGEB	
COc1ccccc1[C@@H]1CCCCC[C@@H]1OS(C)(=O)=O	1715746	ADWCXNMCSDTNKD-ZFWWWQNUSA-N	298.404	3.088	30	40	CGEB	
Cc1ccoc1C(=O)Nc1ccc(C#N)c(Cl)c1	21668415	MGRITSBRPSGHQI-UHFFFAOYSA-N	260.680	3.365	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1	24982515	BSTOCPNYJHXDNG-UHFFFAOYSA-N	294.339	3.262	30	40	CGEB	
CCCCCCCCCCNC(=O)[C@H]1CCCN1C	3156437	GMDQSGSYQGFUOQ-OAHLLOKOSA-N	268.445	3.338	30	40	CGEB	
C[C@@H](Nc1ncccc1C#N)c1ccc(F)c(F)c1	25280404	JGIKQQLFBLQDMP-SECBINFHSA-N	259.259	3.405	30	40	CGEB	
Cc1nnc(NCC2(c3ccccc3)CC2)c(C#N)c1C	44714462	SRGOYAZMSWZWCF-UHFFFAOYSA-N	278.359	3.109	30	40	CGEB	
C/C=C/C=C/C(=O)[C@@H](C#N)c1nc2ccccc2o1	49005399	CJGUFQRQTZTHRV-DGUGFVOFSA-N	252.273	3.136	30	40	CGEB	
COc1ccc2nc(SC[C@@H](C#N)CCC#N)[nH]c2c1	69529151	STEGAMASQMGUSF-SNVBAGLBSA-N	286.360	3.107	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=O)c1	8148186	YALPTOBJBTWXOU-UHFFFAOYSA-N	268.228	3.071	30	40	CGEB	
C=CCNC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1	92760149	MKIGQLDYZWFDAU-WBVHZDCISA-N	270.376	3.283	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1ccccc1)CO2	96993433	OWATYAZLQOTHEU-LCYFTJDESA-N	266.296	3.354	30	40	CGEB	
N#Cc1c([C@@H]2CC=CCC2)cc(-c2ccc[nH]2)nc1N	71751496	NOYGUCLNVNNEEJ-LLVKDONJSA-N	264.332	3.354	30	40	CGEB	
C=CCC[C@@H](C)Nc1ccc2c(c1)NC(=O)CS2	97113332	LBLHIJNEOOHVDG-SNVBAGLBSA-N	262.378	3.497	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1	78677810	QKEYHQMFLCIPHZ-UHFFFAOYSA-N	261.284	3.292	30	40	CGEB	
COc1ccc(C(=O)/C=C(\C)Nc2ccncc2)cc1	32100347	XBATZCVVIRWUDC-VAWYXSNFSA-N	268.316	3.289	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N\c2ccccc2F)cc1)C(=O)O	408848554	RAHXBGATOAIYMB-IPHDDYSGSA-N	287.290	3.428	30	40	CGEB	
COc1ccc(/C=N/Nc2ccccc2)c(OC)c1	38824634	OJJHNNCOALPZIT-LFIBNONCSA-N	256.305	3.150	30	40	CGEB	
C=CCN(CC=C)c1ccc(Br)cc1N	42783245	VXPGJAPXBAQENG-UHFFFAOYSA-N	267.170	3.210	30	40	CGEB	
CCCCn1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N	225832389	UQUVZERTYKMGQK-UHFFFAOYSA-N	298.390	3.333	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(C(=O)c1cccc(C)c1)C2	96214719	OOHNUKXEVMJVNJ-IBGZPJMESA-N	298.430	3.252	30	40	CGEB	
COc1ccc(NC(=O)C2CCCCC2)c(C#N)c1	96184294	ZFFHOVGGZFWOQS-UHFFFAOYSA-N	258.321	3.086	30	40	CGEB	
N#Cc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O	70270463	YDBRDZDOZYUEDW-UHFFFAOYSA-N	282.686	3.012	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1	4179360	GFICREKXYFNPIK-CMDGGOBGSA-N	297.310	3.232	30	40	CGEB	
O=C(/C=C(\O)c1ccc(Br)cc1)C(F)(F)F	100091187	KQTSRYLXTKSQGP-YVMONPNESA-N	295.054	3.479	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Sc1ncccn1	16578207	YBCWIZJOYYEDSV-RMJCRKKISA-N	274.389	3.478	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2c[nH]c3cc(Cl)ccc23)cn1	89755114	FSXXULVIBATMPJ-GORDUTHDSA-N	285.734	3.451	30	40	CGEB	
CCO[P@@](=O)(c1ccccc1)C1(C#N)CCCC1	524330	NWYJXQAHCZOOCD-SFHVURJKSA-N	263.277	3.463	30	40	CGEB	
Cc1cccc(C2=NOC(=O)/C2=C\c2cccc(F)c2)c1	101662084	VXSZHPYQMXPOIL-GDNBJRDFSA-N	281.286	3.479	30	40	CGEB	
C[C@@H]1CN([C@H](C#N)c2cccc(Cl)c2Cl)CCO1	106540682	AACRHGBJUGBSAK-BXKDBHETSA-N	285.174	3.279	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cccc3ncccc23)c1	7757849	RQTNEKQJJKEOMM-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
CCc1ccccc1Nc1nnc(SCC#N)s1	16328598	YKEUPFBSFLUESM-UHFFFAOYSA-N	276.390	3.460	30	40	CGEB	
C/C(=N\NCc1ccc(Cl)cc1)c1ccc(O)cc1O	408712025	WFYFGMRKMFTDET-VCHYOVAHSA-N	290.750	3.265	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(/C=N\O)cc2)cc1C	409267199	MJIDQGFJFKZZKI-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1	4412960	QIBUZINZLVBULK-PTNGSMBKSA-N	255.277	3.431	30	40	CGEB	
CCCCOc1ccc(NC(=O)C(F)(F)F)cc1C#N	225782517	CXCTWHJFQSJWKU-UHFFFAOYSA-N	286.253	3.238	30	40	CGEB	
CCOc1cccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c1	95096136	LTZQWNGFUNLXLF-VXGBXAGGSA-N	276.254	3.104	30	40	CGEB	
CC(C)N1CCC[C@H](Sc2ccc(C#N)cc2)C1=O	98018371	LUMBCVJSGFTMKM-AWEZNQCLSA-N	274.389	3.050	30	40	CGEB	
Cc1ccc(C#N)c(SC(=O)c2cccc([N+](=O)[O-])c2)n1	5986817	OFASOUKWKJHGAX-UHFFFAOYSA-N	299.311	3.102	30	40	CGEB	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1C2=CCC(C#N)(C#N)C1(C#N)C#N	100355826	XUDZQZTUNWXWFY-MRVWCRGKSA-N	276.343	3.066	30	40	CGEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(C(=O)O)cc1	12540772	ZZWVKHOATKKYNB-CYVLTUHYSA-N	279.299	3.307	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)CSc1ccc(Cl)cc1	71185106	XCTBKVXTUQHFAV-CYBMUJFWSA-N	282.796	3.241	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)c1ccc(-n2cccc2)cc1	58228346	KFSIPGDQCIVKRR-AWEZNQCLSA-N	281.359	3.099	30	40	CGEB	
COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1F	6537554	WUHCVCKRBOAIEF-UHFFFAOYSA-N	285.274	3.063	30	40	CGEB	
C[C@@H](SCc1ccc(C#N)cc1)C(=O)NC(C)(C)C	9219126	NJRASIZSZLWVCL-LLVKDONJSA-N	276.405	3.095	30	40	CGEB	
N#Cc1csc(C(=O)N[C@@H]2C[C@@H]2C2CCCCC2)c1	84113764	BGXNJGMPPWKKLX-CHWSQXEVSA-N	274.389	3.318	30	40	CGEB	
CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)[C@H]1Cc2ccccc21	95404990	PALBVTSSKBDKRS-FZMZJTMJSA-N	295.404	3.047	30	40	CGEB	
N#Cc1ccc(CNc2ccccc2-n2cccn2)c(F)c1	79161015	PXYALCCUIJQHDK-UHFFFAOYSA-N	292.317	3.495	30	40	CGEB	
N#C[C@H](C(=O)c1cccnc1)c1cccc(Cl)c1	22054817	NKCUVXMEZYNGKA-ZDUSSCGKSA-N	256.692	3.225	30	40	CGEB	in-vitro
N#Cc1cc(NC(=O)/C=C/c2ccco2)ccc1Cl	32859877	BICSGPMLXZEBNF-GQCTYLIASA-N	272.691	3.457	30	40	CGEB	
CCOc1ccc(C(=O)/C=C/c2ccccn2)cc1	408907050	LHEJDXLWHHULCP-DHZHZOJOSA-N	253.301	3.376	30	40	CGEB	
CCCC/C(O)=N/S(=O)(=O)Cc1ccccc1Cl	83792015	UQZFXJDLGMHKFU-UHFFFAOYSA-N	289.784	3.317	30	40	CGEB	
N#CC[C@@H]1CCCN1Cc1ncc(-c2ccccc2)o1	48346069	JXLGYZLZLXCRLP-AWEZNQCLSA-N	267.332	3.220	30	40	CGEB	
CC1CCC(=NOc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1	12846606	FHCVCXPQIYTNHM-UHFFFAOYSA-N	293.279	3.448	30	40	CGEB	
CC/N=C1\S/C(=C\c2sccc2C)C(=O)N1CC	13122404	CVEYKPVCEMYTOR-GSDNHOAWSA-N	280.418	3.369	30	40	CGEB	
Cc1ccc(/C=C/C(=O)Nc2cccc(C#N)c2)o1	106380	YCEDAFFTXFJVBR-BQYQJAHWSA-N	252.273	3.112	30	40	CGEB	
O/N=C/c1cc2ccccc2nc1N1CCCCC1	21554740	YHVCGSGZRMOVNQ-LFIBNONCSA-N	255.321	3.033	30	40	CGEB	
Cc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1	101662383	TXUOWZICELSAAK-UVTDQMKNSA-N	281.286	3.479	30	40	CGEB	
CCCCCCCS(=O)(=O)Nc1ccccc1O	59608708	PIOJWILJWIOHIQ-UHFFFAOYSA-N	271.382	3.104	30	40	CGEB	
COc1ccc(/C=N\c2ccccc2O)cc1OC	103816476	CPOKOAWVSUHOCZ-YBEGLDIGSA-N	257.289	3.160	30	40	CGEB	
c1ccc2c(c1)CC/C2=N\Nc1nncc2ccccc12	35595602	HOFBFFZGNDSPNB-KNTRCKAVSA-N	274.327	3.392	30	40	CGEB	
O=C1/C(=C/c2cccnc2)CSC/C1=C/c1cccnc1	57817024	WZLRTSDVMNMHBC-BSHIDLADSA-N	294.379	3.260	30	40	CGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccoc1	12755174	BCMRJOOXJMHIJW-UHFFFAOYSA-N	293.244	3.080	30	40	CGEB	
C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H](c2ccccc2)O1	71827232	FMAFSUVUNDBYDU-GDBMZVCRSA-N	298.386	3.059	30	40	CGEB	
C[C@H](Oc1ccc(/C=N\c2ccccc2F)cc1)C(=O)O	408848563	RAHXBGATOAIYMB-TZQXVGBESA-N	287.290	3.428	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1C	223719974	QKHFPNUKYFNSRI-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
CC[C@@H](Oc1ccccc1Cl)/C(O)=N/c1nc(C)n[nH]1	96451251	ZSBLLTCALRSFAU-SNVBAGLBSA-N	294.742	3.212	30	40	CGEB	
Cc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2C)cc1	5540234	ZMAUJWWZXRDJCJ-CAPFRKAQSA-N	277.327	3.478	30	40	CGEB	
COc1ccc([C@@H]2O[C@]23CCc2ccccc2C3=O)cc1	163814	CBVVFQBKKXIOPB-ROUUACIJSA-N	280.323	3.334	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)cc1	25047969	LGZJICIGCUEJLI-STQMWFEESA-N	296.292	3.409	30	40	CGEB	
C=C1CCC(NC(=O)c2ccc(OCC(C)C)nc2)CC1	618257591	YROGNXWAOZACKA-UHFFFAOYSA-N	288.391	3.345	30	40	CGEB	
CNc1sc2c(c1C#N)CCN(Cc1ccccc1)C2	20590528	OBHWVVPFTKIPTE-UHFFFAOYSA-N	283.400	3.220	30	40	CGEB	
CN(C)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1	3172039	TUBRTQLQPCGBIS-UHFFFAOYSA-N	286.375	3.007	30	40	CGEB	
N#Cc1ccc(N[C@@H]2CCOc3ccccc32)c([N+](=O)[O-])c1	32743502	XQMYJUCLWNKUMD-CYBMUJFWSA-N	295.298	3.402	30	40	CGEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CCCC#N	53134852	YPKSHHCYHOJGLK-UHFFFAOYSA-N	282.391	3.225	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@@]3(C#N)C[C@H]1CC[C@]23C	101727165	YHAUHMFUJLMLCC-BZZMCLGOSA-N	280.371	3.231	30	40	CGEB	
Cc1ccc(C)c(C(=O)COc2ccc(C#N)cc2)c1	3287949	AJMGNWCFQCGQRF-UHFFFAOYSA-N	265.312	3.437	30	40	CGEB	
C=CCNC(=O)Nc1cccnc1Oc1ccccc1	48488143	CZUFYKLJWBGQSY-UHFFFAOYSA-N	269.304	3.181	30	40	CGEB	
C#CCNC(=O)N[C@H](c1ccc(CC)cc1)c1cccs1	12972437	JEEKFBDCUCNZHC-MRXNPFEDSA-N	298.411	3.332	30	40	CGEB	
Cc1ccc([C@@H](C)N(C)C/C(O)=N/c2nncs2)cc1	48576641	BTWXSEFZNUNATQ-LLVKDONJSA-N	290.392	3.128	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)c1ccc(C(F)(F)F)cc1	63094268	GPFUARWEVMZVEB-SECBINFHSA-N	270.254	3.080	30	40	CGEB	
CC(C)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1	49314254	ALNMSCFCYKZZOW-UHFFFAOYSA-N	256.349	3.328	30	40	CGEB	
Cc1[nH]c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C	4015327	QYVSTOZKAHUVLA-LZYBPNLTSA-N	268.276	3.162	30	40	CGEB	
N#Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1	4560287	VXAMGCDGBLBHEV-UHFFFAOYSA-N	275.311	3.152	30	40	CGEB	
Cc1ccc(C)c(NC(=O)CNc2cccc(C#N)c2)c1	9338996	DLHDZFYXHQGWLP-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
C=C(C)COCCNC(=O)Nc1cccc([C@H](C)OC)c1	84656171	UNAJTTONHKYOKI-ZDUSSCGKSA-N	292.379	3.108	30	40	CGEB	
N#CC1(NC(=O)Cc2ccc3c(c2)CCCC3)CCCCC1	73171341	UYOGETWNVGTTQE-UHFFFAOYSA-N	296.414	3.451	30	40	CGEB	
N#Cc1ccc(OCc2ccc(Cl)cc2)c(N)c1	42410781	ZVPMZIHAWVWDAL-UHFFFAOYSA-N	258.708	3.373	30	40	CGEB	
Cc1nc(C(=O)N2CCC3(CCCCC3)CC2)ccc1C#N	98009368	MDCOIOQNERCTDE-UHFFFAOYSA-N	297.402	3.448	30	40	CGEB	
C=C1[C@H]2C[C@@H](C(C)(C)O)CC[C@@]2(C)CC[C@H]1OC(C)=O	77257312	ZWIVVTOKXTZAOT-HWMZRRJGSA-N	280.408	3.462	30	40	CGEB	biogenic,in-vitro
Cc1n[nH]c(C)c1CNc1ccc(Cl)cc1C#N	84019501	KNJWUHHTJWWZIT-UHFFFAOYSA-N	260.728	3.164	30	40	CGEB	
O=C1ON=C(c2ccccc2)/C1=C/c1ccc(F)cc1	5123917	ZAGVGUFODBWEKY-UVTDQMKNSA-N	267.259	3.170	30	40	CGEB	
CC(C)(C)OC(=O)CN1CCC[C@@]1(C)C#C[Si](C)(C)C	1857793395	WXDLJVCZWSRFSL-INIZCTEOSA-N	295.499	3.063	30	40	CGEB	
CC1=Nc2ccccc2/C1=N/Nc1ccc2c(c1)OCO2	100845036	CNCCURNBQMTNSX-KNTRCKAVSA-N	279.299	3.338	30	40	CGEB	
Cc1nnc(N2CCC[C@@H]2c2cccs2)c(C#N)c1C	29374684	CDAGLGVHTXOCBZ-CYBMUJFWSA-N	284.388	3.368	30	40	CGEB	
C=C1C[C@@](c2ccccc2)(c2cccs2)OC1=O	2033775	FNQLFWNPOBEWDW-OAHLLOKOSA-N	256.326	3.495	30	40	CGEB	
CCN(CC)CC[C@@](C)(C#N)c1cccc(OC)c1OC	2042809	IANZFSNRGPYBKQ-KRWDZBQOSA-N	290.407	3.217	30	40	CGEB	
CCCCOC(=O)CSc1nc(C)cc(C)c1C#N	4905958	WNOZEISGFUXKPJ-UHFFFAOYSA-N	278.377	3.006	30	40	CGEB	
NC(=O)c1c(/N=C/c2ccccc2)sc2c1CCCC2	358181	GTWNZTICDMXLRA-VCHYOVAHSA-N	284.384	3.476	30	40	CGEB	
C=CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1	6856077	LBICLEFGIWMLLD-UHFFFAOYSA-N	297.354	3.239	30	40	CGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)C1CC1	12985023	YKXUHDYLVGMOMP-UHFFFAOYSA-N	267.353	3.496	30	40	CGEB	
Cc1cccc(C2(C(=O)N[C@@H](C)CC#N)CCCC2)c1	69558229	XOJDISXYPRYAGN-AWEZNQCLSA-N	270.376	3.225	30	40	CGEB	
COC(=O)c1ccc(-c2ccc(/C=N\O)o2)cc1Cl	409007906	RPIMKBUQDWKKNG-CHHVJCJISA-N	279.679	3.195	30	40	CGEB	
Cc1occc1C(=O)Nc1ccc(C2(C#N)CC2)cc1	225868695	HOCMTYNPMKNIQQ-UHFFFAOYSA-N	266.300	3.396	30	40	CGEB	
CCOc1ccc(Nc2ccc(C#N)cc2N)cc1	35674466	KORUUPCUZWEQBR-UHFFFAOYSA-N	253.305	3.283	30	40	CGEB	
CCN(CC)CCOc1ccc(/C=C(\C)C(C)=O)cc1	17299267	YYSGQQCXHLRHLX-BUHFOSPRSA-N	275.392	3.400	30	40	CGEB	
CCOc1ccc(CCC(=O)N[C@@H](C#N)CC(C)C)cc1	69463689	SZTXEIOGCGBTCH-OAHLLOKOSA-N	288.391	3.072	30	40	CGEB	
C=C1C[C@](c2ccccc2)(c2cccs2)OC1=O	1755389	FNQLFWNPOBEWDW-HNNXBMFYSA-N	256.326	3.495	30	40	CGEB	
O=C1C(S)=C(NC2CCCCC2)C(=O)c2ccccc21	106578526	NPJRDHQMUXBOSX-UHFFFAOYSA-N	287.384	3.129	30	40	CGEB	
CC(=O)O[C@H]1C[C@H]2C[C@H]1C/C2=N/Nc1ccc(C)cc1	104100665	FPGUXKDEBXBYMK-URFGGRSMSA-N	272.348	3.125	30	40	CGEB	
C[C@@H](NCc1cc(C#N)ccc1F)c1cccc([N+](=O)[O-])c1	173450747	XZPUCSSYWCLXEI-LLVKDONJSA-N	299.305	3.456	30	40	CGEB	
N#Cc1cccnc1NCCc1coc(-c2ccccc2)n1	58378382	MAYUXFWLDUOQSQ-UHFFFAOYSA-N	290.326	3.263	30	40	CGEB	
Fc1ccccc1NC(=S)N/N=C/c1ccsc1	6298568	UURBSJUSYLLBHQ-VGOFMYFVSA-N	279.365	3.208	30	40	CGEB	
COc1cc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc(OC)c1O	5505418	CVZVLRVUYJAWQL-OMZBXQEKSA-N	292.379	3.006	30	40	CGEB	
N#Cc1ccc(OCc2cc(-c3ccco3)on2)cc1	15551365	DMMDODOWIOPGIA-UHFFFAOYSA-N	266.256	3.385	30	40	CGEB	
N#Cc1cc(F)ccc1NC(=O)Nc1ccc(O)cc1	97101301	QIGYYOUUCMHTJH-UHFFFAOYSA-N	271.251	3.047	30	40	CGEB	
COc1ccc(/C=C2/CCC[C@@H](CN(C)C)C2=O)cc1	31861567	BZZVSTIKPGXTCG-SZGZABIGSA-N	273.376	3.009	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2)c1	49876794	RKLFYBFFFRQUBB-AWEZNQCLSA-N	280.327	3.016	30	40	CGEB	
CC(C)Sc1nc(N)c(C#N)c(C2CCCCC2)n1	225894804	LIRZRQRXHRZHJY-UHFFFAOYSA-N	276.409	3.479	30	40	CGEB	
C=CCCC(=O)NC[C@@](C)(OC)c1cccc(Cl)c1	96392288	LZJULLVMXYZZNL-OAHLLOKOSA-N	281.783	3.284	30	40	CGEB	
CC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1	238305	AFPYRALMAZXNQS-UHFFFAOYSA-N	264.284	3.013	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3cccc(O)c3)c2c1C	5053961	VTQQGTUKTAIRDI-CNHKJKLMSA-N	298.371	3.460	30	40	CGEB	
O/N=C(/C/C(=N/O)c1ccccc1)c1ccccc1	6222536	KSLVCKBEZQUOQW-RYOQUFEFSA-N	254.289	3.134	30	40	CGEB	
CC[N+](/C=C/C(=O)c1ccc(OC)cc1)(CC)CC	2572974	PHOYWSMACXBIOM-OUKQBFOZSA-N	262.373	3.268	30	40	CGEB	
CCCC1=[N+](CC(=O)c2ccccc2)CCn2c(C)ccc21	1829021	IYBOXMNTEWDYAL-UHFFFAOYSA-N	295.406	3.295	30	40	CGEB	
C=C(C)C(=O)OCC(C)(C)[C@@H](OC(=O)C(=C)C)C(C)C	2572030	TVGGFVNRRGKACD-ZDUSSCGKSA-N	282.380	3.276	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/c2cccc(CO)c2)ccc1Cl	292407	WFBJLVKPALHDEM-LZYBPNLTSA-N	290.706	3.491	30	40	CGEB	
Cc1ccc(C(=O)/C=C2\Nc3ccc(C)cc3OC2=O)cc1	103222359	IDXJMXOOWADCNM-GDNBJRDFSA-N	293.322	3.401	30	40	CGEB	
C=C(C)C(=O)Nc1ccc(-n2cnc(Cl)c2Cl)nc1	61720057	BHCMVOFIFAHMCT-UHFFFAOYSA-N	297.145	3.089	30	40	CGEB	
CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@@H](C)C=C(C)C[C@H]1C	4318439	XPZFSIWXSZKPNH-ARFHVFGLSA-N	282.448	3.254	30	40	CGEB	
O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1	14202532	BMVIYLYKBMSPMY-XVNBXDOJSA-N	294.306	3.216	30	40	CGEB	
COc1cccc(CN(C)Cc2ccccc2C#N)c1OC	16378365	XQDRUWPGIXAOCY-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
N#Cc1ccccc1OCc1cc(-c2ccco2)on1	9503395	MLJVRRYSXKXLEW-UHFFFAOYSA-N	266.256	3.385	30	40	CGEB	
COc1ccc(CN[C@@H](C)c2ccc(C#N)cc2)cc1	19909027	LTMKOSXFDWZITJ-ZDUSSCGKSA-N	266.344	3.418	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCCC1	77380198	KXSXEZZRCZZHEN-UHFFFAOYSA-N	259.353	3.243	30	40	CGEB	
COc1ccc(C2C(C(C)=O)=C(C)NC(C)=C2C(C)=O)cc1	31719374	UOSVUXKCHOPSEF-UHFFFAOYSA-N	299.370	3.108	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1/C=C/c1ccco1	48309385	JLFLGTFSIFIMLD-ZNFPLGDCSA-N	280.327	3.373	30	40	CGEB	
CCCCOc1ccc(NC(=O)C(C)(C)OC)c(C#N)c1	225789570	AJXXLHFGWADYKC-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
CC(=O)/C(=C\c1ccccc1)C(=O)Nc1ccccc1	5722099	YOKQJHMGPPUVAM-FOWTUZBSSA-N	265.312	3.298	30	40	CGEB	
C(=N\Nc1nc2ccccc2s1)\c1ccccn1	13154865	RJWORGFBUGFUNZ-DHDCSXOGSA-N	254.318	3.137	30	40	CGEB	
N#Cc1cccc(CNCc2ccc(N3CCCC3)cc2)c1	30910521	DFPGOZJXXAKQOA-UHFFFAOYSA-N	291.398	3.448	30	40	CGEB	
C[C@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C#N)C1	1959624	FASGPAALCPHVDQ-LURJTMIESA-N	288.294	3.245	30	40	CGEB	
CCN(CC)c1ccc(/C=N/c2ccc(C(N)=O)cc2)cc1	288266	QDLYYYGGBDIQKK-DEDYPNTBSA-N	295.386	3.382	30	40	CGEB	
CCN(Cc1noc(C2CC2)n1)[C@H](C)c1ccc(C#N)cc1	53610287	KSCMVXZYRSKDFA-GFCCVEGCSA-N	296.374	3.402	30	40	CGEB	
N#CC1(C(=O)Nc2cccc(Br)c2)CCCC1	24044876	JDJKIJJSDJIVBC-UHFFFAOYSA-N	293.164	3.472	30	40	CGEB	
CN1/C(=C/C=C/N=C(C#N)C#N)C(C)(C)c2ccccc21	102698386	BVOMRWBPLDTMKS-VIIYFXFJSA-N	276.343	3.300	30	40	CGEB	
N#Cc1cccnc1N1CCc2[nH]c3ccc(F)cc3c2C1	26727567	VYLDERIMMMVRMM-UHFFFAOYSA-N	292.317	3.136	30	40	CGEB	
N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@@H]1CCCO1	5177659	SEHJRUWVCVRFGS-VFNNOXKTSA-N	295.342	3.308	30	40	CGEB	
Cc1ccc(-c2nnc(SCCC#N)o2)cc1C	4913568	RINGYNFOMSQJSA-UHFFFAOYSA-N	259.334	3.359	30	40	CGEB	
C=C(C)CN1CCC(Nc2cccc(OC)c2)CC1	71893675	YFHWUOTVYANPBH-UHFFFAOYSA-N	260.381	3.148	30	40	CGEB	
C=C(Cl)C[S@](=O)Cc1csc(C(C)C)n1	72230585	NHBXZYHLWSXZEB-OAHLLOKOSA-N	263.815	3.268	30	40	CGEB	
Cc1cscc1C(=O)N[C@@H](C#N)c1ccsc1	95407924	TZHPNKGRXMCOPR-NSHDSACASA-N	262.359	3.113	30	40	CGEB	
C#CC[C@@H](OC(=O)c1cccnc1Cl)c1ccccn1	78948179	GERWHNNKSFNLLL-CYBMUJFWSA-N	286.718	3.051	30	40	CGEB	
CN(CC#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl	89335288	JHXFBDUCRIKWKR-QWRGUYRKSA-N	283.158	3.079	30	40	CGEB	
C[C@@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(N)C#N	73335338	HUSDDKCTLLCYKF-FCLVOEFKSA-N	291.398	3.319	30	40	CGEB	
CC[C@H](CC#N)OC(=O)c1ncoc1-c1ccc(F)cc1	195577119	ILKWVSZXMITONQ-GFCCVEGCSA-N	288.278	3.330	30	40	CGEB	
Cc1ccsc1C(=O)[C@H](C#N)c1ccc(F)cn1	80417249	JSSUMPZUWDJXCI-SNVBAGLBSA-N	260.293	3.081	30	40	CGEB	
Cc1ncsc1N=C(O)c1cc(O)nc(C(C)C)c1	330662427	PGSVQDNIEPWJAB-UHFFFAOYSA-N	277.349	3.312	30	40	CGEB	
Brc1cccc(/C=N\N=C\c2ccco2)c1	5030375	COGCHNSKKKYONQ-DJJIWSAGSA-N	277.121	3.495	30	40	CGEB	
N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@H]1CCCO1	5177662	SEHJRUWVCVRFGS-MYSGNRETSA-N	295.342	3.308	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C(=N/Nc1ccccc1)C2=O	4266971	OMFNIVCANVSVRU-GHLXXNEXSA-N	284.359	3.049	30	40	CGEB	
CC1=Nc2ccccc2/C1=N\Nc1ccccc1C(=O)O	12377639	IHHIEJRCFVYQSI-CYVLTUHYSA-N	279.299	3.307	30	40	CGEB	
O=C(C=C1SCCS1)/C=C/c1cccc(O)c1	5568912	NXAOODZRGTWYPP-SNAWJCMRSA-N	264.371	3.296	30	40	CGEB	
COc1cc(F)c(F)cc1C(=O)C(F)(F)C(F)(F)F	575242889	UFNHVQGNVWMXNU-UHFFFAOYSA-N	290.134	3.354	30	40	CGEB	
CC(C)[C@](O)(C#CCN1CCCCCC1)c1ccccc1	198376	DQUHFQVVRNLLMI-LJQANCHMSA-N	285.431	3.410	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@H]1[C@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@@H]12	4529774	IGIDRQQILBWOJD-CYRRXLCRSA-N	288.346	3.180	30	40	CGEB	
N#Cc1cc(Br)c(-c2ccccn2)nc1Cl	29753728	BPTAXXKUOYFOJI-UHFFFAOYSA-N	294.539	3.431	30	40	CGEB	
CC(C)Oc1ccc(C#N)cc1NCc1nc(C2CC2)no1	58434480	IOLRTOJMTKZHQY-UHFFFAOYSA-N	298.346	3.218	30	40	CGEB	
Cc1ccc2nc(C)c(C(=O)NC3(C#N)CCC3)cc2c1	63476996	MSRKKDBEXIOQQH-UHFFFAOYSA-N	279.343	3.028	30	40	CGEB	
N#CCSc1nc2c(cc1C#N)CCCCCC2	4083112	YUPFXTDYQZUYSA-UHFFFAOYSA-N	257.362	3.228	30	40	CGEB	
N#Cc1cccc(CN2C(=O)CCc3ccccc32)c1	19475614	OFJZIOSGKCGPSI-UHFFFAOYSA-N	262.312	3.038	30	40	CGEB	
C/C(=C\C(=O)c1cccnc1)Nc1cccc(F)c1	32100605	PKWXEAAHSRGWBS-DHZHZOJOSA-N	256.280	3.419	30	40	CGEB	
CCc1cc(C)n(Cc2ccc(C(=O)OC)cc2)c1C#N	78405285	NVJUALDDPYUGES-UHFFFAOYSA-N	282.343	3.066	30	40	CGEB	
Cc1cc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)cc1C	72194200	YITMXMHWDSZXJQ-HWKANZROSA-N	284.311	3.316	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1cccc(Cl)c1	223705955	OSULGCHFGARKAD-UHFFFAOYSA-N	288.734	3.381	30	40	CGEB	
CC[C@@H](C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N	225833251	KDSNBORDMUZDAR-SNVBAGLBSA-N	272.327	3.038	30	40	CGEB	
Cc1ccc(COc2nn(C(C)C)c(N)c2C#N)cc1C	225831661	SJHXXTLFLKBDMY-UHFFFAOYSA-N	284.363	3.114	30	40	CGEB	
N#Cc1cccc(OCC(Cl)(Cl)Cl)c1	1083811829	WFYWSKSBQGMZOJ-UHFFFAOYSA-N	250.512	3.307	30	40	CGEB	
C#CCOC(=O)c1csc(-c2ccc(Cl)s2)n1	64206463	HTHKNBCDFZTQSB-UHFFFAOYSA-N	283.761	3.315	30	40	CGEB	
N#CCC(=O)c1c(Cl)ccc(Br)c1F	98210942	RLMGILFQCXKDSA-UHFFFAOYSA-N	276.492	3.338	30	40	CGEB	
Cn1/c(=N\N=C2\C[C@H]3C=CC[C@H]23)sc2ccccc21	38333136	OFPUYRWCWRBTFM-LONLZCJVSA-N	269.373	3.093	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)/C=C/c1ccco1	81825	RPRNVIXEYBJKHT-BLHCBFLLSA-N	269.256	3.484	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1	7135720	REHWUEJEUHMEAN-MDZDMXLPSA-N	273.295	3.331	30	40	CGEB	
CCCCCN/N=C1/C(O)=Nc2c(C)cc(C)cc21	54888781	MZBVNYNCIWCEIC-UHFFFAOYSA-N	259.353	3.389	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)cc1	25047964	LGZJICIGCUEJLI-OLZOCXBDSA-N	296.292	3.409	30	40	CGEB	
N#CCSc1nn(-c2ccccc2)c(=S)s1	3407007	OZGNMCIKNPISQK-UHFFFAOYSA-N	265.388	3.279	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2nc3ccccc3n2C)o1	4247011	XJOFYUGSOCDHTP-MDZDMXLPSA-N	266.300	3.371	30	40	CGEB	
N/C(=N\OCc1ccc(Cl)c(Cl)c1)c1ccncc1	5248698	LASCSLZLCBURNB-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
Cc1cnc([C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)s1	8416666	JSRDWTGKRFEYHM-WBVHZDCISA-N	295.411	3.438	30	40	CGEB	
COc1ccc(CCC(=O)Nc2sccc2C#N)cc1	6736542	MMOKMQOXLUIRJO-UHFFFAOYSA-N	286.356	3.200	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc2ccccc2c1	15289424	ZBOXNJADNSGDAF-GOSISDBHSA-N	295.386	3.306	30	40	CGEB	
CN(C)c1ccc(COCc2ccc(C#N)cc2)cc1	94992606	YCVGPNRVLJVNNE-UHFFFAOYSA-N	266.344	3.341	30	40	CGEB	
CC(C)(CCC#N)CN[C@H]1CCN(c2ccccc2)C1	95988976	XCLITSLTLAAAHQ-HNNXBMFYSA-N	271.408	3.185	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCC[C@@H]2CCCC[C@@H]21	35193914	DUVHOKXICRQEBV-QAOXUMNOSA-N	262.397	3.270	30	40	CGEB	
CCCCCC/C=N/Nc1ccc([N+](=O)[O-])cn1	95786957	ASZFTAAJUWXSEF-NTEUORMPSA-N	250.302	3.358	30	40	CGEB	
C=C1CCC(NC(=O)Cc2cn(C)c3ccccc23)CC1	618257193	RDPVOXGTCYVNSJ-UHFFFAOYSA-N	282.387	3.336	30	40	CGEB	
N#C[C@H](C(=O)CCC1CCCC1)C(=O)NC1CCCCC1	50678767	CHEOIUAFWVWWOH-OAHLLOKOSA-N	290.407	3.115	30	40	CGEB	
Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1Cl	514251798	LRCAOQQKWDCREM-UHFFFAOYSA-N	270.540	3.087	30	40	CGEB	
N#Cc1ccc(CSc2ccc([N+](=O)[O-])cn2)cc1	31944833	XIIKYMKCJOASFS-UHFFFAOYSA-N	271.301	3.154	30	40	CGEB	
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1	30522451	HKUGVDGDJMCAQT-UHFFFAOYSA-N	274.327	3.138	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)Cc1ccc(CC(C)C)cc1	60020071	MYZWUXVRZQFQPH-HNNXBMFYSA-N	286.419	3.436	30	40	CGEB	
Cc1ccc(C(=O)/C(C#N)=N\Nc2cccc(C)c2)cc1	17201615	ZOCJTIRPBSMGTK-SILNSSARSA-N	277.327	3.478	30	40	CGEB	
CC1(C)CC(=O)C(=NNc2ccc(Cl)cc2)C(=O)C1	536425	WWFVYRHYESAIBF-UHFFFAOYSA-N	278.739	3.066	30	40	CGEB	
COc1ccc(CN/C=C2\CCCCCC2=O)cc1	109018900	CVBPMGHYPCCOSP-WYMLVPIESA-N	259.349	3.202	30	40	CGEB	
CO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21	35618631	LPNQTQXPHBVZQB-LAUPMOCFSA-N	297.358	3.085	30	40	CGEB	
Cc1ncsc1C(=O)/C=C/c1ccc(C(=O)O)cc1	36394726	UTTFEEOAUMFTKN-QPJJXVBHSA-N	273.313	3.046	30	40	CGEB	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C#N)cc2)c1	5129425	INUPHHDMRWBZIG-VQHVLOKHSA-N	293.322	3.472	30	40	CGEB	
COc1ccccc1N/N=C1\Sc2ccccc2C1=O	18205939	HNQNYFXNTXBIAM-ICFOKQHNSA-N	284.340	3.409	30	40	CGEB	
CCC[C@H](C#N)NC(=O)c1ccc(-c2cscn2)cc1	87234834	IXTOQDNDMPNBKY-CYBMUJFWSA-N	285.372	3.232	30	40	CGEB	
CNC(=O)c1ccc(CSc2cccc(C#N)c2)cc1	89391887	PXUVSITWNBKFEB-UHFFFAOYSA-N	282.368	3.210	30	40	CGEB	
N#Cc1ccc(C(=O)COCc2ccccc2)cc1F	309783122	LPXOHQUBTTTXHU-UHFFFAOYSA-N	269.275	3.097	30	40	CGEB	
CNC(=O)O/N=C(/C[C@@](C)(SC)C1CC1)C1CC1	40166296	QVEXRZJUHRUHQV-LKKYZFDUSA-N	270.398	3.030	30	40	CGEB	
N#CCc1cc(Br)c(Cl)cc1[N+](=O)[O-]	85345011	MRLDVCNVLQLPIS-UHFFFAOYSA-N	275.489	3.077	30	40	CGEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccncc1	3153759	ZVZLWGKCQJSNRG-WOJGMQOQSA-N	278.315	3.032	30	40	CGEB	
N#Cc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1	85570	HMGCRJHWJMZRRJ-OQLLNIDSSA-N	292.269	3.042	30	40	CGEB	
COc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1	295965	USBKEPSOHLWFGK-MHWRWJLKSA-N	255.273	3.144	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)cc1	100244973	XAQKDTJYCHXCOV-ZHACJKMWSA-N	297.310	3.202	30	40	CGEB	
COc1ccc(/N=C\c2cc(C)c(O)c(C)c2)cn1	105266555	UCNRKORRTHCCSU-PXNMLYILSA-N	256.305	3.163	30	40	CGEB	
Cc1cc(CCCOc2c(C)cc(C#N)cc2C)on1	34414814	NTPDIYPZAUXUOM-UHFFFAOYSA-N	270.332	3.483	30	40	CGEB	in-vitro
Cc1ccc(C#N)cc1NC(=O)NCCc1cccs1	58453527	RDVBSXWGGANFRK-UHFFFAOYSA-N	285.372	3.292	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2cccnc2)c([N+](=O)[O-])c1	12634802	CPBQIJVFWZMYLX-CQSZACIVSA-N	294.314	3.203	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	3429830	RMVBCAUGDXOVNT-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
C=CCNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)oc1C	5033381	PYOQQQHLGZEUJU-UHFFFAOYSA-N	286.287	3.079	30	40	CGEB	
C=CCc1cc(/C=N/O)cc(OCC)c1OCCC	409072998	WSANFBRWDJITPB-LFIBNONCSA-N	263.337	3.411	30	40	CGEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1cccs1)O2	6669911	NUNSVCCALSYRDO-GHXNOFRVSA-N	258.298	3.378	30	40	CGEB	
C#CC[C@H](CC)NC(=O)Nc1ccccc1OC(F)F	95962231	QSHZVWBOEZTJHN-JTQLQIEISA-N	282.290	3.211	30	40	CGEB	
C/C(=N/Nc1nc(C)c(C)s1)c1cc(O)ccc1O	409055584	ZSWPQANBNLISAK-NVNXTCNLSA-N	277.349	3.007	30	40	CGEB	
C#CCCCCC(=O)N(C)c1ncccc1Br	122759901	GXAFELNIAQUNPB-UHFFFAOYSA-N	295.180	3.001	30	40	CGEB	
Cc1cccnc1[C@@H](NC(=O)c1cccc(C#N)c1)C(C)C	79358079	GJHUUUXJSYCGBD-INIZCTEOSA-N	293.370	3.389	30	40	CGEB	
FC(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)F	222665836	NEGKZFIUVDRFKE-UHFFFAOYSA-N	282.077	3.397	30	40	CGEB	
Cc1ccc(C)c(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1	96403783	XEGHBZFOPQFDNN-CQSZACIVSA-N	284.384	3.487	30	40	CGEB	
CN(C(=O)Cn1cc(C#N)c2ccccc21)C1CCCCC1	51319071	JWDJMTLGWBYWHS-UHFFFAOYSA-N	295.386	3.304	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O	1130396	NUVAPAOONQHGQN-UKTHLTGXSA-N	290.388	3.347	30	40	CGEB	
c1ccc(N/N=C2\c3ccccc3-c3nnsc32)cc1	4265393	ZAAZFLZVIHSUBG-GHRIWEEISA-N	278.340	3.383	30	40	CGEB	
COc1ccc([C@H](C#N)N2N=C(C)CC2(C)C)cc1	129760	OLHVVELHLNIYFC-AWEZNQCLSA-N	257.337	3.120	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Oc1ccccc1	4181866	VLLWUOUMILCQBZ-UHFFFAOYSA-N	285.215	3.167	30	40	CGEB	
OC/C=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	100042077	ICPWRRKQWSNHQB-HYLWAGPFSA-N	276.098	3.003	30	40	CGEB	
C[C@H](Oc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1	2646775	XQTXOAUKMYZFEV-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
OC1(C#Cc2c(F)c(F)c(F)c(F)c2F)CCCC1	2776543	AJJDERCEFRFWDE-UHFFFAOYSA-N	276.204	3.039	30	40	CGEB	
O=C1C=C(O)C=C/C1=C/C=C/C=C/c1ccc(O)cc1O	104047051	LCVZGTGLFCSBSA-IYELIZCISA-N	282.295	3.174	30	40	CGEB	
CC1=CC(=O)[C@H](/C(C)=N\c2ccccc2Cl)C(=O)O1	100365511	DYTDUQSKICCVIN-LWLPBDFMSA-N	277.707	3.078	30	40	CGEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])O2	100796945	NVQZCTRBTYDZTK-JSGCOSHPSA-N	293.706	3.064	30	40	CGEB	
COc1ccccc1CN/N=C/c1ccc(C)cc1	20762034	WGSSDQAWWOPGRX-GZTJUZNOSA-N	254.333	3.127	30	40	CGEB	
N#Cc1ccc(NCc2ncc(-c3ccccc3)o2)nc1	36394876	SEMNAFDFAIAIRW-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1	16348064	UCJVMVDBDAKZGK-RMKNXTFCSA-N	269.300	3.443	30	40	CGEB	
Cc1ccc(C(=O)N[C@@](C)(C#N)CCc2ccccc2)cn1	71893457	WKPVFQVUKFNANJ-GOSISDBHSA-N	293.370	3.035	30	40	CGEB	
N#CCNC1(c2cccc(C(F)(F)F)c2)CCC1	97033558	HVNDSPFGLURGIK-UHFFFAOYSA-N	254.255	3.198	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1	409354734	AOSLOKLBMGMJHI-MDZDMXLPSA-N	285.299	3.485	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(OC)c2O)cc1	4252731	IHMSMKWVSOUBTE-DHZHZOJOSA-N	284.311	3.306	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2ccccc2C)c1	216799781	RTDAIMYFNDOZAD-UHFFFAOYSA-N	280.323	3.364	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccc(C)cc2)cc1	216807155	PZBOQNHYIXCFRG-UHFFFAOYSA-N	280.323	3.364	30	40	CGEB	
CCC[C@H](C)NC(=S)Nc1ccc(CC#N)cc1	225381603	YITVRIRQWKPCOE-NSHDSACASA-N	261.394	3.228	30	40	CGEB	
N#Cc1ccnc(SCc2cc(F)ccc2[N+](=O)[O-])c1	192452833	SEJOHULMNVPENV-UHFFFAOYSA-N	289.291	3.293	30	40	CGEB	
CCc1cccc(C)c1-n1c(C)cc(C)c(C#N)c1=O	255190217	VRVGZSZBHNZVJS-UHFFFAOYSA-N	266.344	3.197	30	40	CGEB	
O=C1c2ccccc2CCC[C@@]12O[C@H]2c1ccccn1	13283802	UWWBQODQYICANK-DLBZAZTESA-N	265.312	3.111	30	40	CGEB	
C=C(Br)Cc1c(O)ccc2c(C)cc(=O)oc12	165696	XVVZGYIASWHJTM-UHFFFAOYSA-N	295.132	3.258	30	40	CGEB	
CCN(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	24002033	CIVNDNXAXAAYMQ-UHFFFAOYSA-N	268.291	3.364	30	40	CGEB	
N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1CC2	159940	MNPWIVQAIPFUNA-UHFFFAOYSA-N	299.333	3.074	30	40	CGEB	
N#CCC[C@@H](C#N)CN1CCC[C@H]1c1cccs1	40475829	NDHIGKMYUIEXBW-STQMWFEESA-N	259.378	3.329	30	40	CGEB	
N#Cc1c(NC(=O)c2cccnc2)sc2c1CCCC2	127977	QCIBKVBNSUGOKU-UHFFFAOYSA-N	283.356	3.146	30	40	CGEB	
Cc1c(OCC#N)ccc2c1oc(=O)c1ccccc12	1805016	TUBCTGNCOSTZDJ-UHFFFAOYSA-N	265.268	3.157	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]	288696	FFQFMJTUKZJINL-UHFFFAOYSA-N	280.711	3.062	30	40	CGEB	
N#Cc1ccc(COc2ncnc3sccc23)cc1	3287378	ZDTHOSRHQJXNJB-UHFFFAOYSA-N	267.313	3.142	30	40	CGEB	
CC(=O)/C(=N\Nc1ccc(Cl)cc1)N1CCCCC1	101400489	ZSMNUIUEMRJHQU-SAPNQHFASA-N	279.771	3.140	30	40	CGEB	
N#Cc1ccccc1-c1ccc(Cn2cccn2)cc1	12505410	ZCIMWPAAEBSURX-UHFFFAOYSA-N	259.312	3.470	30	40	CGEB	
Cc1[nH]c(-c2ccccc2)nc1C(=O)/C=C/c1csnn1	48345132	RCJNAIIXNFHWMO-BQYQJAHWSA-N	296.355	3.133	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1O	13137529	MCRRSKDRFVGCNI-XBXARRHUSA-N	279.295	3.169	30	40	CGEB	
C#CCN(C(=O)c1sc(C)nc1C)C1CCCCC1	65777378	UTQQWEZJOATGKF-UHFFFAOYSA-N	276.405	3.168	30	40	CGEB	
C=C1[C@@H](C(=O)Nc2ccccc2)[C@H]1C(=O)Nc1ccccc1	18063353	IEZCOXFSKPYQDK-IYBDPMFKSA-N	292.338	3.066	30	40	CGEB	
CC(C)c1cc(C(=O)O[C@@H](C)C#N)c2ccccc2n1	18024507	FLKSRDRBCHZXPP-NSHDSACASA-N	268.316	3.427	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2c(F)cccc2F)SC1=S	7156067	CAJRIRNUMKAFRF-XFFZJAGNSA-N	297.351	3.352	30	40	CGEB	
N#C[C@H](c1ccc(O)nn1)c1ccc(Cl)cc1Cl	8925759	PGHMALBLBLGLAF-VIFPVBQESA-N	280.114	3.144	30	40	CGEB	
C=CCNc1nc(SC)nc(-c2ccccc2)c1C#N	19820820	KFZNCSOQNAGBPK-UHFFFAOYSA-N	282.372	3.335	30	40	CGEB	
CSC1(CNc2ccc(C#N)cc2F)CCOCC1	78931251	SVKVTKATWXMAQP-UHFFFAOYSA-N	280.368	3.021	30	40	CGEB	
COc1ccc(CN/C=C/C(=O)c2ccc(OC)cc2)cc1	409059742	NYRBQGDWEQVWGN-VAWYXSNFSA-N	297.354	3.190	30	40	CGEB	
N#Cc1c(Cl)nc2c(c1-c1ccccc1F)COCC2	96511098	NKXNIDAEEZIMLP-UHFFFAOYSA-N	288.709	3.485	30	40	CGEB	
N#CC1(c2ccc3c(c2)OC(F)(F)O3)CCCC1	260616104	LVCTVMJNQCJBDC-UHFFFAOYSA-N	251.232	3.343	30	40	CGEB	
CCCn1nc(C)c(/C=C/c2ccncc2C#N)c1C	285224073	SKDMTUKHDNAYHM-AATRIKPKSA-N	266.348	3.347	30	40	CGEB	
N#Cc1cccc(CNCCc2c[nH]c3ccccc23)c1	20122480	HFSFNFQQTRSVCP-UHFFFAOYSA-N	275.355	3.372	30	40	CGEB	
N#Cc1ccc(OCc2nc(Cc3ccccc3)no2)cc1	31647324	GJSVLBZHGQVCJI-UHFFFAOYSA-N	291.310	3.111	30	40	CGEB	
CN(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1	20470117	BDXUMGFNMIQGFV-UHFFFAOYSA-N	292.386	3.147	30	40	CGEB	
CN(C)/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1	1671662	UNPUEIGMEJWNQU-DTQAZKPQSA-N	279.339	3.198	30	40	CGEB	
N#Cc1cnn2c1N=C1CCCC(O)=C1[C@H]2c1cccs1	102840003	BBMUPCPTTOOUCX-CQSZACIVSA-N	296.355	3.488	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1	100993096	QFCADUZSZZXZKU-UHFFFAOYSA-N	296.798	3.365	30	40	CGEB	
Cc1nnc(N[C@H](C)CCc2ccccc2)c(C#N)c1C	29360473	OFXVAXMJNJJGJF-GFCCVEGCSA-N	280.375	3.398	30	40	CGEB	
Cc1ccccc1/C=N/OCC(=O)NCC1CCCCC1	68943968	QLIWCEACIGYXSF-XDHOZWIPSA-N	288.391	3.042	30	40	CGEB	
C=CCCC(=O)Nc1cc(NC(=O)C(C)C)ccc1C	58224432	HWHNXVWHXWGSKX-UHFFFAOYSA-N	274.364	3.494	30	40	CGEB	
CN(Cc1nc2ccccc2s1)c1ccc(C#N)cn1	13000787	ZWELOZLOVFQYKY-UHFFFAOYSA-N	280.356	3.199	30	40	CGEB	
CNc1nc2c(s1)[C@H](c1ccc(C#N)cc1)CC(O)=N2	49546208	PFIOETKKRVOXRS-JTQLQIEISA-N	284.344	3.180	30	40	CGEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3ccoc3)S2)cc1	408963396	BNDNYZARTVDFKU-MDWZMJQESA-N	284.340	3.480	30	40	CGEB	
C#CC[C@H](NC(=O)NCCCCC)c1ccccc1	95440973	URGMNWSCCQLMAU-HNNXBMFYSA-N	258.365	3.240	30	40	CGEB	
N#C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Br)o1	78612156	OLWGANNWSMYBEX-IUCAKERBSA-N	298.136	3.281	30	40	CGEB	
C#CCOC[C@@H]1CCCN(C(=O)[C@H](CC)c2ccccc2)C1	49031682	VIHAIMUEENCAEW-SJLPKXTDSA-N	299.414	3.069	30	40	CGEB	
Cc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1	198438291	ULWOHZNOAMCALR-UHFFFAOYSA-N	297.001	3.057	30	40	CGEB	
CCN(Cc1ccc(C#N)cc1)Cc1ccccc1[N+](=O)[O-]	40087767	IFZXBUMTCVSNPY-UHFFFAOYSA-N	295.342	3.489	30	40	CGEB	
CC(C)c1nc([C@H](C)Nc2nccnc2C#N)cs1	96418734	LJXNSBGAFPSLRY-VIFPVBQESA-N	273.365	3.101	30	40	CGEB	
Cc1nc(CN2CCC(C#N)(c3ccccc3)CC2)co1	1206040392	DAKVNTBLOUBTLH-UHFFFAOYSA-N	281.359	3.040	30	40	CGEB	
CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1CC(C#N)C2	710031181	HVAISZQSMBCHCY-RYUDHWBXSA-N	250.342	3.078	30	40	CGEB	
CN(C)CC[C@](C#N)(c1ccc(Cl)cc1)c1ccccn1	5140460	XWFSLFHFPQWKNV-KRWDZBQOSA-N	299.805	3.496	30	40	CGEB	in-vitro
C=CCN(C)C(=O)NCc1csc(-c2ccccc2)n1	155492177	GBWKMXZYIPQXFG-UHFFFAOYSA-N	287.388	3.138	30	40	CGEB	
COc1cccc(/C(C)=N/Nc2nc3ccccc3[nH]2)c1	5070799	PAPPWWYMRFNOIT-YBFXNURJSA-N	280.331	3.408	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)Nc1cc(C)on1	24535745	AMKBXVLHDIZKSV-UHFFFAOYSA-N	277.349	3.265	30	40	CGEB	
N#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1C#N	2623114	LXZPKJXKIRDUAX-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
Brc1ccc(/C=N\Nc2nccs2)cc1	31854289	QGQNXVLNOTXTPM-QPEQYQDCSA-N	282.166	3.352	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1	6329644	BRDGJIQXQYMOBM-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
N#Cc1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1	32743504	XQMYJUCLWNKUMD-ZDUSSCGKSA-N	295.298	3.402	30	40	CGEB	
C=CCNCc1cc(Cl)c(OCC)c(OC)c1	8253380	QBGKAYOBPXMJAC-UHFFFAOYSA-N	255.745	3.023	30	40	CGEB	
N/C(=C\C(=O)c1ccc(Br)cc1)C(F)(F)F	101654736	HHZZBBNZNULOIU-UITAMQMPSA-N	294.070	3.037	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1cc(C(=O)OC)ccc1F	105000741	KBJSSNZSFYADBI-UHFFFAOYSA-N	294.326	3.042	30	40	CGEB	
CS[C@@H](C)C(=O)Nc1cccc(C#Cc2ccccn2)c1	42879565	HASQDFKHQAMJPJ-ZDUSSCGKSA-N	296.395	3.171	30	40	CGEB	
CCOc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1	69433775	GOJOJHKWNPYPAT-UHFFFAOYSA-N	298.342	3.234	30	40	CGEB	
COc1cc(C(=O)[C@@H](C#N)c2ccc(F)cn2)ccc1C	78984912	ZQKDELNXYICFAU-ZDUSSCGKSA-N	284.290	3.028	30	40	CGEB	
Cc1cccc(NCCCCC#N)c1C(=O)N1CCCC1	75094729	KTPSOAXALNNTBI-UHFFFAOYSA-N	285.391	3.337	30	40	CGEB	
Cc1cc(C)c(C(=O)O)cc1/C=C/c1ccc(C#N)cn1	530370556	WYYAFILRUGJLKL-GQCTYLIASA-N	278.311	3.439	30	40	CGEB	
Cc1sc(NC(=O)CC(C)(C)CC(=O)O)c(C#N)c1C	16482440	DMLQBAMTQHYNSE-UHFFFAOYSA-N	294.376	3.066	30	40	CGEB	
CCCCCCCCCCCCN(CCO)CC(=O)O	100934682	PVADOOQKMYVERE-UHFFFAOYSA-N	287.444	3.286	30	40	CGEB	
C=CCN(CC=C)C(=O)c1csc(Br)c1	35222403	DPNGULDFYKPOQF-UHFFFAOYSA-N	286.194	3.325	30	40	CGEB	
Cc1sc(NC(=O)c2ccnn2C(C)C)c(C#N)c1C	36701776	HMFIPIOCZGPOQE-UHFFFAOYSA-N	288.376	3.266	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@H]2C(=O)c1ccnc2ccccc12	30731569	AEFOLTVWSRMXMW-DEYYWGMASA-N	292.382	3.314	30	40	CGEB	in-vitro
COc1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1	32912659	QOJMFRDSDQRGBT-LBPRGKRZSA-N	295.342	3.450	30	40	CGEB	
N#C[C@@H](C(=O)c1cccs1)C(=O)C1CCCCC1	103259739	WVTIMUPKSPECTP-LLVKDONJSA-N	261.346	3.220	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1	25047981	LGZJICIGCUEJLI-QWHCGFSZSA-N	296.292	3.409	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)N[C@@H]1CCc2c(Cl)cccc21	56902930	WTGVMJGHZUEMSA-QMTHXVAHSA-N	291.782	3.128	30	40	CGEB	
C=CCNC(=O)NC(=S)c1cccc2ccccc12	408731551	LQXILQGYMNEMDH-UHFFFAOYSA-N	270.357	3.001	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1ccc(C)cc1C	3912183	GEWAZIMLSOENBC-UHFFFAOYSA-N	279.347	3.030	30	40	CGEB	
COc1ccccc1CN/N=C/c1ccc(C)c([N+](=O)[O-])c1	20761958	AMLNBHXKGNYTPY-LICLKQGHSA-N	299.330	3.036	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccccc1OC)OCO2	409120511	WDEMZRHIBAJHJZ-MFOYZWKCSA-N	285.299	3.183	30	40	CGEB	
CCc1ccc(CNC(=O)c2cccc(C#N)c2)cc1	72331660	MRGVYSZZFFTNMC-UHFFFAOYSA-N	264.328	3.051	30	40	CGEB	
CCNc1oc([C@@H]2C[C@H]2c2ccccc2)nc1C#N	96346028	JRDOMQFDWZMGGA-NWDGAFQWSA-N	253.305	3.249	30	40	CGEB	
N#CCCCCN1CCC(C(F)(F)F)(C(F)(F)F)C1	96409571	FEGMDGYBJJZTSM-UHFFFAOYSA-N	288.235	3.497	30	40	CGEB	
Cc1cnn(C[C@H]2CCCCN2Cc2cccc(C#N)c2)c1	69663392	UPPNKYBLHJBFMJ-GOSISDBHSA-N	294.402	3.118	30	40	CGEB	
C=CCOc1cccc(NC(=O)Cc2ccc(N)cc2)c1	152929931	SMGVBDXGJCOJAE-UHFFFAOYSA-N	282.343	3.015	30	40	CGEB	
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Cc2ccccc21	1624879	ALIVNIMDJGLSCR-LCYFTJDESA-N	265.268	3.417	30	40	CGEB	
N#Cc1ccc(NCc2ccc(OC(F)F)cc2)nc1	40024854	IARRJJALWGXJED-UHFFFAOYSA-N	275.258	3.167	30	40	CGEB	
C=CCN1C(=O)c2ccccc2NC12Cc1ccccc1C2	32666141	MYTSDKPFWYEKQE-UHFFFAOYSA-N	290.366	3.235	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)c2ccc(CC(=O)O)cc2)c1	32915315	HHQWQVSRPZDDDU-RMKNXTFCSA-N	291.306	3.081	30	40	CGEB	
C=CCCC(=O)NCc1cccc(Br)c1	54400246	QOXZEZOXHVCNMI-UHFFFAOYSA-N	268.154	3.032	30	40	CGEB	
CCOC(=O)[C@@H]1S/C(=N/c2ccc(C)c(C)c2)N=C1C	104282348	BCBCFUMDROAYLO-BVFVFODLSA-N	290.388	3.430	30	40	CGEB	
COc1cc(CN(C)c2ccc(C#N)cn2)ccc1SC	58182785	LLTBRWBPGVKFFT-UHFFFAOYSA-N	299.399	3.320	30	40	CGEB	
Cc1nc(-c2cccc(Oc3ccc(C#N)cn3)c2)no1	44975554	DSHUPIZVAWUUHH-UHFFFAOYSA-N	278.271	3.104	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(OCC=C)cc2)c1	12986236	HZGMOLOJTTWISM-UHFFFAOYSA-N	277.323	3.485	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1	4279051	WFEWRCPZGFCBCS-RUDMXATFSA-N	272.275	3.436	30	40	CGEB	biogenic
CCOC(=O)Nc1sc2c(c1C#N)CCCCC2	5598272	OKKQVOGHBDXVGJ-UHFFFAOYSA-N	264.350	3.457	30	40	CGEB	
CN(CCC#N)C(=O)[C@@H](Oc1ccccc1)c1ccccc1	78798956	HIRADUWUEDPESX-KRWDZBQOSA-N	294.354	3.179	30	40	CGEB	
CCc1nnc(Oc2ccc3cn[nH]c3c2)c(C#N)c1CC	95412135	UFSYIYDZYOVVKB-UHFFFAOYSA-N	293.330	3.142	30	40	CGEB	
O=C(NC1CCC(S)CC1)OCc1ccccc1	79437025	KSTUXNJKFZJEIT-UHFFFAOYSA-N	265.378	3.154	30	40	CGEB	
N#Cc1ccccc1OC(=O)c1cnc(Cl)c(Cl)c1	6303651	NKPNWDCTQSQBNZ-UHFFFAOYSA-N	293.109	3.479	30	40	CGEB	
Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)s1	138142997	KNWIYJMMAJZCTP-JYRVWZFOSA-N	261.306	3.411	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=N/N(O)[C@H]2CCCC/C2=N\O)cc1	4595795	VWSNMFKWYDEVNJ-LHECLEGISA-N	293.283	3.058	30	40	CGEB	
O=CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	34004000	FCEMFOOGKQYYIR-AWEZNQCLSA-N	295.329	3.258	30	40	CGEB	
N#CC1(CN2CCc3sc(Br)cc3C2)CC1	89765000	FWIUEITZISYDGS-UHFFFAOYSA-N	297.221	3.172	30	40	CGEB	
N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1N	19708474	QPYANFLUOHWHOF-UHFFFAOYSA-N	253.280	3.219	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	3414242	VOTMGLRUWMRKAO-UHFFFAOYSA-N	293.351	3.232	30	40	CGEB	
FC(F)(F)Oc1ccc(/N=C2\NCCCS2)cc1	103054	YTOWAXTZYXYDHE-UHFFFAOYSA-N	276.283	3.299	30	40	CGEB	
N#C[C@@]1(Nc2ccccc2Cl)C(=O)Nc2ccccc21	348525	UHMSDAFFVJSUIK-HNNXBMFYSA-N	283.718	3.123	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	52413681	NZHYJMMKOMLPCW-CYBMUJFWSA-N	261.365	3.188	30	40	CGEB	
N#Cc1ccc(CNC[C@@H](c2ccco2)N2CCCC2)cc1	52659632	XGRLVBWQRWKDKG-KRWDZBQOSA-N	295.386	3.078	30	40	CGEB	
N#Cc1cnn2c1N=C1CCCC(O)=C1[C@@H]2c1cccs1	102840005	BBMUPCPTTOOUCX-AWEZNQCLSA-N	296.355	3.488	30	40	CGEB	
N#Cc1cccnc1NC1CCN(c2ccc(F)cc2)CC1	53578916	CDSDQZXQCZNMSF-UHFFFAOYSA-N	296.349	3.173	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)C1CCC1	23881471	IKTOVDTVVJODRZ-UHFFFAOYSA-N	276.339	3.220	30	40	CGEB	
CCCCCCCCCCCC(=O)O[C@@H](C)C(N)=O	100302520	MOJVARKWORDDRC-ZDUSSCGKSA-N	271.401	3.324	30	40	CGEB	
C=CCSc1nc(-c2cccnc2)ccc1C#N	2275961	JZNLLOANVULPBZ-UHFFFAOYSA-N	253.330	3.293	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)[C@H]1CCCc2ccccc21	48770101	OHQZUDSSUSKDBZ-CJNGLKHVSA-N	270.376	3.115	30	40	CGEB	
N#Cc1cccc(NCC(=O)Nc2ccccc2Cl)c1	6250025	HMQPYKALFPXQIP-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(F)cc2)c1O	35189660	ZDBNOYMDOCJISW-LZYBPNLTSA-N	274.251	3.499	30	40	CGEB	
CCOc1ccccc1[C@H](OC[C@@H]1CO1)C(F)(F)F	95096129	RHYINPGQANGZSS-CABZTGNLSA-N	276.254	3.104	30	40	CGEB	
O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1O	32189501	IKXNPABBUOFKCC-YFHOEESVSA-N	269.256	3.197	30	40	CGEB	
C(=N/n1cnnc1)\c1c(-c2ccccc2)[nH]c2ccccc12	6078810	LYWZYDYFZJVNFA-KEBDBYFISA-N	287.326	3.309	30	40	CGEB	
CC1(C)CC(=O)C(=C2C=C(O)c3ccccc3N2)C(=O)C1	12406678	ALEQBRBPEZBHAD-UHFFFAOYSA-N	283.327	3.223	30	40	CGEB	
CO[C@H](/C=N/OC(=O)c1ccccc1)c1ccccc1	17061565	FCXBFMQXQXAZFH-YHZJOHHESA-N	269.300	3.217	30	40	CGEB	
Cc1cc2c(cc1/C=N/n1cnnc1)[C@@H](C)CC(C)(C)N2C	208213456	PJCVEXQXWNBPLT-QOJWJBQSSA-N	297.406	3.191	30	40	CGEB	
Cc1cc([C@@H]2CCCN2Cc2ccccc2C#N)on1	40536464	OEAHYTSUGWSBFQ-HNNXBMFYSA-N	267.332	3.192	30	40	CGEB	
CCCCCCCCC[C@@]1(C)OC[C@H](COC(N)=O)O1	1633927	OWCAKKIRPJUQFO-ZFWWWQNUSA-N	287.400	3.354	30	40	CGEB	in-man
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC	9322712	AADRCLCCILPVQL-QGZVFWFLSA-N	294.354	3.448	30	40	CGEB	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCCCC1	555716	DLVLSRRNHOGZGC-UHFFFAOYSA-N	295.386	3.224	30	40	CGEB	
CCN(Cc1noc(C2CC2)n1)[C@@H](C)c1ccc(C#N)cc1	53610284	KSCMVXZYRSKDFA-LBPRGKRZSA-N	296.374	3.402	30	40	CGEB	
Oc1ccc(/C=N/c2cccc3cnccc23)c(O)c1O	3233692	ARYONMJMXOIYAN-GIJQJNRQSA-N	280.283	3.102	30	40	CGEB	
N#Cc1ccc(NCc2coc(-c3cccs3)n2)nc1	12817568	OCORQROFFOJUQQ-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
CCCCCCCCCCn1cnc2snnc2c1=O	3770872	WJNJEZHEVGIFPG-UHFFFAOYSA-N	294.424	3.389	30	40	CGEB	
C/C(=N\Nc1ccccc1)[C@H]1Cc2ccccc2C(=O)O1	6053409	XCIQJRYPEUYQCB-YAJBTMAUSA-N	280.327	3.256	30	40	CGEB	
COc1ccc(N/C=C2/CCC[C@@H](C)C2=O)c(OC)c1	409177094	ALXZENSDLIHEJZ-JPQYHBGPSA-N	275.348	3.389	30	40	CGEB	
N#CC1(NC(=O)c2cc(Cl)cc(Cl)c2)CCC1	60193679	NQYVSZQRNFGBPW-UHFFFAOYSA-N	269.131	3.169	30	40	CGEB	
CCn1nc(C)c(/C=C/C(=O)c2cccc(O)c2)c1C	71785184	YUVSWLBNMXXTCW-CMDGGOBGSA-N	270.332	3.122	30	40	CGEB	
N#Cc1cccnc1NCCCSc1nccs1	79311274	STWVRQWPQZEHPI-UHFFFAOYSA-N	276.390	3.004	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	85346695	OPJOBWPQLAEUJE-OVCLIPMQSA-N	288.259	3.060	30	40	CGEB	
C#Cc1cccc(NC(=O)C2=NO[C@H](c3ccccc3)C2)c1	54275664	RFTWYYJCONDJAX-KRWDZBQOSA-N	290.322	3.124	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\c1nnc2ccccc2n1	13404071	VYBOABQJWWJOLP-SWRJMFNCSA-N	293.370	3.433	30	40	CGEB	
Cc1c(NC(=O)c2ccc(C#N)cc2F)cccc1[N+](=O)[O-]	14258390	GJSKKCLDRISCMV-UHFFFAOYSA-N	299.261	3.166	30	40	CGEB	
O=C1C=C/C(=N\c2ccc3c(c2)-c2ccccc2C3)O1	17162373	OOKANALIYFCUDZ-FBMGVBCBSA-N	261.280	3.401	30	40	CGEB	
CN(C)c1cc[n+](/C=C\C(=O)c2ccc(Cl)cc2)cc1	5509179	NEKZKHXFJKUEFB-XFXZXTDPSA-N	287.770	3.047	30	40	CGEB	
Cc1ccc(C(=O)/C=C/[n+]2cc(Cl)ccc2N)c(C)c1	6426011	RKOIQCAHZGGEHZ-BQYQJAHWSA-O	287.770	3.180	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(O)cc1	5070689	WPLQKBTZHGSZFF-VCHYOVAHSA-N	266.304	3.105	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2ccccc2OC(F)F)n1	5157940	GMWRHUMZLJBJHU-CAOOACKPSA-N	292.289	3.141	30	40	CGEB	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1	2332242344	IBAPEFNPPOLKAU-IVMMDQJWSA-N	262.349	3.057	30	40	CGEB	
CCOc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1	40114083	KUSXCRLGTVJONJ-MDZDMXLPSA-N	270.332	3.321	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)Cc2ccncc2)cc1C	420095	OVRVPBRZWWGCCT-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
N#Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	1624800	DNIRNENSKQBLRY-UHFFFAOYSA-N	259.264	3.021	30	40	CGEB	
N#Cc1cccc(C(=O)c2ccccc2CN2CCCC2)c1	2515549	UCOXMCLAYLFYTD-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
N#Cc1cccc(C(=O)c2ccccc2CN2CC=CC2)c1	2515879	SKAHCGVPRITFOT-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
CCCCCc1nnc(N[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)s1	100950473	SCSMHRULPPGBNQ-UGVHWJMLSA-N	294.424	3.311	30	40	CGEB	
C[C@@H](C#N)Oc1ccc(Br)cc1Cl	11944578	GWKJRFPDTCDADM-LURJTMIESA-N	260.518	3.393	30	40	CGEB	
COc1ccc(CNc2oc(CC(C)C)nc2C#N)cc1	26779475	DVYUNWVAGWEQDG-UHFFFAOYSA-N	285.347	3.365	30	40	CGEB	
COc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(C)cc2)cc1	49896070	LRHCDARTXJFPFU-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
Cc1oc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C#N)c1C	5537587	DTDZZNNBGMWYHD-FRKPEAEDSA-N	285.259	3.133	30	40	CGEB	
CC(C)n1nc(Cc2ccc(Cl)cc2)c(C#N)c1N	225831333	HWQFQNSBXJFRMC-UHFFFAOYSA-N	274.755	3.162	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1ccc(C)cc1	225874403	QREWHFXYRFAICA-UHFFFAOYSA-N	283.375	3.478	30	40	CGEB	
CC[C@H](/N=C(/O)[C@@H]1CCC(=O)[C@@H](C)C1)c1ccncc1	329011569	ZXPFLENHBKWFQS-YUTCNCBUSA-N	274.364	3.495	30	40	CGEB	
COc1cc(/C=N/c2ccccc2)ccc1OC(C)=O	288240	HGTQJOHHKJKCLH-GZTJUZNOSA-N	269.300	3.371	30	40	CGEB	
Cc1ccc(C(=O)/C=C/[n+]2ccc(N3CCCC3)cc2)cc1	4280683	KUMLFNQOBZQILS-XNTDXEJSSA-N	293.390	3.236	30	40	CGEB	
Cc1ccc(C(=O)/C(C=O)=N/Nc2cccc(C)c2C)cc1	100134060	PVEYEBWKZOBKTP-LVZFUZTISA-N	294.354	3.462	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2cccs2)c([N+](=O)[O-])c1	31624057	XAPINJVZOQDYJF-GHXNOFRVSA-N	292.276	3.011	30	40	CGEB	
C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21	253199	ODLUVKIDPKHFKE-KBPBESRZSA-N	295.386	3.302	30	40	CGEB	
N#C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1[N+](=O)[O-]	4903606	BSBGEIYFQDWBOM-ZDUSSCGKSA-N	292.298	3.101	30	40	CGEB	
CCCCCCCCOCCOCCOCCOC	100077114	MQXJDGPAODOSSZ-UHFFFAOYSA-N	276.417	3.043	30	40	CGEB	
C[C@H](NCc1ccc(N(C)CCC#N)cc1)c1cccnc1	25365384	OISRLWJOMWKKOP-HNNXBMFYSA-N	294.402	3.282	30	40	CGEB	
N#Cc1ccc(OCC(=O)NC2CCCCCCC2)cc1	3310678	QXEVEEPYGOUECH-UHFFFAOYSA-N	286.375	3.166	30	40	CGEB	
CC(C)[C@H](C)N(C(=O)NCc1cccc(C#N)c1)C1CC1	86364096	VKJGWZKLUCKIEJ-ZDUSSCGKSA-N	285.391	3.277	30	40	CGEB	
O=C(/C=C/NCc1ccc(F)cc1)c1cccs1	409359637	PJUKPZJRPJUPGQ-BQYQJAHWSA-N	261.321	3.373	30	40	CGEB	
Cc1ccc(/N=C/c2ccc(OCC(=O)O)cc2)cc1	33662609	DUHFJAZVSHPHDW-LICLKQGHSA-N	269.300	3.209	30	40	CGEB	
N#Cc1c(-c2cccc(Cl)c2Cl)noc1N	226099556	SFXNOZVXNUVMSK-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	
O=C(/C=C/c1ccccn1)c1cccc(Cl)c1O	4245990	KJPBVCHLOKEQHE-BQYQJAHWSA-N	259.692	3.337	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nc(C)cc(C)c1C#N	596528456	URMQNDPVDSUYGX-OKILXGFUSA-N	253.349	3.258	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1	4714709	NSRQRKHYRJGBQW-ZACQAIPSSA-N	290.427	3.287	30	40	CGEB	
O=C(O)C[n+]1c(/C=C/c2ccccc2)ccc2ccccc21	6884813	HSLRXCOMQGFKDL-ZRDIBKRKSA-O	290.342	3.382	30	40	CGEB	
C[N+](C)(C)Cc1ccccc1/C(=N\O)c1ccccc1	104086522	PDHGKNQRPRZZLV-ZCXUNETKSA-O	269.368	3.119	30	40	CGEB	
COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(C)cc1	101362447	XCGGVXTURUTIGO-FOWTUZBSSA-N	295.338	3.347	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)cc1	100375647	RJNQYCUKGULPSZ-MHWRWJLKSA-N	285.303	3.117	30	40	CGEB	
OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21	2038890	MLMPTZDLPRBMAN-UHFFFAOYSA-N	289.378	3.002	30	40	CGEB	
Cc1c(C(=O)N(C)CCC#N)sc2ccc(F)cc12	58216801	NNKBZVFWORXSBG-UHFFFAOYSA-N	276.336	3.335	30	40	CGEB	
C=CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]21	12661605	CSHHGJGWKOPDNO-QYXWGXCQSA-N	289.419	3.076	30	40	CGEB	biogenic
N#Cc1ccc(COC(=O)c2cccc(F)c2)cc1	3405180	GTEGITGKIMGTSW-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
CCc1ccccc1OCC(=O)Nc1cccc(C#N)c1	3606626	GLOKDOUMRMPOBH-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
C=CCNC1=NN=C(c2ccc(Cl)cc2)[C@@H](C)S1	6049389	AAHQVGZLNSLPJR-SECBINFHSA-N	279.796	3.311	30	40	CGEB	
N#Cc1ccc(NC(=O)CCc2ccccc2F)cc1	9691770	KJBQKEWLDHLNCR-UHFFFAOYSA-N	268.291	3.269	30	40	CGEB	
CC[C@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(N)=O	72281432	MJKKCIRUIQVKJZ-INIZCTEOSA-N	295.342	3.026	30	40	CGEB	
CC1CCN(CCCNc2snc(Cl)c2C#N)CC1	47405278	HNGTUQYBPGVBOC-UHFFFAOYSA-N	298.843	3.202	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccccc2C#N)cc1	134345	ZUKMEYXQQPUCIS-ZHACJKMWSA-N	278.311	3.375	30	40	CGEB	
O=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCS1	5770466	BGQDBBAUPMKYTL-ONEGZZNKSA-N	298.410	3.107	30	40	CGEB	
C#CCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1OCC	5002291	ZYDUYGQQGSODDM-VOTSOKGWSA-N	294.374	3.092	30	40	CGEB	
Cc1nnc(S)n1/N=C/c1ccc(C(C)(C)C)cc1	5459271	QLEGUMQFFDAZHT-OQLLNIDSSA-N	274.393	3.055	30	40	CGEB	
CCCCCCC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O	2475760	ZQFYAFXFNLCOTE-AWEZNQCLSA-N	299.440	3.066	30	40	CGEB	
C#Cc1cccc(NC(=O)C2=Cc3ccccc3OC2)c1	36718600	JEIQBVIDXKTDPE-UHFFFAOYSA-N	275.307	3.082	30	40	CGEB	
N#C[C@@H](c1cccc(F)c1)N1CCO[C@@H](c2ccccc2)C1	41194249	KIGQQERKXNIXBX-ZWKOTPCHSA-N	296.345	3.464	30	40	CGEB	
CC(C)(C)n1cc(Nc2cccc(F)c2C#N)cn1	60355890	USWWEFYHANEIRS-UHFFFAOYSA-N	258.300	3.392	30	40	CGEB	
CCCCCCCCc1c(O)n2c(nc1=O)SCCC2	102865778	LEEKSOHDDACDCB-UHFFFAOYSA-N	296.436	3.348	30	40	CGEB	
CCCCCCCCCCC[C@@H](NC(C)=O)C(=O)O	100302744	AFNMDHNYMYZBIO-CQSZACIVSA-N	271.401	3.497	30	40	CGEB	
CC(C)(C)OC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1	12505675	PPJYSQRSSZPSIY-SECBINFHSA-N	286.253	3.049	30	40	CGEB	
CSCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1	47895781	LVBQKVPSYQXFGP-UHFFFAOYSA-N	291.420	3.393	30	40	CGEB	
Cc1cc([C@H]2CCCN2c2ccc(C#N)cc2F)no1	58294879	GQYDHFQMVDBTKT-OAHLLOKOSA-N	271.295	3.335	30	40	CGEB	
N#Cc1ccc(NCc2ccnc(N3CCCC3)c2)c(F)c1	69493879	YFTMIJHPZZWCJQ-UHFFFAOYSA-N	296.349	3.305	30	40	CGEB	
CCCCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC	4764073	ZJLHQWGPVWXKME-JSGCOSHPSA-N	252.354	3.281	30	40	CGEB	
CN(C(=O)[C@H]1CSc2ccccc21)C1(C#N)CCCC1	96006649	NXHAUTCATMMJBV-ZDUSSCGKSA-N	286.400	3.171	30	40	CGEB	
C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@@H](CC=C)N1	19905386	CBQMAJLPPKKVSK-SMDDNHRTSA-N	258.321	3.302	30	40	CGEB	
CCCC/N=C(/NCCc1cccs1)NC(C)C	72283257	DKPMMAABFOFCLY-UHFFFAOYSA-N	267.442	3.034	30	40	CGEB	
C=CCCC(=O)OC1CCN(c2ccc(Cl)cn2)CC1	78767944	AMTKYCLOULVYEB-UHFFFAOYSA-N	294.782	3.213	30	40	CGEB	
COC1=C/C(=C/C=C\c2ccccc2)C(OC)=CC1=O	31749605	ZDVSZFUPSXRHKO-LJYMPUJESA-N	268.312	3.270	30	40	CGEB	
CN(C)/C=C/C=C/C(=O)C12CC3CC(CC(C3)C1)C2	49992042	DARKFYOPKDRZRN-GGWOSOGESA-N	259.393	3.403	30	40	CGEB	
C=CCNC(=O)c1ccc(OCC)c(COCC(C)C)c1	224734180	OBGDGZRDZYFUKJ-UHFFFAOYSA-N	291.391	3.174	30	40	CGEB	
C=CCCC(=O)N1CCC(Oc2ncccc2Cl)CC1	96096865	HQCFESQIWHLJOA-UHFFFAOYSA-N	294.782	3.071	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	17293553	AADPHJUMNRUGAG-JYRVWZFOSA-N	298.254	3.171	30	40	CGEB	
CN(Cc1ccccc1)Cc1ccc(C#N)cc1F	19508114	WEBMWMVFFCUXOU-UHFFFAOYSA-N	254.308	3.329	30	40	CGEB	
Cc1ccccc1NC1CCN(c2ncccc2C#N)CC1	50955440	ZFEUATLMSHMGLS-UHFFFAOYSA-N	292.386	3.343	30	40	CGEB	
C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccc(O)cc2)C1	48460	VPPQKVUYJXAKHG-AWEZNQCLSA-N	284.359	3.410	30	40	CGEB	
CC(=O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1	226935	OHQXGOSWTOTTRB-CXUHLZMHSA-N	284.271	3.254	30	40	CGEB	
N#Cc1ccccc1/N=C/c1ccccc1[N+](=O)[O-]	101381266	GSZQFLYVSNDEOH-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
C#C[C@](OC(=O)N(C)C)(c1ccccc1)c1ccc(F)cc1	6426104	COJLTDIHWHCUCX-SFHVURJKSA-N	297.329	3.401	30	40	CGEB	
CC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12	343245	MSVIYUOUFVKLEG-XJKSGUPXSA-N	264.365	3.091	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1ccccc1	100313701	JQROGBWOMGLWJX-YBEGLDIGSA-N	257.289	3.082	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@H](c1ccc(C)cc1)c1ccco1	507592	MNIJGUAWMPBPFI-HOCLYGCPSA-N	283.327	3.423	30	40	CGEB	
C=CCNC1=NC=N[C@@H]2SC=C(c3ccc(C)cc3)[C@@H]12	57369709	FAYUDHDBTHDCNQ-GOEBONIOSA-N	283.400	3.241	30	40	CGEB	
COC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1	6349440	MVQQLADDVPMMKZ-UHFFFAOYSA-N	273.332	3.158	30	40	CGEB	
CCCC/N=C(/NCc1ccccc1)NC1CCCC1	72271935	JYSRRUJQMYNOEZ-UHFFFAOYSA-N	273.424	3.465	30	40	CGEB	
C#CC[C@@H](CC)NC(=O)N(C1CC1)[C@@H](C)c1ccco1	86424164	ZPROJGMHPREDAD-QWHCGFSZSA-N	274.364	3.317	30	40	CGEB	
C=CCC1=C(C)[C@H](OC(=O)/C=C\c2ccco2)CC1=O	31777742	MVVLDATUQHZTAB-ZPIQOJFGSA-N	272.300	3.070	30	40	CGEB	
CSc1nc(N)c(C(=O)/C=C/c2ccccc2)s1	5353762	ADKCVCYEWPEQRL-BQYQJAHWSA-N	276.386	3.343	30	40	CGEB	
CC(C)C[C@@H](CN(C)C)C(=O)/C=C\c1ccccc1	17175182	JJRXVKWWTTYBNO-SNGWPZLWSA-N	259.393	3.493	30	40	CGEB	
COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C#N)n1	6463968	JFIJKEHAFCFWQZ-SSDOTTSWSA-N	294.767	3.138	30	40	CGEB	
Cc1ccc(O[C@@H](C)C(=O)OCc2ccc(C#N)cc2)cc1	28830043	SMZMHEXCWPUWLJ-AWEZNQCLSA-N	295.338	3.377	30	40	CGEB	
C=CC[C@@H](CC)C(=O)NC(=O)N1CCCc2ccccc21	2042840	MFLHRKLXEWWUQG-CYBMUJFWSA-N	286.375	3.278	30	40	CGEB	
N#C[C@@]1(c2ccccc2)CCC(=O)N1c1ccccc1	547996	GKZUAHBGKJQVGY-QGZVFWFLSA-N	262.312	3.232	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1	12602633	WVIAACSBZSHJPD-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
CN(C)c1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1	11151221	ZLOAZACMJMCJBQ-UHFFFAOYSA-N	298.317	3.120	30	40	CGEB	
CC(C)(CNC(=O)C1(C#N)CCCC1)c1ccccc1F	69452137	FSDXPCNBLVFGKG-UHFFFAOYSA-N	288.366	3.303	30	40	CGEB	
O/C(Cc1cccc(F)c1)=N\c1nc(-c2ccco2)n[nH]1	13002871	HTOUOAKZIAZQPE-UHFFFAOYSA-N	286.266	3.035	30	40	CGEB	
COc1cccc(/C=N/Nc2nc3ccccc3s2)c1O	3909381	TXSUSGRSADVYNX-CXUHLZMHSA-N	299.355	3.457	30	40	CGEB	
CC/C(=N\NCc1ccccc1OC)c1ccco1	20763619	GXCOTLCQVIJOJK-GHRIWEEISA-N	258.321	3.192	30	40	CGEB	
COc1ccc(C)cc1COc1ccc(C#N)cc1OC	7836135	GUGNWPTZQPGLLF-UHFFFAOYSA-N	283.327	3.463	30	40	CGEB	
COC(=O)c1ccc(CSc2nc(C)ccc2C#N)cc1	9970826	TXRQNYSWUPSETF-UHFFFAOYSA-N	298.367	3.341	30	40	CGEB	
N#Cc1cccc(C(=O)c2ccnc3ccccc23)c1	83325675	WHFLSSORWDYQEC-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
Cc1cc(C(=O)N(CCC#N)CC2CC2)c(C)n1C(C)C	69700540	DUFIJJHUAWOTJW-UHFFFAOYSA-N	287.407	3.452	30	40	CGEB	
Cc1cc(C)nc(N/N=C\c2c(O)ccc3ccccc23)n1	5793250	QCQROWBWQSSSTI-ZDLGFXPLSA-N	292.342	3.398	30	40	CGEB	
N#Cc1ccccc1OCc1nc(Cc2ccccc2)no1	31647626	QJMXLLIIJOYUNH-UHFFFAOYSA-N	291.310	3.111	30	40	CGEB	
CC(C)/N=C(\S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C	101628889	CFIYJXLBYHAXKF-QPVXSDEHSA-N	265.426	3.248	30	40	CGEB	
CC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]	8649203	LAUSIHIXQCNLQG-ONEGZZNKSA-N	269.116	3.390	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCc1ccsc1	21892868	YWFNJCKNMIZSTB-UHFFFAOYSA-N	262.359	3.253	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1ccco1	541651	ZCSVYJDUUOXBIV-ZFWWWQNUSA-N	269.300	3.114	30	40	CGEB	
CCCCCCCON1C(=O)c2ccccc2C1=O	103669721	ZOYUOADZAMUQSV-UHFFFAOYSA-N	261.321	3.185	30	40	CGEB	
Cc1ccc2oc(-c3ccco3)c(OCC#N)c(=O)c2c1	1951914	RQNKNLWYXVMUBX-UHFFFAOYSA-N	281.267	3.264	30	40	CGEB	
C[C@H](/C=N/N1C(=O)NC2(CCCCC2)C1=O)c1ccccc1	8404552	WZHFQJLOQLPAGP-RNEAKCBISA-N	299.374	3.031	30	40	CGEB	
COc1ccc(N/C(S)=N\C2CCCCC2)cn1	13684887	AYHUXWXUUMFGTR-UHFFFAOYSA-N	265.382	3.121	30	40	CGEB	
CSc1nnc(SCc2ccccc2C#N)s1	5230800	HCEWNTCFESMESR-UHFFFAOYSA-N	279.415	3.424	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccc(C2SCCS2)cc1	5584919	MPYOBBUOXTZYQF-VIFPVBQESA-N	279.386	3.234	30	40	CGEB	
CC(C)(C)[C@H]1CC[C@]2(N3CCOCC3)[C@@H](C#N)C[C@@H]2C1	31771686	RWOORNRIEQCCAM-LJIGWXMPSA-N	276.424	3.063	30	40	CGEB	
CC(C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867139	RCNAGMVLUKAECJ-TXEJJXNPSA-N	260.385	3.005	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(O)c1	96341525	LZMPKTQNKWCEDN-WEVVVXLNSA-N	282.295	3.295	30	40	CGEB	
N#Cc1cccc(/C=C2/Cc3c(O)cccc3C2=O)c1	14181082	ODIOVEURIXLCDR-JYRVWZFOSA-N	261.280	3.086	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1	7343318	FDOILFZMTRKYNB-LDADJPATSA-N	294.358	3.418	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cccs1	1424265	GYKQSBYFQUKPGP-VIFPVBQESA-N	276.357	3.422	30	40	CGEB	
Cc1nc2ccc(N(C)C(=O)c3ccc(C#N)cc3)cc2[nH]1	83996281	AZLYBCLSSKGHQK-UHFFFAOYSA-N	290.326	3.020	30	40	CGEB	
CCCCCCCC(=O)Nc1ccccc1CC(=O)NC	102993737	WGKZENOOXBBKDZ-UHFFFAOYSA-N	290.407	3.274	30	40	CGEB	
CC1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1	509734	UEPFKVBTDNIUBV-UHFFFAOYSA-N	289.762	3.248	30	40	CGEB	
CNC(=S)N1/C(=N/c2ccc(C)cc2C)SC[C@H]1C	6084391	YXROOVKHIQXLJW-QSJBWMMGSA-N	293.461	3.233	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2F)c1	49903768	AQSXTDNPOLMNPU-ZDUSSCGKSA-N	298.317	3.155	30	40	CGEB	
Cn1c(SC[C@H](C#N)CCC#N)nc2ccccc21	7034047	BMXAKJZHEMDGCM-NSHDSACASA-N	270.361	3.109	30	40	CGEB	
Cc1cccc(O[C@H](C)C(=O)Nc2sccc2C#N)c1	7796768	XRFJCXCBNVLBMJ-LLVKDONJSA-N	286.356	3.334	30	40	CGEB	
C=C(C)[C@@H]1CC[C@@](C)(O)[C@H](NCc2ccccc2)C1	83253342	MVTOQJOOEKBQMJ-BRWVUGGUSA-N	259.393	3.272	30	40	CGEB	
CN(C)c1ccc(CCC(=O)Oc2ccccc2C#N)cc1	24690543	FNWZRMGLBINLCG-UHFFFAOYSA-N	294.354	3.162	30	40	CGEB	
N#Cc1cccc(NC(=O)CCc2ccccc2)c1	112733	URNHPFIEXRXFBB-UHFFFAOYSA-N	250.301	3.130	30	40	CGEB	
COc1ccc(C(=O)OC[C@@H](C#N)c2ccccc2)cc1	1671548	VXNFTUANHXQXMQ-OAHLLOKOSA-N	281.311	3.159	30	40	CGEB	
O=C1C=C(O)C=C/C1=C/C=C\C=C\c1ccc(O)cc1O	104047044	LCVZGTGLFCSBSA-AHRIBXHZSA-N	282.295	3.174	30	40	CGEB	
N#Cc1c(Cl)nc(-c2ccccc2)nc1Cl	54967269	MCJQEAKNYTZMFX-UHFFFAOYSA-N	250.088	3.322	30	40	CGEB	
C/C(Cc1ccccc1OC(=O)c1ccccc1)=N\O	100896348	OOOGJYDJAQZSQZ-SFQUDFHCSA-N	269.300	3.298	30	40	CGEB	
Cc1cc([C@@H](C#N)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)nc(C)n1	107331935	VYUKQLNIBJLARA-ZQDZILKHSA-N	283.375	3.096	30	40	CGEB	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1cccs1	12655595	BCIFRUGAUTZDHR-UHFFFAOYSA-N	294.763	3.073	30	40	CGEB	
O=C(O)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1	5514607	LYLHJEBTKAVHSR-OQLLNIDSSA-N	270.244	3.044	30	40	CGEB	
N#Cc1cccc(COC(=O)c2cc(F)cc(F)c2)c1	7032066	AEISMFPUDODLOG-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
N#C/C(=N\O)c1nc(-c2ccc(Cl)cc2)cs1	26570302	KMIKTASKONWGRS-OQLLNIDSSA-N	263.709	3.165	30	40	CGEB	
C[C@H](C#N)Sc1nnc(Nc2ccc(F)cc2)s1	9499752	IKFUJIWPYODYKV-SSDOTTSWSA-N	280.353	3.425	30	40	CGEB	
N#CC1(C(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)CCCC1	76918515	NJFMZADGLHYSMX-KGLIPLIRSA-N	288.778	3.396	30	40	CGEB	
N#C[C@H](C(=O)c1ccc(F)cc1)c1nc2ccccc2[nH]1	912708	SUOKCYQWQYMDCX-GFCCVEGCSA-N	279.274	3.192	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC=C(c3ccccc3)CC2)c1	31108324	MXISSSULWCHXCS-UHFFFAOYSA-N	288.350	3.488	30	40	CGEB	
C=C(O)c1ccccc1C#Cc1ccccc1C(=O)OC	102985141	KWPNQFFKGUFPFW-UHFFFAOYSA-N	278.307	3.402	30	40	CGEB	
Cc1ccc(O)c(/C=N/CC/N=C/c2cc(C)ccc2O)c1	104373686	WSRQROBNCMXICJ-AYKLPDECSA-N	296.370	3.253	30	40	CGEB	
Cc1ccccc1N/C(=N/O)c1cccc([N+](=O)[O-])c1	3083715	JQSBQHFRPLZCBX-UHFFFAOYSA-N	271.276	3.151	30	40	CGEB	
CCCCCCCCCCNC(=O)CSCC(=O)O	100978087	IYUDIFHAXVCCBJ-UHFFFAOYSA-N	289.441	3.061	30	40	CGEB	
Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1/C2=N\O	22241178	JYFVXBCULVAJRA-DTQAZKPQSA-N	289.678	3.037	30	40	CGEB	
C=CCOc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	8104228	SVQDZDGVHLYYSD-UHFFFAOYSA-N	298.298	3.412	30	40	CGEB	
C=CCOc1cccc(NC(=O)c2ccc(N)cc2)c1	216875414	HEGBOCUCYBXEDP-UHFFFAOYSA-N	268.316	3.086	30	40	CGEB	
C=CCOc1ccc(NC(=O)C2(C)CCCC2)cn1	225946139	OCKDRFQFNABVLW-UHFFFAOYSA-N	260.337	3.165	30	40	CGEB	
CC(=N\O)/C(C)=N/N=C(C)/C(C)=N/OCc1ccccc1	97981175	OYVWHZKSOUHXEW-ZUPXTIJGSA-N	288.351	3.266	30	40	CGEB	
CCCN(CCC)c1nn(-c2cccc(C)c2C)nc1C#N	256048534	UFGPPOLHLSSILH-UHFFFAOYSA-N	297.406	3.382	30	40	CGEB	
N#Cc1ccc2c(c1)O[C@](F)(Cl)[C@](F)(Cl)O2	91252455	PFKJVDZATHNTLQ-BDAKNGLRSA-N	266.030	3.054	30	40	CGEB	
COc1c(Br)cc(C#N)cc1Br	115137	BUGMOVRSBPGSOS-UHFFFAOYSA-N	290.942	3.092	30	40	CGEB	in-vitro
C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccn1	16958642	ANJKHGQGRYJRCY-LDADJPATSA-N	284.388	3.101	30	40	CGEB	
CC1(C)OB(c2cc(Cl)c3occc3c2)OC1(C)C	206231032	IQVPUHIRIMKDGP-UHFFFAOYSA-N	278.544	3.385	30	40	CGEB	
Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1	43726	HMNXGCAOXFSUSD-LCYFTJDESA-N	269.325	3.401	30	40	CGEB	
O=C1C=C(NCc2cccnc2)C[C@@H](c2ccccc2)C1	100541974	JCIVPVTYMNVTDM-MRXNPFEDSA-N	278.355	3.202	30	40	CGEB	
N#CCC(=O)Nc1ccc(OCc2ccccc2)cc1	1075960	FBDKGXHHEYEDJH-UHFFFAOYSA-N	266.300	3.118	30	40	CGEB	
N#Cc1c(Cl)nsc1-c1ccc([N+](=O)[O-])cc1	1766638	AGVBWHQWRRABPW-UHFFFAOYSA-N	265.681	3.243	30	40	CGEB	
Cc1ccc(NC(=O)N(O)[C@H]2CCCC[C@@H]2C#N)cc1	4809105	URHMCTZJVWHQPV-OCCSQVGLSA-N	273.336	3.301	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1	7586603	DRCWCAJWAVUEIA-LFYBBSHMSA-N	295.338	3.347	30	40	CGEB	
CC(C)(C)/N=C1/N/C(=N/C(C)(C)C)c2ccccc21	6056754	BEZDSETXCGGGJR-UHFFFAOYSA-N	257.381	3.380	30	40	CGEB	
CC(C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O	4472211	MMEMAPLECPWZGG-KPKJPENVSA-N	272.329	3.003	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O	5900648	WWDIVNMEJBXNPP-SXGWCWSVSA-N	282.295	3.407	30	40	CGEB	biogenic
CC(C)c1nnc(CSc2ccc(C#N)cc2F)o1	96424953	YFJALWPLOBEXNH-UHFFFAOYSA-N	277.324	3.496	30	40	CGEB	
CCOc1ccc([C@H](C#N)N2CCCCC2)cc1OC	57561341	DWUUNQDSIJVBHM-AWEZNQCLSA-N	274.364	3.144	30	40	CGEB	
S=c1[nH]ncn1/N=C/c1ccc(Cl)cc1Cl	5555094	MTWSOIJBQBGECH-YIXHJXPBSA-N	273.148	3.130	30	40	CGEB	
CCN(CC)C(=O)/C(=C/c1ccc(Cl)cc1)C(C)=O	19014792	VDUGXRXJZBZNJQ-GXDHUFHOSA-N	279.767	3.181	30	40	CGEB	
N#Cc1cccc(Oc2ncnc3sccc23)c1	8063152	NPGWKCGKHQVOEK-UHFFFAOYSA-N	253.286	3.355	30	40	CGEB	
C=C1CCC(NC(=O)[C@H](C)Oc2ccccc2F)CC1	618257022	PHIBCFBQPFMNAG-LBPRGKRZSA-N	277.339	3.208	30	40	CGEB	
CC(C)CC(=O)/C=C1/Nc2cc(Cl)ccc2OC1=O	100820674	HLCCIVYFAKRNRO-KPKJPENVSA-N	279.723	3.170	30	40	CGEB	
N#CC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	40566602	UMIQZCJINMFWHC-UHFFFAOYSA-N	289.688	3.494	30	40	CGEB	in-vitro
COc1ccccc1CCC(=O)c1ccccc1C#N	2516447	OPLKWXOQRAWVJR-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
CC1(C)[C@H]2C[C@@H]1C1=CCC(C#N)(C#N)C(C#N)(C#N)[C@@H]1C2	3848638	XUDZQZTUNWXWFY-IACUBPJLSA-N	276.343	3.066	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C(Br)=C2O	100363520	QFWOHEGUBUOTEK-KBUNVGBDSA-N	259.143	3.176	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccc(OC)c(OC)c2)c1C	101536151	NADBKDVHHLUORN-LICLKQGHSA-N	287.363	3.288	30	40	CGEB	
COC(=O)c1ccc(NCc2ccccc2C#N)c(C)c1	12734875	JREYUWQHHDLEQW-UHFFFAOYSA-N	280.327	3.265	30	40	CGEB	
Cc1ccc(C)c(N/N=C/c2cccc(O)c2O)c1	8405284	LHXLGMNIMJXNJX-CXUHLZMHSA-N	256.305	3.161	30	40	CGEB	
C[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C#N	5693441	NUUCZVYSLLICES-ZWNOBZJWSA-N	259.309	3.457	30	40	CGEB	
C=CCCC(=O)NC[C@@H](OC)c1cccc(Cl)c1	78934545	CJNFDEQCIPVWRS-CYBMUJFWSA-N	267.756	3.110	30	40	CGEB	
COc1cc(/C=C2/Oc3c(OC)cccc3C2=O)ccc1O	1676033	YOCXMJWCELPPMX-OQLLNIDSSA-N	298.294	3.026	30	40	CGEB	
C[C@]1(C#N)CC/C(=C/c2ccc3c(c2)OCO3)C(=O)C1	1729330	UNNIWUDTQSWRDT-VDTUPGDHSA-N	269.300	3.082	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1	4416173	IZAPEHBYKHEQNI-XBXARRHUSA-N	296.322	3.363	30	40	CGEB	biogenic
CCOC(=O)CSc1nc2ccc(C)cc2cc1C#N	422244	ASBDPVKYQKFTAG-UHFFFAOYSA-N	286.356	3.070	30	40	CGEB	
COc1ccc2c(c1)c(NCCCCCC#N)cc(C)[n+]2C	1699926	VYITXJAKZVWPRF-UHFFFAOYSA-O	298.410	3.477	30	40	CGEB	
C=CCn1c(C)nnc1SCCOc1ccc(C)cc1	47822099	GYWHXFPIYJPEBP-UHFFFAOYSA-N	289.404	3.252	30	40	CGEB	
Cc1ccc(C)c(C(=O)NCC#Cc2ccccc2)c1	12773622	CVRRJKQQQGCYLO-UHFFFAOYSA-N	263.340	3.085	30	40	CGEB	
N#Cc1ccc(NCCc2ccc(Cl)cc2)nc1	12980644	BAPVZDFXRDPFEU-UHFFFAOYSA-N	257.724	3.261	30	40	CGEB	
COc1cccc([C@@]2(CC#N)CCOC(C)(C)C2)c1	4592856	WYVKICHWSFQNMT-INIZCTEOSA-N	259.349	3.436	30	40	CGEB	
Cc1noc(C(C)C)c1C(=O)OCc1ccccc1C#N	19194906	LZDOWURSXIOBOU-UHFFFAOYSA-N	284.315	3.335	30	40	CGEB	
N#C[C@H]1CC[C@H](OC(=O)c2cccc3ncccc23)C1	97034355	YZGAAZZREQZWMC-RYUDHWBXSA-N	266.300	3.084	30	40	CGEB	
C[C@@H](c1ccc(Cl)cc1)[S@@](=O)CCCC#N	123449091	GWGBSKZHPKJGTO-MGPLVRAMSA-N	255.770	3.453	30	40	CGEB	
COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1	408593475	PSYSERKPWYZVEM-MHWRWJLKSA-N	286.287	3.154	30	40	CGEB	
CCC/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O	3026076	JQWHAZFZSADDNJ-VXLYETTFSA-N	292.342	3.202	30	40	CGEB	
C[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C#N	5693443	NUUCZVYSLLICES-GXFFZTMASA-N	259.309	3.457	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1	16706363	RTITVGCNJDHGAZ-UHFFFAOYSA-N	289.294	3.466	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@H](C#N)C2)C1	953067587	GQEGNUNUAAGSIC-WFASDCNBSA-N	264.369	3.327	30	40	CGEB	
Cc1ccc(C(=O)/C=C2/Nc3cc(C)ccc3OC2=O)cc1	100820601	NFSRPCYHXULNRI-XNTDXEJSSA-N	293.322	3.401	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3F)[C@]3(C#N)C[C@@H]1CC[C@]23C	100867232	YAILYRXPNDLNJT-BIMQEMHKSA-N	298.361	3.370	30	40	CGEB	
C=CCNc1oc(-c2ccc(Cl)cc2)nc1C#N	1792951	ABKPQYWVTSGYSD-UHFFFAOYSA-N	259.696	3.465	30	40	CGEB	
C=C(Cl)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2	28082012	ZKKBGNILIVCXQT-QMMMGPOBSA-N	297.763	3.029	30	40	CGEB	
CN(C)[C@H](CNc1cccc(F)c1C#N)c1cccs1	39978735	VWUAEBCGZYHSQR-CQSZACIVSA-N	289.379	3.474	30	40	CGEB	
CCN(CC#N)C(=O)c1cc(SC)ccc1Cl	68241593	GQFZRURSVZCGGW-UHFFFAOYSA-N	268.769	3.048	30	40	CGEB	
CCCCN1C(=O)C(C)=C(C)[C@@H]1Nc1ccc(C#N)cc1	9435014	MKCSWIMJJOTJGJ-MRXNPFEDSA-N	283.375	3.275	30	40	CGEB	
CN(C(=O)C1(C#N)CCCCC1)c1cccc([N+](=O)[O-])c1	95436563	PQMRIZGRSIXHTP-UHFFFAOYSA-N	287.319	3.032	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2cc(N)ccc2C)o1	73640361	FJXQUKDIUCQXBW-UHFFFAOYSA-N	257.289	3.180	30	40	CGEB	
N#Cc1cc(NC(=O)C(F)(F)F)ccc1N1CCCCC1	226280223	BRGNAIIWZFKWGG-UHFFFAOYSA-N	297.280	3.049	30	40	CGEB	
N#Cc1c(C2CC2)nn(Cc2cccc3ccccc23)c1N	225848530	IXQSHQKUEOWTLK-UHFFFAOYSA-N	288.354	3.416	30	40	CGEB	
Cc1ccc(COc2nn(C(C)(C)C)c(N)c2C#N)cc1C	225835593	CRORTTDOBXZALT-UHFFFAOYSA-N	298.390	3.288	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CC[C@H]2CCCC[C@H]2C1	257345376	GKXBUTVDRHQGAG-WQQMOFSASA-N	262.397	3.127	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccccc1OC(F)F	14626512	MTARIZYMVXZGRM-UHFFFAOYSA-N	294.282	3.473	30	40	CGEB	
C=CCOc1c(C(C)=O)cc2c(C)cc(=O)oc2c1C	2185672	UGLWXZIEMWKCFH-UHFFFAOYSA-N	272.300	3.177	30	40	CGEB	
O=C1/C(=C/Nc2cccnc2)Sc2ccccc21	100435988	NVVFFZQGRKIAPR-LCYFTJDESA-N	254.314	3.324	30	40	CGEB	
CCN(CC)[C@@H](CNc1ccc(C#N)cn1)c1ccccc1	20027651	KJMMZNRFUUCRIN-KRWDZBQOSA-N	294.402	3.448	30	40	CGEB	
Cc1ccc([C@H](C)NC(=O)Nc2cccc(C#N)c2)o1	40526270	WORREEDPHCQJBE-NSHDSACASA-N	269.304	3.342	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2\C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	6511510	CAKMBHTYTQDMOS-QHFVXVAJSA-N	290.279	3.091	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccccc2OCC#N)cc1	7939531	QWHBOMBKXQXUGL-DHZHZOJOSA-N	293.322	3.494	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCc2c(C)noc2C)n1	1920810	NRMOZSYQEIBJHF-UHFFFAOYSA-N	273.361	3.467	30	40	CGEB	
Oc1cccc(/C=N/NCc2ccc(Cl)cc2)c1	10118889	PZUHIMWXRRMWMW-LICLKQGHSA-N	260.724	3.169	30	40	CGEB	
CCCCc1c(C)nc(N/N=C(\C)c2ccccc2)[nH]c1=O	8742065	ADDOAKNDLHSBND-UDWIEESQSA-N	298.390	3.257	30	40	CGEB	
C=CCSc1nnc(NC(=O)C2CCCCC2)s1	3262186	KBPJUTHQOBGNAQ-UHFFFAOYSA-N	283.422	3.335	30	40	CGEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCCC3)o2)c1	8494500	ILXXWXCUABVDII-BQYQJAHWSA-N	295.342	3.325	30	40	CGEB	
CSCCC/N=C(\S)N1CCc2ccccc2C1	13636144	FAFGMQCNKUOQTF-UHFFFAOYSA-N	280.462	3.084	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1c[nH]c2ccccc12	5231488	LVHNTUWIZCTRNT-UHFFFAOYSA-N	276.295	3.397	30	40	CGEB	
COc1ccc(/N=C/c2cccc(OC)c2O)cc1	4670362	YYMVRDPHQOMSFJ-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
C=CCN(C(=O)c1ccc2cnncc2c1)c1ccccc1	408977651	JHNZIULLFFXGFT-UHFFFAOYSA-N	289.338	3.463	30	40	CGEB	
Cc1nsc(NCc2cccc3c2CCCN3)c1C#N	514850492	RQWCPPILKFDWSB-UHFFFAOYSA-N	284.388	3.293	30	40	CGEB	
Cc1cc(=O)n(Cc2ccc(C#N)cc2)c2ccccc12	32530309	NPKWIXNJDFBNJV-UHFFFAOYSA-N	274.323	3.230	30	40	CGEB	
C=CCn1c(Cc2ccc(C)cc2)ccc1C(=O)OC	226029807	YKISTURKZVWDLW-UHFFFAOYSA-N	269.344	3.360	30	40	CGEB	
Cc1cc([C@@H](OC[C@H]2CO2)C(F)(F)F)ccc1F	95095996	SGWPKHGZHGIVIQ-MWLCHTKSSA-N	264.218	3.153	30	40	CGEB	
C=CCN(Cc1ccncc1)Cc1ccc(OC)cc1	96424616	KCNHPFLAFHGKEK-UHFFFAOYSA-N	268.360	3.278	30	40	CGEB	
CC[C@H]1CCCCN1c1nn(-c2ccccc2C)nc1C#N	256046175	DHJDPKIHPPHHIV-AWEZNQCLSA-N	295.390	3.216	30	40	CGEB	
COc1ccc(C(=O)/C=C/Oc2cccc([N+](=O)[O-])c2)cc1	16216122	VEHZDFFZXRLIRF-MDZDMXLPSA-N	299.282	3.379	30	40	CGEB	
C[C@@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(C#N)cc1	26127099	GBCDJJGQSSLQPF-CQSZACIVSA-N	290.366	3.467	30	40	CGEB	
COc1ccc([C@@H](C#N)N2N=C(C)CC2(C)C)cc1OC	128162	LFOWTYBMWJIUEH-CYBMUJFWSA-N	287.363	3.129	30	40	CGEB	
Oc1c(Br)cccc1/C=N/c1nccs1	495616	KARNHZNXLNROBX-AWNIVKPZSA-N	283.150	3.362	30	40	CGEB	
C[C@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1	107999429	MPRYIWPEWKUIQG-NGPGYTDTSA-N	259.305	3.100	30	40	CGEB	
CC/N=C1\S/C(=C/c2ccccc2F)C(=O)N1CC	27530323	NALKIVDVUSFZSY-XATUQZFKSA-N	278.352	3.138	30	40	CGEB	
C=CCNc1ccc(-c2nc(CCC)no2)cc1[N+](=O)[O-]	20898019	FNTXBTUTLSPAKC-UHFFFAOYSA-N	288.307	3.195	30	40	CGEB	
Cc1ccc(N/C=C2\C(=O)Nc3ccc(C)cc3C2=O)cc1	100353036	IHNKRMGMVDDGCO-GDNBJRDFSA-N	292.338	3.434	30	40	CGEB	
O=C(CSC(c1ccccc1)c1ccccc1)NO	63110803	UZYHNABIVREYIR-UHFFFAOYSA-N	273.357	3.015	30	40	CGEB	
Cc1ccc(NC(=O)/C=N/OCc2ccccc2)cc1	6602013	VRTSPIDGOUCEKM-GZTJUZNOSA-N	268.316	3.136	30	40	CGEB	
O=C(O)c1ccccc1N/N=C\c1ccnc2ccccc12	33746082	NAYLNSUNMCXVMP-ODLFYWEKSA-N	291.310	3.379	30	40	CGEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)c2ccccc12	43922623	BNCXRCNRISEDMY-CXUHLZMHSA-N	298.371	3.293	30	40	CGEB	
N#Cc1ccc(C(=O)c2c[nH]c3ccc(F)cc23)cc1	199781428	TZGIHFDYCMCLCY-UHFFFAOYSA-N	264.259	3.410	30	40	CGEB	
COc1ccc(/C=C2/Oc3cc(OC)ccc3C2=O)cc1	489747	LNLRZAXYLVIPKL-CXUHLZMHSA-N	282.295	3.320	30	40	CGEB	
CC[C@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5734875	DHVGSDZNVSZQDV-PHAVJPBESA-N	280.284	3.337	30	40	CGEB	
COc1ccc(/C=N/O)cc1OCc1ccccc1	11895325	JQROGBWOMGLWJX-MHWRWJLKSA-N	257.289	3.082	30	40	CGEB	
Cc1ccccc1NC(=O)c1sc(N)c(C#N)c1C	16991947	WYWGRKHTMULQJM-UHFFFAOYSA-N	271.345	3.071	30	40	CGEB	
COc1cc(N/N=C/c2ccco2)nc(-c2ccccc2)n1	5320545	CSQDJBFMXAVCSP-GZTJUZNOSA-N	294.314	3.191	30	40	CGEB	
Cc1cccc(NC(=S)N/N=C/c2ccc(O)cc2)c1C	97508	RBMWGLFUYJJYFX-LICLKQGHSA-N	299.399	3.330	30	40	CGEB	
C[C@]1(CO)CCC[C@]2(C)C3=CC(=O)CCC3=CC[C@H]12	1705293	BLHCNYZWIIXDKE-BRWVUGGUSA-N	260.377	3.411	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1	345498	MIMGJSBHJUUBRQ-CPNJWEJPSA-N	296.370	3.288	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Nc1ccc(Br)cc1	100964746	OVMNLGGIWJXUBZ-LHHMSCMUSA-N	295.180	3.490	30	40	CGEB	
C=CCc1ccccc1OCc1ccc(C(=O)NCC)o1	28231277	AVOLYBHHCJJSJM-UHFFFAOYSA-N	285.343	3.337	30	40	CGEB	
N#CCSc1nn(-c2ccc(F)cc2)c(=S)s1	3448195	XMOJNBQWHJMVFL-UHFFFAOYSA-N	283.378	3.418	30	40	CGEB	
Cc1ccccc1OCCN(C)C(=O)c1ccc(C#N)cc1	12901310	NJRUOFMZOXQRFU-UHFFFAOYSA-N	294.354	3.018	30	40	CGEB	
CCn1cc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cn1	13942620	HEWUPJLZRPVHDY-IAGOWNOFSA-N	293.374	3.291	30	40	CGEB	
N#Cc1ccccc1NC(=O)CSC1CCCC1	4877631	FFTCWJWOUIFHPK-UHFFFAOYSA-N	260.362	3.173	30	40	CGEB	
C/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1	16137150	BVDRAXGQEFWCBU-GZTJUZNOSA-N	275.421	3.292	30	40	CGEB	
C=CCNc1nnc(Sc2ccccc2[N+](=O)[O-])s1	8201724	NEWNCRQIUXMWBY-UHFFFAOYSA-N	294.361	3.195	30	40	CGEB	
CS[C@@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1	97144980	CTDIVIARZHHHLS-VXGBXAGGSA-N	277.349	3.162	30	40	CGEB	
CCS[C@@H]1CCC[C@@H](NC(=O)C2(C#N)CCCC2)C1	75093915	FTUYKIULJVEFFO-CHWSQXEVSA-N	280.437	3.251	30	40	CGEB	
COCC#CCSc1nc(Cc2ccccc2)c(C)[nH]1	89547822	NNUDBMRILHPOLX-UHFFFAOYSA-N	286.400	3.051	30	40	CGEB	
C=CCn1c(SCc2nccn2C)nc2ccccc21	78384624	YTOOQHLRKOEMKW-UHFFFAOYSA-N	284.388	3.248	30	40	CGEB	
N#Cc1ccc(SCCn2cccn2)c(Cl)c1	96471247	OXFWRCDMMGEDDQ-UHFFFAOYSA-N	263.753	3.200	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC[C@H]2CCCC[C@@H]21	257345373	DUVHOKXICRQEBV-VDTHKNPJSA-N	262.397	3.270	30	40	CGEB	
Cc1ncoc1C(=O)[C@@H](C#N)c1nc2ccccc2s1	95467974	VAOWRYOQMMZEHA-SECBINFHSA-N	283.312	3.083	30	40	CGEB	
CCN(Cc1ccccn1)Cc1ccc(F)cc1C#N	89969260	IPIGIMGRQCXEDL-UHFFFAOYSA-N	269.323	3.114	30	40	CGEB	
COc1ccc(C#N)cc1OCc1ccccc1C	11993085	ABPKLINJYGBCHK-UHFFFAOYSA-N	253.301	3.454	30	40	CGEB	
Cc1cc(C)cc(C(=O)O/N=C2/C[C@H](C)N(C)C[C@H]2C)c1	16268982	SZODBIJMCWIIGC-OFXSGMSSSA-N	288.391	3.176	30	40	CGEB	
CN(Cc1ccc(Cl)s1)c1ncccc1C#N	32510051	NOLZACAHHFBAMF-UHFFFAOYSA-N	263.753	3.305	30	40	CGEB	
CN1C[C@H](c2ccccc2)[C@@]2(c3ccccc3)O[C@@H]2C1	104227486	ACZHZGMQEUJZQP-KZNAEPCWSA-N	265.356	3.010	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OCc1c(C)noc1C	23303792	WUIRNMWJQNRYLQ-UHFFFAOYSA-N	292.722	3.404	30	40	CGEB	
Cc1cc([C@H]2CCCN2CCOc2cccc(C#N)c2)on1	44975838	JTFNJUGVMMEQSU-MRXNPFEDSA-N	297.358	3.071	30	40	CGEB	
Cc1sc(-n2c(C)cc(C=O)c2C)c(C#N)c1C	4547938	BMCYQGNTIDRYRI-UHFFFAOYSA-N	258.346	3.457	30	40	CGEB	
CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1C#N	4689804	MDFSLIBSRQNEDH-UHFFFAOYSA-N	294.738	3.041	30	40	CGEB	
Cc1ccc(F)c(NC(=O)COc2ccccc2C#N)c1	7350724	UWDRUWFSAGFSHD-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
N#Cc1c(Cl)nsc1NCCCOCc1ccco1	71893868	LIVYRUHQGZZGRG-UHFFFAOYSA-N	297.767	3.280	30	40	CGEB	
CC(=O)Nc1nnc(S[C@@H](C#N)C2CCCCC2)s1	71908697	CTFIZGNTLBERFW-JTQLQIEISA-N	296.421	3.061	30	40	CGEB	
C=CCNC(=O)Nc1cc(NC(=O)CCC)ccc1Cl	95978384	JSQIXPNCCOIINK-UHFFFAOYSA-N	295.770	3.386	30	40	CGEB	
COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	77988726	JNTDJJPQBWHDGN-UHFFFAOYSA-N	264.087	3.101	30	40	CGEB	
C=CCn1nc(C)c(CNCc2cc(C)oc2C)c1C	85395735	NIBPTKAGZGSXBB-UHFFFAOYSA-N	273.380	3.186	30	40	CGEB	
C=CCN(CC1CCCCC1)C(=O)c1ccc(CN)cc1	225463599	ZRVUMINROACXQR-UHFFFAOYSA-N	286.419	3.354	30	40	CGEB	
CCOC(=O)Nc1ccc(NCc2ccccn2)cc1C#N	97235597	WMRHMBZPMNEVKQ-UHFFFAOYSA-N	296.330	3.134	30	40	CGEB	
CCN(CCCC1(C#N)CCOCC1)CC1CCC1	252506580	WBBDIEODDUWHRR-UHFFFAOYSA-N	264.413	3.209	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)c1ccncc1	69615264	RZXLCGOADOMLDV-LBPRGKRZSA-N	280.331	3.144	30	40	CGEB	
COc1ccc(C=NNc2nc3ccccc3o2)cc1OC	13151998	YRONOUXWYIBQQO-UHFFFAOYSA-N	297.314	3.291	30	40	CGEB	
N#Cc1cnc(OCC2CC(F)(F)C2)c(Cl)c1	585652773	WBSDIJYISXAAGP-UHFFFAOYSA-N	258.655	3.031	30	40	CGEB	
O=C(C1=C(O)C(O)=N[C@@H]1c1ccccc1)c1cccs1	4103632	YQTDVQYKXWIYJG-GFCCVEGCSA-N	285.324	3.454	30	40	CGEB	
C[C@@H]1CCC[C@@H](C)N1C(=O)/C=C/c1cccc(C#N)c1	103367106	VPFRYNLADYKSDL-NPUYYSGSSA-N	268.360	3.361	30	40	CGEB	
COc1cccc(O)c1C(=O)/C=C\c1ccccc1	101509353	ZGXVPIGRFJUIEA-KHPPLWFESA-N	254.285	3.297	30	40	CGEB	
CCO/C=C/C(=O)c1ccc(Br)s1	82556798	CWRAMUCVAKHEAY-AATRIKPKSA-N	261.140	3.244	30	40	CGEB	
c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1	5827881	HFVSKXYROMFJSV-LTGZKZEYSA-N	276.343	3.469	30	40	CGEB	
C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(C#N)cc1	96288912	LPBXBBGUFSWSEI-WOJGMQOQSA-N	279.299	3.093	30	40	CGEB	
Cc1c(N[C@@H](C)C(C)C)cccc1C(=O)N(C)CC#N	96446526	NMHOQCDCQKOIBX-ZDUSSCGKSA-N	273.380	3.047	30	40	CGEB	
Cc1ccc(C#N)cc1NC1CCN(C(=O)C(C)(C)C)CC1	97084896	NOTKHLYPBBPGIB-UHFFFAOYSA-N	299.418	3.316	30	40	CGEB	
Cc1cc(C(=O)O)ccc1/N=C/c1cc(C)n(C)c1C	408789538	MAFXISGGGBBFBV-RQZCQDPDSA-N	270.332	3.399	30	40	CGEB	
CC(=O)[C@](C#N)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	3844674	SOEJMSPUQCBUSS-QGZVFWFLSA-N	294.310	3.188	30	40	CGEB	biogenic
C=CCOc1cccc(NC(=O)c2ccc(N)c(C)c2)c1	216875477	MLGUNAPEZNJUQJ-UHFFFAOYSA-N	282.343	3.394	30	40	CGEB	
Cc1ccsc1/C=N\NC(=S)Nc1ccccc1	33329323	KFSVWNNWIPKEBU-ZROIWOOFSA-N	275.402	3.377	30	40	CGEB	
C#CCN1C(=O)S/C(=C\c2ccc(C(C)C)cc2)C1=O	32109735	HDRKIGHUCGCYKP-UVTDQMKNSA-N	285.368	3.480	30	40	CGEB	
Cc1cc(C)n([C@H](C)C(=O)N(CCC#N)c2ccccc2)n1	78999884	BSPLOXUZNKOREX-OAHLLOKOSA-N	296.374	3.008	30	40	CGEB	
N#CCCCOc1ccc(Br)c(F)c1	83576627	CKNCCFKXBVIPHG-UHFFFAOYSA-N	258.090	3.271	30	40	CGEB	
C/C(=N/O)[C@H]1C[C@H]1c1ccc(Br)cc1	575424339	ZHUWGGKUMBVZOK-DFCPDCAHSA-N	254.127	3.403	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N/C[C@H]1CCCO1	100039988	YDNZNCPBDSCZFD-VVBXCHJUSA-N	255.317	3.143	30	40	CGEB	
C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1	12406509	SQBWYGZDSUBEPK-NTEUORMPSA-N	290.300	3.237	30	40	CGEB	
S=C(N/N=C\c1ccccn1)SCc1ccccc1	5493447	VLFMYRBJDHAVEJ-YBEGLDIGSA-N	287.413	3.223	30	40	CGEB	
CN(C)/C=C/C(=O)/C=C/c1c(F)cccc1Cl	159571	IBHIVQJKOJIYEH-BLHCBFLLSA-N	253.704	3.137	30	40	CGEB	
C/C(=N\O)C(C)(C)N(O)C(=O)Nc1ccc(Cl)cc1	5363800	PYYIPSVPGISTKX-OVCLIPMQSA-N	285.731	3.192	30	40	CGEB	
Cc1cccc(O)c1/N=C/c1cc([N+](=O)[O-])ccc1O	224238	LZIGTWYPQQPBJB-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
Cc1ccc(C(=O)/C=C2/Nc3ccccc3NC2=O)c(C)c1	102920745	DPEUZSMQOMEABG-MHWRWJLKSA-N	292.338	3.434	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(F)cc1)c1ccco1	506904	IQBBPFRKRLWGRA-HIFRSBDPSA-N	287.290	3.253	30	40	CGEB	
COC(=O)[C@](C)(/N=C\c1ccccc1)c1ccccc1	104309639	TXWAZSTVJZXZAH-GFWHJHDHSA-N	267.328	3.194	30	40	CGEB	
N#Cc1cccnc1N1CCC(COc2ccccc2)CC1	54981397	BITQURAOAMFZSH-UHFFFAOYSA-N	293.370	3.249	30	40	CGEB	
N#C/C(=N\Nc1ccccc1F)c1nc2ccccc2[nH]1	108242794	BJDISODLKZTAED-KGENOOAVSA-N	279.278	3.042	30	40	CGEB	
C=CCNC1=NC=N[C@H]2SC=C(c3ccc(C)cc3)[C@@H]12	57369712	FAYUDHDBTHDCNQ-HOCLYGCPSA-N	283.400	3.241	30	40	CGEB	
CCO/N=C1\C(O)=Nc2c(Cl)cc(Cl)cc21	21902639	UDUZYWIGTCGCFH-UHFFFAOYSA-N	259.092	3.336	30	40	CGEB	
C[C@H]1CCCC/C1=N\NC(=S)NCCc1ccccc1	17918229	DDFOTAVFXPUTFW-BWVAZPDUSA-N	289.448	3.259	30	40	CGEB	
C=CCn1c(C)nnc1SCc1ccccc1C	13989943	LKQGBACVFWQWSW-UHFFFAOYSA-N	259.378	3.373	30	40	CGEB	
COc1ccc(CN(C)Cc2ccc(C#N)cc2)cc1F	14109061	HNZCIDRQRWHLFI-UHFFFAOYSA-N	284.334	3.338	30	40	CGEB	
CCn1c2ccccc2c2nnc(S[C@@H](C)C#N)nc21	5490663	PMQZTSPEJPQUAE-VIFPVBQESA-N	283.360	3.004	30	40	CGEB	
Cn1c([C@@H](C#N)C(=O)Cc2cccs2)nc2ccccc21	95351472	KWHMTOOYNUOZDQ-LBPRGKRZSA-N	295.367	3.054	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2)c1	49896062	DPFVCAYRDSTDOO-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
Cc1ccc(C(=O)COc2ccc(C#N)cc2)cc1[N+](=O)[O-]	5868239	DDVQTYFLSLRTQN-UHFFFAOYSA-N	296.282	3.037	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccc(F)c(F)c1	12926731	HZZQSYFNXBVTNJ-VIFPVBQESA-N	259.259	3.405	30	40	CGEB	
COc1ccc(/C=N/OCc2ccccc2C#N)cc1OC	15553152	MIFXKKUXFDCAPU-YBFXNURJSA-N	296.326	3.126	30	40	CGEB	
COc1ccc(/C=C2\CC[C@@](C)(CN(C)C)C2=O)cc1	17198809	WATIVQPOQIUXNJ-WKOYGUFESA-N	273.376	3.009	30	40	CGEB	
COc1cc(CC#N)cc(Cl)c1OCC(F)(F)F	40549352	DLTQTRXIHHVKSU-UHFFFAOYSA-N	279.645	3.356	30	40	CGEB	in-vitro
COc1ccc2c(c1)CC[C@H]1C[C@@H]3C[C@]21C=CC3=O	1623884	HRAZJQXLQHNKKI-IGCXYCKISA-N	254.329	3.044	30	40	CGEB	
CCOP(=O)(OCC)O/N=C(/C#N)c1ccccc1	2018992	LSUIQEGRPQBHDW-OWBHPGMISA-N	282.236	3.112	30	40	CGEB	
CC[C@H]1CCCCN1C(=O)NCc1ccc(C#N)cc1	46048351	DGBHULSAEADEOO-HNNXBMFYSA-N	271.364	3.032	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2ccc(OC)c(OC)c2)cc1	494057	GOUWZMJLUXAHAT-WOJGMQOQSA-N	299.326	3.241	30	40	CGEB	
COc1ccc(CN/N=C/c2ccccc2C)cc1OC	20196273	GIBIQOBHJADQEZ-XDHOZWIPSA-N	284.359	3.136	30	40	CGEB	
COC(=O)Nc1ccc(OCc2ccccc2C#N)cc1	54248082	PGCXIGODMFFHJU-UHFFFAOYSA-N	282.299	3.316	30	40	CGEB	
CC(C)OC(=O)c1cn(CCC#N)nc1-c1ccccc1	5000327	XTYVCJJMEXEHKX-UHFFFAOYSA-N	283.331	3.029	30	40	CGEB	
N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12	4585197	ASPPEPBAQYYVSC-UHFFFAOYSA-N	295.729	3.278	30	40	CGEB	
C[C@@H]1CCC[C@](C#N)(NC(=O)Cc2ccc(F)cc2F)C1	87368277	PRCSAULHPPTWRQ-BZNIZROVSA-N	292.329	3.096	30	40	CGEB	
CCc1ccc(C/C(O)=N/S(=O)(=O)C2CCCC2)cc1	97141044	OTGDXZHSVSMZIA-UHFFFAOYSA-N	295.404	3.020	30	40	CGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1C[C@@H]1C1CC1	89632274	KQNXFYCENBIQSO-SJORKVTESA-N	267.372	3.003	30	40	CGEB	
CN(C)c1ccc(/C=N\NC(=S)Nc2ccccc2)cc1	33285225	HBLLYJOWYYMLSE-ATVHPVEESA-N	298.415	3.073	30	40	CGEB	
C[C@H]1CCCC[C@H]1NC(=O)/C=C/c1cccc(C#N)c1	31489489	KRMOOIDCBJKBSX-SSBZQZJYSA-N	268.360	3.266	30	40	CGEB	
Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC(C#N)CC1)[C@H](C)C2	96003560	MKNOZLGQNQOJQM-DYVFJYSZSA-N	297.402	3.174	30	40	CGEB	
COc1ccc(N[C@H](C)c2ccc(C#N)s2)cn1	97104543	WLSLXYUNHWBKGB-SECBINFHSA-N	259.334	3.196	30	40	CGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631927	QYMIFXMURDXJMY-GUYCJALGSA-N	276.376	3.243	30	40	CGEB	
N#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1	65775	AYQAFJSIDQJECR-RIYZIHGNSA-N	257.274	3.279	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2[nH]1)c1ccccc1	16661216	ZFLRKIYBKAPAAQ-WQRHYEAKSA-N	250.305	3.399	30	40	CGEB	
CSc1ccccc1NCC(=O)Nc1cccc(C#N)c1	28663625	UGMKVVBJWGIUCP-UHFFFAOYSA-N	297.383	3.331	30	40	CGEB	
C=CCSc1nc2ccccc2c(=O)n1Cc1ccco1	1572781	ZCDLHLFXGSSDLO-UHFFFAOYSA-N	298.367	3.316	30	40	CGEB	in-vitro
COCc1cc(C)nc(NN=C2CCCCC2)c1C#N	6961387	RZMXZGHFYUNPPA-UHFFFAOYSA-N	272.352	3.140	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1Nc1ccc(Cl)cc1	100950464	QWPSSFODOYNRHA-AOTFOBQLSA-N	250.729	3.381	30	40	CGEB	
COc1ccnc(NCc2ccc(Cl)cc2)c1C#N	1386072	HEIZQPUDKJHMJB-UHFFFAOYSA-N	273.723	3.227	30	40	CGEB	
CCCCc1c(C)nc2nc(S[C@H](C)C#N)nn2c1C	48342446	PUQMVFYRXOZNOT-SECBINFHSA-N	289.408	3.088	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1	12906133	DDBZSSBHONFHQM-UHFFFAOYSA-N	277.327	3.148	30	40	CGEB	
COc1ccc(/C=N/c2[nH]c(C)c(C)c2C#N)cc1	4015326	CKJXBJKPLBAPHM-RQZCQDPDSA-N	253.305	3.262	30	40	CGEB	
COc1ccc(Cl)cc1CN(C)c1ncccc1C#N	14078137	UMAFVRRDTPQRIJ-UHFFFAOYSA-N	287.750	3.252	30	40	CGEB	
N#Cc1ncoc1N1CCC(Cc2ccccc2)CC1	96346007	PSHVLDXPHFMVOJ-UHFFFAOYSA-N	267.332	3.005	30	40	CGEB	
Cn1cc(-c2csc(Nc3ccc(C#N)cc3)n2)cn1	84318790	JSFLBSNRKLFINQ-UHFFFAOYSA-N	281.344	3.159	30	40	CGEB	
CCn1c(-c2c(C)noc2C)nc2cc(C#N)ccc21	95442617	ICFWDMHWSFTUJB-UHFFFAOYSA-N	266.304	3.200	30	40	CGEB	
Cc1cc(C#N)cc(NC(=O)c2ccc(Cl)cc2F)n1	1526860810	UJVJJIJYNHSGMM-UHFFFAOYSA-N	289.697	3.307	30	40	CGEB	
CCc1cc(C)n(Cc2ccccc2C(=O)OC)c1C#N	78405303	JOSLCCOBZLSVLK-UHFFFAOYSA-N	282.343	3.066	30	40	CGEB	
COc1ccc(N/N=C2/C=C(c3ccccc3)OC2=O)cc1	220349473	WJHDHBDYMAFIAN-CYVLTUHYSA-N	294.310	3.061	30	40	CGEB	
COc1ccc(Cn2ncc3c(Cl)c(C#N)cnc32)cc1	953041329	SICDSTCNRHPPKQ-UHFFFAOYSA-N	298.733	3.013	30	40	CGEB	
C=CCN1C(=O)/C(=C\c2cccc(C)c2)SC1=S	1207344	TZDCVIDWVQENJF-FMIVXFBMSA-N	275.398	3.382	30	40	CGEB	
COc1ccc(OC)c(/C=N/c2ccc(C(=O)O)cc2)c1	4340101	CIPNGNZCCDKOOL-LICLKQGHSA-N	285.299	3.153	30	40	CGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	16309973	VNQOCSMJMQNQSQ-UHFFFAOYSA-N	287.384	3.376	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)c1ccc(C(C)C)cc1	42296017	LDLJVZOOQFWZNR-ZDUSSCGKSA-N	258.365	3.432	30	40	CGEB	
Cc1cc(C)c(/N=C/c2ccc(OCC(N)=O)cc2)c(C)c1	100384212	UCHRTYNLRCIVMO-KEBDBYFISA-N	296.370	3.227	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccc(COc2ccc(F)cc2)o1	24716890	GLAHEGIRGVUKBA-SNVBAGLBSA-N	289.262	3.067	30	40	CGEB	
CN(C)CC#CC[C@](O)(c1ccccc1)C1CCCC1	1821192	VGBUONASMZMEIK-SFHVURJKSA-N	271.404	3.020	30	40	CGEB	
C=C(C)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2	12664615	CGNNUPJWGODUQJ-UHFFFAOYSA-N	272.348	3.068	30	40	CGEB	biogenic
N#Cc1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)c1	27867915	MEZXRTJSQQINRB-STQMWFEESA-N	296.292	3.409	30	40	CGEB	
N#Cc1ccsc1NC(=O)[C@@H]1Cc2ccccc2S1	48260317	GFVHJXDZUVSLGV-LBPRGKRZSA-N	286.381	3.275	30	40	CGEB	
C=CCNC(=O)/C=C/c1ccc(OCC(C)C)c(OC)c1	8316704	JULXGLQWMNJKDK-VQHVLOKHSA-N	289.375	3.045	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@@H]1c1ccc2c(c1)OCO2	69557682	YRASEKYUQKMVFO-CQSZACIVSA-N	293.326	3.023	30	40	CGEB	
CCn1nccc1C(=O)/C=C/c1ccccc1OC(F)F	6490117	CGTPIPQGSAVKJH-BQYQJAHWSA-N	292.285	3.401	30	40	CGEB	
CC(C)CCc1nnc(NCc2ccc(C#N)cc2)o1	95990073	LUZQZBAVRGMVDY-UHFFFAOYSA-N	270.336	3.142	30	40	CGEB	
COc1cc(/C=N/c2ccccc2)ccc1O[C@@H](C)C(=O)O	409017194	FFCARKPXCYMFQR-HWQJWEFDSA-N	299.326	3.298	30	40	CGEB	
C[C@H](CNC(=O)C1(C#N)CCCC1)c1ccsc1	73372031	QWVIITPNBRLFOR-LLVKDONJSA-N	262.378	3.052	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	3900015	VVTIIOZTCXSWKR-XCVCLJGOSA-N	298.254	3.399	30	40	CGEB	
Cc1cccc(NC(=S)N/N=C/c2ccccc2)c1	27908	ZXGZWDPZUQIJNM-LFIBNONCSA-N	269.373	3.316	30	40	CGEB	
Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2	20438159	DXWJCQUICVAIDC-UHFFFAOYSA-N	297.358	3.318	30	40	CGEB	
C=C1[C@@H]2Oc3ccccc3[C@H]1N(c1ccccc1)O2	1617500	RISQKOIRISDKFS-JKSUJKDBSA-N	251.285	3.454	30	40	CGEB	
CN(C)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)C2=O	20624392	PVDKSIRMHFOVCC-YBEGLDIGSA-N	295.338	3.070	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(OC)c(C)c(OC)c2)c1	32900723	JQEUTVMBUCHHQM-UHFFFAOYSA-N	295.338	3.246	30	40	CGEB	
Cc1c(C(=O)/N=C/N(C)C)sc(C#N)c1-c1ccccc1	100256232	YZZTULFMTCOHDQ-VCHYOVAHSA-N	297.383	3.325	30	40	CGEB	
COc1ccc(Br)cc1/C=N/N1CCCCC1	3245659	FZHMVBWGUXHTHM-XNTDXEJSSA-N	297.196	3.278	30	40	CGEB	
N#Cc1c(CN2CCc3ccccc3C2)cn2ccccc12	12923825	OGHTYLGZDUUTDC-UHFFFAOYSA-N	287.366	3.369	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1cccc(F)c1	13013271	XFKMOSUGMXQMID-LLVKDONJSA-N	285.274	3.070	30	40	CGEB	
N#Cc1c(NC(=O)C(F)(F)F)sc2c1CCCCC2	4837437	OJBFEJPFDPPTIL-UHFFFAOYSA-N	288.294	3.389	30	40	CGEB	
N#CCCN(CCC#N)Cc1c(O)ccc2ccccc12	28774202	SNOGRGOFZKIKHI-UHFFFAOYSA-N	279.343	3.175	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1	24986649	BHWZRBQFNBKEAV-OLZOCXBDSA-N	296.292	3.409	30	40	CGEB	
Cc1c(C#N)c(=O)oc2c(Cl)cc(Cl)cc12	58017	PCFNJZOBKIHBBA-UHFFFAOYSA-N	254.072	3.280	30	40	CGEB	biogenic
N#Cc1cc(N)c(Cl)n1Cc1ccc(Cl)cc1	225890221	RGHJMQGGFYGVAI-UHFFFAOYSA-N	266.131	3.297	30	40	CGEB	
Cn1cc(NC2CCC(C#N)(c3ccccc3)CC2)cn1	96492690	PSOHKPNRRJDLSF-UHFFFAOYSA-N	280.375	3.236	30	40	CGEB	
C=C(C)C(=O)OCC(C)(C)[C@H](OC(=O)C(=C)C)C(C)C	5761326	TVGGFVNRRGKACD-CYBMUJFWSA-N	282.380	3.276	30	40	CGEB	
N#CC1CCN(C(=O)CCc2ccc(F)c(Cl)c2)CC1	1888918190	YFIKTRCTLRNPKZ-UHFFFAOYSA-N	294.757	3.174	30	40	CGEB	
COc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1	240432	OJNVQVXKXBOSSW-HZPDHXFCSA-N	254.285	3.018	30	40	CGEB	
N#Cc1ccc(C(=O)c2ccc(CN3CC=CC3)cc2)cc1	2514887	RAHZNVJFHHFGFF-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
C[C@H](NC[C@@](C)(O)c1ccccc1)c1ccc(C#N)cc1	52097891	FDXWTFFSNQIAIE-KBXCAEBGSA-N	280.371	3.117	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)c(F)c1	24040101	JGGBJCJDLGADKI-JTQLQIEISA-N	286.281	3.327	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1	47380262	UGVUSFKCBNDVKF-JXMROGBWSA-N	270.332	3.023	30	40	CGEB	
N#Cc1ccc(COc2ccccc2[N+](=O)[O-])cc1	3382216	AIRNIRYHMZLHOW-UHFFFAOYSA-N	254.245	3.045	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/n2cnnc2)cc1)c1ccccc1	4614446	GXVBMGOHZDTUKM-XLTHYULKSA-N	292.342	3.300	30	40	CGEB	
C=CCN(CC=C)C(=O)[C@@H](C)Oc1cccc(Cl)c1	5528675	UWPYNKQGFCYRFT-GFCCVEGCSA-N	279.767	3.308	30	40	CGEB	
CN(C)CC/N=C(\S)Nc1ccc(Cl)cc1Cl	8774382	ZCDSHLRKDZTOGW-UHFFFAOYSA-N	292.235	3.253	30	40	CGEB	
Cc1ccc2nc(O)c(/C=N/NCc3ccccc3)cc2c1	9292122	DNUZQCBAMAQRFN-UDWIEESQSA-N	291.354	3.373	30	40	CGEB	
Cc1oc(/N=C/c2ccccc2OCC#N)c(C#N)c1C	409078206	IAFSRXMTZUKBMM-VXLYETTFSA-N	279.299	3.421	30	40	CGEB	
N#CCN[C@@H](c1cccc(C(F)(F)F)c1)C1CC1	95987514	AUOHHYSIQAHPBN-GFCCVEGCSA-N	254.255	3.270	30	40	CGEB	
COc1cc(N2CCOCC2)ccc1/C=N/c1ccccc1	409246668	ABVIAWMCURUMFM-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
C=CCOc1c(Cl)cc(/C=N/OC(C)=O)cc1Cl	36612284	CAIFIXLHXDAOGK-VIZOYTHASA-N	288.130	3.455	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@@H]2CCOc3ccccc32)c1	43982994	QUDSUWJBNMJVEH-MRXNPFEDSA-N	292.338	3.313	30	40	CGEB	
Fc1cc(F)c([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1F	95096124	UHEHNPACSPNMFB-GPXNAGAYSA-N	286.171	3.123	30	40	CGEB	
N#Cc1ccsc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	106521329	PSTYZTRFYCGJLH-JBLDHEPKSA-N	260.362	3.385	30	40	CGEB	
O=C(c1cccc(OC(F)(F)F)c1F)C(F)(F)F	310988275	SDDORQBSFNTETJ-UHFFFAOYSA-N	276.107	3.469	30	40	CGEB	
N#C[C@H](/C=C/c1ccccc1)Nc1ccccc1CO	1578833	BRAZGJXSZBRPBE-OFAQMXQXSA-N	264.328	3.196	30	40	CGEB	
CCc1cc(N2CCC(C#N)(c3ccccc3)CC2)ncn1	1888904254	KQABIVUYKSQPSZ-UHFFFAOYSA-N	292.386	3.101	30	40	CGEB	
CSC(=CC(=O)c1ccc([N+](=O)[O-])cc1)SC	227148	ZRMKIXVMEJWMDA-UHFFFAOYSA-N	269.347	3.345	30	40	CGEB	
N#Cc1ccc(OCC(=O)NCCCC2CCCC2)cc1	29179940	IPKXJZCMZUASMJ-UHFFFAOYSA-N	286.375	3.024	30	40	CGEB	
CCOc1ccc(Br)cc1/C=C/C(C)=O	1596913	VNTKDJGNCQRKNC-SNAWJCMRSA-N	269.138	3.450	30	40	CGEB	
C(=N/C[C@@H]1OCCc2ccccc21)\c1ccccc1	431928	UIVPYFZVWXGRQI-BOFQVRIASA-N	251.329	3.420	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccncc1	43776856	POMNMBWSXNRPAC-RQZCQDPDSA-N	289.722	3.269	30	40	CGEB	
Cc1ccc(-n2ccnc2S[C@H](C)C#N)cc1C	10271163	OJIQGPHFAZTQIG-GFCCVEGCSA-N	257.362	3.493	30	40	CGEB	
CC1(C)CC(N2CCOCC2)=C/C(=N/Nc2ccccc2)C1	13301794	PDZTWEDAZFXZCT-SILNSSARSA-N	299.418	3.491	30	40	CGEB	
CCCC/N=C(/S)Nc1cc([N+](=O)[O-])ccc1C	8687631	RANWSHRFPOVPDT-UHFFFAOYSA-N	267.354	3.401	30	40	CGEB	
N#CC1(NC(=O)Cc2c[nH]c3cc(F)ccc23)CCCCC1	71792347	YINVECNCWPJLHM-UHFFFAOYSA-N	299.349	3.192	30	40	CGEB	
C#CC[C@H](OC(=O)c1ccsc1)c1ccccn1	71905050	CIXVJADNFXOLIB-ZDUSSCGKSA-N	257.314	3.065	30	40	CGEB	
CN(C(=O)c1scnc1C1CC1)c1ccccc1C#N	95444860	LMWSWBBXMSYUTF-UHFFFAOYSA-N	283.356	3.169	30	40	CGEB	
N#CCCCCN[C@@H]1CCO[C@H]1c1ccc(Cl)cc1	192064445	JAOIRVKWUHAWEU-CABCVRRESA-N	278.783	3.453	30	40	CGEB	
Cc1ncc(CSc2nnc(C)c(C)c2C#N)s1	97237188	QEECZRQMDNVLQZ-UHFFFAOYSA-N	276.390	3.022	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1	96901046	PLLHHFLQNCPMER-LZYBPNLTSA-N	251.289	3.328	30	40	CGEB	
O=[S@@](/N=C/c1ccccc1)c1ccc(Cl)cc1	17062352	MKVXSMXZWFZBKO-OBHPCNEJSA-N	263.749	3.482	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCCCO2)c1ccccc1O	33376550	CZBXCNIZJYDXHG-VURMDHGXSA-N	296.322	3.450	30	40	CGEB	
COc1c(F)cc(F)cc1C(=O)C(F)(F)C(F)(F)F	575242918	XYQHJGHFNLVTHA-UHFFFAOYSA-N	290.134	3.354	30	40	CGEB	
COc1ccc([C@@H](C#N)N2N=C(C)CC2(C)C)cc1	129766	OLHVVELHLNIYFC-CQSZACIVSA-N	257.337	3.120	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccco1)C2	100261550	GBUMTCKNBACGGE-WBMJQRKESA-N	259.349	3.278	30	40	CGEB	
CN1CCN(c2ccc(C#N)cc2F)Cc2ccccc21	68917813	CQELPQWMAPQKDD-UHFFFAOYSA-N	281.334	3.154	30	40	CGEB	
C[C@H](C#N)Sc1ncnc2sc3c(c12)CCC3	3485924	JBSDUXRWBDYOGT-SSDOTTSWSA-N	261.375	3.184	30	40	CGEB	
CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N	5163341	PZUMUFDOVFAONE-MDZDMXLPSA-N	296.374	3.080	30	40	CGEB	
CN(C)/N=C/c1ccc(OCc2ccccc2)cc1	4685353	MEZMBHOPFJVHNP-SFQUDFHCSA-N	254.333	3.161	30	40	CGEB	
N#C[C@@H](c1ccc(O)nn1)c1ccc(Cl)cc1Cl	8925758	PGHMALBLBLGLAF-SECBINFHSA-N	280.114	3.144	30	40	CGEB	
C=CCNC(=O)Nc1c(C)c(C2CC2)nn1-c1ccccc1	71909977	YFFZJYXCZRKHEW-UHFFFAOYSA-N	296.374	3.366	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccc(O)cc2)c1	97101082	QEVQSZWJDLYLMW-UHFFFAOYSA-N	252.273	3.018	30	40	CGEB	
CC(C)c1noc([C@@H](C)Oc2ccc(C#N)cc2)n1	75147225	DNPZKHKUTJPNQD-SNVBAGLBSA-N	257.293	3.205	30	40	CGEB	
N#CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O	32594548	FQZXPEBJATZKCU-VEJZVKIUSA-N	284.340	3.193	30	40	CGEB	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	238756169	IBAPEFNPPOLKAU-INWMFGNUSA-N	262.349	3.057	30	40	CGEB	biogenic,in-vitro
CCO[C@@H](C)OCC#Cc1ccc(Cl)cc1C	95633414	RCTBFXMUNZYOMU-GFCCVEGCSA-N	252.741	3.399	30	40	CGEB	
CC1(C)[C@H]2C[C@](C)(NCc3ccccc3)/C(=N\O)C[C@H]21	16948541	ATJXSBVUUDVVKY-ZOEXJRFPSA-N	272.392	3.431	30	40	CGEB	
N#Cc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2	13946008	FFHXRHIUAGJUJW-UHFFFAOYSA-N	299.713	3.214	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@]23C	100620184	YHAUHMFUJLMLCC-OWLYRPNTSA-N	280.371	3.231	30	40	CGEB	
C#Cc1cc(F)c(NC(=O)CCC(C)C)c(F)c1	89821128	JCWLYNPTIIUIRV-UHFFFAOYSA-N	251.276	3.321	30	40	CGEB	
CC(C)(C)CC(=O)[C@H](C#N)C(=O)Nc1ccccc1Cl	103504435	YKRBXHYEGYTIDD-JTQLQIEISA-N	292.766	3.424	30	40	CGEB	
CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccccn1	63777141	YHFSIIQLPQHQBJ-UHFFFAOYSA-N	294.358	3.396	30	40	CGEB	
CC[C@H](CC(=O)NC1(C#N)CCC1)c1ccccc1	69873940	UJMVMZPJXDHTMX-CYBMUJFWSA-N	256.349	3.133	30	40	CGEB	
COC(=O)Nc1sc2c(c1C#N)CCCCC2	5526232	NDDUMFPYRZDPBD-UHFFFAOYSA-N	250.323	3.067	30	40	CGEB	
C=CCN(CC=C)C(=O)COc1ccc(Cl)cc1C	5535366	JYNUDPBRLNGBEL-UHFFFAOYSA-N	279.767	3.228	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(Cc1csc(C)n1)C2	96214851	BINIOJOJTXIIAK-MRXNPFEDSA-N	291.464	3.068	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2nc3ccccc3[nH]2)nc1	96466140	PQDLCBMXGWWYLL-HNNXBMFYSA-N	289.342	3.171	30	40	CGEB	
N#Cc1cccc(NC(=O)CCc2cccs2)c1	12699282	ODOVOXDEWWZLMP-UHFFFAOYSA-N	256.330	3.191	30	40	CGEB	
C=CCCC(=O)NC[C@](C)(OC)c1cccc(Cl)c1	96392289	LZJULLVMXYZZNL-HNNXBMFYSA-N	281.783	3.284	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1	5070749	XABWWSSKDGCSHG-VCHYOVAHSA-N	295.302	3.307	30	40	CGEB	
C[C@@]1(CO)CCC[C@@]2(C)C3=CC(=O)CCC3=CC[C@H]12	5004464	BLHCNYZWIIXDKE-IKGGRYGDSA-N	260.377	3.411	30	40	CGEB	
CC(C)(C)C1=C[C@H]2CN=N[C@]2(C(C)(C)C)C(=O)[C@@]12CO2	5481395	OZXNBXFXQYOLPI-JQAFLVLXSA-N	276.380	3.178	30	40	CGEB	
O/N=C(\Cc1ccccc1)c1cc(Cl)ccc1O	16477854	SRCSSTDYVRQIBQ-DTQAZKPQSA-N	261.708	3.467	30	40	CGEB	
CC(=O)Nc1ccc(N/C=C2\CCCCCC2=O)cc1	6186246	FECANSXSHWIRFQ-ACCUITESSA-N	272.348	3.474	30	40	CGEB	
CC(C)(C)OC(=O)N1CCCC12CCC(C#N)CC2	953067598	JVENRMFDIDGNBX-UHFFFAOYSA-N	264.369	3.470	30	40	CGEB	
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCC2	180749	UKENMJDIHMOPFY-UHFFFAOYSA-N	262.378	3.483	30	40	CGEB	
C=CCSc1nnc(-c2ccc(OC)cc2)n1CC=C	4356738	YVVRGDAMXCROSD-UHFFFAOYSA-N	287.388	3.418	30	40	CGEB	
CC(C)(O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1	1857793761	IQWRSDMDYXRODP-UHFFFAOYSA-N	266.190	3.259	30	40	CGEB	
O=S(=O)(/N=C\c1ccccc1)c1ccc(Cl)cc1	104183057	PAYKCNXNNVFOJV-GDNBJRDFSA-N	279.748	3.148	30	40	CGEB	
Oc1ccccc1/C=N/C1=NN(c2ccccc2)CC1	509953	LYRBGXFUTKNNMW-SFQUDFHCSA-N	265.316	3.035	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	1449245	OPMTXKVOUUSQSA-FLIBITNWSA-N	279.361	3.213	30	40	CGEB	
CC1=CC(=O)/C(=C(\C)Nc2cc(C)c(C)cc2C)C(=O)O1	104163191	SPJVGHFSLLDATM-SSZFMOIBSA-N	285.343	3.327	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3F)[C@]3(C#N)C[C@@H]1CC[C@@]23C	100867234	YAILYRXPNDLNJT-JUKXBJQTSA-N	298.361	3.370	30	40	CGEB	
Cc1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1	26688716	JRVWKPCNSDRHKJ-UHFFFAOYSA-N	281.359	3.314	30	40	CGEB	
N#CCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	12505310	CKYRQJRRSLNKEI-UHFFFAOYSA-N	277.283	3.347	30	40	CGEB	
N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)F)cc1	95094072	YIAVAUHEUDUVQG-UHFFFAOYSA-N	283.171	3.473	30	40	CGEB	
O=[N+]([O-])c1cc(O)c(/N=C/c2ccco2)cc1Cl	4979003	CAABXUHKHKAYQV-AWNIVKPZSA-N	266.640	3.297	30	40	CGEB	
N#C[C@H](C(=O)C1CCCC1)c1ccc(C(F)(F)F)cn1	41555407	USFMBINSSQAUMN-NSHDSACASA-N	282.265	3.467	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccccc1O	105498862	KQCBWGOEINFAPB-VCHYOVAHSA-N	266.304	3.105	30	40	CGEB	
Cn1cccc1[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1	58342791	INAZVEQZYYRFOQ-INIZCTEOSA-N	294.358	3.266	30	40	CGEB	
CCCCN1CCC(C#N)(Nc2ccccc2)CC1	2334701	UATXYMQIUKCAHT-UHFFFAOYSA-N	257.381	3.257	30	40	CGEB	
N#Cc1ccccc1/C=C/C(=O)N1CCc2sccc2C1	10924664	KFHVFLKZUGHQKT-AATRIKPKSA-N	294.379	3.218	30	40	CGEB	
C=CCN/C(S)=N/N=C\c1c(Cl)cccc1Cl	5181912	LJGGLEVLUJQHMF-CHHVJCJISA-N	288.203	3.389	30	40	CGEB	
CN(C)/C=C(/C(=O)c1ccccc1)c1nc2ccccc2[nH]1	6589200	RETANWRARZAUNH-OWBHPGMISA-N	291.354	3.348	30	40	CGEB	
C=CCN(Cc1cccc(NC(C)=O)c1)CC(F)(F)F	79027969	PIMMPTKZQHSDTE-UHFFFAOYSA-N	286.297	3.195	30	40	CGEB	
C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	224661794	QMHBQDCVXHQANK-UHFFFAOYSA-N	287.384	3.376	30	40	CGEB	
Cc1ccc(Cl)cc1-c1ccc(/C=C/C(=O)NO)o1	226290652	XPNGFZJDHNUACZ-FNORWQNLSA-N	277.707	3.427	30	40	CGEB	
C=C(Br)CSCC(=O)Nc1ccccc1	225690742	QATAGOIXHZYCOH-UHFFFAOYSA-N	286.194	3.267	30	40	CGEB	
COc1cc(C=NCc2ccccc2)cc(OC)c1O	2049246200	UPLWOTBZXABMGY-UHFFFAOYSA-N	271.316	3.029	30	40	CGEB	
CCN(CC#CC1(O)CCCCC1)c1ccccc1	32731	HKLLJTUEMYOGOA-UHFFFAOYSA-N	257.377	3.212	30	40	CGEB	
O=[S@@](/N=C\c1ccccc1)c1ccc(Cl)cc1	104191010	MKVXSMXZWFZBKO-MJSCBBHESA-N	263.749	3.482	30	40	CGEB	
CCCCCCC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O	2475761	ZQFYAFXFNLCOTE-CQSZACIVSA-N	299.440	3.066	30	40	CGEB	
N#Cc1cccc(CNC[C@@H](c2ccco2)N2CCCC2)c1	48301140	RUQOWIBDQHXJDH-KRWDZBQOSA-N	295.386	3.078	30	40	CGEB	
CNc1nc2c(s1)[C@@H](c1ccc(C#N)cc1)CC(O)=N2	49546210	PFIOETKKRVOXRS-SNVBAGLBSA-N	284.344	3.180	30	40	CGEB	
CCOC(=O)Nc1ccc(Nc2ncccc2C#N)cc1	84794434	YFRUZBKJUSOTOF-UHFFFAOYSA-N	282.303	3.265	30	40	CGEB	
CC#CCCNC(=O)c1cccc2c3c([nH]c12)CCCC3	95467364	MNTPLAYSCWQBAW-UHFFFAOYSA-N	280.371	3.190	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCc2ccco2)c1	63790956	FIHWFVAIPMZTJR-UHFFFAOYSA-N	288.372	3.331	30	40	CGEB	
N#Cc1ccc(OCc2cccc(Cl)c2)c(N)c1	42410785	SVTQBVXWBONWDI-UHFFFAOYSA-N	258.708	3.373	30	40	CGEB	
Cc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)ccc1F	95095994	SGWPKHGZHGIVIQ-GXSJLCMTSA-N	264.218	3.153	30	40	CGEB	
C[C@@]1(c2ccccc2)/C(=N/O)C(=O)c2ccccc21	255189683	RKSRBVSHENAEAH-UYTDBDHRSA-N	251.285	3.019	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(OC)c(F)c1	95632199	IQTIOLBEQNKBAD-BLLLJJGKSA-N	264.340	3.373	30	40	CGEB	
Cc1cc(CN2CCC(C#N)(c3ccccc3)CC2)no1	1206818168	KZUHQUHLIDBTPA-UHFFFAOYSA-N	281.359	3.040	30	40	CGEB	
C/N=C1/S/C(=C/c2ccc(OC(C)C)cc2)C(=O)N1C	6049754	XZNNEQXHTSIFEE-YOXRYGNQSA-N	290.388	3.006	30	40	CGEB	
N#CCCN(CCC#N)c1cccc(Br)c1	41431792	WBDMSNMKZUYZKJ-UHFFFAOYSA-N	278.153	3.083	30	40	CGEB	
N#Cc1ccc(Cn2cc(C(=O)O)c3ccccc32)cc1	20074572	FROFUUXRWOHDAG-UHFFFAOYSA-N	276.295	3.259	30	40	CGEB	
Cc1nc2ccccc2nc1N/N=C\c1ccc(O)cc1	31841474	WDPUHMPVZBSBGB-YVLHZVERSA-N	278.315	3.090	30	40	CGEB	
COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O	1626803	NJELFFLROCNKMT-UHFFFAOYSA-N	291.306	3.275	30	40	CGEB	
O=C1C(=C2C=C(O)c3ccccc32)C(=O)c2ccccc21	104204492	WBQVQXLYJVIKAF-UHFFFAOYSA-N	274.275	3.432	30	40	CGEB	
CCCCCCCCNCCNC(=O)c1ccccc1O	100934026	QNLCJQSPGMKFKO-UHFFFAOYSA-N	292.423	3.072	30	40	CGEB	
CCc1ccc(C)[n+](CC(=O)c2ccc(C)cc2)c1	3156772	CWDRBXDWZHOXQG-UHFFFAOYSA-N	254.353	3.036	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2ccc(F)cc2)c1	21034617	VYYQLCMIJPKNGP-CXUHLZMHSA-N	274.251	3.285	30	40	CGEB	
CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)no1	27925257	XVWBTYKWDCBTSY-UHFFFAOYSA-N	269.304	3.096	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccccc2[N+](=O)[O-])c1C	408975824	NYIQZHHGLZABGD-OQLLNIDSSA-N	272.308	3.179	30	40	CGEB	
N#CCc1ccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	225321189	XSNHXUNUHDWOSX-NFAWXSAZSA-N	285.416	3.228	30	40	CGEB	
CC(C)Oc1ccc(C#N)cc1NCc1cccnc1	97235416	WSDOIAKRGNINHB-UHFFFAOYSA-N	267.332	3.353	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccc(C)c(Cl)c1	95631621	NINWYHSDIVMKMA-LBPRGKRZSA-N	252.741	3.399	30	40	CGEB	
CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@@H](C#N)C2	575440814	HVAISZQSMBCHCY-CNDDSTCGSA-N	250.342	3.078	30	40	CGEB	
CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F	79029338	RBOVJCXMEMUWCO-UHFFFAOYSA-N	260.124	3.194	30	40	CGEB	
N#Cc1cccc(N2CC3(CC(c4ccccc4)C3)C2)n1	1889116273	MSBLWOSVUJETIM-UHFFFAOYSA-N	275.355	3.337	30	40	CGEB	
N#Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1	51354411	KFEGKQHDRAGQJG-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
N#CCc1ccc(Nc2nccc(C(F)(F)F)n2)cc1	29426574	NDVNNPFMNDWZAV-UHFFFAOYSA-N	278.237	3.305	30	40	CGEB	
CCCCCCC[C@H]1SCC(=O)N1c1nncs1	1610846	MXFIXBDVVFNWTR-LLVKDONJSA-N	285.438	3.305	30	40	CGEB	
C=CC[C@H](CC)C(=O)NC(=O)N1CCCc2ccccc21	1871103	MFLHRKLXEWWUQG-ZDUSSCGKSA-N	286.375	3.278	30	40	CGEB	
N#Cc1cccc(NC(=O)c2noc3c2CCCCC3)c1	20438203	CZLKJNOVGKMZSJ-UHFFFAOYSA-N	281.315	3.067	30	40	CGEB	
COc1ccc(Sc2nc3sccn3c2C#N)cc1	1393382	JIAUUMODYZVDDL-UHFFFAOYSA-N	287.369	3.427	30	40	CGEB	
N#CCSc1ccccc1C(=O)NCc1cccs1	25713073	COUBOSZWGFHYKU-UHFFFAOYSA-N	288.397	3.294	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc(F)cc2F)c1	3346612	ODKZUHOFQGJYHZ-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
COc1ccc(CN(C)Cc2cccc(C#N)c2)c(OC)c1	12906445	VBSYMWJKXHCJTP-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
N#Cc1ccccc1OCc1nnc(-c2cccs2)o1	3618359	LHTNAFCPMVAHSS-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
CCCN(CC#N)C(=O)c1ccc(-c2nc(C)cs2)cc1	69415809	NTAIAXOPQLZKOY-UHFFFAOYSA-N	299.399	3.494	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)CCCc1ccc(C)s1	89941947	IWNUGAOFVMZNDF-CQSZACIVSA-N	264.394	3.188	30	40	CGEB	
C[C@@H](C1CC1)N(CCC#N)C(=O)CCc1ccsc1	69587403	XDKRRAXQKZFZCR-LBPRGKRZSA-N	276.405	3.221	30	40	CGEB	
C=C(C)CS[C@@H](C)C(=O)NCc1cccs1	75092343	ZVPKNSMKULELMP-JTQLQIEISA-N	255.408	3.062	30	40	CGEB	
CC(=O)C(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(C)=O	358573	GLOWNPVOMSWLKX-UHFFFAOYSA-N	299.282	3.416	30	40	CGEB	biogenic
N#CCC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCC1	187257180	HUSYHKPIOMHKGY-UHFFFAOYSA-N	296.292	3.157	30	40	CGEB	
CCc1cc(C)n(Cc2ccc(OC)cc2)c1C#N	78405354	CREAPTOJKGMNRN-UHFFFAOYSA-N	254.333	3.288	30	40	CGEB	
CN(C)C(=O)c1ccccc1Sc1ccccc1C#N	32149629	NTHFSPJTHUZLIX-UHFFFAOYSA-N	282.368	3.411	30	40	CGEB	
Cc1cc(Br)ccc1-n1cccc1C#N	223728767	HROMEQCDIDNMOO-UHFFFAOYSA-N	261.122	3.420	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1ccccc1C	49896055	BMVQFQKLCDLPHN-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
CCCO[C@](C)(CC)C(=O)Nc1ccc(OC)cc1C#N	225839361	PYESWEDIJJVGGZ-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
CC(F)(F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F	196766874	OGICWSRSLAYNBM-UHFFFAOYSA-N	286.102	3.237	30	40	CGEB	
Cc1ccccc1CSc1nc(N)c(C#N)c(C2CC2)n1	225894049	FREHOOQHGUSLSG-UHFFFAOYSA-N	296.399	3.409	30	40	CGEB	
N/C=N/P(=O)(Oc1ccccc1)Oc1ccccc1	5664585	WPOWELWQRLYYOT-UHFFFAOYSA-N	276.232	3.240	30	40	CGEB	
CN(C)c1cccc(C(=O)OCc2cc(C#N)ccc2F)c1	11151194	OSPNBZGDFHDKAA-UHFFFAOYSA-N	298.317	3.120	30	40	CGEB	
C[C@H](/C=N/N1C(=O)c2ccccc2C1=O)c1ccccc1	4335595	MGMGPUJOGQHNGQ-MBNTZHJCSA-N	278.311	3.072	30	40	CGEB	
N#Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1	3287750	DLKACFGQQRPUKJ-UHFFFAOYSA-N	284.340	3.221	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccc(OC)cc1	620317123	IFRXCTWKFMKYBJ-IYBDPMFKSA-N	285.387	3.337	30	40	CGEB	
C=CCn1c(=N)n(CCOc2ccccc2)c2ccccc21	20130356	OAOXICYCKROBGC-UHFFFAOYSA-N	293.370	3.187	30	40	CGEB	
C#CCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21	1019397	NWJJJUIIFHOAGF-UHFFFAOYSA-N	292.338	3.354	30	40	CGEB	
C[C@]12CN(C(=O)c3cccs3)[C@]3(C#N)C[C@@H]1CC[C@]23C	101023533	CFAUMHWHPWJMGQ-KSYCFECVSA-N	286.400	3.293	30	40	CGEB	
N#Cc1ccccc1OS(=O)(=O)c1ccc(Cl)s1	16093738	BXJPRNXPSDWKDR-UHFFFAOYSA-N	299.760	3.041	30	40	CGEB	
COC(=O)[C@H](c1ccccc1)[C@H](C#N)c1ccccc1	9355854	PZYQNNPFRWEICW-HZPDHXFCSA-N	265.312	3.251	30	40	CGEB	
N#Cc1ccc(F)c(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1	97144974	WHBPLFIGOMRCKC-UHFFFAOYSA-N	296.261	3.089	30	40	CGEB	
CC(C)(C)OC(=O)/N=C(/N)c1cc2c(O)cccc2s1	95079965	HRJHRORNQHTOOK-UHFFFAOYSA-N	292.360	3.247	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1	5926991	KORRGCAWCXHUDW-VKJFTORMSA-N	288.411	3.041	30	40	CGEB	
N#Cc1cccc(C(=O)NCCc2cccc(Cl)c2)c1	23612665	ULBDEERZHJSYKE-UHFFFAOYSA-N	284.746	3.184	30	40	CGEB	
C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1	20219053	AYVPZCJGSHVNNA-WOJGMQOQSA-N	250.305	3.399	30	40	CGEB	
O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1	32120385	CIFWOGZODTYLBU-WJDWOHSUSA-N	295.363	3.475	30	40	CGEB	
C=C1[C@H]2Oc3ccccc3[C@H]1N(c1ccccc1)O2	102945543	RISQKOIRISDKFS-HOTGVXAUSA-N	251.285	3.454	30	40	CGEB	
Cc1cccc2c1OCC/C2=N/Nc1ccccc1C(=O)O	103793542	NRXPVDNZIIYEME-CYVLTUHYSA-N	296.326	3.292	30	40	CGEB	
C=C(C)CSc1nnc(Cc2cccc(F)c2)o1	67754671	JTXHLOUDROSBIW-UHFFFAOYSA-N	264.325	3.468	30	40	CGEB	
C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1cccc(C#N)c1	71185020	LUDSZGUPGYTSMP-JTQLQIEISA-N	296.292	3.361	30	40	CGEB	
Cc1cc(NC(=O)c2cccc(C#N)c2)n(C2CCCC2)n1	28239483	SQOGZRAECHUPNB-UHFFFAOYSA-N	294.358	3.431	30	40	CGEB	
CC(C)n1nc(OCc2cccc(Cl)c2)c(C#N)c1N	225831567	SAQSZVKJUFZMKR-UHFFFAOYSA-N	290.754	3.150	30	40	CGEB	
N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@]2(CCOC2)C1	95965330	RLMUFLVAROGUMJ-CQSZACIVSA-N	296.292	3.194	30	40	CGEB	
O=C(ON=C(C1CC1)C1CC1)ON=C(C1CC1)C1CC1	5566675	BNEROCFPLULJGH-UHFFFAOYSA-N	276.336	3.492	30	40	CGEB	
Cc1cccc(/C=N/Nc2ccc3ccccc3n2)n1	5392960	CYPQKQRCSQPCCC-GZTJUZNOSA-N	262.316	3.384	30	40	CGEB	
O/N=C1\CCCCCCCCCC[C@H]1Nc1ncn[nH]1	5567039	GTRCGLZZZXUEET-MCMJHOFTSA-N	279.388	3.330	30	40	CGEB	
N#CCc1ccccc1C(=O)NCCSc1ccccc1	6340215	AIKVSQYZGZANRN-UHFFFAOYSA-N	296.395	3.275	30	40	CGEB	
CC(=O)O/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	20408033	LFNKQOPXYDNNES-WOJGMQOQSA-N	297.310	3.111	30	40	CGEB	
COc1ccc2c(c1)C=C[C@H](C#N)N2C(=O)c1ccccc1	1621980	MEKXJXIBGQRISZ-OAHLLOKOSA-N	290.322	3.261	30	40	CGEB	
C/N=C1\S/C(=C/c2c(C)n(C)c3ccccc23)C(=O)N1C	103586398	PVEWKRMBYFEICR-ZFCMMHTMSA-N	299.399	3.019	30	40	CGEB	
C/C(=N\Nc1ncnc2ccccc12)c1ccc(O)cc1	12341856	VRSAHEUPFZRDQR-YBFXNURJSA-N	278.315	3.172	30	40	CGEB	
C=C(C)c1cccc(C(C)(C)NC(=O)NC2CC2)c1	3256974	VOISZNOBQOULDZ-UHFFFAOYSA-N	258.365	3.416	30	40	CGEB	
CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O	4473155	RKJSDWLJODRWRE-SXGWCWSVSA-N	280.279	3.228	30	40	CGEB	biogenic
N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1	5702569	GOUCRJVBLURJIE-UHFFFAOYSA-N	257.224	3.349	30	40	CGEB	
C[C@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1	4846974	PJXIDIIPUJJDGF-ZDUSSCGKSA-N	286.375	3.022	30	40	CGEB	
CCOc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1	35686349	CETAKRDARDHFKO-PTNGSMBKSA-N	293.322	3.304	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225874538	VOMWBGHGKLPGMS-UHFFFAOYSA-N	287.338	3.308	30	40	CGEB	
CC[C@@H](CC#N)OC(=O)c1ncoc1-c1ccc(F)cc1	195577117	ILKWVSZXMITONQ-LBPRGKRZSA-N	288.278	3.330	30	40	CGEB	
Clc1nc2ccccc2nc1N/N=C/c1ccco1	15225182	YFSWNZJWVBZKAN-OVCLIPMQSA-N	272.695	3.322	30	40	CGEB	
N#Cc1cc(N2C[C@H]3CCC[C@H]3C2)nc2ccccc12	148314396	WFVAEAPUPGPKFE-BETUJISGSA-N	263.344	3.343	30	40	CGEB	
Cn1c([C@@H](C#N)C(=O)c2ccccc2)nc2ccccc21	43033	JYCYMUCZVHQLNC-ZDUSSCGKSA-N	275.311	3.063	30	40	CGEB	
CC[S+](CC)CC(=O)c1ccc(Br)cc1	4769325	YWFZIKPEGBAXRI-UHFFFAOYSA-N	288.230	3.290	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1	4714710	NSRQRKHYRJGBQW-GVDBMIGSSA-N	290.427	3.287	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1	7951250	DXWWVNRUANTDMD-UHFFFAOYSA-N	291.354	3.411	30	40	CGEB	
Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccco1	532464	JGBUKLMCXZVRLY-UHFFFAOYSA-N	296.355	3.239	30	40	CGEB	
CN(C)c1ccc(CNCc2cccc(C#N)c2)cc1F	58195472	VALFITSJLLIJLP-UHFFFAOYSA-N	283.350	3.053	30	40	CGEB	
CN1CCc2nc(S)c(C#N)c(-c3ccc(F)cc3)c2C1	2489508	KZBPZFRZMCHSLA-UHFFFAOYSA-N	299.374	3.036	30	40	CGEB	
Oc1ccccc1/C=N/Nc1ccc2ccccc2n1	5011646	DWLVYMCSQRJOBF-GZTJUZNOSA-N	263.300	3.386	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1O	6897541	KWZDSCDDQMXGJA-KRXBUXKQSA-N	299.282	3.205	30	40	CGEB	
C[C@H](CC#N)NC(=O)c1ccc(C2SCCS2)cc1	69383233	LTDHCFZLXZDMHG-SNVBAGLBSA-N	292.429	3.197	30	40	CGEB	
CCN(Cc1nc(C2CC2)no1)[C@H](C)c1ccc(C#N)cc1	71821751	UILPSZMNSLGVLY-GFCCVEGCSA-N	296.374	3.402	30	40	CGEB	
C=C(C)CN[C@H](C)c1cc(F)ccc1N1CCC(O)CC1	225547140	QVHMLAZLCXBTTQ-CYBMUJFWSA-N	292.398	3.014	30	40	CGEB	
CCC1(COS(=O)(=O)c2ccc(C)cc2)CCC1	96511820	ZOYKMAIVIKIMHH-UHFFFAOYSA-N	268.378	3.281	30	40	CGEB	
C[C@@H](C/N=C\c1ccccc1O)/N=C/c1ccccc1O	100026629	RURPJGZXBHYNEM-ZNTRTAHSSA-N	282.343	3.024	30	40	CGEB	
CCCCC[C@H](O)C#Cc1cc(F)c(F)c(F)c1	95632741	HMTILIWWKNPFMJ-NSHDSACASA-N	256.267	3.397	30	40	CGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	3814419	QGQUHXSBTSDAML-XGXHKTLJSA-N	298.426	3.493	30	40	CGEB	in-vitro
Cc1cc(C)cc(NC(=O)c2ccc(C#N)cc2)c1	3566015	MLFNHCWFMPKMQL-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@H](c1ccco1)c1ccccc1OC	105374	IHPGYIFHMJXLSW-XJKSGUPXSA-N	299.326	3.123	30	40	CGEB	
Cc1cc2c(cc1C)N/C(=C/C(=O)c1ccccc1)C(=O)N2	101007830	FLOVNBPPPHTIDC-MHWRWJLKSA-N	292.338	3.434	30	40	CGEB	
N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1CC2	2523215	FBKDBPHOQQNTOQ-UHFFFAOYSA-N	299.333	3.074	30	40	CGEB	
COc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1	529278	IMLAXRHZWZVIGB-UHFFFAOYSA-N	271.320	3.290	30	40	CGEB	
Cc1ccsc1C(=O)N(C)Cc1ccc(C#N)cc1	32615109	GSGCIDYWJCJQFH-UHFFFAOYSA-N	270.357	3.200	30	40	CGEB	
N#C[C@H]1CC(c2ccccc2)=NN1c1ccccc1[N+](=O)[O-]	4903607	BSBGEIYFQDWBOM-CYBMUJFWSA-N	292.298	3.101	30	40	CGEB	
CCCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21	6879412	XVBKXKBHMPNMLN-MNDPQUGUSA-N	279.343	3.259	30	40	CGEB	
CCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	100076342	BVNRDHVWLFPWFU-IYBDPMFKSA-N	273.461	3.191	30	40	CGEB	
COc1ccc([C@@H]2CCCC/C2=N\O)c(OC)c1OC	104074115	QBYKOVNREREDDF-XYSKEJRNSA-N	279.336	3.200	30	40	CGEB	
C=C(C)C(=O)OCC(=O)Nc1c(Cl)cccc1Cl	3331817	ZFOUQHVZYIATAT-UHFFFAOYSA-N	288.130	3.051	30	40	CGEB	
C=CCOc1cccc(/C=C2\N=C(c3ccco3)OC2=O)c1	2362711	JSNQMZNYXNHUNE-KAMYIIQDSA-N	295.294	3.189	30	40	CGEB	
C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	4550503	FREJHBAVVMPLFD-LFIBNONCSA-N	284.271	3.176	30	40	CGEB	
COc1ccc(NC(=O)CCc2ccccc2C#N)cc1	14207574	SCJLARFFNWHNSH-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)/C=C\N(C)C	34805682	WHSWXENYXJYIPH-GQYWMQPJSA-N	287.281	3.117	30	40	CGEB	
CC1(C)OB(c2cnc(-c3ccsc3)s2)OC1(C)C	198091952	PUVZBTYINJABJB-UHFFFAOYSA-N	293.222	3.171	30	40	CGEB	
CCC(CC)NC(=S)Nc1ccc(CC#N)cc1	225800795	RGZDAXMAKMICAS-UHFFFAOYSA-N	261.394	3.228	30	40	CGEB	
N#Cc1cccc(OCC(F)(F)C(F)(F)F)c1	1083810998	KPKOZRBNXMDZIG-UHFFFAOYSA-N	251.154	3.135	30	40	CGEB	
COc1ccc(Cl)cc1C(=O)Nc1ccc(C#N)cc1	30826	MAEACPARYTXEJD-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(-c2ccccc2Cl)n1C	5448368	VGHYDPVAMAYYEW-QMMMGPOBSA-N	278.768	3.140	30	40	CGEB	
CC(/C=C\c1ccco1)=N/N/C(S)=N/CC(C)C	5715453	RATZNDYRSWXWNM-VQJSAQCOSA-N	265.382	3.200	30	40	CGEB	
N#Cc1cc(Br)cc([C@@H]2CC2(F)F)c1	1857778833	HWQRALSJPQBJBD-VIFPVBQESA-N	258.065	3.443	30	40	CGEB	
CN(C(=O)c1cccc(C#N)c1)C1CCCCCC1	32857953	XLGOEGAAVNWSGY-UHFFFAOYSA-N	256.349	3.353	30	40	CGEB	
COc1ccc(/C=C2/COc3ccccc3C2=O)cc1	31597743	QTMKMLMMSDDCIP-RAXLEYEMSA-N	266.296	3.354	30	40	CGEB	
COc1cccc(/C=N/c2ccc3c(c2)ncn3C)c1OC	237947	LNBYMFUQDFHTJT-VCHYOVAHSA-N	295.342	3.341	30	40	CGEB	
Cc1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)o1	2648687	RGZLIPSUCWWNOL-CMDGGOBGSA-N	253.257	3.079	30	40	CGEB	
COc1ccc2ccccc2c1/C=C1\C(=O)C2CCN1CC2	32541283	NAKVBCOIZHSAEM-SFQUDFHCSA-N	293.366	3.484	30	40	CGEB	
COc1ccc(C2=NN/C(=N\C(C)(C)C)SC2)cc1F	21702415	NDKDLZQHFWEANA-UHFFFAOYSA-N	295.383	3.029	30	40	CGEB	
CN(C)[C@H](CNCc1cccc(C#N)c1)c1cccc(F)c1	53095699	PHTUHUGWINGDLQ-GOSISDBHSA-N	297.377	3.090	30	40	CGEB	
C#CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1	8570495	FNJSZGHWDQMZCB-UHFFFAOYSA-N	283.371	3.319	30	40	CGEB	
N#CC1(C#N)[C@@H]2C=C[C@H](c3cccc4occ2c34)C1(C#N)C#N	102952340	IXBYUNCAQXOWQZ-ZIAGYGMSSA-N	296.289	3.251	30	40	CGEB	
C#CCNC(=O)c1oc2c(ccc3ccccc32)c1C	14186673	IYTQACBQRYKGOO-UHFFFAOYSA-N	263.296	3.257	30	40	CGEB	
CC(C)Oc1ccc(C#N)cc1NCc1cscn1	97050905	YVCFNEQDDMWKFJ-UHFFFAOYSA-N	273.361	3.414	30	40	CGEB	
N#CCC(=O)c1c[nH]c2c(Br)cccc12	35605872	OYNXVZJENHJPBN-UHFFFAOYSA-N	263.094	3.027	30	40	CGEB	
C[C@]12CC[C@@H]3C4=CC(=O)CC[C@@H]4CC[C@@H]3[C@@H]1CC[C@H]2O	263606156	QOESCSYPCASRDE-QMJMNTLWSA-N	274.404	3.489	30	40	CGEB	
Cc1noc(C)c1/C=C1\COc2ccc(F)cc2C1=O	98055893	CPMSUGSIPBUMDH-BJMVGYQFSA-N	273.263	3.089	30	40	CGEB	
CC1(C)OB(c2ccc3cnc(Cl)cc3c2)OC1(C)C	169810453	QJVPJAUPDIRQHA-UHFFFAOYSA-N	289.571	3.187	30	40	CGEB	
Cc1cc(C)cc(-c2nnc(S[C@H](C)C#N)o2)c1	5219558	MWDPALUVLRRKNP-SNVBAGLBSA-N	259.334	3.358	30	40	CGEB	
CCC1(CC)C(=O)C(C)(C)C(=O)O[C@@H]1C#Cc1ccccc1	32882	ACYJHSKFIFZBFZ-OAHLLOKOSA-N	298.382	3.365	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2cccc(C#N)c2)c1OC	40549641	CBSDMZSCTFBNTD-MDZDMXLPSA-N	293.322	3.472	30	40	CGEB	
N#Cc1cccc(C(=O)c2ccc(CN3CC=CC3)cc2)c1	2514886	ZDOXIOANDUIDSF-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
C=CCc1cc(OCC)cc(CN2CCSCC2)c1O	60030918	SRSOYZCDGAGGQL-UHFFFAOYSA-N	293.432	3.068	30	40	CGEB	
O=C1[C@@H](c2ccc(Cl)cc2Cl)[C@H]2CC=C[C@@H]2N1O	4962597	BSIAOHWBQSQEDP-DLOVCJGASA-N	284.142	3.253	30	40	CGEB	
C=CCNC(=S)Nc1ncc(C(F)(F)F)cc1Cl	6262046	VRQIIWRTLKSKDV-UHFFFAOYSA-N	295.717	3.226	30	40	CGEB	
N#Cc1ccc(SCCCCCCO)c([N+](=O)[O-])c1	6320966	JNDONHCOYXNPHG-UHFFFAOYSA-N	280.349	3.111	30	40	CGEB	
C=C(C)Cn1cc(C(F)(F)F)cc(Cl)c1=O	57984180	VUPDHZNYDOQWQL-UHFFFAOYSA-N	251.635	3.097	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1cnn(-c2ccccc2)c1	58250483	IVZHYRRBAZRLQH-CMDGGOBGSA-N	275.311	3.163	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(O)c2)c(OC)c1	8322395	MMJHQICOQQTKCA-VQHVLOKHSA-N	284.311	3.306	30	40	CGEB	
CSc1cc(C)c(C#N)c2nc3ccccc3n12	4269809	JXTCIKDZKCBWSB-UHFFFAOYSA-N	253.330	3.390	30	40	CGEB	
C#CCN(C(=O)c1cccnc1SC)C1CCCCC1	65777705	HNADTVNKJAWAIH-UHFFFAOYSA-N	288.416	3.212	30	40	CGEB	
CC(C)c1ccc(-c2noc(CN(C)C[C@H](C)C#N)n2)cc1	71824950	HQRSGQQXBIJCRJ-CYBMUJFWSA-N	298.390	3.451	30	40	CGEB	
C=C(Br)CNC(=O)[C@H]1C[C@@H]1c1cccc(C)c1	84210691	WSJGWVPAKYNVCJ-OLZOCXBDSA-N	294.192	3.123	30	40	CGEB	
N#Cc1nc(-c2cccnc2)oc1NCc1ccccc1	35672106	PDDDKAGLLRJWHA-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
Cc1ccc(Cn2nc(C3CCCC3)c(C#N)c2N)cc1	225845740	WAXCEDCWCHCAGQ-UHFFFAOYSA-N	280.375	3.351	30	40	CGEB	
Cc1ccccc1N/N=C1\C(=O)Nc2c(F)cc(F)cc21	223751076	WFARGFIEALVQBS-UHFFFAOYSA-N	287.269	3.042	30	40	CGEB	
C[C@H](SCCCC#N)c1cn(-c2ccccc2)nn1	190975877	LWTPIZNIZUXIKK-LBPRGKRZSA-N	272.377	3.365	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@H]1Cc1ccccc1[C@H]2c1ccccc1	5887334	QNBAWRLRUSCAMO-PWIZWCRZSA-N	288.346	3.315	30	40	CGEB	
CC1=C(/C=C/C(C)=N\NC(N)=S)C(C)(C)CCC1	14587716	HIWGVXBHBZVTTC-UQQCGOLSSA-N	265.426	3.278	30	40	CGEB	
N#C/C(=N/Nc1cccc(F)c1)c1nc2ccccc2[nH]1	5588829	UZJUIUKMQFWKRS-STZFKDTASA-N	279.278	3.042	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@H](c1ccco1)c1ccccc1OC	105380	IHPGYIFHMJXLSW-BBRMVZONSA-N	299.326	3.123	30	40	CGEB	
CCCCCCCNCc1cnc(SC)nc1	103595898	WATMVEOMDMBCLE-UHFFFAOYSA-N	253.415	3.259	30	40	CGEB	
CC1=C[C@@H]2CC[C@@H]1C1=C2C(=O)c2ccccc2/C1=N/O	102318733	PAVYJGXZDGULHD-XOIJKBJHSA-N	265.312	3.344	30	40	CGEB	
N#Cc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1	60340083	YTNQKHYUCVQRFP-OQLLNIDSSA-N	275.307	3.476	30	40	CGEB	
CCOc1ccccc1C(=O)N(CC#N)c1ccccc1	57994251	XERLEDFRMKJYMA-UHFFFAOYSA-N	280.327	3.256	30	40	CGEB	
Cc1ccc(/N=C/c2c(C)cc(O)cc2O)c(O)c1	4480199	HMWSAZIASCZVTI-LZYBPNLTSA-N	257.289	3.171	30	40	CGEB	
Oc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1	4600440	YZMPETDLZXITHU-GZTJUZNOSA-N	263.300	3.386	30	40	CGEB	
N#Cc1ccc(OCc2cn3ccccc3c2C#N)cc1	14902011	CTSZTMREEJBPHD-UHFFFAOYSA-N	273.295	3.262	30	40	CGEB	
N#Cc1c[nH]c(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1	97143515	KRWZEACHWIBWJZ-UHFFFAOYSA-N	296.113	3.151	30	40	CGEB	
Cn1cccc1C(=O)Nc1ccc(C(C)(C)C#N)cc1	36398076	LFOSGOLHYVWZLV-UHFFFAOYSA-N	267.332	3.079	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCC2)n1Cc1cccc(F)c1	225865463	AFCNWMBFKAETPD-UHFFFAOYSA-N	298.365	3.120	30	40	CGEB	
Cc1c(N)cc(C#N)n1Cc1cccc2ccccc12	225856937	NLJZTNNLTRSGET-UHFFFAOYSA-N	261.328	3.452	30	40	CGEB	
Cc1ccc(/C=C2\CCC[C@H](CN(C)C)C2=O)cc1	174035	QOCSMRCWFGVLHP-RBFDBLARSA-N	257.377	3.309	30	40	CGEB	
O=C(/C=C\c1cccc([N+](=O)[O-])c1)/C=C/c1ccco1	17353349	RPRNVIXEYBJKHT-NMMTYZSQSA-N	269.256	3.484	30	40	CGEB	
CC(=O)/C(=C\c1ccccc1O)C(=O)Nc1ccccc1C	1624108	OICCOCINNFRHHF-RVDMUPIBSA-N	295.338	3.312	30	40	CGEB	
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1	35324049	UUSOIVXKYWMMSC-UHFFFAOYSA-N	269.691	3.154	30	40	CGEB	
N#C[C@H]1C(=O)NC(c2ccccc2)=C[C@H]1c1ccccc1	358170	ZYDHIVUWAYWSKJ-JKSUJKDBSA-N	274.323	3.081	30	40	CGEB	
O=C(O)CC1=C(c2ccc3ccccc3c2)CCC1=O	1703953	CVVMCFIDHNSYLW-UHFFFAOYSA-N	266.296	3.431	30	40	CGEB	
O=C1C=C([C@@H](O)c2ccc(Cl)cc2)C(=O)c2ccccc21	2044353	KADASKCECXRFJM-INIZCTEOSA-N	298.725	3.379	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCC2[C@H]3CCC[C@H]2C3)cc1	104187134	VUPWAWNWCBUMOG-STQMWFEESA-N	280.389	3.137	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O	542127	MGJSRZYQQFAAAR-ZSOIEALJSA-N	256.257	3.213	30	40	CGEB	
O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	108622554	OMBYOPNOROKVEG-UHFFFAOYSA-N	298.051	3.289	30	40	CGEB	
N#CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1	1778823	GQMKWCKHXDYMRA-UHFFFAOYSA-N	277.279	3.362	30	40	CGEB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC#N)cc12	3330306	ZBKFCADHMFNZTR-UHFFFAOYSA-N	297.339	3.076	30	40	CGEB	
Cc1ccc(NC(=O)CCc2ccc(C#N)cc2)c(O)c1	10784749	VUZIZGDGTMIFSV-UHFFFAOYSA-N	280.327	3.144	30	40	CGEB	
CCCCCOc1ccc(-c2ccc(C#N)c(=O)[nH]2)cc1	13897229	BRPCJSWWHLILGP-UHFFFAOYSA-N	282.343	3.483	30	40	CGEB	
C=C(C)CSc1nnc(-c2ccncc2)n1CC	65564700	IYIAMYJYMPDGSK-UHFFFAOYSA-N	260.366	3.028	30	40	CGEB	
COc1cc2c(cc1/C=N/c1ccccc1F)OCO2	409068561	HEGVARJGALFHBO-CAOOACKPSA-N	273.263	3.314	30	40	CGEB	
N#C[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1	33689894	LHKVKWYSDARUCV-ROUUACIJSA-N	262.356	3.426	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C	408710099	OPOQUTVKMOPVGY-GJZGRUSLSA-N	296.455	3.158	30	40	CGEB	
O=C(O)[C@H](CS)Nc1c2ccccc2nc2ccccc12	5497606	DQGKFIHXOFMATO-AWEZNQCLSA-N	298.367	3.183	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1	12764330	DBVXLNBQQJXPGM-UHFFFAOYSA-N	280.331	3.122	30	40	CGEB	
CCc1ccc(C(=O)/C=C/[n+]2cc(Cl)ccc2N)cc1	5657583	ZDGLESZROFYJCE-MDZDMXLPSA-O	287.770	3.126	30	40	CGEB	
CCc1ccsc1C/N=C(/N)NC1CCCCC1	87002225	ZVWRIPPATVOLHA-UHFFFAOYSA-N	265.426	3.048	30	40	CGEB	
CSC1=N[C@@]2(C)CCCC[C@H]2C12C=CC(=O)C=C2	105451	QZGUKGVZDFXMFU-OCCSQVGLSA-N	261.390	3.392	30	40	CGEB	
C=CCNc1oc(/C=C/c2cccs2)nc1C#N	6856034	GPZIWIDADGAKDI-AATRIKPKSA-N	257.318	3.376	30	40	CGEB	
N#CC1(N2CCO[C@@H](c3ccccc3)C2)CCCCC1	41194239	LGOHPHACPRVYDG-MRXNPFEDSA-N	270.376	3.286	30	40	CGEB	
N#C[C@H](C(=O)C1CC1)c1cccc(C(F)(F)F)c1	37347067	VBVSJYOWNZHEDB-NSHDSACASA-N	253.223	3.292	30	40	CGEB	
CCOC(=O)Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2	102814218	BHTZDPAYXHVYJY-SDXDJHTJSA-N	282.299	3.462	30	40	CGEB	
COC(=O)c1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1	12622958	MCDMYLGBNQDNHS-XOBNLNEMSA-N	274.364	3.070	30	40	CGEB	
COc1ccc(SCC(=O)Nc2cccc(C#N)c2)cc1	14022688	XULNWZNCIQUMSX-UHFFFAOYSA-N	298.367	3.298	30	40	CGEB	
O=C(O)c1cc(NN=C2CCCC2)ccc1Cl	4926342	JWSYDNYDPRLRFS-UHFFFAOYSA-N	252.701	3.380	30	40	CGEB	
Cn1nccc1/C=C/C(=O)C12CC3CC(CC(C3)C1)C2	6925466	VUZGMGFIDQLXSU-NSCUHMNNSA-N	270.376	3.219	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1	6910968	PODCQHQGWFGRDB-LDADJPATSA-N	282.343	3.290	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)c1cc(F)cc(F)c1	7406229	FGZWNVXRYQKHCB-UHFFFAOYSA-N	289.237	3.064	30	40	CGEB	
C=CCNC(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C	8271483	BQRZTBVFEOGRAF-ZHACJKMWSA-N	280.371	3.410	30	40	CGEB	
COc1ccccc1CN[C@@H](C)c1ccc(C#N)cc1	19903171	JNKARDIOPXHHDJ-ZDUSSCGKSA-N	266.344	3.418	30	40	CGEB	
CCSCC[C@H](C)NC(=O)C1(C#N)CCCCC1	76068437	OVGMIGLWBBKMBP-LBPRGKRZSA-N	268.426	3.108	30	40	CGEB	
C=CCN1C(=O)S/C(=C\Nc2ccccc2C)C1=O	36636236	NTKBRIQXGRNFCO-XFXZXTDPSA-N	274.345	3.130	30	40	CGEB	
C[C@H](NC(=O)CC#N)c1ccc(Oc2cccnc2)c(F)c1	195567472	RNYVGRZLBDSIKF-NSHDSACASA-N	299.305	3.104	30	40	CGEB	
C=C(C)CN[C@H](C)c1ccc(-c2cncnc2)cc1	96492213	QCDAVODTMFTNAL-CYBMUJFWSA-N	253.349	3.370	30	40	CGEB	
CN(C)N=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	245204337	YHEZOPIAESEIIK-UHFFFAOYSA-N	292.722	3.194	30	40	CGEB	
CCc1ccc(-n2nc(C#N)c(N3CCCCCC3)n2)cc1	256048701	VNSNIJRTUTZREG-UHFFFAOYSA-N	295.390	3.082	30	40	CGEB	
O/N=C1\CCC=CCC[C@@H]1N1CCc2ccccc2C1	18099151	IDRGZRXXYGNFDO-QXKAENLQSA-N	270.376	3.374	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C/c1ccc(O)cc1)C2=O	2135561	WWDIVNMEJBXNPP-CXUHLZMHSA-N	282.295	3.407	30	40	CGEB	biogenic
COC(=O)c1ccc(/N=C/c2cccnc2Cl)c(F)c1	100543080	DSMBOIXJZDVGKD-QGMBQPNBSA-N	292.697	3.411	30	40	CGEB	
N#Cc1cccc(C(=O)c2cccc(CN3CCCC3)c2)c1	2515053	VDYVGRXUMWOZSY-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
N#Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)cc1	273837	FBCSETXGFAELLK-RQZCQDPDSA-N	269.235	3.356	30	40	CGEB	
Cc1ccc(NCC(=O)Nc2ccc(C#N)cc2)cc1F	7973073	GWTSUPUFDNDHLK-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
N#C[C@H](C(=O)c1cccs1)C(=O)C1CCCCC1	103259737	WVTIMUPKSPECTP-NSHDSACASA-N	261.346	3.220	30	40	CGEB	
N=C1N=C/C(=N/Nc2ccc(SC(F)F)cc2)S1	107894369	NTWQGJQHMQFKQP-XXDXBJPYSA-N	286.332	3.479	30	40	CGEB	
C(=N/Cc1ccncc1)\c1ccc(OC2CSC2)cc1	59472920	QIUWUUZBAORNFM-GIJQJNRQSA-N	284.384	3.195	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccnc2)cc1F	12593055	YZCOZUFNMGYQIH-GQCTYLIASA-N	257.264	3.125	30	40	CGEB	
COc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1OC	3277253	RRWJVYIHBKBYIJ-VYBPFTPOSA-N	276.380	3.301	30	40	CGEB	
COc1cc(C(=O)Nc2ccc(C#N)cc2)cc(OC)c1C	6603798	ITCAMZRVPICRAD-UHFFFAOYSA-N	296.326	3.136	30	40	CGEB	
Cc1ccccc1[C@H]1C[C@H](C)N(c2nccnc2C#N)C1	77983910	HDAHCPOFJCVACV-KBPBESRZSA-N	278.359	3.039	30	40	CGEB	
Cc1cc(C(=O)N(C)Cc2ccc(C#N)cc2)c(C)o1	32615616	DVERUPRXJOECHH-UHFFFAOYSA-N	268.316	3.040	30	40	CGEB	
Clc1nc2ccccc2nc1N/N=C/c1ccncc1	32647137	GXWFTNCFPZBCLY-RQZCQDPDSA-N	283.722	3.124	30	40	CGEB	
N#Cc1c(C2CCCC2)nn(Cc2ccc(F)cc2)c1N	225842493	GPRVMEFADZLUTG-UHFFFAOYSA-N	284.338	3.182	30	40	CGEB	
Cc1csc(Cn2nc(C#N)c3cc(Cl)ccc32)n1	95410308	ZWKULRHLGLWBSJ-UHFFFAOYSA-N	288.763	3.375	30	40	CGEB	
N#Cc1cnccc1Nc1ccc(OCC2CC2)cc1	548482046	XWWCUPCIEYUJDC-UHFFFAOYSA-N	265.316	3.486	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2F)cc1	5514582	NQAYYOIPENMHRT-OQLLNIDSSA-N	259.240	3.180	30	40	CGEB	
N#CCN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1	35397769	KWBQFDMCWGGSEX-IKGGRYGDSA-N	288.366	3.017	30	40	CGEB	
CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N	65837	CXCJDGUZFKQWIH-UHFFFAOYSA-N	259.284	3.420	30	40	CGEB	aggregator
CCOc1ccc(/C=N\C[C@@H]2COc3ccccc3O2)cc1	100243487	HLBJJVAXZJXIOJ-VXIUPONVSA-N	297.354	3.344	30	40	CGEB	
CC(=O)Nc1ccc(Oc2cccc(C#N)c2C#N)cc1	482361	LBKIJRHOIUPTAB-UHFFFAOYSA-N	277.283	3.181	30	40	CGEB	
CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F	103538368	ZAUXRLVUBYXUQJ-UHFFFAOYSA-N	264.087	3.449	30	40	CGEB	
Cc1csc(SCCOc2ccc(C#N)cc2)n1	34651359	IPDZAFHEMNRVJZ-UHFFFAOYSA-N	276.386	3.494	30	40	CGEB	
C[C@H]1c2ccsc2CCN1c1ncccc1C#N	44874453	MTAHURBUUDPIAI-JTQLQIEISA-N	255.346	3.138	30	40	CGEB	
N#C[C@@H](C(=O)CCCc1ccccc1)c1ccccn1	48540493	OEBCRZYYNFMSRX-OAHLLOKOSA-N	264.328	3.281	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)c1ccc(C#N)cc1	6301571	QGJIAQXLAYFONX-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3ccccc3O)c2c1C	4679678	GUXSDTCRRCSSAE-CNHKJKLMSA-N	298.371	3.460	30	40	CGEB	
CC(C)N(CC#N)C(=O)[C@@H](C)c1ccc(Cl)s1	96467145	BYBZRIMIIDAEMI-VIFPVBQESA-N	270.785	3.266	30	40	CGEB	
Cn1ccnc1C[C@H]1CCCN(CC(C)(C)CCC#N)C1	97139210	NQJXXUDGFMFLDS-OAHLLOKOSA-N	288.439	3.005	30	40	CGEB	
N#CCN(C(=O)[C@H]1C[C@H]1c1ccco1)C1CCCCCC1	95418705	UJMJCWLGBDJNJL-CABCVRRESA-N	286.375	3.458	30	40	CGEB	
N#CC(F)(F)c1c(F)cc(Br)cc1F	307400318	ZZZXNSPTVZXDBS-UHFFFAOYSA-N	268.007	3.343	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccc(F)cc1F)OCO2	409107390	PHTIHWJVQBKZIB-WSVATBPTSA-N	291.253	3.453	30	40	CGEB	
COC(=O)c1ccc(F)cc1SCCCC#N	96490417	UBOSRSHQEFGCMY-UHFFFAOYSA-N	253.298	3.008	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CC[C@@H]2CCCC[C@H]2C1	257345375	GKXBUTVDRHQGAG-MNIOQRDKSA-N	262.397	3.127	30	40	CGEB	
CCN(CC)CC#Cc1cc(Cl)ccc1OC	95631544	JCXQJVJROVSJKS-UHFFFAOYSA-N	251.757	3.042	30	40	CGEB	
CCCCc1ccc(/N=C2/NC(=O)[C@H](C)S2)cc1	6869031	YUHQSIAORQRCFD-JTQLQIEISA-N	262.378	3.268	30	40	CGEB	
N#Cc1ccc(C(=O)NCCCCc2ccccc2)cc1	12737005	KLHJHADZEQDJPC-UHFFFAOYSA-N	278.355	3.311	30	40	CGEB	
CCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1	15028897	PRWQFJBQGBEZDP-UHFFFAOYSA-N	280.327	3.404	30	40	CGEB	
C=CCCN1CCC(COc2ncccc2C)CC1	1775995821	KLPVIKHXBMRJHJ-UHFFFAOYSA-N	260.381	3.057	30	40	CGEB	
N#Cc1cc(N2C[C@@H]3CCC[C@H]3C2)nc2ccccc12	148314813	WFVAEAPUPGPKFE-STQMWFEESA-N	263.344	3.343	30	40	CGEB	
Cc1ccc(CC(=O)Nc2ccccc2C#N)cc1	578014	AFEPFOGMUONJHF-UHFFFAOYSA-N	250.301	3.048	30	40	CGEB	
CC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1	8653285	UTLHKZOSHQWGIY-RVDMUPIBSA-N	295.294	3.450	30	40	CGEB	
C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C#N)cc1	32912661	WVTXVCNFAAUDOX-GFCCVEGCSA-N	265.316	3.441	30	40	CGEB	
CN(CC#N)[C@H]1CCSc2ccc(Br)cc21	65523749	HNKQNCUSSCJBBP-NSHDSACASA-N	297.221	3.441	30	40	CGEB	
N#CC1(c2nc(Cc3ccc(Cl)cc3)no2)CCC1	89787951	PIQHZEGUNZNPRN-UHFFFAOYSA-N	273.723	3.259	30	40	CGEB	
CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC[C@@H]1C=O	149549963	SBDMNMZTDWJTFW-OCCSQVGLSA-N	275.348	3.014	30	40	CGEB	
Cc1ccc(C(=O)CSc2cc(C#N)ccn2)s1	390834501	ZUSLGJFUEAWOFJ-UHFFFAOYSA-N	274.370	3.298	30	40	CGEB	
C#Cc1cc(C(F)(F)F)nc2c(OC)cccc12	685936944	DFHYSRHBGNEOTM-UHFFFAOYSA-N	251.207	3.244	30	40	CGEB	
CCCCCCCCCC[C@@H](C(=O)O)[C@@H](O)CC(=O)O	72319877	KOLGVIJQEZBWIQ-OLZOCXBDSA-N	288.384	3.054	30	40	CGEB	biogenic,in-vitro
N/N=C1\CCCc2c1[nH]c1ccc(C(F)(F)F)cc21	131446	FIWHGBAWYQRPIJ-YBFXNURJSA-N	267.254	3.186	30	40	CGEB	
Nc1ccc(Cl)c[n+]1/C=C/C(=O)c1ccc(Cl)cc1	5894070	RMEJNCWXCMTDFS-BQYQJAHWSA-O	294.161	3.217	30	40	CGEB	
N#Cc1cccc(C(=O)OC/C=C/c2ccccc2)c1	7395735	YPPPKEMNIKREQV-WEVVVXLNSA-N	263.296	3.428	30	40	CGEB	
N#Cc1ccccc1C(=O)c1ccc(CN2CCCC2)cc1	2514551	KWYGGQMGYABEIV-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
CNc1ccc(-c2nn(-c3ccccc3)c(N)c2C#N)cc1	251253	SYUREEPOMYZVJA-UHFFFAOYSA-N	289.342	3.035	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1	4714711	NSRQRKHYRJGBQW-BBWFWOEESA-N	290.427	3.287	30	40	CGEB	
CN(C)/C=N\c1c2c(nc3ccccc13)CCCC2	104307451	JJBUZCHGNWYIGM-BOPFTXTBSA-N	253.349	3.335	30	40	CGEB	
CC(C)Oc1ccc(CNCc2ccc(C#N)cc2)cn1	48714836	RTXOITMDFRWELO-UHFFFAOYSA-N	281.359	3.030	30	40	CGEB	
C#C[C@](CC[N+]1(C)CCCCC1)(OC)c1ccccc1	67194137	AYFILDYVGAIKLQ-GOSISDBHSA-N	272.412	3.182	30	40	CGEB	
C[C@H](SCc1cccc(C#N)c1)C(=O)NC(C)(C)C	9219129	AMVJOGANRLBAQV-NSHDSACASA-N	276.405	3.095	30	40	CGEB	
C[C@@H]1CN(C(=O)c2cccc(C#N)c2)c2ccc(F)cc2O1	72296804	NULXDXJDVJXLBJ-LLVKDONJSA-N	296.301	3.125	30	40	CGEB	
N#CC1(NC(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CC1	76041501	AJSZMGJAUQVDQG-VXGBXAGGSA-N	295.169	3.269	30	40	CGEB	
C=CC[C@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C	333206405	OQIWKNIKXLMJAH-CQSZACIVSA-N	288.395	3.384	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nccc(C(F)(F)F)n1	664578479	VLTPHUUXDVJZEN-AOOOYVTPSA-N	269.270	3.183	30	40	CGEB	
C[C@@H]1c2cccn2CCN1Cc1cc(C#N)ccc1F	22516152	ASSMAYSNQJFGNI-GFCCVEGCSA-N	269.323	3.076	30	40	CGEB	
O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1ccccc1	48207	WTZYSYPNGYMEQA-LCYFTJDESA-N	267.259	3.044	30	40	CGEB	
C=CCc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1OC	100449888	NEDGIJPQYZVVLG-XJKCOSOUSA-N	285.387	3.342	30	40	CGEB	
CCCCCCCCCCNC(=O)CCCC(=O)O	100921114	XELJYISEZASXAS-UHFFFAOYSA-N	271.401	3.498	30	40	CGEB	
CCCCCCCC(=O)Nc1ccccc1S(C)(=O)=O	102819192	RBCLDPYUIGJMBK-UHFFFAOYSA-N	297.420	3.389	30	40	CGEB	
CCCCCCCNCc1cccc(OCC(=O)O)c1	103595678	PEYAGIMZEKTXFX-UHFFFAOYSA-N	279.380	3.210	30	40	CGEB	
Cc1ccc2nc3c(c(C(=O)O[C@@H](C)C#N)c2c1)CCCC3	28868360	GDNZQRXMCRKUNO-LBPRGKRZSA-N	294.354	3.491	30	40	CGEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc(C#N)cc1	12781647	SRBPSMAQFQUCHH-UDWIEESQSA-N	287.326	3.338	30	40	CGEB	
N#Cc1ccc(NC(=O)NCc2ccoc2)cc1Cl	48332104	ITHDGWBAJMBJON-UHFFFAOYSA-N	275.695	3.126	30	40	CGEB	
Cc1ccc(COC(=O)c2cccc(C#N)c2)cc1	3509395	XLDPDYSAGIOPDA-UHFFFAOYSA-N	251.285	3.224	30	40	CGEB	
CC(C)OC1CCC(NC(=O)C2(C#N)CCCCC2)CC1	95434586	NDHDRPBMARADFQ-UHFFFAOYSA-N	292.423	3.313	30	40	CGEB	
Cc1cscc1C(=O)N[C@H](C#N)c1ccsc1	95407925	TZHPNKGRXMCOPR-LLVKDONJSA-N	262.359	3.113	30	40	CGEB	
CN/C(=N/Cc1cccs1)N[C@H](C)c1ccc(C)o1	95959832	RIPJUSPJMSQIRX-LLVKDONJSA-N	277.393	3.076	30	40	CGEB	
C#C[C@@H](OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1	89491301	AONQUMCSMXPGRE-QGZVFWFLSA-N	294.354	3.058	30	40	CGEB	
CCn1c(C)cc(/C=N\c2ccc(O)c(C(=O)O)c2)c1C	409111901	DBAHXSHDIZSBSU-MFOYZWKCSA-N	286.331	3.279	30	40	CGEB	
C[C@@H](c1ccccn1)N(C)c1nc(C#N)c(Cl)s1	521395241	GDTRZWMETTZLIC-QMMMGPOBSA-N	278.768	3.261	30	40	CGEB	
N#CCc1ccc(NC(=O)NC2CCCCC2)cc1	48777579	HOIQXTCPAKMALU-UHFFFAOYSA-N	257.337	3.207	30	40	CGEB	
C/C(=N\N=C(\N)S)c1ccc(Oc2ccccc2)cc1	13580132	WHIVBHRWDXJLBI-GZTJUZNOSA-N	285.372	3.447	30	40	CGEB	
O=C1/C(=C\c2cccc([N+](=O)[O-])c2)Cc2c(O)cccc21	11335844	ZTXBUIMTUKDKBG-XFFZJAGNSA-N	281.267	3.123	30	40	CGEB	
Cc1cc(=O)c2cc(/N=C\c3ccc([N+](=O)[O-])o3)ccc2o1	104106575	WOFJXFQDCNCYPX-PXNMLYILSA-N	298.254	3.353	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)c1cc2ccccc2o1	42296463	JFWLMPUCKRUWAL-NSHDSACASA-N	256.305	3.055	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/c2cccc(F)c2)cc1)C(=O)O	59678607	RHLAPLHNJZCZNT-HPAYWCODSA-N	287.290	3.428	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2ccccc2F)o1	27562316	FGMAAKWVOKGNHR-CAOOACKPSA-N	270.267	3.164	30	40	CGEB	
Cc1ccc(OCCOC(=O)c2ccc(C#N)cc2)cc1	3474216	JQKVEPPESHGGDY-UHFFFAOYSA-N	281.311	3.103	30	40	CGEB	
O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1	13403854	WDZGGAFMGIOIQS-FLIBITNWSA-N	253.257	3.491	30	40	CGEB	
C=CCSc1nnc(/C=C/c2ccc(F)cc2)[nH]1	14173858	WJWXTTCGSCBKJN-VMPITWQZSA-N	261.325	3.392	30	40	CGEB	
Cc1ncoc1C(=O)[C@@H](C#N)c1nc(C(C)C)cs1	95468020	JGKGJHPFJKDQFY-SECBINFHSA-N	275.333	3.053	30	40	CGEB	
CCn1cc(C#N)c(=O)c2cc(F)c(N3CCCCC3)cc21	85346112	UKHIRZGYJRWINB-UHFFFAOYSA-N	299.349	3.022	30	40	CGEB	
NN=C1CSc2sc(=S)sc2SC1	5373254	KRRVNEYRYCGWFH-UHFFFAOYSA-N	266.463	3.052	30	40	CGEB	
CCSC(=O)/C(CC)=N/OCc1ccccc1	16922894	OJUSLZYYLVWEAZ-WYMLVPIESA-N	251.351	3.249	30	40	CGEB	
C/C(=C\CO[C@@H]1CCCCO1)CC[C@H]1OC1(C)C	16983179	FMBZWMIOKDYASM-DBLGQFABSA-N	254.370	3.434	30	40	CGEB	
O=C(O)COc1ccc(C=CC(=O)c2ccccc2)cc1	2049243841	RAWOIFJFAZJKMJ-UHFFFAOYSA-N	282.295	3.046	30	40	CGEB	
C=CCn1/c(=N/C(=O)CCC)sc2cccc(OC)c21	100909776	BPLDVFVDKUKZMF-NXVVXOECSA-N	290.388	3.125	30	40	CGEB	
C[N+]1(CC(=O)OCCCC2CCCCC2)CCCC1	1839511	YXEPXCZEWZUSHB-UHFFFAOYSA-N	268.421	3.131	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1C	102125980	OCKRPZFYVMYEKE-TVYUQYBPSA-N	280.327	3.024	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)c1cc(Cl)cc(Cl)c1	42359030	HFGXMHAUJLGJRM-MRVPVSSYSA-N	271.147	3.225	30	40	CGEB	
C=CCNC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1	22002068	GLJHNIBOCUTCKD-UHFFFAOYSA-N	290.750	3.230	30	40	CGEB	
Cc1cc2nnc(S[C@@H](C)C#N)n2c2ccccc12	3496030	LWVJCTAETOQWNG-JTQLQIEISA-N	268.345	3.195	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1ccc2ccccc2n1	3523562	KLXJMHZJDWDYQO-UHFFFAOYSA-N	288.306	3.463	30	40	CGEB	
N#Cc1ccc(N2Cc3cc(Cl)ccc3OCC2=O)cc1	65184306	JGWNBTZFWBRDLW-UHFFFAOYSA-N	298.729	3.137	30	40	CGEB	
COc1cccc(/C=N/OCc2ccc(C#N)cc2)c1OC	5471620	XFRXZVGHGISGDO-YBFXNURJSA-N	296.326	3.126	30	40	CGEB	
CC(C)[C@H](CCO)Nc1ccc(C#N)c(C(F)(F)F)c1	76061336	UAATXVDUBWBDHG-ZDUSSCGKSA-N	286.297	3.396	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@H]2c2ccccc2)cc1	242688149	VGLZIJRZVXYUFJ-BRWVUGGUSA-N	297.379	3.075	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3F)O[C@@H]2C1	242648766	RGKFCUQAWRLCBN-CJNGLKHVSA-N	293.338	3.061	30	40	CGEB	
N#Cc1c(-c2cncc(Br)c2)ccnc1Cl	256049592	AORWHQKQLWLJCQ-UHFFFAOYSA-N	294.539	3.431	30	40	CGEB	
CCOC(=O)[C@H](C#N)c1ccc(Cl)cc1Cl	44197736	NDTTZWBRDOOGMT-SECBINFHSA-N	258.104	3.164	30	40	CGEB	
C[C@H](C#N)OCCCC(F)(F)C(F)(F)Br	1083811093	VSGADJBOEPOGFG-ZCFIWIBFSA-N	292.070	3.318	30	40	CGEB	
C=CCCNC(=S)NC(=O)c1cccc2ccccc12	5830431	FDDPIXDZFVLBOD-UHFFFAOYSA-N	284.384	3.020	30	40	CGEB	
Cc1ccc(N)c(/N=C/c2ccccc2[N+](=O)[O-])c1	16930431	ROHYQHUCDZRZDN-CXUHLZMHSA-N	255.277	3.236	30	40	CGEB	
COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc(OC)c1	22016510	GSVOFGLOXPEEQI-APSNUPSMSA-N	298.294	3.026	30	40	CGEB	
O=C(/C=C/c1ccc(OC[C@@H]2CO2)cc1)c1ccccc1	13406562	PQPTYTNIRCXCAV-VGMNTSGFSA-N	280.323	3.360	30	40	CGEB	
C=CCOc1ccccc1C(=O)Nc1cccc(C#N)c1	32796435	LKPFYFBIHOSERT-UHFFFAOYSA-N	278.311	3.375	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1	32836471	KCBYAQNVIUWLMV-UHFFFAOYSA-N	289.294	3.466	30	40	CGEB	
CN(C)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1	106902408	VNGWUFSXFGJRPZ-YBEGLDIGSA-N	285.303	3.117	30	40	CGEB	
C[C@@H](NCc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2	52658430	LZPLZRAKSPOSLE-CYBMUJFWSA-N	294.354	3.180	30	40	CGEB	
OCC/N=C/c1sc(Cl)c(Cl)c1Cl	2262453	QRPUHMYGDSFYOD-QDEBKDIKSA-N	258.557	3.120	30	40	CGEB	
Cc1cc2ncn(-c3ccc([N+](=O)[O-])cc3C#N)c2cc1C	3443308	XJTMCNWCCGTJSI-UHFFFAOYSA-N	292.298	3.422	30	40	CGEB	
CC(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1	307048420	BZEFLOTYFQKBSE-UHFFFAOYSA-N	264.149	3.248	30	40	CGEB	
Cc1nn(C)c2ncc(N[C@H](C)c3ccc(C#N)cc3)cc12	95350767	CGVMRCOITKAECT-LLVKDONJSA-N	291.358	3.322	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccccc1	409043330	YYSPFLHPTQPEII-FXBPXSCXSA-N	288.166	3.401	30	40	CGEB	
CCCCOc1ccc(NC(=O)C(C)(C)OC)cc1C#N	225789352	PFNSIMHEZRBRSZ-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
COc1cc(SC)ccc1NC(=O)C1(C#N)CCCC1	192970386	ZLTLVFHAKSMKIL-UHFFFAOYSA-N	290.388	3.440	30	40	CGEB	
N#Cc1cc(C(F)(F)F)ccc1N1CC[C@]2(CCOC2)C1	95965329	RLMUFLVAROGUMJ-AWEZNQCLSA-N	296.292	3.194	30	40	CGEB	
CC1(C)OB(c2ccc3scc(C=O)c3c2)OC1(C)C	200724728	RRIODKDVZIEEGE-UHFFFAOYSA-N	288.177	3.013	30	40	CGEB	
CNC(=S)N/N=C/c1ccc2c([nH]c3ccccc32)c1C	1717241	NBYQBDJWVAGORU-GIJQJNRQSA-N	296.399	3.057	30	40	CGEB	
C=CCSc1nnc(NC(=O)NC2CCCCC2)s1	4851321	BHGHBHWAPJKLDD-UHFFFAOYSA-N	298.437	3.270	30	40	CGEB	
COc1ccccc1/N=C/c1c(O)c2ccccc2oc1=O	101279319	LJWNANVNQZFAGA-VCHYOVAHSA-N	295.294	3.258	30	40	CGEB	
N#C[C@H]1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	4903600	SORVBLCYHAALRU-OAHLLOKOSA-N	292.298	3.101	30	40	CGEB	
CCC[C@H]1NC(=O)N(c2ccccc2)C(C)=C1C(C)=O	107941452	UADLIFFHTHZDDJ-CQSZACIVSA-N	272.348	3.248	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/N=C\c2ccco2)ccc1Cl	8637380	XQESYUJVTAZDTM-GOBHWCIESA-N	277.667	3.294	30	40	CGEB	
C#CCn1/c(=N/C(=O)CCCC)sc2cccc(F)c21	100877853	VCXVFWMPXXLTBP-ICFOKQHNSA-N	290.363	3.093	30	40	CGEB	
N#Cc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	20666521	DHFWQLMHVVPUPY-UHFFFAOYSA-N	253.261	3.079	30	40	CGEB	
COc1cccc2cc(C(=O)/C=C/c3csnn3)oc12	44025954	NIJSHJLKLUMRHH-AATRIKPKSA-N	286.312	3.189	30	40	CGEB	
CCc1nnc(CSc2nc(C)c(C)c(C)c2C#N)o1	12750696	ZYWIIVHWBLAPDN-UHFFFAOYSA-N	288.376	3.116	30	40	CGEB	
CC(=O)Nc1ccccc1OCc1ccc(C#N)cc1F	11148190	MOCUATPAIUJXRF-UHFFFAOYSA-N	284.290	3.235	30	40	CGEB	
Cc1c(/N=C/c2cc(C)n(C)c2C)cccc1C(=O)O	408781871	FPGBUTZRJIXLMQ-RQZCQDPDSA-N	270.332	3.399	30	40	CGEB	
C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C	3485787	MKZQPAOJNJDZOB-MRVPVSSYSA-N	278.768	3.140	30	40	CGEB	
C/C(O)=N/C(=N\c1ccccc1C)Nc1nc(C)cc(C)n1	4046714	UIJMZLXNNMNTIA-UHFFFAOYSA-N	297.362	3.478	30	40	CGEB	
CN(C)c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1	14359933	ZAXLSVWBGAHBRP-GZTJUZNOSA-N	299.330	3.212	30	40	CGEB	
Cc1ncc(CN(C)c2ccc(F)cc2C#N)s1	71893828	LQIAYXUDJFJJOS-UHFFFAOYSA-N	261.325	3.099	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2ccc3ncccc3c2)cn1	68723078	JTWZVDOFUYMNAF-SOFGYWHQSA-N	277.327	3.347	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)[C@H]1C[C@@H]1c1ccco1	78665211	ORWIWLYVBGEXPG-STQMWFEESA-N	297.358	3.450	30	40	CGEB	
C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCCC1	226278522	OZBMWERDAMJEGR-UHFFFAOYSA-N	296.370	3.420	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc(N2CCC(C)CC2)nc1	96403508	DGZZEEVYRAITMS-UHFFFAOYSA-N	299.418	3.132	30	40	CGEB	
O=C(O)c1cccc(N/N=C/C=C/c2ccccc2)c1	13351344	CCZSNDTXFKQNMH-NSYQEJESSA-N	266.300	3.496	30	40	CGEB	
Cc1nc(N2CCCCC2)c(C#N)c2c1COC(C)(C)C2	19118143	KOMCVYRZKFVNKN-UHFFFAOYSA-N	285.391	3.103	30	40	CGEB	
Cc1ccc(OC2CCN(CCC#N)CC2)cc1C	51404065	ZSPDQPOTIAEILT-UHFFFAOYSA-N	258.365	3.060	30	40	CGEB	
O=C(O)/C(O)=C/C(=O)c1ccc(Oc2ccccc2)cc1	101510005	SFCTWMXOJGKNNX-GDNBJRDFSA-N	284.267	3.188	30	40	CGEB	
Cc1ccc(OCC(=O)Oc2ccc(C#N)cc2)cc1C	7658258	VVVYWWUQBPDGNO-UHFFFAOYSA-N	281.311	3.160	30	40	CGEB	
CN(C)c1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1	109149400	KRKNJFXGGNOVOG-YBEGLDIGSA-N	285.303	3.117	30	40	CGEB	
COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1O	10118725	LJYOKQIZGBWYHR-VCHYOVAHSA-N	290.750	3.178	30	40	CGEB	
Cc1ccoc1C(=O)[C@@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	106867760	NVIJAAFZQXYZSO-FQUUOJAGSA-N	285.343	3.306	30	40	CGEB	
Cc1cccc(/N=C\c2cn(CC(N)=O)c3ccccc23)c1	409386421	TVNXIGWSVNDFES-JMIUGGIZSA-N	291.354	3.186	30	40	CGEB	
C=CCNC(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1	92760151	MKIGQLDYZWFDAU-RDJZCZTQSA-N	270.376	3.283	30	40	CGEB	
CC[C@H](C)NC(=O)Nc1cccc(OCCCC#N)c1	47734852	JFBIGAWWWKDJKA-LBPRGKRZSA-N	275.352	3.289	30	40	CGEB	
CCCCCCCCNC(=O)c1ccccc1C(=O)O	1700290	NRHPZGCFLLISEZ-UHFFFAOYSA-N	277.364	3.475	30	40	CGEB	
C[C@@]12CC3CC(CNC(=N)CS)(C1)C[C@](C)(C3)C2	5007979	FYHWBKXCPOZIBZ-LCBVDAKKSA-N	266.454	3.480	30	40	CGEB	
Cc1ccc(CNc2ccc([N+](=O)[O-])cc2C#N)cc1	6331828	CKZHRHMEUSTYCG-UHFFFAOYSA-N	267.288	3.387	30	40	CGEB	
COc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2F)c1O	346961	SABODOOCZLGHFZ-LZYBPNLTSA-N	290.250	3.199	30	40	CGEB	
C=CCNC(=S)Nc1cc2cccnc2c2cccnc12	104351621	PWXDMKFPXWSMJY-UHFFFAOYSA-N	294.383	3.255	30	40	CGEB	
N#CC1(c2ccc(Br)cc2)CCOCC1	34940469	JZDNPILAONHWIH-UHFFFAOYSA-N	266.138	3.021	30	40	CGEB	in-vitro
N#CCCCC(=O)c1ccccc1I	2392834	UFTSOCZKRBRZBR-UHFFFAOYSA-N	299.111	3.168	30	40	CGEB	
C[C@H](C#N)Sc1nnc(Nc2ccccc2F)s1	3469276	TYGJKLCPUVVSJG-SSDOTTSWSA-N	280.353	3.425	30	40	CGEB	
CCCCn1c(S[C@H](C)C#N)nc2ccccc2c1=O	3492757	BGFAKCWXSMFNHO-LLVKDONJSA-N	287.388	3.201	30	40	CGEB	
CCc1ccc(-c2csc(NC(=O)CC#N)n2)cc1	3887028	PUGUZEMBITVCIG-UHFFFAOYSA-N	271.345	3.225	30	40	CGEB	
CCOC(=O)[C@]1(CC)O[C@H]1c1ccc(OC(C)C)cc1	4025855	CPULGGJHRZOUPJ-GOEBONIOSA-N	278.348	3.257	30	40	CGEB	biogenic
C=CCN1C=CC=C/C1=C\C=C1C=CC(=NC(C)=O)C=C1	409415921	BBIUZTIRLBFWSF-YUQNEFFNSA-N	278.355	3.482	30	40	CGEB	
CCOc1cc(C(=O)Nc2ccc(C#N)cc2)ccc1OC	8921598	SMLMRGLLSFPMQU-UHFFFAOYSA-N	296.326	3.218	30	40	CGEB	
CS[C@@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1	97144976	CTDIVIARZHHHLS-NWDGAFQWSA-N	277.349	3.162	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1	44225590	NBGKLIFVYRYWTO-UHFFFAOYSA-N	255.104	3.236	30	40	CGEB	
C=CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	5745790	HGHJFSXVAMPZOK-UHFFFAOYSA-N	287.384	3.376	30	40	CGEB	
CCCC(=O)O/N=C(\c1ccccc1)c1cccnc1	16637237	KDZWQAUPTAXVPC-FBMGVBCBSA-N	268.316	3.177	30	40	CGEB	
CN(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	6247465	KRKNJFXGGNOVOG-MHWRWJLKSA-N	285.303	3.117	30	40	CGEB	
CN(C)C[C@H](C(=O)/C=C/c1ccccc1)C(C)(C)C	1610811	ZSIVVWYUUVQESE-AYJWMTRPSA-N	259.393	3.493	30	40	CGEB	
CCn1cc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cn1	9224902	HEWUPJLZRPVHDY-DLBZAZTESA-N	293.374	3.291	30	40	CGEB	
COc1ccc(/C=N/c2cccc(C#N)c2)cc1O	95999	JBBDZPWRQMUXQN-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
COc1ccc(Nc2nc(C)c(/C(C)=N\O)s2)cc1	100938019	IMVAMZGOBNYUEB-SXGWCWSVSA-N	277.349	3.402	30	40	CGEB	
N#C[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1	1616797	FYHOXDPIXUCNSV-CQSZACIVSA-N	298.729	3.155	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1C	7638288	JUEROEFQQJLJLQ-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
N#Cc1ccc(/C=C/c2csc(-c3ncccn3)n2)nc1	44978001	NTSNYIRFTYLZIR-SNAWJCMRSA-N	291.339	3.037	30	40	CGEB	
COc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1	6008877	APPBXSQDJFVEDQ-ZDUSSCGKSA-N	291.310	3.062	30	40	CGEB	
N#Cc1ccc(Oc2ncccc2[N+](=O)[O-])c(Cl)c1	8729345	CFNQBJYYCDCUFZ-UHFFFAOYSA-N	275.651	3.307	30	40	CGEB	
CC(=O)c1ccc(-c2ccc(C(=O)O[C@H](C)C#N)o2)cc1	5540568	YECGNTJEZBNLII-SNVBAGLBSA-N	283.283	3.218	30	40	CGEB	
O=C(/C=C/Nc1ccnn1C1CCCCC1)C(F)(F)F	7975057	JRYOHRNXHYVKAQ-SOFGYWHQSA-N	287.285	3.445	30	40	CGEB	
Cc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1[N+](=O)[O-]	9448203	DJLJLYYDAJKCBS-UHFFFAOYSA-N	295.298	3.222	30	40	CGEB	
CC(C)NC1CCN(c2cc(Cl)ccc2C#N)CC1	71914519	FYTGOMTUHKWVTM-UHFFFAOYSA-N	277.799	3.178	30	40	CGEB	
CO[C@@H](C)CC(=O)C1=C(C)[C@@H](OC(C)=O)CCC1(C)C	22047529	DXMNIZXYQAHBFF-HZMBPMFUSA-N	282.380	3.049	30	40	CGEB	in-vitro
COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(C)c2C)c1	408779127	RVFFDTLNWRMMFC-VCHYOVAHSA-N	284.359	3.488	30	40	CGEB	
COc1ccc(F)cc1[C@H](C)Nc1cc(C#N)ccn1	330031797	DMHIKVCUBHLGNG-JTQLQIEISA-N	271.295	3.274	30	40	CGEB	
C[C@H](/C(O)=N/S(=O)(=O)c1ccsc1)c1ccccc1	97107097	VSKCJDNDKCFOJS-JTQLQIEISA-N	295.385	3.197	30	40	CGEB	
CC[N+](/C=C/C(=O)c1ccc(F)cc1)(CC)CC	160493	ZWMGBWPAHJCWAO-VAWYXSNFSA-N	250.337	3.399	30	40	CGEB	
Cn1c(Cl)c(/C=N/OC(=O)C2CC2)c2ccccc21	4052049	ZPFVHYAMQGDIJD-LZYBPNLTSA-N	276.723	3.119	30	40	CGEB	
O=[N+]([O-])C(/C=N\c1ccccc1)/C=N/c1ccccc1	17222853	ZFFRVJHQMDFHLH-QJWWANOYSA-N	267.288	3.437	30	40	CGEB	
CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(F)cc2)c1	32502250	IJECWMMVNHLNCG-XBXARRHUSA-N	299.301	3.386	30	40	CGEB	
c1csc(C/N=C2/SC[C@H]3CCCCN23)c1	102220698	DOTLZQHKZGKFNC-LRZCVGBLSA-N	252.408	3.205	30	40	CGEB	
N#C[C@H](Cc1cccnc1)C(=O)Nc1ccccc1Cl	419699	YGIHKPGMVBRTIX-LBPRGKRZSA-N	285.734	3.056	30	40	CGEB	
Cc1cc(Oc2cccc(N)c2)nc(Cl)c1C#N	12446187	SRJGRUXQEZLGDY-UHFFFAOYSA-N	259.696	3.290	30	40	CGEB	
Cc1ccc(C(=O)c2noc3cc(C#N)c(C#N)cc23)cc1	78546311	MUMDQTNKJPUIFT-UHFFFAOYSA-N	287.278	3.111	30	40	CGEB	
Cc1cc(C(=O)CC#N)c(C)n1CCc1ccccc1	3334974	DTDJIHQSCUEWAH-UHFFFAOYSA-N	266.344	3.444	30	40	CGEB	
ON=Cc1cccn1-c1cccc(Br)c1	409009211	CABJBILZHOAOEL-UHFFFAOYSA-N	265.110	3.048	30	40	CGEB	
C=CCCCCCCCCc1nc(SCC(=O)O)n[nH]1	5830619	VUNWJGHPLRSQGI-UHFFFAOYSA-N	297.424	3.441	30	40	CGEB	
N#Cc1ccccc1NCC(=O)Nc1ccccc1Cl	9157365	DNHGKSBMPBMUTH-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
N#Cc1csc(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)c1	84113766	BGXNJGMPPWKKLX-QWHCGFSZSA-N	274.389	3.318	30	40	CGEB	
CCc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1	28350257	MYIASGVSUUETQY-SILNSSARSA-N	293.414	3.405	30	40	CGEB	
COc1ccccc1NC(=O)Nc1ccc(OCC#N)cc1	24689534	BKLHVHQFNMUTBX-UHFFFAOYSA-N	297.314	3.242	30	40	CGEB	
CC1(C)OB(c2ccc(Cl)c(F)c2Cl)OC1(C)C	217379264	DBOCBPFDHRMICA-UHFFFAOYSA-N	290.958	3.432	30	40	CGEB	
Cc1nc(N)nc(Cc2ccc(Cl)cc2Cl)c1C#N	223698530	AJVHRWGRXRVRSA-UHFFFAOYSA-N	293.157	3.137	30	40	CGEB	
N#Cc1ccc(C(=O)c2cnc3ccccc3c2)cc1	45028944	SVSNMICTLGLMEM-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
C/C(=N\O)c1ccc(OCc2ccccc2)cc1O	5370738	ZLLVNNHXGHMYFB-LFIBNONCSA-N	257.289	3.169	30	40	CGEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(C(C)C)cc2)C(=O)O1	3582027	PAIDIMCPHCRYGD-NADMHLTPSA-N	298.338	3.038	30	40	CGEB	
CC1(C)OB(c2cc(Cl)c3ncccc3c2)OC1(C)C	1776011289	QWKQLDKUKVBFFN-UHFFFAOYSA-N	289.571	3.187	30	40	CGEB	
C#CCN1CCCC[C@H]1/C(O)=N/CC1CCCCC1	40134986	ZELLFQCKRAUMPO-HNNXBMFYSA-N	262.397	3.011	30	40	CGEB	
CO[C@@H]1C=C(C)C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340783	IJAYSYATJRPHJQ-LSDHHAIUSA-N	297.314	3.077	30	40	CGEB	
C=CCc1ccc(OCCCn2ccnc2)c(OC)c1	4910177	TWYOXYLTENYLFI-UHFFFAOYSA-N	272.348	3.089	30	40	CGEB	
COc1ccc(OC)c([C@H](C)NCc2ccccc2C#N)c1	32836295	FQFJRIKPLZVGPR-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
COc1cc2ccccc2cc1C(=O)OCCCC#N	21712443	HLCDZJMQJNROQE-UHFFFAOYSA-N	269.300	3.309	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1	102899440	KORRGCAWCXHUDW-MPGHIAIKSA-N	288.411	3.041	30	40	CGEB	
C=CCC[C@](C)(O)[C@@H](C=C)S(=O)(=O)c1ccc(C)cc1	2074677	GQSZERMEGSGPFS-CVEARBPZSA-N	294.416	3.041	30	40	CGEB	
Cc1n[nH]c2c1[C@@H](c1ccc(C#N)cc1)SCC(O)=N2	44891988	RXUMQEYMXVTRKX-CYBMUJFWSA-N	284.344	3.014	30	40	CGEB	
Cc1cc(C)c(C#N)c(S[C@@H](C(=O)O)c2ccccc2)n1	6390224	RYCOWBUMDXEGEJ-CQSZACIVSA-N	298.367	3.488	30	40	CGEB	
C(=N/NC1=Nc2cccc3cccc1c23)\c1cccnc1	6438308	JIMLXYXCMRNIKK-YBFXNURJSA-N	272.311	3.250	30	40	CGEB	
C/C(=N\N1CCN(C)CC1)c1cccc(-c2ccccc2)c1	98055558	RLSOJFBXLSRGHY-CAPFRKAQSA-N	293.414	3.325	30	40	CGEB	
CC#CCCCCNc1cccc(-c2n[nH]c(C)n2)c1	95945460	QVDMODICIAMOLB-UHFFFAOYSA-N	268.364	3.386	30	40	CGEB	
CCc1ccc(NC(=O)[C@H]2CCCO[C@H]2CC)c(C#N)c1	521394044	SKNUKRCXNCJSMC-HOCLYGCPSA-N	286.375	3.264	30	40	CGEB	
CC(C)Cc1ccccc1CNC(=O)N[C@@H]1CC[C@H](C#N)C1	528027802	VGGANTYRLMKSQC-WMLDXEAASA-N	299.418	3.377	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)CCCC2	41460072	JWIBBJIYIGLMKH-UHFFFAOYSA-N	284.746	3.446	30	40	CGEB	
O=C(O)/C=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95682097	AYHWXFOMIRCWPY-ROFOPDMZSA-N	290.081	3.095	30	40	CGEB	
CCCCc1c(C)[n+]([O-])c(C)n1[C@@H]1CCCC/C1=N\O	5421384	UUWHDUUOYCGCMB-WTNDLDAUSA-N	279.384	3.026	30	40	CGEB	
N#Cc1ccccc1NC(=O)CCc1ccccc1	266394	XNIDWQUHFXIDEG-UHFFFAOYSA-N	250.301	3.130	30	40	CGEB	
CCC[C@H](O)C#C[C@](C)(O)c1ccc2ccccc2c1	3156550	KBVCLWTWULUYFW-ROUUACIJSA-N	268.356	3.212	30	40	CGEB	
N#CCSc1nnc(-c2ccc(Br)cc2)o1	4130297	QPVMQLXDMSHJTA-UHFFFAOYSA-N	296.149	3.115	30	40	CGEB	
O=C1[C@@H]2C3=C(CCCC3)[C@@H]1[C@@]13CCCCC1=CC(=O)[C@H]23	100994933	VBRRZGIQBUMTMW-KYHPRHEASA-N	268.356	3.371	30	40	CGEB	
COc1ccccc1CN/N=C/c1ccc(Cl)cc1	20761903	XVVAYJSIJSLFGF-LICLKQGHSA-N	274.751	3.472	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2cccc(Br)c2)cn1	49151469	APEMFUWXFJLPGP-AATRIKPKSA-N	291.148	3.079	30	40	CGEB	
Cc1cc(C(=O)OCc2cccc(C#N)c2)c(C)o1	4930575	MNXKFMIDSBADDD-UHFFFAOYSA-N	255.273	3.125	30	40	CGEB	
CC(=O)Nc1ccc(N/C=C2/CCC[C@H](C)C2=O)cc1	409178178	FJGGSRZTIREMCE-KBICQTFXSA-N	272.348	3.330	30	40	CGEB	
C=CCCCCCCCCC(=O)N1CCN(C)CC1	31688062	VWWITCGPQFEFEY-UHFFFAOYSA-N	266.429	3.067	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2ccc(N)cc2C)o1	73640345	CUQZJZDAQZPGNU-UHFFFAOYSA-N	257.289	3.180	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@H]21	253371224	ANBLQHJFKCGVBK-ZQAIGRKTSA-N	256.389	3.245	30	40	CGEB	
O=C(Nc1ccc(Cl)cc1)O/N=C\c1ccccn1	5022073	FHZKIAZAJKTVSX-SXGWCWSVSA-N	275.695	3.318	30	40	CGEB	
Cc1nc2ccccc2c(=O)n1/N=C\c1ccccc1Cl	5706448	ISLGHJROOAYBMJ-ZDLGFXPLSA-N	297.745	3.241	30	40	CGEB	
Cc1nc(OCCN2CCCCC2)c(C#N)c2c1CCCC2	12321206	QSOJDUMDNQZZOG-UHFFFAOYSA-N	299.418	3.005	30	40	CGEB	
CCCCCC/C(=N\O)c1ccc(OCC(=O)O)cc1O	5417918	VTBCPEHTHYWOFM-DTQAZKPQSA-N	295.335	3.004	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1ccc(C(F)(F)F)nc1	40489171	MKTNXDLPTYRYDA-UHFFFAOYSA-N	272.270	3.139	30	40	CGEB	
CN(CCC#N)C(=O)Nc1ccc(Cl)c(Cl)c1	1736537	KOPYQWNYQYADIG-UHFFFAOYSA-N	272.135	3.371	30	40	CGEB	
C=CC[C@]1(NCCc2ccccc2)C[C@H](C)N(C)C[C@H]1C	33936052	HOFFNRHAINUGIB-AOIWGVFYSA-N	286.463	3.494	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Nc1ccc(Cl)cc1	100950461	QWPSSFODOYNRHA-JLGXFFMNSA-N	250.729	3.381	30	40	CGEB	
CCc1ccsc1/C(O)=N/c1nc(-c2ccccn2)n[nH]1	58282767	MVENTPGDPDFFGT-UHFFFAOYSA-N	299.359	3.127	30	40	CGEB	
COCCNc1oc(-c2cccc3ccccc23)nc1C#N	2428126	LUXIMORQEQHSAY-UHFFFAOYSA-N	293.326	3.425	30	40	CGEB	
N#CCCCSc1nc(/C=C/c2cccs2)n[nH]1	12813059	WQERSYDXMYMDNC-AATRIKPKSA-N	276.390	3.432	30	40	CGEB	
OCCC/N=C1/CCCc2c1[nH]c1ccc(Cl)cc21	13686320	YWBQHOYTDQRWCP-VKAVYKQESA-N	276.767	3.329	30	40	CGEB	
CCn1cccc1/C=N/c1ccc(C(=O)OC)cc1C	408940550	UYQMVEOFFNQUEP-GZTJUZNOSA-N	270.332	3.354	30	40	CGEB	
CCc1ccc(NC(=O)CSc2ncccc2C#N)cc1	7051396	XRFGUYADHXCLSH-UHFFFAOYSA-N	297.383	3.246	30	40	CGEB	
CCOc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1	95095951	ODCNPNSDKXHUQC-NEPJUHHUSA-N	276.254	3.104	30	40	CGEB	
Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C#N)cc1	242648334	QSTGWVKYSXBYKK-GVDBMIGSSA-N	297.379	3.075	30	40	CGEB	
Cc1cc(N/N=C/c2ccc(O)c(O)c2)nc2ccccc12	5006863	PBQNUGROSFQNQN-VCHYOVAHSA-N	293.326	3.400	30	40	CGEB	
COC(=O)/C=C/c1ccc(OCc2cccc(C#N)c2)cc1	20133962	TUZXCMGDUDZKPU-JXMROGBWSA-N	293.322	3.323	30	40	CGEB	
N#Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1	426564	SACGPEXZDQALJT-UHFFFAOYSA-N	281.315	3.067	30	40	CGEB	
COc1ccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1	1718716	SNJBFUOPFGABIB-KRWDZBQOSA-N	290.322	3.387	30	40	CGEB	
CC(C)c1noc(CN(Cc2ccc(C#N)cc2)C(C)C)n1	58289827	UZKBWOFUQFVQAH-UHFFFAOYSA-N	298.390	3.475	30	40	CGEB	
Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1	3413875	XNNHLWHBSCWGJP-UHFFFAOYSA-N	289.385	3.054	30	40	CGEB	
O[C@@]1(C#CCN2CCCCC2)c2ccccc2[C@H]2CCC[C@@H]21	5044022	WTAZDFHOPHONGU-HOJAQTOUSA-N	295.426	3.261	30	40	CGEB	
COc1ccc(C(=O)[C@H](C)Oc2ccccc2C#N)cc1	5216116	PNVLJVCNCDVTJY-LBPRGKRZSA-N	281.311	3.217	30	40	CGEB	
CC(C)Nc1sc(-c2ccncc2)c(N)c1C#N	71297153	KAVNBLFFFYLIAV-UHFFFAOYSA-N	258.350	3.084	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1cccc(N(C)C(C)C)c1	97141425	BSLZQQJZBWCQRM-CYBMUJFWSA-N	288.395	3.345	30	40	CGEB	
CCN(CCC#N)C(=O)[C@H](C)CCc1cccc(F)c1	84774706	NZCAWFQFFXDFMY-CYBMUJFWSA-N	276.355	3.157	30	40	CGEB	
C/C(=N/Nc1ccccc1)[C@H]1Cc2ccccc2C(=O)O1	33480824	XCIQJRYPEUYQCB-UWCCDQBKSA-N	280.327	3.256	30	40	CGEB	
C=CCNC(=O)c1ccc(CN2CCc3ccccc32)cc1	216277651	RUSSCRZRUKQWOZ-UHFFFAOYSA-N	292.382	3.165	30	40	CGEB	
N#CCN[C@H](c1ccccc1C(F)(F)F)C(F)(F)F	183331979	PQHKWIZUHJWSJW-SECBINFHSA-N	282.187	3.422	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@@H]1c1ccsc1	48249808	FGUIVRQXNFRZLV-CYBMUJFWSA-N	255.346	3.356	30	40	CGEB	
C[C@H]1OCC[C@H]1SCc1cc(F)ccc1C#N	95974145	HSOZSRLWPYMRRO-NOZJJQNGSA-N	251.326	3.108	30	40	CGEB	
C=CCCc1nc([C@H](NC(=O)OC(C)(C)C)C2CC2)no1	96406058	PCNWSSDBKXOXNA-GFCCVEGCSA-N	293.367	3.164	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1cc(Cl)ccc1OC	95631522	UBDOUJHRXLKFNE-LLVKDONJSA-N	268.740	3.099	30	40	CGEB	
C[C@H]1OCC[C@@H]1SCc1ccc(F)c(C#N)c1	95974123	PYAKJISGIQYFTN-RNCFNFMXSA-N	251.326	3.108	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)c1ccc(N)c(C)c1	96402470	MQHACSDOWSKZRH-UHFFFAOYSA-N	286.400	3.467	30	40	CGEB	
CN(C)c1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1	357921	XRODPPRFVJSLBS-FOWTUZBSSA-N	292.338	3.097	30	40	CGEB	
C[C@H](OC(=O)C(F)(F)F)C1=C(Cl)CC(C)(C)CC1=O	5275173	OZVZJJWWDYRHIX-LURJTMIESA-N	298.688	3.362	30	40	CGEB	
COc1ccc([C@H]2O[C@]23CCc2ccccc2C3=O)cc1	163815	CBVVFQBKKXIOPB-MSOLQXFVSA-N	280.323	3.334	30	40	CGEB	
N#C[C@@H](C(=O)c1ccc(F)cc1)c1nc2ccccc2[nH]1	912707	SUOKCYQWQYMDCX-LBPRGKRZSA-N	279.274	3.192	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C)cc1	100833701	BLUQANQXLGWIGM-KNTRCKAVSA-N	292.342	3.186	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1	100944379	GXTOZPRCZVUZTQ-YAJBTMAUSA-N	277.327	3.428	30	40	CGEB	
N#Cc1ccc(SCc2cn3ccccc3n2)cc1	387402	GCAOUDUJPGNDMS-UHFFFAOYSA-N	265.341	3.498	30	40	CGEB	
CCCCOc1ccc(Br)cc1/C=N\O	102222009	WLBXZPRDMVNZQN-JYRVWZFOSA-N	272.142	3.436	30	40	CGEB	
CC(C)C(=O)Nc1cccc(CNc2ncccc2C#N)c1	24211559	CQKWMNWUHQQQLZ-UHFFFAOYSA-N	294.358	3.160	30	40	CGEB	
CCc1ccc(C(=O)COc2cccc(C#N)c2)cc1	3328273	ATRBBJGMUTVUAG-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(F)c1	3568518	CMPUGVCYABFWPS-UHFFFAOYSA-N	258.208	3.398	30	40	CGEB	
COc1ccc(O)c(C(=O)/C=C/c2ccc(F)cc2)c1	4317029	QVIJGFSGILDJKE-XBXARRHUSA-N	272.275	3.436	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)NCc1ccc2c(c1)OCO2	409353801	RTXMLDWLQICGKR-YRNVUSSQSA-N	299.326	3.193	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc(F)c(F)c2)c1	19512219	DYDXYJIYMREEPY-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C[C@]1(C#N)CCCN(C(=O)Cc2ccc3c(c2)CCCC3)C1	96010275	QWHHZIGHOPNYIE-LJQANCHMSA-N	296.414	3.260	30	40	CGEB	
CCC(CC)c1nc(Br)c(C#N)c(N)c1C#N	96336754	ZGQAWAXRROKHRW-UHFFFAOYSA-N	293.168	3.073	30	40	CGEB	
CCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	95942559	ZRYKCIVBDCFCBI-UHFFFAOYSA-N	261.318	3.110	30	40	CGEB	in-vitro
N#Cc1cccc(Cl)c1NC[C@H]1CSCCS1	75109960	MGZHMCMQIBOMEJ-JTQLQIEISA-N	284.837	3.472	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	226256825	GFQBTCFOTIVFLS-VQHVLOKHSA-N	297.266	3.044	30	40	CGEB	
CN(C)/C=C/C=C/C=C1/CCC/C(=C\C=C\N(C)C)C1=O	49586603	NRJNKEWIQGWMPD-PFKLRJQQSA-N	286.419	3.299	30	40	CGEB	biogenic
CCC/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16927837	NMIPEUUEPDMRAB-UKTHLTGXSA-N	280.284	3.481	30	40	CGEB	
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1C	19536864	ITNXWALNHFNUCG-UHFFFAOYSA-N	283.371	3.408	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccccc1F	1424266	WCKOFZONACONLS-LLVKDONJSA-N	288.318	3.499	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1nc2ccccc2s1	4330542	UFDAJCYPQSTXHE-UHFFFAOYSA-N	285.353	3.482	30	40	CGEB	
N#Cc1ccc(NC[C@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	100971325	XQGMYWDHBFAEFE-RAIGVLPGSA-N	271.320	3.315	30	40	CGEB	
N#Cc1cccc(COC(=O)c2ccc(Cl)c(N)c2)c1	10876457	WXCOSYYRKLWIME-UHFFFAOYSA-N	286.718	3.151	30	40	CGEB	
CC(C)(C(=O)c1cccs1)/[N+]([O-])=C/c1ccccc1	2371868	JQNQGSGHNLPRKU-WJDWOHSUSA-N	273.357	3.339	30	40	CGEB	
C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccn1	8053722	ZCGOPSOCMIMPJC-JTQLQIEISA-N	268.276	3.035	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)o1	5322605	YWGAZAVYOUBZMH-CMDGGOBGSA-N	252.273	3.360	30	40	CGEB	
C#Cc1cccc(N(C(=O)Cc2ccc(C)nc2)C(C)C)c1	69622086	ROOONVMMIHKLJX-UHFFFAOYSA-N	292.382	3.355	30	40	CGEB	
Cc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1	15580220	NVDBBUCZTDRRNT-UHFFFAOYSA-N	275.695	3.069	30	40	CGEB	
CCOc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1	8754805	FJRYBDMOWWUXDZ-UHFFFAOYSA-N	294.354	3.229	30	40	CGEB	
O/C(CC(c1ccccc1)c1ccccc1)=N/c1nnn[nH]1	33384767	YCVQVTALQCFVCU-UHFFFAOYSA-N	293.330	3.010	30	40	CGEB	
C#Cc1cccc(NC(=O)[C@H](C)c2c(C)noc2C)c1	89526225	DJGKYWGGESIWIQ-SNVBAGLBSA-N	268.316	3.015	30	40	CGEB	
CCOC(=O)c1ccccc1/N=C/c1cccc(OC)c1O	44835923	CTQNILWLVYXCLA-WOJGMQOQSA-N	299.326	3.328	30	40	CGEB	
O=C(c1ccc(F)c(F)c1)C(F)(F)C(F)(F)F	95916686	CQEYCVFCSZDJKW-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
CC[C@@H]1CCCCN1CC(=O)N(CCC#N)c1ccccc1	69537253	HRAXSKGAAYNHDO-MRXNPFEDSA-N	299.418	3.198	30	40	CGEB	
N#CCN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1	13816393	KWBQFDMCWGGSEX-GVDBMIGSSA-N	288.366	3.017	30	40	CGEB	
O/N=C1\CCC=CCC[C@@H]1N1CCN(c2ccccc2)CC1	18091263	CZTYZCMXEBAZAE-YUOCMKQHSA-N	299.418	3.138	30	40	CGEB	
O=C1C(=C[C@H]2C[C@@H]3C=C[C@H]2C3)C(=O)c2ccccc21	19074790	YVPCMEYEDBYDCV-GRYCIOLGSA-N	250.297	3.204	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccn1	16958641	ZKSCCNZKLCCYNG-LDADJPATSA-N	284.388	3.101	30	40	CGEB	
N#Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1	296899	BANZPFMIBRSFOC-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
C=CCNc1scc(-c2ccccc2)[n+]1CC=C	3190815	ZKFBRJUUZAVMFD-UHFFFAOYSA-O	257.382	3.487	30	40	CGEB	
C=CCn1c(C)nnc1S[C@H](C#N)Cc1ccc(C)cc1	60696151	YIGKQVZODBKZCS-HNNXBMFYSA-N	298.415	3.308	30	40	CGEB	
CCCCCCCCCCC[C@H](NC(C)=O)C(=O)O	100302741	AFNMDHNYMYZBIO-AWEZNQCLSA-N	271.401	3.497	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1C(=O)O	409353673	PIVAFTWWTVYOTF-MDZDMXLPSA-N	285.299	3.485	30	40	CGEB	
NC(=O)Cn1cc(/C=N\c2ccccc2F)c2ccccc21	409386995	YHPFOSPPCDAFAP-UKWGHVSLSA-N	295.317	3.016	30	40	CGEB	
CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2	8681735	BVNPGFWERSPEDX-UHFFFAOYSA-N	276.405	3.157	30	40	CGEB	
COc1ccc(N/C=C2/CCCCC2=O)cc1OC	18038321	XTVJJWRDXABFOY-KHPPLWFESA-N	261.321	3.143	30	40	CGEB	
O/N=C/c1cccc(OCc2cnc(Cl)s2)c1	5750019	ZXOGENNHLASRMW-LHHJGKSTSA-N	268.725	3.184	30	40	CGEB	
C[C@@H](CC(=O)NC1(C#N)CC1)c1ccccc1C(F)(F)F	96423745	KNEBKLYWAMCFAO-JTQLQIEISA-N	296.292	3.371	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1cccc(O)c1)CO2	96993444	CATGSUXPDOTSMB-GHXNOFRVSA-N	282.295	3.060	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/c2ccc(F)cc2)cc1)C(=O)O	39557387	YNTWAPPXBOLYKS-HPAYWCODSA-N	287.290	3.428	30	40	CGEB	
N#CCSCCCN1CC=C(c2ccc(O)cc2)CC1	74980981	MTUVMAGVRVJVMF-UHFFFAOYSA-N	288.416	3.128	30	40	CGEB	
Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)F	96508992	GCFCFXFFXLFEPZ-UHFFFAOYSA-N	291.166	3.481	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc(Cl)cc2N)cc1	14074255	AUOOKSAUGZDWPL-UHFFFAOYSA-N	286.718	3.151	30	40	CGEB	
Cc1nnc(S)n1/N=C/c1ccc(Cl)cc1Cl	5410202	IJIUGXMEYGGTJC-WLRTZDKTSA-N	287.175	3.064	30	40	CGEB	
C/C(=N\NC(=S)NCCc1ccccc1)c1ccccc1	16737556	JMXNBSXJTJCZII-XMHGGMMESA-N	297.427	3.117	30	40	CGEB	
OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2510184	UWJBHKXJMSHKKD-UHFFFAOYSA-N	268.156	3.068	30	40	CGEB	
CC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N	1571710	DPNUOHPAOKOTDH-UHFFFAOYSA-N	289.505	3.315	30	40	CGEB	
CCCc1nc2ccccc2n1C[C@@H](C#N)CCC#N	32514444	DVMVSCRCIOAADD-CYBMUJFWSA-N	266.348	3.432	30	40	CGEB	
O=C1N/C(=N\N=C2CCCCC2)S[C@H]1c1ccccc1	9189508	JEZROQYAFUWCFZ-ZDUSSCGKSA-N	287.388	3.267	30	40	CGEB	
CCn1ncc(C(=O)/C=C/Nc2ccc(F)cc2F)c1C	101605944	ZZUHLNGROPJWNY-VOTSOKGWSA-N	291.301	3.298	30	40	CGEB	
Cc1ccsc1C(=O)N(CC#N)Cc1ccccc1	54347561	KTOOFEMJVATDSB-UHFFFAOYSA-N	270.357	3.223	30	40	CGEB	
CCOC(=O)c1cccc(-c2ccc(C#N)cc2)c1	2245384	KPLMOZNBQVTKCS-UHFFFAOYSA-N	251.285	3.402	30	40	CGEB	
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1F	3503818	ZOVWRXVHVNUIMV-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
N#Cc1cccnc1NC[C@@H]1CCCc2ccccc21	12900255	ULSYQJKPPCKNIN-HNNXBMFYSA-N	263.344	3.485	30	40	CGEB	
CCOc1ccc2ccc(OCC)c(/C=N/O)c2c1	409006256	IKJAZMGQKMFTEP-MHWRWJLKSA-N	259.305	3.445	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(N2CC[C@@]3(CCOC3)C2)c1	126908647	WHVIDKMZKQVISQ-CQSZACIVSA-N	296.292	3.194	30	40	CGEB	
C=CCNC(=O)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1	80344927	BUPUCZQAEUQUAI-RYUDHWBXSA-N	270.159	3.399	30	40	CGEB	
C=C[C@H]1CCCCN1C(=O)[C@@](C)(CC(=O)O)CC(C)C	634944754	DIKIMEQHLAUOFJ-XJKSGUPXSA-N	281.396	3.081	30	40	CGEB	
C=C(C)CO[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1	675081825	OFSAQJZLULPPJD-JOCQHMNTSA-N	269.385	3.415	30	40	CGEB	
CCSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1	15859797	SYZJUQFHOBKQJT-UHFFFAOYSA-N	291.763	3.486	30	40	CGEB	
CC1(C)OB(c2ccc(NC3CC3)c(Cl)c2)OC1(C)C	200812863	OYWNSKRICGZRJU-UHFFFAOYSA-N	293.603	3.214	30	40	CGEB	
CN(C)c1ccc(/C=N/N=C/c2ccc(N(C)C)cc2)cc1	1761486	UPHRISURECPMEH-IWGRKNQJSA-N	294.402	3.272	30	40	CGEB	
N#CCCCSc1nnc(-c2ccc(C#N)cc2)o1	4890682	OKXFPJPKPFLCMG-UHFFFAOYSA-N	270.317	3.004	30	40	CGEB	
CCCCCCCCS(=O)(=O)Nc1cccc(O)c1	100921911	HLONTJPOJDDPON-UHFFFAOYSA-N	285.409	3.494	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)Nc1ccc(C#N)cc1	58004165	LNCSBILBTFEGBB-UHFFFAOYSA-N	283.253	3.140	30	40	CGEB	
CC(C)CO/C(O)=N/c1nnc(-c2ccco2)s1	16955679	RXHOVOKEYQIJPR-UHFFFAOYSA-N	267.310	3.016	30	40	CGEB	
COc1ccc2c(c1)CCCN2C(=O)c1cccc(C#N)c1	12980527	NPNVHKKGNWIKPS-UHFFFAOYSA-N	292.338	3.160	30	40	CGEB	
N#CCC(=O)Nc1nc(-c2ccccc2Cl)cs1	3887023	MNELAXQLESEQGP-UHFFFAOYSA-N	277.736	3.316	30	40	CGEB	
OC1(C#CC#CC2(O)CCCCCC2)CCCCCC1	4727204	WJIHNXLUPNQFGT-UHFFFAOYSA-N	274.404	3.164	30	40	CGEB	
N#Cc1ccc(NC[C@H]2CCO[C@@H]2c2ccccc2)nc1	78357707	CVEYPUZDYVXKCS-NVXWUHKLSA-N	279.343	3.143	30	40	CGEB	
COC(=O)c1cccc(/N=C\c2cc(C)n(C)c2C)c1	408771523	GZTCBBRAFPBSOR-YVLHZVERSA-N	270.332	3.179	30	40	CGEB	
C=CCSc1sc(C(=O)OC)c(O)c1Cl	96510986	WLPHZVVGUHBBOL-UHFFFAOYSA-N	264.755	3.172	30	40	CGEB	
COc1ccc(C)cc1Nc1ccc(N)cc1C#N	41020562	XWZNKXWTYPZWPV-UHFFFAOYSA-N	253.305	3.201	30	40	CGEB	
C#Cc1cccc(NC(=O)c2coc(Br)c2)c1	30762402	YAWWZPUBUFXUJA-UHFFFAOYSA-N	290.116	3.276	30	40	CGEB	
O=C(C=C1SCCS1)/C=C/c1ccc([N+](=O)[O-])cc1	366662	JBWKABXZOCXLED-ZZXKWVIFSA-N	293.369	3.499	30	40	CGEB	
N#Cc1cnc(S[C@@H]2CCCc3ccccc32)nc1N	46876053	HGFWYOMVWCZQMR-CYBMUJFWSA-N	282.372	3.100	30	40	CGEB	
N#Cc1ccc(NC[C@H](c2ccco2)N2CCCCC2)nc1	44893298	UXWNMTIRYLLPEE-OAHLLOKOSA-N	296.374	3.185	30	40	CGEB	
CN(Cc1cccc(Cl)c1)C(=O)c1cccc(C#N)c1	3504407	QLLHZTBQEZCLKQ-UHFFFAOYSA-N	284.746	3.484	30	40	CGEB	
CCOc1cccc(C(=O)N[C@@H](C#N)c2ccsc2)c1	69812813	SXZUJVRMQLWCBB-AWEZNQCLSA-N	286.356	3.141	30	40	CGEB	
Cc1ncc(C(=O)O[C@H](C)c2cccc(C#N)c2)s1	72271782	DRDFBEOCJNNJOM-SECBINFHSA-N	272.329	3.241	30	40	CGEB	
Cc1ccc(C(=O)O)cc1/N=C\c1cc(C)n(C)c1C	408769428	UPTKPFDUPUXXPK-MFOYZWKCSA-N	270.332	3.399	30	40	CGEB	
COc1c(C#N)cc2ccccc2c1Br	43828242	RMKJLJCVFPDJPW-UHFFFAOYSA-N	262.106	3.483	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1	5128098	IMYMKKNFZSJOQW-BJMVGYQFSA-N	254.285	3.297	30	40	CGEB	
CC(C)=C/C=C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4273533	CJUSRKOACINWSU-DELDHWKWSA-N	290.279	3.423	30	40	CGEB	
COC(=O)COc1ccc(C(=O)/C=C/c2ccccc2)cc1	5354407	MKBBERZEHAVKLO-KPKJPENVSA-N	296.322	3.135	30	40	CGEB	
C[C@H]1CCc2nc3ccccc3c(C(=O)OCC#N)c2C1	3331700	KSVCVMZLGYYXDT-NSHDSACASA-N	280.327	3.040	30	40	CGEB	
N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c1	1775974367	ZJTFXOSIUNJYFU-IRXDYDNUSA-N	278.355	3.416	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1	2592445	KORRGCAWCXHUDW-RKVPGOIHSA-N	288.411	3.041	30	40	CGEB	
N#C[C@H](Cc1cccnc1)C(=O)Nc1cccc(Cl)c1	419705	SMMVQCGECIFXPL-LBPRGKRZSA-N	285.734	3.056	30	40	CGEB	
N#Cc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1	32900902	DCWUUNONXCFLDV-QGZVFWFLSA-N	273.339	3.275	30	40	CGEB	
N#CCCn1cnc2cc(-c3ccc(F)cc3)sc2c1=O	24991329	MXTYCNMNUYUQSM-UHFFFAOYSA-N	299.330	3.178	30	40	CGEB	
N#Cc1nc(-c2ccc(F)cc2)oc1NCc1cccnc1	27663212	PBMDRBBNCVHCNM-UHFFFAOYSA-N	294.289	3.359	30	40	CGEB	
CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F	49135739	PFDICKQLVNCILZ-SSDOTTSWSA-N	293.747	3.170	30	40	CGEB	
Cc1noc(C)c1C(=O)[C@H](C#N)c1nc(C(C)C)cs1	80457977	ZICHURSXURJFKY-JTQLQIEISA-N	289.360	3.361	30	40	CGEB	
N#Cc1c(NC(=O)[C@@H]2C[C@@H]2c2ccco2)sc2c1CCC2	84432209	JFGSZLRSOLMBHB-WDEREUQCSA-N	298.367	3.444	30	40	CGEB	
CCCC[C@@H](Nc1ccc(C#N)c(Cl)c1)C(=O)O	61845231	OSHFBFQOBGPEMX-GFCCVEGCSA-N	266.728	3.267	30	40	CGEB	
Cc1ccc(F)cc1C#C[C@](C)(O)c1ccccc1	95632411	DGHSLBAXLIEHEG-KRWDZBQOSA-N	254.304	3.393	30	40	CGEB	
COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/O	100049068	SJOCPYUKFOTDAN-ZSOIEALJSA-N	299.417	3.407	30	40	CGEB	
C#C[C@@H](C)OC(=O)Nc1cnc(Cl)cc1C(F)(F)F	163252	UECLUCGIYFCPMQ-ZCFIWIBFSA-N	292.644	3.324	30	40	CGEB	
N#Cc1ccccc1Cn1cc(CO)c2ccccc21	8701684	XWUSMFAYJABAJM-UHFFFAOYSA-N	262.312	3.054	30	40	CGEB	
O=C(/C=C/c1ccc(OC[C@H]2CO2)cc1)c1ccccc1	13406564	PQPTYTNIRCXCAV-YRYLYKBFSA-N	280.323	3.360	30	40	CGEB	
C=CCN1CCC(C(=O)CC)(c2ccccc2)CC1	1668936	DXIASZFMOKASBM-UHFFFAOYSA-N	257.377	3.185	30	40	CGEB	
N#CC1C[C@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	100006746	ZAGQLJCLLMBJEN-HUUCEWRRSA-N	270.332	3.090	30	40	CGEB	
O=C1C=CC(=O)C2=C1[C@@H]1c3ccccc3[C@@H]2[C@@H]2C=CC=C[C@H]12	104076105	MCZWSEAJVHCBOM-CMKMFDCUSA-N	286.330	3.244	30	40	CGEB	
N#Cc1c(F)cccc1Oc1ccc(C(=O)O)cc1	35668981	DDAKUCMYPGKAHA-UHFFFAOYSA-N	257.220	3.188	30	40	CGEB	
CC(C)n1nccc1N/C(=N\C1CC1)c1ccccc1	13014840	VHEINCNYOCNYEM-UHFFFAOYSA-N	268.364	3.485	30	40	CGEB	in-vitro
O=C1CCCC/C1=C/Nc1ccc(Br)cn1	6815867	SNPVXUKYEUGPJC-CLFYSBASSA-N	281.153	3.283	30	40	CGEB	
Cc1cc(CN2CCC[C@@H]2[C@@H](C#N)c2ccccc2)on1	76154052	XAYCKQDSXPZMPU-DLBZAZTESA-N	281.359	3.255	30	40	CGEB	
CCCCCCCNC(=O)CCC(=O)NC1CCCCC1	98045154	XGEOQLLKEMGJIU-UHFFFAOYSA-N	296.455	3.302	30	40	CGEB	
C=C(Br)CSc1ccc(C(F)(F)F)nn1	186890858	KTDMUEQRRQEPID-UHFFFAOYSA-N	299.115	3.496	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1OC	664444788	NNCJICULUNZFNL-BETUJISGSA-N	272.348	3.410	30	40	CGEB	
C/C(CC(N)(C(F)(F)F)C(F)(F)F)=N/C(C)C	100086637	GZWNEFVEOHHCJR-FMQZQXMHSA-N	264.213	3.068	30	40	CGEB	
COc1ccc([C@H]2CCCC/C2=N/O)c(OC)c1OC	17379458	QBYKOVNREREDDF-YZWBREFASA-N	279.336	3.200	30	40	CGEB	
Cc1ccc(C)c(CS(=O)(=O)Cc2ccc(C#N)cc2)c1	40498708	AIMYHMOWPCPPJG-UHFFFAOYSA-N	299.395	3.290	30	40	CGEB	
N#Cc1ccccc1Cn1cc(C=O)c2ccccc21	566994	NOWKHVRSYCMZFU-UHFFFAOYSA-N	260.296	3.374	30	40	CGEB	
N#CCSc1nnc(-c2ccc(Cl)cc2)o1	4129657	QETMJASGGADBOO-UHFFFAOYSA-N	251.698	3.006	30	40	CGEB	
Cc1nc(CC(=O)Nc2sc(C)c(C)c2C#N)cs1	21362064	DNJKOOCYVGMVIJ-UHFFFAOYSA-N	291.401	3.183	30	40	CGEB	
Cc1ccc(C[C@H](C#N)Sc2nncn2C2CC2)cc1	28473814	SXFJHCKDUWKHQX-CQSZACIVSA-N	284.388	3.148	30	40	CGEB	
N#Cc1ccc(OCc2nc(-c3ccsc3)no2)cc1	12785038	CJVSFQKVFKUJGL-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
COc1cc(/C=C2\COc3ccccc3C2=O)cc(OC)c1	13137349	AOGAIFCFZLCDKS-NTUHNPAUSA-N	296.322	3.363	30	40	CGEB	
CC(=O)c1c(N(C)N=O)nc(C)c(C#N)c1-c1ccccc1	4843951	SDTKFBJKJMWQTD-UHFFFAOYSA-N	294.314	3.249	30	40	CGEB	
Cc1cc(C)nc([C@@H](C#N)C(=O)c2coc3ccccc23)n1	71905009	PDEXQCUJTWJVRV-ZDUSSCGKSA-N	291.310	3.330	30	40	CGEB	
N#Cc1cccc(C(=O)NCC2(c3cccs3)CC2)c1	38592954	FCMVXVVGUMCAOA-UHFFFAOYSA-N	282.368	3.081	30	40	CGEB	
CC[C@H](C)n1nc(OCc2ccccc2C)c(C#N)c1N	225833458	FSJOTLRRVSDGTE-LBPRGKRZSA-N	284.363	3.195	30	40	CGEB	
C=CCN(c1ccc(C)cc1)S(=O)(=O)c1cccs1	225120153	KHDVSWSRGYXORN-UHFFFAOYSA-N	293.413	3.438	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(C(=O)Nc1ccccc1)C2	96214772	OAXBTLFLFVZSRJ-GOSISDBHSA-N	299.418	3.335	30	40	CGEB	
O=C1/C(=C\c2ccccc2[N+](=O)[O-])COc2ccccc21	3333385	ZYWKDZFDUPWFBV-XFXZXTDPSA-N	281.267	3.254	30	40	CGEB	
COc1ccc(/C=C2/COc3ccccc3C2=O)c(OC)c1	33424143	LDQBEGGHXWUXBN-LCYFTJDESA-N	296.322	3.363	30	40	CGEB	
N#CCCSc1nnc(Nc2ccc(F)cc2)s1	8354731	JBQPSBZTSRLPDN-UHFFFAOYSA-N	280.353	3.427	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	101327093	SLARZQHNLGEXOZ-CKEIUWERSA-N	280.432	3.007	30	40	CGEB	
CN(CCCC#N)Cc1cccc(C(F)(F)F)c1	52048190	WVTASVQPNKZGRR-UHFFFAOYSA-N	256.271	3.441	30	40	CGEB	
CC(C)(C)C(=O)Nc1cccc(C#Cc2ccccn2)c1	32908450	UYQUXMIFTUHDOY-UHFFFAOYSA-N	278.355	3.466	30	40	CGEB	
C=CCOc1cc2c(C)cc(=O)oc2cc1Cl	2491804	BVWOLYVVSUTTNY-UHFFFAOYSA-N	250.681	3.320	30	40	CGEB	
COc1ccc([C@H]2CCCN2C[C@@H](C#N)CCC#N)cc1	105757911	KAVMDBDEUVUQQM-RHSMWYFYSA-N	283.375	3.276	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cc(C)on1)C2	100281478	RQLCSBSJJQKEJP-ABAIWWIYSA-N	260.337	3.304	30	40	CGEB	
CCCCCCCS(=O)(=O)Nc1ccc(O)cc1	59608715	ULGRYESMMVSMNS-UHFFFAOYSA-N	271.382	3.104	30	40	CGEB	
CC(C)c1cc(C(=O)N(CC#N)C2CC2)c2ccccc2n1	57994602	XNXIPUKKUPTAPG-UHFFFAOYSA-N	293.370	3.486	30	40	CGEB	
C=C(C)CNC(=S)Nc1ccc2nc(C)sc2c1	6334392	CZDPIRFEEANULY-UHFFFAOYSA-N	277.418	3.467	30	40	CGEB	
N#C[C@H](Sc1ncn[nH]1)c1ccc(Cl)cc1Cl	5762768	MOWUVMNTDQYVAV-VIFPVBQESA-N	285.159	3.468	30	40	CGEB	
N#Cc1ccc(CNc2ccc(F)c([N+](=O)[O-])c2)cc1	9911046	YTUAGIINXDMXOQ-UHFFFAOYSA-N	271.251	3.218	30	40	CGEB	
COc1ccccc1N/C=C/C(=O)c1ccc2c(c1)OCO2	44842410	KXNRVMFBOXZJJN-CMDGGOBGSA-N	297.310	3.232	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@]1(c2ccccc2)CO1	42331923	PPWACEXDEIDWJM-WMLDXEAASA-N	289.375	3.312	30	40	CGEB	
O=C1OCCC/C1=N\Nc1ccc(Cl)c(Cl)c1	68605276	UZCYQYBAGZDBON-XNTDXEJSSA-N	273.119	3.098	30	40	CGEB	
CC[C@H](C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17160519	DHVGSDZNVSZQDV-AXPYHWFSSA-N	280.284	3.337	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	4045909	UTIGWEHMQWYSCZ-BJMVGYQFSA-N	254.285	3.297	30	40	CGEB	biogenic
C#Cc1cccc(NC(=O)c2ccc(OC)cc2F)c1	12982010	UZDATWUIGWDAEU-UHFFFAOYSA-N	269.275	3.068	30	40	CGEB	
N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1	534085	LNROJYWTBBRMMG-UHFFFAOYSA-N	291.310	3.369	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)cc1C	103504247	UBDAUIJYYZPCGS-MRXNPFEDSA-N	292.338	3.265	30	40	CGEB	
CCN(C(=O)CNc1ccc(C#N)cc1)C1CCCCC1	54530353	RGKOTTMXYWAKNC-UHFFFAOYSA-N	285.391	3.151	30	40	CGEB	
C=CCNC(=O)Nc1cccc(OCC(F)(F)F)c1C	69687977	SNNNOJVTJMUOFB-UHFFFAOYSA-N	288.269	3.244	30	40	CGEB	
COCc1ccc(C(=O)N[C@H](C#N)c2ccccc2C)cc1	66406479	RMMMHRZOTNGZJD-QGZVFWFLSA-N	294.354	3.136	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1	5702604	NNCFBTKFKJOTTD-UHFFFAOYSA-N	258.208	3.398	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2nc3ccccc3[nH]2)cc1	71924183	IBPFCWBJKUXEKO-ZHACJKMWSA-N	278.311	3.468	30	40	CGEB	
C=CCNC(=O)N(C)CCc1cccc2ccccc12	89346460	NJXDFRTWXVUJOR-UHFFFAOYSA-N	268.360	3.210	30	40	CGEB	
COc1cccc(/C=N/OCc2ccccc2C#N)c1	408595405	WOXDYAFPSZLWGU-WOJGMQOQSA-N	266.300	3.118	30	40	CGEB	
COc1ccc(-c2nc3cc(C#N)ccc3o2)cc1	216792845	WGDFGQJVORSGOL-UHFFFAOYSA-N	250.257	3.375	30	40	CGEB	
C=CCOc1cccc(NC(=S)NC(C)(C)C)c1	138873535	ATWOKHAZKTVXCH-UHFFFAOYSA-N	264.394	3.336	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)[C@H]1CCCc2ccccc21	48770099	OHQZUDSSUSKDBZ-BBRMVZONSA-N	270.376	3.115	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)OC)c(F)c1	95416997	CMVKZENZPJGDLX-UHFFFAOYSA-N	294.326	3.042	30	40	CGEB	
N#C[C@H](/C=C\c1ccccc1)Nc1ccccc1CO	16979101	BRAZGJXSZBRPBE-SNGWPZLWSA-N	264.328	3.196	30	40	CGEB	
CN(C)C[C@@H]1CCC/C(=C\c2ccc(N(C)C)cc2)C1=O	5549538	MUQYZRDHASIRJD-STTHAQSSSA-N	286.419	3.067	30	40	CGEB	
CC(C)C(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2	4070047	COYZXSKROYHMOH-VIFPVBQESA-N	262.378	3.339	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N\C[C@@H]1CCCO1	12360333	YDNZNCPBDSCZFD-MFVBVHDHSA-N	255.317	3.143	30	40	CGEB	
C#CCCCCCCCCCCC[C@H](O)C[C@@H](O)CO	3979026	OHLQBKZXSJYBMK-DLBZAZTESA-N	284.440	3.015	30	40	CGEB	endogenous,in-man
CCc1ccsc1C(=O)N(CCC#N)Cc1ccco1	69696654	NGBCYDYWWKZPIM-UHFFFAOYSA-N	288.372	3.460	30	40	CGEB	
CCCCCCCCC(C(=O)OCC)C(=O)OCC	59096065	YZYBVYGISZANLI-UHFFFAOYSA-N	272.385	3.479	30	40	CGEB	
COc1ccc([C@@H](C#N)Nc2ccccc2OC)cc1	531052	FGABQOBKYNDIFH-OAHLLOKOSA-N	268.316	3.381	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\Sc1ncccn1	102607803	YBCWIZJOYYEDSV-XKDKDGJBSA-N	274.389	3.478	30	40	CGEB	
N#CC1(NC(=O)c2ccc(Cl)cc2)CCCCC1	12357029	HURYYDPLNZHXJU-UHFFFAOYSA-N	262.740	3.296	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)SC1CCCC1	3363749	CSICWUNUZDNCIM-RISCZKNCSA-N	268.426	3.105	30	40	CGEB	
O=S(=O)(/N=C/C=C/c1ccccc1)c1ccccc1	2197059	FLKIIIPKCJGYIM-NJKRNUQASA-N	271.341	3.160	30	40	CGEB	
COc1ccc(-c2csc([C@H](C#N)C(=O)C3CC3)n2)cc1	58405432	HROLQAABEUZJJG-CYBMUJFWSA-N	298.367	3.405	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/OCc2ccccc2)cc1	11100678	NLZGGFVXYSBEMN-GZTJUZNOSA-N	268.316	3.196	30	40	CGEB	
COCCSc1nc(C)cc(C(F)(F)F)c1C#N	8843583	UAMOLZMTRRDLEP-UHFFFAOYSA-N	276.283	3.019	30	40	CGEB	
C/C(=N/N)c1c(NC(=O)c2ccccc2)sc(C)c1C	13941933	GEZYLDHJNTWMPS-ZDLGFXPLSA-N	287.388	3.300	30	40	CGEB	
C[C@H](C#N)OC(=O)C1c2ccccc2Oc2ccccc21	5506829	HDVOENDAUHTNKU-LLVKDONJSA-N	279.295	3.379	30	40	CGEB	
CN(C(=O)CSc1cccc(C#N)c1)c1ccccc1	89365436	UWQSYGHGSIZKTJ-UHFFFAOYSA-N	282.368	3.313	30	40	CGEB	
CCCc1nn(Cc2cccc3ccccc23)c(N)c1C#N	225848410	JUTLXPTYANJMKK-UHFFFAOYSA-N	290.370	3.491	30	40	CGEB	
N#Cc1cc(NN2CCCCC2)ccc1Br	95081089	VSFAYAKZCPPFGE-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
C[C@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc(C#N)cc1	46530438	CGOAOGOXVLTRCQ-GFCCVEGCSA-N	298.390	3.432	30	40	CGEB	
N#CCc1ccc(NC(=O)CSc2ccccc2)cc1	17368394	USUNYNIOOFBSKU-UHFFFAOYSA-N	282.368	3.483	30	40	CGEB	
CCCCCCCCCCCC1=NC(CO)(CO)CO1	1759110	XMQGZCSSTZWPTO-UHFFFAOYSA-N	285.428	3.059	30	40	CGEB	
N#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1	298318	JUPCNCPJMOVRJZ-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
Oc1ccccc1/C=N\Nc1ccc(O)c2ncccc12	5583525	BBUAEFKKZGZGIO-ZDLGFXPLSA-N	279.299	3.092	30	40	CGEB	
C(=N/c1nn[nH]n1)\c1c2ccccc2cc2ccccc12	5777175	BSFKXFGDXMPSFS-LICLKQGHSA-N	273.299	3.257	30	40	CGEB	
N#Cc1ccc(NC(=O)C2(c3cccc(F)c3)CCC2)nc1	103927734	LAYHXHNFFTVMOD-UHFFFAOYSA-N	295.317	3.153	30	40	CGEB	
C=CCSc1ncc(/C=N/O)n1Cc1ccccc1	100326677	OAGCELAMZYSRFG-MHWRWJLKSA-N	273.361	3.018	30	40	CGEB	
N#CC1(NC(=O)Cc2cccc(Cl)c2)CCCCC1	52944661	VGDNPKMQIMOJQC-UHFFFAOYSA-N	276.767	3.225	30	40	CGEB	
N/C(=N/OCc1cc(-c2ccccc2)no1)c1cccs1	65533715	YMXMESHIDGLHRO-UHFFFAOYSA-N	299.355	3.240	30	40	CGEB	
COC(=O)Nc1sc2c(c1C#N)CCCCCC2	5526234	CVFLYMLSNYFCKU-UHFFFAOYSA-N	264.350	3.457	30	40	CGEB	
C=CC[N+](C)(C)CC#Cc1cccc2ccccc12	4728664	BLBZQXHALBJALH-UHFFFAOYSA-N	250.365	3.454	30	40	CGEB	
Clc1cnc(N/N=C/c2ccncc2)c(Cl)c1	7158296	UDXAJSLZFDGQKY-OMCISZLKSA-N	267.119	3.229	30	40	CGEB	
C/C(=N/Nc1nc(C)cc(C)n1)c1ccccc1C	38364863	GOWLARCWZRESHU-AQTBWJFISA-N	254.337	3.238	30	40	CGEB	in-vitro
Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1	31649346	ZOAAHAWFYOXJHZ-GDNBJRDFSA-N	255.277	3.349	30	40	CGEB	
FC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	95817780	PWMJXZJISGDARB-UHFFFAOYSA-N	250.035	3.177	30	40	CGEB	
C=C(Cn1nc(CC)c2ccccc2c1=O)c1ccccn1	5333637	YVYWKLWXLYNADT-UHFFFAOYSA-N	291.354	3.067	30	40	CGEB	
COc1cccc(/C=N/OCc2ccccc2C#N)c1OC	15553195	FDICLWNINAADCJ-YBFXNURJSA-N	296.326	3.126	30	40	CGEB	
CN(CCOc1ccccc1F)c1ccccc1C#N	32808448	IRLODJDUUQJBQY-UHFFFAOYSA-N	270.307	3.213	30	40	CGEB	
COc1cc(NCc2ccc(C#N)cc2)cc(OC)c1OC	20826519	CJHMBEQNAIKXHL-UHFFFAOYSA-N	298.342	3.196	30	40	CGEB	
COc1ccc2c(c1)CC[C@H]1C[C@@H]3C[C@@]21C=CC3=O	104216066	HRAZJQXLQHNKKI-IIYDPXPESA-N	254.329	3.044	30	40	CGEB	
CN(CCOc1ccc(C#N)cc1)Cc1ccccc1F	42268115	YUBLGKABQXBPOK-UHFFFAOYSA-N	284.334	3.208	30	40	CGEB	
N#Cc1c(Cl)nsc1N1CCC(n2cccc2)CC1	58554976	KRGCVIJYJXDKNV-UHFFFAOYSA-N	292.795	3.311	30	40	CGEB	
COc1ccc(/C=C2/COc3ccccc3C2=O)cc1O	3582471	AAXKYGHMWDRPPR-WQLSENKSSA-N	282.295	3.060	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)Cc1c[nH]c2cc(Cl)ccc12	69845013	USPSPYBWMUTARA-JTQLQIEISA-N	289.766	3.124	30	40	CGEB	
C=CCn1c(-c2cccc(O)c2)cs/c1=N/N=C(C)C	5274800	KWMLBQGIKYVXKI-BMRADRMJSA-N	287.388	3.405	30	40	CGEB	
O=C(O/N=C(/c1ccccc1)c1ccccn1)c1ccco1	13956844	CTVMBLRQXAYCRL-MNDPQUGUSA-N	292.294	3.284	30	40	CGEB	
COc1cccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c1	6662507	WMBYYMTVLZHMSA-NVNXTCNLSA-N	282.295	3.325	30	40	CGEB	biogenic
N#Cc1ccccc1CN1CCc2ccccc2CC1	71202986	CVHWZFWGRFUJMX-UHFFFAOYSA-N	262.356	3.159	30	40	CGEB	
Cc1c(N[C@H](C)C(C)C)cccc1C(=O)N(C)CC#N	96446527	NMHOQCDCQKOIBX-CYBMUJFWSA-N	273.380	3.047	30	40	CGEB	
Cc1ccc(NC(=O)CNc2ccc(C#N)cc2)c(C)c1	9885302	DHLLBSLOPJDISH-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
CC#CCCN[C@H](C)c1cc(Br)ccc1O	97101168	MRRAKMXMVGJLAH-SNVBAGLBSA-N	282.181	3.219	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2nc3cc(C)ccc3[nH]2)cc1	225260118	MFDBECVTJHRRRG-UHFFFAOYSA-N	291.354	3.454	30	40	CGEB	
CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC)cc1C#N	225839339	PYESWEDIJJVGGZ-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
C=CCNc1nc(-c2cccc([N+](=O)[O-])c2)cs1	2474002	DNZBHJSDYPRAHO-UHFFFAOYSA-N	261.306	3.316	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\Nc2nc3ccccc3o2)cc1	31939381	OTFSSODKJATZQV-DHDCSXOGSA-N	282.259	3.182	30	40	CGEB	
C=CCn1c(COc2ccc(C)cc2OC)n[nH]c1=S	6426367	KEBVQWKLSWTUOF-UHFFFAOYSA-N	291.376	3.023	30	40	CGEB	
CN(Cc1cccc(Cl)c1)c1ncccc1C#N	12817747	OFHVUZGCZWONSM-UHFFFAOYSA-N	257.724	3.243	30	40	CGEB	
CC(=O)c1ccccc1OCCOc1ccccc1C#N	12931283	RVNHGFDKEFXSRY-UHFFFAOYSA-N	281.311	3.219	30	40	CGEB	
O=C(/C=C/c1ccc(N2CCOCC2)o1)c1cccs1	4812412	WKXLQRHBWKCXBR-HWKANZROSA-N	289.356	3.074	30	40	CGEB	
COC(C)(C)C[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1	97144962	ONZUKJHQNWSYHK-SNVBAGLBSA-N	277.324	3.082	30	40	CGEB	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2C(=O)c1ccnc2ccccc12	6492941	AEFOLTVWSRMXMW-GLJUWKHASA-N	292.382	3.314	30	40	CGEB	biogenic
Cc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1	245226061	GVNZBVMCFWWQMS-UHFFFAOYSA-N	294.383	3.424	30	40	CGEB	
C=C(C)COc1ccc2nc3n(c(=O)c2c1)CCCCC3	12899597	OUJXPBVMXBGHIA-UHFFFAOYSA-N	284.359	3.078	30	40	CGEB	biogenic
CCc1c(C)c(C#N)c2nc3ccccc3n2c1OC	13228381	OUVDNLVRVYDMIY-UHFFFAOYSA-N	265.316	3.239	30	40	CGEB	
O/N=C1\CCCc2nn(-c3ccc(Cl)c(Cl)c3)nc21	15228006	KCCQSGJMAUARKQ-GZTJUZNOSA-N	297.145	3.089	30	40	CGEB	
C(=N/Nc1ccccc1)\c1cnn(-c2ccccc2)c1	5445985	XWUZJNDCGZSHNR-GZTJUZNOSA-N	262.316	3.318	30	40	CGEB	
C=CCCN1CCC(COc2ccncc2C)CC1	1889090925	DSUQZWXRYLRSCL-UHFFFAOYSA-N	260.381	3.057	30	40	CGEB	
O=c1ccc2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2o1	60104	AYFUWPULPWYJGC-LICLKQGHSA-N	294.266	3.452	30	40	CGEB	
O=C(/C=C/Nc1nc2ccccc2s1)C(F)(F)F	100405254	NUIGWILOHUTSJS-AATRIKPKSA-N	272.251	3.353	30	40	CGEB	
N#Cc1cccc(CN2CCC[C@H](C(F)(F)F)C2)c1	40460426	WVLVYQZNLHIBFQ-ZDUSSCGKSA-N	268.282	3.333	30	40	CGEB	
C[N+]1(C)CCC(c2ccccc2)(c2ccccc2)C(=O)C1	1713256	QARPBGLXILINMN-UHFFFAOYSA-N	280.391	3.022	30	40	CGEB	
COc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1	10118701	ZXKLLEGJNWHFOM-WOJGMQOQSA-N	274.751	3.472	30	40	CGEB	
N#CCC[C@H](C#N)CN1C(=O)c2cccc3cccc1c23	32808999	DFHFQAIGBKIDBI-GFCCVEGCSA-N	275.311	3.244	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)c1	529202	JICIZDMBKWZYFD-CYBMUJFWSA-N	283.331	3.113	30	40	CGEB	
CCc1ccc(C(=O)/C=C/c2cn(C)nc2C)s1	16990055	CDSNCLKIVYTSRR-FNORWQNLSA-N	260.362	3.249	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1	14175998	LKXGHOPEIJHFRX-BJMVGYQFSA-N	263.296	3.463	30	40	CGEB	
CC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2F)c1	4689061	ZWTLUALSDOWNOK-UHFFFAOYSA-N	282.274	3.152	30	40	CGEB	
CCCCC[C@H]1C/C(=N\OC(C)=O)C=C(C)[C@H]1C(=O)OC	14543819	BBBXFXOZTZNUFA-OXQDHMBESA-N	295.379	3.241	30	40	CGEB	
C[C@H](C#N)COC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	89901550	FTXCBHYTLCJNEF-WQAKAFBOSA-N	263.724	3.146	30	40	CGEB	
N#Cc1cc(COc2nnc(-c3ccccc3)o2)ccc1F	95965507	UIPZOOKEQPLGCQ-UHFFFAOYSA-N	295.273	3.326	30	40	CGEB	
Cc1nc2cc(C)c3c(nc(N=[N+]=[N-])n3C)c2nc1C	22049627	BCJPOFMRCSNCPT-UHFFFAOYSA-N	267.296	3.384	30	40	CGEB	in-vitro
C=CCC(C#N)(C#N)[C@H](CC(C)=O)c1ccccc1	34458935	AJCCEJWYCIMWOR-OAHLLOKOSA-N	252.317	3.359	30	40	CGEB	
COc1cc2oc(=O)c(N=[N+]=[N-])cc2cc1Cl	72219800	HWJBULZCXJWJOD-UHFFFAOYSA-N	251.629	3.397	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)Cn2ccc3ccccc32)n1	95480802	DPVKLJGNUMPXDO-UHFFFAOYSA-N	283.335	3.171	30	40	CGEB	
COc1nc(C(=O)OCC2(CC#N)CC2)cc2ccccc12	96442791	IEQGICKDRQPMTR-UHFFFAOYSA-N	296.326	3.094	30	40	CGEB	
Cc1ccc(C=Nn2c(S)nnc2-c2ccccc2)o1	253616945	AKVXYPCEAUXPPH-UHFFFAOYSA-N	284.344	3.017	30	40	CGEB	
N#C[C@@H](C(=O)CCc1ccccc1F)c1ccccn1	41493407	BBLBHHPAYLEYBL-CYBMUJFWSA-N	268.291	3.030	30	40	CGEB	
CCOc1ccc(NC(=O)C2(C#N)CCCCC2)cc1	44385085	ITYDPWACRKLOGA-UHFFFAOYSA-N	272.348	3.498	30	40	CGEB	
C(=N/c1cccnc1)\c1ccc(OC2CSC2)cc1	440195	OSZKHGQTBWAWRN-CAOOACKPSA-N	270.357	3.326	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C\C=N\N=C\c1ccccc1O	16919761	WFEUZFKDNXQCNF-ZSTNEFMOSA-N	295.298	3.419	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cccc3ncccc23)c1	32871967	XBVRPUDUDRUHLG-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
C=CCOc1ccc(C(=O)NCc2ccccc2C)cc1	8041563	FVZCFBSKNFKJJD-UHFFFAOYSA-N	281.355	3.490	30	40	CGEB	
O=C1C(=Cc2csc([N+](=O)[O-])c2)C(=O)c2ccccc21	53091032	RFCOJGWVWFGSFN-UHFFFAOYSA-N	285.280	3.119	30	40	CGEB	
CC1=C[C@@H]2CC[C@H]1C1=C2C(=O)c2ccccc2/C1=N/O	102318726	PAVYJGXZDGULHD-VBKGKPAISA-N	265.312	3.344	30	40	CGEB	
C=CCOC1[C@H]2CCC[C@H]1CN(Cc1csc(C)n1)C2	106846146	FWHXNHBFPQICNI-KBPBESRZSA-N	292.448	3.255	30	40	CGEB	
C=CCN1CCC(N[C@H]2CCCOc3ccccc32)CC1	89893976	BSUCVSNAVNXVCP-KRWDZBQOSA-N	286.419	3.140	30	40	CGEB	
C/C(=C\C(=O)C(F)(F)F)N1CCc2ccccc2C1	13150334	GGQBMMYXCHMPDO-CSKARUKUSA-N	269.266	3.080	30	40	CGEB	
C=CCOc1c(Cl)cc(/C=N/O)cc1OCC	13914628	WJGAMUHMBYXZGH-RIYZIHGNSA-N	255.701	3.112	30	40	CGEB	
CN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1	4661070	PGENWZYYRAFGOG-UUTLJITPSA-N	295.367	3.315	30	40	CGEB	
CC(C)N(/N=C/c1ccco1)c1ccc([N+](=O)[O-])cc1	408891735	CKBJZAAPQRHPKP-XNTDXEJSSA-N	273.292	3.437	30	40	CGEB	
Oc1ccccc1/N=C\c1ccc(N2CCCC2)o1	408848661	SCOZFEAHGHJYIC-WJDWOHSUSA-N	256.305	3.336	30	40	CGEB	
OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	95671158	BUPOXNIZANUQTQ-UHFFFAOYSA-N	264.087	3.042	30	40	CGEB	in-vitro
N#Cc1cc([N+](=O)[O-])ccc1NCCc1cccs1	7981850	YSZDWJSMYAFANS-UHFFFAOYSA-N	273.317	3.183	30	40	CGEB	
Fc1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1Cl	87325	IPDFUZDXUJXGQX-FXBPXSCXSA-N	290.685	3.213	30	40	CGEB	
O=C(/C=C/c1cccs1)C1C(=O)c2ccccc2C1=O	100435929	WYYMSALUPHICCK-BQYQJAHWSA-N	282.320	3.026	30	40	CGEB	
C=CCNC(=O)C(c1ccccc1)c1ccccc1	2668864	YCKVESQVUFLBBK-UHFFFAOYSA-N	251.329	3.121	30	40	CGEB	
COc1ccc2nc(C(F)(F)Cl)c(C#N)c(O)c2c1	550751	DPPINEDVHHADMX-UHFFFAOYSA-N	284.649	3.109	30	40	CGEB	
C/C(=C1/Sc2ccccc2C1=O)c1nonc1C	408721296	OAMSMIYWYUZDIY-QPEQYQDCSA-N	258.302	3.098	30	40	CGEB	
Cc1noc(C)c1CSc1ccc([N+](=O)[O-])cc1C#N	12766363	JDEWKFJPJZEKIB-UHFFFAOYSA-N	289.316	3.364	30	40	CGEB	
CC(C)N(CCC#N)C(=O)CCn1ccc2ccccc21	69417841	ZAFBKJJNGMZBON-UHFFFAOYSA-N	283.375	3.182	30	40	CGEB	
C=CCN(CC=C)C(=O)[C@@H](CC)Oc1ccccc1	6119745	UXHZEPNTKPDSAN-OAHLLOKOSA-N	259.349	3.045	30	40	CGEB	
C=CCN/C(S)=N/N=C\c1ccc(Cl)c(Cl)c1	5453732	UGHOTOMHLYIXQN-CHHVJCJISA-N	288.203	3.389	30	40	CGEB	
C=CCN(Cc1ccccc1)[C@@H]1CCC[C@@]1(O)C=C	212418756	UKGYJKYNANSDBD-SJORKVTESA-N	257.377	3.144	30	40	CGEB	
CCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\O)o1	226314923	AHAVXYJGHMKASA-ZSOIEALJSA-N	260.249	3.225	30	40	CGEB	
CCCCCCCNC(=O)c1ccc(OC(C)=O)cc1	97941770	WVCWJLNMIWGJKG-UHFFFAOYSA-N	277.364	3.312	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@@H](C)Sc2ccccn2)n1	96461099	FGPUPKVYQZXNEC-SECBINFHSA-N	291.380	3.092	30	40	CGEB	
Cc1cc(C)n(C[C@H]2CCCN2Cc2ccc(C#N)cc2)n1	70003721	NENFLKROVMZOJI-GOSISDBHSA-N	294.402	3.036	30	40	CGEB	
COc1ccc(-c2nnc(-c3ccccc3C#N)o2)cc1	16217522	CFDFXWRXRDRMFE-UHFFFAOYSA-N	277.283	3.284	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@H]2CCC=CCC/C2=N\O)cc1	17863036	XADRSWGVSWVQHS-BDWWEYJKSA-N	293.388	3.098	30	40	CGEB	
CCOC(=O)/C(C)=C/[C@@H]1C(C)=CC(=O)CC1(C)C	1737229	UZGNZLLJDNCQTR-RUNBWSAHSA-N	250.338	3.057	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccccc2O)cc1	13483570	DPALPZWFXXPWMO-DHZHZOJOSA-N	254.285	3.297	30	40	CGEB	
Cc1cc(C(=O)O)ccc1N/C=C1\CCC[C@@H](C)C1=O	531126	GLDFXSBXUAWNSW-QQMDNXKGSA-N	273.332	3.378	30	40	CGEB	
CN(C)CC#CC[C@@](O)(c1ccccc1)C1CCCC1	1821191	VGBUONASMZMEIK-GOSISDBHSA-N	271.404	3.020	30	40	CGEB	
CCC/C(=N\N=c1\nc(C)cc(C)[nH]1)c1ccccc1	6782901	LHPNPEPKQHJPRD-XDJHFCHBSA-N	268.364	3.132	30	40	CGEB	
CC(C)[C@@](O)(C#CCN1CCCCC1)c1ccccc1	4859622	ZQZCEFRXCKAXHR-SFHVURJKSA-N	271.404	3.020	30	40	CGEB	
COc1ccc(CN(C)Cc2ccccc2C#N)cc1OC	16376959	CTQLXYFDBOAEAL-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
C#CCCN1CCC[C@H](c2nc3ccccc3o2)C1	83812493	AEXWPHWAULWSCE-ZDUSSCGKSA-N	254.333	3.031	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1ccc2ccn(CC)c2c1	97163300	XIGQTEOUZVRVMR-CYBMUJFWSA-N	284.363	3.475	30	40	CGEB	
C=CC[C@@H](CC)NC(=O)Nc1c(CC)noc1C	390835498	ORODWHCLVNLMSD-SNVBAGLBSA-N	251.330	3.022	30	40	CGEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(F)cc2F)c1	5287402	HKGMUEMJMLBVPL-FRKPEAEDSA-N	278.214	3.329	30	40	CGEB	
C[C@@H]1S/C(=N\c2ccc3ccccc3c2)NC1=O	7277315	COKJMDRVVPJDRR-VIFPVBQESA-N	256.330	3.079	30	40	CGEB	
N#Cc1ccccc1OCCOc1ccc(F)cc1	11993677	JNAMPLCOFXBLCG-UHFFFAOYSA-N	257.264	3.155	30	40	CGEB	
CCOC(=O)c1ccc(NC(=O)O/N=C(/Cl)CC)cc1	73352740	RRKPDTLSYBKQCA-LFIBNONCSA-N	298.726	3.374	30	40	CGEB	
C[C@@]1(/C=N/O)CS/C(=N\Cc2ccccc2)S1	5377331	BKGLNULNPXFNNU-OEPVLYELSA-N	266.391	3.241	30	40	CGEB	
C=CCCC(=O)NC[C@@H](O)c1cc(-c2ccco2)cs1	1775968087	IVTUYYZLMNABDF-GFCCVEGCSA-N	291.372	3.124	30	40	CGEB	
Cc1sc2ncnc(N/N=C3/CCSC3)c2c1C	21361128	MANVZHKIXIVYDF-DHDCSXOGSA-N	278.406	3.213	30	40	CGEB	
CNC(=O)c1ccc(N/C(=N\C(C)C)c2ccccc2)cc1	6822168	GHZBMQSZPFXAJW-UHFFFAOYSA-N	295.386	3.313	30	40	CGEB	
N#Cc1ccc(OCC(=O)c2cccc(Cl)c2)cc1	2620967	FCSXJEIGZKBTMD-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
CNC(=O)Oc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1	104164417	PEZGDCLEJMCLEP-YVLHZVERSA-N	299.286	3.064	30	40	CGEB	
N#CCCCCN1CCC[C@H]1c1ccc2c(c1)OCCO2	57598206	NCCFGPPIFAAMOO-HNNXBMFYSA-N	286.375	3.289	30	40	CGEB	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)NO	140452506	QHOICEKVTBXWRN-FNORWQNLSA-N	263.680	3.119	30	40	CGEB	
C[C@@](O)(C#Cc1cc(F)c(F)c(F)c1)c1ccccc1	95632754	CYAYTXLVKHFWEU-MRXNPFEDSA-N	276.257	3.363	30	40	CGEB	
CCO/N=C(/CNC(=O)Oc1ccccc1)c1ccccc1	5827954	KCNNHDAHTPMTAE-MNDPQUGUSA-N	298.342	3.216	30	40	CGEB	
COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(OC)c1	13154309	QKQLSQLKXBHUSO-HJWRWDBZSA-N	284.311	3.306	30	40	CGEB	biogenic,in-vitro
C=CC/N=C(/NCC[C@H]1CNc2ccccc21)SCC	16693615	TTYBWKWKPVDYRA-ZDUSSCGKSA-N	289.448	3.471	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1F	23543472	WBBZCPUDMTWPHQ-LLVKDONJSA-N	268.291	3.188	30	40	CGEB	
C#Cc1cccc(N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1	30006197	SBYHBSGZPXTDTA-CABCVRRESA-N	292.382	3.346	30	40	CGEB	
CCO/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1	17696027	QUEUJNNFZQFMJF-XDHOZWIPSA-N	292.342	3.305	30	40	CGEB	
COc1ccc(C(=O)OC[C@H](C#N)c2ccccc2)cc1	2042494	VXNFTUANHXQXMQ-HNNXBMFYSA-N	281.311	3.159	30	40	CGEB	
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccnc2)c1O	4712891	FZJGBHCGLJTWFR-GIDUJCDVSA-N	277.667	3.099	30	40	CGEB	
C=CC[C@H](C)[C@]12CCN[C@@H](Cc3ccc(O)cc31)[C@H]2C	102953788	FFZIDAYPZLTCSZ-GGNLRSJOSA-N	271.404	3.396	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1	16607440	GXTOZPRCZVUZTQ-IQFISFIMSA-N	277.327	3.428	30	40	CGEB	
CCCCS[C@H](C)C(=O)N(CCC#N)Cc1ccco1	71794629	CSFSACRLSICJCJ-CYBMUJFWSA-N	294.420	3.444	30	40	CGEB	
CC(=O)c1ccc(C#N)cc1N(C)Cc1cccc(C#N)c1	95469186	BIHOOTXIYJABKI-UHFFFAOYSA-N	289.338	3.269	30	40	CGEB	
C=CCNC(=O)N[C@@H](CC)c1nc(C(F)(F)F)cs1	73428903	KUQLIZBCNPNSNI-ZETCQYMHSA-N	293.314	3.098	30	40	CGEB	
C/N=C1/S/C(=C/c2c(O)ccc3ccccc23)C(=O)N1C	34222241	UBRFZFURLCJBNX-WNBKNDGGSA-N	298.367	3.077	30	40	CGEB	
O=C(Nc1ccccc1)O[C@H]1CCC[C@H]2O[C@H]2CC1	45069848	SKHHCPZGPIPYKW-MJBXVCDLSA-N	261.321	3.335	30	40	CGEB	
N#C[C@@H]1CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12	5124857	VDCHUBCABOYHKH-HUZSNBGSSA-N	276.295	3.196	30	40	CGEB	
CO[C@H](/C=N\OC(=O)c1ccccc1)c1ccccc1	5437848	FCXBFMQXQXAZFH-UHVIJJLKSA-N	269.300	3.217	30	40	CGEB	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)COS(=O)(=O)c1ccccc1	100645074	FBAIKXSLFQAMNB-BVCVIMOOSA-N	292.400	3.074	30	40	CGEB	
Cc1ccc(/N=C2/C(=O)N(C)c3ccccc32)cc1C	102456075	GANFSUWAJKCSBZ-FBMGVBCBSA-N	264.328	3.401	30	40	CGEB	
Cc1cc(C)n(/N=C/c2ccc(C(C)C)cc2)c(=O)c1C#N	116507	GVCSOAOUUKYUOS-RGVLZGJSSA-N	293.370	3.342	30	40	CGEB	
C[C@@H](C#N)Sc1nnc2c(Cl)cc(Cl)cn12	6099409	SWNFXJGDRWZEQB-YFKPBYRVSA-N	273.148	3.040	30	40	CGEB	
COc1ccc(CN(C)c2cccc(F)c2C#N)cc1F	7903154	KEXHREHDQSHGNA-UHFFFAOYSA-N	288.297	3.481	30	40	CGEB	
O=C(NCC#Cc1ccccc1)N1CCCCCCC1	32802846	WIVYLLIIWPCVET-UHFFFAOYSA-N	270.376	3.014	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(F)cc1)c1ccco1	506901	IQBBPFRKRLWGRA-DZGCQCFKSA-N	287.290	3.253	30	40	CGEB	
O=[N+]([O-])c1cc(/N=C/c2ccc(O)c(O)c2)ccc1Cl	561315	RYIRDTKDKFUHRR-VIZOYTHASA-N	292.678	3.410	30	40	CGEB	
C/C=C/C(=O)C1=C(C)[C@@H](OC(C)=O)CCC1(C)C	100198644	GEDDTPMAMRHVHC-YBJDMEARSA-N	250.338	3.200	30	40	CGEB	in-vitro
C=C(C)CN1Cc2ccccc2C[C@@H]1c1nnc(CC)o1	58433528	AUEKIQWWYZGFEQ-OAHLLOKOSA-N	283.375	3.308	30	40	CGEB	
CCOC(=O)c1cccc(-c2ccccc2C#N)c1	2245386	NRXNJYFEBJWFCD-UHFFFAOYSA-N	251.285	3.402	30	40	CGEB	
CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2	4628635	VXDKPGPHDUWUFJ-UHFFFAOYSA-N	262.378	3.483	30	40	CGEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1ccccc1F)O2	6756565	YRINKJBYZKNWGR-AUWJEWJLSA-N	270.259	3.456	30	40	CGEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccccc1	7380809	KIASIAGIWBRTNO-CQSZACIVSA-N	293.370	3.017	30	40	CGEB	
N#Cc1c(F)cccc1Sc1nnc2n1CCCCC2	71814400	CUIWWDQXOPYQQK-UHFFFAOYSA-N	288.351	3.166	30	40	CGEB	
C=CCC[C@@H](O)CN1CCC[C@@H]1c1nc2ccccc2n1C	95966280	BIQWFHOJLHJSAJ-RHSMWYFYSA-N	299.418	3.037	30	40	CGEB	
CCOC(C)(C)C(=O)Nc1ccc(OC(C)C)c(C#N)c1	225814069	VLCQJBCZODIHKA-UHFFFAOYSA-N	290.363	3.099	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)CCSc1ccccc1	58292118	OVORPZYNVKLROW-CYBMUJFWSA-N	276.405	3.177	30	40	CGEB	
N#Cc1c(NC(=O)[C@H]2C[C@H]2c2ccco2)sc2c1CCC2	84432200	JFGSZLRSOLMBHB-MNOVXSKESA-N	298.367	3.444	30	40	CGEB	
C[C@@H]1CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N\O	4024584	AEWFBYKASNEEOD-PRFIPSQPSA-N	296.370	3.073	30	40	CGEB	biogenic
C[C@H]1CCCC/C1=N/Nc1ccc(C#N)cc1[N+](=O)[O-]	100152723	HFPHHUIOCIWEED-HPCMQXCGSA-N	272.308	3.444	30	40	CGEB	
CC1(C)COC(CCCC(=O)c2ccc(C#N)cc2)OC1	2518137	CDTSOEKCKVCGCS-UHFFFAOYSA-N	287.359	3.310	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C/C=C/c2ccccc2)C1=O	1866839	GZQOXLMJMSNURP-APBFJCRLSA-N	284.311	3.020	30	40	CGEB	
CN(/N=C/c1ccccc1O)c1ccc2ccccc2n1	3954472	CFYWZXMOVDVVDV-LDADJPATSA-N	277.327	3.411	30	40	CGEB	in-vitro
COC(=O)/C=C/C(=N\N(C)c1ccccc1)c1ccccc1	8622502	GSWMZXFQQGLGOM-IHJFPNIFSA-N	294.354	3.256	30	40	CGEB	
C=CCc1ccccc1OS(=O)(=O)c1ccccc1C#N	8036885	NSKUYSDHQUIZOI-UHFFFAOYSA-N	299.351	3.054	30	40	CGEB	
C=C(C)COC(=O)Cc1nc(-c2cccs2)oc1C	61387470	AWQWTOSNFYVHDG-UHFFFAOYSA-N	277.345	3.373	30	40	CGEB	
CCOP(=O)(/N=C1/SC[C@H](C)S1)OCC	100775402	LTQSAUHRSCMPLD-RDONPILCSA-N	269.328	3.392	30	40	CGEB	endogenous,in-man
N#C[C@@H](C(=O)C[C@@H]1CCCO1)c1nc2ccccc2s1	48520576	ROPORSCUYGQOOZ-QWRGUYRKSA-N	286.356	3.042	30	40	CGEB	
O/N=C1/c2ccccc2-c2nnc(-c3ccccc3)cc21	13571666	QOXXQCDGXARNAG-JZJYNLBNSA-N	273.295	3.351	30	40	CGEB	
CN(C)C1(CNc2ccc(C#N)cn2)CCCCCC1	69443999	SAMVAPYLLXBWEG-UHFFFAOYSA-N	272.396	3.020	30	40	CGEB	
N=C(O)C1CCN(C/C(O)=N/c2cccc(Cl)c2)CC1	82108691	UKGCNFSHMIXFMI-UHFFFAOYSA-N	295.770	3.175	30	40	CGEB	
CC(C)n1c(C#N)cc(N)c1Oc1ccc(F)cc1	225882671	WBYKRDSSCBNDLS-UHFFFAOYSA-N	259.284	3.454	30	40	CGEB	
COC[C@@H](NCc1cc(C#N)ccc1F)c1ccc(C)o1	97373876	AXPWQQOTCOEJBS-OAHLLOKOSA-N	288.322	3.076	30	40	CGEB	
O=C(O)/C=C/c1cccc(/N=C/c2ccc([N+](=O)[O-])o2)c1	226193	BSLDPERGZQKEQI-YKVSOSGNSA-N	286.243	3.036	30	40	CGEB	
N#Cc1c(F)cc(Br)c2cccnc12	1690107112	PHTGVPZHTBCDGK-UHFFFAOYSA-N	251.058	3.008	30	40	CGEB	
C=CC[C@H]1CCCC[C@]12CNC(=O)N(c1ccccc1)N2	5382823	BBPZUIDIEFAXPA-YOEHRIQHSA-N	285.391	3.226	30	40	CGEB	
CC(=O)c1ccccc1NC(=O)c1cccc(C#N)c1	6832399	IHNMFTRCKCYODT-UHFFFAOYSA-N	264.284	3.013	30	40	CGEB	
Cc1ccccc1Nc1nnc(SCC#N)s1	3564833	CHUNCCMLZOZICC-UHFFFAOYSA-N	262.363	3.206	30	40	CGEB	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1	2332242345	IBAPEFNPPOLKAU-XNRPHZJLSA-N	262.349	3.057	30	40	CGEB	
Cc1ccccc1CN(C)C(=O)NCC#Cc1ccccc1	40071273	DKVRDDKECQJXMO-UHFFFAOYSA-N	292.382	3.188	30	40	CGEB	
N#Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1	20122509	VNNHCYWEJIVMFK-UHFFFAOYSA-N	275.355	3.372	30	40	CGEB	
Cc1ccccc1OCc1nc(C#N)c(N2CCCCC2)o1	200352	NKNLLGMVMPRBDN-UHFFFAOYSA-N	297.358	3.424	30	40	CGEB	
CCCc1nc2ccccc2n1C[C@H](C#N)CCC#N	32514443	DVMVSCRCIOAADD-ZDUSSCGKSA-N	266.348	3.432	30	40	CGEB	
N#Cc1ccc(NC[C@H]2C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	6756431	XQGMYWDHBFAEFE-CYZMBNFOSA-N	271.320	3.315	30	40	CGEB	
O=C1C=C(NCc2cccnc2)C[C@H](c2ccccc2)C1	100541977	JCIVPVTYMNVTDM-INIZCTEOSA-N	278.355	3.202	30	40	CGEB	
N#Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1	1624762	OPXRYADHJIJHHC-UHFFFAOYSA-N	259.264	3.021	30	40	CGEB	
COC[C@H](C)Nc1nc(-c2ccc(C#N)cc2)cs1	44867607	DWKHFGLYYPLMRG-JTQLQIEISA-N	273.361	3.129	30	40	CGEB	
CN(Cc1ccsc1)C(=O)/C=C/c1ccccc1C#N	48232260	FGTSLADGCPTXKD-VOTSOKGWSA-N	282.368	3.292	30	40	CGEB	
C=C(C)Cn1c(=S)[nH]c2cc(Cl)ccc2c1=O	7328613	WEHDFGOVYBAIHV-UHFFFAOYSA-N	266.753	3.289	30	40	CGEB	
Cc1ccccc1[C@@H]1C[C@@H](C)N(c2nccnc2C#N)C1	77983913	HDAHCPOFJCVACV-ZIAGYGMSSA-N	278.359	3.039	30	40	CGEB	
N#Cc1cc(Br)c(Cl)nc1-c1cccnc1	96510650	OKWNFZHXGNEKCA-UHFFFAOYSA-N	294.539	3.431	30	40	CGEB	
O[C@H](c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F	131299002	OSMMFGZFDVPVAL-SSDOTTSWSA-N	262.124	3.440	30	40	CGEB	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccco1	15108086	UQQARWFPBLGWIE-MRXNPFEDSA-N	293.326	3.485	30	40	CGEB	
C[C@@H]1[C@@H](c2ccccc2)O[C@@H](C#Cc2ccccc2)N1C	20111396	YIEKZEKWISFCPM-MNEFBYGVSA-N	277.367	3.456	30	40	CGEB	biogenic
C=CCn1cnc2c(-c3cccc(F)c3)csc2c1=O	23126183	UQRKGIUGMUGFNC-UHFFFAOYSA-N	286.331	3.450	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1	25116721	KXQUMGDAVDKRSF-UHFFFAOYSA-N	286.281	3.109	30	40	CGEB	
Cc1nc(-c2ccccc2)sc1C(=O)N(C)CCC#N	57814322	XQLFTQXYNVYLCC-UHFFFAOYSA-N	285.372	3.104	30	40	CGEB	
O=C(/C=C/c1cccc2c1OCCCO2)c1cccnc1	48326230	JPQCCNRMSOPBIG-BQYQJAHWSA-N	281.311	3.139	30	40	CGEB	
C=CCOc1ccc(/C=N/Nc2oc(CC)nc2C#N)cc1	28467645	CUHFXDQVPCRMLR-WOJGMQOQSA-N	296.330	3.119	30	40	CGEB	
CCOC(=O)c1ccc(NCc2ccc(C#N)cc2)cc1	11039822	FWPLZGFFMDAWLC-UHFFFAOYSA-N	280.327	3.347	30	40	CGEB	
CCOc1ccc(/N=C\c2cccc(OCC(=O)O)c2)cc1	409213811	VRDYZRASDXSEBK-WQRHYEAKSA-N	299.326	3.299	30	40	CGEB	
C[C@H]1c2ccsc2CCN1C(=O)c1ccc(C#N)cc1	7829479	NOIGADKTVVUYEL-NSHDSACASA-N	282.368	3.379	30	40	CGEB	
CCSCC[C@H](C)N(C)C(=O)c1cccc(C#N)c1	75380495	LVCDUCFYYFZJGV-LBPRGKRZSA-N	276.405	3.162	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N\Nc1ccccn1	31667590	LHIDPIRPQMWAOY-NVNXTCNLSA-N	276.683	3.089	30	40	CGEB	
CN(/N=C\c1ccccc1)C(=S)Nc1ccccc1	33731972	FMHOAIRXMFKWOP-VBKFSLOCSA-N	269.373	3.349	30	40	CGEB	
CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC	208771298	SDSADONFJZCILG-BJMVGYQFSA-N	295.722	3.063	30	40	CGEB	
Cc1ccc(C)c(NC(=O)[C@H](C#N)Cc2ccncc2)c1	420021	KCTGYCBIJVCXSC-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
Cc1cc(NC(C)C)n2c(nc3ccccc32)c1C#N	536534	SNKDGGSNDFPHMC-UHFFFAOYSA-N	264.332	3.488	30	40	CGEB	
N#CCC(=O)Nc1nc2ccc(SC(F)F)cc2s1	1454268	MENYYCCDSPNKDX-UHFFFAOYSA-N	299.327	3.463	30	40	CGEB	
C=CCSc1nnc2c3cc(CC)ccc3n(C)c2n1	4856315	NVZGMSCUGBPGQF-UHFFFAOYSA-N	284.388	3.357	30	40	CGEB	
Cc1ccc(C)c(NC(=O)c2cccc(C#N)c2)c1	3518678	LQESAJBAYBYFIE-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
C/N=C1\S/C(=C\c2cccn2-c2ccccc2)C(=O)N1C	17167402	IJZGGIGWVYUHOO-SJKKTQPASA-N	297.383	3.009	30	40	CGEB	
CN(C)/C=N/c1ccc(OCc2ccccc2)cc1	8663844	JHYREHHPNAKNQM-GHRIWEEISA-N	254.333	3.487	30	40	CGEB	
Cc1nc(S[C@@H](C)C#N)c2c3c(sc2n1)CCC3	6114105	OLTAUJUJIPCHCH-ZETCQYMHSA-N	275.402	3.493	30	40	CGEB	
C[C@@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1	4862999	SFECSRDBATWEHZ-BANARVHJSA-N	283.327	3.040	30	40	CGEB	
N#Cc1cccc(OCC(=O)c2ccc3c(c2)CCC3)c1	7191846	ZKYBVVLAHBSTDT-UHFFFAOYSA-N	277.323	3.309	30	40	CGEB	
N#CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1	9497567	NLZJAOIECRNTDV-UHFFFAOYSA-N	290.322	3.167	30	40	CGEB	
N#Cc1cccnc1N[C@@H]1CCOC2(CCCCC2)C1	95425701	RKBWYAJCGROQMJ-CQSZACIVSA-N	271.364	3.247	30	40	CGEB	
N#Cc1ccccc1COc1ccc(/C=C/[N+](=O)[O-])cc1	33483061	NEGKNOJCBMVNJF-MDZDMXLPSA-N	280.283	3.385	30	40	CGEB	
CCC(O)(C#CCN1CCCC[C@H]1c1cccnc1)CC	55243858	PPSRHNPMNUEENB-KRWDZBQOSA-N	286.419	3.163	30	40	CGEB	biogenic
N#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1	35874975	KALLUAMTZFFSDE-UHFFFAOYSA-N	258.284	3.077	30	40	CGEB	
C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccc(F)c1	44293302	MIUKCYOKNVKXQL-LLVKDONJSA-N	260.312	3.087	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2O)cc1	49538703	CVIUOQUFJVUJFY-XBXARRHUSA-N	299.282	3.205	30	40	CGEB	
Oc1ccccc1/C=N/n1cc(-c2ccccc2)nc1S	6210997	DVBDNLSSVSRFAD-LICLKQGHSA-N	295.367	3.427	30	40	CGEB	
C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O	5355915	IPLJDPYEDULBAK-UHFFFAOYSA-N	274.316	3.274	30	40	CGEB	endogenous,in-man
O=S1(=O)OCCC1=C(c1ccccc1)c1ccccc1	1723880	JGFMEAIDWLPZFO-UHFFFAOYSA-N	286.352	3.196	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)cc1C	3445380	AZGNDQFVEANEMN-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C	411674	VCBANENQENLRKW-RQZCQDPDSA-N	297.383	3.265	30	40	CGEB	
C[S@]1(=O)=N/C(=N/C(=O)Nc2ccccc2)c2ccccc21	104201663	RFKLUZDLXGHEBA-PVGBUVFQSA-N	299.355	3.136	30	40	CGEB	
C=C1[C@@H]2[C@H]3CC[C@H]([C@H]1C3)[C@H]2OC(=O)c1ccccc1C(=O)O	102917848	FVXIKFDJSKTCEW-GRIRQICOSA-N	298.338	3.142	30	40	CGEB	
Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C#N	1391033	RDNAUARQOFWSNE-UHFFFAOYSA-N	279.126	3.435	30	40	CGEB	
N#Cc1nc(Cc2cccs2)oc1NCc1ccco1	35673032	MCIHMPTVWMLPER-UHFFFAOYSA-N	285.328	3.404	30	40	CGEB	
Cc1noc(C(C)C)c1C(=O)Nc1cccc(C#N)c1	8135455	VJTHFHUJXDTAMZ-UHFFFAOYSA-N	269.304	3.230	30	40	CGEB	
O=C1CC(c2ccco2)CC(=O)C1=C1Nc2ccccc2N1	9287748	QDMDJBKKSLZJLA-UHFFFAOYSA-N	294.310	3.044	30	40	CGEB	
C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@H](C)C#N	71915491	LITCMVXKLSAJLE-QWRGUYRKSA-N	298.308	3.160	30	40	CGEB	
CC1(CO)CCN(c2cc(C#N)ccc2C(F)(F)F)CC1	97097013	RSXGCUWNVUAOFT-UHFFFAOYSA-N	298.308	3.176	30	40	CGEB	
CC1=CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1	535887434	HPXIGMMAYYPNFL-UHFFFAOYSA-N	294.314	3.171	30	40	CGEB	
C[C@H](NC(=O)CC#N)c1cc(F)c(Cl)cc1Cl	184987636	OTKUWTAGFCBIKV-LURJTMIESA-N	275.110	3.223	30	40	CGEB	
N#CCCN(Cc1ccco1)Cc1cccc(F)c1F	96448419	JUBIUYXWMIPYAA-UHFFFAOYSA-N	276.286	3.474	30	40	CGEB	
CC(=O)c1ccc(OCc2ccc(C#N)cc2F)cc1	11297269	QBUPUEVGTQGKGV-UHFFFAOYSA-N	269.275	3.479	30	40	CGEB	
CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(C)C)cc1	147721	DOBNIIQZJIECRE-MRXNPFEDSA-N	296.374	3.279	30	40	CGEB	
O=C(/C=C/Nc1ccccc1O)c1ccc(F)cc1	100460765	BJOOQDYZDOPGTL-MDZDMXLPSA-N	257.264	3.340	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc(C#N)c2)s1	100871593	CNFVZGSKRYFKRT-ZDUSSCGKSA-N	294.335	3.134	30	40	CGEB	
CN(C)/C=C1\Cc2c(Cl)cc(Cl)cc2C1=O	29763421	GDKVVQLXMBFLII-VOTSOKGWSA-N	256.132	3.178	30	40	CGEB	
N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c1	11034669	OCQWFCLKIDHWJM-QGZVFWFLSA-N	289.338	3.287	30	40	CGEB	
CCO/N=C\c1c[nH]c2ccc(Br)cc12	12858845	NAPUTMHXBJYVNI-AUWJEWJLSA-N	267.126	3.301	30	40	CGEB	
CCCCC/C(O)=N/S(=O)(=O)Cc1ccccc1	48519351	WRTJTDDSDZXNDC-UHFFFAOYSA-N	269.366	3.053	30	40	CGEB	
O=C1N/C(=N\c2cccnc2)S/C1=C\c1cccs1	9088556	QDVSDDGGDDUAMY-XFFZJAGNSA-N	287.369	3.035	30	40	CGEB	
N/C(=N\OCc1ccc(Cl)cc1Cl)c1ccccn1	5280586	COYIYZJIXNSVTB-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
Cc1cc(C)n(Cc2cccc(Cl)c2)c(=O)c1C#N	59849280	RYCXGGCTGJIOGN-UHFFFAOYSA-N	272.735	3.039	30	40	CGEB	
CCC(=O)N(CC1CC1)c1cc(Cl)ccc1C#N	84718239	SMIIIJRYKDOKFB-UHFFFAOYSA-N	262.740	3.365	30	40	CGEB	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])Oc2ccccc21	33957132	RNXMXHKXTAGBNJ-ZROIWOOFSA-N	267.240	3.211	30	40	CGEB	
Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CC1CCC1	218783342	ITUXHZTXUQIHNB-CYBMUJFWSA-N	254.333	3.139	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCCC2)n1Cc1ccccc1	225872581	NAYSENIIWBUFRQ-UHFFFAOYSA-N	294.402	3.371	30	40	CGEB	
C[C@@H](C#N)N1CC=C(c2cn(C)c3ccccc23)CC1	96009867	LPAODBCIFYXPNL-ZDUSSCGKSA-N	265.360	3.179	30	40	CGEB	
O/C(=N/CC(F)(F)F)Nc1cnc(-c2ccccc2)nc1	330031630	BKJRSBGEJTWMKL-UHFFFAOYSA-N	296.252	3.032	30	40	CGEB	
CC1(C)OB(c2c(Cl)ccc(Cl)c2F)OC1(C)C	687816121	UFYDDVVESCNNEK-UHFFFAOYSA-N	290.958	3.432	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nncc3ccccc23)cc1	5119695	YKBYDLJJUPPLAP-WOJGMQOQSA-N	292.342	3.475	30	40	CGEB	
COc1cc(/C=N/c2ccccc2)cc([N+](=O)[O-])c1O	8109774	WAACORPSGWROMK-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
O/N=C1\CCCCCC[C@@H]1n1nnc2ccccc21	16545705	GXVQOYGZWNWAEC-AOHITCTBSA-N	258.325	3.157	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N/Nc1ccccn1	17014911	LHIDPIRPQMWAOY-OVCLIPMQSA-N	276.683	3.089	30	40	CGEB	
O=C(/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1O	108522627	LAYZCSLQSNGMKL-ZROIWOOFSA-N	285.255	3.082	30	40	CGEB	
C=C(C)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O	9154937	OGZBHNOMBPQZGY-SFHVURJKSA-N	294.354	3.183	30	40	CGEB	
N#Cc1cccc(NC(=O)CCCOc2cccc(F)c2)c1	20261576	RTUFVQGLRDJYBF-UHFFFAOYSA-N	298.317	3.495	30	40	CGEB	
N#Cc1cccc(/C=C2\SC(NC3CCCC3)=NC2=O)c1	21957531	CKUGYTPDMSGRAP-ZROIWOOFSA-N	297.383	3.061	30	40	CGEB	
O=C1C=C/C(=N\Nc2ccccc2[N+](=O)[O-])c2ccccc21	110460060	PRYOJEGTERIDMU-GHRIWEEISA-N	293.282	3.164	30	40	CGEB	
CC(C)(C#N)N1CCN(c2cccc(C(F)(F)F)c2)CC1	20387132	ZAWZNTLFJNWIQO-UHFFFAOYSA-N	297.324	3.130	30	40	CGEB	
O=C1/C(=C/c2cn3ccccc3n2)Cc2ccccc21	44979859	LFCYNEFJSQDUAJ-JLHYYAGUSA-N	260.296	3.157	30	40	CGEB	
C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1cccc(C#N)c1	71185021	LUDSZGUPGYTSMP-SNVBAGLBSA-N	296.292	3.361	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)o1	16046629	XMAHCWFCKANKOC-HWKANZROSA-N	270.284	3.255	30	40	CGEB	
COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1O	39199026	QZTUBNKNQLBQCC-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	73640138	GAMDDQCEZPEIEX-UHFFFAOYSA-N	273.244	3.198	30	40	CGEB	
C/C(Cl)=C/CC1=C(O)C(=O)c2ccccc2C1=O	16924753	CIQJJECXAKFBRN-VURMDHGXSA-N	262.692	3.410	30	40	CGEB	
Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	5612272	JTZYFQRPRRURDD-MHWRWJLKSA-N	250.305	3.317	30	40	CGEB	
N#Cc1ccccc1CO/N=C/c1ccccc1F	15553194	LRLHLFSPGKUENL-VCHYOVAHSA-N	254.264	3.248	30	40	CGEB	
N#Cc1c(-c2c(Cl)cccc2Cl)noc1N	19948346	VEWJUKCZYBVZIT-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	
Cc1cc(C)cc(C(=O)O/N=C2/C[C@H](C)N(C)C[C@@H]2C)c1	5361803	SZODBIJMCWIIGC-IAOFPLEJSA-N	288.391	3.176	30	40	CGEB	
COc1cc(F)c(C(=O)C(F)(F)C(F)(F)F)cc1F	575243239	XVPRPBYCDJKLME-UHFFFAOYSA-N	290.134	3.354	30	40	CGEB	
CCOc1ccccc1/C=N/N=C/c1ccccc1O	1709441	BSDWKECUMMWPFC-JYFOCSDGSA-N	268.316	3.244	30	40	CGEB	
C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	101756307	RHGUNEDPDRSPKE-BMFAXAFESA-N	294.398	3.230	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1	3965586	HDSDUHZGXYSYKW-XFSBKJJWSA-N	270.259	3.451	30	40	CGEB	
Cc1ccc([C@H](C)NC(=O)CCc2ccc(C#N)cc2)o1	23306855	CSMLQRQWZHCFQN-ZDUSSCGKSA-N	282.343	3.270	30	40	CGEB	
C[C@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1	1213563	SFECSRDBATWEHZ-BXZUDYATSA-N	283.327	3.040	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3F)[C@]3(C#N)C[C@H]1CC[C@@]23C	100867236	YAILYRXPNDLNJT-IEGACIPQSA-N	298.361	3.370	30	40	CGEB	
COc1cc(C#N)ccc1OCc1cn2cc(C)ccc2n1	12520142	ADZDRUXLYQSRCX-UHFFFAOYSA-N	293.326	3.102	30	40	CGEB	
O=C(/C=N/Nc1cccc(O)c1)c1ccccc1Cl	3214624	FGAAPBNRYONHTD-CXUHLZMHSA-N	274.707	3.326	30	40	CGEB	
CC(C)Cc1nc(C#N)c(NCCc2ccccc2)o1	28628022	KCQDIRNCRXBMDW-UHFFFAOYSA-N	269.348	3.399	30	40	CGEB	
CC(C)[C@@H](C(=O)/N=C1/NCCS1)c1ccc(Cl)cc1	3401909	BDZXBWOFMCKTQQ-GFCCVEGCSA-N	296.823	3.299	30	40	CGEB	
CCOc1cc(Br)c(CC#N)cc1OCC	4206983	UVTUFXSNVAFMGD-UHFFFAOYSA-N	284.153	3.313	30	40	CGEB	
CC(C)Oc1ccc(CNC(=O)c2cccc(C#N)c2)cc1	72331665	FSLPCLOTTDBZEU-UHFFFAOYSA-N	294.354	3.275	30	40	CGEB	
CC(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)n1	307197897	WWSASYOHTQVMAG-UHFFFAOYSA-N	281.592	3.158	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/N=C/c1ccccc1O	67957212	WFEUZFKDNXQCNF-XXGWVQAISA-N	295.298	3.419	30	40	CGEB	
C=CCNC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1	80344918	BUPUCZQAEUQUAI-VXGBXAGGSA-N	270.159	3.399	30	40	CGEB	
N/C(=N/OCc1cc(-c2ccccc2)on1)c1ccsc1	50820475	XQAUQLKAJLGSIZ-UHFFFAOYSA-N	299.355	3.240	30	40	CGEB	
Cc1ccnc(/N=C/c2c(C)nn(-c3ccccc3)c2O)c1	17720006	NJZDUEVCJWLFOF-YBFXNURJSA-N	292.342	3.340	30	40	CGEB	
C=CCOc1cc(Br)c(C#N)cc1OCC	2761831	FQDRMBUEXVNZFM-UHFFFAOYSA-N	282.137	3.284	30	40	CGEB	
N#C[C@H](c1ccccc1)N1CCC(c2ccccc2)=N1	4125482	DNDBKGVUGHXLQO-QGZVFWFLSA-N	261.328	3.361	30	40	CGEB	
N#Cc1cc2ccc1CCc1ccc(c(C#N)c1)CC2	409590	ZNAXZVWVJHSCLK-UHFFFAOYSA-N	258.324	3.314	30	40	CGEB	
CN(C)c1ccc(CNCc2ccc(C#N)cc2)cc1F	58195538	YVHWNBVOKGMEQR-UHFFFAOYSA-N	283.350	3.053	30	40	CGEB	
CCOC(=O)/C(C)=N/Nc1ccc(N2CCCCC2)cc1	4663614	NHDHXSCUTWTQHQ-GHRIWEEISA-N	289.379	3.028	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2cccc(F)c2)c1O	4705175	HJOCQTRICGGSFB-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
C=C(C)COc1cccc(NC(=O)c2ccco2)c1	9823806	SBAHEFSWXVEJCN-UHFFFAOYSA-N	257.289	3.487	30	40	CGEB	
C[C@](C#N)(NC(=O)C[C@H]1C=CCC1)C1CCCCC1	71908448	AVKUSHXLHLLGGH-XJKSGUPXSA-N	260.381	3.321	30	40	CGEB	
Cc1cc(F)cc(C#C[C@@](C)(O)c2ccccc2)c1	95632272	UPNFEEUUXVNQTM-QGZVFWFLSA-N	254.304	3.393	30	40	CGEB	
CCOc1ccc(CCC(=O)N[C@H](C#N)CC(C)C)cc1	69463686	SZTXEIOGCGBTCH-HNNXBMFYSA-N	288.391	3.072	30	40	CGEB	
N#Cc1ccc(-c2ccc(N3CCOCC3)s2)s1	16430753	BQROCCLBUALQSL-UHFFFAOYSA-N	276.386	3.185	30	40	CGEB	
C#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@@H]1C	36023023	IAAKUFFGGFOSEZ-VKJFTORMSA-N	271.404	3.016	30	40	CGEB	
Oc1c(Cl)cc(Cl)cc1/C=N/C[C@@H]1CCCO1	68656	QYYKYMRQDABKAR-JFEKIERCSA-N	274.147	3.297	30	40	CGEB	
COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1	135166	PDWOLASWSYRIBX-UHFFFAOYSA-N	283.331	3.212	30	40	CGEB	
CCCc1nc(NC[C@H]2CCCO2)c(C#N)c2c1CCCC2	20573243	KNWKFUHJNBJTKX-CYBMUJFWSA-N	299.418	3.375	30	40	CGEB	
CC[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O	103210126	FNLMDINMPUBPBS-DNVKNGBESA-N	250.338	3.049	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)O[C@H]2CC[C@H](C#N)C2)cc1	89991062	DLTHSDPKWJMTFQ-NMUURSEASA-N	285.343	3.334	30	40	CGEB	
CCOc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N	19862841	RFVAETOBPYCSPX-UHFFFAOYSA-N	298.733	3.126	30	40	CGEB	
C=CCN1C(=O)S/C(=C\Nc2ccc(C)cc2)C1=O	36636234	JGOVICGLLGKUDV-XFXZXTDPSA-N	274.345	3.130	30	40	CGEB	
Brc1cccc(/C=N\Nc2nccs2)c1	32653937	ZJMCTGLRGQYPLG-QPEQYQDCSA-N	282.166	3.352	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1ccccc1F	49903765	OBDIYOCNQGMXDD-CYBMUJFWSA-N	298.317	3.155	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)c(C)c1	223755434	KGLCKHASNPPVSB-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
CCCCCCCCNC(=O)c1ccc2c(c1)nnn2C	97995788	YIBGCHGPXGWLRI-UHFFFAOYSA-N	288.395	3.059	30	40	CGEB	
Nc1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1	96508991	SDLFAVYGNABBJD-UHFFFAOYSA-N	291.166	3.481	30	40	CGEB	
N#Cc1cnc(NCCNc2cccc3ccccc23)cn1	97096734	DIPBUADRROFCGP-UHFFFAOYSA-N	289.342	3.025	30	40	CGEB	
O=C(O)c1ccccc1C(=O)/C=C/c1ccccc1	4026424	XHISZGCLMMMERP-ZHACJKMWSA-N	252.269	3.281	30	40	CGEB	biogenic
Cc1ccc(NC(=S)N/N=C/c2ccccc2O)cc1	498377	OVHMKBPLRDYIKQ-MHWRWJLKSA-N	285.372	3.021	30	40	CGEB	
CCOc1ccccc1/C=N\N=C/c1ccccc1O	16919532	BSDWKECUMMWPFC-WHYMJUELSA-N	268.316	3.244	30	40	CGEB	
CC(C)(C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	20387086	SKWHWEZKFHOTDE-UHFFFAOYSA-N	298.217	3.418	30	40	CGEB	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1F	297176	YGRKLXQUJBWPDO-LZYBPNLTSA-N	274.251	3.499	30	40	CGEB	
CCOc1ccc(-c2nnc(S[C@H](C)C#N)o2)cc1	8271501	QVSYAGQUTOWEBG-SECBINFHSA-N	275.333	3.139	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)cc2)cc1	7717908	HNDSXVFMYCQYGK-IZZDOVSWSA-N	296.322	3.355	30	40	CGEB	
CCCCCCCCCCNC(=O)CCC(=O)O	101464250	YPVYKRHTZVIFLX-UHFFFAOYSA-N	257.374	3.108	30	40	CGEB	
Cc1cccc(/C=N\CC/N=C\c2cccc(C)c2O)c1O	104373674	WAFYGQIIQPSIEH-YZLQMOBTSA-N	296.370	3.253	30	40	CGEB	
CCOc1ccc(/N=C\c2ccc(NC(C)=O)cc2)c(O)c1	104108990	OUFAIQIZLIEULE-WQRHYEAKSA-N	298.342	3.500	30	40	CGEB	
CN(/N=C/C=N/N(C)c1ccccc1)c1ccccc1	59447968	CZZIRIVKIQOMML-HBKJEHTGSA-N	266.348	3.231	30	40	CGEB	
N#Cc1ccc(C(=O)/C=C/c2csc([N+](=O)[O-])c2)cc1	48578876	CQUWMKOMBYNNKC-ZZXKWVIFSA-N	284.296	3.424	30	40	CGEB	
COc1cccc(/C=C2\COc3ccccc3C2=O)c1	13137633	KINCTXZFCJAUIZ-UKTHLTGXSA-N	266.296	3.354	30	40	CGEB	
C/C(=N\N)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O	13638633	XSEROSRGXGVHSE-CIAFOILYSA-N	291.354	3.186	30	40	CGEB	
O=C1/C(=C/c2cccc3ccccc23)N2CCC1CC2	39323244	AJHSKARRJJFMLZ-ATVHPVEESA-N	263.340	3.475	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C)cc1	18142718	BLUQANQXLGWIGM-MNDPQUGUSA-N	292.342	3.186	30	40	CGEB	
N#CC1(NC(=O)CCc2ccsc2)CCCCC1	73171354	OIEOVHASRDNKGB-UHFFFAOYSA-N	262.378	3.023	30	40	CGEB	
Cc1cc2c(cc1/C=N/OCc1ccccc1C#N)OCO2	408594654	JECCHYSCEZSOIR-DJKKODMXSA-N	294.310	3.146	30	40	CGEB	
C[C@H](c1ccc(C#N)cc1)N1CCC[C@H](c2ccnn2C)C1	76017211	ZIDDAPONADESSE-PBHICJAKSA-N	294.402	3.232	30	40	CGEB	
N#CCCC[S@@](=O)c1nc(-c2ccc(F)cc2)cs1	187062085	WJCNSBNTOVMSQS-LJQANCHMSA-N	294.376	3.361	30	40	CGEB	
ON=C(Cn1ccnc1)c1ccc(Cl)cc1Cl	256008458	WDFDJSRQMAZXEJ-UHFFFAOYSA-N	270.119	3.068	30	40	CGEB	
N#Cc1c(Br)nc2c(c1C#N)CCCCCC2	15107855	XYTYYWPOJMNJOX-UHFFFAOYSA-N	290.164	3.246	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1	6401761	NKKMQZHFHHWLAX-LBPRGKRZSA-N	250.301	3.049	30	40	CGEB	
N#Cc1ccc(COc2ccc(/C=C/C(=O)O)cc2)cc1	20134216	ABOGXFPTLAPMOS-JXMROGBWSA-N	279.295	3.235	30	40	CGEB	
COc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]	12403616	KAGADRJJCLKSAF-XNTDXEJSSA-N	271.276	3.049	30	40	CGEB	
Cc1ccc2c(c1C)OC[C@@H]2NCc1cccc(C#N)c1	78553830	QSRFYKHWSIRWPT-KRWDZBQOSA-N	278.355	3.398	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1	58824276	ADQHULUNGKYNSE-JLHYYAGUSA-N	292.334	3.455	30	40	CGEB	
C[C@H](C#N)N(C(=O)c1cccnc1Cl)c1ccccc1	78875580	PYKPWDLVHIXNKT-LLVKDONJSA-N	285.734	3.294	30	40	CGEB	
C=CCn1c(C)nnc1SCc1csc(CCC)n1	43999007	GTWZEZJIECKEJW-UHFFFAOYSA-N	294.449	3.474	30	40	CGEB	
COc1cc(C#N)ccc1OCc1cc(-c2ccco2)on1	12818209	WVXXYVGAENFFLS-UHFFFAOYSA-N	296.282	3.394	30	40	CGEB	
COc1ccc(NC(=O)[C@H](C)O/N=C/c2ccccc2)cc1	15366716	XSBDTHBCYCALPP-HTMJNSLASA-N	298.342	3.073	30	40	CGEB	
CC(C)CSc1nc2c(cc1C#N)C(=O)CCC2	95349966	IFLGONBJUXLVQJ-UHFFFAOYSA-N	260.362	3.220	30	40	CGEB	
CC#CCCCOC(=O)c1cccc(-c2nnc(C)o2)c1	95416002	LFFSZAIMJJDWNA-UHFFFAOYSA-N	284.315	3.005	30	40	CGEB	
Cc1n[nH]c([C@H](Nc2ccc(C#N)c(Cl)c2)C(C)C)n1	89497052	VMZGEJLGAMXDQS-CYBMUJFWSA-N	289.770	3.447	30	40	CGEB	
C=CCOc1cc(C(=O)N2CCCC2)cc2occc12	72240266	WUGJVQWLUCHKEX-UHFFFAOYSA-N	271.316	3.234	30	40	CGEB	
C#Cc1cccc(NC(=O)[C@@H](C)c2c(C)noc2C)c1	89526226	DJGKYWGGESIWIQ-JTQLQIEISA-N	268.316	3.015	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1cc2c(cc1O)OCO2	16952404	XJKKLFWCBUZGIJ-VOTSOKGWSA-N	268.268	3.017	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1	5543887	SVCFXEJYYFCQDC-JXMROGBWSA-N	293.282	3.367	30	40	CGEB	
Cc1ccc(C)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1	100642441	TZADXGOAAZDLMT-UVTDQMKNSA-N	293.322	3.401	30	40	CGEB	
C=C(C)CN(CC)C(=O)CNc1cccc(Cl)c1OC	60088510	GJQQAYBJODZCMA-UHFFFAOYSA-N	296.798	3.185	30	40	CGEB	
C[C@@H](/C=N\N1C(=O)c2ccccc2C1=O)c1ccccc1	4963575	MGMGPUJOGQHNGQ-SJWFJVLYSA-N	278.311	3.072	30	40	CGEB	
COc1ccccc1/C=N/OC(=O)Nc1ccccc1	6849012	GZJDPJQOOWLFLQ-LFIBNONCSA-N	270.288	3.278	30	40	CGEB	
C[C@@H](c1nc(C2CC2)no1)N(C)Cc1ccc(C#N)cc1	52581299	WODQDZHUEOMWQM-NSHDSACASA-N	282.347	3.012	30	40	CGEB	
COC1=C(Br)C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100363459	KFKZGCHSBFNDLQ-MADCSZMMSA-N	273.170	3.265	30	40	CGEB	
C/[N+]([O-])=C\CC(=O)c1ccc(-c2ccccc2)cc1	12351152	LULQNUWRFIBRLJ-SFQUDFHCSA-N	253.301	3.137	30	40	CGEB	
C/C(=N/CC/N=C(\C)c1ccccc1O)c1ccccc1O	103002035	HBWQABMAERJRHP-LRVMPXQBSA-N	296.370	3.416	30	40	CGEB	
Cc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)cc1	28873027	UVFDWMYIBBZMKY-NSHDSACASA-N	285.372	3.367	30	40	CGEB	
Cc1c(Nc2ncccc2C#N)cnn1C1CCCC1	302873948	DPIVEOOZFYOBHV-UHFFFAOYSA-N	267.336	3.317	30	40	CGEB	
CN(CCC(=O)Nc1ccc(C#N)cc1)Cc1cccs1	12938060	AMOISJUPVXHDBB-UHFFFAOYSA-N	299.399	3.080	30	40	CGEB	
COc1cccc(CN(C)Cc2ccc(C#N)cc2)c1OC	15299975	JKFDVVMWDKAISA-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
C[C@@H]1[C@@H](c2ccccc2)O[C@H](C#Cc2ccccc2)N1C	20111397	YIEKZEKWISFCPM-LZQZEXGQSA-N	277.367	3.456	30	40	CGEB	biogenic
N#Cc1ccccc1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1	71795746	OWDXJXAMXYNRAT-CABCVRRESA-N	280.302	3.440	30	40	CGEB	
C[C@@H]1c2cccn2CCN1Cc1ccc(C#N)cc1F	72298447	XEXAZOOZPIHQQV-GFCCVEGCSA-N	269.323	3.076	30	40	CGEB	
C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	72400263	BXPQXTJWPDQYMP-IEVKOWOJSA-N	298.382	3.042	30	40	CGEB	biogenic,in-vitro
N#CCCN(Cc1cc(F)c(F)c(F)c1)CC1CC1	95982894	DNXLCCUYUQLMBF-UHFFFAOYSA-N	268.282	3.230	30	40	CGEB	
C#C[C@H](OC(=O)c1cccc(Br)c1)C1CC1	89261394	AQUMPLGSIGRADU-LBPRGKRZSA-N	279.133	3.018	30	40	CGEB	
CN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	89335287	JHXFBDUCRIKWKR-WDEREUQCSA-N	283.158	3.079	30	40	CGEB	
N#CCCSc1nc(C2CC2)n(-c2ccccc2)n1	9953114	HIVHANNCDPGBPU-UHFFFAOYSA-N	270.361	3.150	30	40	CGEB	
C[C@H](Nc1cccc(C#N)n1)c1cccc([N+](=O)[O-])c1	178927007	ZZMKBZLLNDGHDB-JTQLQIEISA-N	268.276	3.035	30	40	CGEB	
COc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1	31904395	NYOYSHYLTFCUGO-YBEGLDIGSA-N	266.304	3.018	30	40	CGEB	
C=CCN(CC=C)c1ncc(Br)cc1C	42783627	NLJLHZBYNVLLLE-UHFFFAOYSA-N	267.170	3.331	30	40	CGEB	
C=C(Br)Cc1ccccc1OC(C)=O	85650704	ZGQAZMQUUYKZSI-UHFFFAOYSA-N	255.111	3.063	30	40	CGEB	
CC(C)=C/C(O)=N/S(=O)(=O)Cc1ccccc1Cl	83791927	AKAKBKMTPDNMNX-UHFFFAOYSA-N	287.768	3.093	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1	4252722	AACDPQIFRBEZFP-VMPITWQZSA-N	270.284	3.003	30	40	CGEB	
Cc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(C)o3)C2=O)o1	19791860	NXJTUBNGGDODQD-DJJIWSAGSA-N	297.354	3.471	30	40	CGEB	
C=CCCN1CCC(COc2ccnc(C)c2)CC1	1775996060	SPCXHAJRDWIDLN-UHFFFAOYSA-N	260.381	3.057	30	40	CGEB	
COc1ccc([C@@H](C#N)Cc2ccccc2)c([N+](=O)[O-])c1	1715076	NIYLYQYBHPNQIC-CYBMUJFWSA-N	282.299	3.453	30	40	CGEB	
Cc1cc(C2=NN/C(=N\c3ccccc3)SC2)c(C)[nH]1	23622525	KQBZFKAZJHWGDM-UHFFFAOYSA-N	284.388	3.360	30	40	CGEB	
COc1ccccc1N1C(=O)CS/C1=N\c1ccccc1	100289816	KBMFZNVCKNWTSE-MSUUIHNZSA-N	298.367	3.463	30	40	CGEB	
CCO/C=N/c1sc2c(c1C#N)C[C@H](C(C)C)OC2	1821075	DQIOOWLXQVNSHH-GGNJANJASA-N	278.377	3.413	30	40	CGEB	
CC(=O)C1=C(NC(=O)/C=C/c2ccccc2)C[C@@H]2[C@@H]1C2(C)C	108602706	DHVFSNAUKKTGJC-HVHMOWFCSA-N	295.382	3.335	30	40	CGEB	
N#Cc1ccc(Oc2ccc3c(c2)CCC(=O)N3)cc1	19867881	SOCCRDOZGHFXBX-UHFFFAOYSA-N	264.284	3.235	30	40	CGEB	
COc1ccc(CCC(=O)Nc2ccc(C#N)cc2)cc1	6880843	RAQNUPLXCPFKQO-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
CC(=O)Nc1ccc(OCc2cccc(C#N)c2)c(F)c1	70007430	ZGUDUOSBDNFFSY-UHFFFAOYSA-N	284.290	3.235	30	40	CGEB	
CN(C(=O)c1cccc(C#N)c1)[C@H]1CCc2ccccc21	32905633	FXLZVEQPBYMWQD-KRWDZBQOSA-N	276.339	3.318	30	40	CGEB	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@]1(c2ccccc2)CO1	72207941	NBIXUVVBBYYAMJ-YOEHRIQHSA-N	291.391	3.461	30	40	CGEB	
C=CCN1CCC(N[C@H]2CCCc3sccc32)CC1	96477249	KHTNPHYAWNMNFV-HNNXBMFYSA-N	276.449	3.366	30	40	CGEB	
CCCc1c(C)nc(N)c(C#N)c1-c1ccccc1	19525224	FFQNSLZWWZZGLI-UHFFFAOYSA-N	251.333	3.463	30	40	CGEB	
N#Cc1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1	18055001	IMWWMYXFFYENRF-UHFFFAOYSA-N	265.272	3.161	30	40	CGEB	
C#CCOc1ccc(CNc2ccc(OC)cc2)cc1	7275708	GQVBUMMIMNQYIN-UHFFFAOYSA-N	267.328	3.319	30	40	CGEB	
N#Cc1nc(COc2ccccc2)oc1NCc1ccco1	794739	DLEKRYBDMGAQAV-UHFFFAOYSA-N	295.298	3.330	30	40	CGEB	
Cc1cc(C)c(C#N)c(NCCc2ccccc2)n1	25369026	BXWNSVCIQZNINM-UHFFFAOYSA-N	251.333	3.225	30	40	CGEB	
CC1(C)CC(=O)C2=CN(Cc3ccccc3)CCN=C2C1	20674257	ADBBBXKMQRJZKB-UHFFFAOYSA-N	282.387	3.216	30	40	CGEB	
COC(=O)c1cccc(/N=C/c2cc(C)n(C)c2C)c1C	408776385	NNFJJTAZEGFYBD-VCHYOVAHSA-N	284.359	3.488	30	40	CGEB	
N/N=C1\c2ccccc2-c2n[nH]c(C3CCCCC3)c21	18032945	DABCAENGONARIW-OBGWFSINSA-N	266.348	3.149	30	40	CGEB	
C[C@H](C=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1	66054923	YEUASEYJCPDLQY-YPMHNXCESA-N	263.337	3.087	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccc2ccccc2n1	14626639	RRKVLIMRZUIMEP-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
CC(C)Cn1cc(NCc2cc(C#N)cs2)cn1	90199701	HZBAFKRDCQNPNS-UHFFFAOYSA-N	260.366	3.084	30	40	CGEB	
CCc1cc(C)n(Cc2ccc(C#N)cc2)c1C=O	78405177	CJCKKWDIONVXRJ-UHFFFAOYSA-N	252.317	3.091	30	40	CGEB	
N#Cc1cccc(NC(=O)c2conc2-c2ccccc2)c1	225869690	VKAGIWFYDSXBLJ-UHFFFAOYSA-N	289.294	3.466	30	40	CGEB	
C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2)C1	225865973	YFUSRIXDFCVGCB-CQSZACIVSA-N	294.402	3.227	30	40	CGEB	
CC1(C)OB(/C=C/CCO[C@@H]2CCCCO2)OC1(C)C	195943804	RCXKQCXECXMTBA-BCRSCGJKSA-N	282.189	3.107	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1CCC[C@H](C)C1	260825852	IVBDJFRPKHHCNE-RYUDHWBXSA-N	260.385	3.149	30	40	CGEB	
CN(C)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1	14359939	LYSTXQOIFGVAFH-GZTJUZNOSA-N	299.330	3.212	30	40	CGEB	
CCc1ccc(C(=O)/C=C\Nc2cc(C)no2)cc1	16161447	UPMFGPAWJWQRRG-HJWRWDBZSA-N	256.305	3.354	30	40	CGEB	
CC(C)c1nc(CC(=O)Nc2sccc2C#N)cs1	31683362	YPEQSYVXPLPCNP-UHFFFAOYSA-N	291.401	3.381	30	40	CGEB	
COc1cccc2c1CC[C@@H]2Nc1ccc(C#N)nc1	163251843	DUJRAALTJXQMTB-HNNXBMFYSA-N	265.316	3.061	30	40	CGEB	
CC(C)c1nc(CC(=O)Nc2ccc(C#N)cc2)cs1	31673556	XEERXNAIRQWONF-UHFFFAOYSA-N	285.372	3.319	30	40	CGEB	
C#CCNC(=O)N[C@H](c1ccccc1)c1ccc(C)c(C)c1	32794881	LKRJBFODJHEKDT-GOSISDBHSA-N	292.382	3.325	30	40	CGEB	
CC[C@@H](CC#N)N[C@@H](C)CCc1ccc2c(c1)OCO2	54182565	FCGJJXXCPUIFKI-JSGCOSHPSA-N	274.364	3.018	30	40	CGEB	
N#CC1(C#N)[C@H]2C=C[C@@H](c3coc4cccc2c34)C1(C#N)C#N	102952335	IXBYUNCAQXOWQZ-KBPBESRZSA-N	296.289	3.251	30	40	CGEB	
COc1cc(C(C)=O)ccc1OCc1cccc(C#N)c1	10216316	CBNMBZQOYJPIFD-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
O=S(=O)(Cc1ccccc1)/N=C(\O)C1CCCCC1	48519350	HFRYRUSVFCDRQG-UHFFFAOYSA-N	281.377	3.053	30	40	CGEB	
N#CC1(C(=O)Nc2ccccc2Br)CCCC1	20962469	RHSVAAVYBGCRMF-UHFFFAOYSA-N	293.164	3.472	30	40	CGEB	
O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	6341013	QSUBTJLDHQGITP-XVNBXDOJSA-N	296.278	3.010	30	40	CGEB	
CCc1nc(SCc2ccccc2C)nc(N)c1C#N	225891575	PDUDCOXIUCWBGO-UHFFFAOYSA-N	284.388	3.094	30	40	CGEB	
CCCCCn1nc(OCc2ccc(C)cc2)c(C#N)c1N	225836343	FRWBTWFSMCVXFL-UHFFFAOYSA-N	298.390	3.415	30	40	CGEB	
N#Cc1cccc(C(=O)c2cnc3ccccc3c2)c1	45028943	GKXBDTOSJDEZAY-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
C=C1CCCN(C(=O)c2nc3ccccc3s2)C1	618254192	NSMSMDBGRUECFI-UHFFFAOYSA-N	258.346	3.089	30	40	CGEB	
CCOC(=O)Nc1ccc(NC2CCC2)cc1C#N	97371151	KTOXQTVIMZQAAJ-UHFFFAOYSA-N	259.309	3.091	30	40	CGEB	
CN(C)c1ccc(/C=N\c2cc([N+](=O)[O-])ccc2O)cc1	90719158	OKSVVZUFNYVOMJ-YBEGLDIGSA-N	285.303	3.117	30	40	CGEB	
COC(=O)C(=O)/C=C/c1ccc2oc3ccccc3c2c1	20220398	XVCRHFYCXXALRF-SOFGYWHQSA-N	280.279	3.341	30	40	CGEB	
CO/N=C\C(C#N)=N/Nc1ccc(Oc2ccccc2)cc1	100377646	RAGUCMXTDTVKBX-HFFHEWJKSA-N	294.314	3.403	30	40	CGEB	
CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O	100756771	QKRFNJZLDFJRQC-UHFFFAOYSA-N	279.343	3.304	30	40	CGEB	
C=CC/N=C(/S)Nc1ccc2nc(C)c(C)nc2c1	13471026	OYEYLQJEVNWXKX-UHFFFAOYSA-N	272.377	3.130	30	40	CGEB	
CCSc1cc(C(=O)[C@H](C#N)c2ccccn2)ccn1	97112922	NSVJIRWMYILUNE-GFCCVEGCSA-N	283.356	3.079	30	40	CGEB	
C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)CCCC2	225788188	OQWDSNABVFAPFU-MRXNPFEDSA-N	273.376	3.025	30	40	CGEB	
C=CCOc1c(C(=O)OC)sc(Cl)c1Cl	96511031	IVGHRTQWZHZQQL-UHFFFAOYSA-N	267.133	3.406	30	40	CGEB	
CC(C)(C)/N=C1/N=[S@@](=O)(c2ccccc2)OC1(C)C	95470201	DUTJAYABHFXLJZ-LBKOFNPBSA-N	280.393	3.434	30	40	CGEB	
C=CCOc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1	5001193	ZBOKCOVIFSSXFW-KRWDZBQOSA-N	281.311	3.072	30	40	CGEB	
COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1	20267626	OLXNOFYNVWJHED-UHFFFAOYSA-N	293.370	3.480	30	40	CGEB	
CSc1ccc(/C=N/c2cccc(C(N)=O)c2)cc1	297154	KMWHOKOEQSYKDS-LICLKQGHSA-N	270.357	3.258	30	40	CGEB	
CC(Nc1ccc(O)cc1)=C1C(=O)c2ccccc2C1=O	2582189	GAEASLFAWQTTGD-UHFFFAOYSA-N	279.295	3.157	30	40	CGEB	
O=C1C(Cl)=C(Nc2ccccn2)C(=O)c2ccccc21	1671929	KOFBPJOIBUBKJD-UHFFFAOYSA-N	284.702	3.023	30	40	CGEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1	12403692	QIBUZINZLVBULK-RVDMUPIBSA-N	255.277	3.431	30	40	CGEB	
C[C@]12CN(C(=O)c3cccs3)[C@]3(C#N)C[C@@H]1CC[C@@]23C	101023535	CFAUMHWHPWJMGQ-DDWPSWQVSA-N	286.400	3.293	30	40	CGEB	
Cc1cc(CSCc2cc(C#N)ccc2F)on1	75584308	SFYYGSKTQNXQQF-UHFFFAOYSA-N	262.309	3.427	30	40	CGEB	
CCC[C@@H](O)C#C[C@@](C)(O)c1ccc2ccccc2c1	3156553	KBVCLWTWULUYFW-QZTJIDSGSA-N	268.356	3.212	30	40	CGEB	
C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc(N(C)C)cc1	12616153	IXODRPLFGLKPSZ-DOWDVJJFSA-N	259.397	3.349	30	40	CGEB	
CCOc1nc(S)c(C#N)c(-c2ccccc2)c1C#N	38921979	GNZKELASMNXPMU-UHFFFAOYSA-N	281.340	3.179	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2ccc(C)cc2)c(C)n1	6490231	ZKTKONRYQNTRTM-MDZDMXLPSA-N	254.333	3.416	30	40	CGEB	
N#Cc1ccc(C(=O)Oc2ccccc2Cl)cc1	14465496	WNVUMPBLXYWKLI-UHFFFAOYSA-N	257.676	3.431	30	40	CGEB	
C=CCOc1ccc(NS(=O)(=O)c2cccs2)cc1	4938137	MGJSGNBNCCFBNJ-UHFFFAOYSA-N	295.385	3.114	30	40	CGEB	
CC1CCC2(CC1)OC[C@@H](CNCC(C)(C)CCC#N)O2	95991164	YPTSDSIWSVCSTL-ISXOHVOVSA-N	294.439	3.228	30	40	CGEB	
CC(C)Cc1ccc([C@H](C)N[C@@H](C)/C(O)=N/C(=N)O)cc1	38386209	AXJQUGKPNBJJSQ-RYUDHWBXSA-N	291.395	3.373	30	40	CGEB	
C=CCNC(=O)Nc1nc2c(s1)CCc1ccccc1-2	44224840	HODXTAUGIOKMLQ-UHFFFAOYSA-N	285.372	3.216	30	40	CGEB	
CCOc1ccccc1/N=C\c1cc([N+](=O)[O-])ccc1O	83292241	ZTDAQBGTVDNAQL-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
Cc1cccc(Cc2c(N)cc(C#N)n2CC(C)C)c1	225852277	XJLNYJGUUFTJAF-UHFFFAOYSA-N	267.376	3.497	30	40	CGEB	
CC1(C)Cc2cc(CC#N)cc(Br)c2O1	95863138	JAKKHPKVLIOCFO-UHFFFAOYSA-N	266.138	3.229	30	40	CGEB	
N#CCC[C@H](C#N)Cn1ccc(-c2cccs2)n1	96484750	XJTXBHJADGMCNI-LLVKDONJSA-N	256.334	3.055	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1O	45994	YCGQCCOZQBDGEZ-LDADJPATSA-N	299.399	3.411	30	40	CGEB	
N#CC(C#N)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	8579293	POMXQAJRTLIQGV-VIFPVBQESA-N	250.088	3.264	30	40	CGEB	
COC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1C	493042	GYFIEDFSWFLLOL-CXUHLZMHSA-N	256.305	3.169	30	40	CGEB	
N#Cc1cc(Br)ccc1N[C@H]1C[C@@H]2CC[C@@H]1O2	104393661	LLFZJFNXDLNYKC-DRZSPHRISA-N	293.164	3.053	30	40	CGEB	
CCCCCCCCNC(=O)CSc1ncccn1	100944061	KCENUVLYHCIUMM-UHFFFAOYSA-N	281.425	3.045	30	40	CGEB	
C(=N/NC1=NCCCCC1)\c1c[nH]c2ccccc12	3178796	HZUGIOKMHRUHMF-WOJGMQOQSA-N	254.337	3.064	30	40	CGEB	
CC(C)COc1ccc(C#N)cc1Br	64034184	KMXCJFAXAMLPTC-UHFFFAOYSA-N	254.127	3.356	30	40	CGEB	
C=CCNC(=O)c1sc(-c2ccc(OC)cc2)nc1C	6760036	JLAQRICSHDZZLY-UHFFFAOYSA-N	288.372	3.043	30	40	CGEB	
COc1ccc(-c2cc(C#N)c(S)nc2C)cc1	68812765	HBIHFCFPKOIZBJ-UHFFFAOYSA-N	256.330	3.226	30	40	CGEB	in-vitro
N#Cc1cc(N)ccc1Nc1cnc2ccccc2c1	408712867	XUXPPANJKATDHV-UHFFFAOYSA-N	260.300	3.432	30	40	CGEB	
C[C@H]1CCC[C@](C#N)(NC(=O)Cc2ccc(F)cc2F)C1	87368281	PRCSAULHPPTWRQ-ZBEGNZNMSA-N	292.329	3.096	30	40	CGEB	
C=C(C)CNC1(c2ccc(F)cc2F)CCOCC1	95985860	JKYTXXMIETZAKF-UHFFFAOYSA-N	267.319	3.136	30	40	CGEB	
CC(=O)Nc1ccc(/C=N\Nc2ccccc2)cc1	31723625	MITYRPOKQBVKMJ-WJDWOHSUSA-N	253.305	3.091	30	40	CGEB	
C[C@H]1c2ccccc2CN1C(O)=Nc1cn(C)nc1C1CC1	329635045	UEJCTMDGXWNHJW-NSHDSACASA-N	296.374	3.420	30	40	CGEB	
N#CC1(COc2ccc(Br)cc2)CCOCC1	85390538	IFPIVFZEESXEKS-UHFFFAOYSA-N	296.164	3.148	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CC[C@@H]2CCCC[C@@H]2C1	221958452	GKXBUTVDRHQGAG-SZEAAXRHSA-N	262.397	3.127	30	40	CGEB	
C=C(Cl)CN(C)Cc1csc([C@H](C)OC)n1	84667565	BUPFZRWXVKBYFC-VIFPVBQESA-N	260.790	3.035	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C/c1ccco1	1709335	DPNAEBUUDXMHIW-IROCBMIISA-N	277.667	3.294	30	40	CGEB	
CC(=O)/C(=N\Nc1ccccc1Cl)N1CCCCC1	101400586	AOTGYCSVSDOQLM-SAPNQHFASA-N	279.771	3.140	30	40	CGEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(N2CCOCC2)cc1	6563261	FUSSTOIESIOQSB-CMDGGOBGSA-N	288.391	3.064	30	40	CGEB	
C[S@@]1(=O)=N/C(=N/C(=O)Nc2ccccc2)c2ccccc21	104201673	RFKLUZDLXGHEBA-UEBLJOKOSA-N	299.355	3.136	30	40	CGEB	
CC(C)c1nn(C)cc1C=C1C(=O)c2ccccc2C1=O	44012979	OJEDNZWWQSGPLV-UHFFFAOYSA-N	280.327	3.006	30	40	CGEB	
N#Cc1ccccc1-c1ccc(CN2CCC(O)CC2)cc1	57561407	YIDUCXCJLSHWKG-UHFFFAOYSA-N	292.382	3.182	30	40	CGEB	
CCCCCCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1	12918250	XQQIXEQEAMQRPO-UHFFFAOYSA-N	296.374	3.155	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc3n[nH]cc3c2)c1O	18144475	KXFRSXWGDNLXME-RQZCQDPDSA-N	281.315	3.418	30	40	CGEB	
CC(C)C[C@H]1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1	73191144	UKNKMDWJOKFJOS-DKRLNXSXSA-N	282.387	3.466	30	40	CGEB	
CCOc1ccc(NC(=O)[C@](C)(CC)OCC)c(C#N)c1	225817366	MMAZSKSJOXWZME-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
C=CCOc1c(C(=O)O)oc2ccc(Cl)cc12	96510831	ANDZIYLHIFZHRP-UHFFFAOYSA-N	252.653	3.349	30	40	CGEB	
C=CCNC(=O)c1cccnc1Sc1ccccc1	68766288	LKZRRGYPILKTEO-UHFFFAOYSA-N	270.357	3.149	30	40	CGEB	
O=C1C=Cc2ccccc2/C1=N\Nc1ccccc1F	100209963	JAOWVQLKJVIAAR-KNTRCKAVSA-N	266.275	3.238	30	40	CGEB	
C=CCn1c(C)c(C(=O)OCC)c2cc(OC)ccc21	226758211	PXCZUHDIXWBRGO-UHFFFAOYSA-N	273.332	3.321	30	40	CGEB	
CCCc1nn(-c2nc3ccccc3o2)c(O)c1CCC#N	14607913	BFPAZXZYOVWEJZ-UHFFFAOYSA-N	296.330	3.128	30	40	CGEB	
COc1ccc(NC(=O)/C(=C\c2ccccc2)C(C)=O)cc1	5601736	ODAXUXKBZGTDPI-ATVHPVEESA-N	295.338	3.306	30	40	CGEB	
CC(C)CCCNC(=O)N[C@@H](C)c1ccc(C#N)cc1	31122234	VKWUNSHOYLUGFE-ZDUSSCGKSA-N	273.380	3.355	30	40	CGEB	
N#Cc1ccccc1C(=O)c1ccccc1CN1CC=CC1	2515878	DCNYNZQNKBDIQE-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
C/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccccn1	6487053	ZKSCCNZKLCCYNG-PDGQHHTCSA-N	284.388	3.101	30	40	CGEB	
C[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1	19708280	AQVVNDBOOJFKHM-JTQLQIEISA-N	281.334	3.466	30	40	CGEB	
C=C(Cl)CSc1nncn1-c1ccccc1OC	12537867	AXVQRJNOHDIBSC-UHFFFAOYSA-N	281.768	3.121	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2cccc(Cl)c2)cc1	3563937	CZTGICLELVJQRF-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
CN(C[C@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1	48950190	AUPYDRVCMUIXFE-GFCCVEGCSA-N	284.281	3.192	30	40	CGEB	
C(=N/N=c1\[nH]c2c(s1)CCc1ccccc1-2)\c1ccco1	27299405	JUVGAGDWKGDMOL-LICLKQGHSA-N	295.367	3.370	30	40	CGEB	
C=CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1	22075907	SCWQMYJHACSPOT-SFHVURJKSA-N	283.371	3.075	30	40	CGEB	
O=C(C#Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F	39402313	JLQHDTDAQBOUBB-UHFFFAOYSA-N	298.157	3.440	30	40	CGEB	
CCCSc1nc(N)c(C#N)c(C2CCCCC2)n1	225894829	VVZOVDZVEDRVAF-UHFFFAOYSA-N	276.409	3.480	30	40	CGEB	
C=CCCCCCCCC/C=C/C[C@@H](O)C[C@@H](O)CO	72320375	XGZOTDFONIAWEC-CSLLIFPHSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
CC(=O)N1CCc2cccc(C/C(=N/O)c3ccccc3)c21	16951753	YWVSYDUESFOTDX-ZPHPHTNESA-N	294.354	3.017	30	40	CGEB	
N#Cc1ccccc1COc1ccc(Cl)cc1C(=O)O	13013891	QTRHCDVHEAROJN-UHFFFAOYSA-N	287.702	3.489	30	40	CGEB	
Cc1ccc(O)c(C(=O)C/C(=N\O)C(F)(F)C(F)F)c1	100784913	JEZDXZZLRHFUPT-LICLKQGHSA-N	293.216	3.004	30	40	CGEB	
COc1ccc(CC#N)c(OCc2ccccc2)c1	1558459	GHQVMARKZDBYKZ-UHFFFAOYSA-N	253.301	3.340	30	40	CGEB	
C=C(Cl)CSc1nc(N)c2ccsc2n1	22133157	KYYGOFXQJMDHMC-UHFFFAOYSA-N	257.771	3.118	30	40	CGEB	
CC(C)CO/C(O)=N/c1nnc(-c2ccccc2)s1	50011947	MLYYBAIPSNQZFS-UHFFFAOYSA-N	277.349	3.423	30	40	CGEB	
C=CC[C@@H](C)[C@@H](C)NCCc1cn2ccccc2n1	95419949	ZSWSATUNAVUCDO-ZIAGYGMSSA-N	257.381	3.067	30	40	CGEB	
N#Cc1ccc(N2CC[C@@H](SC3CCCC3)C2=O)cc1	73866858	HCGLMIUQENMZOB-OAHLLOKOSA-N	286.400	3.339	30	40	CGEB	
CC1(C)C[C@@H](N(CC#N)Cc2ccccc2)C(C)(C)O1	95992735	RIQBCWJUCPCJAC-OAHLLOKOSA-N	272.392	3.358	30	40	CGEB	
COc1cccc2c1C(=O)/C(=C\c1ccccc1)O2	225321065	KYIQBODILRNAEN-GXDHUFHOSA-N	252.269	3.311	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1ccc(Cl)c(C)c1	95631670	RARLCAYSENIBGA-GFCCVEGCSA-N	252.741	3.399	30	40	CGEB	
N#CCCCN1CCC(c2ccc(F)c(F)c2)CC1	69809328	ZMRLQPPCNGDIDA-UHFFFAOYSA-N	264.319	3.448	30	40	CGEB	
C/C(=N\Nc1nncc(-c2ccccc2)n1)c1ccc(C)o1	5006141	LDIAXXIPVABQKG-XDHOZWIPSA-N	293.330	3.276	30	40	CGEB	
COc1ccc(C(=O)C=C(SC)SC)cc1	5359027	VQUUGQMOOHOVHS-UHFFFAOYSA-N	254.376	3.445	30	40	CGEB	
CCCCCCCCCCNC(=O)[C@@H]1CCCN1C	3156438	GMDQSGSYQGFUOQ-HNNXBMFYSA-N	268.445	3.338	30	40	CGEB	
CSc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1	47380300	MVXBSSZDIBNLAF-RMKNXTFCSA-N	272.373	3.347	30	40	CGEB	
C=CCNC(=S)NC12CC3C[C@](C)(C1)C[C@](C)(C3)C2	100980724	QGIAHEGSXFRSEJ-ZTTSNEECSA-N	278.465	3.386	30	40	CGEB	
O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)c1cccnc1	8053753	JOMJPCJNFAHYSI-ONEGZZNKSA-N	287.702	3.360	30	40	CGEB	
N=c1[nH]nc(-c2cccc(/N=C/c3ccccc3)c2)s1	408718063	GNDXDTNPRXCXPR-LICLKQGHSA-N	280.356	3.368	30	40	CGEB	
CN(CC=O)C(=O)OCC1c2ccccc2-c2ccccc21	44563737	MEKHYFIFCBVDTM-UHFFFAOYSA-N	295.338	3.066	30	40	CGEB	
COc1cc(Br)c(OC(C)C)c(C#N)c1	225288447	VTEPNIIASQJGKL-UHFFFAOYSA-N	270.126	3.117	30	40	CGEB	
Cc1cc(C)cc(N/N=C2\C(=O)Nc3c(F)cccc32)c1	223759693	VRSHQEDVMBIPNT-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
Cc1s/c(=N\N=C\c2ccccn2)[nH]c1-c1ccccc1	41213166	BIOXSZJLWPHZIG-WOJGMQOQSA-N	294.383	3.381	30	40	CGEB	
CC[C@@H](C)Oc1cc(CNc2cnccc2C#N)ccn1	225601270	LQIJEGFVQRAQGK-GFCCVEGCSA-N	282.347	3.138	30	40	CGEB	
C[C@@H]1OCC[C@H]1SCc1ccc(F)c(C#N)c1	95974122	PYAKJISGIQYFTN-TVQRCGJNSA-N	251.326	3.108	30	40	CGEB	
O=C1C(c2ccc([N+](=O)[O-])cc2)=Cc2ccccc21	255188342	JLIKEGLPYCDEBS-UHFFFAOYSA-N	251.241	3.332	30	40	CGEB	
Cc1cc(N2CCC(C#N)(c3ccccc3)CC2)nnc1C	2087044517	VEQKGOLOLMTVHR-UHFFFAOYSA-N	292.386	3.155	30	40	CGEB	
CCn1cc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cn1	10110131	HEWUPJLZRPVHDY-IRXDYDNUSA-N	293.374	3.291	30	40	CGEB	
Cc1ccc(C#N)c(S[C@H](C(=O)O)c2ccccc2)n1	154670	MLUIDMPGQWTGRH-ZDUSSCGKSA-N	284.340	3.180	30	40	CGEB	
CC(C)N(Cc1ccc(C#N)cc1)C(=O)C1CCC1	75434471	JFJOCSHSUHOPPY-UHFFFAOYSA-N	256.349	3.095	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	100971324	XQGMYWDHBFAEFE-RTXFEEFZSA-N	271.320	3.315	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(C)o1	9157426	VRYSLINZMPKLLU-OAHLLOKOSA-N	268.316	3.341	30	40	CGEB	
C=CCNC(=O)Nc1cccc(COCc2ccco2)c1	47602544	RVFAYVQYPGKPQY-UHFFFAOYSA-N	286.331	3.304	30	40	CGEB	
CCCN(Cc1ccc(C#N)cc1)C(=O)c1c(C)noc1C	45497885	ZAXZVJVCSBBVPO-UHFFFAOYSA-N	297.358	3.216	30	40	CGEB	
N#Cc1ccccc1NC(=O)COc1ccc2c(c1)CCC2	3357850	FLSFHNAWOLVBSE-UHFFFAOYSA-N	292.338	3.064	30	40	CGEB	
O=c1[nH]c2ccc(/N=C/C=C/c3ccccc3)cc2[nH]1	6227400	OWQVPADCEPIOIO-CUQLSPFUSA-N	263.300	3.272	30	40	CGEB	
CCCCC(=O)N1C[C@@H](C)S/C1=N\c1cccnc1	65562209	CMTDGISLPLLEQR-QSJBWMMGSA-N	277.393	3.223	30	40	CGEB	
N#CC1(Cc2ccc(Br)cc2F)CC1	306204905	XKTAGQSDQLJHCR-UHFFFAOYSA-N	254.102	3.434	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)NCCC(C)C	408708256	WOIZAMSPLYUNHV-UHFFFAOYSA-N	298.471	3.406	30	40	CGEB	
COc1ccc(-n2c(C)cc(C(=O)CC#N)c2C)cc1	85396867	LAVRELIEDJASNY-UHFFFAOYSA-N	268.316	3.199	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1C	44843978	KIANOXMTOUMQCC-MDZDMXLPSA-N	294.354	3.211	30	40	CGEB	
COC1=CC(=O)C(C(=O)/C=C\c2ccccc2)=C(O)C1(C)C	81149557	WSDGCFPVOKQCPI-KTKRTIGZSA-N	298.338	3.220	30	40	CGEB	
CC(C)n1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867154	RCNAGMVLUKAECJ-VXGBXAGGSA-N	260.385	3.005	30	40	CGEB	
C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)c1cccs1)C[C@]32C	245241382	CFAUMHWHPWJMGQ-BQDHKBFISA-N	286.400	3.293	30	40	CGEB	
CC1(C)OB(c2cnc(Cl)c3sccc23)OC1(C)C	306322830	UYJIHXNYKIYWHQ-UHFFFAOYSA-N	295.600	3.249	30	40	CGEB	
C[C@H](CCC=O)C1CCN(C(=O)OC(C)(C)C)CC1	310013462	LZMGHJUMIOMQFW-GFCCVEGCSA-N	269.385	3.249	30	40	CGEB	
C[C@@H]1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1	19832453	PSFJIBBWNHSNIN-LLVKDONJSA-N	263.344	3.327	30	40	CGEB	
COc1ccccc1/C=N/Nc1ccc(F)cc1F	4919280	ZEQWOVVBSJQREV-RQZCQDPDSA-N	262.259	3.419	30	40	CGEB	
Cc1c(Cl)cccc1NCC(=O)N[C@@](C)(C#N)C(C)C	15290590	ABNNQBFALOFRHM-HNNXBMFYSA-N	293.798	3.115	30	40	CGEB	
N#CCc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1	89857808	VWCIJJWBVWFARW-MRXNPFEDSA-N	292.338	3.006	30	40	CGEB	
CCNC(=S)N/N=C/c1cn(C(C)C)c2ccccc12	409374015	XSKDXXBUHILGHT-RQZCQDPDSA-N	288.420	3.040	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1ccccc1F	225854616	LPICUBXWIQPOIR-UHFFFAOYSA-N	257.312	3.082	30	40	CGEB	
C=CCNc1ncc(-c2ncc[nH]2)c(-c2ccc(F)cc2)n1	12219389	RLHBYEUIEANTOV-UHFFFAOYSA-N	295.321	3.271	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1	17146830	LBZPKCQXIJFJKS-WAPJZHGLSA-N	282.295	3.320	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/Nc1ccc(Cl)cc1	6345070	AYGQGXKXYLVIMD-UHFFFAOYSA-N	271.707	3.108	30	40	CGEB	
N#CC1(C#N)[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1	9328158	YBRVFKCQAJJXSR-HZPDHXFCSA-N	290.297	3.456	30	40	CGEB	
CC(C)C(=O)Nc1oc(-c2ccccc2)cc1C#N	144032	GQAIJIZWHQGHSU-UHFFFAOYSA-N	254.289	3.413	30	40	CGEB	
CC(=O)C1=C(NC(=O)/C=C/c2ccccc2)C[C@H]2[C@H]1C2(C)C	108602715	DHVFSNAUKKTGJC-YPIYOKMSSA-N	295.382	3.335	30	40	CGEB	
N#Cc1ccc(NCc2cc(-c3ccccc3)no2)nc1	44975923	ONHAXRIFUMAHFH-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
CC(C)C(=O)N1CCCS/C1=N\c1ccccc1	12601717	AIIFWYDFRREVHT-PFONDFGASA-N	262.378	3.296	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccccc2Cl)c1	3518727	BSTFECYUHXXQFT-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccnc2)cc(OC)c1OC	4811725	BPKUGYQIPHCDJR-VOTSOKGWSA-N	299.326	3.004	30	40	CGEB	
Cc1ccc(C)c(NC(=O)c2ccc(C#N)cc2)c1	7608206	KSHRQVBGANQLIW-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
CN/C(=N/Cc1cccs1)N[C@@H](C)c1ccc(C)o1	95959833	RIPJUSPJMSQIRX-NSHDSACASA-N	277.393	3.076	30	40	CGEB	
C=CCOc1c(C(=O)O)oc2ccc(Br)cc12	96510843	DJURINMTQMOKSI-UHFFFAOYSA-N	297.104	3.458	30	40	CGEB	
CCC[C@H](C#N)NC(=O)Cc1coc2c(C)c(C)ccc12	58163762	VFUPJDUOHDMKPN-CQSZACIVSA-N	284.359	3.401	30	40	CGEB	
CCOc1cccc(CNc2ccc(C#N)cc2)c1O	19951096	RGZCONXLFADDLA-UHFFFAOYSA-N	268.316	3.275	30	40	CGEB	
C=C(CS(=O)(=O)c1ccc(C)cc1)c1ccccc1	15084187	GVZJFFFPNNFHTI-UHFFFAOYSA-N	272.369	3.482	30	40	CGEB	
Cc1ccc(NC(=S)N/N=C/c2ccc(C#N)cc2)cc1	46111	RIFKYNZMOQLNNM-WOJGMQOQSA-N	294.383	3.187	30	40	CGEB	
O=C1C(=CNc2cc(Cl)ccc2O)C(=O)c2ccccc21	4741382	SJNVDGPEPJNPOP-UHFFFAOYSA-N	299.713	3.421	30	40	CGEB	
N#C[C@@H](Cc1cccnc1)C(=O)Nc1ccccc1Cl	419700	YGIHKPGMVBRTIX-GFCCVEGCSA-N	285.734	3.056	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C/c1ccco1	8637390	DPNAEBUUDXMHIW-UOUVAZQYSA-N	277.667	3.294	30	40	CGEB	
Cc1cc(/N=C2\c3ccccc3CN2c2cc(C)on2)no1	68602756	AFMXLMUBLQTIAP-WUKNDPDISA-N	294.314	3.378	30	40	CGEB	
COc1ccc([C@H](C)N(C)C[C@H](C#N)CCC#N)cc1	44907670	QLSIXTNXNOISIE-KBPBESRZSA-N	271.364	3.132	30	40	CGEB	
N#Cc1ccc(CO/N=C/c2cccc(F)c2)cc1	5472474	FNHRXAANCPWWOE-VCHYOVAHSA-N	254.264	3.248	30	40	CGEB	
CCCCN(C)/C=N/c1c(C#N)cnn1-c1ccccc1	4741198	YPEFACCJNOPYIN-QGOAFFKASA-N	281.363	3.136	30	40	CGEB	
N#Cc1cnc(NCCCOCc2ccco2)c(Cl)c1	71893869	UNJCOHVZMVNYPX-UHFFFAOYSA-N	291.738	3.218	30	40	CGEB	
Cn1ccc2c(C(=O)N[C@@H](C#N)c3ccsc3)cccc21	71847770	GANFPWLBMQJQSW-AWEZNQCLSA-N	295.367	3.234	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(O)cc1	409347993	OCMXEUIUVLPWIY-MDZDMXLPSA-N	257.289	3.492	30	40	CGEB	
COc1cccc(-c2nc3cc(C#N)ccc3o2)c1	216792676	COXXVFXLOWOPQE-UHFFFAOYSA-N	250.257	3.375	30	40	CGEB	
CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1F	225875569	FIJNEXDDALFYFR-UHFFFAOYSA-N	287.338	3.307	30	40	CGEB	
CCCCCCCC(=O)CP(=O)(OC)OC	44963221	CVMKPYXSQWWZFH-UHFFFAOYSA-N	250.275	3.402	30	40	CGEB	
COc1ccc([C@H](C#N)Cc2ccccc2)c([N+](=O)[O-])c1	5639854	NIYLYQYBHPNQIC-ZDUSSCGKSA-N	282.299	3.453	30	40	CGEB	
CS/C(=N\C#N)SCOc1ccc(C)cc1[N+](=O)[O-]	4290358	FQNNFTYYSQUPOA-ACCUITESSA-N	297.361	3.173	30	40	CGEB	
CCOc1ccc(Oc2nnc(C)c(C)c2C#N)cc1	24053001	BWSFGAWIHMRFBK-UHFFFAOYSA-N	269.304	3.156	30	40	CGEB	
N#CC1(NC(=O)Cc2c(Cl)cccc2Cl)CCCC1	60852427	NQLSVILSJNOKDG-UHFFFAOYSA-N	297.185	3.488	30	40	CGEB	
C=CCOc1cc(Cl)c(/C=C/C(=O)O)cc1OC	12394632	AQVHFBSFRSLPEU-SNAWJCMRSA-N	268.696	3.011	30	40	CGEB	
N#CCc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1	58181338	VXRKDZIOQXGCAB-UHFFFAOYSA-N	276.339	3.423	30	40	CGEB	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])Cc2c(O)cccc21	69895276	GSYQUVBJQMZITD-DHZHZOJOSA-N	281.267	3.123	30	40	CGEB	
CC(=O)Nc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1	12753502	FNGONJBFHXSDLS-UHFFFAOYSA-N	297.270	3.217	30	40	CGEB	
O/C(=N\c1ncn[nH]1)[C@@H](c1ccccc1)C1CCCC1	18195146	MFLSVYJDVJXFIM-ZDUSSCGKSA-N	270.336	3.367	30	40	CGEB	
CCCCN1C(=O)C(C)=C(C)[C@H]1Nc1ccc(C#N)cc1	9435013	MKCSWIMJJOTJGJ-INIZCTEOSA-N	283.375	3.275	30	40	CGEB	
C=CCCCN(C)C(=O)CCc1cc(OC)ccc1OC	71914817	YMGBKSOQMXNBBA-UHFFFAOYSA-N	291.391	3.061	30	40	CGEB	
COc1cccc(NC(=O)N(CCC#N)Cc2ccco2)c1	72285595	GTYNMBGPBCLDMZ-UHFFFAOYSA-N	299.330	3.236	30	40	CGEB	
CC(C)(CCC#N)CN[C@@H]1CCN(c2ccccc2)C1	95988975	XCLITSLTLAAAHQ-OAHLLOKOSA-N	271.408	3.185	30	40	CGEB	
C[C@@H]1c2ccsc2CCN1c1ccc(C#N)cn1	49957138	LYMQRMYHHQTWRI-SNVBAGLBSA-N	255.346	3.138	30	40	CGEB	
Cc1cc(C)n(Cc2ccccc2C(C)(C)C#N)n1	98020524	GASZMZOJLBEJPS-UHFFFAOYSA-N	253.349	3.349	30	40	CGEB	
CN(CCC(=O)Nc1ccccc1C#N)CC1CCCCC1	57379382	XUUBBJRCKUPSOR-UHFFFAOYSA-N	299.418	3.399	30	40	CGEB	
C/C=C\C(=O)OCCC(F)(C(F)(F)F)C(F)(F)F	1565661348	NFASITGBTKVQED-IHWYPQMZSA-N	282.155	3.329	30	40	CGEB	
N#Cc1ccsc1NC(=O)NCc1cccs1	44224871	UKKLZQZOHOEIAC-UHFFFAOYSA-N	263.347	3.003	30	40	CGEB	
CC[N+]1(CC(=O)c2ccc(F)cc2)CCCCC1	1666170	AMBJYELCTCCBSZ-UHFFFAOYSA-N	250.337	3.029	30	40	CGEB	
Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1	4243415	HGKNTSQKMGECCF-UHFFFAOYSA-N	250.117	3.008	30	40	CGEB	
COC(=O)c1c(Cl)nc(N=[N+]=[N-])n1-c1ccccc1	58177668	SUDGKGSYTNQRKB-UHFFFAOYSA-N	277.671	3.254	30	40	CGEB	
N#Cc1cccnc1N[C@H]1CCCOc2ccc(F)cc21	53583134	UCMVXZURWBXSLM-AWEZNQCLSA-N	283.306	3.418	30	40	CGEB	
N#Cc1ccccc1-c1ccc(CN2CCCC2=O)cc1	12505673	CFZQSGWUWLNOLG-UHFFFAOYSA-N	276.339	3.348	30	40	CGEB	
Cc1ccc(CN(C)C(=O)NCc2ccc(C#N)cc2)s1	71794760	RSKQUCRJDYLEDN-UHFFFAOYSA-N	299.399	3.270	30	40	CGEB	
CN(C)/N=C/C=C1/CCC/C(=C/c2ccccc2)C1=O	89310340	ASEFUTGKYZZETR-UAHVUOHSSA-N	268.360	3.297	30	40	CGEB	
O=C(/C=C/c1ccc(Cl)nc1)c1cncc(F)c1	75093940	QFUMYQDJSRHAIC-HNQUOIGGSA-N	262.671	3.165	30	40	CGEB	
N#C[C@@H](C(=O)C1CC1)c1cccc(C(F)(F)F)c1	37347065	VBVSJYOWNZHEDB-LLVKDONJSA-N	253.223	3.292	30	40	CGEB	
O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)Cc2ccccc21	35609986	UHLZXYPMVNKEKR-KPKJPENVSA-N	281.267	3.123	30	40	CGEB	
C=C1C(C)(C)[C@@]2(NC(=O)OC(C)(C)C)CC[C@]1(C(=O)O)C2	85398777	WEWULZAHWQERJX-JKSUJKDBSA-N	295.379	3.101	30	40	CGEB	
CC(C)S(=O)(=O)/N=C(\O)[C@@H](C)c1ccc(Cl)s1	79023945	USSZTUIIHADMSC-ZETCQYMHSA-N	295.813	3.200	30	40	CGEB	
COc1ccc(/C=N\Oc2ncnc3ccccc23)cc1	12420287	IIPHJTZKUWUIJD-GRSHGNNSSA-N	279.299	3.051	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C\c2cccc(Cl)c2)C1=O	16940351	VRBCOULYZCWXKK-WQLSENKSSA-N	292.718	3.117	30	40	CGEB	
O/N=C/c1cccc2c(Br)cccc12	13404329	RGTUDHIDOOAZAJ-NTUHNPAUSA-N	250.095	3.410	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccccc1	660203655	GOHPQYPULXIJMO-GASCZTMLSA-N	256.349	3.079	30	40	CGEB	
Cc1ccc(-c2nn3c(C)cc(C)nc3c2C#N)cc1	478873	KEVWBKJHKHFQME-UHFFFAOYSA-N	262.316	3.193	30	40	CGEB	
C[C@]12CN(C(=O)Cc3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@]23C	100920438	IXHJNZDIJFOPGT-KANFNMMFSA-N	294.398	3.160	30	40	CGEB	
CN(Cc1cccc(C#N)c1)Cc1ncc(C(C)(C)C)o1	46518391	GJKRVOYEQCDOMJ-UHFFFAOYSA-N	283.375	3.476	30	40	CGEB	
CCCCCCCCc1c(O)[nH]c(=S)[nH]c1=O	103770458	WLAYQUUADKWNTN-UHFFFAOYSA-N	256.371	3.041	30	40	CGEB	
N#Cc1ccccc1CO/N=C/c1ccccc1[N+](=O)[O-]	12619585	LYMLWDWYXDAVTI-LICLKQGHSA-N	281.271	3.017	30	40	CGEB	
Cc1ccc(CC(=O)N(C)Cc2cc(C#N)ccc2F)cc1	58245730	QDZVHAXIYLOCQC-UHFFFAOYSA-N	296.345	3.207	30	40	CGEB	
Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1	69582205	ZBDLAGHJZZAAHU-UHFFFAOYSA-N	295.342	3.325	30	40	CGEB	
CC(=O)Nc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1	4107888	GLKQSHFCQNOLQQ-UHFFFAOYSA-N	296.286	3.168	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)N[C@@H](C)CC	408708093	UTZNTIDQUJPRAV-AWEZNQCLSA-N	284.444	3.158	30	40	CGEB	
CSc1cc(-c2ccc(F)cc2)nc(O)c1C#N	68754787	AVPXWGGCFYWKJJ-UHFFFAOYSA-N	260.293	3.187	30	40	CGEB	
N#Cc1csc(C(=O)N[C@H]2C[C@@H]2C2CCCCC2)c1	84113765	BGXNJGMPPWKKLX-OLZOCXBDSA-N	274.389	3.318	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1[N+](=O)[O-]	9514775	WHLVRTWTTULTNA-UHFFFAOYSA-N	295.298	3.222	30	40	CGEB	
CO[C@@H](/C(O)=N/c1nc(-c2ccoc2)n[nH]1)c1ccccc1	71888469	PPXPMGMZXWAAAM-GFCCVEGCSA-N	298.302	3.040	30	40	CGEB	
C=C(Cl)CNC(=O)Nc1cccc(NC(=O)CCC)c1	72290925	BLLMODVJHTVFNH-UHFFFAOYSA-N	295.770	3.299	30	40	CGEB	
Cc1ccc(S(=O)(=O)Cc2cccc(C#N)c2)c(C)c1	75496514	QPYPLDCJDMTPBF-UHFFFAOYSA-N	285.368	3.149	30	40	CGEB	
C=CCOC(=O)C1CCC(NC2CCCCC2)CC1	64219635	CJVPUXUESDEHQJ-UHFFFAOYSA-N	265.397	3.197	30	40	CGEB	
COc1ccc(NC(=O)C2(C)CCCC2)cc1C#N	225787911	BXDKVPDOZLFMGD-UHFFFAOYSA-N	258.321	3.086	30	40	CGEB	
Cc1ccccc1C(=O)[C@H](C#N)c1ccc(F)cn1	98016228	WMVATWYLXUSEHP-CYBMUJFWSA-N	254.264	3.019	30	40	CGEB	
O=C1C=C2CC[C@@H]3[C@H](CC[C@@H]4[C@H](O)CC[C@@H]43)[C@@H]2CC1	253523938	IWENCDIEYIQYNE-FFWIBEFTSA-N	260.377	3.099	30	40	CGEB	
CC(C)NC(=S)N/N=C/C(Cl)=C/c1ccccc1	7040700	RUPHSURUJVXVHV-MSDVTEOZSA-N	281.812	3.125	30	40	CGEB	
COc1ccc(COc2ccc(C#N)cc2OC)cc1F	5473680	XNIKIINCEZCUKG-UHFFFAOYSA-N	287.290	3.294	30	40	CGEB	
COc1ccc(/C(C#N)=N/c2ccc(N(C)C)cc2)cc1	16927742	ZIWOGSZJDNCZKG-HTXNQAPBSA-N	279.343	3.406	30	40	CGEB	
N#Cc1ccccc1OCc1cc(F)cc2c1OCOC2	15361616	LPPMCESVQANKDY-UHFFFAOYSA-N	285.274	3.143	30	40	CGEB	
C=C1CCC(NC(=O)C2(c3ccccc3)CCOCC2)CC1	618256857	NFUQIWPQINWOME-UHFFFAOYSA-N	299.414	3.350	30	40	CGEB	
COc1ccc([C@@H](C#N)c2ccc([N+](=O)[O-])cc2)cc1	6411340	OMSWKLSTNUQNGN-HNNXBMFYSA-N	268.272	3.259	30	40	CGEB	
COC(=O)COc1ccc(/C=N\c2ccc(C)cc2)cc1	100284335	IBXFYUYDBRWHPH-WQRHYEAKSA-N	283.327	3.297	30	40	CGEB	
CCCCCCCNC(=S)N/N=C\c1ccccc1O	104377985	HXVDEWVFBWGMCD-ATVHPVEESA-N	293.436	3.161	30	40	CGEB	
N#Cc1c(NC(=O)c2ccncc2)sc2c1CCCC2	572750	QMVOTRUIGDHYKA-UHFFFAOYSA-N	283.356	3.146	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1c[nH]c2ccccc12	588219	PXKAHQPFSSNVAG-VXLYETTFSA-N	263.300	3.017	30	40	CGEB	
C/C(=N/O)c1ccc2c(c1)/C(=N/O)c1ccccc1-2	102024449	NTBKDTVVDKHXEL-KKWCCJFHSA-N	252.273	3.092	30	40	CGEB	
N#Cc1cnc(NOCc2ccc(Cl)cc2Cl)nc1	1396401	XEGRCTNDBJHVFY-UHFFFAOYSA-N	295.129	3.199	30	40	CGEB	
C=C(C)CSc1ncnc2c1cnn2-c1ccccc1	2444870	LSNUGJAJEZGZOX-UHFFFAOYSA-N	282.372	3.484	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccccc1)OCO2	409105522	IHDBFZQVNQATMY-SXGWCWSVSA-N	255.273	3.175	30	40	CGEB	
Cc1csc([C@H](C)NCc2ccc(F)c(C#N)c2)n1	97112117	OATCLKWNUGWJKQ-JTQLQIEISA-N	275.352	3.313	30	40	CGEB	
N#CCCCOc1cc(F)c(Br)cc1F	95734209	IJJIHNWMGBYTCU-UHFFFAOYSA-N	276.080	3.410	30	40	CGEB	
C=CCO[C@@H]1CC2(CCNCC2)c2ccc(C)cc21	96241845	LWXBMVUSBJGCMA-MRXNPFEDSA-N	257.377	3.264	30	40	CGEB	
C[C@H]1CCCC[C@@]1(C#N)NC(=O)OCc1ccccc1	96102465	PRIBRELKSQELBO-BBRMVZONSA-N	272.348	3.385	30	40	CGEB	
N#Cc1cc(Br)ccc1N[C@H]1C[C@H]2CC[C@@H]1O2	96501543	LLFZJFNXDLNYKC-WXHSDQCUSA-N	293.164	3.053	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1nnc2ccccc2n1	13404077	VYBOABQJWWJOLP-JTJQMNJYSA-N	293.370	3.433	30	40	CGEB	
Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1Cl	16346852	GINVYGKSASHMMK-FRKPEAEDSA-N	293.779	3.076	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1O	7741369	ZJBYROBZFFJROS-KRXBUXKQSA-N	272.275	3.436	30	40	CGEB	
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(O)cc1	2049243823	AZEHEBLLFINCCX-UHFFFAOYSA-N	268.268	3.017	30	40	CGEB	
CCOc1ccc(C(=O)Nc2sccc2C#N)cc1	2692895	PEJFKZXRLSUBIV-UHFFFAOYSA-N	272.329	3.271	30	40	CGEB	
O=C1/C(=N\c2ccc(F)cc2)c2cccc3c2N1CCC3	101375293	VPWYOSJNFGUNKJ-CYVLTUHYSA-N	280.302	3.239	30	40	CGEB	
CCOc1cc(Br)c(/C=N/O)cc1OCC	484339	VRIXXITXYZHAHX-NTUHNPAUSA-N	288.141	3.055	30	40	CGEB	
CCOc1ccc2c(c1)C(=O)/C(=C\NCC(C)C)S2	102766942	YXYSWJLMKULBGR-NTEUORMPSA-N	277.389	3.461	30	40	CGEB	
Cc1ccc(OC/C(=N\O)C(C)(C)C)c([N+](=O)[O-])c1	100110632	GSIBZFFIFIPFKH-WYMLVPIESA-N	266.297	3.158	30	40	CGEB	
C=CC[C@@]1(NCCc2ccccc2)C[C@H](C)N(C)C[C@H]1C	33936050	HOFFNRHAINUGIB-ZIFCJYIRSA-N	286.463	3.494	30	40	CGEB	
C=C(C)CSc1nnc(C)n1Cc1ccccc1	44865885	SXBHWOUWLHVPFT-UHFFFAOYSA-N	259.378	3.303	30	40	CGEB	
N#CCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1	78720381	WQUASXUFSDBLBG-UHFFFAOYSA-N	276.748	3.322	30	40	CGEB	
CCCCCCCCCCCCNCCNCCN	60047046	RRHLGOOTLYHTEW-UHFFFAOYSA-N	271.493	3.045	30	40	CGEB	
CSc1ccc(NC(=O)C2(C#N)CCCCC2)nc1	72286516	ROBNDNTWJQEPHL-UHFFFAOYSA-N	275.377	3.216	30	40	CGEB	
C=CCNC(=O)c1cn[nH]c1-c1ccc(OCCCC)cc1	72328974	CSIWPWOMJMVDPX-UHFFFAOYSA-N	299.374	3.171	30	40	CGEB	
COc1cc(C)c(/C=N/c2ccc(C(=O)O)cc2)cc1OC	408548638	KEBBIFGYYLOWNI-VCHYOVAHSA-N	299.326	3.461	30	40	CGEB	
COc1cccc(CCC(=O)c2ccc(C#N)cc2)c1	2516499	LYTKRNRHDSKAKT-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
CC1(C)CC(=O)C([C@H]2NCCc3ccccc32)=C(O)C1	3128293	QNGFGYDZVBMKHS-INIZCTEOSA-N	271.360	3.075	30	40	CGEB	
C=CCCC/C(C)=N\NS(=O)(=O)c1ccc(C)cc1	4963263	NRXNLKJVZBZZAJ-SQFISAMPSA-N	280.393	3.006	30	40	CGEB	
Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-]	6524614	WYMFNOSMVPKDGX-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
N#CCc1ccc(NC(=S)NCc2ccc(F)cc2)cc1	7378859	XFZNURFQIPQUAO-UHFFFAOYSA-N	299.374	3.378	30	40	CGEB	
Cc1cc(C)cc(/N=C2/C(=O)Nc3ccccc32)c1	12445699	DHPUSEHDVQFABR-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
C=C(C)COc1ccc(C(=O)N(CCOC)C(C)C)cc1	55393722	OWVGCDFTZQWCMQ-UHFFFAOYSA-N	291.391	3.139	30	40	CGEB	
O=C(O)c1ccc(/C=C2/COc3ccccc3C2=O)cc1	16952862	CGMWNDIVXUSEJG-LCYFTJDESA-N	280.279	3.044	30	40	CGEB	
C/C(=N\Cc1cccnc1)c1cc2ccccc2oc1=O	68601426	BGVZXOAQVYOERN-XDHOZWIPSA-N	278.311	3.197	30	40	CGEB	
C/N=C1/S/C(=C\c2ccc(OC(C)C)cc2)C(=O)N1C	4680106	XZNNEQXHTSIFEE-XDAOMMTBSA-N	290.388	3.006	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccccn2)cc(OC)c1OC	4862838	BPHYOXFAYJPCCZ-BQYQJAHWSA-N	299.326	3.004	30	40	CGEB	
CN(C(=O)CC#N)c1ccc(OCc2ccccc2)cc1	187911131	MNIMLBZERITLSC-UHFFFAOYSA-N	280.327	3.142	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2cccs2)c1	47823701	VJBADXMCSLWJSB-MDWZMJQESA-N	262.290	3.207	30	40	CGEB	
O/N=C(/Cc1ccc(Br)cc1)c1cccnc1	145325516	RYCIPNLVSYCCPM-SSZFMOIBSA-N	291.148	3.265	30	40	CGEB	
C=C[C@@H]1CCCCN1C(=O)[C@](C)(CC(=O)O)CC(C)C	634944752	DIKIMEQHLAUOFJ-CJNGLKHVSA-N	281.396	3.081	30	40	CGEB	
Cc1sc(NC(=O)c2ccn(C(C)C)n2)c(C#N)c1C	36701808	DUDFIDZDQREOMN-UHFFFAOYSA-N	288.376	3.266	30	40	CGEB	
Cc1nnc(NC[C@H](C)c2ccccc2)c(C#N)c1C	29374661	LJPHYSXFPUMBIS-NSHDSACASA-N	266.348	3.181	30	40	CGEB	
O=C1N/C(=N\C2CCCC2)S/C1=C\c1cccc(F)c1	20987396	FZENKOFITITDPK-LCYFTJDESA-N	290.363	3.328	30	40	CGEB	
N#Cc1ccc(/C=C/c2ccccc2C=O)c([N+](=O)[O-])c1	3844964	YDQIAJBGXGACMC-BQYQJAHWSA-N	278.267	3.449	30	40	CGEB	
COC(=O)c1occc1/C=C/C(=O)c1ccc2c(c1)CCC2	32853623	QGBHGZZCHZODJZ-BQYQJAHWSA-N	296.322	3.451	30	40	CGEB	
CCc1ccc(C(=O)/C=C\NCC(=O)c2ccccc2)cc1	4957218	BCUUFBMXDBBGJH-SEYXRHQNSA-N	293.366	3.418	30	40	CGEB	
COC(=O)[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O	51329886	QSCHCEQTPXDQSD-YGNAEDSMSA-N	278.735	3.266	30	40	CGEB	
COc1ccnc(Oc2ccc(C)cc2C)c1C#N	1398105	PDLPAEOCLUOJDT-UHFFFAOYSA-N	254.289	3.371	30	40	CGEB	
COc1cc(C(C)=O)ccc1OCc1ccccc1C#N	3376767	NVKWGCRCOWXHPX-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@@H](C)C=C(C)C[C@@H]1C	4318445	XPZFSIWXSZKPNH-HRCADAONSA-N	282.448	3.254	30	40	CGEB	
CCc1ccc(NC(=O)c2cccc(C#N)c2)cc1	5699848	AXFYYXVFHNBQOF-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
C[C@H](Nc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1	7382727	CWPXTIICUAOMNV-NSHDSACASA-N	283.306	3.136	30	40	CGEB	
Cc1cc(F)ccc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1	7750350	INNQZTLUBXUATJ-GFCCVEGCSA-N	298.317	3.412	30	40	CGEB	
CC1(C)C[C@H]1c1nnc(COc2ccccc2C#N)o1	521393800	GFCKRCCDNCQMBW-NSHDSACASA-N	269.304	3.034	30	40	CGEB	
Cc1nc2c(-c3ccc(Cl)cc3)c(C)nn2c(N)c1C#N	408948759	GJQYRNFKBABSGQ-UHFFFAOYSA-N	297.749	3.120	30	40	CGEB	
N#C[C@@H](Cc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]	3845555	BPUVEDZKPQPGCC-GFCCVEGCSA-N	297.270	3.353	30	40	CGEB	biogenic
CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C)ccc1O2	40545358	WQBIBSJVJQPCEU-INIZCTEOSA-N	271.316	3.293	30	40	CGEB	
C[C@H]1CC/C(=C\C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)C1	84686521	WEUOQMVWFIXGRO-BBLQWXAZSA-N	279.343	3.486	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(CC)s1	660067303	QDAATLQPPGNTDH-TXEJJXNPSA-N	297.445	3.182	30	40	CGEB	
CC1=CC(=O)[C@@H](/C(C)=N\c2ccccc2Cl)C(=O)O1	13154328	DYTDUQSKICCVIN-WPBJZHHJSA-N	277.707	3.078	30	40	CGEB	
COC(=O)c1ccc(/C=N/c2cc(C)ccc2O)cc1	226299	UYTBEVQQSXVJRB-LICLKQGHSA-N	269.300	3.238	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccc(C)cc2)C(=O)N1CC	5372374	HDZBWCAWSDYSHQ-MBEWDDOBSA-N	274.389	3.307	30	40	CGEB	
N#CCCN(CCC#N)Cc1cccc(Cl)c1F	152843641	PFGXLHRQOUMFPN-UHFFFAOYSA-N	265.719	3.108	30	40	CGEB	
N#CC1(C(=O)N2Cc3ccccc3C2)CCCCC1	50912510	KEHDJGKQEXZBRF-UHFFFAOYSA-N	254.333	3.003	30	40	CGEB	
C[C@H](O)CC(C#N)(c1ccccc1)c1ccccc1	1843188	UKPXNEWMOISUPE-AWEZNQCLSA-N	251.329	3.267	30	40	CGEB	
N#Cc1cc(Cl)c(N2CCCCCC2)cc1C#N	482257	USTHQNWOBJOZAS-UHFFFAOYSA-N	259.740	3.464	30	40	CGEB	
Cc1cc2ncn(C[C@H](C#N)CCC#N)c2cc1C	24097763	HYAPWNJLQXRFOQ-ZDUSSCGKSA-N	252.321	3.097	30	40	CGEB	
N#Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1	3330994	WXDAOUXCOUPOSA-UHFFFAOYSA-N	269.329	3.030	30	40	CGEB	
N#Cc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1	12818127	YBGABUVDJUYCLX-RMKNXTFCSA-N	258.280	3.326	30	40	CGEB	
Cc1ccc(OCC(=O)Oc2ccc(C#N)cc2)c(C)c1	12938727	OKUBPUMYOHJOMY-UHFFFAOYSA-N	281.311	3.160	30	40	CGEB	
COc1ccc(OC)c(/N=C/c2cccc(OC)c2O)c1	5287714	HCIBXKOSFGDJCH-LICLKQGHSA-N	287.315	3.169	30	40	CGEB	
Cc1c(C#N)c(N)n(-c2ccc(F)c(Cl)c2)c1C	6659446	BEMCENOSTBNQRG-UHFFFAOYSA-N	263.703	3.341	30	40	CGEB	
C/N=C(/NCc1ccccc1)N[C@H](C)c1ccccc1	72271846	IHBXLRPTZNCFSW-CQSZACIVSA-N	267.376	3.113	30	40	CGEB	
N#CC[C@H](C1CCCC1)n1cc(Br)cn1	85223594	XXUIJTAHLDUGJF-LLVKDONJSA-N	268.158	3.291	30	40	CGEB	
CCn1cccc1/C=N/c1ccc([N+](=O)[O-])cc1C	408930801	CFXNKKNTHBUVEX-XNTDXEJSSA-N	257.293	3.475	30	40	CGEB	
C=CCOc1cccc(NC(=O)c2ccc(C)c(N)c2)c1	216875659	QNFGLSFJMRMJIU-UHFFFAOYSA-N	282.343	3.394	30	40	CGEB	
Cc1ccc([C@H]2CN(C[C@H](C#N)CCC#N)CCO2)c(C)c1	75786858	NTXBLCSQXBFUHU-FUHWJXTLSA-N	297.402	3.120	30	40	CGEB	
CCOC(=O)c1c(-n2cccc2C#N)sc(C)c1C	223743553	NYXUZRJLYXDFGU-UHFFFAOYSA-N	274.345	3.204	30	40	CGEB	
COc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1	225884349	GGXJURXEXOXPAU-UHFFFAOYSA-N	271.320	3.324	30	40	CGEB	
C[C@H](C#N)SCC1CCN(C(=O)OC(C)(C)C)CC1	96489005	YYJZWWQLXLLWDG-LLVKDONJSA-N	284.425	3.279	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3ccccc3F)O[C@@H]2C1	242648767	RGKFCUQAWRLCBN-CZUORRHYSA-N	293.338	3.061	30	40	CGEB	
Cn1c(/C=N/c2ccc(F)cc2)nc2ccccc21	273038	ZMVVEEHZCVQXGP-LICLKQGHSA-N	253.280	3.463	30	40	CGEB	
N#C[C@@H]1CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12	5124850	SHEHFQCVHOFXCS-OSSATUEASA-N	276.295	3.196	30	40	CGEB	
C=C(C)CSc1nc2sc(C)c(C)c2c(=O)n1C	16755705	DMXYTJIRGORVEB-UHFFFAOYSA-N	280.418	3.280	30	40	CGEB	
CC(C)[C@@H]1CC[C@@H](C)c2c1nc(Cl)c(C(N)=O)c2C#N	78549730	YFWVPBLBEIWGHX-BDAKNGLRSA-N	291.782	3.342	30	40	CGEB	
C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)C1CCC(C)CC1	1565547281	NEMKCXZPFYZYQN-UIEKQHFFSA-N	277.408	3.005	30	40	CGEB	
C=CCN1CC(O)=C(c2nc3ccccc3s2)C1=N	101248043	DCIMFADZBNYODT-UHFFFAOYSA-N	271.345	3.044	30	40	CGEB	
N#Cc1ccc(C(=O)c2ccc(CN3CCCC3)cc2)cc1	2514553	PDOJYUJHYROZFM-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O	1402956	XWJQJNBKSGELNL-UHFFFAOYSA-N	258.708	3.060	30	40	CGEB	
COc1ccc(Cl)cc1C(=O)N(CC#N)C1CCCC1	78003232	KABGERQSQSSYGL-UHFFFAOYSA-N	292.766	3.257	30	40	CGEB	
CCOc1ccc(/C=N/c2ccc3c(c2)OCO3)c(O)c1	3232540	GIVBCDFVMNBMBW-RQZCQDPDSA-N	285.299	3.270	30	40	CGEB	
N#CCCn1cnc2sc(-c3ccccc3)cc2c1=O	5319950	UZFHEGNYWFKIFL-UHFFFAOYSA-N	281.340	3.039	30	40	CGEB	
CN(C)/N=C/C=C1/CCC/C(=C/c2ccc(F)cc2)C1=O	89310333	YPGPUEPLJRAHSC-JHOIMJDXSA-N	286.350	3.436	30	40	CGEB	
CC1(C)C[C@@H]1c1nnc(COc2ccc(C#N)cc2)o1	521393820	SGOMKCJBLOIKSL-GFCCVEGCSA-N	269.304	3.034	30	40	CGEB	
O/N=C(\Cl)c1c[nH]c2c(Br)cccc12	228913690	IIIZLZOTLVSBRM-LCYFTJDESA-N	273.517	3.305	30	40	CGEB	
C=CCOC(=O)c1ccc(Cl)c(-n2cccc2)c1	226244806	PMTRPIPCOZTURO-UHFFFAOYSA-N	261.708	3.474	30	40	CGEB	
CCOc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1	95095952	ODCNPNSDKXHUQC-VXGBXAGGSA-N	276.254	3.104	30	40	CGEB	
N#Cc1c(F)cc(OC2CCC2)cc1Br	261508601	VBZKEYJJJNTXTQ-UHFFFAOYSA-N	270.101	3.391	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1	245225542	XQGMYWDHBFAEFE-DRZSPHRISA-N	271.320	3.315	30	40	CGEB	
N#Cc1ccc(N2CC=C(c3cccs3)CC2)cn1	195535332	YSPOYBBVPDEUKN-UHFFFAOYSA-N	267.357	3.308	30	40	CGEB	
Cc1cnnn1-c1ccc(C(=O)/C=C/c2ccco2)cc1	12574534	SOBKDJTUJQMVAK-CMDGGOBGSA-N	279.299	3.065	30	40	CGEB	
Cn1cccc1[C@@H]1CCCN1Cc1cc(C#N)ccc1F	40040819	QDJOWASGRWWEKV-KRWDZBQOSA-N	283.350	3.373	30	40	CGEB	
COc1ccc([C@H](C#N)NCc2ccccc2)cc1	20173497	SNFOVEHWKUQONB-INIZCTEOSA-N	252.317	3.050	30	40	CGEB	
C/C(NCCc1ccccc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	100750168	CAFWFNTYOUUMCP-QYPACOJMSA-N	269.388	3.338	30	40	CGEB	biogenic
CCC(=O)[C@H](C#N)c1ccccc1Br	55333517	SVZQULITDZYWAQ-SECBINFHSA-N	252.111	3.035	30	40	CGEB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2cc(C#N)c3ccccc32)C1	51319052	SSKRDTJKAABFDP-KBPBESRZSA-N	295.386	3.017	30	40	CGEB	
Cc1ccccc1[C@H](C#N)NC(=O)c1cccnc1Cl	75611254	ZTNXXZHVYFXPAP-ZDUSSCGKSA-N	285.734	3.038	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)c(OC)c1	8487261	VJCBPDMFYVKGKW-CSKARUKUSA-N	293.322	3.472	30	40	CGEB	
N#Cc1ccc(OCC(=O)c2ccccc2Cl)cc1	3442165	ZROVXERMICAOHC-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
COc1ccc(Cl)cc1NC(=O)c1ccc(C#N)cc1	3549912	UYCNNKXECIJYND-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
C[C@@H](SCC(=O)NCCC#N)c1ccccc1Cl	49065065	USCCXLBXGMZVKS-SNVBAGLBSA-N	282.796	3.164	30	40	CGEB	
C=C(C)CN1C(=O)/C(=C\c2ccc(C)o2)SC1=S	14197688	HJWOOZMHINLQKY-IZZDOVSWSA-N	279.386	3.365	30	40	CGEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2s1	89874989	QQUDLUZEKGQXMR-GFCCVEGCSA-N	299.399	3.352	30	40	CGEB	
CN(C)/C=C(\C(=O)c1ccccc1)c1ccccc1	4267352	BOCHZOAPGOOZEX-SSZFMOIBSA-N	251.329	3.472	30	40	CGEB	
C[C@@H](c1ccccc1Cl)[S@](=O)CCCC#N	195567901	PIQNVECNLFRPRF-MGPLVRAMSA-N	255.770	3.453	30	40	CGEB	
N#CCSc1nc(-c2ccco2)c2c(c1C#N)CCC2	95117605	TUZQSZUKRZEKSB-UHFFFAOYSA-N	281.340	3.318	30	40	CGEB	
N#Cc1ccccc1OCC(F)(F)[C@H](F)C(F)(F)F	1083811755	MANOPVVYMIPEBV-VIFPVBQESA-N	283.171	3.473	30	40	CGEB	
C/C(=N/OC(=O)COc1ccccc1)c1ccc(C)cc1	4587834	GOJSZXMJSZWLIB-JXAWBTAJSA-N	283.327	3.341	30	40	CGEB	
C=CC[C@H](C(=O)NC)c1ccc(Cl)c(Cl)c1	2518260	YEJJORIZBUVWAE-VIFPVBQESA-N	258.148	3.399	30	40	CGEB	
O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1ccccc1	1667633	UTXNLUIJZHOTEF-SFHVURJKSA-N	274.343	3.446	30	40	CGEB	
CN(c1ccc(C#N)cc1[N+](=O)[O-])C1CCCCC1	20666524	VSKOXYVZKQQISF-UHFFFAOYSA-N	259.309	3.235	30	40	CGEB	
N#Cc1ccc(Nc2ccc(N3CCCC3)cc2)nc1	12561332	YCZBCSRCHLLGID-UHFFFAOYSA-N	264.332	3.297	30	40	CGEB	
C=CCN(C(=O)c1ccncc1)c1nc2c(s1)CCCC2	10217015	FEBUIHIHMRCDJX-UHFFFAOYSA-N	299.399	3.250	30	40	CGEB	
C=CCOc1ccc(C(=O)N2CCC[C@H](C)C2)cc1	6455761	HDWBTEMASDJWHP-ZDUSSCGKSA-N	259.349	3.124	30	40	CGEB	
C/N=C/c1c(Cl)nc(Cl)n1-c1ccccc1	69949619	RDQMWSDOWWILCJ-VGOFMYFVSA-N	254.120	3.228	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2cc(C)n(C)c2C)cc1	408781469	AQOGTOXIJYLZCE-LICLKQGHSA-N	269.348	3.351	30	40	CGEB	
N#CCCN(C(=O)c1ccc(Cl)nc1)c1ccccc1	19833460	MOMIIBUYVWCMAC-UHFFFAOYSA-N	285.734	3.295	30	40	CGEB	
Cc1c(CNc2ccc(C(F)(F)F)c(C#N)c2)cnn1C	97145349	ZUMUNDSQQBVBRL-UHFFFAOYSA-N	294.280	3.231	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2	4075791	VNPNPGZLDLRDMV-SECBINFHSA-N	262.378	3.483	30	40	CGEB	
C[C@H](c1nc(C2CC2)no1)N(C)Cc1ccc(C#N)cc1	52581302	WODQDZHUEOMWQM-LLVKDONJSA-N	282.347	3.012	30	40	CGEB	
CCCCc1c(C)nc(N/N=C(\C)CC)nc1O	8742077	GTVFUFOXJFCOJC-CXUHLZMHSA-N	250.346	3.031	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2ccccc12	1027323	AEFOLTVWSRMXMW-PMUMKWKESA-N	292.382	3.314	30	40	CGEB	in-vitro
N#CCC[C@@H](C#N)CN1CCC[C@@H]1c1ccccc1	25305926	ITRJJZPOTPDQDP-GOEBONIOSA-N	253.349	3.267	30	40	CGEB	
Cc1ccc(NC(=S)N/N=C/c2ccccc2O)cc1C	3240686	ICPMODQLSMMLQV-LICLKQGHSA-N	299.399	3.330	30	40	CGEB	
CCCOc1cc(CC#N)c(OCCC)cc1CC#N	2179653	CSNLGCKQQOMOSK-UHFFFAOYSA-N	272.348	3.396	30	40	CGEB	
N#Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1	12974099	ZQWPAMLXJGPDQH-UHFFFAOYSA-N	289.338	3.012	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2cc(C)ccc2OC)cn1	49274813	BQRTYRUXJKCADD-VOTSOKGWSA-N	270.332	3.116	30	40	CGEB	
N#Cc1cc2c([nH]c1=S)CCN(Cc1ccccc1)C2	4677291	NBUJSUKHXDMBMZ-UHFFFAOYSA-N	281.384	3.174	30	40	CGEB	
N#CCc1ccc(NC(=O)CNc2cccc(Cl)c2)cc1	15289151	XSIBRFXVPYYOHW-UHFFFAOYSA-N	299.761	3.457	30	40	CGEB	
Cn1ccc2c(C(=O)N[C@H](C#N)c3ccsc3)cccc21	71847771	GANFPWLBMQJQSW-CQSZACIVSA-N	295.367	3.234	30	40	CGEB	
N#CCCCCN1CCC[C@@H]1C[C@H](O)c1ccccc1	76107623	HSSVFUURTMJIRB-SJORKVTESA-N	272.392	3.268	30	40	CGEB	
COc1ccc(O)c(/C=C2\Cc3ccccc3C2=O)c1	409367703	IMZKEYFNLCYFPP-UKTHLTGXSA-N	266.296	3.223	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/Cc2ccccc2)cc1)C(=O)O	39557392	JOCNLTJWYVGYQM-RNEAKCBISA-N	283.327	3.158	30	40	CGEB	
COc1cccc(F)c1[C@H](C)Nc1ccc(C#N)cn1	78421001	SIQJUKXSGAUFTE-JTQLQIEISA-N	271.295	3.274	30	40	CGEB	
COc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1	49870118	OOEHMUALODOKRR-UHFFFAOYSA-N	276.295	3.210	30	40	CGEB	
N#CCC(=O)c1cccn1-c1cccc(Br)c1	85396830	GVVYTUOPRMVSPH-UHFFFAOYSA-N	289.132	3.336	30	40	CGEB	
C[C@H]1CCc2c(-c3ccccc3)[nH]c(=O)c(C#N)c2C1	95117603	ULGLUNADBQIUAL-NSHDSACASA-N	264.328	3.038	30	40	CGEB	
N#CC1(c2nc(Cc3ccccc3Cl)no2)CCC1	96449312	GASMADCASSLEJJ-UHFFFAOYSA-N	273.723	3.259	30	40	CGEB	
CC(C)C1=CC2=C(CC(C)(C)CC2=O)O[C@@H]1N(C)C	19336467	NDHVHVZCFJFECW-HNNXBMFYSA-N	263.381	3.130	30	40	CGEB	
O=C1C=C(Nc2cccc(F)c2)c2ccccc2C1=O	101100550	OPEFNCZGEZXRJP-UHFFFAOYSA-N	267.259	3.044	30	40	CGEB	
CSc1ccc(Cl)c(C(=O)N(CC#N)C2CC2)c1	60166971	XRQKDTWCAUKUKW-UHFFFAOYSA-N	280.780	3.190	30	40	CGEB	
C=CC[C@H](O)c1c(-c2ccccc2)nn(C)c1Cl	1392066	OLUVSIPIGCVJJY-NSHDSACASA-N	262.740	3.350	30	40	CGEB	
CCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	102836305	DDFJWWONBPVCPM-UHFFFAOYSA-N	293.322	3.304	30	40	CGEB	
C#CCO[S@@](=O)OCCCCCCCCCC	104182088	WBQWMTLXVMQEDS-KRWDZBQOSA-N	260.399	3.372	30	40	CGEB	
C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCCCC1	8119017	HRDBWSZKYXJJQO-NSHDSACASA-N	291.782	3.025	30	40	CGEB	
CN(C(=O)c1cccc(Cl)c1F)c1ncccc1C#N	96009565	HODZFDVRDNRDBL-UHFFFAOYSA-N	289.697	3.022	30	40	CGEB	
CCN(C(=O)C1CCC1)[C@@H](C)c1ccc(C#N)cc1	71868113	FKPBVLHXZVUMBJ-LBPRGKRZSA-N	256.349	3.268	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(c2ccccc2)CO1	42331925	PPWACEXDEIDWJM-PBHICJAKSA-N	289.375	3.312	30	40	CGEB	
OCc1nc2ccccc2n1CC#Cc1ccc(Cl)cc1	85254928	PKIFBSDAJFWQEP-UHFFFAOYSA-N	296.757	3.234	30	40	CGEB	
O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2F)c1	83328054	SZXKPAPTOGVZQQ-NVNXTCNLSA-N	260.224	3.190	30	40	CGEB	
CCCCCn1nc(OCc2ccccc2)c(C#N)c1N	225836275	CMPOWBQRSBTRFV-UHFFFAOYSA-N	284.363	3.106	30	40	CGEB	
CC(=O)C[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95682100	OFLVBGFDFOVPBE-SCSAIBSYSA-N	276.098	3.434	30	40	CGEB	
CC(C)Oc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1F	725239894	BUOJYPIFZGUMOJ-UHFFFAOYSA-N	298.138	3.051	30	40	CGEB	
O=C(/C=C\c1ccccc1O)c1ccc([N+](=O)[O-])cc1	17198225	USKFJPLTNCKQRC-YFHOEESVSA-N	269.256	3.197	30	40	CGEB	
N#Cc1cccnc1NC[C@H](c1ccco1)N1CCCCC1	40160654	FRCXSXFOPBRIPZ-OAHLLOKOSA-N	296.374	3.185	30	40	CGEB	
CC(=O)/C(SCC(=O)Nc1ccc(C)cc1)=C(/C)O	101159624	UBKRGYZBHHLNHZ-GXDHUFHOSA-N	279.361	3.045	30	40	CGEB	
CC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1	346353	VAERXKIZJOESKC-UHFFFAOYSA-N	273.400	3.105	30	40	CGEB	
CCc1ccccc1NC(=O)c1ccc(C#N)cc1	3557663	RNWQKXDGDAWIRA-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
N#CCCS(=O)(=O)C1c2ccccc2-c2ccccc21	6243085	RZHZVVNLDCNCFQ-UHFFFAOYSA-N	283.352	3.085	30	40	CGEB	
O=C(/C=C\c1cccc(O)c1)/C=C/c1cccc(O)c1	4720884	WOHFCBMZGVNRBL-FKJILZIQSA-N	266.296	3.394	30	40	CGEB	
COc1cc(/N=C\c2ccccc2)ccc1NC(C)=O	104097683	RPMQZHBCNXOETB-BOPFTXTBSA-N	268.316	3.404	30	40	CGEB	
N#CCc1ccc(N2CCC(=O)[C@H]3CCCC[C@@H]32)cc1	8643148	UPIMGBKFWKXBNP-HOTGVXAUSA-N	268.360	3.091	30	40	CGEB	
COc1ccccc1/C=N/NCc1ccccc1Cl	8811275	ADTHSQKBNGEHQW-WOJGMQOQSA-N	274.751	3.472	30	40	CGEB	
CCC/C(Cl)=N/OC(=O)NCc1ccc(F)cc1	102109092	JXYMWOKNTUVJKD-WJDWOHSUSA-N	272.707	3.404	30	40	CGEB	
Cc1ccc(/C=C/C(=O)Nc2ccc(C#N)cc2)o1	568095	WFCSZCWPBCEOQA-CMDGGOBGSA-N	252.273	3.112	30	40	CGEB	
Cc1nnc(NC2CCCCCCC2)c(C#N)c1C	24052782	SFJBAJOGBUQNQQ-UHFFFAOYSA-N	258.369	3.490	30	40	CGEB	
CCCCCCCCC[C@@H]1CO[C@H](NC(=O)OC)O1	103599395	SXUFKOKRMISASY-OCCSQVGLSA-N	273.373	3.182	30	40	CGEB	
N#Cc1ccccc1CN1CCc2cc([N+](=O)[O-])ccc21	12636939	HWYYAQIWOCUREU-UHFFFAOYSA-N	279.299	3.029	30	40	CGEB	
Cc1ccccc1N/N=C1/C(=N)N(C)N=C1c1ccccc1	3767624	UAPFWBXMMHRINR-VWWNPVFKSA-N	291.358	3.090	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1ccc(C#N)cc1	13987560	LPQJXVBAZOUSDR-ZHACJKMWSA-N	263.296	3.463	30	40	CGEB	
CCOc1cc(/C=N\O)ccc1OCc1ccccc1C#N	4681388	QORUGMCVLFNHOU-ODLFYWEKSA-N	296.326	3.344	30	40	CGEB	
C=CCn1c([C@@H](CC(C)C)C[C@@H](C)O)n[nH]c1=S	5817342	LEGLSVUVSHFHNC-MNOVXSKESA-N	269.414	3.027	30	40	CGEB	
C[C@H](Nc1ccc(C#N)c(Cl)c1)c1nnc2ccccn12	84668017	DULCCQGSLBTUHM-JTQLQIEISA-N	297.749	3.427	30	40	CGEB	
C=CCN(C(=O)c1c[nH]c2ncccc12)C1CCCC1	95954853	BAHIYUZJIZLUAY-UHFFFAOYSA-N	269.348	3.134	30	40	CGEB	
N=C([C@@H](F)C(=N)C(F)(F)C(F)(F)F)C(F)(F)F	218164900	VFOOJNQFGFXHKP-SFOWXEAESA-N	274.086	3.124	30	40	CGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2OC(C)(C)C)c1	225875468	LVZFZTUUTKVYLI-UHFFFAOYSA-N	283.375	3.476	30	40	CGEB	
CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(C)ccc1O2	40545356	WQBIBSJVJQPCEU-MRXNPFEDSA-N	271.316	3.293	30	40	CGEB	
CCCCOc1ccc2ccccc2c1/C=N/n1cnnc1	41224222	NCJHQFLNISSKAD-RGVLZGJSSA-N	294.358	3.492	30	40	CGEB	
O=C(ON=C1C2CC3CC(C2)CC1C3)c1ccco1	95115829	MOABWUZIRAPROP-UHFFFAOYSA-N	259.305	3.249	30	40	CGEB	
CCc1ccc(NC(=O)c2ccc(F)c(C#N)c2)c(C#N)c1	252507636	WQGWPACWAFNIIZ-UHFFFAOYSA-N	293.301	3.384	30	40	CGEB	
C=C(C)CN(CC(=C)C)c1ccc(Cl)c(C(N)=O)c1	65591588	ZTUFESRXCDDXDU-UHFFFAOYSA-N	278.783	3.398	30	40	CGEB	
Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1	19850054	CWMYVVQXCGHEAH-YBEGLDIGSA-N	296.355	3.195	30	40	CGEB	
O=C1CCCCC/C1=C\Nc1ccc([N+](=O)[O-])cc1	6257550	LAQRQPWEPZCPKW-ZHACJKMWSA-N	260.293	3.424	30	40	CGEB	
Cc1cc(/C=N/c2ccc(C(=O)O)cc2)cc(C)c1O	8301173	SKLCVNBURUISFR-RQZCQDPDSA-N	269.300	3.458	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)Cc1ccc(C(F)(F)F)cc1	50518390	NASJCBQQSUBXNM-ZDUSSCGKSA-N	284.281	3.056	30	40	CGEB	
Cc1cccc(OCC(=O)NC2(C#N)CCCCC2)c1C	32666663	OWFBFNLKFNOFDL-UHFFFAOYSA-N	286.375	3.025	30	40	CGEB	
Cc1ccc[n+]([C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	4129528	MGLRQEHOVAZWMY-HNNXBMFYSA-O	269.368	3.099	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1	2629903	GJABMIUOOWUERB-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1	101983136	YUCBVFKQMCQQFG-SDXDJHTJSA-N	283.327	3.311	30	40	CGEB	
COc1ccc2c(c1)CC/C(=C\Nc1cc(C)on1)C2=O	106461249	QFBQNDDAVAKWTF-FMIVXFBMSA-N	284.315	3.117	30	40	CGEB	
C[C@H](OC(=O)c1ccncc1F)c1ccc(C#N)cc1	79012968	RBOOZNVLABSOKD-JTQLQIEISA-N	270.263	3.010	30	40	CGEB	
COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2)cc1	49876802	OEDDQQBCXQOMRR-AWEZNQCLSA-N	280.327	3.016	30	40	CGEB	
Cc1noc(C)c1/C=N/Nc1ccc2ccccc2n1	5637062	PDZNEDAWBRMLDI-CXUHLZMHSA-N	266.304	3.286	30	40	CGEB	
C#CCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C	408934538	BFBCIWWCNYQAAJ-RVDMUPIBSA-N	291.306	3.168	30	40	CGEB	
C[C@H](SC(F)(F)F)C(=O)Nc1cccc(C#N)c1	32914388	LQNIGFGEYOKJPN-ZETCQYMHSA-N	274.267	3.138	30	40	CGEB	
CCOc1ccc2nc(Sc3ccc(C#N)cn3)[nH]c2c1	19846565	OROBXUNKVHRAPB-UHFFFAOYSA-N	296.355	3.379	30	40	CGEB	
N#Cc1cc([C@@H]2CCc3ccccc3C2=O)ccc1[N+](=O)[O-]	169800185	MXWHRMIWMLHBSY-HNNXBMFYSA-N	292.294	3.379	30	40	CGEB	
COc1c(Br)ccc(C(F)(F)F)c1C#N	258830850	IFVKVPFYDLOBJK-UHFFFAOYSA-N	280.043	3.348	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2ccc(F)cc2)nc1	41873426	AXCNYVRNWIOYEV-OAHLLOKOSA-N	267.307	3.434	30	40	CGEB	
N#Cc1ccc(CCC(=O)N2CCCc3ccccc32)cc1	24688951	RZJPTBOYRIPHRA-UHFFFAOYSA-N	290.366	3.470	30	40	CGEB	
N#CCc1cn(-c2ccccc2)nc1-c1cccnc1	3188015	ZLLMSODIBNHTFE-UHFFFAOYSA-N	260.300	3.000	30	40	CGEB	
CS/C(=N\C#N)SCc1ccc([N+](=O)[O-])cc1	103742679	WXXKAPBGIGUELZ-ZRDIBKRKSA-N	267.335	3.028	30	40	CGEB	
C=CC[C@]1(NCCc2ccccc2)C[C@@H](C)N(C)C[C@H]1C	33936051	HOFFNRHAINUGIB-LMMKCTJWSA-N	286.463	3.494	30	40	CGEB	
N#C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1	26895109	LHKVKWYSDARUCV-ZWKOTPCHSA-N	262.356	3.426	30	40	CGEB	
COC(=O)c1ccccc1OCc1cc(C#N)ccc1F	48288187	JRNRRRPLOLWHSP-UHFFFAOYSA-N	285.274	3.063	30	40	CGEB	
COc1ccccc1/C=N/Nc1nc(C)c(C(C)=O)s1	4318473	AHTMNVPUDHNVOV-OVCLIPMQSA-N	289.360	3.109	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1O	6341034	FSRHGPROHJCSBB-GORDUTHDSA-N	298.294	3.026	30	40	CGEB	
O=C1/C(=N/Nc2ccccc2)Sc2ccccc21	16488128	NOPWGTLQKBYWOI-PEZBUJJGSA-N	254.314	3.401	30	40	CGEB	
CN(Cc1ccccc1C#N)[C@@H](CCO)c1ccccc1	76089687	KDIUIEDTLYHMKV-SFHVURJKSA-N	280.371	3.114	30	40	CGEB	
Fc1ccc(NN/C=N\c2ncnc3sccc23)cc1	5769811	HQMSWZIQDQRXSA-UHFFFAOYSA-N	287.323	3.107	30	40	CGEB	
CN(C)/C=N/c1cc(C(F)F)c(Br)cn1	585670006	VNIAKEJEEBQNAQ-LHHJGKSTSA-N	278.100	3.003	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1	183847	PZHGPUCWQNDUHH-UHFFFAOYSA-N	262.378	3.277	30	40	CGEB	
C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C[C@]43C)[C@@H]1CCC(=O)O2	4758217	RTTQARJXLDHUQT-YDRHNJASSA-N	288.387	3.424	30	40	CGEB	
N#CCN1CCc2sccc2[C@@H]1c1ccccc1	24945892	OPELNTIFBCPFRM-HNNXBMFYSA-N	254.358	3.219	30	40	CGEB	
CCc1nc2ccccc2n1[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100966023	WVEMASYBVFPFEH-KNBPBEEZSA-N	269.348	3.400	30	40	CGEB	
COc1ccccc1C[C@H](C)Nc1ncccc1C#N	48566269	PLUGMTUBDGGQIR-LBPRGKRZSA-N	267.332	3.005	30	40	CGEB	
C/C(=N/N=C(\C)c1ccccc1O)c1ccccc1O	13810317	SGLFMIPRTDRQPP-MJZABRMRSA-N	268.316	3.331	30	40	CGEB	
C[C@H](NC(=O)c1cc(C#N)cn1C)c1cccc(Cl)c1	75106912	CSEGQSBWLCEORO-JTQLQIEISA-N	287.750	3.041	30	40	CGEB	
Cc1cc(C)nc(N/N=C\c2ccc(Cl)s2)n1	408967936	VWGLRMJIYSPEPN-MLPAPPSSSA-N	266.757	3.254	30	40	CGEB	
O=C1/C(=N\O)c2cccc(Cl)c2N1Cc1ccccc1	46084735	JLTMWWFVHLGHSM-LGMDPLHJSA-N	286.718	3.065	30	40	CGEB	
CN(C)c1ccc(/[N+]([O-])=C/c2ccc3nsnc3c2)cc1	484569	FDMATHAJJDNNRY-GRSHGNNSSA-N	298.371	3.018	30	40	CGEB	
CN1/C(=C\C=C/N=C(C#N)C#N)C(C)(C)c2ccccc21	5781893	BVOMRWBPLDTMKS-SACXNUKASA-N	276.343	3.300	30	40	CGEB	
CCCCCCOC1(C(=O)OC[C@@H]2CO2)CCCCC1	5462842	ZUBOQNKGMQEGAX-AWEZNQCLSA-N	284.396	3.228	30	40	CGEB	
O=CC1(c2ccccc2)CCN(Cc2ccccc2)CC1	2022115	ZBQJTCFWWZXZBG-UHFFFAOYSA-N	279.383	3.419	30	40	CGEB	
COc1ccccc1CN/N=C(\C)c1cccc([N+](=O)[O-])c1	20762333	ORUWZPFKWUEWDW-LDADJPATSA-N	299.330	3.117	30	40	CGEB	
O=C1C=C2c3ccc4cc(O)ccc4c3CC[C@H]2C1	104070507	HFKBRLSBDDMBAJ-NSHDSACASA-N	250.297	3.464	30	40	CGEB	
CCOc1ccc(/C=N/NCc2ccccc2OC)cc1	20761295	FSHAIJHRFOPGRS-LDADJPATSA-N	284.359	3.218	30	40	CGEB	
C[C@@H]1CCc2c(sc3ncnc(N(C)CCC#N)c23)C1	3255099	MZSQUZJJFUQGRH-SNVBAGLBSA-N	286.404	3.166	30	40	CGEB	
Cc1c(C(=O)N(C)CCC#N)oc2c(C)cccc12	58213639	YRTUAXQYTUZWFP-UHFFFAOYSA-N	256.305	3.035	30	40	CGEB	
C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)/C=C\N(C)C	6408442	WHSWXENYXJYIPH-DMEOUFDRSA-N	287.281	3.117	30	40	CGEB	
ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20405538	SGGZOAMFHBBQNJ-UHFFFAOYSA-N	293.676	3.184	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1ccc2c(c1)OCCCO2	7586783	GCROSFRSIXVEPT-GQCTYLIASA-N	281.311	3.139	30	40	CGEB	
CC(C)(C)[C@@H]1CC[C@@]2(N3CCOCC3)[C@@H](C#N)C[C@@H]2C1	31771687	RWOORNRIEQCCAM-DLTWYDFYSA-N	276.424	3.063	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)c1cc(Cl)ccc1F	42273377	VSBNODDNKFOKPK-VIFPVBQESA-N	268.719	3.101	30	40	CGEB	
Cc1cc(C)c(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	300633	RSZAXYCIFBCIAB-LZYBPNLTSA-N	286.287	3.373	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1	12787744	WZGCPAUZUBEQOK-UHFFFAOYSA-N	281.702	3.336	30	40	CGEB	
C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CCC(=O)O2	5015188	NPYGEUJRIYSVGX-XYJFISCASA-N	286.371	3.488	30	40	CGEB	
C[C@]12CCC[C@@](C)(CO)[C@H]1CC[C@H]1CCC(=O)C=C12	5104814	UEQNSYSNOGQLKL-VDNDLQMASA-N	262.393	3.491	30	40	CGEB	
CC(C)=C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17158838	SSLSXQIXHWKSFL-LCYFTJDESA-N	278.268	3.257	30	40	CGEB	
C[N+](C)=C/C=C(\Cl)c1ccc(Br)cc1	2557621	VTBMCSFQCUTYPV-XFFZJAGNSA-N	273.581	3.372	30	40	CGEB	
CC[N+](C)(CC)CC(=O)OC[C@H]1[C@@H](C)C=C(C)C[C@H]1C	4318436	XPZFSIWXSZKPNH-XHSDSOJGSA-N	282.448	3.254	30	40	CGEB	
COc1ccc(/N=C2/C(=O)N3CCCc4cccc2c43)cc1	100417559	IKCOOITZLHRKOA-KNTRCKAVSA-N	292.338	3.109	30	40	CGEB	
Cc1cccc(Nc2nnc(SCC#N)s2)c1	3274190	XNFIAXXTXROXST-UHFFFAOYSA-N	262.363	3.206	30	40	CGEB	
CO[C@H](C)CC(=O)C1=C(C)[C@H](OC(C)=O)CCC1(C)C	22047542	DXMNIZXYQAHBFF-QMTHXVAHSA-N	282.380	3.049	30	40	CGEB	in-vitro
O=[N+]([O-])c1cccnc1N/N=C/c1c(F)cccc1Cl	409068646	UPUGUZRXLLRFSG-FRKPEAEDSA-N	294.673	3.228	30	40	CGEB	
C=CCSCC(=O)Nc1nc2cc(Cl)ccc2n1C	49497222	LZUBPSYCOAXEAE-UHFFFAOYSA-N	295.795	3.084	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1cccs1	5578985	MAWAMTPGLBMUCO-JTQLQIEISA-N	256.330	3.111	30	40	CGEB	
C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1	19905390	CBQMAJLPPKKVSK-FZMZJTMJSA-N	258.321	3.302	30	40	CGEB	
Cn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1	225888660	KAHPERFFCKPWBL-UHFFFAOYSA-N	263.753	3.284	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC[C@@H]2CCCC[C@@H]21	221969079	DUVHOKXICRQEBV-NAVZDMFBSA-N	262.397	3.270	30	40	CGEB	
Cc1ccc(C)c2c1/C(=N/O)C(=O)N2Cc1ccccc1	46085251	KHHUDGZTCDXCQP-SDXDJHTJSA-N	280.327	3.029	30	40	CGEB	
N#Cc1ccc(CSCC(=O)NC2CCCCC2)cc1	3067255	FKMLKJAVRRUUEW-UHFFFAOYSA-N	288.416	3.240	30	40	CGEB	
O=C1C=C/C(=N\c2ccc3c(c2)C(=O)c2ccccc2-3)O1	17322661	HMLNWFYEXPSLOU-OBGWFSINSA-N	275.263	3.041	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1	38566900	KEHKRLDINQDTSQ-QGZVFWFLSA-N	276.339	3.188	30	40	CGEB	
CC(C)c1nc(CC(=O)Nc2cccc(C#N)c2)cs1	31676908	KRAWWSIEOWNTLW-UHFFFAOYSA-N	285.372	3.319	30	40	CGEB	
N#CCc1ccc(NC(=O)c2ccc(F)cc2)cc1	37231	KZUSEBCSDUWWIR-UHFFFAOYSA-N	254.264	3.144	30	40	CGEB	
N#Cc1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)c(F)c1	11618481	NEYLXYDUIIGAAS-UHFFFAOYSA-N	297.289	3.168	30	40	CGEB	
COc1ccccc1NC(C)=C1C(=O)CC(C)(C)CC1=O	354815	QKILDMRAKXDOQP-UHFFFAOYSA-N	287.359	3.339	30	40	CGEB	
C[C@H](C#N)Oc1ccc(Br)cc1Cl	11944573	GWKJRFPDTCDADM-ZCFIWIBFSA-N	260.518	3.393	30	40	CGEB	
O/N=C1/CCC[C@H]1N1CCC(c2ccccc2)CC1	100977217	ILKKIIUYDWEWJI-CFBLSMTOSA-N	258.365	3.249	30	40	CGEB	
CC(C)CCC(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C	58279207	VOFAKPQKNBUTKR-AWEZNQCLSA-N	296.374	3.095	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1	12783346	WYNGHEFYSNPIQH-SOFGYWHQSA-N	292.338	3.369	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C\c2cccs2)o1	8917311	KFZXNGZNCOGXKG-AUWJEWJLSA-N	258.306	3.087	30	40	CGEB	
C=C(Br)Cc1ccc(OC)c(OC)c1	15441292	ZDPWCPRPNKEQLQ-UHFFFAOYSA-N	257.127	3.155	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2ccccc2/C=N\O)c1	409269994	NHYLYXONMWOPMF-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
Cc1oc2ccccc2c1CN(CCC#N)CCC#N	97100471	OZWPPFHHNWBUIH-UHFFFAOYSA-N	267.332	3.371	30	40	CGEB	
Cc1ccc(C[S@@](=O)CCC(C)(C)C#N)cc1C	123538228	PSTVVJHJJMVHMU-GOSISDBHSA-N	263.406	3.492	30	40	CGEB	
COc1ccc2[nH]cc(CCNc3ccc(C#N)cn3)c2c1	79089806	NQYXAJRDCSXNEJ-UHFFFAOYSA-N	292.342	3.098	30	40	CGEB	
C=CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S	16138315	SFJWIBJVXWNTOS-PGACXJNKSA-N	277.370	3.223	30	40	CGEB	
CSC(=S)N/N=C(C)\C=C\c1ccccc1	17139393	OTMJGESYFHYIST-WOKGKLDWSA-N	250.392	3.313	30	40	CGEB	
O=C(/C=C\c1ccccn1)c1cc(Cl)ccc1O	17289198	MSWBRYAQAGIBKO-ALCCZGGFSA-N	259.692	3.337	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)Nc1cccc2ccccc12	42249204	WKUXETYZVYMDHY-GFCCVEGCSA-N	267.332	3.463	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc([N+](=O)[O-])s2)cc1	4461956	OPJZAPNXNYJGPX-KPKJPENVSA-N	292.276	3.011	30	40	CGEB	
N#CCc1ccc(OC(=O)Nc2ccccc2)cc1	92449	MIZOYFZCTNZOGR-UHFFFAOYSA-N	252.273	3.364	30	40	CGEB	
C#CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21	4932908	HHFQTQDHIDTLGO-UHFFFAOYSA-N	273.359	3.269	30	40	CGEB	
Cc1ccc(NCC(=O)Nc2cccc(C#N)c2)c(C)c1	7953891	HDKCGRCHOZHGOY-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1cc(Cl)ccc1C	100415193	MLJISRPTQOZEMA-GDNBJRDFSA-N	275.135	3.176	30	40	CGEB	
CCCCCCCCSc1nc(OC)cc(=O)[nH]1	103770433	AFFMEWBNFGBBDF-UHFFFAOYSA-N	270.398	3.231	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1	7333659	FYNDRFUIRAPAKS-SOFGYWHQSA-N	293.322	3.222	30	40	CGEB	
N#CCN(C(=O)[C@@H]1C[C@H]1c1ccco1)C1CCCCCC1	95418707	UJMJCWLGBDJNJL-HUUCEWRRSA-N	286.375	3.458	30	40	CGEB	
N#Cc1cc(NC(=O)c2ccn(C3CCCC3)n2)ccc1F	89769870	JUSWMQWCTPWBKX-UHFFFAOYSA-N	298.321	3.261	30	40	CGEB	
N#Cc1cc(C(=O)COCc2ccccc2)ccc1F	309952150	GTUWXLZOXJQAAE-UHFFFAOYSA-N	269.275	3.097	30	40	CGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1OC(C)C	225874926	HFVRBJMFNJEWSB-UHFFFAOYSA-N	269.348	3.086	30	40	CGEB	
Cn1ncc(COc2cccc(F)c2C#N)c1C(F)(F)F	96484696	JEFIYYRQIDBIDO-UHFFFAOYSA-N	299.227	3.029	30	40	CGEB	
FN1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	95707672	VCEAGMYKGZNUFL-UHFFFAOYSA-N	283.040	3.278	30	40	CGEB	
CC(C)(C)C(=O)/C=C1\Nc2ccc(Cl)cc2NC1=O	18021436	URSLWVGMYUBJBB-XFFZJAGNSA-N	278.739	3.203	30	40	CGEB	
C=CCc1cc(C(=O)NCc2ccc(F)cc2)ccc1OC	19933647	UREAKYDVPNYFEB-UHFFFAOYSA-N	299.345	3.493	30	40	CGEB	
Fc1ccc(/C=N\n2c(S)nnc2-c2ccccc2)cc1	6283337	DIUTUTHBTDGOMB-YVLHZVERSA-N	298.346	3.255	30	40	CGEB	
CC(C)(C)c1cc(NC(=O)c2ccc(C#N)cc2)on1	3459269	VBFCHUOWJBDEQQ-UHFFFAOYSA-N	269.304	3.096	30	40	CGEB	
CC/C(Cl)=N/OC(=O)Nc1ccc(OC)cc1	100228718	VEEMNYFRFIZRPA-UVTDQMKNSA-N	256.689	3.206	30	40	CGEB	
COc1ccc([C@@H](C#N)NCCc2ccccc2)cc1	20173556	PDZHAPUPTPALFO-QGZVFWFLSA-N	266.344	3.092	30	40	CGEB	
N#CCN1CCC[C@@H]1c1ccc(Br)cc1	52453290	VOJOWWNGIAUOCY-GFCCVEGCSA-N	265.154	3.110	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1csc(-c2ccco2)n1	44009786	NNCJYIPAZXTXLH-UHFFFAOYSA-N	276.361	3.441	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc(F)c1	101635150	MQBDZHVDLKPVFT-CYVLTUHYSA-N	296.305	3.016	30	40	CGEB	
C=CCOc1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1	2307726	MDVSRDDHSRCDJV-KAMYIIQDSA-N	295.294	3.189	30	40	CGEB	
Cc1ccc(-c2nc(CN(C)C[C@@H](C)C#N)cs2)o1	49001451	RMBILKPPHKVTHG-JTQLQIEISA-N	275.377	3.303	30	40	CGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(C)(C)C)cc1	13939919	CESIZOJNFHWBMZ-UHFFFAOYSA-N	293.432	3.347	30	40	CGEB	
Cc1cccc(CO/N=C/c2ccccc2[N+](=O)[O-])c1	14288632	UXOAIYJEHVIWSS-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
Cc1ccc(Nc2nnc(SCC#N)s2)cc1	4835651	RXLVVMHKAHSINA-UHFFFAOYSA-N	262.363	3.206	30	40	CGEB	
CC(C)Oc1ccc(C#N)cc1NCc1ccccn1	97050901	LRYVWXPLWWEWIS-UHFFFAOYSA-N	267.332	3.353	30	40	CGEB	
COc1cc(Br)c(Br)cc1C#N	45957516	HZKQVBJXBCQAIT-UHFFFAOYSA-N	290.942	3.092	30	40	CGEB	
N#Cc1cc(Br)c(O)nc1-c1ccccc1	96510635	OPMBKNVVUQQJNR-UHFFFAOYSA-N	275.105	3.088	30	40	CGEB	
COc1ccc([C@H](C#N)NC(=O)OCc2ccccc2)cc1	59063697	QZKINGDAYQGVJU-INIZCTEOSA-N	296.326	3.186	30	40	CGEB	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C	555448	IEUXSDXCQXMUCP-ZDUSSCGKSA-N	295.386	3.222	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/c1ccccc1Cl	588492	NCIYCSASBSFDJA-UHFFFAOYSA-N	256.692	3.413	30	40	CGEB	
C(=N/N=C1\Nc2cccc3cccc1c23)\c1ccccn1	3180521	DNFFPBKFHTVMKK-YBFXNURJSA-N	272.311	3.441	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)C1CC1	45603621	XDBXFTLVAVMMRK-UHFFFAOYSA-N	255.770	3.326	30	40	CGEB	
CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21	18114067	YFCZICHODYUOFU-RGVLZGJSSA-N	291.358	3.302	30	40	CGEB	
Cc1cccc(C2(C(=O)N[C@H](C)CC#N)CCCC2)c1	69558232	XOJDISXYPRYAGN-CQSZACIVSA-N	270.376	3.225	30	40	CGEB	
N#Cc1ccsc1NC(=O)COc1ccc2c(c1)CCC2	6582779	KBHHIHFDOPTVED-UHFFFAOYSA-N	298.367	3.126	30	40	CGEB	
CC(C)Oc1ccc(OC(=O)C2(C#N)CCCC2)cc1	72287077	SACGFEBHILGSIW-UHFFFAOYSA-N	273.332	3.463	30	40	CGEB	
C#CCOC(=O)c1ccc(OC)c(OCc2ccccc2)c1	216803258	JHRLTEKXRWZIHL-UHFFFAOYSA-N	296.322	3.064	30	40	CGEB	
Cc1ccc(Cl)cc1N/N=C1\C(=O)Nc2ccccc21	223719759	ZUFJOZWZICTJDX-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
N#Cc1cc(N)c(Sc2ccccc2)n1C[C@H]1CCCO1	225887798	PDJPJQHJKOOYQT-CYBMUJFWSA-N	299.399	3.272	30	40	CGEB	
CC(C)CCN(CCC#N)C(=O)Nc1ccccc1	96455642	ISDSQVKKOJKKSK-UHFFFAOYSA-N	259.353	3.480	30	40	CGEB	
CS/C(=N\C#N)S/C=C/C(=O)c1ccccc1	5721287	CJNJNNWNMMJZQB-DZSZGWLZSA-N	262.359	3.316	30	40	CGEB	
COc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(C)C	18068644	DLOKJLMQXKZXHD-QPEQYQDCSA-N	289.331	3.046	30	40	CGEB	
Cc1nc(N2CCC(F)(F)C2)c(C#N)c(C)c1Cl	2087121358	FLBYBCMLFBFQAD-UHFFFAOYSA-N	271.698	3.069	30	40	CGEB	
CCOCc1ccccc1CNc1nnc(C)c(C)c1C#N	30518031	IKQOBRPVPZONTQ-UHFFFAOYSA-N	296.374	3.114	30	40	CGEB	
CCCSc1nc(N)nc(-c2cccs2)c1C#N	2576538	DHLSLRSJGIFJLJ-UHFFFAOYSA-N	276.390	3.161	30	40	CGEB	
COc1ccc(/C=C/C(=O)C(C)(C)Br)cc1	1592438	BMAOFKCYLVTSMJ-RMKNXTFCSA-N	283.165	3.451	30	40	CGEB	
CC(C)CN(CCC(=O)Nc1sccc1C#N)C1CC1	32777927	XUACTJNLEAVWOK-UHFFFAOYSA-N	291.420	3.069	30	40	CGEB	
CC(=O)ON=C1c2ccccc2CCc2ccccc21	3135948	KTYFKKOFSPXDCJ-UHFFFAOYSA-N	265.312	3.101	30	40	CGEB	
Cc1ccnc(N/C=C(\Cl)C(=O)C(F)(F)F)c1	3182550	ONXDLNOHBZJADB-ALCCZGGFSA-N	264.634	3.014	30	40	CGEB	
O=C(O)c1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2	12249737	PYZYAUZECQHRHH-FNORWQNLSA-N	296.278	3.010	30	40	CGEB	
CO[C@@H]1CN(C)/C(=N/c2cccc3ccccc23)S1	59364679	GXOKYBDAVSAEEQ-DQHOPXMZSA-N	272.373	3.478	30	40	CGEB	
C[C@]12O[C@H]1[C@@H]1CC[C@@H]2c2c(F)c(F)c(F)c(F)c21	104290920	VMDNORXQFPJGEC-UJCAEHTLSA-N	258.214	3.375	30	40	CGEB	
N#CCC[C@@H](C#N)CN1CCC[C@@H]1c1cccs1	25229103	NDHIGKMYUIEXBW-QWHCGFSZSA-N	259.378	3.329	30	40	CGEB	
C[C@H](C#N)OC(=O)/C=C/c1ccc(Cl)c(Cl)c1	3364100	JHUXTFBNFSBLFJ-RYEJSQLPSA-N	270.115	3.462	30	40	CGEB	
N#CCC[C@@H](C#N)CSc1nnc(C2CC2)n1C1CC1	13008290	NRGASIIDFBCGNZ-JTQLQIEISA-N	287.392	3.026	30	40	CGEB	
C[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl	7046583	SPHWTEVDESBSOE-MRVPVSSYSA-N	290.779	3.437	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nc3ccccc3o2)c(O)c1	9453566	YTXIFZAIBXTOBW-LICLKQGHSA-N	297.314	3.378	30	40	CGEB	
CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(C#N)c2)c1C	9752607	NFKBWPRXVIZIAH-UHFFFAOYSA-N	296.326	3.063	30	40	CGEB	
C=CCN1CCC(NC(=O)N(CC)C2CCCCC2)CC1	72270233	YAXKFZLDAWQEPI-UHFFFAOYSA-N	293.455	3.001	30	40	CGEB	
C[C@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N	123449770	GWGBSKZHPKJGTO-HWPZZCPQSA-N	255.770	3.453	30	40	CGEB	
C=CCOc1ccc(NC(=S)N[C@H](C)CC)cc1	225273412	APKLAEXTGDQLGD-LLVKDONJSA-N	264.394	3.336	30	40	CGEB	
N/C(=N/Cc1ccco1)Nc1ccc(OC(F)(F)F)cc1	225544293	MZSSJURZVPEHJA-UHFFFAOYSA-N	299.252	3.105	30	40	CGEB	
O=C1C=CC2(CC1)CCN(C(=O)OCc1ccccc1)CC2	91301960	GZXUPVALIYWMTB-UHFFFAOYSA-N	299.370	3.325	30	40	CGEB	
C=CCO[C@H]1CO[C@]2(CCCN(Cc3cccs3)C2)C1	96048184	ZPDXWRGBFHNNDK-GDBMZVCRSA-N	293.432	3.074	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1Cl	97096181	KAXMWLWDFVJDOG-SNVBAGLBSA-N	276.727	3.025	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2scnc2C)cc1F	78693250	UCSUNVWVTPOMCJ-GQCTYLIASA-N	277.320	3.495	30	40	CGEB	
CCCCc1nc(COc2cccc(F)c2C#N)no1	89954865	RUFZSBYFNXHMFQ-UHFFFAOYSA-N	275.283	3.002	30	40	CGEB	
O=c1[nH]c2ccc(/N=C/c3ccc(Cl)cc3)cc2[nH]1	16400418	JCGAABZBDKMKJR-LZYBPNLTSA-N	271.707	3.260	30	40	CGEB	
CC[C@@H](C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16951664	DHVGSDZNVSZQDV-AHWGFSDVSA-N	280.284	3.337	30	40	CGEB	
N#Cc1ccccc1NC(=O)CCSc1ccccn1	19847638	FNGVZTVNACOWKX-UHFFFAOYSA-N	283.356	3.074	30	40	CGEB	
CC(C)(C)OC(=O)[C@H](C#N)c1ccc(-c2ccccc2)nn1	2087072110	RQCCJQMWZVTDMF-CYBMUJFWSA-N	295.342	3.092	30	40	CGEB	
CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N	20405688	DIKNWBKZSAJDIQ-UHFFFAOYSA-N	273.723	3.465	30	40	CGEB	
CC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OCCC(C)C	1734126	MBNXRLPMYDAYFQ-ZBFHGGJFSA-N	262.349	3.280	30	40	CGEB	
C=C(C[C@@H](O)c1ccccc1)C(=O)Nc1ccccc1OC	6424853	OODBIYGVJNEASF-MRXNPFEDSA-N	297.354	3.314	30	40	CGEB	
C=CCOc1ccc(-c2nonc2NC(=O)CCC)cc1	12389088	HLCYYZCZPQMVQT-UHFFFAOYSA-N	287.319	3.040	30	40	CGEB	
Cc1c(/C=N/Nc2nc3ccccc3s2)cc(C#N)n1C	6078811	NQBRBZWVNATWOT-RQZCQDPDSA-N	295.371	3.261	30	40	CGEB	
N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1	4329467	DQKZOKFHFAVVHO-UHFFFAOYSA-N	279.299	3.029	30	40	CGEB	
C#CCn1c(COc2ccccc2OC)nc2ccccc21	4385626	WLQBJNACZDCYNB-UHFFFAOYSA-N	292.338	3.257	30	40	CGEB	
COc1ccccc1/C=N/Nc1nncc2ccccc12	5867927	JPRBWRZHUPOJAD-WOJGMQOQSA-N	278.315	3.084	30	40	CGEB	
Fc1ccc(/N=C/c2ccc(N3CCOCC3)o2)c(F)c1	409015276	BCJZAEPWXNHUDA-VCHYOVAHSA-N	292.285	3.145	30	40	CGEB	
N#CCOC(=O)c1cn(Cc2ccccc2)c2ccccc12	16402992	VMDDTGGOCKVRMR-UHFFFAOYSA-N	290.322	3.370	30	40	CGEB	
C#CCN[C@H](C)c1ccc(Oc2cccnc2)c(F)c1	95985337	PQMCVKWUIMWTHZ-GFCCVEGCSA-N	270.307	3.297	30	40	CGEB	
C=C(C)CN(C)C(=O)Nc1ccc(Br)c(C)n1	128859921	HROUJAPYFCYVSJ-UHFFFAOYSA-N	298.184	3.192	30	40	CGEB	
CCOP(=O)(N=C1SCCS1)OCC	2040136	ILBONRFSLATCRE-UHFFFAOYSA-N	255.301	3.004	30	40	CGEB	biogenic,in-vitro
CCCCn1c(C#N)cc(Br)c1CC	225305772	TXFOCQFYGJCVLW-UHFFFAOYSA-N	255.159	3.485	30	40	CGEB	
N#Cc1nc(OC2CCCCC2)ccc1Br	225736241	KQRCHVUOOWSHBP-UHFFFAOYSA-N	281.153	3.427	30	40	CGEB	
CC(C)N1CCC[C@@H](Sc2ccc(C#N)cc2)C1=O	98018372	LUMBCVJSGFTMKM-CQSZACIVSA-N	274.389	3.050	30	40	CGEB	
CCC[C@H](CC)S(=O)(=O)Cc1ccccc1C#N	282869653	ABCYCEGPWJDESI-AWEZNQCLSA-N	265.378	3.052	30	40	CGEB	
O/N=C1\CCCCCC[C@H]1n1nnc2ccccc21	16545707	GXVQOYGZWNWAEC-RGHBXIHOSA-N	258.325	3.157	30	40	CGEB	
N#Cc1ccsc1NC(=O)CCN1CCCCCCC1	9512101	MQMBYFYUWUJFGS-UHFFFAOYSA-N	291.420	3.214	30	40	CGEB	
COc1ccccc1/N=C1\C(=O)Nc2ccc(C)cc21	5687788	JIJCXGNEOXZMAA-UHFFFAOYSA-N	266.300	3.077	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	6660877	KMPWYEUPVWOPIM-QABNGEJJSA-N	294.398	3.165	30	40	CGEB	in-vitro
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Br)o1	620316578	DOARKUQAOBWXKT-AOOOYVTPSA-N	296.164	3.365	30	40	CGEB	
CCN(C(=O)Cc1cccnc1)c1ccc(C#N)c(Cl)c1	91206087	KPUUFLDEZOBKRN-UHFFFAOYSA-N	299.761	3.202	30	40	CGEB	
N#C[C@H]1CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12	1579002	VDCHUBCABOYHKH-ACCOQDJYSA-N	276.295	3.196	30	40	CGEB	
C=CCCCCCCCCC(=O)N[C@H](C)COC	6443080	BYWXXGOKRKPBQS-CQSZACIVSA-N	255.402	3.444	30	40	CGEB	
O=S(=O)(C1CCCCC1)[C@@H]1CCCCCC/C1=N\O	6613447	LVDDNFQZVVOOQH-SXWSKBOKSA-N	287.425	3.287	30	40	CGEB	
COc1ccc(NC(=O)NCc2cccc(C#N)c2)cc1C	56751923	IONUDQZUYPFVCV-UHFFFAOYSA-N	295.342	3.197	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/NC(=O)c1ccccc1	100364435	CCVJNEICICWCDO-VLHCAUTOSA-N	283.371	3.326	30	40	CGEB	
Cc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)o1	17023687	HJSYXTSAXPIPQM-FRKPEAEDSA-N	295.314	3.187	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Sc1nccs1	48894100	OVGBTWIMYGPREI-UHFFFAOYSA-N	263.303	3.074	30	40	CGEB	
C/C(CCC(C)C)=N\NC(=S)NCc1ccccc1	13684056	LAKGMFJIAKJRJJ-GHRIWEEISA-N	277.437	3.463	30	40	CGEB	
N#C[C@H](c1ccnc(Cl)n1)c1nc2ccccc2s1	6584388	QVMKLKBODZHJDK-MRVPVSSYSA-N	286.747	3.395	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)o1	5866575	MLPRNUUCGKIFEM-VIZOYTHASA-N	278.695	3.386	30	40	CGEB	
CCNc1ccc(Cl)cc1NC(=O)c1cc(C#N)c[nH]1	97048574	FHKHEJLMRBSBGP-UHFFFAOYSA-N	288.738	3.224	30	40	CGEB	
C=CCN1CCC(N[C@H]2CCSc3ccccc32)CC1	89893980	NYOMYSMXPJLXEL-INIZCTEOSA-N	288.460	3.464	30	40	CGEB	
C=CCN(C(=O)NC(=S)c1cccnc1)c1ccccc1	408730094	FHPZXPYUJCRQEJ-UHFFFAOYSA-N	297.383	3.159	30	40	CGEB	
S=C(N/N=C\c1ccsc1)Nc1ccccc1	33593249	RJYMDBXIAJTJKW-JYRVWZFOSA-N	261.375	3.069	30	40	CGEB	
C=CCOC(=O)c1c(OC)ccc2ccc(OC)cc12	216825504	FBOQXBUIPDUASC-UHFFFAOYSA-N	272.300	3.200	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C	225885443	YURDLQDLRIPYAO-UHFFFAOYSA-N	299.374	3.388	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)C(c1ccccc1)c1ccccc1	58017543	YWBWMTVDTJJEFB-OAHLLOKOSA-N	292.382	3.437	30	40	CGEB	
O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1cccnc1	13283812	PHQUEWTVSXWPHM-IAGOWNOFSA-N	265.312	3.111	30	40	CGEB	
COc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	96859	ATXBWEWYPPSELE-MHWRWJLKSA-N	255.273	3.144	30	40	CGEB	
COc1ccccc1[C@@H](C)NCCOc1ccc(C#N)cc1	32666679	RBECKMLDCQERFX-CQSZACIVSA-N	296.370	3.296	30	40	CGEB	
C=CC[C@@]12C[C@@H](C)OC1=Nc1ccccc1NC2=O	1609113	SYRXCXSDXGBKQR-BMIGLBTASA-N	256.305	3.040	30	40	CGEB	
O=C1[C@@H]2C3=C(CCCC3)[C@@H]1[C@@]13CCCCC1=CC(=O)[C@@H]23	104200129	VBRRZGIQBUMTMW-MUQADHOPSA-N	268.356	3.371	30	40	CGEB	
C=C(Cl)CSc1nc(-c2ccccc2F)n[nH]1	9502052	NYIXFDZTEPUXCD-UHFFFAOYSA-N	269.732	3.455	30	40	CGEB	
CCN(CCc1ccccn1)C(=O)Nc1ccc(C#N)cc1	58159986	QNFRUXVKOHMJSX-UHFFFAOYSA-N	294.358	3.050	30	40	CGEB	
COCc1ccccc1NCc1ccccc1C#N	48442747	QAYRCJYXHVEZIM-UHFFFAOYSA-N	252.317	3.317	30	40	CGEB	
N#Cc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)cc1	98210922	CWTHLNLTABSCKD-QMMMGPOBSA-N	285.143	3.362	30	40	CGEB	
O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1ccc(F)cc1	35686350	OBPJLJZAKOKRHJ-JYRVWZFOSA-N	285.249	3.183	30	40	CGEB	
Cc1cccc(C(=O)N[C@H](C)c2cccc(C#N)c2)c1	75275587	JUZJAQGGWZBEJZ-CYBMUJFWSA-N	264.328	3.358	30	40	CGEB	
C=C(Br)Cc1cc(OC)cc(OC)c1	43208807	OBPQHJWRVPZABI-UHFFFAOYSA-N	257.127	3.155	30	40	CGEB	
CCCCCn1nc(Cc2ccc(C)cc2)c(C#N)c1N	225836129	RPVOJIBNCLSAOS-UHFFFAOYSA-N	282.391	3.426	30	40	CGEB	
C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2ccsc2)O1	96186679	PIIWGSUJZQBISD-PMPSAXMXSA-N	293.432	3.073	30	40	CGEB	
C[C@@H](C#N)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	1565670923	OOCGCBCYTZTRFE-BYPYZUCNSA-N	285.134	3.086	30	40	CGEB	
CC(C)(C)C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5713632	WZVYZXXLMGAHJP-NTUHNPAUSA-N	280.284	3.337	30	40	CGEB	
O/C(=N\c1ncn[nH]1)[C@H](c1ccccc1)C1CCCC1	18195144	MFLSVYJDVJXFIM-CYBMUJFWSA-N	270.336	3.367	30	40	CGEB	
COc1ccccc1[C@@H](C)NC(=O)c1cccc(C#N)c1	6309391	PIHKWFALPDXLCT-GFCCVEGCSA-N	280.327	3.058	30	40	CGEB	
CN(C(=O)c1cccc(C#N)c1)[C@@H]1CCc2ccccc2C1	74606008	QXIGRYJZUHDAQT-GOSISDBHSA-N	290.366	3.188	30	40	CGEB	
N#Cc1cc(Cl)c(I)c(Cl)c1	45919845	IYVZHHQVKOUJRI-UHFFFAOYSA-N	297.910	3.470	30	40	CGEB	
CC(C)(C)CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1Cl	103504433	YKRBXHYEGYTIDD-SNVBAGLBSA-N	292.766	3.424	30	40	CGEB	
CCOP(=O)(OCC)[C@@H](C#N)Cc1ccccc1	5575960	YJFAVIJLCJSTDK-CYBMUJFWSA-N	267.265	3.387	30	40	CGEB	
O=C1c2ccccc2CC[C@]12O[C@H]2c1ccccc1	159813	KEGOBJMZUSOZFM-IRXDYDNUSA-N	250.297	3.326	30	40	CGEB	
C=CCOc1ccc(CN(C)c2ccc(C#N)cn2)cc1	40024812	SYROOVNEORDBBN-UHFFFAOYSA-N	279.343	3.154	30	40	CGEB	
N#Cc1ccccc1C[n+]1csc2ccccc21	386625	KMTXVLPAAQDQTB-UHFFFAOYSA-N	251.334	3.109	30	40	CGEB	
CN(C)CCCC(C#N)(CCCN(C)C)c1ccccc1	1593316	JHBDUMMBIFHFMU-UHFFFAOYSA-N	287.451	3.132	30	40	CGEB	
C=CCNC(=O)[C@@H](CC)Oc1cccc2ccccc12	20111223	XDKBJDRDWRWYCG-OAHLLOKOSA-N	269.344	3.299	30	40	CGEB	
CCCCCCCNC(=O)c1cccc(N(C)C)c1	110311859	UAZQOWXRVUOLIC-UHFFFAOYSA-N	262.397	3.453	30	40	CGEB	
O=C(/C=C\N1CCOCC1)c1ccc(-c2ccccc2)cc1	104731783	WSQHPTREFAGYOE-KHPPLWFESA-N	293.366	3.382	30	40	CGEB	
Cc1cccc(C(=O)Nc2oc3cccnc3c2C#N)c1	1394404	MGXUKBRUTVSTOF-UHFFFAOYSA-N	277.283	3.260	30	40	CGEB	
C=CC[C@@H](C(=O)NC)c1ccc(Cl)c(Cl)c1	36040037	YEJJORIZBUVWAE-SECBINFHSA-N	258.148	3.399	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccc2)c1)[C@@H]1CCCO1	12857231	VETQCIHVGGNVKG-SFHVURJKSA-N	291.350	3.204	30	40	CGEB	
C/C(=N\Cc1ccncc1)c1cc2ccccc2oc1=O	68601430	DYFCXJXUQMMCLX-XDHOZWIPSA-N	278.311	3.197	30	40	CGEB	
C[C@@H](O)c1cccc(OCCOc2cccc(C#N)c2)c1	97082568	SBGRPIWIMJEUFP-CYBMUJFWSA-N	283.327	3.069	30	40	CGEB	
COc1ccc(C#Cc2ccc(O)c(Cl)c2)cc1	77028779	ALINFICHFTXGRN-UHFFFAOYSA-N	258.704	3.454	30	40	CGEB	
C=CCc1c(Br)cncc1Br	34529489	HILZNHNPAQKLHI-UHFFFAOYSA-N	276.959	3.335	30	40	CGEB	
CCS[C@@H]1CCCCN(C(=O)c2ccc(C#N)cc2)C1	78649689	SVXSPFVGTNYCHR-OAHLLOKOSA-N	288.416	3.306	30	40	CGEB	
Cc1sc(NC(=O)CCc2ccco2)c(C#N)c1C	69260257	NTHVCWKQPSRHHO-UHFFFAOYSA-N	274.345	3.401	30	40	CGEB	
C(C#CC#Cc1ccccc1)#CC#Cc1ccccc1	136690131	OBXVYYNCWPZIQR-UHFFFAOYSA-N	250.300	3.097	30	40	CGEB	
O=C1C[C@@H](c2ccccc2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12	5342917	QHHVMULABNCBPL-BHYGNILZSA-N	294.398	3.372	30	40	CGEB	
C/C(=N/c1ccc(Cl)cc1N)c1c(O)cc(C)oc1=O	17141813	IXSQQLXHDWOVBS-IUXPMGMMSA-N	292.722	3.030	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C2\N=CNc3ccccc32)cc1	18251965	LXQOHCOAIBZXEA-BOPFTXTBSA-N	291.354	3.430	30	40	CGEB	
C[C@H]1CCCc2c1nc(N)c(C#N)c2-c1ccco1	19095853	PZPAMYIEFBQLAE-VIFPVBQESA-N	253.305	3.235	30	40	CGEB	
CC(C)(C)c1ccc(/C=N/Nc2ocnc2C#N)cc1	26533100	WTZDUXNUFKXLFE-GIJQJNRQSA-N	268.320	3.290	30	40	CGEB	
N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N	20478636	FFEJFANQEWTRBW-UHFFFAOYSA-N	278.340	3.326	30	40	CGEB	
CCCCCCCCCCCC(=O)NCCC(=O)O	100921967	ILKFYYOGOCVZRU-UHFFFAOYSA-N	271.401	3.498	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1nc2ccccc2[nH]1	12558871	TZQWHXLQYYRHOF-JTQLQIEISA-N	263.304	3.003	30	40	CGEB	
N#C[C@@H](c1cccc(Cl)c1)c1ccc(Cl)nn1	1396394	FBAMRNDHGNNZTF-JTQLQIEISA-N	264.115	3.439	30	40	CGEB	
Cc1cc(C)c(/N=C2\NCC(=O)N2C2CCCCC2)c(C)c1	20143057	RELJWXRMRSZCTN-UHFFFAOYSA-N	299.418	3.364	30	40	CGEB	
N#Cc1ccc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	4717174	FOSRPTZGRLXXAU-INIZCTEOSA-N	291.310	3.448	30	40	CGEB	
N#Cc1cnn(CCSc2ncc(-c3ccccc3)o2)c1	78963373	HMTRDIOUNDLBJI-UHFFFAOYSA-N	296.355	3.202	30	40	CGEB	
C=CCn1nc(C)c(CCC(=O)N2CCCC[C@@H]2C)c1C	72242968	CKDNXTYRAIOKPN-ZDUSSCGKSA-N	289.423	3.020	30	40	CGEB	
CCCCn1c(O)nnc1SCc1ccc(C#N)s1	521394997	NJQFUZFJQCAFON-UHFFFAOYSA-N	294.405	3.009	30	40	CGEB	
CN(C)/C=C/c1onc(-c2ccccc2Cl)c1C#N	49952259	OUDUSMQNUHFWFZ-BQYQJAHWSA-N	273.723	3.399	30	40	CGEB	
CCCc1c(N)cc(C#N)n1CCOc1cccc(C)c1	225861840	YIOAAWROIKIATQ-UHFFFAOYSA-N	283.375	3.282	30	40	CGEB	
C=CC[C@@H]1CCCC[C@@]12CNC(=O)N(c1ccccc1)N2	5382816	BBPZUIDIEFAXPA-RHSMWYFYSA-N	285.391	3.226	30	40	CGEB	
CN(C)N=C(Cc1ccccc1)Cc1ccccc1	5124597	XFBWAHLAFGZOFP-UHFFFAOYSA-N	252.361	3.389	30	40	CGEB	
CC1=C(/C=C/C(C)=N/NC(N)=S)C(C)(C)CCC1	5758036	HIWGVXBHBZVTTC-LLDULDGKSA-N	265.426	3.278	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1/N=C/c1cccs1	17063372	NTIVAZUGQSJGPH-MDWZMJQESA-N	262.290	3.416	30	40	CGEB	
Cc1cc(C)n(Cc2ccc(F)cc2Cl)c(=O)c1C#N	408608486	WQRVDQYVKIMUSH-UHFFFAOYSA-N	290.725	3.178	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1	13009201	DJZYWXNZJDMJCG-UHFFFAOYSA-N	262.312	3.299	30	40	CGEB	
N#Cc1cccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c1	40526273	MGACPTVEGXWQPN-NSHDSACASA-N	297.280	3.364	30	40	CGEB	
CCCCCCCCCCCC[S@](=O)C(CO)CO	100246184	MIWDAOVBJNAGQH-LJQANCHMSA-N	292.485	3.009	30	40	CGEB	
C=CCOc1ccccc1[C@@H]1NC(=O)c2ccccc2N1	12554473	YTRSIIQTQKIHSD-INIZCTEOSA-N	280.327	3.106	30	40	CGEB	
C[C@H](Sc1nc(N)cc(N)c1C#N)c1ccc(F)cc1	36397252	BDSMIXHFYKTYDX-QMMMGPOBSA-N	288.351	3.110	30	40	CGEB	
Cc1cc2nnc(S[C@H](C)C#N)n2c2ccccc12	3496032	LWVJCTAETOQWNG-SNVBAGLBSA-N	268.345	3.195	30	40	CGEB	
Cc1cccc(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1	71862761	YKWCUQNJYJJMCA-CYBMUJFWSA-N	270.357	3.179	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc3c(c2)OCCCO3)c1	83812756	WLAIMKOOCRXHMD-UHFFFAOYSA-N	293.322	3.082	30	40	CGEB	
C#Cc1cccc(NCc2cn(C)nc2-c2cccnc2)c1	97049507	DTMHYGUDOBWWDY-UHFFFAOYSA-N	288.354	3.076	30	40	CGEB	
N#CCCN(C(=O)Cc1cccs1)c1ccc(F)cc1	75136710	VJKBGGYBMCAQDN-UHFFFAOYSA-N	288.347	3.377	30	40	CGEB	
COc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl	409089016	GXOFOKGQJNSVIH-BAQGIRSFSA-N	286.114	3.318	30	40	CGEB	
Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])c(O)c1	65450	NETZPRLPGGTXCV-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
N#Cc1ccsc1NC(=O)Cc1ccc2c(c1)CCC2	6882363	JNDAWHZWELQCHU-UHFFFAOYSA-N	282.368	3.290	30	40	CGEB	
N#CC1(C(=O)N[C@H]2CCCc3ccccc32)CCCC1	7334469	ZSNVOWZOVMKVCO-HNNXBMFYSA-N	268.360	3.264	30	40	CGEB	
N#C/N=C(/Nc1ccccc1)SCc1cccnc1	4620587	GORTWPQTCDAESI-UHFFFAOYSA-N	268.345	3.264	30	40	CGEB	
Fc1c(F)c(F)c(N/N=C/c2ccco2)c(F)c1F	5580768	SWCBPENQXOMVQR-HAVNEIBRSA-N	276.164	3.421	30	40	CGEB	
N/C(=C\C(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl	101373268	BAOZFFNPMFLALO-VEQVDCDKSA-N	290.577	3.482	30	40	CGEB	
CCCCCCCC(=O)Nc1cc(C(N)=O)ccc1F	102993421	SUQZXWIJTLNETA-UHFFFAOYSA-N	280.343	3.224	30	40	CGEB	
COC(=O)[C@@H]1O[C@@]1(C)c1ccc(OCc2ccccc2)cc1	59442502	HVUYKITWZNPBOJ-WMZOPIPTSA-N	298.338	3.053	30	40	CGEB	
Cc1ccoc1C(=O)N[C@@H](C#N)c1ccc(Cl)cc1	65609417	CXTGNXWGPWOQHX-LBPRGKRZSA-N	274.707	3.236	30	40	CGEB	
C[C@@H](O)c1cccc(OCCOc2ccccc2C#N)c1	97082566	ZTBSVLVFKHXZQG-CYBMUJFWSA-N	283.327	3.069	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2cccc(F)c2)c1	216800084	MWJWDVNMQKMWDY-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)Cc1ccc([N+](=O)[O-])cc1	46518968	UJKQODFZMKZXRP-UHFFFAOYSA-N	281.315	3.098	30	40	CGEB	
FC(F)OCC(F)(F)C(F)(F)C(F)(F)F	80588442	QDWBWHGTTUZIIT-UHFFFAOYSA-N	250.060	3.059	30	40	CGEB	
C#CC[C@@H](OC(=O)c1cccc([S@](C)=O)c1)C(C)(C)C	195571997	YKJWXRMAAWMPAM-VLIAUNLRSA-N	292.400	3.019	30	40	CGEB	
C[C@H](CCc1ccccc1)Sc1ncc(C#N)c(N)n1	48628361	URXHVXLZVBBOAW-LLVKDONJSA-N	284.388	3.044	30	40	CGEB	
C=C1C[C@H](CCCCCC[C@@H]2CC(=C)C(=O)O2)OC1=O	17024463	DPTGZWIAMCIVOZ-OKILXGFUSA-N	278.348	3.070	30	40	CGEB	
C[C@H](C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1	589	AUZUGWXLBGZUPP-IWQAVIMZSA-N	258.317	3.401	30	40	CGEB	world
O=C(O)/C=C\C(=N\Nc1ccccc1)c1ccccc1	104384725	NOPCMQGSHNOCKQ-KIYPHASJSA-N	266.300	3.144	30	40	CGEB	
CCOc1ccc(/N=C/c2ccccc2[N+](=O)[O-])c(O)c1	100344947	VLOKVLOQMQCNBA-MHWRWJLKSA-N	286.287	3.450	30	40	CGEB	
Cc1ccc(C(=O)N(CCC#N)Cc2ccccn2)c(C)c1	69807804	LNBUCEGUNHKMCJ-UHFFFAOYSA-N	293.370	3.255	30	40	CGEB	
CCOC(=O)c1ccc(/N=C(/NC)c2cccs2)cc1	25571717	GQPYJNJBCOFXLF-UHFFFAOYSA-N	288.372	3.223	30	40	CGEB	
Cc1ccc(NC(=O)c2cccc(C#N)c2)c(C)c1	3518695	NMXLDVVTYAZJPU-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
Cc1[nH]c(S[C@H](C)C#N)nc1Cc1ccccc1	4492541	BQZCQSRSARBDMX-SNVBAGLBSA-N	257.362	3.313	30	40	CGEB	
N#Cc1ccccc1COC(=O)CCC(=O)c1cccs1	6553032	GLRSMNLIJHKCSE-UHFFFAOYSA-N	299.351	3.326	30	40	CGEB	
N#Cc1ccccc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1	6587999	HIAUFHSJARSAHS-GOEBONIOSA-N	297.402	3.009	30	40	CGEB	
C=CCN(CCO)Cc1ccc(-c2cccc(F)c2C)o1	93511823	VWTPWCCMTRSYID-UHFFFAOYSA-N	289.350	3.374	30	40	CGEB	
CC(C)(C)Cc1cc(NC(=O)C2(C#N)CCCC2)[nH]n1	76022858	MENDTWAONGXDOD-UHFFFAOYSA-N	274.368	3.021	30	40	CGEB	
COc1cccc(CN(C)Cc2cc(F)ccc2C#N)c1	95413123	JGRWJCWVCNZISB-UHFFFAOYSA-N	284.334	3.338	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\N2CCCCCC2)ccc1Cl	31273812	RSUACCCXPXYDJT-GDNBJRDFSA-N	281.743	3.458	30	40	CGEB	
N#Cc1cc(Br)c(C2CC2)nc1Cl	43827428	HMPGYZPQKZNNPW-UHFFFAOYSA-N	257.518	3.247	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Sc1ccccc1	225887760	KFHZEPGUFAABAS-UHFFFAOYSA-N	255.346	3.279	30	40	CGEB	
CC[C@H](Oc1ccccc1Cl)/C(O)=N/c1nc(C)n[nH]1	96451250	ZSBLLTCALRSFAU-JTQLQIEISA-N	294.742	3.212	30	40	CGEB	
CC1CCN(CC#C[C@]2(C)CCCC(C)(C)O2)CC1	6668112	YVBPTSCKCRTGHO-KRWDZBQOSA-N	263.425	3.460	30	40	CGEB	
COc1cccc(/C=N/NCc2ccccc2Cl)c1	8811822	SLYMHYPWLCKKJD-LICLKQGHSA-N	274.751	3.472	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1CC2=O	518990	SLCRAQCAZMKMBD-CQSZACIVSA-N	295.382	3.202	30	40	CGEB	biogenic
CN(CCCCNC(=O)C1(C#N)CCCC1)c1ccccc1	56146962	WSLLZEMHUICBAV-UHFFFAOYSA-N	299.418	3.103	30	40	CGEB	
CC(C)C(O)(C#CC(O)(C(C)C)C(C)C)C(C)C	1687076	DRQBTGVUPGPKCN-UHFFFAOYSA-N	254.414	3.076	30	40	CGEB	
Cc1ccccc1Nc1nccc(N(C)C)c1C#N	36383301	MMBNDNZDACNPGJ-UHFFFAOYSA-N	252.321	3.071	30	40	CGEB	
C[C@H](NC(=O)CCc1ccc(C#N)cc1)c1cccs1	10708386	XIDCWBVMOAFAQW-LBPRGKRZSA-N	284.384	3.430	30	40	CGEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1	7402486	PJOZGNDNBYTROW-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
C=CCOc1ccc(C(=O)Nc2onc3c2CCCC3)cc1	9305177	INPPRQJBBBQVLR-UHFFFAOYSA-N	298.342	3.371	30	40	CGEB	
N#C[C@@H](C(=O)CCc1cscn1)c1nc2ccccc2o1	71905018	WYDSEWAIBSEOFZ-NSHDSACASA-N	297.339	3.093	30	40	CGEB	
C[C@@H](c1ccccn1)N(C)Cc1cc(C#N)cs1	97113637	JLXJQRHYZDFIHL-NSHDSACASA-N	257.362	3.208	30	40	CGEB	
N#CCCSc1ccccc1NC(=O)c1ccncc1	95953470	KPDUMHBHNAZLPR-UHFFFAOYSA-N	283.356	3.340	30	40	CGEB	
Cc1nn(C)cc1C(=O)/C=C/C=C/c1ccccc1[N+](=O)[O-]	79336414	PCCNWYDHNPSZIE-GZFKCFCKSA-N	297.314	3.089	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1	226256249	WBTZOURCZHYFHO-CSKARUKUSA-N	270.259	3.275	30	40	CGEB	
COc1ccc2nc(SC[C@H](C#N)CCC#N)[nH]c2c1	69529149	STEGAMASQMGUSF-JTQLQIEISA-N	286.360	3.107	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1ccc(C(C)=O)c(Cl)c1	162297248	SFQCAFKLJXJMSH-JTQLQIEISA-N	293.754	3.356	30	40	CGEB	
N#Cc1ccccc1CSc1ccc([N+](=O)[O-])cn1	31944830	ZJHBXQBHPUMSFM-UHFFFAOYSA-N	271.301	3.154	30	40	CGEB	
O=C(/C=C/c1ccccn1)c1cc(Cl)ccc1O	4522506	MSWBRYAQAGIBKO-FNORWQNLSA-N	259.692	3.337	30	40	CGEB	
CCOP(=O)(OCC)[C@H](C#N)Cc1ccc(O)cc1	1720897	TWUZCGPHYKLEPS-ZDUSSCGKSA-N	283.264	3.093	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	570359	LEPCOUNXJCJVAN-VIFPVBQESA-N	262.378	3.483	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@@H]1C2(C)C	104385328	HYNKOXBDDMRJGU-ABAIWWIYSA-N	287.334	3.075	30	40	CGEB	
Cc1cccc(/C=N\CC/N=C/c2cccc(C)c2O)c1O	104373677	WAFYGQIIQPSIEH-UHWBUFEVSA-N	296.370	3.253	30	40	CGEB	
Cn1c([C@@H](C#N)C(=O)c2cccs2)nc2ccccc21	1238806	YVCQRHRZUFNSTF-JTQLQIEISA-N	281.340	3.125	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCc2nnsc2Cl)n1	26598058	INMQJOASRLDVEH-UHFFFAOYSA-N	296.808	3.367	30	40	CGEB	
Cc1nn(C)cc1C(=O)/C=C/C=C/c1ccccc1	58465004	GSJYQIFNOSEPBV-JMQWPVDRSA-N	252.317	3.181	30	40	CGEB	
Cc1ccc(/C=N/N=C(\S)Nc2ccccc2)o1	5237229	XCGADGKEGUJZQJ-NTEUORMPSA-N	259.334	3.320	30	40	CGEB	
C=CCSc1nc(-c2cc(Cl)ccc2OC)n[nH]1	6464103	JYXUMOXXUYVREW-UHFFFAOYSA-N	281.768	3.412	30	40	CGEB	
Cc1c(CNCc2ccccc2Cl)cc(C#N)n1C	14134921	BCJPVYHXLSDKKB-UHFFFAOYSA-N	273.767	3.148	30	40	CGEB	
COc1ccc(CNc2cccc(F)c2C#N)cc1OC	6786586	JRKLAWZNTDFRQT-UHFFFAOYSA-N	286.306	3.327	30	40	CGEB	
Cc1cccc(O[C@@H](C)C(=O)Nc2sccc2C#N)c1	7796767	XRFJCXCBNVLBMJ-NSHDSACASA-N	286.356	3.334	30	40	CGEB	
O=C1C=C(Nc2ccccc2)/C(=N/O)c2ccccc21	96336721	WFVPDYYEKJKKDE-FBMGVBCBSA-N	264.284	3.057	30	40	CGEB	
O=C(O)/C=C/c1cc(C#Cc2ccccc2)cs1	44201137	KDDHTLZRKJZUJC-CMDGGOBGSA-N	254.310	3.246	30	40	CGEB	
C=C(C)CN[C@@H](C)c1cc(F)ccc1N1CCC(O)CC1	225547175	QVHMLAZLCXBTTQ-ZDUSSCGKSA-N	292.398	3.014	30	40	CGEB	
CCN(Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16681409	LFTHKQZHIHKPEK-WLHPEJTHSA-N	258.365	3.137	30	40	CGEB	
CC1=CC(=O)[C@H](/C(C)=N/c2cccc(Cl)c2)C(=O)O1	17287874	IYZVOUCJWLJXEN-WFSQQTBHSA-N	277.707	3.078	30	40	CGEB	
C[C@H](C#N)OC(=O)c1cc(Br)ccc1Cl	7814789	OBWVARLIOXSEBT-ZCFIWIBFSA-N	288.528	3.171	30	40	CGEB	
C/C(=N/NC(=S)NCc1ccccc1)c1ccccc1	1462833	NCVZOCOQNAWJGU-AQTBWJFISA-N	283.400	3.075	30	40	CGEB	
C=CCn1/c(=N/C(=O)CC)sc2cccc(OCC)c21	100909748	DUCPLLDFCUPXDF-NXVVXOECSA-N	290.388	3.125	30	40	CGEB	
CSCc1nnc(SCc2cc(C#N)ccc2F)o1	40023672	QUCPCLPFIWXWHT-UHFFFAOYSA-N	295.364	3.236	30	40	CGEB	
CN(Cc1cc(C#N)ccc1F)C(=O)Nc1ccccc1	31090701	LLGUCUSZSODNMT-UHFFFAOYSA-N	283.306	3.361	30	40	CGEB	
C#CCNC(=O)N[C@H](c1ccc(C)cc1)c1cccs1	32794882	DLKQOFYYUQCQRX-OAHLLOKOSA-N	284.384	3.078	30	40	CGEB	
Cc1ccc(/N=C2\C(=O)Nc3ccccc32)c(C)c1	18107185	WTWUUYLWHWEIHH-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
CCCCCCCNC(=O)COc1ccc(OC)cc1	2135838	VHXLDIFLVLMQIA-UHFFFAOYSA-N	279.380	3.161	30	40	CGEB	
C=CCn1c([C@@H](CCCC)C[C@H](C)O)n[nH]c1=S	2285342	QMSQBJMZVDKFJC-QWRGUYRKSA-N	269.414	3.171	30	40	CGEB	
C[C@@H](SCC(=O)NCCC#N)c1ccc(Cl)cc1	49462820	ZGQFYQDSPMLUAI-SNVBAGLBSA-N	282.796	3.164	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1c(O)c2ccccc2[nH]c1=O	6493951	XPDNUSJWBCWJDS-ZHACJKMWSA-N	291.306	3.130	30	40	CGEB	
C[C@@H](CC#N)N1CC[C@H](Oc2ccccc2Cl)C1	95973191	KLHZKOHIEYCDNF-RYUDHWBXSA-N	264.756	3.095	30	40	CGEB	
CC(C)OC(=O)COc1ccc(/C=N/c2cccnc2)cc1	33726737	LEZLJWPUTLOBKV-VXLYETTFSA-N	298.342	3.163	30	40	CGEB	
CC(=O)/C(=C\N(C)C)Sc1ccc(Cl)cc1	33286867	SGYJFBFGCLHJJI-XYOKQWHBSA-N	255.770	3.424	30	40	CGEB	
CC[C@H](C)n1nc(Cc2cccc(F)c2)c(C#N)c1N	225833230	WKAOCVZWNMFAML-JTQLQIEISA-N	272.327	3.038	30	40	CGEB	
C/C(=N/NC(N)=S)c1ccc(C2CCCCC2)cc1	17191373	BVDRAXGQEFWCBU-BOPFTXTBSA-N	275.421	3.292	30	40	CGEB	
C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(C#N)cc1	7829475	NOIGADKTVVUYEL-LLVKDONJSA-N	282.368	3.379	30	40	CGEB	
N#Cc1ccc(NC(=O)NCc2ccco2)cc1Cl	40526456	XFFDXBZJJLAMGN-UHFFFAOYSA-N	275.695	3.126	30	40	CGEB	
C=CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1O	101029358	NVMCIDVRZJSSTR-UHFFFAOYSA-N	279.343	3.447	30	40	CGEB	
C=C(Br)CN(C(C)=O)C1CCCCC1	1639467	GJHFCBPJJAPYAT-UHFFFAOYSA-N	260.175	3.076	30	40	CGEB	
O=C1C=C(Oc2ccccc2)C(=O)C=C1Oc1ccccc1	344422	POLPPRIIPMOISZ-UHFFFAOYSA-N	292.290	3.064	30	40	CGEB	
C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(O)cc1	105379645	IBBLEVSTQNHHRA-YLUJPUDGSA-N	297.383	3.270	30	40	CGEB	
Cc1cccc(C)c1/N=N/c1c(C)c(C#N)c(=O)n(C)c1O	6451024	CDRVEMLVGXCGFX-VHEBQXMUSA-N	296.330	3.303	30	40	CGEB	
Cc1nn(C)cc1C(=O)/C=C/c1ccc2ccccc2n1	78870092	GITLAZWGYIQADS-MDZDMXLPSA-N	277.327	3.173	30	40	CGEB	
COc1cccc2c(/C=N\N)c(-c3ccccc3)[nH]c12	408843124	RKGVKJOCWYOARE-ZDLGFXPLSA-N	265.316	3.136	30	40	CGEB	
N#CC[C@@H](C1CCCC1)n1cc(Br)cn1	98091427	XXUIJTAHLDUGJF-NSHDSACASA-N	268.158	3.291	30	40	CGEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc2c(c1)OCO2	12413104	CNCCURNBQMTNSX-MNDPQUGUSA-N	279.299	3.338	30	40	CGEB	
CN(C)/C(=C\C=[N+](C)C)c1ccc(Cl)c(Cl)c1	6637472	GFFXRPHSXVQHRK-UHFFFAOYSA-N	272.199	3.239	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccc2c(c1)CCC2	7719397	DOOPSPVODQVLPG-UHFFFAOYSA-N	268.341	3.361	30	40	CGEB	
N#CC1=NN(c2ccccc2)[C@H](c2ccccc2)CC1=O	39446	FDBPSNJKZNDKHA-INIZCTEOSA-N	275.311	3.087	30	40	CGEB	
COc1ccccc1[C@H]1CCCCC[C@H]1OS(C)(=O)=O	1715743	ADWCXNMCSDTNKD-UKRRQHHQSA-N	298.404	3.088	30	40	CGEB	
N#C[C@@H](c1ccccc1F)N1CCO[C@@H](c2ccccc2)C1	41194243	BDXJVJQVZQPAFU-ZWKOTPCHSA-N	296.345	3.464	30	40	CGEB	
Cc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)s1	22016481	JWGPARFFLIKAAV-QPEQYQDCSA-N	258.298	3.378	30	40	CGEB	
CCCCCCCNCc1ccc(OCC(=O)O)cc1	103595298	OUKFKJRAYPRRLM-UHFFFAOYSA-N	279.380	3.210	30	40	CGEB	
CCOc1ccccc1/C=C/C(=O)c1cn(C)nc1C	47380261	DGAAJDHUYHACPY-MDZDMXLPSA-N	270.332	3.023	30	40	CGEB	
CCCCCCCCNC(=S)Nc1nnc(C)c(C)n1	59662610	WEPMHGUGTBOVLW-UHFFFAOYSA-N	295.456	3.135	30	40	CGEB	
N#Cc1cccc(COC(=O)c2c[nH]c3ccccc23)c1	12730837	JLQJGBFJRLJDNZ-UHFFFAOYSA-N	276.295	3.397	30	40	CGEB	
CC(C)[C@H](C(=O)/N=C1/NCCS1)c1ccc(Cl)cc1	3401908	BDZXBWOFMCKTQQ-LBPRGKRZSA-N	296.823	3.299	30	40	CGEB	
N#CCSc1nnc(-c2cccc(Br)c2)o1	5262615	OHKSMQXBGGTEKT-UHFFFAOYSA-N	296.149	3.115	30	40	CGEB	
C[C@H](/N=C/c1ccc(O)cc1)[C@H]1COc2ccccc2O1	4863000	SFECSRDBATWEHZ-HIQWFDKSSA-N	283.327	3.040	30	40	CGEB	
Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F	4864355	PBNOFRNDWOUJHM-CAOOACKPSA-N	272.258	3.287	30	40	CGEB	
C[C@@H](C1CC1)N(CCC#N)Cc1nc2c(F)cccc2[nH]1	71897154	JOOXCRBZSVCYPM-NSHDSACASA-N	286.354	3.216	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)CNc1ccc2ccccc2c1	15289423	ZBOXNJADNSGDAF-SFHVURJKSA-N	295.386	3.306	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)CCc1ccsc1	21897918	JXJMAAKLSQOGRC-UHFFFAOYSA-N	287.340	3.167	30	40	CGEB	
N#Cc1csc(CNc2ccc(-n3ccnc3)cc2)c1	95428535	QSIQMTDYSDVWRQ-UHFFFAOYSA-N	280.356	3.418	30	40	CGEB	
C=C(C)[C@H]1CCC(C)=C1CC/C(C)=N\NC(N)=S	13563646	ISMFOFPPTYAXPU-COOUDCDJSA-N	265.426	3.278	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1O	332124	WCUVLDUNCQHFFN-WOJGMQOQSA-N	298.342	3.500	30	40	CGEB	
COc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1	533971	WZESKRHWGUKJFC-UHFFFAOYSA-N	295.298	3.427	30	40	CGEB	
CCOc1ccc(/C=C\C(=O)c2cnn(C)c2C)cc1	12357705	UAIVOFJBQKKOCT-YFHOEESVSA-N	270.332	3.023	30	40	CGEB	
C=CCNC(=S)NC12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2	100980725	QGIAHEGSXFRSEJ-OYPFRJMLSA-N	278.465	3.386	30	40	CGEB	
C=CCn1c([C@H](CCCC)C[C@H](C)O)n[nH]c1=S	2285343	QMSQBJMZVDKFJC-WDEREUQCSA-N	269.414	3.171	30	40	CGEB	
Cc1ccccc1C(=O)N(C)Cc1cccc(C#N)c1	45244208	AWTBSGGJLMAJMS-UHFFFAOYSA-N	264.328	3.139	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccc2)c1)[C@H]1CCCO1	12857241	VETQCIHVGGNVKG-GOSISDBHSA-N	291.350	3.204	30	40	CGEB	
Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(O)c(Cl)c1	49372114	WOOLXBDXWBWKOH-FNORWQNLSA-N	290.750	3.292	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(O)cc1	18120936	YLKJFWKCMGEBGT-YCPFAOKUSA-N	293.326	3.133	30	40	CGEB	
C=C(C)CNC(=S)N/N=C1/CCCCc2ccccc21	6317613	RMAKVAMNXJJDDC-SDXDJHTJSA-N	287.432	3.157	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCCCc2ccccc2)cc1	4800761	PNTNYXPTUOOGOK-UHFFFAOYSA-N	290.384	3.333	30	40	CGEB	
COc1ccccc1/C=N/N1C(=O)C[C@H]1c1ccccc1	15921918	YPMMKAXSGUGCPQ-BRFSQIRFSA-N	280.327	3.003	30	40	CGEB	
COC(=O)C(C)(C)c1ccc(NCc2ccc(C#N)o2)cc1	97051234	VZYPQEMDSIYZGZ-UHFFFAOYSA-N	298.342	3.214	30	40	CGEB	
CC[C@@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(N)=O	72281433	MJKKCIRUIQVKJZ-MRXNPFEDSA-N	295.342	3.026	30	40	CGEB	
Cc1ccccc1CN(C)C(=O)c1ccc(C#N)cc1	9995917	TXEVMKMTGZWKAW-UHFFFAOYSA-N	264.328	3.139	30	40	CGEB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccccc1	408998818	SHGMUOYRSWZSDQ-LFIBNONCSA-N	284.319	3.107	30	40	CGEB	
Cc1ccc2c(c1)c1c3n2CCN(C[C@@H]2CO2)[C@H]3CCC1	33909767	WIUBJMWOUHCZPW-DYVFJYSZSA-N	282.387	3.042	30	40	CGEB	
CC(C)c1ccc(C(=O)C2(C#N)CCOCC2)cc1	85395760	CCIVWMHXMALDKX-UHFFFAOYSA-N	257.333	3.313	30	40	CGEB	
Cc1ccc2c(c1)[C@H](NC(=O)N1CCC(C#N)CC1)[C@H](C)C2	96003559	MKNOZLGQNQOJQM-CXAGYDPISA-N	297.402	3.174	30	40	CGEB	
O=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@H]4CC[C@@H]3[C@H]2CC1	253523941	IWENCDIEYIQYNE-QEOLJSOUSA-N	260.377	3.099	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\[C@H]2CC=CCC2)c([N+](=O)[O-])c1	5047841	IQJPFYKQYIYVIO-ADVUTCEVSA-N	290.279	3.257	30	40	CGEB	
O=C1c2ccccc2CCC[C@@]12O[C@H]2c1cccnc1	13283810	PHQUEWTVSXWPHM-DLBZAZTESA-N	265.312	3.111	30	40	CGEB	
COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1OC	490673	YUCCNWHJQXNUQE-LZYBPNLTSA-N	298.294	3.026	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@](C)(C#N)C2CC2)c(C)c1	6917029	OMCZLOVSZPYTMU-MRXNPFEDSA-N	288.416	3.204	30	40	CGEB	
CCCCCCCCCCN1COC[C@]1(C)CO	1676770	ITFWHGGLQDTRCD-HNNXBMFYSA-N	257.418	3.168	30	40	CGEB	
CCC(CC)=NNS(=O)(=O)c1cccc2ccccc12	4963253	ZSDWXCLJPHHHIM-UHFFFAOYSA-N	290.388	3.294	30	40	CGEB	
Cc1cc(/N=C/c2ccc(N3CCOCC3)o2)ccc1F	409009272	CRYPTQHLSBSRLU-WOJGMQOQSA-N	288.322	3.314	30	40	CGEB	
Cc1c(Cl)cccc1N/C(S)=N/CCCN(C)C	8685167	UNIIMKOHYOBZPK-UHFFFAOYSA-N	285.844	3.298	30	40	CGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sccc1C#N	9217347	GIEPYAZKRCFPTJ-VIFPVBQESA-N	290.319	3.165	30	40	CGEB	
CCCN(CC#Cc1cc(OC)ccc1OC)CCC	95632977	VALXSXYAEBFPSG-UHFFFAOYSA-N	275.392	3.177	30	40	CGEB	
O[C@@H](c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F	95803116	FZRPBDCOKQKDAF-ZETCQYMHSA-N	262.124	3.440	30	40	CGEB	
Cc1ccc(S(=O)(=O)/N=C(/Cl)c2ccccc2)cc1	3123522	XMQBWYHUGRWJAT-JQIJEIRASA-N	293.775	3.369	30	40	CGEB	
COc1cc(C(=O)/C=C\c2ccccc2O)ccc1O	17147694	OXGAITGZSZZRGR-VURMDHGXSA-N	270.284	3.003	30	40	CGEB	
N/N=C(/C(=O)c1ccc2ccccc2c1)c1ccccc1	4701199	MBYNTDKQSPVDFK-LVZFUZTISA-N	274.323	3.386	30	40	CGEB	
Cc1oc(C)c(C(=O)[C@@H](C#N)c2ccccn2)c1C	41481972	JHGUOHNDNNVGIY-LBPRGKRZSA-N	254.289	3.090	30	40	CGEB	
CCOc1cccc(C/N=C/c2cccc(OC)c2O)c1	44010706	JBVWLVIMZUNLEY-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
CSc1n[nH]c(/N=C(O)/C=C/c2cccc(C)c2)n1	62581544	LKJGVIHQKJCTCM-VOTSOKGWSA-N	274.349	3.136	30	40	CGEB	
N#Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1	12990179	ADWGPFGCVUIOJI-UHFFFAOYSA-N	295.273	3.326	30	40	CGEB	
CCc1cc(S)n2c(nc3ccccc32)c1C#N	13142076	FERMFVPFPADLNZ-UHFFFAOYSA-N	253.330	3.210	30	40	CGEB	
COCCCNc1oc(/C=C/c2ccccc2)nc1C#N	5278185	FZMYIFZPRCROKS-CMDGGOBGSA-N	283.331	3.165	30	40	CGEB	
CCc1nn(C)cc1CN(CC#N)C1CCCCCC1	95986783	HQVIOSXQKFLYLS-UHFFFAOYSA-N	274.412	3.031	30	40	CGEB	
C=CCNC(=O)[C@@H](C)S[C@@H](C)c1ccc(F)cc1	74313664	RIJLVOAOUNLBCS-WDEREUQCSA-N	267.369	3.311	30	40	CGEB	
Cc1ccccc1/N=C\c1cccc(OCC(=O)O)c1	409200054	GBPAFMAHZZFWBI-YVLHZVERSA-N	269.300	3.209	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)[C@@H]1C[C@H]1c1ccco1	78665215	ORWIWLYVBGEXPG-CHWSQXEVSA-N	297.358	3.450	30	40	CGEB	
C=C(CCCCOCOCCOC)[Si](C)(C)C	195760017	VQEKUJXOHKJWKG-UHFFFAOYSA-N	260.450	3.227	30	40	CGEB	
O=C(Nc1ccccc1)O[C@H]1CCC[C@@H]2O[C@H]2CC1	45069854	SKHHCPZGPIPYKW-IHRRRGAJSA-N	261.321	3.335	30	40	CGEB	
CC1(C)OB(c2cc(F)c(F)c(C(F)F)c2)OC1(C)C	669370216	AYTHTYPWNPAIIU-UHFFFAOYSA-N	290.065	3.202	30	40	CGEB	
C#CCN(C(=O)Nc1nc(C)c(C)o1)C1CCCCC1	49444459	OHKVFDHDMHAACX-UHFFFAOYSA-N	275.352	3.091	30	40	CGEB	
N#Cc1ccccc1Oc1ccc(C(N)=O)cc1Cl	90071275	SJCXHUCLGYVZON-UHFFFAOYSA-N	272.691	3.103	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1	8195781	ARKLMCACPKPWCN-LBPRGKRZSA-N	250.301	3.049	30	40	CGEB	
COC(=O)c1ccc(C(=O)/C=C/c2ccccc2)cc1	13827292	MPSOVVHNSBGEJP-KPKJPENVSA-N	266.296	3.369	30	40	CGEB	
CN(Cc1ccccc1C#N)[C@H](CCO)c1ccccc1	76089689	KDIUIEDTLYHMKV-GOSISDBHSA-N	280.371	3.114	30	40	CGEB	
CC(C)(C)c1ccccc1NC(=O)CSCC#N	47902701	WMYLPPCYCMTWNU-UHFFFAOYSA-N	262.378	3.179	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1/N=C\c1cccs1	104192252	NTIVAZUGQSJGPH-JYRVWZFOSA-N	262.290	3.416	30	40	CGEB	
Cc1nn(C)cc1/C=C/C(=O)c1ccc(Cl)s1	16991154	JBOGVBOQOUTCBR-ONEGZZNKSA-N	266.753	3.340	30	40	CGEB	
Cc1csc(-c2cccc(C(=O)NC3(C#N)CCC3)c2)n1	96416937	KOONQNLLAYAIRE-UHFFFAOYSA-N	297.383	3.295	30	40	CGEB	
C/N=C(/NCC1(c2ccccc2)CC1)NC1CCCCC1	72271899	POUHCJGSUIQJBE-UHFFFAOYSA-N	285.435	3.216	30	40	CGEB	
CC(C)Oc1cncc(C(=O)Nc2ccc(F)c(C#N)c2)c1	95421137	FAFCXDDLTYHHNG-UHFFFAOYSA-N	299.305	3.132	30	40	CGEB	
COc1cccc(CN(C)c2oc(C(C)(C)C)nc2C#N)c1	72427637	YNMDCPBORFBZJN-UHFFFAOYSA-N	299.374	3.489	30	40	CGEB	
C=CCCO[C@H](C)C(=O)Nc1nc(-c2ccc[nH]2)cs1	49341099	DOVIGQOHMJKRKB-SNVBAGLBSA-N	291.376	3.058	30	40	CGEB	
O=C(Nc1cccc(Cl)c1)O/N=C/c1cccnc1	1572822	DUUXBQIXJMSRNN-CXUHLZMHSA-N	275.695	3.318	30	40	CGEB	
CCN(CC(=O)Nc1ccccc1C#N)c1ccccc1	19846888	KWUUZHJBPBWODW-UHFFFAOYSA-N	279.343	3.023	30	40	CGEB	
CC(C)=CC(=O)c1ccc(OCCN2CCCC2)cc1	575359207	VACDPZGHFRNXAO-UHFFFAOYSA-N	273.376	3.310	30	40	CGEB	
C=C(C)CSc1nnc(-c2ccccc2OC)n1C	40456925	WJQXEOOGJPQQNL-UHFFFAOYSA-N	275.377	3.159	30	40	CGEB	
CCOC(=O)[C@@](C#N)(Cc1ccccc1)c1ccccc1	2046738	UDIKPPVESRAWRB-GOSISDBHSA-N	279.339	3.254	30	40	CGEB	
N#Cc1nccnc1Oc1ccc(Cl)cc1Cl	1383025	XWJLZVHYIITGHS-UHFFFAOYSA-N	266.087	3.447	30	40	CGEB	
C[C@@H](NCc1ccc(N(C)CCC#N)cc1)c1cccnc1	25365380	OISRLWJOMWKKOP-OAHLLOKOSA-N	294.402	3.282	30	40	CGEB	
C[C@@]1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl	3289814	DXSSDSVZJUAMGC-LBPRGKRZSA-N	284.142	3.185	30	40	CGEB	
CCOc1ccc2oc(C(=O)O[C@H](C)C#N)c(C)c2c1	7205537	WRJFXQUDSJVEPE-SECBINFHSA-N	273.288	3.209	30	40	CGEB	
N#Cc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1	96931933	PVQJARRUBVZBCF-MDWZMJQESA-N	261.280	3.086	30	40	CGEB	
Cc1ocnc1CNc1cc(C#N)ccc1C(F)(F)F	97163645	HJFQTTRFPKGQRL-UHFFFAOYSA-N	281.237	3.486	30	40	CGEB	
COC(=O)c1ccc(N/C=C2\CCC[C@@H](C)C2=O)cc1	409177938	FIMMPWFWERWWGK-BVRAVYJCSA-N	273.332	3.158	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CCCC1	44766146	UGNWJIUAYVSSDI-UHFFFAOYSA-N	292.722	3.061	30	40	CGEB	
N#Cc1ccc(NCc2ccccc2CN2CCCC2)cn1	195535261	YOWRKCMHOBAUTA-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
O=C(O)/C=C/c1ccc(C#Cc2ccccc2)s1	44201126	RNYMMTQPUCUCAW-ZHACJKMWSA-N	254.310	3.246	30	40	CGEB	
C=CCOc1c(C(=O)OC)sc(SC)c1Cl	96510993	IGZZLUAIYJJDHV-UHFFFAOYSA-N	278.782	3.475	30	40	CGEB	
CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1CCCC2=O	5718750	KKUHWJUFTNKBKL-AWEZNQCLSA-N	290.750	3.043	30	40	CGEB	
COc1ccc(Cl)cc1C(=O)Nc1ccccc1C#N	30825	BJIZXKTWBJDXSG-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
N#Cc1ccc(CSCC(=O)N2CCCCCC2)cc1	40460244	NJHXBLMELGZQLX-UHFFFAOYSA-N	288.416	3.194	30	40	CGEB	
Cc1csc(SCC(=O)Nc2sccc2C#N)n1	2625670	PKGPVTOMEBHOTG-UHFFFAOYSA-N	295.414	3.116	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccnc2)cc1	32779420	RNTHETCJKFXZDS-MRXNPFEDSA-N	292.342	3.322	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(C)nc3onc(C)c23)c1	84083220	ZLFXZYKMDICQSP-UHFFFAOYSA-N	291.310	3.073	30	40	CGEB	
C=CCNc1oc(COc2ccccc2C)nc1C#N	1805365	LSIDLZATTQHLLE-UHFFFAOYSA-N	269.304	3.032	30	40	CGEB	
O/C(=N\c1nnc2ccccn12)C(F)(F)c1ccccc1	44500737	BDIANRNSBDBFFZ-UHFFFAOYSA-N	288.257	3.109	30	40	CGEB	
C=CCOc1ccccc1[C@H]1NC(=O)c2ccccc2N1	12554475	YTRSIIQTQKIHSD-MRXNPFEDSA-N	280.327	3.106	30	40	CGEB	
CCOc1cc(CN(C)CCC#N)ccc1OC(F)F	44914275	LXBHUJKCZDDBNE-UHFFFAOYSA-N	284.306	3.032	30	40	CGEB	
Cc1ccc(-c2ccc(C(=O)NCC#N)c(F)c2)cc1	69893582	KQBSFHRWVTUJNR-UHFFFAOYSA-N	268.291	3.055	30	40	CGEB	
C#CCN(C(=O)c1ccc(Cl)nc1)C1CCCCC1	65777812	YTXXREGPGVBCLW-UHFFFAOYSA-N	276.767	3.143	30	40	CGEB	
N#CCC[C@@H](C#N)CN1CC[C@H](c2ccc(F)cc2)C1	84393562	RTPQQKJXIDEDFK-ZFWWWQNUSA-N	271.339	3.059	30	40	CGEB	
C=CCc1cc(C=O)cc(Br)c1OCC	408849187	VNIIBLHAAJVMGS-UHFFFAOYSA-N	269.138	3.389	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OCc1cccnc1	193569001	GDRFQGSWIHOLGP-UHFFFAOYSA-N	274.707	3.194	30	40	CGEB	
C[C@H](C#N)OCCC(F)(F)C(F)(F)C(F)(F)F	1772820796	ZWKJALLESNRGIG-RXMQYKEDSA-N	267.144	3.138	30	40	CGEB	
O=C1C(=C[C@@H]2C[C@@H]3C=C[C@H]2C3)C(=O)c2ccccc21	19074789	YVPCMEYEDBYDCV-WOPDTQHZSA-N	250.297	3.204	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccccc1)c1ccccc1	12582219	YJJVLXCZBGVNSQ-SFQUDFHCSA-N	269.373	3.397	30	40	CGEB	
C=C(C)CSc1nnc(C2CC2)n1Cc1ccco1	40456962	QDTCXOLLBXBGIH-UHFFFAOYSA-N	275.377	3.465	30	40	CGEB	
CCn1c(C)cc(C(=O)CSc2cc(C#N)ccn2)c1C	70017689	VBWXKDCZOPBTFO-UHFFFAOYSA-N	299.399	3.367	30	40	CGEB	
N#C[C@@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1	107331880	OPHDHGKWNITORT-CYDGBPFRSA-N	279.343	3.175	30	40	CGEB	
Cc1cc(C(=O)N(C)[C@@H](C)C#N)c(C)n1-c1ccccc1F	58046128	IKTHLMGOSSBNPP-LBPRGKRZSA-N	299.349	3.217	30	40	CGEB	
CCC[C@@H](C#N)NC(=O)Cc1coc2c(C)c(C)ccc12	58163761	VFUPJDUOHDMKPN-AWEZNQCLSA-N	284.359	3.401	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1cc(F)ccc1O	4279015	YWEVDLQFIWSIDT-SOFGYWHQSA-N	272.275	3.436	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@H](CN2CCCCCC2)C1	69538431	TZZSCSZMOKWKFA-MRXNPFEDSA-N	298.434	3.046	30	40	CGEB	
Cc1ccc(C(=O)N(CCC#N)Cc2ccccn2)cc1C	69696697	UOQPJHSYUMDUSI-UHFFFAOYSA-N	293.370	3.255	30	40	CGEB	
C=CCNc1sc(C(=O)c2cccs2)c(N)c1C#N	4374951	UHWSPCPXBYXHJT-UHFFFAOYSA-N	289.385	3.092	30	40	CGEB	
C=CCNC(=O)N(CCc1ccccc1)Cc1ccncc1	65607779	AXAJMCWDZNMVOT-UHFFFAOYSA-N	295.386	3.022	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)ccc1O	7586592	JXTQZWDOTXWREB-ONNFQVAWSA-N	297.354	3.363	30	40	CGEB	
Cc1cnc(C(=O)Nc2ccccc2SCCC#N)cn1	95953529	VSDAGWXADSBYHJ-UHFFFAOYSA-N	298.371	3.043	30	40	CGEB	
C[C@@H]1c2cc(F)ccc2CCN1CCCSCC#N	74990998	BFVSMHOIAXVIAD-GFCCVEGCSA-N	278.396	3.392	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(C[C@H](C)c2ccccc2)o1	60385728	SRFZDSOJYJEDSH-QWRGUYRKSA-N	273.361	3.420	30	40	CGEB	
Cn1c(SCC(C)(C)CC#N)nc2ccsc2c1=O	521395035	UXRMTKAFOKCHDQ-UHFFFAOYSA-N	293.417	3.027	30	40	CGEB	
COCCn1c(C#N)cc(N)c1Oc1ccccc1Cl	225881467	VWXMETPIWDTUNF-UHFFFAOYSA-N	291.738	3.034	30	40	CGEB	
N#Cc1cccc(CN2CCC(Oc3nccs3)CC2)c1	2086884768	WQAJKHDBKOACLU-UHFFFAOYSA-N	299.399	3.058	30	40	CGEB	
CCc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2	20590334	ZQDZOAZHPCUNBJ-UHFFFAOYSA-N	292.386	3.402	30	40	CGEB	
CC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1	17111718	SVGXLCKBEUXCJJ-FOWTUZBSSA-N	286.352	3.090	30	40	CGEB	
CCO/N=C(/C(=O)Cc1ccccc1)c1ccccc1	2048323	CKAQXXXBPAYXGT-ISLYRVAYSA-N	267.328	3.239	30	40	CGEB	
CS/C(=N\Cc1ccco1)N1C[C@H](C)C[C@@H](C)C1	32937389	MLNAIGBVMQKLCU-LFPJIICWSA-N	266.410	3.477	30	40	CGEB	in-vitro
Cc1cccc(/C=N/NC(=S)Nc2ccccc2)c1	525234	AATSHOMZWYTHHP-LFIBNONCSA-N	269.373	3.316	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2C[C@H]3CC[C@H](C2)S3)cc1	100968975	BSTBZKUOKRBCSE-CHWSQXEVSA-N	298.429	3.127	30	40	CGEB	
C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C	3017391	WHSWXENYXJYIPH-QROSGCPLSA-N	287.281	3.117	30	40	CGEB	
COc1ccc(C(=O)/C=C/S/C(=N/C#N)SC)cc1	100662010	VFJOWVMRXRBZPA-QOEFFGCWSA-N	292.385	3.325	30	40	CGEB	
COc1ccc([C@H]2CCCN2C[C@H](C#N)CCC#N)cc1	25227511	KAVMDBDEUVUQQM-WMLDXEAASA-N	283.375	3.276	30	40	CGEB	
C=C1C[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1	104680448	SOTSFXDDUMIQCC-UWVGGRQHSA-N	296.153	3.449	30	40	CGEB	
C=CCOc1ccccc1CNc1ccc(C#N)cn1	78882603	PUFMMAYSXKARSO-UHFFFAOYSA-N	265.316	3.130	30	40	CGEB	
Cc1ccccc1CSCC(=O)N[C@@](C)(C#N)C(C)C	3552733	SIJSJKDXUCOFAY-INIZCTEOSA-N	290.432	3.283	30	40	CGEB	
COc1cc(/N=C2/NCCS2)c(Cl)cc1Cl	5701940	YMDPWWUASPVOBV-UHFFFAOYSA-N	277.176	3.326	30	40	CGEB	
COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1F	7073917	ATSFKOKJIOOEGC-LLVKDONJSA-N	298.317	3.197	30	40	CGEB	
Cc1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1C	409007345	NYSQMMJXGFUMBX-UKWGHVSLSA-N	293.374	3.185	30	40	CGEB	
COCCn1c(C#N)cc(N)c1Sc1ccc(C)cc1	225888619	VAVDUIFMHXMLFJ-UHFFFAOYSA-N	287.388	3.048	30	40	CGEB	
C=CCNC(=O)[C@H](CC)Oc1ccc2ccccc2c1	44849832	FVUXLMWPXWWMDG-INIZCTEOSA-N	269.344	3.299	30	40	CGEB	
C=CCN(C)C(=O)NCc1ccccc1OC(C)(C)C	195570677	GMEATUFNLVQUPG-UHFFFAOYSA-N	276.380	3.191	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3cccc(F)c3)O[C@@H]2C1	252479418	BEPWMDUCKQYRON-CZUORRHYSA-N	293.338	3.061	30	40	CGEB	
OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F	100424620	LHMFPLLMFQGGMV-UHFFFAOYSA-N	286.040	3.040	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc(O)c(OC)c2)c(O)c1	18056434	AMHYSXKOEOULFV-LICLKQGHSA-N	287.315	3.256	30	40	CGEB	
CN(/C=N/c1ccc(C(=O)O)cc1)c1ccccc1	2540050	XHISAOSCQLEAFC-LFIBNONCSA-N	254.289	3.181	30	40	CGEB	
C=CCCC(=O)NC[C@@H](OC)c1cc2ccccc2o1	618256153	OIEJXHMSYUUECQ-OAHLLOKOSA-N	273.332	3.203	30	40	CGEB	
CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl	94715	TUEHERATLYAELX-UXBLZVDNSA-N	265.696	3.055	30	40	CGEB	
CC(C)CCNC=C1C(=O)CC(c2ccccc2)CC1=O	100307364	JFPHQGQBAXZMRK-UHFFFAOYSA-N	285.387	3.222	30	40	CGEB	
C=C(C)CN(CC)Cn1nc(C(C)(C)C)[nH]c1=S	29219348	BGKHPQIJSGXBSB-UHFFFAOYSA-N	268.430	3.094	30	40	CGEB	
CSCc1cccc(NC(=O)N(CCC#N)C2CC2)c1	76069481	ZSODDQJEIQQMGC-UHFFFAOYSA-N	289.404	3.460	30	40	CGEB	
Cc1cc(CSc2nc(C)cc(C)c2C#N)on1	24419578	IQOKBPYVDGEELN-UHFFFAOYSA-N	259.334	3.159	30	40	CGEB	
C(=N\[C@H]1CCCC[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1	104227920	WTLWSXYTKRRXRH-GTSHGVCPSA-N	268.364	3.192	30	40	CGEB	
Cc1ccc2[nH]c([C@H]3CCCN([C@H](C)CC#N)C3)nc2c1	108461450	HMFAPOWGFKHVKF-KGLIPLIRSA-N	282.391	3.353	30	40	CGEB	
C=CCn1c([C@H](C)NC(=O)C(C)(C)C)nc2ccccc21	2460882	KSKSELBSLVFFQA-LBPRGKRZSA-N	285.391	3.446	30	40	CGEB	
C[C@@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)[C@@H]1C	5504738	KZKBIQPJGJENQH-JMSVASOKSA-N	256.349	3.113	30	40	CGEB	
C=CCSc1nnc(C)n1-c1ccc(CC)cc1	409109125	YCRJXIKRLNWEMD-UHFFFAOYSA-N	259.378	3.416	30	40	CGEB	
N#CC1(NC(=O)c2cc3ccccc3[nH]2)CCCCC1	71815528	IVEHDPINOTZSDE-UHFFFAOYSA-N	267.332	3.124	30	40	CGEB	
CNc1ccc(/C=C2/Cc3ccccc3C2=O)cc1[N+](=O)[O-]	96766579	OCQGYNPKRUUSFB-JYRVWZFOSA-N	294.310	3.459	30	40	CGEB	
N#CCC(=O)c1cc2cc(Br)ccc2o1	32911370	NQWCBYYXSVRBQC-UHFFFAOYSA-N	264.078	3.292	30	40	CGEB	
C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O	79016841	UIXRDZUPPXINBQ-ZDUSSCGKSA-N	283.368	3.245	30	40	CGEB	
C=CCC[C@H](C)Nc1cccc(N2CCCNC2=O)c1	195561797	XCHWVCGYIFJFRV-ZDUSSCGKSA-N	273.380	3.373	30	40	CGEB	
O=S(=O)(/N=C(\O)CC1=CCCCC1)c1cccc(F)c1	96442702	MPNVKHKETBWGJA-UHFFFAOYSA-N	297.351	3.361	30	40	CGEB	
C/C=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F	1565661344	GIGZGHDPKVEBIQ-NSCUHMNNSA-N	282.155	3.329	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2ccc(F)cc12	664577352	RDPVJHXIKIYLSE-BETUJISGSA-N	269.323	3.456	30	40	CGEB	
N#Cc1cc([C@@H](O)c2cc(F)cc(F)c2)ccc1F	204770873	NANZQXOSXCEWIU-CQSZACIVSA-N	263.218	3.057	30	40	CGEB	
CO[C@@]1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	223409980	RNPYPGGACUCIKV-AWEZNQCLSA-N	252.163	3.133	30	40	CGEB	
C=CCC(C(=O)OCC)(C(=O)OCC)C1=CCCCC1	5084742	ODXKXOQBFFMKLZ-UHFFFAOYSA-N	280.364	3.176	30	40	CGEB	
O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccco1	12650627	IZIGLOFIUDJYTA-KNTRCKAVSA-N	292.294	3.284	30	40	CGEB	
COc1cc(/N=C/c2ccccc2)ccc1NC(C)=O	17917830	RPMQZHBCNXOETB-GZTJUZNOSA-N	268.316	3.404	30	40	CGEB	
C=CCN(CC=C)C(=O)CSCc1ccccc1	6303568	LTOGJZVADOJQJN-UHFFFAOYSA-N	261.390	3.120	30	40	CGEB	
N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N	20289088	XLCPNRLDDFGYOX-UHFFFAOYSA-N	278.340	3.326	30	40	CGEB	
N#Cc1cccnc1NCc1cccc(OC(F)F)c1	50932256	NFDNGJCEUFONFI-UHFFFAOYSA-N	275.258	3.167	30	40	CGEB	
CCOc1ccc(C(=O)COc2ccc(C#N)cc2)cc1	2640823	AEOSZPMZKSOCOG-UHFFFAOYSA-N	281.311	3.219	30	40	CGEB	
N#Cc1ccc[n+](Cc2c(Cl)cccc2Cl)c1	1557887	DGSOFYLQWGBNOZ-UHFFFAOYSA-N	264.135	3.201	30	40	CGEB	
c1csc(C/N=C2/SC[C@@H]3CCCCN23)c1	102220703	DOTLZQHKZGKFNC-ZFEMDRMUSA-N	252.408	3.205	30	40	CGEB	
Cc1ccc(/C=C/C(=O)NCC#Cc2ccccc2)s1	42062198	LMBGVXJUWGFXRF-VAWYXSNFSA-N	281.380	3.238	30	40	CGEB	
CO/N=C(\C)c1sc2nc3ccccc3n2c1C	1394356	BGYOWNOZQPVVRD-OVCLIPMQSA-N	259.334	3.228	30	40	CGEB	
COc1ccc(COC(=O)c2cccc(C#N)c2)cc1F	3518570	LHGRZDZOOSWDJT-UHFFFAOYSA-N	285.274	3.063	30	40	CGEB	
N#CCCN(CCC#N)C(=O)c1cc(Cl)ccc1Cl	4704400	XGJUFQGFDMWMTE-UHFFFAOYSA-N	296.157	3.263	30	40	CGEB	
COc1ccc(C)cc1NC(=O)C1(C#N)CCCC1	7334487	ASORDCUXEABIAF-UHFFFAOYSA-N	258.321	3.026	30	40	CGEB	
CCc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1	72331611	XRPPVAWOCLTCPD-UHFFFAOYSA-N	264.328	3.051	30	40	CGEB	
CN(OCc1ccccc1)C(=O)Nc1cccc(C#N)c1	95455393	UHFUBUJOAZEZBH-UHFFFAOYSA-N	281.315	3.154	30	40	CGEB	
Cc1cc(N2CCCCC2)nc(N2CCCCC2)c1C#N	31769717	CNDGONGSRBEYOR-UHFFFAOYSA-N	284.407	3.242	30	40	CGEB	
C[C@H]1c2ccsc2CCN1c1ccc(C#N)cn1	49957139	LYMQRMYHHQTWRI-JTQLQIEISA-N	255.346	3.138	30	40	CGEB	
N#CC1(NC(=O)CCc2c[nH]c3ccccc23)CCCC1	61171645	MDNDVPPICTYSEW-UHFFFAOYSA-N	281.359	3.053	30	40	CGEB	
C[C@@]1(C(O)=Nc2ncc(-c3ccccc3)cn2)CCOC1	330124890	LQGUDMHSCZWGTM-MRXNPFEDSA-N	283.331	3.158	30	40	CGEB	
FC(F)(F)C(C[C@H]1CO1)(C(F)(F)F)C(F)(F)F	95681944	AYTYEHSXMRNMKA-VKHMYHEASA-N	276.098	3.449	30	40	CGEB	
CNCCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C	5761473	WLOBUUJURNEQCL-KRWDZBQOSA-N	290.407	3.121	30	40	CGEB	endogenous,world
C[C@@H](C/N=C/c1ccccc1O)/N=C\c1ccccc1O	18067717	RURPJGZXBHYNEM-YLOWETEESA-N	282.343	3.024	30	40	CGEB	
CCOC(=O)/C(C)=C\[C@H]1C(C)=CC(=O)CC1(C)C	5328563	UZGNZLLJDNCQTR-ZWXCPPHNSA-N	250.338	3.057	30	40	CGEB	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C	5482831	YTIVRKCIJALBEN-NSHDSACASA-N	298.386	3.497	30	40	CGEB	
Cc1c(/N=C/c2ccccc2O)cccc1[N+](=O)[O-]	66086	IMYQJWJDMJPBKK-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC(c2ccccc2)CC1	100950396	NLLKQTMVRNKBEZ-YLSXTSSISA-N	284.403	3.495	30	40	CGEB	
COc1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)cc1	2130508	NEYOBEMFVXSEFB-NVNXTCNLSA-N	282.295	3.325	30	40	CGEB	biogenic
COc1cc(/C=N/c2ccccc2)ccc1O[C@H](C)C(=O)O	409017197	FFCARKPXCYMFQR-MBNTZHJCSA-N	299.326	3.298	30	40	CGEB	
COCCOc1nc(-c2ccccc2)c2c(c1C#N)CCC2	13692506	FKJAOIAALDBAKG-UHFFFAOYSA-N	294.354	3.134	30	40	CGEB	
CCSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2	4860220	ANWWFVWBALCTLK-UHFFFAOYSA-N	260.362	3.220	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2cccc(O)c2)c1OC	8322394	VNHDCNXSQATWSW-MDZDMXLPSA-N	284.311	3.306	30	40	CGEB	
N#Cc1ccc(-c2csc(N3CCCC3)n2)cc1	19542495	SGZFXLNRPRSWLU-UHFFFAOYSA-N	255.346	3.282	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2)c1	49875754	LOEOZAJBKQYOLU-XNTDXEJSSA-N	256.261	3.146	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2ccccc2Cl)o1	85346648	XBJNHYMABDVHDF-OVCLIPMQSA-N	263.680	3.497	30	40	CGEB	
C=CCN(C)C(=O)N[C@@H](C)c1cnn(-c2ccccc2)c1C	195571302	PQASFHYJWLPCQT-ZDUSSCGKSA-N	298.390	3.069	30	40	CGEB	
O=C1Nc2c(F)cccc2/C1=N/Nc1ccc(Cl)cc1	223759138	QEKVHMALSICWOZ-UHFFFAOYSA-N	289.697	3.247	30	40	CGEB	
CC[C@H](C)Sc1nc(N)c(C#N)c(Cc2ccccc2)n1	223663953	BPRVMOXWIBTKEI-NSHDSACASA-N	298.415	3.412	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C#N)c1C	223712932	CNUSMQQJBRFPAA-UHFFFAOYSA-N	255.277	3.182	30	40	CGEB	
Cc1ccc(N[C@@H](C)c2ccc(C#N)cc2)cc1C(N)=O	96437045	STNBIQHMUBUTAE-LBPRGKRZSA-N	279.343	3.139	30	40	CGEB	
CCOc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F	95096130	RHYINPGQANGZSS-JOYOIKCWSA-N	276.254	3.104	30	40	CGEB	
O=C(O)/C=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949872	AYHWXFOMIRCWPY-XDSMRRFISA-N	290.081	3.095	30	40	CGEB	
O=C(/C=C/c1ccsc1)c1ccc2c(c1)OCCO2	6342314	WZYCYRGFRHQQDQ-HNQUOIGGSA-N	272.325	3.415	30	40	CGEB	
C[C@@]1(C#N)CC/C(=C/c2ccc3c(c2)OCO3)C(=O)C1	1729328	UNNIWUDTQSWRDT-NCALTVRCSA-N	269.300	3.082	30	40	CGEB	
N#Cc1c(F)cccc1C(=O)C(F)(F)C(F)(F)F	575243212	UKUWQAOGVQEUTD-UHFFFAOYSA-N	267.128	3.078	30	40	CGEB	
N#Cc1cccc(CN2CCC[C@@H](C(F)(F)F)C2)c1	40460427	WVLVYQZNLHIBFQ-CYBMUJFWSA-N	268.282	3.333	30	40	CGEB	
COc1ccccc1C(=O)/C=C1\C(=O)Nc2ccc(F)cc21	32646557	LJMMXYNDSCMPJU-LCYFTJDESA-N	297.285	3.053	30	40	CGEB	
N#Cc1cc(Oc2ccc(F)cc2)c([N+](=O)[O-])cc1C#N	2762305	QIRPULSEMPZUKS-UHFFFAOYSA-N	283.218	3.270	30	40	CGEB	
N#Cc1cccc(CNc2ncnc3cccc(F)c23)c1	54058558	POYKIKTXDJNZMM-UHFFFAOYSA-N	278.290	3.253	30	40	CGEB	
CCOc1cc(/C=N\O)ccc1OCc1ccccc1	101618701	TVVQTPSJGOWDKY-BOPFTXTBSA-N	271.316	3.472	30	40	CGEB	
N#Cc1cccnc1NC[C@H]1CCCc2ccccc21	12900265	ULSYQJKPPCKNIN-OAHLLOKOSA-N	263.344	3.485	30	40	CGEB	
N#Cc1c(COC(=O)c2ccc(F)cc2)cn2ccccc12	14857932	DEYDTJDYUDLISH-UHFFFAOYSA-N	294.285	3.307	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccc(C(C)=O)cc1)OCO2	409067170	OBGZQBCWJPERDI-NVMNQCDNSA-N	297.310	3.377	30	40	CGEB	
C=CCCC(=O)N1CCC[C@@H]1c1ccccc1OC	68804202	RCDUJWUDQDGUKF-CQSZACIVSA-N	259.349	3.325	30	40	CGEB	
CCc1n[nH]c(=S)n1/N=C1\CCCc2ccccc21	8189316	JGHVNRWJMFGOKB-SFQUDFHCSA-N	272.377	3.092	30	40	CGEB	
C/C(=N\O)c1cccc(NC(=O)c2ccccc2)c1	19426702	OQRLONBSUPFJKF-GZTJUZNOSA-N	254.289	3.137	30	40	CGEB	
N#Cc1cc(N)ccc1NCCc1c[nH]c2ccccc12	20135021	JKTDFJSKDDBFFW-UHFFFAOYSA-N	276.343	3.276	30	40	CGEB	
C=CCN1C(=O)N/C(=C/c2ccc(Cl)c(Cl)c2)C1=O	409144537	FYXHWPHMCMIXBX-YRNVUSSQSA-N	297.141	3.072	30	40	CGEB	
C=CCOC(=O)c1ccc(-n2cccc2)cc1Cl	226244839	HMBJYMJDXKGSSL-UHFFFAOYSA-N	261.708	3.474	30	40	CGEB	
CCC(C)(C)NC(=S)Nc1ccc(CC#N)cc1	225644146	WMJAJPBOPBHCBF-UHFFFAOYSA-N	261.394	3.228	30	40	CGEB	
CC(C)c1nc(Cl)c(Br)cc1C#N	96510629	PAFGSCFRLSDRKW-UHFFFAOYSA-N	259.534	3.493	30	40	CGEB	
C=CCC[C@@H](O)CN1CCC[C@H]1c1nc2ccccc2n1C	95966279	BIQWFHOJLHJSAJ-PBHICJAKSA-N	299.418	3.037	30	40	CGEB	
Cc1oc(=O)ccc1C(=O)/C=C/C=C(Cl)Cl	115231	KAKLKCWZVWTPQL-NSCUHMNNSA-N	259.088	3.006	30	40	CGEB	
Cc1nc2ccccc2nc1COc1ccc(/C=N/O)cc1	16265297	DZNNTDNKMWCHOM-VCHYOVAHSA-N	293.326	3.325	30	40	CGEB	
Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1	19593998	AIGYFVPRVIBIBS-UHFFFAOYSA-N	265.238	3.324	30	40	CGEB	
Cc1ccc(C(=O)C2CCN(CCC#N)CC2)c(C)c1	26638685	CRHZZCADLVSEBP-UHFFFAOYSA-N	270.376	3.112	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc(Cl)cc2)c1	485150	QOTGZXUXUMCTCN-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
C#CCN(C(=O)Nc1ccccc1)c1ccccc1	1020604	GCQCAGBKTZBKIS-UHFFFAOYSA-N	250.301	3.358	30	40	CGEB	
Cc1c(C)c(C)c(C(=O)C[n+]2ccccc2)c(C)c1C	1720675	GKFGUJMUXLSQTQ-UHFFFAOYSA-N	268.380	3.399	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\NC(=O)c1ccccc1	100364465	CCVJNEICICWCDO-PDZYSZRQSA-N	283.371	3.326	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)C(C)(C)c1ccccc1	25118959	OFIUFYSMUNXVJS-UHFFFAOYSA-N	292.382	3.494	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1	3277424	ANKWRWPTZIYQHN-VYBPFTPOSA-N	273.380	3.242	30	40	CGEB	
CCOC(=O)c1ccc(N/C=C\C(=O)C(C)(C)C)cc1	104917694	ATZAIINDMGRDPW-KHPPLWFESA-N	275.348	3.404	30	40	CGEB	
Oc1ccc(/C=N\c2cccc3cccnc23)c(O)c1	104955847	RCLGTHAEYIXCGV-ZDLGFXPLSA-N	264.284	3.397	30	40	CGEB	
C=CCNc1nc(C)c(C(=O)Nc2ccccc2)s1	3591857	UQLCGRXNZDSWDK-UHFFFAOYSA-N	273.361	3.302	30	40	CGEB	
COc1cccc(CON=C2CCSCC2)c1	4106883	OZSIUTGVFBNKOS-UHFFFAOYSA-N	251.351	3.095	30	40	CGEB	
N#CCSc1nnc(Cc2c(F)cccc2Cl)o1	66257781	LHCCSDFGBSDTCV-UHFFFAOYSA-N	283.715	3.069	30	40	CGEB	
CCOc1ccc2oc(C(=O)O[C@@H](C)C#N)c(C)c2c1	7205536	WRJFXQUDSJVEPE-VIFPVBQESA-N	273.288	3.209	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1ccsc1)CO2	96993449	LUNUTCIMJRRJLC-WDZFZDKYSA-N	272.325	3.415	30	40	CGEB	
CCCC/N=C(/NCc1ccccc1)N1CCCC1	72271877	VJJFMYZVLZNYBP-UHFFFAOYSA-N	259.397	3.028	30	40	CGEB	
N#CC1(c2ccccc2)CCN(Cc2ccccn2)CC1	38638753	CZRXGSPRVICIPP-UHFFFAOYSA-N	277.371	3.139	30	40	CGEB	
CCCSc1nc(N)c(C#N)c(Cc2ccccc2)n1	223663731	ITGCWOKIGVXNNU-UHFFFAOYSA-N	284.388	3.023	30	40	CGEB	
COC(=O)C#C[C@@H](Nc1ccccc1)c1ccccc1	95698961	YUHRCZGUPFIXET-MRXNPFEDSA-N	265.312	3.016	30	40	CGEB	
CC(=O)/C=C(/C)Nc1ccc(Br)cc1	16102019	KYJFBKPPRYRZLS-FPLPWBNLSA-N	254.127	3.354	30	40	CGEB	
COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1	2049243842	RTCVAWRRHHSOCC-UHFFFAOYSA-N	254.285	3.297	30	40	CGEB	
O=C1/C(=N\Nc2cccc([N+](=O)[O-])c2)Sc2ccccc21	5770851	KGASSPDPTYAZJA-JQIJEIRASA-N	299.311	3.309	30	40	CGEB	
O=C1Oc2ccccc2N/C1=C/C(=O)c1ccc(Cl)cc1	100395413	XARBPNLWLGOIKZ-UKTHLTGXSA-N	299.713	3.438	30	40	CGEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1	8653402	DZDATXSRPCXDQF-UHFFFAOYSA-N	276.295	3.482	30	40	CGEB	
CC[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O	100366828	FNLMDINMPUBPBS-DFUMMQRCSA-N	250.338	3.049	30	40	CGEB	
CCCN1C(=O)/C(=N/Nc2ccccc2)c2ccccc21	102433193	XVBKXKBHMPNMLN-KNTRCKAVSA-N	279.343	3.259	30	40	CGEB	
N#CCC1(COC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1	76090962	KFSSTWNQIIOADD-ZIAGYGMSSA-N	273.307	3.166	30	40	CGEB	
C=CC[C@@H]1C(=O)c2ccccc2[C@@]1(O)c1ccccc1	1426138	UULVLFGFNGPQTQ-AEFFLSMTSA-N	264.324	3.311	30	40	CGEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC1CC1	20446626	MEBDRAHQEHLSNE-FPYGCLRLSA-N	269.279	3.430	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1	3456027	FATHZUHUCXCZHM-SNVBAGLBSA-N	287.265	3.487	30	40	CGEB	
Cc1ccc([C@@H]2CN(C[C@@H](C#N)CCC#N)CCO2)c(C)c1	110641105	NTXBLCSQXBFUHU-AEFFLSMTSA-N	297.402	3.120	30	40	CGEB	
N#Cc1ccc(SCc2nnsc2Cl)cc1	69845513	SURNMAWOLVNTCZ-UHFFFAOYSA-N	267.766	3.355	30	40	CGEB	
N#Cc1cccc(/C=C2\N=C(c3ccccc3F)OC2=O)c1	14176108	CYKLYXQQMHMHBI-DHDCSXOGSA-N	292.269	3.042	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)o1	4677162	YNTOJUHGKIADEH-ZHACJKMWSA-N	270.332	3.463	30	40	CGEB	
CCS[C@@H]1CCCC[C@@H]1NCCCSCC#N	97165578	AWLOULFUMKQTHO-QWHCGFSZSA-N	272.483	3.287	30	40	CGEB	
CN(CCC#N)c1ncc(C(F)(F)F)cc1Cl	19834330	DLYWBCAFZNHRMQ-UHFFFAOYSA-N	263.650	3.104	30	40	CGEB	
C=CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1	55095299	LUERPQAHIPSSOR-RTBURBONSA-N	298.430	3.329	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)Cc2cn(C)c3ccccc23)n1	72405225	KJTGTVJORWHNGH-UHFFFAOYSA-N	297.362	3.251	30	40	CGEB	
C#CCOc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1	5826409	OUXDTLCQGRNNIP-KRWDZBQOSA-N	294.379	3.395	30	40	CGEB	
C=CCN1N=C(/C=C/c2ccc(C)cc2)CCC1=O	1387459	OLNUVUWYKHXCQP-CMDGGOBGSA-N	254.333	3.173	30	40	CGEB	
C[C@H]1S/C(=N\c2ccc3ccccc3c2)NC1=O	7276995	COKJMDRVVPJDRR-SECBINFHSA-N	256.330	3.079	30	40	CGEB	
Cc1ccc(CC(=O)Nc2ccccc2C#N)c(C)c1	5268020	UPYXBORAOWZUMA-UHFFFAOYSA-N	264.328	3.356	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@H](Cc1ccccc1)c1ccco1	209093	KMYJGYUGDSWKGF-CABCVRRESA-N	283.327	3.309	30	40	CGEB	
N#CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1	7789463	UOCBIQWLINFMKJ-UHFFFAOYSA-N	295.371	3.377	30	40	CGEB	
CC(=O)N(Cc1ccccc1CC#N)c1ccccc1C#N	1806930	BIWOSENCBJZMBN-UHFFFAOYSA-N	289.338	3.177	30	40	CGEB	
CCCC[C@H]1SC(NN=C2CCCCC2)=NC1=O	4753364	GWBDZYUFBUEDBD-LLVKDONJSA-N	267.398	3.084	30	40	CGEB	
COc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1	2646693	OITYHWWETUWXAW-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
C=CCCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C	76515731	AVLGYZUVGQEUKO-OCCSQVGLSA-N	261.340	3.496	30	40	CGEB	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	967791	KMPWYEUPVWOPIM-TWKYDXJASA-N	294.398	3.165	30	40	CGEB	in-man
Cc1ncc(CN(C)Cc2cn3ccccc3c2C#N)s1	44975986	BGRQESMGUCVEQG-UHFFFAOYSA-N	296.399	3.208	30	40	CGEB	
C=CCOc1cccc(NC(=O)c2cccc(N)c2)c1	178452499	ZWVOQIBMTLVOIZ-UHFFFAOYSA-N	268.316	3.086	30	40	CGEB	
C=CCNC(=S)N1CCCc2cc(OC(F)F)ccc21	63672192	SXABJYOLGVXJFS-UHFFFAOYSA-N	298.358	3.101	30	40	CGEB	
CC(=O)/C=C1/Nc2ccccc2NC(=O)[C@H]1c1ccccc1	68602933	QTLHTHHOCBFPAW-YTBHAWNYSA-N	292.338	3.307	30	40	CGEB	
N#Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	5335527	NZAAIYBEHOAXNB-UHFFFAOYSA-N	284.231	3.118	30	40	CGEB	
CCCc1c(C)c(C#N)c2nc3ccccc3n2c1O	5904206	OHYYRCFQIHEYQX-UHFFFAOYSA-N	265.316	3.326	30	40	CGEB	
C=C(C)CSc1nnc(Cc2ccccc2F)o1	67955764	OXQUUEAKCYSMEB-UHFFFAOYSA-N	264.325	3.468	30	40	CGEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCCC1	20446568	AHBSLTNCBZYWIX-VMPITWQZSA-N	283.306	3.456	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccncc2)cc1	9221376	HSMGFRCXNHDNDO-FPYGCLRLSA-N	252.317	3.044	30	40	CGEB	
C#CCOc1ccc2cc3ccc(OCC#C)cc3nc2c1	3843474	GNGHVJQJAFQXDR-UHFFFAOYSA-N	287.318	3.412	30	40	CGEB	biogenic
Cc1c(N2CCc3ccccc3C2)cc(C#N)cc1[N+](=O)[O-]	42109307	JTLWSFXULUQLPQ-UHFFFAOYSA-N	293.326	3.338	30	40	CGEB	
CC1=C(C(=O)c2ccc(C)cc2C)SC2=NCCN21	41104964	REZVTPBZUFGFSB-UHFFFAOYSA-N	272.373	3.136	30	40	CGEB	
CCCOc1ccc(Cl)cc1C(=O)NC[C@H](C)C#N	96454329	LATHTQBYXWIYIV-SNVBAGLBSA-N	280.755	3.018	30	40	CGEB	
N#CCCn1ccnc1-c1cccc(Br)c1	95962315	CYNOOYMZGRCPSE-UHFFFAOYSA-N	276.137	3.226	30	40	CGEB	
C=CCNC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C1CC1	69698884	CCBSGIUYNZYMSP-ZDUSSCGKSA-N	288.391	3.191	30	40	CGEB	
CC(C)(C(=O)Nc1cccc(C#N)c1)c1ccccc1	7265513	KNZUDVQJWKPBGP-UHFFFAOYSA-N	264.328	3.475	30	40	CGEB	
C=CCC/C(CC)=N/NS(=O)(=O)c1ccc(C)cc1	16932876	VMEOTDURXKMBGN-FYWRMAATSA-N	280.393	3.006	30	40	CGEB	
CC(=O)C1=C(NCCc2ccccc2)CC(C)(C)CC1=O	101405739	INUPEZWIWFCWRH-UHFFFAOYSA-N	285.387	3.051	30	40	CGEB	
CC(=O)C(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)=O	292358	JSNGUAVHKWBXCG-UHFFFAOYSA-N	299.282	3.416	30	40	CGEB	
C=C1N2CCC(CC2)[C@@]1(OC(=O)CC)c1ccccc1	1688590	UKKZHXCNPLJCHP-KRWDZBQOSA-N	271.360	3.074	30	40	CGEB	
CC1(C)CN([C@H](C#N)c2ccc(Cl)cc2)CCO1	57218630	PKFNACDCOLCOPK-CYBMUJFWSA-N	264.756	3.015	30	40	CGEB	in-vitro
CCOc1ccc(C(=O)OCc2ccccc2C#N)cc1	3350700	WGVBTQCCJVMWFC-UHFFFAOYSA-N	281.311	3.314	30	40	CGEB	
CN(C)c1ccnc(Nc2ccc(Cl)cc2)c1C#N	36383282	PDKFXPBZUFDOGK-UHFFFAOYSA-N	272.739	3.416	30	40	CGEB	
Cc1cccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C	28744077	WMQKIPMSYXDYFH-RHSMWYFYSA-N	287.407	3.158	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2nncc3ccccc23)cc1	5119698	NGPIFBUOEAGNCR-XDHOZWIPSA-N	292.342	3.475	30	40	CGEB	
COCc1ccc(C(=O)N[C@@H](C#N)c2ccccc2C)cc1	66406482	RMMMHRZOTNGZJD-KRWDZBQOSA-N	294.354	3.136	30	40	CGEB	
Cc1nc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c(C)s1	97145351	GDKPEYVONZMIRD-UHFFFAOYSA-N	288.332	3.152	30	40	CGEB	
N#C[C@@H](C(=O)C(F)(F)F)c1cccc(Br)c1	36765691	IDDWLPXEODFYCK-MRVPVSSYSA-N	292.054	3.188	30	40	CGEB	
COc1ccc(C#Cc2ccccc2C(C)=O)cc1	221352597	NBFHIBZAVAUKOQ-UHFFFAOYSA-N	250.297	3.298	30	40	CGEB	
N#CC1(c2ccccc2C(F)(F)F)CCOCC1	85652894	IHVXIDFJCFJAPR-UHFFFAOYSA-N	255.239	3.277	30	40	CGEB	
CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1C	96193629	USKREZLBEGQETD-XFFZJAGNSA-N	265.696	3.055	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(OC)cc1OC	620316709	FMKPDLNZHASZDN-BETUJISGSA-N	287.359	3.027	30	40	CGEB	
CC(=O)Nc1ccccc1[C@H](C#N)Cc1ccccc1	5431787	DHPXODGFRICHDQ-HNNXBMFYSA-N	264.328	3.495	30	40	CGEB	
N#Cc1ccc(NC(=O)N(Cc2ccncc2)C2CC2)cc1	12546052	FMNLFUWKRWOWAL-UHFFFAOYSA-N	292.342	3.150	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N\C[C@H]1CCCO1	12360334	YDNZNCPBDSCZFD-GPLLRDDGSA-N	255.317	3.143	30	40	CGEB	
COc1cc(CC#N)c(Br)cc1OC(F)F	40549350	NBBNJCYDDLHSHL-UHFFFAOYSA-N	292.079	3.125	30	40	CGEB	in-vitro
CCc1ccc(C(=O)N(CCC#N)CC2CC2)cc1	69520430	OBFJAKHZXRJKFY-UHFFFAOYSA-N	256.349	3.015	30	40	CGEB	
CN(CC#CC#CCN(C)c1ccccc1)c1ccccc1	1590142	QUMXBNRQBKTMOE-UHFFFAOYSA-N	288.394	3.266	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@@H](c1ccc(C)cc1)c1ccco1	507591	MNIJGUAWMPBPFI-GDBMZVCRSA-N	283.327	3.423	30	40	CGEB	
CN(N/C=C1/Sc2ccccc2C1=O)c1ccccc1	3173690	GWIAMXMKVJXPSS-RVDMUPIBSA-N	282.368	3.457	30	40	CGEB	
C[C@@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(F)cc1	24156436	WKWCRNBJMLLZIZ-CYBMUJFWSA-O	293.406	3.022	30	40	CGEB	
C=CCNC(=O)N(C)Cc1ccccc1N1CCCCC1	25072733	XECGLLBUTFNNKG-UHFFFAOYSA-N	287.407	3.004	30	40	CGEB	
Cc1ccn2cc(CSc3ncccc3C#N)nc2c1	36242370	OEDSPFOPLLSTTR-UHFFFAOYSA-N	280.356	3.202	30	40	CGEB	
CC1(C)CC(=O)C=C(Nc2ccccc2C(=O)NC2CC2)C1	8721341	MTANSQOWTLGAGT-UHFFFAOYSA-N	298.386	3.264	30	40	CGEB	
C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)C(F)(F)F	4187752	VFAMHPYELWVUBV-QWRGUYRKSA-N	259.271	3.227	30	40	CGEB	
O=C(O)/C=C/c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1	4672058	YUSNSIKJEDTMRR-NXFWIZADSA-N	296.282	3.443	30	40	CGEB	
C=CCNC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1	5943375	LFTQVSAWJGKCQG-UHFFFAOYSA-N	297.383	3.218	30	40	CGEB	
C=CCn1c(C)nnc1SCC(=O)c1ccc(C)s1	36395212	JAWURXXJTCZSSB-UHFFFAOYSA-N	293.417	3.117	30	40	CGEB	
C=CCOc1ccc(NC(=S)NC2CCCC2)cc1	225278240	RZRTUSNCWRDZSW-UHFFFAOYSA-N	276.405	3.480	30	40	CGEB	
COc1ccc(N(CCc2ccccc2)C(=O)CC#N)cc1	97097373	PEYMNIAXNNNEFW-UHFFFAOYSA-N	294.354	3.185	30	40	CGEB	
O=C(O)c1cccc(/N=C/c2cc(Cl)ccc2O)c1	498923	MZGRTQSDSPXSJF-LZYBPNLTSA-N	275.691	3.494	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1O	8322715	MQKQVMWZNZCKPA-XBXARRHUSA-N	299.282	3.205	30	40	CGEB	
O=C1C=C([C@@H](O)/C=C/c2ccccc2)C(=O)c2ccccc21	1689030	FSGXAZUBWDLDMW-DVQDXYAYSA-N	290.318	3.066	30	40	CGEB	
O=C1Nc2ccccc2[C@@H]1/N=C(\S)Nc1ccccc1	5593340	GFGQPZHTIUBGDH-ZDUSSCGKSA-N	283.356	3.078	30	40	CGEB	
C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)o1	45952119	LVXCEJJJWFINGV-UHFFFAOYSA-N	292.360	3.422	30	40	CGEB	
N#Cc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1	2661821	POOCBZJTASMEJZ-CMDGGOBGSA-N	293.282	3.118	30	40	CGEB	
O=C(/C=C/Nc1ccc2c(c1)OCO2)c1cccs1	104219761	XUZKALFVNNMUEJ-AATRIKPKSA-N	273.313	3.285	30	40	CGEB	
C#CCN(Cc1ncc(Cl)n1C)[C@@H]1CCc2ccccc21	52845816	OCIPUMSHOOFZCC-OAHLLOKOSA-N	299.805	3.196	30	40	CGEB	
CCc1ccccc1C(=O)N[C@@H](C#N)c1ccc(F)cc1	225496180	BJHFKZYDJKXEBY-INIZCTEOSA-N	282.318	3.383	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)c1	529204	JICIZDMBKWZYFD-ZDUSSCGKSA-N	283.331	3.113	30	40	CGEB	
C=CCn1c(S[C@H](C)C=C)nc2sccc2c1=O	58044719	JOEHCELDQJBUBH-SECBINFHSA-N	278.402	3.311	30	40	CGEB	
Cc1nc(OCc2ccccc2C#N)c2ccccc2n1	3562870	YFEXXTGDKRNQSU-UHFFFAOYSA-N	275.311	3.389	30	40	CGEB	
Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1	5070761	YLUFEGJYBQSZHC-CXUHLZMHSA-N	254.268	3.148	30	40	CGEB	
C[C@@H](C#N)Sc1cc(C(=O)NC2CC2)c2ccccc2n1	17275537	ORSKSHYDODSGOW-JTQLQIEISA-N	297.383	3.131	30	40	CGEB	
COc1ccc(C)cc1N/C=C/C(=O)c1ccco1	409180064	VCFCTLUZCAWCIC-BQYQJAHWSA-N	257.289	3.405	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@H]1O[C@@H]1c1ccccc1	4836835	FDCGKNUONSNXOF-VEUZHWNKSA-N	295.294	3.317	30	40	CGEB	
COC(=O)[C@H](N[C@H](C)c1ccc(C)o1)c1cccc(C#N)c1	97111242	ZHWPGHDNSBKGTH-MLGOLLRUSA-N	298.342	3.025	30	40	CGEB	
CC(C)NC(=O)COc1ccc(/C=N\c2ccccc2)cc1	408800857	PVUTYCXXTJRYGW-UNOMPAQXSA-N	296.370	3.341	30	40	CGEB	
COc1ccc(C(=O)C(C(C)=O)=C(SC)SC)cc1	47385	IAZBXHVSIIVSGR-UHFFFAOYSA-N	296.413	3.405	30	40	CGEB	biogenic
O=c1[nH]c(N/N=C/c2ccccc2Cl)nc2ccccc12	39370610	BVQURSBFJUPUHM-RQZCQDPDSA-N	298.733	3.023	30	40	CGEB	
CCCCN1C(=O)/C(=N\O)c2cc(Cl)cc(Cl)c21	46084866	QIJHFTZVYMOFRW-GDNBJRDFSA-N	287.146	3.318	30	40	CGEB	
Cc1nc2ncnn2c(Oc2cccc(Cl)c2C#N)c1C	95408847	HMBRBAGGXYEVSU-UHFFFAOYSA-N	299.721	3.059	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(OC)ccc1OC	95632942	NEIKGUVTLSQHLW-CXAGYDPISA-N	276.376	3.243	30	40	CGEB	
N#CC1(C(=O)Nc2nc3ccccc3s2)CCCC1	14185600	SXDOKHDTAAWUHO-UHFFFAOYSA-N	271.345	3.319	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1	12815599	JGYJQHSKKZVKDH-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)SC1CCCC1	3363751	CSICWUNUZDNCIM-SMDDNHRTSA-N	268.426	3.105	30	40	CGEB	
CCCCCCCCCCCCCCS(=O)(=O)NN	59608745	YKXNVOJKTFVYTQ-UHFFFAOYSA-N	292.489	3.481	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1c[nH]c2ccc([N+](=O)[O-])cc12	63412405	QHZAZNROWUJBKC-ZZXKWVIFSA-N	293.282	3.367	30	40	CGEB	
Cc1ccsc1/C=N/Nc1nc2ccccc2[nH]1	5070766	LEOSZWSITZSBLA-RIYZIHGNSA-N	256.334	3.379	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1	6641706	GQUJUYRCDKOOAM-NYYWCZLTSA-N	282.295	3.290	30	40	CGEB	
C(=N/C1=NN(c2ccccc2)CC1)\c1cccs1	5947321	YAQYPXJWXBRVCZ-RVDMUPIBSA-N	255.346	3.391	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3	8230908	NBFYJEKMFROBDS-JTQLQIEISA-N	268.316	3.116	30	40	CGEB	
CCSc1oc(-c2ccc(OC)cc2)nc1C#N	72427754	WYPKAYZBLLFKGM-UHFFFAOYSA-N	260.318	3.334	30	40	CGEB	
C=CCNC(=S)N/N=C(/C)c1ccc2ccccc2c1	33722288	HEEFLHCTVGXZPQ-PDGQHHTCSA-N	283.400	3.214	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Oc1cccc(C)c1	225880301	ZRFRRJKHBHHKEP-UHFFFAOYSA-N	285.347	3.079	30	40	CGEB	
CCC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F	1083809127	JMHXVRNRNMPNNH-UHFFFAOYSA-N	270.144	3.163	30	40	CGEB	
N#Cc1ccncc1N1CCC(C#N)(c2ccccc2)CC1	1888904294	IOOAXUKEDMRBFJ-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2ccc(C)cc2)o1	27562494	YZEXFOCKQXUUPK-RQZCQDPDSA-N	266.304	3.334	30	40	CGEB	
CCCCCCCCC[C@]1(C)OC[C@H](COC(N)=O)O1	1633928	OWCAKKIRPJUQFO-DZGCQCFKSA-N	287.400	3.354	30	40	CGEB	in-man
C[C@@H](c1nc(C2CC2)no1)N(C)Cc1cccc(C#N)c1	52580697	FLOBZKDSVONRMV-NSHDSACASA-N	282.347	3.012	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N\OCc1cscn1	4963513	FNXWCFINGRFSCJ-CPSFFCFKSA-N	268.725	3.053	30	40	CGEB	
Cc1cc([C@@H](C#N)C(=O)c2ccc(Cl)cc2)nc(C)n1	41574347	WSAPTOZIMQJYHX-CYBMUJFWSA-N	285.734	3.237	30	40	CGEB	
CCCC(=O)[C@H](C#N)C(=O)c1c(C)[nH]c2ccccc12	103764047	OGVZAMUKLVYTLQ-LBPRGKRZSA-N	268.316	3.168	30	40	CGEB	
Cc1ccc(N/C=C2/C(=O)c3ccccc3N(C)C2=O)cc1	103880593	AUKYHHULBSTGMV-PTNGSMBKSA-N	292.338	3.150	30	40	CGEB	
C=CCN(CC=C)C(=O)Cc1csc(-c2ccco2)n1	43586695	MOTNEKXXKWYLKH-UHFFFAOYSA-N	288.372	3.146	30	40	CGEB	
Cc1noc(C)c1CNc1ccc(C#N)c(Cl)c1	26781936	HEQIRVOPMURJCH-UHFFFAOYSA-N	261.712	3.429	30	40	CGEB	
COc1ccc2c3c(ccc2c1)C(=O)/C(=C\O)CC3	104348277	FWAIOFYCRRENLB-LUAWRHEFSA-N	254.285	3.419	30	40	CGEB	
C[C@H](Oc1ccccc1)C(=O)OCc1cccc(C#N)c1	12796773	RPQYVLJRZZHQLX-ZDUSSCGKSA-N	281.311	3.069	30	40	CGEB	
Cc1ccc([C@H](C)N(C)C/C(O)=N/c2nncs2)cc1	48576644	BTWXSEFZNUNATQ-NSHDSACASA-N	290.392	3.128	30	40	CGEB	
O=C(O)/C(=C\c1ccccc1)C(=O)c1ccccc1	39223148	UMPNMJHTRNHHAL-KAMYIIQDSA-N	252.269	3.038	30	40	CGEB	
C=CCn1c(S)nnc1-c1cc(C)nc2ccccc12	6280891	PSHYVQKQGSMWLA-UHFFFAOYSA-N	282.372	3.276	30	40	CGEB	
N#Cc1ccc(OC2CCN(Cc3cncs3)CC2)cc1	95982895	ORILZYDLMUEVEP-UHFFFAOYSA-N	299.399	3.058	30	40	CGEB	
C[C@@H](CNc1ncccc1C#N)c1nc2ccccc2o1	75091848	XJABBFUPRQALED-NSHDSACASA-N	278.315	3.310	30	40	CGEB	
Cc1c2ccccc2c(/C=N/NC(N)=S)c2ccccc12	409001984	ROSRNCDOZZFBGL-VXLYETTFSA-N	293.395	3.469	30	40	CGEB	
CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1	225324481	ZULORWKZIKMLLL-ZDUSSCGKSA-N	293.750	3.034	30	40	CGEB	
Cc1ccc(C(=O)N(CC#N)C2CCCC2)c(F)c1	94216904	VUULDSURFSUEDI-UHFFFAOYSA-N	260.312	3.043	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C\c1ccco1	5030357	DPNAEBUUDXMHIW-UFSWOOAPSA-N	277.667	3.294	30	40	CGEB	
CC(/C=C/c1ccc(Cl)c(Cl)c1)=N\NC(N)=S	5618943	QGNPTXJJOGCUFV-AKTTYKSPSA-N	288.203	3.216	30	40	CGEB	
N#C[C@H]1C(=O)N[C@H](c2cccs2)C[C@H]1c1cccs1	5770602	IVWPPTBECFOESB-MXWKQRLJSA-N	288.397	3.294	30	40	CGEB	
CC(/C=C\c1ccccc1)=N\NC(=S)NCC(C)C	17314179	WXWUUYXYDZSEJF-QLEYOENDSA-N	275.421	3.196	30	40	CGEB	
C[C@H](NCc1cccc(C#N)c1)c1ccc2c(c1)OCCO2	11047103	YIKZTLTUJHYXTA-ZDUSSCGKSA-N	294.354	3.180	30	40	CGEB	
CC/N=C1/S/C(=C/c2sccc2C)C(=O)N1CC	4593983	CVEYKPVCEMYTOR-ZOBWXTBZSA-N	280.418	3.369	30	40	CGEB	
C#Cc1cccc(N[C@H](C)C(=O)N[C@@H](C)c2ccccc2)c1	30006191	SBYHBSGZPXTDTA-LSDHHAIUSA-N	292.382	3.346	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2ccc(C)cc2)s1	6733986	PCWITXZYYMHFSK-UHFFFAOYSA-N	291.401	3.377	30	40	CGEB	
N#Cc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@H]32)c1	76085512	IMAIUUMKXWNEDS-HZPDHXFCSA-N	283.375	3.032	30	40	CGEB	
N#Cc1ccc(C2OCC3(CO2)C[C@@H]2C=C[C@@H]3C2)cc1	100350572	ORCUKOWJOPYZGJ-PMRDFSHISA-N	267.328	3.186	30	40	CGEB	
CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1	3526093	CJKIIIOAEXAXSJ-OVCLIPMQSA-N	292.429	3.178	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O	5163698	OOLRQVBQEYEPHB-NVNXTCNLSA-N	270.259	3.451	30	40	CGEB	biogenic
COc1cccc(SCC(=O)Nc2ccccc2C#N)c1	19847595	LJTHNXBOELVRNH-UHFFFAOYSA-N	298.367	3.298	30	40	CGEB	
COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cn1	409107990	UBWZKNXJVCSWQJ-CHHVJCJISA-N	291.694	3.402	30	40	CGEB	
COc1ccc(/N=C/c2cc3c(cc2OC)OCO3)cc1	409064867	INXMAYPNVBIDQF-RQZCQDPDSA-N	285.299	3.183	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2COc2ccccc2)nc1	79089791	SXRBTMRNKSHGMV-OAHLLOKOSA-N	279.343	3.001	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2ccc(C)cc2)c1	216799836	PKJMEUUIAYBNQA-UHFFFAOYSA-N	280.323	3.364	30	40	CGEB	
CCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C	225884869	QVFGBXFBAYCTCW-UHFFFAOYSA-N	255.321	3.371	30	40	CGEB	
N#CCCCCN(C[C@H]1CCCO1)C1CCCC1	96441479	WCPWZORTEPXZQO-OAHLLOKOSA-N	250.386	3.104	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/c1cccnc1	3160199	ATSIGWCQWOFHLX-VIZOYTHASA-N	277.121	3.300	30	40	CGEB	
C(=N/[C@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1	18155186	VYIMTYRAXWNXFU-UKSRJRLHSA-N	292.386	3.326	30	40	CGEB	
Fc1ccc(/C(=N/Cc2ccccc2)N2CCOCC2)cc1	1652399	BAQASOCKSAZCAP-ZZEZOPTASA-N	298.361	3.105	30	40	CGEB	
COc1ccc(C)cc1NCc1ccc(C#N)cc1	19914430	NQGAVKJXEIFVEJ-UHFFFAOYSA-N	252.317	3.487	30	40	CGEB	
C=CCCN(CCC=C)S(=O)(=O)c1ccc(C)cc1	71973198	PYKYBMYSBJLKEU-UHFFFAOYSA-N	279.405	3.138	30	40	CGEB	
N#Cc1cccc2c1[C@@H]1C=C(I)[C@@H]2C1	101049020	BPIFJRGSQWOSKL-WCBMZHEXSA-N	293.107	3.462	30	40	CGEB	
C=CCOc1ccc(CN[C@@H](C)c2c(C)nn(C)c2C)cc1	78757983	WKNJPIODXBBDBE-ZDUSSCGKSA-N	299.418	3.453	30	40	CGEB	
CCOC(=O)c1cc(C#N)c(=S)[nH]c1-c1ccccc1	1383001	QOLNBYNAHJUQKG-UHFFFAOYSA-N	284.340	3.460	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	101515486	JBZMSSXBOYDOIV-MGPQQGTHSA-N	280.389	3.137	30	40	CGEB	
COc1ccc(CCNc2oc(C(C)C)nc2C#N)cc1	26779540	BUUYELZQEPJVJY-UHFFFAOYSA-N	285.347	3.333	30	40	CGEB	
Cc1cc(C)c(NC(=O)CSCC#N)c(Cl)c1	1910741	OEWBHRYZQKWGSA-UHFFFAOYSA-N	268.769	3.152	30	40	CGEB	
Cc1ccsc1/C=N/Nc1ccccc1[N+](=O)[O-]	4119166	PUXNRLOUCVFMQG-MDWZMJQESA-N	261.306	3.411	30	40	CGEB	
Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O	4470585	AWXYMGVAGFPRNB-CHHVJCJISA-N	296.278	3.046	30	40	CGEB	biogenic
C[C@H](C#N)Sc1nnc(-c2ccccc2Cl)n1C	5448369	VGHYDPVAMAYYEW-MRVPVSSYSA-N	278.768	3.140	30	40	CGEB	
Cc1ccc(N/N=C2/C(=O)Nc3ccccc32)cc1Cl	6815210	DBAGFRHSBXXSAX-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
C#CC(CC)(CC)NC(=O)c1ccccc1Br	6939871	SESJWTBTNHRXQZ-UHFFFAOYSA-N	294.192	3.371	30	40	CGEB	
N#Cc1cc(N)ccc1NCc1ccc(Cl)cc1	20134976	UYGBVISAJZUXQL-UHFFFAOYSA-N	257.724	3.406	30	40	CGEB	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)cc1	17040813	ARJMAOLDRCWVPI-ZROIWOOFSA-N	295.367	3.282	30	40	CGEB	
Cc1cc(S(=O)(=O)/N=C(\O)C2CCCCC2)c(C)o1	97035227	DCNHWUCWSURXGC-UHFFFAOYSA-N	285.365	3.122	30	40	CGEB	
CN(C)CCc1ccc(NCc2ccc(C#N)cc2)cc1	95428875	CDAXYLQJMYUAML-UHFFFAOYSA-N	279.387	3.274	30	40	CGEB	
N#Cc1cc(CN(Cc2ccco2)C2CCCC2)ccn1	89797726	UNGOZGKMVAMJSS-UHFFFAOYSA-N	281.359	3.491	30	40	CGEB	
COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1	36559166	LSUKIEXRBOVBJN-UHFFFAOYSA-N	289.294	3.298	30	40	CGEB	
COc1ccc2[nH]c(=O)c(/C=N/C3CCCCC3)cc2c1	534718	HCSGTJMKHFXNTD-WOJGMQOQSA-N	284.359	3.288	30	40	CGEB	
CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1	16101875	XZXWZRUSEVHJHA-UVTDQMKNSA-N	290.279	3.401	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	1568266	SMITXGDBCXKYTC-DHZHZOJOSA-N	267.284	3.420	30	40	CGEB	
Cc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)c(Cl)c1	15291098	IEPUNHKFMFYMNO-HNNXBMFYSA-N	293.798	3.115	30	40	CGEB	
CN(C(=S)Nc1ccccc1)C1(C#N)CCCC1	20280902	OFCNOISQVGGCKB-UHFFFAOYSA-N	259.378	3.152	30	40	CGEB	in-vitro
Cc1cc(C)c(C#N)c(SCC(=O)c2ccco2)n1	422738	DELRYQYTYDJCHO-UHFFFAOYSA-N	272.329	3.138	30	40	CGEB	
N#Cc1ccc(NC(=O)CN2CCCCCC2)cc1Cl	2625988	IVWZHBPQOTXXKK-UHFFFAOYSA-N	291.782	3.026	30	40	CGEB	
CCCC(=O)Oc1ccc(N=C2C=CC(=O)C=C2)cc1	4914231	DZXZAPZZNAOISM-UHFFFAOYSA-N	269.300	3.160	30	40	CGEB	
N#Cc1cccc(NC(=O)CSCCc2ccccc2)c1	24753542	JJFFRNYTBMUCHC-UHFFFAOYSA-N	296.395	3.473	30	40	CGEB	
Sc1nc(-c2ccccc2)cn1/N=C/c1ccncc1	12530859	STSPGLJKGBDFQP-LICLKQGHSA-N	280.356	3.116	30	40	CGEB	
F[C@H](OC(F)(F)C(F)(F)Br)C(F)(F)F	100047589	PQYYZHFOOPHVJM-PVQJCKRUSA-N	296.939	3.441	30	40	CGEB	
N#Cc1cccc(CC(=O)c2cccnc2Cl)c1	2392662	GPRSVZVIYIGSED-UHFFFAOYSA-N	256.692	3.032	30	40	CGEB	
Cn1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)cn1	20816477	PUUXNDBWDPITDS-REZTVBANSA-N	285.738	3.068	30	40	CGEB	
C#CCOc1ccc(CNc2ccc(F)cc2)cc1	409194831	NFIHRNDKGYBIOH-UHFFFAOYSA-N	255.292	3.450	30	40	CGEB	
COc1ccc(C[C@H](C#N)C(=O)Nc2ccc(C)cc2)cc1	49896071	LRHCDARTXJFPFU-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
CCCO[C@](C)(CC)C(=O)Nc1ccc(OC)c(C#N)c1	225839088	AQDVBBPTEZHIKY-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
CCN(CC)CC#Cc1ccccc1OC(F)(F)F	95633933	DKFPREGOXRPJKK-UHFFFAOYSA-N	271.282	3.279	30	40	CGEB	
CN(CCC#N)c1ccc(Br)cc1Cl	95915827	BJEYKFIEWKNGJH-UHFFFAOYSA-N	273.561	3.452	30	40	CGEB	
Cn1cnc2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc21	349772	MMEFXKNEBNTKPI-CXUHLZMHSA-N	280.287	3.232	30	40	CGEB	
CN(C)c1ccc(/C=N/N=C\c2ccco2)c(Cl)c1	16919195	IGISPYSXUAGTRK-IPPJXQLGSA-N	275.739	3.452	30	40	CGEB	
CCN(CC)CCOc1ccc(/C=C(/C)C(C)=O)cc1	1668183	YYSGQQCXHLRHLX-YPKPFQOOSA-N	275.392	3.400	30	40	CGEB	
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100045587	FDIHRNYGDZQEAV-UHFFFAOYSA-N	299.083	3.049	30	40	CGEB	in-vitro
C[C@@]12CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@@H]12	4758216	RTTQARJXLDHUQT-OLEVXBPZSA-N	288.387	3.424	30	40	CGEB	
COc1ccccc1Cc1noc(-c2ccc(C#N)cc2)n1	426165	BVSHYJOWZBBGLV-UHFFFAOYSA-N	291.310	3.208	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1CC2=O	518988	SLCRAQCAZMKMBD-AWEZNQCLSA-N	295.382	3.202	30	40	CGEB	biogenic
COC(=O)c1ccc(/N=C/c2ccccc2O)c(F)c1	100542753	YFWMPZIAIBOEFT-RQZCQDPDSA-N	273.263	3.069	30	40	CGEB	
C=CCNC(=O)c1ccc(COc2ccccc2Cl)o1	5032814	DADJUAJLNIMZBP-UHFFFAOYSA-N	291.734	3.428	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1	5129132	INETVQKSJAGWIA-FNORWQNLSA-N	282.295	3.320	30	40	CGEB	biogenic,in-vitro
N#CCCCOc1cccnc1NC(=O)c1ccc(F)cc1	69702971	XHEARECUAZOVJN-UHFFFAOYSA-N	299.305	3.156	30	40	CGEB	
C[C@H](C#N)CSc1nnc(C2CC2)n1Cc1ccccc1	9594346	NXDSXKHVTRJUDR-GFCCVEGCSA-N	298.415	3.456	30	40	CGEB	
CC(C)n1nnnc1CSc1ccc(C#N)cc1Cl	95437148	ALWTZUUIQGABRN-UHFFFAOYSA-N	293.783	3.071	30	40	CGEB	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1SCCC#N	95953577	KDNWLGLNGFEPAN-WDEREUQCSA-N	260.362	3.287	30	40	CGEB	
CC[C@@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1	89941839	RHZAHPJMNIJLLU-MRXNPFEDSA-N	286.375	3.281	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cc(F)ccc1C	408707989	UOBSQGADHMKXHQ-UHFFFAOYSA-N	294.370	3.159	30	40	CGEB	
N#Cc1c(C2CCCC2)nn(Cc2ccccc2)c1N	225838503	YBWHWAWHGFUQEM-UHFFFAOYSA-N	266.348	3.043	30	40	CGEB	
CCCOc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1	225791412	HEOUWEVEXWMQIC-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
CCO[C@@H](C)c1nccn1Cc1ccc(F)c(C#N)c1	97378330	YCZMPRZKGLOGKC-NSHDSACASA-N	273.311	3.040	30	40	CGEB	
C[C@@H]1CCC2(CCN(C(=O)CC#N)CC2)c2ccccc21	96242665	QGODPZRQBODIQO-CQSZACIVSA-N	282.387	3.358	30	40	CGEB	
COc1ccc(C#C[C@](C)(O)c2ccccc2)cc1F	95632226	NPHUCSDITCGWSU-KRWDZBQOSA-N	270.303	3.094	30	40	CGEB	
C=CCCC(=O)NC[C@H](OC)c1ccccc1Cl	128168972	JVAPAFHGOROYHK-ZDUSSCGKSA-N	267.756	3.110	30	40	CGEB	
N#Cc1ccc(NC(=O)Cc2cccs2)cc1Cl	5716414	JJJYBYWBYAFEDM-UHFFFAOYSA-N	276.748	3.454	30	40	CGEB	
N#Cc1ccccc1NC(=O)/C=C/c1ccc(F)cc1	106259	FOMWHYRQSZFOJV-JXMROGBWSA-N	266.275	3.349	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1	32819518	HPFDQTSPTHJNDX-GOEBONIOSA-N	268.360	3.353	30	40	CGEB	
CC(=O)N(c1ccccc1)c1nc(C)cc(C)c1C#N	178526	PKCPABFZDJFEQC-UHFFFAOYSA-N	265.316	3.255	30	40	CGEB	
C#Cc1cccc(NC(=O)N(Cc2ccccn2)C2CC2)c1	40526893	XFUGUVZVHOYGIN-UHFFFAOYSA-N	291.354	3.259	30	40	CGEB	
C=CCC1(C(=O)NC)c2ccccc2-c2ccccc21	1628101	BIAFZWCLSFRQPF-UHFFFAOYSA-N	263.340	3.275	30	40	CGEB	
CCCC/N=C(/S)N(C)/N=C/c1ccc(F)cc1	8690469	VYZRKIMURQCSOO-MHWRWJLKSA-N	267.373	3.177	30	40	CGEB	
O=C(O)c1ccccc1C(=O)/C=C/c1cccs1	12249745	MNOBAOMAKHBFRL-BQYQJAHWSA-N	258.298	3.342	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2cc([N+](=O)[O-])ccc2O)cc1	102645557	ZKEFCLXWSUPVOL-CMDGGOBGSA-N	298.298	3.417	30	40	CGEB	
CC1(C)[C@@]2(C=O)CC[C@@]1(C)c1nc3ccccc3nc12	103707904	YUEHQWNSMGETAP-DLBZAZTESA-N	266.344	3.158	30	40	CGEB	
N#CC1(NC(=O)c2cccc(C(F)(F)F)c2F)CCC1	79025545	QWJBNANQMLLCSG-UHFFFAOYSA-N	286.228	3.021	30	40	CGEB	
COc1ccc(/C=C2/COc3cc(O)ccc3C2=O)cc1	38816510	DLQSYZMPSWHYMW-WQLSENKSSA-N	282.295	3.060	30	40	CGEB	biogenic,in-vitro
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)N2CCC1CC2	39313393	GCWSHHGVZLJEMR-LCYFTJDESA-N	281.277	3.341	30	40	CGEB	
Cc1nnc(S[C@@H](C)C#N)n1C1CCCCC1	6582039	SJNFQRBUJWYIJZ-VIFPVBQESA-N	250.371	3.096	30	40	CGEB	
N#Cc1cc(F)ccc1CO[C@@H]1CCCc2c[nH]nc21	97166128	XFMZATIFXSNYTE-CQSZACIVSA-N	271.295	3.015	30	40	CGEB	
C/C(=C\C(=O)c1cccnc1)Nc1ccccc1F	32100608	RDWMBCBSIRNSIB-PKNBQFBNSA-N	256.280	3.419	30	40	CGEB	
N#Cc1ccc2ccn(Cc3ccc([N+](=O)[O-])cc3)c2c1	216945493	HZHWJCDAJGGZCM-UHFFFAOYSA-N	277.283	3.469	30	40	CGEB	
CCCCc1nn(Cc2ccccc2Cl)c(N)c1C#N	225839192	RYDPOAYJJUALGE-UHFFFAOYSA-N	288.782	3.381	30	40	CGEB	
CC(C)(C)c1n[nH]cc1/C=C/c1ccncc1C#N	390834731	VEJHWNSPJYVOOS-SNAWJCMRSA-N	252.321	3.144	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1	9448396	WVIAACSBZSHJPD-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(F)c(F)c1	40536209	DTLSTVFLENXJDH-GQCTYLIASA-N	262.259	3.201	30	40	CGEB	
CCCCNc1ccc(C#N)c(OCCN(CC)CC)c1	1661190	KRSFEDDURYUJJU-UHFFFAOYSA-N	289.423	3.491	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1	8701311	GGEJWXSIIRUJEA-UHFFFAOYSA-N	296.311	3.494	30	40	CGEB	
CC1=CC[C@H](C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100356333	MPCOEOHSCWFGBB-BFBVWJMCSA-N	290.279	3.257	30	40	CGEB	
Cc1sc2ncn(CC#N)c(=O)c2c1-c1ccc(F)cc1	1942723	BKKKXOUOFGBQKJ-UHFFFAOYSA-N	299.330	3.096	30	40	CGEB	
CCn1c(S[C@H](C)C#N)nc2sc(C)c(C)c2c1=O	3374178	XNEVSXPVDRTBIM-SSDOTTSWSA-N	293.417	3.099	30	40	CGEB	
CCc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1	3403106	KANVXCFOTHIHQM-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2F)c1	49903769	AQSXTDNPOLMNPU-CYBMUJFWSA-N	298.317	3.155	30	40	CGEB	
N#C[C@H]1CCCC[C@H]1OC(=O)c1nccc2ccccc12	71905074	FAZHNMBAWFDMDO-UKRRQHHQSA-N	280.327	3.474	30	40	CGEB	
COc1ccc(/C=C/C(=O)Nc2ccc(C#N)cc2)cc1F	9725343	NBLUOPBSLWAMGP-WEVVVXLNSA-N	296.301	3.358	30	40	CGEB	
N#Cc1cc(F)ccc1CO[C@H]1CCCc2c[nH]nc21	97166129	XFMZATIFXSNYTE-AWEZNQCLSA-N	271.295	3.015	30	40	CGEB	
C=CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1	55095301	LUERPQAHIPSSOR-MOPGFXCFSA-N	298.430	3.329	30	40	CGEB	
COc1ccc(-c2ccnc(Cl)c2C#N)c(OC)c1	49868478	ONTJOBXVCJDITA-UHFFFAOYSA-N	274.707	3.291	30	40	CGEB	
CCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)cc1C#N	225797132	KWONKSJFDHLAAI-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
Cc1cc2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1	197391611	CZGYEJPYWNMRCD-UHFFFAOYSA-N	291.587	3.429	30	40	CGEB	
C=CCNc1oc(/C=C/c2ccccc2OC)nc1C#N	8495860	JLSZSROGTDYTHT-CMDGGOBGSA-N	281.315	3.323	30	40	CGEB	
N#Cc1c(-c2cccs2)nc2nc3ccccc3n2c1N	20086187	VPWYVMRNRSIAAM-UHFFFAOYSA-N	291.339	3.065	30	40	CGEB	
CC(C)N(CCNc1c(F)cc(C#N)cc1F)C(C)C	60320108	FWAFMOJQRCLNKZ-UHFFFAOYSA-N	281.350	3.367	30	40	CGEB	
C#C[C@@]1(O)CCCC2=CC3(CC[C@@]21C)SCCS3	1642224	FKQNKVYSCWYQNO-UONOGXRCSA-N	280.458	3.437	30	40	CGEB	
Cc1ccc(NC(=O)N(O)[C@@H]2CCCC[C@H]2C#N)cc1	4809106	URHMCTZJVWHQPV-GXTWGEPZSA-N	273.336	3.301	30	40	CGEB	
C/C(=N\[S@](=O)C(C)(C)C)c1c(F)cc(F)cc1F	100059198	ADGUPYIHLFACOC-ULUBDBHXSA-N	277.311	3.375	30	40	CGEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	12974312	GEFPZLQTNMQVKI-JXMROGBWSA-N	281.311	3.247	30	40	CGEB	
C[C@H](C#N)Sc1nnc(Cc2c(F)cccc2Cl)o1	66257786	BKMCRCJXHMKDCE-SSDOTTSWSA-N	297.742	3.457	30	40	CGEB	
CCC(CC)S(=O)(=O)/N=C(\O)CC1CCCC1	79102202	FBPYVDOLUMESDJ-UHFFFAOYSA-N	261.387	3.042	30	40	CGEB	
C#Cc1ccc(NC(=O)c2ccn3c(C)cc(C)nc23)cc1	1539752985	BRSLZCUCLMPPQC-UHFFFAOYSA-N	289.338	3.185	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(C#N)(CC2CC2)CC1	88241415	ILNVEWHRASLBNI-UHFFFAOYSA-N	264.369	3.327	30	40	CGEB	
N#Cc1ccc(Sc2nc(-c3ccccc3)co2)nn1	225518764	HFQFONALNUCEPN-UHFFFAOYSA-N	280.312	3.154	30	40	CGEB	
C=C(C)Cn1c(COc2ccc(C)cc2)n[nH]c1=S	5730528	RWIYZYRGHRCEJQ-UHFFFAOYSA-N	275.377	3.404	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1	17610786	ZUNFVGFZOHJFDE-NGSCWYRNSA-N	299.462	3.436	30	40	CGEB	
N#Cc1ccc(NC(=O)NC2CCCC2)cc1Cl	40103396	GWAYLVVTCVLQHY-UHFFFAOYSA-N	263.728	3.276	30	40	CGEB	
c1ccc(N=C(Nc2ccccn2)Nc2ccccn2)nc1	1571146	TXAMZBDZXVDXLY-UHFFFAOYSA-N	290.330	3.083	30	40	CGEB	
Cc1cc(Cl)nc(N=C(N)Nc2ccc(Cl)cc2)n1	6522051	HFINTVGVITXDFS-UHFFFAOYSA-N	296.161	3.150	30	40	CGEB	
C/C(=N\O)c1oc2ccc3c(C)cc(=O)oc3c2c1C	100745696	VEUCARGUUJVDOF-CXUHLZMHSA-N	271.272	3.354	30	40	CGEB	biogenic
C/C(=N\Nc1ncccn1)C12CC3CC(CC(C3)C1)C2	44666145	YDXVDKSTXDSJKE-YBFXNURJSA-N	270.380	3.481	30	40	CGEB	
C=CCOc1ccc(/C=N/NCc2ccccc2OC)cc1	20762827	XVVKQKOBZZLQTE-CPNJWEJPSA-N	296.370	3.384	30	40	CGEB	
CCN(CC)[C@H](CNc1ncccc1C#N)CC(C)C	58604565	RYDQMDCNQFJDOW-HNNXBMFYSA-N	274.412	3.122	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C#N)cc1	8268152	RJVRTNUKZGDEES-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
N#CC1(NC(=O)CCCc2c[nH]c3ccccc23)CCC1	63477209	PGZJMGNZARLAGP-UHFFFAOYSA-N	281.359	3.053	30	40	CGEB	
C=CCNc1c(C)c(C)nc2cc(-c3ccco3)nn12	72396854	RVPAQCREDITRNN-UHFFFAOYSA-N	268.320	3.204	30	40	CGEB	
C/C(=N\[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F	40448127	ADGUPYIHLFACOC-ROBMAMTRSA-N	277.311	3.375	30	40	CGEB	
CC(C)Oc1cccc(/C=C/C(=O)c2cnn(C)c2)c1	49372100	XYWOYCUESCNGPL-BQYQJAHWSA-N	270.332	3.103	30	40	CGEB	
CCOc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1	95095950	ODCNPNSDKXHUQC-NWDGAFQWSA-N	276.254	3.104	30	40	CGEB	
COc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1	174411	SOAPUJKYTOSHGC-CSKARUKUSA-N	286.356	3.282	30	40	CGEB	
N#C[C@H](NC(=O)OCc1ccccc1)c1ccccc1	15771124	NRGHTWNHDZVHAT-HNNXBMFYSA-N	266.300	3.178	30	40	CGEB	
CNC(=O)c1ccccc1NC(=O)c1ccccc1N=[N+]=[N-]	16940803	JUOOKCGVBZEUKT-UHFFFAOYSA-N	295.302	3.240	30	40	CGEB	
CCN(CC)CC[C@@](C#N)(CCN(C)C)c1ccccc1	1593317	RQBPUHLXHYGXAG-GOSISDBHSA-N	287.451	3.132	30	40	CGEB	
COc1cccc(/C=N\Nc2ccccc2)c1OC	4721106	WVQKJOCCKFXFFM-WJDWOHSUSA-N	256.305	3.150	30	40	CGEB	
CCN(CC)[C@H](CNc1ncccc1C#N)c1ccco1	58180363	PWWMSCDIWWSJHO-CQSZACIVSA-N	284.363	3.041	30	40	CGEB	
CCCOc1ccc(/C=N/Nc2ccncc2)cc1OC	6391206	KMPDXZMIBRMTOT-LDADJPATSA-N	285.347	3.325	30	40	CGEB	
CCCC(C#N)(CCC)NC(=O)Cc1ccccc1OC	65584747	IJIYSLMDJXIJFT-UHFFFAOYSA-N	288.391	3.216	30	40	CGEB	
COc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1OC	6586327	RRWJVYIHBKBYIJ-XOBNLNEMSA-N	276.380	3.301	30	40	CGEB	
Cc1cc(N2CCOCC2)ccc1/C=N/Nc1ccccc1	4749732	SLUCKDDXSLUUFF-XMHGGMMESA-N	295.386	3.278	30	40	CGEB	
Cc1[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1C	170024208	LPMPVOHDPGUUJX-UHFFFAOYSA-N	271.169	3.084	30	40	CGEB	
Cc1ccc(CN(C)C(=O)c2cccc(C#N)c2)c(C)c1	8097451	CKJAXIPAZUEBCM-UHFFFAOYSA-N	278.355	3.447	30	40	CGEB	
CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1	55231537	IUAFISYSOJMBMP-QZTJIDSGSA-N	286.419	3.163	30	40	CGEB	biogenic
COc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1	34064208	XVYOJBGBNUPSIP-UHFFFAOYSA-N	298.338	3.121	30	40	CGEB	
CCCCCn1nc(Cc2ccc(F)cc2)c(C#N)c1N	225836198	WFODFCPQMVOTJW-UHFFFAOYSA-N	286.354	3.257	30	40	CGEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(C)C	96193642	IFWMPCHBOOIVSY-JYRVWZFOSA-N	289.331	3.189	30	40	CGEB	
Fc1cc(Cl)cc(C#CCO[C@H]2CCCCO2)c1	95633340	BUGJDHSSEVWABL-AWEZNQCLSA-N	268.715	3.374	30	40	CGEB	
C#CC(c1ccccc1)(c1ccccc1)n1ccnc1	5386186	MTXDFCPHZOIELM-UHFFFAOYSA-N	258.324	3.308	30	40	CGEB	
N#Cc1ccc(OCc2nnsc2Cl)c(Cl)c1	20992082	DPEUBHNDRHLYIL-UHFFFAOYSA-N	286.143	3.296	30	40	CGEB	
N#Cc1ccccc1C(=O)c1cccc(CN2CCCC2)c1	2515052	SDUUYKVTJUKFNR-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Nc1ccc(Br)cc1	100964750	OVMNLGGIWJXUBZ-LSQNGYKFSA-N	295.180	3.490	30	40	CGEB	
Cn1c(SCCC#N)nnc1-c1ccccc1Cl	3451270	PUIPTCHHSBOECH-UHFFFAOYSA-N	278.768	3.141	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccc(F)c(F)c1	12926727	HZZQSYFNXBVTNJ-SECBINFHSA-N	259.259	3.405	30	40	CGEB	
C=CC[C@@H]1NCCc2c(Br)cccc21	19860593	YKZZHYGEVPBAJO-LBPRGKRZSA-N	252.155	3.212	30	40	CGEB	
N#Cc1ccc(CNC2CCN(c3ccccc3)CC2)cc1	71825263	KXQKNGUMOFKNFK-UHFFFAOYSA-N	291.398	3.317	30	40	CGEB	
COc1ccc(Cl)cc1-c1ccc(/C=N/O)o1	216764722	XFYLHYNLBGXQPD-VGOFMYFVSA-N	251.669	3.417	30	40	CGEB	
N#C[C@@H]1CCCC[C@H]1OC(=O)c1ccc(Br)o1	78612155	OLWGANNWSMYBEX-DTWKUNHWSA-N	298.136	3.281	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCC2)n1Cc1ccc(F)cc1	225865483	JMWLBVVZNSAZDF-UHFFFAOYSA-N	298.365	3.120	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(F)ccc1OC	95633638	UHSYGPBLGUAAFN-WBMJQRKESA-N	264.340	3.373	30	40	CGEB	
C#CCSc1nnc(-c2cc(Cl)nc(Cl)c2)o1	2570655	TXBOEDHQSBNKAY-UHFFFAOYSA-N	286.143	3.164	30	40	CGEB	
CN(C)C[C@@H]1CCC/C(=C/c2ccc(N(C)C)cc2)C1=O	1643491	MUQYZRDHASIRJD-IRVMHKCDSA-N	286.419	3.067	30	40	CGEB	
Cc1ccc(NC(=O)CNc2cccc(C#N)c2)c(C)c1	6250042	ZSXZDUFSOHEKRD-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
CCC/C(Cl)=N\OC(=O)NCc1ccc(F)cc1	100680589	JXYMWOKNTUVJKD-LFIBNONCSA-N	272.707	3.404	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cccc(OC(F)F)c2)c1	2627413	ADUTVNQUIOJGMX-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
CC(=O)Nc1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1	18056371	YQRZOGUPGANCRV-UHFFFAOYSA-N	297.270	3.217	30	40	CGEB	
Cc1ccccc1OCCOC(=O)c1cccc(C#N)c1	7395471	SMUNPZBXYQPWRC-UHFFFAOYSA-N	281.311	3.103	30	40	CGEB	
O=C(/C=C/Nc1ccc(F)cc1)c1ccccc1O	101635277	CPFTVFUNKMLFSW-MDZDMXLPSA-N	257.264	3.340	30	40	CGEB	
N#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	8220391	YCZLAJNOSNFEQK-UHFFFAOYSA-N	289.290	3.052	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)C(=O)CCC(C)C)c(C)c1	103504732	IZTYRYKXHWMYHG-AWEZNQCLSA-N	286.375	3.387	30	40	CGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	57424108	IDQSWJKQHHVEGH-UHFFFAOYSA-N	291.347	3.207	30	40	CGEB	
C=C1[C@@H]2[C@@H]3CC[C@H]([C@H]1C3)[C@H]2OC(=O)c1ccccc1C(=O)O	102917844	FVXIKFDJSKTCEW-AISHXMHISA-N	298.338	3.142	30	40	CGEB	
C=CCn1c(C)nnc1SCCOc1ccc(F)cc1	44865838	KPSGSJIGIXEIIG-UHFFFAOYSA-N	293.367	3.083	30	40	CGEB	
N/C(=N\O)c1cn(Cc2ccccc2Cl)c2ccccc12	13142213	CGJAPMYANVMDFR-UHFFFAOYSA-N	299.761	3.438	30	40	CGEB	
Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	3902935	ZUWCHHKKYZDEMK-CXUHLZMHSA-N	254.268	3.148	30	40	CGEB	
C[C@H](C#N)OC(=O)C(c1ccccc1)c1ccccc1	5612123	NJFQCZPHWZGRDT-CYBMUJFWSA-N	265.312	3.274	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1	15518681	ALKYQNXMBOFWRU-HOCLYGCPSA-N	268.360	3.353	30	40	CGEB	
N#Cc1cccc(C(=O)OCc2cc(-c3ccco3)on2)c1	7329214	PSRZRWSALNFUKU-UHFFFAOYSA-N	294.266	3.163	30	40	CGEB	
O=C(O)c1ccc(C(=O)/C=C/c2cccs2)s1	7333289	QJGRGZLUFYLLKF-ONEGZZNKSA-N	264.327	3.404	30	40	CGEB	
CC(C)n1cc2c(n1)[C@H](Nc1ncccc1C#N)CCC2	96002449	MYQFUFCDIAGDBG-CQSZACIVSA-N	281.363	3.220	30	40	CGEB	
C[C@@H]1CO[C@@H](c2ccccc2)CN1C(=O)C1(C#N)CCCC1	71894179	UGHLTKBQEWVIDM-GDBMZVCRSA-N	298.386	3.059	30	40	CGEB	
CN(Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1	36395810	GKGLRRIXNRWLSQ-UHFFFAOYSA-N	265.316	3.222	30	40	CGEB	
C=CCOc1ccc(NC(=O)C(C)(C)CC=C)cn1	225941985	JMYNOSYYDLWIDZ-UHFFFAOYSA-N	260.337	3.187	30	40	CGEB	
N#Cc1cc(/C=C2/OC(=O)c3ccccc32)ccc1F	85475208	MMPHWTMMVPBHRZ-OVCLIPMQSA-N	265.243	3.366	30	40	CGEB	
C=CCCC(=O)Nc1ccc(N2CCSCC2)cc1	96422406	DLRMXZPIJHCBOW-UHFFFAOYSA-N	276.405	3.145	30	40	CGEB	
Cc1ccc(OCC/N=C2\C(=O)Nc3ccccc32)cc1C	6846262	RHIFUEDGEIJNRB-UHFFFAOYSA-N	294.354	3.124	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@@H]21	253371221	ANBLQHJFKCGVBK-RYFGKTAWSA-N	256.389	3.245	30	40	CGEB	
C[C@]1(CO)CCC[C@@]2(C)C3=CC(=O)CCC3=CC[C@H]12	5004463	BLHCNYZWIIXDKE-ZACQAIPSSA-N	260.377	3.411	30	40	CGEB	
C=C[C@]12CCCC[C@@H]1[C@@H](NC)Cc1ccc(OC)c(O)c12	5732926	ZOZMXYFBECUVFI-GLJUWKHASA-N	287.403	3.159	30	40	CGEB	
COc1cc(O)ccc1/C=C\C(=O)c1ccc(O)cc1	13507095	QJKMIJNRNRLQSS-UITAMQMPSA-N	270.284	3.003	30	40	CGEB	biogenic,in-vitro
CCOc1ccccc1/C=C/C(=O)c1ccccc(=O)c1O	19909703	UHOLMGMHDSTXNP-VAWYXSNFSA-N	296.322	3.047	30	40	CGEB	
NC(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1	297964	MJTNKOGVLCXKES-GIJQJNRQSA-N	263.300	3.017	30	40	CGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1	2854142	WVGHIVOWBFOGDD-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1	11034670	OCQWFCLKIDHWJM-KRWDZBQOSA-N	289.338	3.287	30	40	CGEB	
Cc1c(C(=O)Nc2ccc(C#N)cc2)cccc1[N+](=O)[O-]	4827986	HKCWDESUWXZBIR-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
CCC(CC)S(=O)(=O)/N=C(\O)CCc1ccccc1	73837480	ZGBWPLOVUONJSR-UHFFFAOYSA-N	283.393	3.094	30	40	CGEB	
Cn1cccc1/C=C/C(=O)c1cc2ccccc2oc1=O	71785137	SNZUFVUHVKPIJO-CMDGGOBGSA-N	279.295	3.028	30	40	CGEB	
N/C(=N/OCc1ccc(OC(F)F)cc1)c1cccs1	60453453	BZZKZCUDJHVQJU-UHFFFAOYSA-N	298.314	3.187	30	40	CGEB	
C=CC[C@H](CC)NC(=O)N[C@@H](C)c1cccc(C#N)c1	252482012	CWRSFMQCXMDAEP-WFASDCNBSA-N	271.364	3.273	30	40	CGEB	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Br)c1	694968118	QIHYZSUGVNICJT-UHFFFAOYSA-N	297.001	3.057	30	40	CGEB	
COC1=CC(=O)C(O)=C/C1=C/C=C\c1ccccc1	18124886	LUZUAYAKZLCOCQ-GNMLYANXSA-N	254.285	3.181	30	40	CGEB	
COc1ccccc1/C=C1/Cc2c(O)cccc2C1=O	96931921	YOIZBDVDRLRHDP-XFXZXTDPSA-N	266.296	3.223	30	40	CGEB	
COc1cc(CC(=O)OCc2ccccc2C#N)ccc1C	32850605	RXNWMVFLSFXHSR-UHFFFAOYSA-N	295.338	3.161	30	40	CGEB	
CC(=O)OC(C)(C)C#CC[C@]1(C)CC1(Cl)Cl	6186316	WIFJJXVCBOZAIU-LLVKDONJSA-N	263.164	3.306	30	40	CGEB	
C=CCn1c(CCCCCNC(C)=O)nc2ccccc21	7343638	CQJFUJWFSURMOV-UHFFFAOYSA-N	285.391	3.071	30	40	CGEB	
CC1(C)CC(=O)C(=C2NC(C)(C)Cc3ccccc32)C(=O)C1	100669028	YUPNWYQROPHWJF-UHFFFAOYSA-N	297.398	3.280	30	40	CGEB	
COc1cc(C(=O)[C@H](C#N)c2ccc(F)cn2)ccc1C	78984918	ZQKDELNXYICFAU-CYBMUJFWSA-N	284.290	3.028	30	40	CGEB	
CN(CC#N)[C@@H]1CCSc2ccc(Br)cc21	65523746	HNKQNCUSSCJBBP-LLVKDONJSA-N	297.221	3.441	30	40	CGEB	
C=CCSc1nnc(NC(=O)C[C@H]2C=CCC2)s1	14633292	DRQGBDMGZUQNQD-VIFPVBQESA-N	281.406	3.111	30	40	CGEB	
CCCN(CC1CC1)C(=O)Nc1cccc(C#N)c1	43330129	JLTVWCVOOICYBM-UHFFFAOYSA-N	257.337	3.212	30	40	CGEB	
CCCCC[C@@H]1C/C(=N\O)C=C(C)[C@@H]1C(=O)OC	101391382	XZYFNMUHJRGSML-WTKRGVLASA-N	253.342	3.152	30	40	CGEB	
O=C(C1=C(O)c2ccccc2C1=O)c1ccccc1	18089184	XIMBCFNZNWNOEE-UHFFFAOYSA-N	250.253	3.035	30	40	CGEB	
CC/C(=N\NC(=S)NCc1ccco1)c1ccccc1	5644848	GAFBMNYEMVWIMJ-SAPNQHFASA-N	287.388	3.058	30	40	CGEB	
CCN(CCC#N)C(=S)Nc1ccc(C)c(C)c1	5807686	WJRPVIDBQWUSKF-UHFFFAOYSA-N	261.394	3.236	30	40	CGEB	
O=C(/C=C/c1ccco1)C1=C(O)c2ccccc2C1=O	18101738	WMYFTMKEVINMFW-BQYQJAHWSA-N	266.252	3.028	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccc1O	17378070	CWSQRPNIIOUPKK-ALCCZGGFSA-N	268.268	3.017	30	40	CGEB	
Cc1nn(-c2ccccc2)c2c1/C(=N\O)CC(C)(C)C2	17821577	URGXVVUPNVVXMR-AQTBWJFISA-N	269.348	3.331	30	40	CGEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2O)c1	273841	ZDJDFGXUXIRJPJ-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
C#CC[C@@H](O)c1ccc(OC)c(OCc2ccccc2)c1	6411770	RPALFTMJFHWELC-MRXNPFEDSA-N	282.339	3.331	30	40	CGEB	
COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O	523160	IDALHZBWBHNQOL-UHFFFAOYSA-N	279.295	3.036	30	40	CGEB	
C=CCn1c(CNc2c(C)cccc2C)n[nH]c1=S	8048464	OMGYOJWRRZYNSW-UHFFFAOYSA-N	274.393	3.356	30	40	CGEB	
N#Cc1ccc(OCC(=O)c2ccc(Cl)cc2)cc1	3335663	BRGOLBSORIGZBY-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
CC(=O)c1cccc(NCc2ccc(C#N)cc2)c1	21841460	LACSQGOQIKKHRV-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1	618256297	GBJUXOYQJJQYQH-IRXDYDNUSA-N	278.355	3.416	30	40	CGEB	
COC(=O)[C@@H]1O[C@]1(C)c1ccc(OCc2ccccc2)cc1	59442503	HVUYKITWZNPBOJ-FUHWJXTLSA-N	298.338	3.053	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)c1cc2cc(Cl)ccc2o1	57309006	KXAKYPIMRATTFH-VIFPVBQESA-N	276.723	3.318	30	40	CGEB	
Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1C	408594024	DFLFFFWLVRIQGT-VCHYOVAHSA-N	267.332	3.064	30	40	CGEB	
C=CCNC(=O)[C@H](C)SC1=Nc2ccccc2CS1	12883698	BIGSTKPIIZRVRT-JTQLQIEISA-N	292.429	3.345	30	40	CGEB	
C[C@H](C#N)Sc1nc(/C=C/c2cccs2)n[nH]1	12946578	YBZLPPLPUFKWSO-WTSVBCDHSA-N	262.363	3.041	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2nc3ccccc3[nH]2)c(O)c1	5070744	XRGRLQOOVAUDJF-VXLYETTFSA-N	296.330	3.113	30	40	CGEB	
N#Cc1ccc(OCCN2CCC[C@@H](C(F)(F)F)C2)cc1	65564787	NKKPMTFIXGOCND-CYBMUJFWSA-N	298.308	3.211	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])s1	4599810	VXSUKMJUKVLVJZ-KPKJPENVSA-N	292.276	3.011	30	40	CGEB	
C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1	5843045	QXBFQXJFASIPBO-QGOAFFKASA-N	250.301	3.499	30	40	CGEB	
N#CCCn1cc(Br)c(-c2ccc(F)cc2)n1	116506697	RHMZKDZNGWWAJX-UHFFFAOYSA-N	294.127	3.365	30	40	CGEB	
Cc1cccc(C(=O)N2CCc3cc(C#N)ccc32)c1	1528204999	DMEUXECUGHHVFK-UHFFFAOYSA-N	262.312	3.070	30	40	CGEB	
O=c1oc2ccccc2cc1/N=C/c1ccccc1O	2387477	UCXAFCDYVZFKKR-LICLKQGHSA-N	265.268	3.249	30	40	CGEB	in-vitro
Cc1cc(C)c(C#N)c(Sc2ncccc2[N+](=O)[O-])n1	13575711	JOKJGJAXWULYCM-UHFFFAOYSA-N	286.316	3.025	30	40	CGEB	
C#C[C@]1(O)CCCC2=CC3(CC[C@]21C)SCCS3	16958593	FKQNKVYSCWYQNO-KGLIPLIRSA-N	280.458	3.437	30	40	CGEB	
O=C(/C=C\c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	17109737	SMITXGDBCXKYTC-FLIBITNWSA-N	267.284	3.420	30	40	CGEB	
Cc1nn(C)c(Cl)c1C=Nc1ccc(F)cc1	575627521	UPUJDWKJCWQPCY-UHFFFAOYSA-N	251.692	3.272	30	40	CGEB	
C[C@@H](c1ccccc1)N(C)C(=O)c1cccc(C#N)c1	25613596	XSDBWBOKYKAJPG-ZDUSSCGKSA-N	264.328	3.391	30	40	CGEB	
COc1cccc(NC(=O)Nc2ccc(CC#N)cc2)c1	51606140	JYPHNAGWBTVJOB-UHFFFAOYSA-N	281.315	3.405	30	40	CGEB	
C/C(=N\Nc1cnnc(Cl)c1Cl)c1ccccc1O	104047913	MHWQXKIRCCOPRM-FRKPEAEDSA-N	297.145	3.325	30	40	CGEB	
C/C(=N\C1CCCCC1)c1c(O)c2ccccc2n(C)c1=O	100362672	YVLASXFNXRYJOH-XDHOZWIPSA-N	298.386	3.386	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)N[C@@H]1CCc2c(Cl)cccc21	56902933	WTGVMJGHZUEMSA-IINYFYTJSA-N	291.782	3.128	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)CC(F)(F)F	107908505	XNGZNICIFMJGRV-UHFFFAOYSA-N	273.258	3.006	30	40	CGEB	
O=C(/C=C/Nc1ccccc1C(=O)O)c1ccccc1	409174318	RVRHBBJVMMCACS-ZHACJKMWSA-N	267.284	3.193	30	40	CGEB	
C=CCOc1ccc(C(=O)NCCc2ccc(F)cc2)cc1	224638377	HAPFXTYSASGCSO-UHFFFAOYSA-N	299.345	3.363	30	40	CGEB	
N#Cc1cccc2c1[C@H]1C[C@@H]2C=C1I	45071105	RWOHCUVWSCIQAT-SCZZXKLOSA-N	293.107	3.462	30	40	CGEB	
COc1cc(C#Cc2ccc(C)cc2)cc(OC)c1	95631992	XVDYYFNXVSYQKO-UHFFFAOYSA-N	252.313	3.412	30	40	CGEB	
CC1=C/C(=N\C(=O)c2ccccc2)C(C)=C(Cl)C1=O	16779932	KYYNXTQNLAOQFN-SFQUDFHCSA-N	273.719	3.310	30	40	CGEB	
C#CC[C@H](OC(=O)c1ccc([S@@](C)=O)cc1)C(C)(C)C	159736436	ZRFFYUUBLHSIJV-XOBRGWDASA-N	292.400	3.019	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)cc1	103503762	XYHQLTYWIXEMPA-ZDUSSCGKSA-N	298.367	3.326	30	40	CGEB	
CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C	100669648	WZCMVJLPLZEZLZ-GZTJUZNOSA-N	287.363	3.265	30	40	CGEB	
N#CCC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1	57477983	FYWUDAMTEXYJLC-UHFFFAOYSA-N	278.617	3.091	30	40	CGEB	
COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1	100068566	LUZUAYAKZLCOCQ-BHHNFLQBSA-N	254.285	3.181	30	40	CGEB	in-vitro
CCC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2)c1	12912677	AXFWRNXXTPLLOG-UHFFFAOYSA-N	293.326	3.159	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)c(O)c2)cc1	4676012	JIRYSXJRJLZZGD-CMDGGOBGSA-N	297.310	3.207	30	40	CGEB	
Cc1noc(NC(=O)c2ccccc2C(F)(F)F)c1C#N	6921165	TZOCYEBNJPEKHJ-UHFFFAOYSA-N	295.220	3.126	30	40	CGEB	
N#Cc1ccccc1OCc1ccc(-n2cccn2)cc1	16583392	RTXCFWWYCYMLPS-UHFFFAOYSA-N	275.311	3.323	30	40	CGEB	
N#C[C@H](C(=O)CCc1cscn1)c1nc2ccccc2o1	71905021	WYDSEWAIBSEOFZ-LLVKDONJSA-N	297.339	3.093	30	40	CGEB	
COC(=O)c1ccc(Cl)c(-c2ccc(/C=N\O)o2)c1	409007026	MHUUKLMIJCSWBQ-CHHVJCJISA-N	279.679	3.195	30	40	CGEB	
O=C1C(=CC2=Cc3ccccc3OC2)C(=O)c2ccccc21	36635983	DGGDCRVNSMDEAZ-UHFFFAOYSA-N	288.302	3.468	30	40	CGEB	
CC(C)(C)OC(=O)N[C@@H](C#N)CCc1ccccc1	96295482	BKTNXDYYQUPGJW-CYBMUJFWSA-N	260.337	3.036	30	40	CGEB	
N#CCCCOc1cc(Br)ccc1F	95738536	MPZHUDIAOOSWKF-UHFFFAOYSA-N	258.090	3.271	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2F)o1	58281047	IFRDSRQAZYLWSQ-ZZXKWVIFSA-N	292.237	3.241	30	40	CGEB	
CC[C@H](NCC#N)c1ccccc1Br	95985886	LIBAADLCKQHFQV-NSHDSACASA-N	253.143	3.013	30	40	CGEB	
C=C(Cl)CSc1nnc(-c2ccoc2C)o1	40456968	PNAPLKKSBCBMLX-UHFFFAOYSA-N	256.714	3.483	30	40	CGEB	
COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1	370879	ICSZJWPSCMKODU-SFQUDFHCSA-N	269.300	3.276	30	40	CGEB	
CO/N=C1/OC(=O)OCC1(c1ccccc1)c1ccccc1	1576504	LVZCKINEZHZISZ-OBGWFSINSA-N	297.310	3.099	30	40	CGEB	
CC1CCC2(CC1)[C@H](C(=O)C(C)(C)C)C2(C#N)C#N	481883	WOEAIROFOGUOKN-AVERBVTBSA-N	258.365	3.461	30	40	CGEB	
C=C(C)CN1C(=O)S/C(=C\c2ccccc2)C1=O	2240021	KIVUQYIJSRKEPJ-WQLSENKSSA-N	259.330	3.299	30	40	CGEB	
COc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1F	11393991	IWRKBUCUUFSBMX-UHFFFAOYSA-N	299.301	3.488	30	40	CGEB	
CSc1ccc(-c2nc(=S)[nH]c(O)c2C#N)cc1	8730730	PAAZUUFLLAOOSM-UHFFFAOYSA-N	275.358	3.105	30	40	CGEB	
Cc1ccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1	39972090	YWMDVXWYLXFXBY-PBHICJAKSA-N	287.407	3.158	30	40	CGEB	
Cc1ccc([C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)c(C)c1	75786856	NTXBLCSQXBFUHU-WMZOPIPTSA-N	297.402	3.120	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@@H]2CCC[C@H](C)C2)c1	43982033	PKIAHRYNNYLOFK-GXTWGEPZSA-N	256.349	3.368	30	40	CGEB	
CCCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2	96310133	RUAGZIRSRAUNQH-QGOAFFKASA-N	263.385	3.465	30	40	CGEB	
CCN(CC)c1ccc(/C=N/n2c(C)nnc2N=[N+]=[N-])cc1	16678485	JBGGMGKWCFYFRU-MHWRWJLKSA-N	298.354	3.257	30	40	CGEB	
CCc1cc2c(N/N=C/c3ccccc3O)ncnc2s1	5477215	KKJNSSLUMPWIPN-QGMBQPNBSA-N	298.371	3.405	30	40	CGEB	
C[C@H]1CCC[C@H](C)N1/N=C/c1ccc([N+](=O)[O-])cc1	3245733	YGICDMFMXUOUDB-ZQVVPALOSA-N	261.325	3.192	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1cccnc1)C2	533991	SMDYRFAVSWONNF-RHSMWYFYSA-N	270.376	3.080	30	40	CGEB	
Cn1c(CNc2ccc(O)cc2)c(C#N)c2ccccc21	371513	WOZCNZQUARGJMM-UHFFFAOYSA-N	277.327	3.368	30	40	CGEB	
COc1cccc(/C=C\C(=O)c2ccccc2O)c1	4744211	UKFWQYIIRNXCEQ-KTKRTIGZSA-N	254.285	3.297	30	40	CGEB	
C/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1	1395088	JPYWNGCHUJGUSU-APSNUPSMSA-N	282.271	3.002	30	40	CGEB	
O=C(/C=C/c1csnn1)c1nc2ccccc2s1	44026070	DTNHDHAAMDOOLD-AATRIKPKSA-N	273.342	3.044	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc[nH]1	58158049	CFSIUSDOZBTOIQ-CXUHLZMHSA-N	256.334	3.461	30	40	CGEB	
CC(=O)c1ccccc1NCc1ccccc1C#N	36393399	WRAKEDRSKBGBTE-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
COc1ccccc1CCC(=O)OCc1cccc(C#N)c1	12816952	UXYMCGXUNOHOEN-UHFFFAOYSA-N	295.338	3.243	30	40	CGEB	
C[C@@]1(C(=O)Nc2cccc(OCC#N)c2)CC1(Cl)Cl	49297400	AQXYIESFNHFOCA-LBPRGKRZSA-N	299.157	3.111	30	40	CGEB	
COc1ccccc1NC(=O)/C=C/c1ccccc1C#N	8923897	ZNQCTGNDOIAUFT-ZHACJKMWSA-N	278.311	3.219	30	40	CGEB	
CC/N=C(/S)N1CCC(Cc2ccccc2)CC1	13827934	JNGITWNXTKDVKE-UHFFFAOYSA-N	262.422	3.247	30	40	CGEB	
CC(C)Cc1nc(C#N)c(NCc2ccc(F)cc2)o1	19861521	HQKMXENEHOLPFH-UHFFFAOYSA-N	273.311	3.496	30	40	CGEB	
Oc1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1	306145824	RPDDNRWTLIPPEI-UHFFFAOYSA-N	263.112	3.077	30	40	CGEB	
COCCOc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	44027695	BPZQGPAURKMJTJ-BJMVGYQFSA-N	298.338	3.314	30	40	CGEB	
N#Cc1cccnc1NCc1csc(Br)c1	36394023	XMXUEACALGENBR-UHFFFAOYSA-N	294.177	3.389	30	40	CGEB	
N#CCOc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1	255187443	DOOUTLAQDHATFC-UHFFFAOYSA-N	295.254	3.161	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccccc2CC)nc1C#N	256047454	MNQIEAOXEVTDDZ-UHFFFAOYSA-N	297.406	3.328	30	40	CGEB	
Cc1cccc(C(=O)/C=C\NCC(=O)c2ccccc2)c1	16349020	BSTQYDOYQLWRCI-KHPPLWFESA-N	279.339	3.164	30	40	CGEB	
O=C1C=C([C@@H](O)/C=C\c2ccccc2)C(=O)c2ccccc21	17315869	FSGXAZUBWDLDMW-MQNTZWLQSA-N	290.318	3.066	30	40	CGEB	
COc1ccc([C@@H]2C/C(=N\O)c3ccccc3O2)cc1	17327188	KTYXFISMBDNKHD-WUVIJCSQSA-N	269.300	3.397	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-]	30524071	MNKOULZRFMBCCV-UHFFFAOYSA-N	267.288	3.103	30	40	CGEB	
CCc1nc2sc(C#N)c(N)c2c2c1CCCC2	251477	OOAFJNWLNXSWAY-UHFFFAOYSA-N	257.362	3.191	30	40	CGEB	
CCCCCCCCCCSC[C@@H](N)C(=O)O	2031816	RDXUTEQYWADYJM-GFCCVEGCSA-N	261.431	3.272	30	40	CGEB	
CC1=Nc2ccccc2/C1=N\Nc1cccc(C(=O)O)c1	102584696	RIPIBSMQMUHRPS-CYVLTUHYSA-N	279.299	3.307	30	40	CGEB	
N#Cc1ccc(CN2CCC[C@H](C(F)(F)F)C2)cc1	97073448	TUFWMAXFCILNMH-ZDUSSCGKSA-N	268.282	3.333	30	40	CGEB	
F[C@@H]1O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100483874	PVWZPUCUQYDJMI-JCYAYHJZSA-N	298.051	3.446	30	40	CGEB	
N#C[C@H](c1ccccc1F)N1CCO[C@H](c2ccccc2)C1	106540544	BDXJVJQVZQPAFU-MSOLQXFVSA-N	296.345	3.464	30	40	CGEB	
COc1ccccc1[C@H](C)NC(=O)c1cccc(C#N)c1	6309388	PIHKWFALPDXLCT-LBPRGKRZSA-N	280.327	3.058	30	40	CGEB	
N#Cc1cccc(COc2ccc(N3CCCC3=O)cc2)c1	14167054	KPTDVIWTNPJHAK-UHFFFAOYSA-N	292.338	3.264	30	40	CGEB	
Cc1cccc(CO/N=C/c2cccc([N+](=O)[O-])c2)c1	14217296	PYPJMVXESPFDPF-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
CCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N	8227389	TUVQVBWORRTUIT-SOFGYWHQSA-N	299.330	3.166	30	40	CGEB	
CC(=O)c1sc(N/N=C/c2ccc(C)cc2)nc1C	8684363	QQZDCLCEKRBMOS-OVCLIPMQSA-N	273.361	3.409	30	40	CGEB	
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1	97203400	ZEBSCDPBYBPWIM-UHFFFAOYSA-N	294.402	3.154	30	40	CGEB	
CCOC(=O)c1ccc(Nc2ccc(N)cc2C#N)cc1	408712725	LIHHZQGBZFYCQI-UHFFFAOYSA-N	281.315	3.061	30	40	CGEB	
N#C[C@H](Cc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]	3845554	BPUVEDZKPQPGCC-LBPRGKRZSA-N	297.270	3.353	30	40	CGEB	biogenic
CCCCn1nc(OCc2ccccc2C)c(C#N)c1N	225832171	UNWCLQKVLDNFQF-UHFFFAOYSA-N	284.363	3.025	30	40	CGEB	
CCCCn1cc(C/N=C(/O)N2CC[C@@H](CC)C2)c(C)n1	330647818	JQCSRWYZHJCAEO-CQSZACIVSA-N	292.427	3.138	30	40	CGEB	
N#Cc1cc(-c2cccc(Br)c2)oc1N	90563094	VDDSEWSKALNCSK-UHFFFAOYSA-N	263.094	3.163	30	40	CGEB	
CCCCCCCc1c(C)nc(SCC(=O)O)nc1O	98043527	XTUPAZVCOQOUMY-UHFFFAOYSA-N	298.408	3.180	30	40	CGEB	
Cc1ccc(/C=N\n2c(S)nnc2-c2ccccc2)o1	439781	AKVXYPCEAUXPPH-DHDCSXOGSA-N	284.344	3.017	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1ccccc1C	11859985	LNGVAHHPPQTPJB-YVLHZVERSA-N	271.316	3.391	30	40	CGEB	
N#CC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1	61585137	ZOXSISUBZJLAKL-UHFFFAOYSA-N	296.292	3.010	30	40	CGEB	
N#Cc1ccc(Oc2ccc(N3C(=O)CCC3=O)cc2)cc1	34282	WCXDQMUSLWLLKH-UHFFFAOYSA-N	292.294	3.004	30	40	CGEB	
O=C(Oc1ccc(/C=N/O)cc1)c1ccc(Cl)cc1	17086144	BGCZNFZJANXVKF-CXUHLZMHSA-N	275.691	3.367	30	40	CGEB	
CCCCCCCCn1c(=S)[nH]cc(C#N)c1=N	1690600	ORVNISWWRRHKRB-UHFFFAOYSA-N	264.398	3.257	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	102196853	VQEPEYAAGGUCSA-XTBFLFJDSA-N	268.360	3.113	30	40	CGEB	
C=CCOc1ccccc1NC(=O)c1cc(CCC)n[nH]1	4945558	DZZFMMOAAXSJCU-UHFFFAOYSA-N	285.347	3.179	30	40	CGEB	
C#CCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C	24587522	UQJYODDDHSMHGD-UHFFFAOYSA-N	290.775	3.135	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2ccc(Cl)s2)cn1	49151333	MLRUYCFOZMBGND-DUXPYHPUSA-N	252.726	3.031	30	40	CGEB	
COC(=O)c1ccc(N/C=C2\CCC[C@H](C)C2=O)cc1	409177961	FIMMPWFWERWWGK-CDDSVFCYSA-N	273.332	3.158	30	40	CGEB	
CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cccc(C)c1O2	40545324	WXYGZUSVDRHAAV-MRXNPFEDSA-N	271.316	3.293	30	40	CGEB	
COC(=O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	228965028	BTGATCAQKTUFHM-UHFFFAOYSA-N	276.107	3.048	30	40	CGEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC(C)C)nc1	225941953	AQHNSSXBMACESO-UHFFFAOYSA-N	262.353	3.410	30	40	CGEB	
Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CCC#N)n1	95438945	LJJLDOGLSVXQCT-UHFFFAOYSA-N	281.146	3.474	30	40	CGEB	
CC(C)[C@@H]1CO[C@]2(CCN(c3ccc(C#N)cc3)C2)C1	96072035	SFYUUHQBIQNCTQ-DOTOQJQBSA-N	270.376	3.200	30	40	CGEB	
COc1ccc(F)cc1[C@@H](C)Nc1cc(C#N)ccn1	330031799	DMHIKVCUBHLGNG-SNVBAGLBSA-N	271.295	3.274	30	40	CGEB	
C=CCN(Cc1nc(C2CC2)no1)Cc1cccs1	44713977	BSZOOTMGRTUEGM-UHFFFAOYSA-N	275.377	3.197	30	40	CGEB	
Cc1ccc2c(c1)/C(=C/C(=O)c1ccccc1)C(=O)N2	33860	PLAVBMBFVMUSER-UVTDQMKNSA-N	263.296	3.213	30	40	CGEB	
COc1ccc(C2=C(N)c3c(Cl)cccc3C2=O)cc1	1650328	CRBQWDWMELQVCD-UHFFFAOYSA-N	285.730	3.372	30	40	CGEB	
C[C@H]1CCC[C@H](C)N1C(=O)/C=C/c1cccc(C#N)c1	103367104	VPFRYNLADYKSDL-KYXFNPKGSA-N	268.360	3.361	30	40	CGEB	
COc1ccc([C@H](C)NCc2cccc(C#N)c2)c(OC)c1	42230537	SXSVVTGBWDOINE-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
CN(C)c1oc(/C=N/c2ccco2)cc1Br	59104786	QIUIZZRHJMFPDG-NTUHNPAUSA-N	283.125	3.452	30	40	CGEB	
C=CC[C@@H]1C(=O)c2ccccc2[C@]1(O)c1ccccc1	1426140	UULVLFGFNGPQTQ-SJLPKXTDSA-N	264.324	3.311	30	40	CGEB	
CCCCCCCCCCCCNC(=O)[C@H](C)O	104179301	RXDLDIAVKHIASM-AWEZNQCLSA-N	257.418	3.404	30	40	CGEB	
CC[N+](C)(CC)CC(=O)Nc1c(C)cc(C)cc1C	1843545	WSPIHQRKKHQDNU-UHFFFAOYSA-O	263.405	3.037	30	40	CGEB	
Cc1ccccc1C(=O)OCCOc1ccc(C#N)cc1	10862451	OJVUSSNSRCIIOZ-UHFFFAOYSA-N	281.311	3.103	30	40	CGEB	
C=CCNC(=O)[C@H](C)Nc1ccc2c3c(cccc13)CC2	28800282	DARNEUDBXWSWEN-LBPRGKRZSA-N	280.371	3.041	30	40	CGEB	
Cc1nnc(SC[C@@H](C#N)CCC#N)n1-c1ccccc1	7034274	HWCGVFDHJWTIJT-CYBMUJFWSA-N	297.387	3.111	30	40	CGEB	
C=CCNC(=S)Nc1cc2ncccc2c2cccnc12	408976745	RYFSLWFTIZBLKL-UHFFFAOYSA-N	294.383	3.255	30	40	CGEB	
CC(C)n1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2	225886105	QUKCFRRLLIAPKH-UHFFFAOYSA-N	285.303	3.044	30	40	CGEB	
CSc1nn2c(-c3ccccc3)cc(C)nc2c1C#N	138246426	ITGTZJDNMPCMSG-UHFFFAOYSA-N	280.356	3.298	30	40	CGEB	
CCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1	225851315	OPHRDOCYQRDWFQ-UHFFFAOYSA-N	259.740	3.206	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2nc3ccccc3[nH]2)nc1	96466141	PQDLCBMXGWWYLL-OAHLLOKOSA-N	289.342	3.171	30	40	CGEB	
O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)OCCCO2	13096650	QXWGPQHUSLDSSD-FNORWQNLSA-N	296.322	3.450	30	40	CGEB	
C=CCN1C(=O)S/C(=C/C=C/c2ccco2)C1=O	15227160	REMYUMOOMRLJCM-RBMCBPMHSA-N	261.302	3.058	30	40	CGEB	
C=CCNC(=O)c1ccc(COc2cc(C)ccc2C)o1	28236326	AOBVVDXLHJFIRT-UHFFFAOYSA-N	285.343	3.391	30	40	CGEB	
CCC[C@@H](O)C#C[C@](C)(O)c1ccc2ccccc2c1	3156551	KBVCLWTWULUYFW-MSOLQXFVSA-N	268.356	3.212	30	40	CGEB	
Fc1ccc(/C(=N\Cc2ccccc2)N2CCOCC2)cc1	104317970	BAQASOCKSAZCAP-CZIZESTLSA-N	298.361	3.105	30	40	CGEB	
C[C@H](Oc1ccccc1C#N)C(=O)N1[C@@H](C)CCC[C@H]1C	36476330	NXKHQJIBEWOUGS-MJBXVCDLSA-N	286.375	3.115	30	40	CGEB	
C=CCn1c(S[C@H](C)C#N)nnc1-c1cccc(C)c1	3400811	SMBAQIYVRDNNOR-GFCCVEGCSA-N	284.388	3.444	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)c(F)c1	15695811	DQLUABBMCURSLP-JTQLQIEISA-N	286.281	3.327	30	40	CGEB	
C=CCc1cc(C(=O)N2CCC(C)CC2)ccc1OC	408705271	AVNVYWIGDQTYIF-UHFFFAOYSA-N	273.376	3.296	30	40	CGEB	
COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(O)cc1)C2	85879868	LGXVAGGDJBJDIA-QPEQYQDCSA-N	296.322	3.232	30	40	CGEB	biogenic
CC(C)(C)n1nc(Cc2ccc(Cl)cc2)c(C#N)c1N	225835173	LTZOZXUKVAVLAP-UHFFFAOYSA-N	288.782	3.336	30	40	CGEB	
Cc1ccn2c(/C=C/C(=O)c3cnn(C(C)C)c3)cnc2c1	96424784	BYYJUBFZJHONLG-SNAWJCMRSA-N	294.358	3.316	30	40	CGEB	
N#CC[C@H](Nc1ncc([N+](=O)[O-])s1)c1ccccc1	330032904	UHVGCPAPBIVSLJ-JTQLQIEISA-N	274.305	3.118	30	40	CGEB	
CCCCOCC(=O)Nc1cc(C#N)ccc1SC	95960229	YFZBMVBBDALLHZ-UHFFFAOYSA-N	278.377	3.035	30	40	CGEB	
COc1cc(/C=C\C(=O)c2cc(F)ccc2O)ccc1O	97439023	FMEQRZWKCUESAZ-DJWKRKHSSA-N	288.274	3.142	30	40	CGEB	
Cc1cc(C)c(C#N)c(N2CCC(C(F)(F)F)CC2)n1	88421954	ORRUOXIARYLBHW-UHFFFAOYSA-N	283.297	3.349	30	40	CGEB	
N#CC/C(=C1\C(N)=NN=C1c1ccccc1)c1ccccc1	19204485	ITKJDBSBAVWJLH-FOCLMDBBSA-N	286.338	3.129	30	40	CGEB	
Sc1nnc(-c2ccccc2)n1/N=C\c1cccs1	6283344	IPOYPASHMASOHF-ZROIWOOFSA-N	286.385	3.178	30	40	CGEB	
CCCCC[C@H]1/C(=N/OC(C)=O)CC[C@@H]1CC(=O)OC	12653227	UOKKDVAEKABFRY-NDCYMYPRSA-N	283.368	3.075	30	40	CGEB	
COc1ccccc1C(=O)/C=C/c1cccc(OC)c1O	2060993562	BCYGEHGLIMTFJI-ZHACJKMWSA-N	284.311	3.306	30	40	CGEB	
O=C(O)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1	59138264	SYJJYNGDOVRBHZ-GZTJUZNOSA-N	284.315	3.329	30	40	CGEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C	13402197	OMNJXFSXEYYSRY-JYRVWZFOSA-N	280.284	3.337	30	40	CGEB	
Cc1cc(C(F)(F)F)nc2sc(C#N)c(N)c12	4245377	QQKTZQISUUIPCV-UHFFFAOYSA-N	257.240	3.077	30	40	CGEB	
N#Cc1c(Cl)nsc1N/N=C/c1ccccc1	4320781	NFTJRSAYSYEXQP-VGOFMYFVSA-N	262.725	3.114	30	40	CGEB	
S=C(NCCc1ccccc1)NN=C1CCCCCC1	5416370	SPKSSALBHLGZDX-UHFFFAOYSA-N	289.448	3.403	30	40	CGEB	
N#Cc1ccccc1COC(=O)/C=C/c1cccs1	7490120	AXGUZJGRAGARFJ-BQYQJAHWSA-N	269.325	3.376	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1cc(Br)ccc1Cl	7814788	OBWVARLIOXSEBT-LURJTMIESA-N	288.528	3.171	30	40	CGEB	
O=C(OCC#Cc1ccccc1)c1cc2c(s1)CCC2	95364988	YBGLLQIUTQTFHF-UHFFFAOYSA-N	282.364	3.445	30	40	CGEB	
CC(C)(C)OC(=O)NC1(CC=O)CCCCCC1	72481771	BLBUFUSWCASKSV-UHFFFAOYSA-N	255.358	3.193	30	40	CGEB	
C[C@H](C[C@@H](O)c1ccco1)Nc1ccc(F)cc1C#N	95449455	OZRWYQSCKQGBAI-QMTHXVAHSA-N	274.295	3.214	30	40	CGEB	
CC(C)C(/C=C\c1ccc(Cl)cc1)=N/N/C(S)=N/N	5715220	VTLQMLSUPNJTPZ-SPXLJXCNSA-N	296.827	3.114	30	40	CGEB	
N#Cc1ccc(NCCc2cccs2)c([N+](=O)[O-])c1	32534326	NADNMQFLBNMXHG-UHFFFAOYSA-N	273.317	3.183	30	40	CGEB	
CCCc1noc([C@@H](C)N(C)Cc2ccc(C#N)cc2)n1	46530498	RKPUWJSLMGORMQ-GFCCVEGCSA-N	284.363	3.087	30	40	CGEB	
C[C@H](NCc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2	52658429	LZPLZRAKSPOSLE-ZDUSSCGKSA-N	294.354	3.180	30	40	CGEB	
C=C1[C@@H]2c3ccccc3O[C@@H]1ON2c1ccccc1	102945537	RISQKOIRISDKFS-HZPDHXFCSA-N	251.285	3.454	30	40	CGEB	
O=S(=O)(Cc1ccccc1)/N=C\c1ccc(Cl)cc1	104201215	RKAXLJIIVJZDEH-YBEGLDIGSA-N	293.775	3.289	30	40	CGEB	
COc1cc(OCc2ccccc2)ccc1CC#N	115228840	GZVNHUHLRQTJMW-UHFFFAOYSA-N	253.301	3.340	30	40	CGEB	
CN(Cc1ccccc1)C(=O)/C=C/c1ccccc1C#N	48375302	ZSMPBLGJXFSTRK-VAWYXSNFSA-N	276.339	3.230	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)Nc1ccc(OC)cc1	63813843	WEVPVEPABDSZFC-UHFFFAOYSA-N	288.269	3.277	30	40	CGEB	
CN(CC#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl	89335284	JHXFBDUCRIKWKR-MNOVXSKESA-N	283.158	3.079	30	40	CGEB	
COc1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1	193969	BPKKICAYZSWXLF-QGOAFFKASA-N	279.343	3.338	30	40	CGEB	
C[N+]1(CC(=O)c2ccccc2)CCc2ccccc2C1	1667032	JBIYBTTWLKQMFZ-UHFFFAOYSA-N	266.364	3.072	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2CCC(C)CC2)cc1	1680948	ZXEYWAUEJYOOIU-UHFFFAOYSA-N	268.378	3.279	30	40	CGEB	
COc1ccc([C@@H](C)NCc2cccc(C#N)c2)c(OC)c1	42230539	SXSVVTGBWDOINE-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
C#Cc1cccc(NCc2nc(-c3ccsc3)no2)c1	23902002	GVIJBDUDVHGONY-UHFFFAOYSA-N	281.340	3.392	30	40	CGEB	
C=CCn1c(C)nnc1SCCOc1cccc(C)c1	47822103	CQBXARKVSTZABW-UHFFFAOYSA-N	289.404	3.252	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1ccccc1-n1cccn1	58341487	KJPOTNQLLJTZLV-CMDGGOBGSA-N	275.311	3.163	30	40	CGEB	
C=C(C)Cc1c(C)nc(SCc2ccccc2)[nH]c1=O	16844308	JDWLPEKQDVVUKY-UHFFFAOYSA-N	286.400	3.489	30	40	CGEB	
C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1	12954138	NDEPRKWVQUHYJN-WQRHYEAKSA-N	259.284	3.036	30	40	CGEB	
C[C@H](C#N)CN(C)Cc1c(Cl)ccc2cccnc12	49001424	QZPPQVQOMPXDNF-LLVKDONJSA-N	273.767	3.480	30	40	CGEB	
C/C(=N\N=C\c1ccccc1O)c1cccc([N+](=O)[O-])c1	4579641	SFEIIDXLCJEUOB-OTYYAQKOSA-N	283.287	3.144	30	40	CGEB	
CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C	14444991	HIEJMYXUMUNVKS-NCFRWKGYSA-N	276.376	3.446	30	40	CGEB	biogenic
N#Cc1ccccc1OCC(=O)NCCCC1CCCC1	29179946	XJFKZHPOLIJLBS-UHFFFAOYSA-N	286.375	3.024	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	7718080	UWLUYCAMCMIRGK-KRXBUXKQSA-N	299.282	3.205	30	40	CGEB	
COc1ccc2ccccc2c1/C=C1/C(=O)C2CCN1CC2	16227878	NAKVBCOIZHSAEM-ATVHPVEESA-N	293.366	3.484	30	40	CGEB	
C=CCN(Cc1cccc(C)n1)Cc1cccc(C)n1	84229419	CVPALINOIQVWJQ-UHFFFAOYSA-N	267.376	3.282	30	40	CGEB	
CC(C)C[C@H](OC(=O)c1cc(C#N)cn1C)c1ccccn1	89821048	DZPSHLBSEMDLOC-INIZCTEOSA-N	297.358	3.236	30	40	CGEB	
O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(Cl)c1	409076461	ANWLWAVJMSIRBZ-WQLSENKSSA-N	299.713	3.390	30	40	CGEB	
COc1ccc(CN/N=C(\C)c2cccs2)cc1OC	216055096	DVLJNRQBQUTZOQ-GZTJUZNOSA-N	290.388	3.279	30	40	CGEB	
C[C@@H](CNc1oc(C(C)(C)C)nc1C#N)N1CCCCC1	72238469	POJOMIHOWHRGAT-LBPRGKRZSA-N	290.411	3.130	30	40	CGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1CC(C)C	225855622	BQUBXATYOAHRMJ-UHFFFAOYSA-N	267.376	3.497	30	40	CGEB	
CC(C)Cc1c(N)cc(C#N)n1CCOc1ccccc1	225861322	JHOFWBBQMVTDKL-UHFFFAOYSA-N	283.375	3.219	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(C)ccc2OC)c1	51769455	COGMNCITRADBFP-UHFFFAOYSA-N	265.312	3.237	30	40	CGEB	
O=C1C=C/C(=N\Nc2ccccc2F)c2ccccc21	5776179	GBEKHDOBVCUHGH-NBVRZTHBSA-N	266.275	3.394	30	40	CGEB	
C[N+](C)(C)Cc1ccccc1/C(=N/O)c1ccccc1	17424155	PDHGKNQRPRZZLV-ISLYRVAYSA-O	269.368	3.119	30	40	CGEB	
CC[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1	40098545	YAYVNNDIYXOQIK-GFCCVEGCSA-N	257.337	3.212	30	40	CGEB	
Cc1ccc(Cl)c2c1NC(=O)/C2=N/Nc1ccccc1	100504987	PLVFYUYIIJKTOF-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
CC1CCN(c2oc(-c3ccccc3)nc2C#N)CC1	65764	ITFQUTWGARPBTB-UHFFFAOYSA-N	267.332	3.450	30	40	CGEB	
CSC1=N[C@]2(C)CCCC[C@H]2C12C=CC(=O)C=C2	105453	QZGUKGVZDFXMFU-TZMCWYRMSA-N	261.390	3.392	30	40	CGEB	
O=C(C[n+]1ccccc1Cl)c1ccc2c(c1)CCCC2	1669551	XKIHLBVNBMMVJI-UHFFFAOYSA-N	286.782	3.389	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1	32819517	HPFDQTSPTHJNDX-ZBFHGGJFSA-N	268.360	3.353	30	40	CGEB	
CC(/C=C\c1ccc(Cl)c(Cl)c1)=N/NC(N)=S	8655490	QGNPTXJJOGCUFV-LYRYJLPUSA-N	288.203	3.216	30	40	CGEB	
C[C@H]1C[C@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1	42622037	RAKBIQARDZJBKX-SUMWQHHRSA-N	276.339	3.076	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C#N)c2)cc1F	13005428	TZGYEHLLKBBQDY-LBPRGKRZSA-N	298.317	3.412	30	40	CGEB	
CS/C(=N\C#N)NOCc1c(Cl)cccc1Cl	5211204	PZTMVGCPKFCXIX-UHFFFAOYSA-N	290.175	3.215	30	40	CGEB	
C=CC(=O)C#CC#CC[C@@H]1O[C@H]1CCCCCCC	70451103	WIONCQLWGYLTME-IRXDYDNUSA-N	258.361	3.266	30	40	CGEB	endogenous,in-man
C=CCc1ccc(OCC[C@@H]2CCCNC2)c(OC)c1	42771236	GKVHCRQUPDNVLD-HNNXBMFYSA-N	275.392	3.192	30	40	CGEB	
N#Cc1cccc(CN[C@@H]2CCOc3ccccc32)c1	22816795	QYFPTQWUVRVNPB-MRXNPFEDSA-N	264.328	3.172	30	40	CGEB	
COc1ccccc1Oc1ccc(CNC(=O)CC#N)cc1	11961098	FYPQWWARNIHYKC-UHFFFAOYSA-N	296.326	3.017	30	40	CGEB	
N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2	502278	YEJWXQRCGCEKFL-UHFFFAOYSA-N	286.331	3.500	30	40	CGEB	
C[C@@H](CC#N)NC(=O)c1ccnc(SC(C)(C)C)c1	97048219	AJGBZYXVROTLQV-JTQLQIEISA-N	277.393	3.004	30	40	CGEB	
C=CCNc1oc(COc2ccccc2Cl)nc1C#N	1805368	JNZSWYURDBRAQP-UHFFFAOYSA-N	289.722	3.377	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)/C=C2\CC[C@@H](C)C2)n1	84268005	FSXOHQCPDGXNQE-HROSGQAOSA-N	260.362	3.374	30	40	CGEB	
C=CCNc1nc(-c2ccc(OC)cc2OC)cs1	2314037	QHWWLIXAJPGTIU-UHFFFAOYSA-N	276.361	3.425	30	40	CGEB	
C[C@@H](Cc1ccccc1)N[C@@H](C#N)c1ccccc1	26892695	NFHVTCJKAHYEQN-YOEHRIQHSA-N	250.345	3.472	30	40	CGEB	in-man
C=C(C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1	26897558	GRYISIULMJKOLF-FZMZJTMJSA-N	258.317	3.469	30	40	CGEB	
C=C(Cl)CN(C)[C@@H](c1ccc(F)cc1)c1ncccn1	95431946	VGCFUCJYTHNLPL-AWEZNQCLSA-N	291.757	3.389	30	40	CGEB	
COc1ccc(O)c(/C=N/c2oc(C)c(C)c2C#N)c1	408955875	PMRBOKIAVBKDLT-CAOOACKPSA-N	270.288	3.233	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1	225853480	XCHXWWBERBSNMH-UHFFFAOYSA-N	271.751	3.372	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(F)ccc1OC	95633636	UHSYGPBLGUAAFN-MLGOLLRUSA-N	264.340	3.373	30	40	CGEB	
C=CCn1c(SCC(=C)Cl)nnc1C1CC1	47822249	PVLFYENHPWKGOS-UHFFFAOYSA-N	255.774	3.186	30	40	CGEB	
COC1=C/C(=C\C=C/c2ccccc2)C(OC)=CC1=O	17062737	ZDVSZFUPSXRHKO-KBFXXWBJSA-N	268.312	3.270	30	40	CGEB	
Cc1ccc(CCC(=O)Nc2ccc(C#N)cc2)o1	140520	FVKHGFOIJYGNQO-UHFFFAOYSA-N	254.289	3.031	30	40	CGEB	
CO[C@@H]1C=C[C@@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N	340857	HSQRNZAXHVEEGQ-FVQBIDKESA-N	266.344	3.199	30	40	CGEB	
COc1ccc(/N=C(/c2ccccc2)N2CCOCC2)cc1	106057547	JFXXUTVQFVZXFX-HNENSFHCSA-N	296.370	3.106	30	40	CGEB	
N#Cc1ccccc1NC(=O)CSc1ccccc1	3224714	ASNRQPTUDMGQJE-UHFFFAOYSA-N	268.341	3.289	30	40	CGEB	
CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N	1398217	KPHVHDJMBYAUEL-UHFFFAOYSA-N	276.390	3.159	30	40	CGEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(Cl)ccc1-2	104081827	GTVIOMFPUBELIT-SQFISAMPSA-N	274.663	3.455	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1cc(F)c(F)c(F)c1F	65608965	FQSXZFIVDUQVIF-UHFFFAOYSA-N	275.245	3.281	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1O	7058167	LCFQCHVCMUAICK-KRXBUXKQSA-N	272.275	3.436	30	40	CGEB	
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1	7743946	JCQOCMUNXZEJCC-JXMROGBWSA-N	281.311	3.247	30	40	CGEB	
C=CCCOC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O	95408923	LVAOBCNWQWTJTB-UHFFFAOYSA-N	283.327	3.083	30	40	CGEB	
C=C(C)COCCNC(=O)Nc1ccc(C)cc1C	89614113	YRWFPLWETRAINF-UHFFFAOYSA-N	262.353	3.018	30	40	CGEB	
CC[C@H](C)Oc1ccc(NC(=O)C(C)(C)OC)c(C#N)c1	225789617	OEJWYCVVGSVFJG-NSHDSACASA-N	290.363	3.099	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1ccc(F)c(Cl)c1	95632854	HQLLKXKMROJLHR-SNVBAGLBSA-N	256.704	3.230	30	40	CGEB	
C=CC[C@@H](CC)NC(=O)Nc1ccc(Cn2ccnc2)cc1	390835055	BTTCWVNRJSQYDV-OAHLLOKOSA-N	298.390	3.408	30	40	CGEB	
Cc1cc(/C=N/NC(N)=S)c(C)c2c1oc1ccccc12	1727459	WYGNEYQGRRRCEB-QGMBQPNBSA-N	297.383	3.370	30	40	CGEB	
COC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(C)=O	248046	YHDKLRBHEMIDHZ-UITAMQMPSA-N	273.115	3.139	30	40	CGEB	
C#C[C@](C)(CC)NC(=O)/C=C/c1ccccc1Cl	108224	JFUOAVGCHYHUMG-AUECHBEKSA-N	261.752	3.271	30	40	CGEB	
COc1ccc(/C=C/C(=O)Nc2ccccc2C#N)cc1	570215	FKRONPYWCJLHMN-DHZHZOJOSA-N	278.311	3.219	30	40	CGEB	
C[C@@H](CC/N=C/c1ccccc1O)/N=C\c1ccccc1O	104032188	DBLMGXQSGABYJB-NLSGLDRZSA-N	296.370	3.414	30	40	CGEB	
COC(=O)c1ccccc1N/C=C\C(=O)c1ccccc1	100392244	SBESDARNKAXZFH-QXMHVHEDSA-N	281.311	3.282	30	40	CGEB	
COc1cc(C(=O)Nc2cccc(C#N)c2)cc(OC)c1C	3344628	GUWMQGCTOSJWIP-UHFFFAOYSA-N	296.326	3.136	30	40	CGEB	
COc1cc(/C=N/N2[C@H](C)CCC[C@H]2C)cc(OC)c1O	5505419	CVZVLRVUYJAWQL-SYRODZOTSA-N	292.379	3.006	30	40	CGEB	
C/C(=N\Nc1ccccn1)c1ccc(-n2ccnc2)cc1	5901251	SFCKSCFDPSBWSV-CPNJWEJPSA-N	277.331	3.103	30	40	CGEB	
Cc1oc(C)c(C(=O)Nc2ccc(OCC#N)cc2)c1C	15766234	KVWIOMLCSYOTHN-UHFFFAOYSA-N	284.315	3.360	30	40	CGEB	
C[C@H](CC#N)N1CC[C@H](Oc2ccccc2Cl)C1	95973192	KLHZKOHIEYCDNF-NEPJUHHUSA-N	264.756	3.095	30	40	CGEB	
CCOc1cccc(/C=N/c2cccc(C(=O)OC)c2)c1O	22728566	BRJZRPVHEPIJCX-WOJGMQOQSA-N	299.326	3.328	30	40	CGEB	
C=C(Br)Cc1ccc(C2OCCO2)s1	43209551	NXVGUUWFEGWGRU-UHFFFAOYSA-N	275.167	3.245	30	40	CGEB	
C/C(CC(N)(C(F)(F)F)C(F)(F)F)=N\C(C)C	33369304	GZWNEFVEOHHCJR-UBKPWBPPSA-N	264.213	3.068	30	40	CGEB	
CCO/N=C1/CC(C)(C)Cc2[nH]c(C(=O)OCC)c(C)c21	102393804	GEPARIGJICIRGU-PDGQHHTCSA-N	292.379	3.213	30	40	CGEB	
C[C@@]12O[C@H]1[C@@H]1CC[C@H]2c2c(F)c(F)c(F)c(F)c21	104290930	VMDNORXQFPJGEC-BDTFVVQJSA-N	258.214	3.375	30	40	CGEB	
COc1ccc(NC(=O)[C@H](C#N)Cc2ccsc2)cc1	57523370	IUFQRMJZRDEXNO-LBPRGKRZSA-N	286.356	3.078	30	40	CGEB	
CC1(C)OB(/C=C/c2cccc(C=O)c2)OC1(C)C	170027209	AYHHLGOKVQPHGU-CMDGGOBGSA-N	258.126	3.144	30	40	CGEB	
CCNc1oc(COc2ccccc2Cl)nc1C#N	2205941	DRLWFJSATWQEIG-UHFFFAOYSA-N	277.711	3.210	30	40	CGEB	
C[C@@H](c1ccc(F)cc1)N(C)c1ccc(C#N)cn1	48399121	PNSGJTYGSROXMI-NSHDSACASA-N	255.296	3.290	30	40	CGEB	
Cn1cccc1[C@@H]1CCCN1Cc1ccc(C#N)cc1	9112946	PFYFVDYHIHKXKS-KRWDZBQOSA-N	265.360	3.234	30	40	CGEB	
C[C@@H](OC(=O)c1cccc(C#N)c1)C(=O)c1ccc(F)cc1	7395728	XXTBYNXKMYSDJW-LLVKDONJSA-N	297.285	3.126	30	40	CGEB	
Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N	176451486	RTWBPOAVPPGFOP-UHFFFAOYSA-N	281.146	3.001	30	40	CGEB	
CC1=CCC[C@H](C)[C@@H]1CN(CCC#N)C[C@@H]1CCOC1	225514108	ODFYCODYORYLRZ-YESZJQIVSA-N	276.424	3.231	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccccc1OC(F)(F)F	95633912	VVZSCNWRBNPRLS-NSHDSACASA-N	288.265	3.336	30	40	CGEB	
CCOCCCCNC(=O)Nc1ccc(C#N)c(Cl)c1	48508031	VOPLUWSXSILQGJ-UHFFFAOYSA-N	295.770	3.150	30	40	CGEB	
COc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1O	13137336	MVIINFNBVZHXFF-FNORWQNLSA-N	270.284	3.003	30	40	CGEB	
O=C1C=C2c3ccc4cc(O)ccc4c3CC[C@@H]2C1	17014551	HFKBRLSBDDMBAJ-LLVKDONJSA-N	250.297	3.464	30	40	CGEB	
CC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C	20219164	JBTWKOOVWKWJTB-UHFFFAOYSA-N	279.343	3.101	30	40	CGEB	
CCOc1ccc(/C=N\C[C@H]2COc3ccccc3O2)cc1	100243490	HLBJJVAXZJXIOJ-YLRSXTQRSA-N	297.354	3.344	30	40	CGEB	
CCCc1n[nH]c(S[C@@H](C#N)Cc2ccc(C)cc2)n1	31795542	XHGSJNYUMLNMBX-CYBMUJFWSA-N	286.404	3.293	30	40	CGEB	
COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O	1626802	LETGFRZUYFTHIV-UHFFFAOYSA-N	277.279	3.265	30	40	CGEB	
COc1cc(C)c(COc2ccc(C#N)cc2)cc1OC	7890312	XHUXDUKLIWONNE-UHFFFAOYSA-N	283.327	3.463	30	40	CGEB	
CCCCCc1nnc(N[C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)s1	100950478	SCSMHRULPPGBNQ-MBSXZHOWSA-N	294.424	3.311	30	40	CGEB	
Clc1ccc(CN/N=C/c2ccc3c(c2)OCO3)cc1	10118899	KREAAOOHBXNKNY-GIJQJNRQSA-N	288.734	3.192	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1ccc(-c2ccco2)nc1C	66645227	FJGIOBNBOWFBTH-MRXNPFEDSA-N	283.331	3.072	30	40	CGEB	
CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2)s1	17746662	OMKHAXPFMLMOMI-LZYBPNLTSA-N	293.779	3.249	30	40	CGEB	
COCCCC(=O)[C@H](C#N)c1nc2cc(F)ccc2s1	95389711	PVOPKHZAPQAKTO-JTQLQIEISA-N	292.335	3.038	30	40	CGEB	
CN(C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1(C#N)CCC1	95393080	FESXRCUUTSFNGF-ZIAGYGMSSA-N	288.778	3.348	30	40	CGEB	
O=C1C=C(/N=C/c2ccccc2)C(=O)c2ccccc21	255187357	CYTGADIFAKXNLQ-WOJGMQOQSA-N	261.280	3.069	30	40	CGEB	
N#CCN(C(=O)c1cc2cc(Cl)ccc2o1)C1CC1	49426144	SVNXMKRFUDWFCK-UHFFFAOYSA-N	274.707	3.214	30	40	CGEB	
Fc1ccccc1/C=N/NC(=S)Nc1ccccc1	14014063	QWIPQSKPRJVYFB-MHWRWJLKSA-N	273.336	3.146	30	40	CGEB	
C#CCn1/c(=N/C(=O)c2cccs2)sc2ccccc21	100875176	OOUCQUWYXSZNEU-NXVVXOECSA-N	298.392	3.139	30	40	CGEB	
Cc1ccc(C#CC[N+](C)(C)CC#Cc2ccccc2)cc1	3176005	DWXIAYSUYCJQSF-UHFFFAOYSA-N	288.414	3.475	30	40	CGEB	
O=C(O/N=C1/CCCc2occc21)c1ccc(F)cc1	6221391	FBJFPAFRLYRXIX-LGMDPLHJSA-N	273.263	3.316	30	40	CGEB	
O=C(O)c1ccc(N/N=C/c2cccc3cccnc23)cc1	5562391	PNOSERZHRKSFFX-YBFXNURJSA-N	291.310	3.379	30	40	CGEB	
C=CCn1c([C@H](CC(C)C)C[C@@H](C)O)n[nH]c1=S	5817358	LEGLSVUVSHFHNC-GHMZBOCLSA-N	269.414	3.027	30	40	CGEB	
Cc1cc(/C=N/c2cccc(C(=O)O)c2)c(C)n1C	408786666	UKQHAVGQKYFJKL-CXUHLZMHSA-N	256.305	3.091	30	40	CGEB	
CC(=O)Nc1nnc(S[C@H](C#N)C2CCCCC2)s1	71908698	CTFIZGNTLBERFW-SNVBAGLBSA-N	296.421	3.061	30	40	CGEB	
N#Cc1cccnc1NCCOC1CCCCCC1	265477282	KLGFKHBBKWPNTO-UHFFFAOYSA-N	259.353	3.105	30	40	CGEB	
COc1ccc([C@H](C#N)Nc2ccccc2OC)cc1	531053	FGABQOBKYNDIFH-HNNXBMFYSA-N	268.316	3.381	30	40	CGEB	
NO[S@](=O)c1ccc(/N=C\C=C\c2ccccc2)cc1	4523374	XKTRMIWBEAXGAU-FQEFKQMESA-N	286.356	3.015	30	40	CGEB	
CCCCCCCC[S@@](=O)CCCCC(=O)O	100246022	CLOFVXGPZXCKLU-KRWDZBQOSA-N	262.415	3.351	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1ccc(C(C)C)cc1	100415394	OAJLWJKMNZOECZ-VBKFSLOCSA-N	268.744	3.337	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)c1	103503968	GLKJDTIJFQHHDD-ZDUSSCGKSA-N	298.367	3.326	30	40	CGEB	
N#Cc1ccc(NC2CCN(c3ccc(F)cc3)CC2)nc1	53578819	OHKGQWWJEOEJPA-UHFFFAOYSA-N	296.349	3.173	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccccc2F)C(=O)N1CC	102606004	NALKIVDVUSFZSY-KDKDSYKCSA-N	278.352	3.138	30	40	CGEB	
N#Cc1ccc(F)c(CNc2ncnc3ccc(F)cc23)c1	78474751	AJDYRODLBLOGNX-UHFFFAOYSA-N	296.280	3.392	30	40	CGEB	
O=C(O)c1cccc(/N=C2/C=C(O)C(=O)c3ccccc32)c1	110141458	SGRTZAXJBZMBSU-JXAWBTAJSA-N	293.278	3.144	30	40	CGEB	
COc1cccc(/C=C/C(=O)Nc2cccc(C#N)c2)c1	3603858	OYOJLQHOIVCYDH-CMDGGOBGSA-N	278.311	3.219	30	40	CGEB	
C=CCNC(=O)c1csc(-c2ccc(Cl)cc2)n1	15512245	BKZFURSFRCGEDH-UHFFFAOYSA-N	278.764	3.379	30	40	CGEB	
O=C(O)c1ccc(/C=C/C(=O)c2cccs2)cc1	7636263	CPQNUADZNDUZRB-VMPITWQZSA-N	258.298	3.342	30	40	CGEB	
Cn1c(SCCC#N)nnc1-c1ccc(Cl)cc1	9883304	GSZUARQRYQNEMV-UHFFFAOYSA-N	278.768	3.141	30	40	CGEB	
N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1	215892771	IZICIDBAFGBQMG-JMSVASOKSA-N	292.342	3.026	30	40	CGEB	
CC(C)=NNc1ccc(Br)cc1[N+](=O)[O-]	83259554	LBRHMGVPPBACFY-UHFFFAOYSA-N	272.102	3.165	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccc(CC)cc2)nc1C#N	256046321	FGTVENBLZXSINQ-UHFFFAOYSA-N	297.406	3.328	30	40	CGEB	
N#Cc1ccc(OCC(F)(F)C(F)(F)F)cc1	72265878	CQLNSWGCALQEOE-UHFFFAOYSA-N	251.154	3.135	30	40	CGEB	
COc1ccc(/C=N/c2ccc3nc[nH]c3c2)cc1	3157838	NFIOFIXXGLRCKG-CXUHLZMHSA-N	251.289	3.322	30	40	CGEB	
C(=N/N1CCCCCC1)\c1ccc2ccccc2n1	1592194	OVUNTSIMUSJINY-GHRIWEEISA-N	253.349	3.445	30	40	CGEB	
C=CCOc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1OC	6380889	PRLGHKXDAQMDFG-SNAWJCMRSA-N	269.684	3.161	30	40	CGEB	
CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC	100304238	ZCFWTKKNQLHEQX-ZROIWOOFSA-N	299.417	3.334	30	40	CGEB	
CCCCCCCCN1C(=O)c2ccccc2S1(=O)=O	1677235	FYEHSIOQKWUIAR-UHFFFAOYSA-N	295.404	3.192	30	40	CGEB	
C=CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1	1839490	KOFQZAVTXLVRJI-UHFFFAOYSA-N	299.808	3.269	30	40	CGEB	in-vitro
CC(=O)C[C@@]1(O)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C	2044747	WUQWEKWRZFKWIG-KRWDZBQOSA-N	278.392	3.224	30	40	CGEB	
CC(C)CNc1oc(-c2ccccc2F)nc1C#N	551340	MTSQDHFBVAYZLA-UHFFFAOYSA-N	259.284	3.420	30	40	CGEB	
C=CCC[C@@](C)(O)[C@H](C=C)S(=O)(=O)c1ccc(C)cc1	4165707	GQSZERMEGSGPFS-JKSUJKDBSA-N	294.416	3.041	30	40	CGEB	
C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1O	408913129	SSEQCOSHQRKMGB-BOPFTXTBSA-N	297.314	3.475	30	40	CGEB	
CCN(Cc1ccc(OC)c(Cl)c1)C[C@@H](C)C#N	89969254	HYMLUTCBJGPRLV-NSHDSACASA-N	266.772	3.330	30	40	CGEB	
CC[C@H](C)C(=O)OC[C@H](C#N)Cc1cccs1	89942159	RPAYIDKVJJCGPK-QWRGUYRKSA-N	251.351	3.020	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](C#N)[C@@H]2c2ccccc2)cc1	218045890	VGLZIJRZVXYUFJ-IKGGRYGDSA-N	297.379	3.075	30	40	CGEB	
CC(C)c1nc([C@@H](C)Nc2nccnc2C#N)cs1	96418733	LJXNSBGAFPSLRY-SECBINFHSA-N	273.365	3.101	30	40	CGEB	
N=C(N=C(S)Nc1ccccc1)c1ccccc1	95921762	JQJKZTLMEWDQEM-UHFFFAOYSA-N	255.346	3.410	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1cccc(Cl)c1C	95631569	FJEPMNUYHZAPKS-GFCCVEGCSA-N	252.741	3.399	30	40	CGEB	
CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1	19095855	XOUGEAWFJJICQC-UHFFFAOYSA-N	297.358	3.259	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1	5129752	RCGWRWITXGVUNO-FNORWQNLSA-N	291.306	3.226	30	40	CGEB	
C=CCn1/c(=N/C(=O)C(C)C)sc2cccc(C)c21	100909761	XGTBRPLQQRAYQH-NXVVXOECSA-N	274.389	3.281	30	40	CGEB	
N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1Cl	16248974	MHFIHCSFYKNHIK-UHFFFAOYSA-N	286.747	3.016	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc(O)c(O)c2)cc1	297563	MSEALPWYWDSFQZ-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
N#Cc1cc(Cl)ccc1NC1CCN(C2CC2)CC1	69896861	AQDPDKDAAIXNBQ-UHFFFAOYSA-N	275.783	3.250	30	40	CGEB	
CCCCCCCCC[C@@H]1CO[C@@H](NC(=O)OC)O1	103599400	SXUFKOKRMISASY-TZMCWYRMSA-N	273.373	3.182	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccccc2Cl)c1	3518701	YTEIZHQDEIZDEA-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
Cc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1	6376112	BMMHAFNDZKZKTE-UHFFFAOYSA-N	264.328	3.139	30	40	CGEB	
O=S(=O)(/N=C(O)/C=C/c1ccc(F)cc1)C1CCCC1	84383656	DWOXWZUBCZJDBB-JXMROGBWSA-N	297.351	3.068	30	40	CGEB	
C=C(Cl)CN(C)[C@H](c1ccc(F)cc1)c1ncccn1	95431947	VGCFUCJYTHNLPL-CQSZACIVSA-N	291.757	3.389	30	40	CGEB	
CCN1C(=O)/C(=N/c2ccc(C)cc2)c2ccccc21	409190348	XJGDQSOMDUDHBS-FBMGVBCBSA-N	264.328	3.482	30	40	CGEB	
N#Cc1ccccc1CC(=O)c1ccc(Cl)nc1	43210265	KOERSPONWRFUNT-UHFFFAOYSA-N	256.692	3.032	30	40	CGEB	
CCCN(CCC)c1nn(-c2cc(C)ccc2C)nc1C#N	256049107	YELSRQXVWGIGBF-UHFFFAOYSA-N	297.406	3.382	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)Cc1c(F)cccc1Cl	42296124	TYHYMJSYGBKBSG-SNVBAGLBSA-N	282.746	3.030	30	40	CGEB	
CCC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	100037225	QMZWPYNRTTVYRG-UHFFFAOYSA-N	292.097	3.365	30	40	CGEB	
C=CCCS(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1	95939256	OZPOUZNTQFXPHS-UHFFFAOYSA-N	296.175	3.017	30	40	CGEB	
Cc1csc([C@@H](C)NCCOc2cccc(C#N)c2)n1	97112086	OVDVKGRKUKKDEN-GFCCVEGCSA-N	287.388	3.053	30	40	CGEB	
C=CCOc1c(Cl)cc(/C=C/C(=O)O)cc1OCC	5953436	AKIGVDKLHPJVNA-AATRIKPKSA-N	282.723	3.401	30	40	CGEB	
Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)N(C)C[C@H]2C)c1	16268979	SZODBIJMCWIIGC-BCHHYXHLSA-N	288.391	3.176	30	40	CGEB	
C/C(=N/NC(N)=S)c1ccc(Oc2ccccc2)cc1	5503003	WHIVBHRWDXJLBI-BOPFTXTBSA-N	285.372	3.036	30	40	CGEB	
CC(C)(C)c1ccccc1NCC(=O)NC1(C#N)CCCC1	40007932	XGWYWEYFCUHMAJ-UHFFFAOYSA-N	299.418	3.349	30	40	CGEB	
N#C[C@H](C(=O)C(=O)Nc1cccc(Cl)c1)c1ccccc1	6575690	RWGFMBWGORPXSX-AWEZNQCLSA-N	298.729	3.155	30	40	CGEB	
O=C1CC2(CCCCC2)CC(=O)C1=CNC1CCCC1	103840687	QTGBHOAHCMGWIU-UHFFFAOYSA-N	275.392	3.285	30	40	CGEB	
CCCCCCCCSCCOCCOCCO	100071138	PQTOSHDDJMDWTF-UHFFFAOYSA-N	278.458	3.106	30	40	CGEB	
COCc1ccccc1CNc1snc(Cl)c1C#N	44975333	ZPTRJLJDMRLSFU-UHFFFAOYSA-N	293.779	3.427	30	40	CGEB	
C/C(CC(C)C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	3898263	UNLVZDNGQXFBAY-UKTHLTGXSA-N	280.284	3.337	30	40	CGEB	
CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccncc1	63777117	HVGXIJJNSOKXGD-UHFFFAOYSA-N	294.358	3.396	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccccc2O)cc1[N+](=O)[O-]	4180077	MZEHPFJLOALUAH-MHWRWJLKSA-N	285.303	3.117	30	40	CGEB	
COc1cccc(/C=C2/Cc3c(O)cccc3C2=O)c1	96931917	DPAZIDPQVDSPSX-WQLSENKSSA-N	266.296	3.223	30	40	CGEB	
Cc1ccc(C)c(COc2nn(CC(C)C)c(N)c2C#N)c1	225834754	QPLWVLUKLXZDRX-UHFFFAOYSA-N	298.390	3.189	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1ccc(Cl)cc1	223705787	CBMWATLWFNOLHS-UHFFFAOYSA-N	288.734	3.381	30	40	CGEB	
C#CCN(C(=O)c1cc(F)c(C)cc1F)c1nccs1	98019218	VQYUAOGRMRWGDY-UHFFFAOYSA-N	292.310	3.010	30	40	CGEB	
COc1cc(C#N)ccc1OCCSc1ccncc1	96483163	YLZQJXNNLVXJME-UHFFFAOYSA-N	286.356	3.133	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3cccc(F)c3)O[C@H]2C1	252479419	BEPWMDUCKQYRON-XJKSGUPXSA-N	293.338	3.061	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1ccccc1F	11830380	DROGFDYRCMKXFP-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2cccc(O)c2)c1	8322398	OQTGMMAQPMLWCC-CMDGGOBGSA-N	254.285	3.297	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1F	23543475	WBBZCPUDMTWPHQ-NSHDSACASA-N	268.291	3.188	30	40	CGEB	
N#Cc1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1	89787702	PWSNHOIKEUEVGA-INIZCTEOSA-N	284.384	3.193	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)NN=C(c1ccccc1)C2	15554291	REBKRPZPHKECSJ-UHFFFAOYSA-N	254.333	3.027	30	40	CGEB	
N#Cc1ccc(OCc2noc(-c3cccs3)n2)cc1	31676269	AXPPWEWKHZSKGW-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
CN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12	20440004	RIZNIODYYIYWML-UHFFFAOYSA-N	292.338	3.292	30	40	CGEB	
Oc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1Cl	51075703	GLKUUHZQACXEFC-PXNMLYILSA-N	286.722	3.368	30	40	CGEB	
CCc1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1OC	54868414	ZQAKFYOZWLUFSR-VGOFMYFVSA-N	296.783	3.047	30	40	CGEB	
CC(=O)Nc1cccc(Oc2ccc(C#N)c(C#N)c2)c1	578975	CIFODBPRXGYFGM-UHFFFAOYSA-N	277.283	3.181	30	40	CGEB	
C=CCN(C(=O)CSCc1ccccn1)C1CCCC1	53155270	XQLBYWBERJGSSO-UHFFFAOYSA-N	290.432	3.272	30	40	CGEB	
CC(C)c1csc([C@@H](C#N)C(=O)c2cscn2)n1	76094855	MOKHUOQVCUEOMZ-QMMMGPOBSA-N	277.374	3.213	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1N	100998569	DAYBNEFJIFEJBK-YRIIZNAFSA-N	292.342	3.010	30	40	CGEB	
N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC2	3445198	QJBURFGFVKZAQB-UHFFFAOYSA-N	292.338	3.064	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1	3547400	YGNLOUSZTVEPLZ-LLVKDONJSA-N	268.291	3.188	30	40	CGEB	
C/C(=N\OC(=O)c1ccccc1O)c1cccs1	5447059	CJHJYHCGIPBGJR-NTEUORMPSA-N	261.302	3.035	30	40	CGEB	
N#Cc1ccc(NC(=O)CNc2ccc(Cl)cc2)cc1	7972019	HHAYJOLMPLZBBL-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
COc1ccc(/C(C)=N\Nc2nc3ccccc3n2C)cc1	408652876	IMCCMBDDURNEOV-UNOMPAQXSA-N	294.358	3.418	30	40	CGEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ncccc1[N+](=O)[O-]	409085604	DWNFAZHVEQUQBS-RQZCQDPDSA-N	295.302	3.226	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2O)c1O	409103034	CUXIOWHQWUSDOP-CHHVJCJISA-N	292.678	3.410	30	40	CGEB	
N#CC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1	41118330	FSXXUHPESIAHAJ-UHFFFAOYSA-N	283.158	3.369	30	40	CGEB	
CC(C)=C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4728593	SSLSXQIXHWKSFL-UKTHLTGXSA-N	278.268	3.257	30	40	CGEB	
COc1ccc(C#Cc2ccc(C)cc2)cc1OC	39260063	IUBGVROOBRGUII-UHFFFAOYSA-N	252.313	3.412	30	40	CGEB	
Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1	200333	KWPBAABZGFWVHT-UHFFFAOYSA-N	283.331	3.034	30	40	CGEB	
COc1ccccc1Oc1ccc(C#N)cc1[N+](=O)[O-]	18054662	QWSTWMPLFTVXNR-UHFFFAOYSA-N	270.244	3.267	30	40	CGEB	
CC[C@H](C)n1c(N)c(C#N)c2nc3ccccc3nc21	390239	AYOXTXAYTRGWES-VIFPVBQESA-N	265.320	3.009	30	40	CGEB	
CC(=O)CC[C@H]1[C@@H](C#N)[C@H](C(C)C)CC[C@@]1(C)OC(C)=O	4262130	OETYWDPXRCDDQP-LUKYLMHMSA-N	293.407	3.499	30	40	CGEB	
C=C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	21993643	VQBPMUQSMPMKGW-UHFFFAOYSA-N	256.342	3.006	30	40	CGEB	
COc1ccc(N/C(=N/Nc2ccccc2)C(C)=O)cc1	59379596	DRCJXWULFIPYIN-UHFFFAOYSA-N	283.331	3.122	30	40	CGEB	
C[C@H](NCc1ccc(C#N)cc1F)c1cccc(O)c1	178788986	VRFSQQIWNPSZHJ-NSHDSACASA-N	270.307	3.254	30	40	CGEB	
CC[C@@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@H]12	4624973	SZYRLEUXZRXBLL-NWDGAFQWSA-N	275.392	3.093	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccc(F)cc2)ccc1O	6646395	DQFFJCPPUCZRKT-XBXARRHUSA-N	272.275	3.436	30	40	CGEB	
COc1ccc2nc(O)c(/C=N/C(C)(C)C)cc2c1	9307308	GJWOWUKJONQEFS-CXUHLZMHSA-N	258.321	3.166	30	40	CGEB	
Cc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1	218479026	QSTGWVKYSXBYKK-BBWFWOEESA-N	297.379	3.075	30	40	CGEB	
Cc1ccc(C)c(COc2nn(C(C)C)c(N)c2C#N)c1	225831625	VCTSLIKVSRDTKO-UHFFFAOYSA-N	284.363	3.114	30	40	CGEB	
Cc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1	41377335	DBNKKRQUWDRVKP-UHFFFAOYSA-N	264.328	3.101	30	40	CGEB	
Cc1cc(F)ccc1C#C[C@](C)(O)c1ccccc1	95632318	FPYHBZUSHAYZFP-KRWDZBQOSA-N	254.304	3.393	30	40	CGEB	
N#Cc1ccccc1COc1cc(F)ccc1[N+](=O)[O-]	7005450	VCNPARSTVBUGIP-UHFFFAOYSA-N	272.235	3.185	30	40	CGEB	
C[C@@H]1CCCCN1C(=O)[C@]12CC[C@](C)(/C(=N/O)C1)C2(C)C	4312969	SJHUAJBYDXCEGC-XGYJZBRTSA-N	292.423	3.434	30	40	CGEB	
Cc1cc(N/N=C/c2ccc(O)c(O)c2)c2ccccc2n1	5006928	HDGCKTWTFXCUGP-VCHYOVAHSA-N	293.326	3.400	30	40	CGEB	
COc1ccc(-c2cc(SC)c(C#N)c(N)c2C#N)cc1	5738684	MLCQTSLXIHHKGE-UHFFFAOYSA-N	295.367	3.410	30	40	CGEB	
C=C(C)[C@@H]1CCC(C)=C1CC/C(C)=N\NC(N)=S	13563644	ISMFOFPPTYAXPU-IEMQHYRPSA-N	265.426	3.278	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2cccc([N+](=O)[O-])c2)c1	16284625	UQITXDNCHMGPTG-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
CN(/C=C/C(=O)c1ccccc1O)Cc1ccccc1	96137235	HUKYIGSLEFJTSD-VAWYXSNFSA-N	267.328	3.221	30	40	CGEB	
N#Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12	51319077	MBFDIQZYXGVCQR-UHFFFAOYSA-N	275.311	3.152	30	40	CGEB	
Cc1nc(Cl)cc(Oc2ccc(C#N)cc2C)n1	60378752	WITXOOOEWDIPGZ-UHFFFAOYSA-N	259.696	3.411	30	40	CGEB	
COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1	570695	JJUUYUQBNWDVJQ-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
CC(C)=NNc1cc(C)nc(Cc2ccccc2)n1	1275377	PQAYDIQIJZGFMX-UHFFFAOYSA-N	254.337	3.184	30	40	CGEB	
Cc1cc(NC(=O)c2ccc(C#N)cc2)n(C2CCCC2)n1	28245024	LEEQXRUPGAZBHT-UHFFFAOYSA-N	294.358	3.431	30	40	CGEB	
Cc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1	8321927	PMCXEPPXHRPVFB-DHZHZOJOSA-N	296.322	3.355	30	40	CGEB	
NC1=N/C(=N\c2ccccc2Cl)c2ccccc21	5578404	UBKCZTXKPXMOFI-UHFFFAOYSA-N	255.708	3.137	30	40	CGEB	
OCC/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	72238897	RDENTVVOZOGQNW-GZTJUZNOSA-N	297.383	3.012	30	40	CGEB	
COc1cc(C)c([S@](=O)CCC(C)(C)C#N)cc1OC	195567934	VZUGMLWJECXNPI-HXUWFJFHSA-N	295.404	3.060	30	40	CGEB	
CC(C)c1nn(Cc2ccc(Cl)cc2)c(N)c1C#N	225839995	NFWWJAAKIVSLHL-UHFFFAOYSA-N	274.755	3.162	30	40	CGEB	
CC(C)(C)c1cc(Br)c(O)c(C#N)c1	142451145	KHUJZEFKLYNCLN-UHFFFAOYSA-N	254.127	3.324	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2ccc(OC)cc2[nH]1	620314416	DUMYAWZTUWHYEU-OKILXGFUSA-N	296.370	3.500	30	40	CGEB	
Cc1nc(C)c(CN(CCC#N)Cc2ccco2)s1	96448420	NTBUIUANDPNLBL-UHFFFAOYSA-N	275.377	3.269	30	40	CGEB	
CCc1ccc(O)c(/N=C/c2cccc(OC)c2O)c1	431730	UKQHAGWQKDWGDE-LICLKQGHSA-N	271.316	3.419	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@@H]2CCC=CCC/C2=N\O)cc1	18084761	XADRSWGVSWVQHS-MEIPZBHWSA-N	293.388	3.098	30	40	CGEB	
CCOC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	2530101	DIMUOIODQKPTPZ-QMMMGPOBSA-N	258.104	3.164	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2cc(F)ccc2O)cc1	33374246	JOAXGODDHKAEDJ-YWEYNIOJSA-N	272.275	3.436	30	40	CGEB	
NC1=N/C(=N\c2ccc(Cl)cc2)c2ccccc21	12360526	MFOOGZWOWXURTC-UHFFFAOYSA-N	255.708	3.137	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1O	100193799	SHLBEFQZTCGKJE-XWAFYUISSA-N	293.326	3.133	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1cc(Cl)ccc1Cl	40357308	LUORUKBOOZUBGI-LBPRGKRZSA-N	271.147	3.415	30	40	CGEB	
N#CCNC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1	60332205	CYBYWZCDPMPZIL-UHFFFAOYSA-N	296.292	3.157	30	40	CGEB	
N#Cc1ccc(CSc2nnc(-c3ccoc3)o2)cc1	1378724	MHHBRDBSYBMECZ-UHFFFAOYSA-N	283.312	3.494	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccsc2)c([N+](=O)[O-])c1	6672644	KBQYHPZPLQHKFU-WUXMJOGZSA-N	292.276	3.011	30	40	CGEB	
C=CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1	6856080	IXWSTAVQGIQPHY-UHFFFAOYSA-N	297.354	3.270	30	40	CGEB	
COc1ccc(C[C@H](C#N)C(=O)Nc2ccc(F)cc2)cc1	419722	JOTIZAXABLKEQP-CYBMUJFWSA-N	298.317	3.155	30	40	CGEB	
C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C	545988	WYWUNAYYDOLKLE-BPLLEURISA-N	287.334	3.075	30	40	CGEB	
Cc1cc(/C=N\NC(=S)Nc2ccccc2)cc(C)c1O	110372509	DISHXAFTWWLCSI-YVLHZVERSA-N	299.399	3.330	30	40	CGEB	
COc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1	103310692	HXSJOALSTMCZFS-DHDCSXOGSA-N	272.260	3.060	30	40	CGEB	
C=CCn1cnc(-c2cccc(Br)c2)c1N	100761269	BNLFWUVAAMHVKG-UHFFFAOYSA-N	278.153	3.081	30	40	CGEB	
CCC/C(=N\Nc1cnccn1)c1cccc([N+](=O)[O-])c1	44655559	IGUHSLYMEYOWRX-GHRIWEEISA-N	285.307	3.001	30	40	CGEB	
C[C@@H]1CCCN(C2=C(Cl)C(=O)c3ccccc3C2=O)C1	2251458	LDEVXYWSWSQUBS-SNVBAGLBSA-N	289.762	3.248	30	40	CGEB	
CCCOc1cccc(C(=O)[C@H](C#N)c2ccccn2)c1	49457615	KETZBSMIDQXVRC-OAHLLOKOSA-N	280.327	3.360	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1cc2ccccc2[nH]1	7006626	QKHVXPQSLSIDES-UHFFFAOYSA-N	276.295	3.397	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)C1(c2cccc(Cl)c2)CC1	69451898	GYVUMYXJDNVCEY-GFCCVEGCSA-N	290.794	3.380	30	40	CGEB	
N#CC[C@H]1CCCCN1C(=O)OCc1ccccc1	113073822	HAPQYFAEVMNKNZ-CQSZACIVSA-N	258.321	3.091	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2c(C)ccc(C)c21	46085249	AOWIALNASKADAX-SSZFMOIBSA-N	260.337	3.019	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1	42362528	HWAAXYJQADAJKD-UHFFFAOYSA-N	296.322	3.064	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867328	BGAQGTBELNYSOL-XQQFMLRXSA-N	274.412	3.395	30	40	CGEB	
C(=N\Nc1ccccc1)\c1cccc[n+]1Cc1ccccc1	5119141	DMNSJQVRYOZGQF-UHFFFAOYSA-O	288.374	3.468	30	40	CGEB	
Cc1sc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1F	1307342135	GMNKDZKJNWJJDJ-UHFFFAOYSA-N	276.569	3.148	30	40	CGEB	
C=C[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)(C)O)C[C@H]1C(=C)C	238741960	OVOINWQJBHVFGP-QBYUYEEZSA-N	280.408	3.484	30	40	CGEB	biogenic,in-vitro
COc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	60301	QYRWFXBOPQEMCB-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
O=[N+]([O-])c1cccc(N/N=C/c2ccc([N+](=O)[O-])s2)c1	4855200	NWWQIBHVRDSARM-KPKJPENVSA-N	292.276	3.011	30	40	CGEB	
CN(CCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O	52638601	FGQCPQXNILTERB-UONOGXRCSA-N	299.201	3.187	30	40	CGEB	
O=C1/C(=N\O)c2ccccc2N1Cc1ccc(Cl)cc1	8577574	PBJCYTPZBTYTFZ-VKAVYKQESA-N	286.718	3.065	30	40	CGEB	
CC(C)CCC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C	58279205	VOFAKPQKNBUTKR-CQSZACIVSA-N	296.374	3.095	30	40	CGEB	
C#CCN(C(=O)c1ccc(C)nc1C)C1CCCCC1	68017871	PUEYESUDAPUHHC-UHFFFAOYSA-N	270.376	3.107	30	40	CGEB	
C[C@@H](C#N)NC(=O)c1ccc(C2CCCCC2)cc1	68925810	QNBCZKFHZCFGLG-LBPRGKRZSA-N	256.349	3.376	30	40	CGEB	
C/C(=N\Nc1cccc(C(=O)O)c1)c1cccc(C#N)c1	96291473	ATTKRCMIKLVVCV-WOJGMQOQSA-N	279.299	3.093	30	40	CGEB	
CNc1oc(C23CC4CC(CC(C4)C2)C3)nc1C#N	72427532	JDIANKGGRHYCGW-UHFFFAOYSA-N	257.337	3.056	30	40	CGEB	
Cc1cccc(C2(C#N)CCC3(CC2)OCCO3)c1	39251588	FPYOHXLXBSJGSP-UHFFFAOYSA-N	257.333	3.074	30	40	CGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccc(Cl)s1	409093729	BHWSQFXOJPFBLQ-AWNIVKPZSA-N	282.712	3.151	30	40	CGEB	
O=C(/C=C/c1cc(Br)ccc1O)C1CC1	71785180	FOLISHFUWHPTMG-HWKANZROSA-N	267.122	3.147	30	40	CGEB	
CCOc1ccc(C(=O)[C@@H](C#N)c2ccc(F)cn2)cc1	96446492	PJQOSTVQANLBNB-AWEZNQCLSA-N	284.290	3.109	30	40	CGEB	
COc1cccc(C=NN=Cc2cccc(OC)c2)c1	254712320	FBNPHFBYHYNMHC-UHFFFAOYSA-N	268.316	3.157	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(OC)cc1	620316724	GCDGHPSWHAFRCQ-OKILXGFUSA-N	257.333	3.018	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)Nc1nc(-c2ccc[nH]2)cs1	49341098	DOVIGQOHMJKRKB-JTQLQIEISA-N	291.376	3.058	30	40	CGEB	
N#Cc1c(CSc2nncn2C2CC2)cn2ccccc12	58341947	PNVDVJUJHFSHMG-UHFFFAOYSA-N	295.371	3.030	30	40	CGEB	
C#CCOC(=O)c1c2c(nc3ccccc13)CCCCC2	58818708	JHWNQCVPCSFNOZ-UHFFFAOYSA-N	279.339	3.294	30	40	CGEB	
CC(C)(C)SCC(=O)N[C@H](C#N)C1CCCCC1	75093772	JIPUQFGBKYYNCU-GFCCVEGCSA-N	268.426	3.107	30	40	CGEB	
CN(C)c1ccc(/C=N\c2ccc([N+](=O)[O-])cc2O)cc1	18044924	RJNQYCUKGULPSZ-YBEGLDIGSA-N	285.303	3.117	30	40	CGEB	
Cc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1	30713412	FBLPQUFEFNKSRN-GXDHUFHOSA-N	263.296	3.213	30	40	CGEB	
COc1ccc([C@H](C)Nc2ccc(C#N)cn2)cc1F	40024873	SJPMLQAGBQCVNX-JTQLQIEISA-N	271.295	3.274	30	40	CGEB	
CN1C(=O)/C(=N/Nc2ccc(Cl)cc2)c2ccccc21	100327124	XPLYBJWLFYBRNR-NBVRZTHBSA-N	285.734	3.133	30	40	CGEB	
CN(C(=O)[C@@]1(C)O[C@H]1c1ccccc1)c1ccccc1	1564163	LMVGXCDVWSUKFV-RDJZCZTQSA-N	267.328	3.180	30	40	CGEB	
N#Cc1ccccc1COc1ccccc1/C=C/[N+](=O)[O-]	1410997	AKXONNCPVVSCMH-MDZDMXLPSA-N	280.283	3.385	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccccc2OC)SC1=S	12590555	VRNFTPKBDLWIBP-XFXZXTDPSA-N	291.397	3.082	30	40	CGEB	
N#Cc1ccccc1NC(=S)NCCc1ccccc1	3231614	XAQTWHFOFVOHRC-UHFFFAOYSA-N	281.384	3.087	30	40	CGEB	
C=CCn1/c(=N/C(=O)CC)sc2cc(OCC)ccc21	100875033	CEWNMZKACSFAPI-NXVVXOECSA-N	290.388	3.125	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)c1occc1-c1ccccc1	58421205	QQMZXLDMCGCXIV-GFCCVEGCSA-N	268.316	3.178	30	40	CGEB	
C[C@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1	8168757	OGLKBISLGPEOQW-CYBMUJFWSA-N	264.328	3.092	30	40	CGEB	
CSCc1ccccc1NC(=O)c1ccc(C#N)cn1	97115872	NIFWKPMHJIAEPK-UHFFFAOYSA-N	283.356	3.069	30	40	CGEB	
COc1ccc(/C=N\c2ccc3nc(O)[nH]c3c2)cc1	1505490118	SVGIPZGZMXXMHO-SXGWCWSVSA-N	267.288	3.028	30	40	CGEB	
CC(C)(C)OC(=O)NCC#Cc1ccc(Cl)cc1	91690041	VKMMIMRJBAMQIX-UHFFFAOYSA-N	265.740	3.216	30	40	CGEB	
Cc1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1C	15288718	HSYWZFGDECXSLH-UHFFFAOYSA-N	293.370	3.420	30	40	CGEB	
C=CCC1=C(C)[C@H](OC(=O)/C=C\c2ccccc2)CC1=O	17158827	IDHUQDXVBSBEOO-QXPKXGMISA-N	282.339	3.477	30	40	CGEB	
CC(=O)/C(CN1CCCCC1)=N/Nc1ccccc1Cl	19204383	FZNQQQOWKRIZDC-OBGWFSINSA-N	293.798	3.183	30	40	CGEB	
N#C[C@H]1CCC(c2ccccc2)(c2ccccc2)C1=O	1564908	RXYJNLXDPIKOPK-CQSZACIVSA-N	261.324	3.475	30	40	CGEB	
COc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1	4809119	HCEAWBOKEXWSPV-UHFFFAOYSA-N	289.335	3.145	30	40	CGEB	
CC(=O)C1=C(C)O/C(=C\c2cccc(Cl)c2)C1=O	104233349	MYVVEQIXMNAIQR-GHXNOFRVSA-N	262.692	3.143	30	40	CGEB	
CC(C)=NNc1nc2ccccc2nc1NN=C(C)C	4401944	LUDZDIAGPOAOSJ-UHFFFAOYSA-N	270.340	3.245	30	40	CGEB	
CCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1OC	7265469	SRENCGUKSUGIHD-UHFFFAOYSA-N	296.326	3.218	30	40	CGEB	
C#Cc1cccc(N(C(=O)Cc2c(C)noc2C)C(C)C)c1	77293781	NDXMJSRFVWRBHL-UHFFFAOYSA-N	296.370	3.257	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(-c2ccc(OC(F)F)cc2)o1	49864132	AGVQWGYESOGHHZ-ZETCQYMHSA-N	297.286	3.342	30	40	CGEB	
Cc1cc(F)cc(C#C[C@](C)(O)c2ccccc2)c1	95632271	UPNFEEUUXVNQTM-KRWDZBQOSA-N	254.304	3.393	30	40	CGEB	
N#Cc1ccc(COc2ccc(Cl)cc2C(=O)O)cc1	13083410	BFMPOXIFQFSGQM-UHFFFAOYSA-N	287.702	3.489	30	40	CGEB	
N#Cc1ccc(NC(=O)c2coc(-c3ccccc3)n2)cc1	78025193	YUSOQWDLAGAIHW-UHFFFAOYSA-N	289.294	3.466	30	40	CGEB	
C=CCc1cc2c(C)c(CC)c(=O)oc2c(C)c1O	383175	SWFUDQLNWZGPGX-UHFFFAOYSA-N	258.317	3.406	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc(Cl)cc2O)cc1	2630243	KGXWDKFWIGEYNK-UHFFFAOYSA-N	287.702	3.274	30	40	CGEB	
O/N=C\c1cccc2c(Br)cccc12	100365820	RGTUDHIDOOAZAJ-QPEQYQDCSA-N	250.095	3.410	30	40	CGEB	
N#Cc1ccc(OC(F)(F)F)cc1Br	54965070	KQXCJMGFMNVWGL-UHFFFAOYSA-N	266.016	3.219	30	40	CGEB	in-vitro
N#Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1	15538813	DSGUZDWFRWFRKV-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
CCN(C(=O)c1cc(C(C)=O)cs1)c1ccc(C#N)cc1	95435351	BAXSZRREAUGFLF-UHFFFAOYSA-N	298.367	3.489	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCCc2ccccc21	221923065	BZRNIJLEVPXUQP-IQQLGFHWSA-N	256.349	3.068	30	40	CGEB	
C=CCC1=C(C)[C@@H](OC(=O)/C=C\c2ccccc2)CC1=O	17158826	IDHUQDXVBSBEOO-MQNTZWLQSA-N	282.339	3.477	30	40	CGEB	
CCCCCCCCCCCCC[C@H](O)[C@@H](N)CO	85892494	ZKLREJQHRKUJHD-HOTGVXAUSA-N	273.461	3.368	30	40	CGEB	
Cc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1	100293356	TUVHVJRMWWOJKI-UVTDQMKNSA-N	279.295	3.093	30	40	CGEB	
C=CCNc1nc(-c2ccc3c(c2)[C@@H](C)C(=O)N3)cs1	101089227	ADRRLYYSQATJKY-SECBINFHSA-N	285.372	3.464	30	40	CGEB	
Cc1cccc(OCCC(=O)Nc2cccc(C#N)c2)c1	2624059	NCYGVZFWGALFHH-UHFFFAOYSA-N	280.327	3.274	30	40	CGEB	
CCCCNC(=S)N(C)/N=C/c1ccccc1OCC	2630384	KOAIDQHMZYDFGD-SFQUDFHCSA-N	293.436	3.026	30	40	CGEB	
CC1=CC(=NC(=O)c2ccc(C)cc2)C=C(C)C1=O	3074560	ADUVQALRIXYALI-UHFFFAOYSA-N	253.301	3.052	30	40	CGEB	
O=C(Cc1ccccc1Cl)NCC#Cc1ccccc1	32899005	XWSJLMJJSJIHOR-UHFFFAOYSA-N	283.758	3.050	30	40	CGEB	
C[C@H](c1nc(C2CC2)no1)N(C)Cc1cccc(C#N)c1	52580698	FLOBZKDSVONRMV-LLVKDONJSA-N	282.347	3.012	30	40	CGEB	
Cc1cccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1	7380124	TULQCLOMABBTMD-UHFFFAOYSA-N	278.271	3.390	30	40	CGEB	
O=C1CCCC[C@@H]1C(=O)C(F)(F)C(F)(F)C(F)(F)F	100491520	UIGUVAREBFMONS-YFKPBYRVSA-N	294.166	3.148	30	40	CGEB	
CCCCCCCCOCCOCCN(C)CCC#N	100933377	MSLGERMCROMRRN-UHFFFAOYSA-N	284.444	3.226	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)c1ccc(-n2cccc2)cc1	58228348	KFSIPGDQCIVKRR-CQSZACIVSA-N	281.359	3.099	30	40	CGEB	
O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)/C1=N/O	104127295	PZEYEOLHHUUHQH-JHHGQVAESA-N	263.296	3.267	30	40	CGEB	
N#Cc1ccccc1Oc1ncnc2sccc12	3341676	LGGWIEIBKROFCW-UHFFFAOYSA-N	253.286	3.355	30	40	CGEB	
CC(=O)Nc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1	11335837	ZZLDVVFKFFHTMP-UKTHLTGXSA-N	293.322	3.173	30	40	CGEB	
C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC#N)c2C1	3331702	KSVCVMZLGYYXDT-LLVKDONJSA-N	280.327	3.040	30	40	CGEB	
N#CC1(Cc2cc(F)ccc2Br)CC1	307613081	LXGBSSDJPRBEFM-UHFFFAOYSA-N	254.102	3.434	30	40	CGEB	
COc1ccc(C(C)=O)cc1COc1ccc(C#N)cc1	3414126	WTZOQCAFTUBWDL-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1	14163050	NDXLCKZDPCTURS-UHFFFAOYSA-N	269.300	3.065	30	40	CGEB	
O/N=C/c1ccc(OCc2cnc(Cl)s2)cc1	5750220	IBEJWNDJLWORGZ-LHHJGKSTSA-N	268.725	3.184	30	40	CGEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1cccs1	8312981	BBBAGNHFCIFKHB-GFCCVEGCSA-N	299.399	3.079	30	40	CGEB	
CC(C)=NNc1nc2c(C)cc(SCCO)cc2s1	45946603	OUDXPQBJFHOTDC-UHFFFAOYSA-N	295.433	3.497	30	40	CGEB	
CCCCCCCCC(=O)NCCCn1ccnc1	97941761	DTAPHYBVYBELIP-UHFFFAOYSA-N	265.401	3.140	30	40	CGEB	
N#Cc1cc(-c2ccccc2Br)oc1N	90563095	OIOOEJUOQZTMRP-UHFFFAOYSA-N	263.094	3.163	30	40	CGEB	
C=C(C)COc1cccc(NC(=O)N2CCSCC2)c1	67319203	SVYOQYRNRWIVRZ-UHFFFAOYSA-N	292.404	3.222	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2F)c1	14360191	BMNUREUJNMUKMU-CXUHLZMHSA-N	274.251	3.285	30	40	CGEB	
Cc1c(C(=O)O)oc2c1/C(=N/Nc1ccccc1)CCC2	13510649	ZMYQNYAGZDYXTD-LDADJPATSA-N	284.315	3.439	30	40	CGEB	
Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1C	5456760	JTJUBPRZQUWBHJ-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
CC1(C)CC(=O)C(CC(=O)c2ccccc2)=C(O)C1	401696	UUOCCJUWBXCDQE-UHFFFAOYSA-N	258.317	3.461	30	40	CGEB	
N#Cc1cccc(Oc2nccc(C(F)(F)F)n2)c1	40051200	ZFJSVTJWLHFBHX-UHFFFAOYSA-N	265.194	3.159	30	40	CGEB	
CN1/C(=C\C(=O)c2ccccn2)Sc2ccccc21	100268061	WMZSVVMZYXBBDZ-XNTDXEJSSA-N	268.341	3.348	30	40	CGEB	
COc1ccc(C2=CCN(C[C@@H](C#N)CCC#N)CC2)cc1	51402008	HZEUCCHVFQFHQN-OAHLLOKOSA-N	295.386	3.228	30	40	CGEB	
CC(C)c1ccc(OCC(=O)[C@@H](C#N)c2ccccn2)cc1	41493228	CZEWPXFJOLVEKI-INIZCTEOSA-N	294.354	3.460	30	40	CGEB	
N#CCCn1nc(C(F)(F)F)cc1-c1ccccc1	12394586	QDLTWSKWFGKNJA-UHFFFAOYSA-N	265.238	3.483	30	40	CGEB	
Cc1cc(C)cc(C(=O)Nc2ccc(OCC#N)cc2)c1	23150669	SKVWTOKPZJBKBA-UHFFFAOYSA-N	280.327	3.458	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCCCC)c1	63790963	OKQJCGHDPAPUNM-UHFFFAOYSA-N	264.394	3.338	30	40	CGEB	
C=CCc1c(C)nn(-c2nc3ccccc3s2)c1O	100430459	NWTXZVCBYWNKAR-UHFFFAOYSA-N	271.345	3.225	30	40	CGEB	
C/N=c1\scc(-c2ccccc2)n1/N=C/c1ccco1	12620300	PNEOTEDTVFWGIY-HZYVTAJCSA-N	283.356	3.222	30	40	CGEB	
CC1(C)CC(=O)C(=Cc2ccc(Br)o2)C(=O)C1	408987258	FKDFUTAGDFUGOC-UHFFFAOYSA-N	297.148	3.384	30	40	CGEB	
N#Cc1ccc(Cn2cnc3cc(F)c(F)cc32)c(F)c1	24427229	HBAQFCRLUMYRCL-UHFFFAOYSA-N	287.244	3.374	30	40	CGEB	
Cc1cc(NC(=O)N(Cc2ccc(C#N)cc2)C(C)C)no1	63777123	DIASNBBYIWOLMC-UHFFFAOYSA-N	298.346	3.297	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(O)c1O	4656635	FSPIYLYXWZJQRE-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
CN1CCS/C1=N\CCSc1ccc(Cl)cc1	7002376	FORJXWVVOJRRHM-OWBHPGMISA-N	286.853	3.467	30	40	CGEB	
CCOc1ccc(Nc2oc(CC)nc2C#N)cc1	27019687	BFMPFAPKRAZIDX-UHFFFAOYSA-N	257.293	3.251	30	40	CGEB	
CCCCc1nn(Cc2ccccc2C)c(N)c1C#N	225843947	DWYMQSOSAKTIHY-UHFFFAOYSA-N	268.364	3.036	30	40	CGEB	
CC#CCOc1nnc(-c2ccc(Cl)c(OC)c2)s1	85389211	CBBJNWQZGLJEEN-UHFFFAOYSA-N	294.763	3.269	30	40	CGEB	
C[C@H]1OCC[C@@H]1SCc1cc(F)ccc1C#N	95974147	HSOZSRLWPYMRRO-RNCFNFMXSA-N	251.326	3.108	30	40	CGEB	
Cc1nn(C)cc1/C=C1/SC(O)=N/C1=N\c1ccccc1	95477612	AUMCELHQYABSFW-MDWZMJQESA-N	298.371	3.460	30	40	CGEB	
CN(C)c1cc[n+](/C=C/C(=O)c2ccc(Cl)cc2)cc1	4276991	NEKZKHXFJKUEFB-FMIVXFBMSA-N	287.770	3.047	30	40	CGEB	
CN(Cc1cccc(C#N)c1)c1ccccc1[N+](=O)[O-]	30523184	ODZMABBMSCZDOC-UHFFFAOYSA-N	267.288	3.103	30	40	CGEB	
N#Cc1ccc(F)c(CN2CCOc3ccccc32)c1	30594567	HVIBFSLAVLAXQM-UHFFFAOYSA-N	268.291	3.096	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)Cc1cccc2ccccc12	40358260	RFJCNSTYOLWPHY-QGZVFWFLSA-N	266.344	3.191	30	40	CGEB	
N/N=C1/c2ccccc2-c2n[nH]c(C3CCCCC3)c21	100683222	DABCAENGONARIW-SDXDJHTJSA-N	266.348	3.149	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1ccc(C)c(C)c1	20662104	PUVYBAQIAKBILO-UHFFFAOYSA-N	279.347	3.030	30	40	CGEB	
C=C(C)CNC(=S)N[C@H](C)CCc1ccccc1	6852828	PNRHAPHKOXCRJV-CYBMUJFWSA-N	262.422	3.048	30	40	CGEB	
N#C/N=C1\Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1	6927692	VCYKDPAOUIPMIR-CQSZACIVSA-N	282.734	3.282	30	40	CGEB	
O=C(/C=C/[C@H]1C(=O)Nc2ccccc21)c1cccs1	102432894	YDHCBOFOJUCVCW-WSKFYRRCSA-N	269.325	3.223	30	40	CGEB	
Cc1nnc(NCC2(c3ccccc3)CCC2)c(C#N)c1C	43533995	ASWQZAYVBRMCCB-UHFFFAOYSA-N	292.386	3.499	30	40	CGEB	
C=C(C)CNC(=S)N1CCC[C@H]1CC(C)(C)C	57815902	UVCJRHSNIWECFN-LBPRGKRZSA-N	254.443	3.338	30	40	CGEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1	7380666	XBLOZOMQWBPUFD-CQSZACIVSA-N	293.370	3.017	30	40	CGEB	
C=CCOc1cc(NCC)c(C(C)=O)cc1C(C)=O	45329530	UDLIPBKHZZWUMR-UHFFFAOYSA-N	261.321	3.088	30	40	CGEB	
Sc1nnc(C2CCCCC2)n1N=Cc1ccccc1	252429356	GVAFEYZTHREACJ-UHFFFAOYSA-N	286.404	3.497	30	40	CGEB	
C=C(C)CN(CC)Cc1nc2ccccc2nc1C	61758719	QRLSZVRIWJKBTQ-UHFFFAOYSA-N	255.365	3.336	30	40	CGEB	
O=C(/C=C\c1ccc(O)cc1)/C=C\c1ccc(O)cc1	13378222	FTEGUKWEUQPKIS-CBIKUMSCSA-N	266.296	3.394	30	40	CGEB	
Cc1ccc(C#N)c(NCC2([C@@H](O)c3ccccc3)CC2)n1	162059681	VGGGHEYYXIUJFY-INIZCTEOSA-N	293.370	3.187	30	40	CGEB	
Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2O)nc1	100039667	KRERONJAJOUFKN-YBFXNURJSA-N	292.342	3.340	30	40	CGEB	
COc1ccc(/C=N/c2ccc(N(C)C(C)=O)cc2)cc1	62447	PQCQKCZFNNKTSZ-LDADJPATSA-N	282.343	3.429	30	40	CGEB	
N#C[C@]1(c2ccccc2)CCCN1C(=O)c1ccccc1	285995	WDHQOSCHHDJELK-SFHVURJKSA-N	276.339	3.342	30	40	CGEB	
COc1ccc(OCc2ccc(C#N)cc2)c(C(C)=O)c1	21024674	COLVJGLDKZBIEC-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
O=C(C=C1Nc2ccccc2N1)c1cccc([N+](=O)[O-])c1	102193664	UZCHIHNOPFWCFN-UHFFFAOYSA-N	281.271	3.157	30	40	CGEB	
CC[C@]1(c2ccccc2)O[C@@H]1C(=O)OCCC(C)C	1734125	MBNXRLPMYDAYFQ-GDBMZVCRSA-N	262.349	3.280	30	40	CGEB	
C[C@@]12CCC(=O)C=C1C[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	6931339	XZRSOWHXIVVWJN-OIGKAMSRSA-N	274.404	3.489	30	40	CGEB	
C/C(=N\O)c1ccc2c(c1)/C(=N\O)c1ccccc1-2	102024440	NTBKDTVVDKHXEL-CEIRTLRLSA-N	252.273	3.092	30	40	CGEB	
CCC/N=C(/N)SCc1cccc2cccnc12	54359786	ONLLIHKSTDBTRN-UHFFFAOYSA-N	259.378	3.193	30	40	CGEB	
Fc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1F	3233698	REWGULVDAULRDU-RQZCQDPDSA-N	297.374	3.096	30	40	CGEB	
N#Cc1c(-c2ccc(O)cc2)c2c([nH]c1=S)CCC2	4278831	OYOOJTBNRDYEGA-UHFFFAOYSA-N	268.341	3.477	30	40	CGEB	
N#CCCSc1nnc(-c2cccs2)n1C1CC1	5358282	PHYZPRRROAKOIT-UHFFFAOYSA-N	276.390	3.347	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccc(OC)cc2)C(=O)N1CC	27644958	HBPRSFSLXNRTST-ZVRISXNUSA-N	290.388	3.007	30	40	CGEB	
CN(C)c1nc2ccc(NCc3cc(C#N)cs3)cc2o1	95428700	VGHUDELGKQZMFC-UHFFFAOYSA-N	298.371	3.439	30	40	CGEB	
C#CCOC(=O)c1ccc2oc(-c3ccccc3)nc2c1	73634039	MCQRJVUIUCAPOU-UHFFFAOYSA-N	277.279	3.285	30	40	CGEB	
CC(=N\c1ccccc1)/C(=N\O)C(=O)Nc1ccccc1	45920352	PLVAFEXVGMQYCO-XILPRMTJSA-N	281.315	3.248	30	40	CGEB	
Cc1ccccc1N/N=C1/C(=O)C=Cc2ccccc21	137404804	YARMASSTSUTDQJ-HTXNQAPBSA-N	262.312	3.407	30	40	CGEB	
C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccccc1	224670357	SBWPCXBHSILLOM-UHFFFAOYSA-N	291.347	3.207	30	40	CGEB	
C=CCC[C@H](CC)NC1C[C@@H]2CCC[C@H](C1)N2C	96478648	AXZHRQHCDXGCSK-HNSVSWJLSA-N	250.430	3.336	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)NCC#Cc1ccccc1	42062100	HJTKPCOBMBGLLR-UHFFFAOYSA-N	288.350	3.258	30	40	CGEB	
N#C[C@@H]1[C](NC(=O)c2cccnc2)SC2=C1CCCC2	575083902	BSXCNIQXAAHTTN-LBPRGKRZSA-N	284.364	3.016	30	40	CGEB	
Cc1ccc2c(c1C)N(Cc1ccccc1)C(=O)/C2=N\O	46084772	CYVHCRIUSOKGDW-SDXDJHTJSA-N	280.327	3.029	30	40	CGEB	
C=CCOCCC(F)(F)C(F)(F)C(F)(F)F	1565661354	XKMZSMLGEHKSBG-UHFFFAOYSA-N	254.145	3.412	30	40	CGEB	
N#C[C@H]1[C@H]2CCCC[C@@H]2C=CN1C(=O)c1ccccc1	5081376	ULWATDYEDWTHBH-KBMXLJTQSA-N	266.344	3.355	30	40	CGEB	
Cc1ccccc1N/N=C(\C#N)c1nc2ccccc2[nH]1	5594471	HFVISQQJYJGQRZ-RCCKNPSSSA-N	275.315	3.211	30	40	CGEB	
CCc1ccc(Nc2nnc(SCC#N)s2)cc1	3461433	OBVZKIXVHCINNO-UHFFFAOYSA-N	276.390	3.460	30	40	CGEB	
N#Cc1ccc(Cn2cc(C#N)c3ccccc32)cc1	555469	BBZRRBGAUSKRKV-UHFFFAOYSA-N	257.296	3.433	30	40	CGEB	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)/C=C/N(C)C	3134357	VTWOWIROEGIZKJ-WSKFYRRCSA-N	267.756	3.060	30	40	CGEB	
CC(C)CCc1nnc(NCc2cccc(C#N)c2)o1	97036875	UWJXSZAPBPGQEF-UHFFFAOYSA-N	270.336	3.142	30	40	CGEB	
N#Cc1c2c(cc3ccccc13)/C(=N\N)c1ccccc1-2	106956631	OKYIKNGFGPQOGG-UZYVYHOESA-N	269.307	3.403	30	40	CGEB	
CCCCCCCNCc1cnc(N2CCCC2)nc1	103596703	GMUDFJAHYRIMGO-UHFFFAOYSA-N	276.428	3.137	30	40	CGEB	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O	4599038	ZQWXHHHOFYAJDU-UHFFFAOYSA-N	294.306	3.254	30	40	CGEB	
C=CCCC(=O)NC[C@H]1SCCc2ccccc21	79018640	AVTKXUYKGVGINF-CQSZACIVSA-N	261.390	3.099	30	40	CGEB	
C=CCNC(=O)c1cc(Br)ccc1Cl	37975226	KBSWDRCPYDKZED-UHFFFAOYSA-N	274.545	3.018	30	40	CGEB	
CSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C	307311967	RIWVUQVLAZYJNL-UHFFFAOYSA-N	264.199	3.016	30	40	CGEB	
O=C(/C=C\c1ccc(O)cc1)/C=C/c1ccc(O)cc1	34606256	FTEGUKWEUQPKIS-JTAXDKCCSA-N	266.296	3.394	30	40	CGEB	
C=Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1	75629435	HMDYOIHFWSIUOY-UHFFFAOYSA-N	263.222	3.350	30	40	CGEB	
CCCCCCCNS(=O)(=O)c1ccc(OCC)cc1	97960060	JJNIXEDZKVRYJI-UHFFFAOYSA-N	299.436	3.334	30	40	CGEB	
CN1/C(=C/C(=O)C(F)(F)F)Sc2ccccc21	12524113	VLGDGJLTVYOQGE-POHAHGRESA-N	259.252	3.201	30	40	CGEB	
N#Cc1c(-c2cccs2)cc(-c2ccco2)[nH]c1=O	13465577	KUSFZVIPQFHSKE-UHFFFAOYSA-N	268.297	3.235	30	40	CGEB	
O=C(/C=C\c1ccc(OC[C@@H]2CO2)cc1)c1ccccc1	4701529	PQPTYTNIRCXCAV-SDMNGIDPSA-N	280.323	3.360	30	40	CGEB	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(Cl)cc1	100296552	YQTYZPRMIDBYIN-LCYFTJDESA-N	299.713	3.438	30	40	CGEB	
COc1cc(/C=N/c2ccc(C)cc2O)ccc1OC(C)=O	288242	PFTDIUKYENWUSL-VCHYOVAHSA-N	299.326	3.385	30	40	CGEB	
CS/C(=N\C#N)S/C=C/C(=O)c1ccccc1F	4697411	WAUUYCOKWVEFTB-SIKOUFMJSA-N	280.349	3.455	30	40	CGEB	
CC1(C)CC(=O)C(c2ccccc2[N+](=O)[O-])=C(O)C1	4877387	MCSKAXDFZWOEOO-UHFFFAOYSA-N	261.277	3.253	30	40	CGEB	
CC1(C)[C@H]2C[C@H]1C1=CCC(C#N)(C#N)C(C#N)(C#N)[C@@H]1C2	100355817	XUDZQZTUNWXWFY-FPMFFAJLSA-N	276.343	3.066	30	40	CGEB	
COc1cccc(O)c1C(=O)/C=C/c1ccccc1	4252734	ZGXVPIGRFJUIEA-ZHACJKMWSA-N	254.285	3.297	30	40	CGEB	
CC(C)(C)OC(=O)NC(C)(C)c1ccc(C#N)cc1	514261055	AGRYHTNYRWVBKN-UHFFFAOYSA-N	260.337	3.318	30	40	CGEB	
Cc1cc(N2CCOCC2)ccc1/C=N\c1cccc(O)c1	409074128	KHXPWPABVOHARK-UYRXBGFRSA-N	296.370	3.288	30	40	CGEB	
CC(=O)[C@@](C#N)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	3844675	SOEJMSPUQCBUSS-KRWDZBQOSA-N	294.310	3.188	30	40	CGEB	biogenic
COCCCN(C)[C@H](C#N)c1c(F)cccc1Cl	96443296	INSMTWXMCSRVEH-GFCCVEGCSA-N	270.735	3.012	30	40	CGEB	
[N-]=[N+]=Nc1ccc(NCCCCC(=O)O)c([N+](=O)[O-])c1	98175209	DJFLVXVRVQOGEM-UHFFFAOYSA-N	279.256	3.203	30	40	CGEB	
C=CCOCCC(F)(F)C(F)(F)Br	98210631	AMLKVTOGOXBIRZ-UHFFFAOYSA-N	265.044	3.202	30	40	CGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H]1C[C@@H]1C1CC1	89632272	KQNXFYCENBIQSO-IAGOWNOFSA-N	267.372	3.003	30	40	CGEB	
Cc1ccc(/C=C2/CCC[C@@H](CN(C)C)C2=O)cc1	174033	QOCSMRCWFGVLHP-QZFKAFNDSA-N	257.377	3.309	30	40	CGEB	
C=CCC1=C(C)[C@H](OC(=O)/C=C/c2ccccc2)CC1=O	1596334	IDHUQDXVBSBEOO-SXSDINLZSA-N	282.339	3.477	30	40	CGEB	
O=C(/C=C/c1ccsc1)c1ccc2c(c1)OCO2	5129156	PTRNVFDAAZIUGG-HNQUOIGGSA-N	258.298	3.373	30	40	CGEB	
C=CC[C@@]12CC(=O)CC[C@H]1c1ccc(OC)cc1C2=O	1630465	CXRDSDFDNUARSP-DOTOQJQBSA-N	270.328	3.291	30	40	CGEB	
COC1=C(Br)C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	4266975	KFKZGCHSBFNDLQ-JVXZTZIISA-N	273.170	3.265	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1	32819516	HPFDQTSPTHJNDX-HOCLYGCPSA-N	268.360	3.353	30	40	CGEB	
COc1ccc(/C=N/c2cccc(C#N)c2)cc1OC	566880	IWRCBOFWUKFOTK-WOJGMQOQSA-N	266.300	3.326	30	40	CGEB	
C[C@@H](Oc1c(Cl)cccc1Cl)C(=O)/C=C/N(C)C	1404178	AHZPESLRRNYVFQ-FCZSHJHJSA-N	288.174	3.405	30	40	CGEB	
CCN(C)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1	69438725	SNUOUXLMAHQBBG-UHFFFAOYSA-N	280.327	3.442	30	40	CGEB	
C[C@H](C1CC1)N(CCC#N)C(=O)CCc1ccsc1	69587407	XDKRRAXQKZFZCR-GFCCVEGCSA-N	276.405	3.221	30	40	CGEB	
CCn1c(N/N=C/c2ccco2)nc2ccccc21	408692238	ICWVNPOUYJXBQO-XNTDXEJSSA-N	254.293	3.095	30	40	CGEB	
Cc1ccc(C)c(OCC(=O)Nc2ccc(CC#N)cc2)c1	78965268	OOIVEKDCBXJOPP-UHFFFAOYSA-N	294.354	3.387	30	40	CGEB	
O=C1C=C/C(=N/c2cccc3c2C(=O)c2ccccc2-3)O1	96900382	BRJBPZLWRIVBOR-JXAWBTAJSA-N	275.263	3.041	30	40	CGEB	
CC(=O)O[C@@]12/C(=N/O)CCCCC[C@H]1c1ccccc12	16958279	QHNXIXKNGVLYPZ-HJJWUPLKSA-N	273.332	3.337	30	40	CGEB	
CCOC(=O)c1ccc(/N=C(/C)NC(C)(C)C)cc1	17124664	UOMYLKHWYXGJKX-UHFFFAOYSA-N	262.353	3.301	30	40	CGEB	
C#CC(CC)(CC)NC(=O)CSc1ncccc1Cl	11249517	OFDYQRDHGYEBRI-UHFFFAOYSA-N	296.823	3.135	30	40	CGEB	
O/N=C\c1c(Sc2ccccc2)nc2sccn12	100923044	OEOAEDXSNYJFPL-JYRVWZFOSA-N	275.358	3.355	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@H]2Cc2ccccc2)c1	25516759	QPIUZITYBCDUAZ-SFHVURJKSA-N	290.366	3.406	30	40	CGEB	
N#Cc1ccsc1NC(=O)[C@H]1Cc2ccccc2S1	48260315	GFVHJXDZUVSLGV-GFCCVEGCSA-N	286.381	3.275	30	40	CGEB	
C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N	2207747	XMEZUIVLHTUGEP-UHFFFAOYSA-N	297.383	3.339	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1csc(C)n1	8718269	KYMJXCGVXFWFPI-CQSZACIVSA-N	285.372	3.204	30	40	CGEB	
N#Cc1ccc(C(=O)NCCCOC2CCCCC2)cc1	6988833	KPKCAUUAMOOKKB-UHFFFAOYSA-N	286.375	3.027	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(CC)cc2)C1=O	409095520	IEVDMQPIUZNFPL-JLHYYAGUSA-N	273.357	3.471	30	40	CGEB	
Cc1cc(/C=N\c2cccc(C)n2)c(O)c([N+](=O)[O-])c1	33900054	TUZWUZVRMUUNPQ-NVNXTCNLSA-N	271.276	3.063	30	40	CGEB	
CN(C)/N=C/c1cccc(OCc2ccc(F)cc2)c1	41224004	FURDPQWRZOWVDY-WOJGMQOQSA-N	272.323	3.300	30	40	CGEB	
CCO[C@H](C)OCC#Cc1cc(Cl)ccc1OC	95631523	UBDOUJHRXLKFNE-NSHDSACASA-N	268.740	3.099	30	40	CGEB	
O[C@H](c1c(F)cccc1C(F)(F)F)C(F)(F)F	84933502	FILFVZPFBLACAG-SSDOTTSWSA-N	262.124	3.440	30	40	CGEB	
C(=N/c1ccc(N2CCOCC2)cc1)\c1cccs1	572173	CZHQXKKSISLQEW-FOWTUZBSSA-N	272.373	3.335	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(O)c2)c(O)c1	4280616	REZLOMBHXVOHSX-VMPITWQZSA-N	270.284	3.003	30	40	CGEB	
N#Cc1cccc(CNCC2(c3ccccc3)CC2)c1	30637467	KWETZHXBSNJGCT-UHFFFAOYSA-N	262.356	3.380	30	40	CGEB	
C=CCC[C@H]1[N@](S(=O)(=O)c2ccc(C)cc2)C1(C)C	2049251853	YHBBEILYFKAHKH-ZBFHGGJFSA-N	279.405	3.113	30	40	CGEB	
CCOP(=O)(OCC)[C@H](C#N)Cc1ccc(OC)cc1	1720898	WNHLGLYPKOVKGB-AWEZNQCLSA-N	297.291	3.396	30	40	CGEB	
N#Cc1cccc(NC2CCN(Cc3ccncc3)CC2)c1	97082112	MASNRJIBPUVIDX-UHFFFAOYSA-N	292.386	3.030	30	40	CGEB	
COc1ccc2c(c1)CCc1cc(C(=O)OCC#N)sc1-2	4950003	PIPJZGDUKRXYKF-UHFFFAOYSA-N	299.351	3.203	30	40	CGEB	
CCc1ccc(C(=O)[C@H](C#N)C(=O)NC2CCCCC2)cc1	103503878	DOPWSLWSDZDUNW-INIZCTEOSA-N	298.386	3.020	30	40	CGEB	
Cc1noc(C(C)C)c1C(=O)N[C@@H](C)c1ccc(C#N)cc1	26120868	PJAUSOFBBLOLRR-NSHDSACASA-N	297.358	3.469	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc3ncsc3c2)c1	3370362	MPULVIXQIRSMJD-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc(Cl)cc1	4188074	JAQODRGERFVLOS-XDHOZWIPSA-N	299.761	3.263	30	40	CGEB	
C/C(=N/OC(=O)c1cccc(Cl)c1)c1nccs1	6261744	QWJKIQCMGUZDAH-NVNXTCNLSA-N	280.736	3.378	30	40	CGEB	
CC(C)CCN(CCC#N)Cc1cc2ccccc2[nH]c1=O	72691077	VRHDZCCEQVUHLN-UHFFFAOYSA-N	297.402	3.290	30	40	CGEB	
CN(C(=O)/C=C/c1cccc(C#N)c1)c1ccccc1	32642693	QUMWTHLEEXYLBU-ZHACJKMWSA-N	262.312	3.234	30	40	CGEB	
CC(C)c1csc([C@H](C#N)C(=O)c2cccn2C)n1	80457686	XRENREDUQYSEPW-SNVBAGLBSA-N	273.361	3.095	30	40	CGEB	
N#C[C@H](C1=CN2CC(Cl)=CC=C2N1)c1ccccc1	199433306	DWUOZRKWKGQJIP-ZDUSSCGKSA-N	269.735	3.018	30	40	CGEB	
N#Cc1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)cc1	45225614	PKXMQOOXBSYJGU-UHFFFAOYSA-N	294.329	3.045	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]	33376689	JBPHVKCHXMKECM-ALCCZGGFSA-N	297.266	3.220	30	40	CGEB	
C/C(Cn1nc(C)cc1C)=N\Nc1nc2ccccc2o1	6527863	WAKLOWPJWHNZLQ-GZTJUZNOSA-N	283.335	3.129	30	40	CGEB	
C[C@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12	104068218	ILJDPEMUJYUKMG-MTYWFVNZSA-N	284.355	3.045	30	40	CGEB	
C[C@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(C#N)cc1	26127105	GBCDJJGQSSLQPF-AWEZNQCLSA-N	290.366	3.467	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)CCn1ccc2ccccc21	58174433	VKQJCBLIGVVAMQ-CQSZACIVSA-N	283.375	3.040	30	40	CGEB	
C=CC[N+]1(CC#Cc2cccc3ccccc23)CCOCC1	2227703	XSNDAAHIKYQBOQ-UHFFFAOYSA-N	292.402	3.224	30	40	CGEB	
CC(C)C[C@@H](C#N)NC(=O)CCc1c[nH]c2ccccc12	69417189	WTUXSRQDZWXIAM-AWEZNQCLSA-N	283.375	3.155	30	40	CGEB	
C[C@@H]1CN(C)c2ccccc2CN1CCC(C)(C)C#N	95446899	DVIMNRBQMAEPKA-CQSZACIVSA-N	271.408	3.267	30	40	CGEB	
N#Cc1ccc(CSc2nc(-c3ccccn3)n[nH]2)cc1	75140374	LEJFYQHSCYJQRD-UHFFFAOYSA-N	293.355	3.031	30	40	CGEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CCCCC1	35672238	NVLYYIWCYQJNEY-UHFFFAOYSA-N	298.302	3.112	30	40	CGEB	
C=CCOc1c(Br)cc(F)cc1C#N	225285470	QWXSDCZKJICTSE-UHFFFAOYSA-N	256.074	3.025	30	40	CGEB	
C=CCCC[C@@H](C)NC(=O)N1CCCC[C@H]1c1cn[nH]c1	97234251	SPWXVMZKZFFINQ-HIFRSBDPSA-N	290.411	3.391	30	40	CGEB	
COc1cccc(F)c1C(=O)/C=C/c1cccnc1	96429865	OATSWQDVSWXUMM-BQYQJAHWSA-N	257.264	3.125	30	40	CGEB	
Cc1cccc(C)c1/N=C1\C(=O)Nc2ccccc21	13118306	VJEYXGVMFJVREE-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
CCCCCCCCc1n[nH]c(S[C@@H](C)C(=O)O)n1	17357255	OTTGZMFFWIHQPC-JTQLQIEISA-N	285.413	3.273	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/C[C@@H]2OCCc3ccccc32)c1	341186	MWXUSBCXCMJOJS-SZLZGVTBSA-N	296.326	3.328	30	40	CGEB	
C=C(C)CNC(=S)N1C[C@]2(C)C[C@H]1CC(C)(C)C2	6692432	DATPVEKOFAVZNL-IUODEOHRSA-N	266.454	3.338	30	40	CGEB	
CSc1nnc(C(F)F)n1/N=C/c1ccc(C)s1	2788825	QRCISMUODXEBRO-WLRTZDKTSA-N	288.348	3.190	30	40	CGEB	
C=CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	2755911	KQSBNMPSVMQZHG-UHFFFAOYSA-N	297.383	3.311	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F	103539699	HZTIKNWLZSIYHM-GSVOUGTGSA-N	266.034	3.108	30	40	CGEB	
CO/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1	12784378	RGLBYGKSHLHRMJ-WOJGMQOQSA-N	299.326	3.033	30	40	CGEB	
N#Cc1ccc(CCC(=O)OCc2ccc(C#N)cc2)cc1	12953250	XLOXSDIKTUCGOM-UHFFFAOYSA-N	290.322	3.106	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCc2ccccc21	48770097	OHQZUDSSUSKDBZ-CZUORRHYSA-N	270.376	3.115	30	40	CGEB	
N#Cc1ccc(OC(=O)c2ccc(F)cc2F)cc1	6212036	NPWXUCAIUSXGEJ-UHFFFAOYSA-N	259.211	3.056	30	40	CGEB	
O=C(CO/N=C/c1ccccc1Cl)N1CCCCCC1	7781065	OMPHGIVFGSKLLD-GZTJUZNOSA-N	294.782	3.093	30	40	CGEB	
C=CC[C@H](C)[C@@H](C)NCc1ccc(-n2ccnc2C)nc1	95967376	AGJXUEDOJOXLFZ-UONOGXRCSA-N	284.407	3.266	30	40	CGEB	
N#Cc1ccccc1NC(=O)N1CCOC12CCCCC2	3851514	SIRWNYOUMDKFCI-UHFFFAOYSA-N	285.347	3.083	30	40	CGEB	biogenic
Clc1cccc(C#CCO[C@@H]2CCCCO2)c1	95631790	GJELDPOWXWVTFB-CQSZACIVSA-N	250.725	3.235	30	40	CGEB	
C=CCCCCCCCC/C=C/C[C@H](O)C[C@H](O)CO	72320372	XGZOTDFONIAWEC-YFXCHKOLSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
N#Cc1c(F)c(Br)cc(F)c1Br	306900770	MNLWJEZEGHFSDQ-UHFFFAOYSA-N	296.896	3.361	30	40	CGEB	
Cc1ccc(/N=C2\NC(=O)[C@H](Cc3ccccc3)S2)cc1	5696100	RNPKDPVBHACDRW-HNNXBMFYSA-N	296.395	3.457	30	40	CGEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccccc(=O)c1O	19909650	AZEUZOUZYFVAMU-CMDGGOBGSA-N	286.714	3.302	30	40	CGEB	
Cc1cccc(O)c1/N=C/c1ccc([N+](=O)[O-])cc1	59996	XTEBVHJWOWVYNU-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
N#Cc1cccc(NC(=O)N(Cc2ccccn2)C2CC2)c1	40526265	HCYVRCCIYRWCJV-UHFFFAOYSA-N	292.342	3.150	30	40	CGEB	
C=C(C)C(CCC(C)C)(C(=O)OCC)C(=O)OCC	1716630	ZQWOETMKUKEHIB-UHFFFAOYSA-N	270.369	3.111	30	40	CGEB	
COc1ccc(OC)c(/C=C\C(=O)c2ccccc2O)c1	4691811	URPAREMBXBSUFI-CLFYSBASSA-N	284.311	3.306	30	40	CGEB	
C/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1	12403930	UQBFSNNCMXTTPA-ATVHPVEESA-N	298.298	3.484	30	40	CGEB	
Cc1cc(C)cc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)c1	102782198	NEDWMQAPECPOTG-INIZCTEOSA-N	292.338	3.265	30	40	CGEB	
COc1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1	44842415	ZPXIAFPCBIKIQN-BQYQJAHWSA-N	297.310	3.232	30	40	CGEB	
Cc1cc(C)cc(NC(=O)[C@H](C#N)Cc2ccncc2)c1	49874976	MOBCPAPYJPDFHF-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(OCC#N)cc2)c(C)c1	18829859	NXNDOIVDRDZTKQ-UHFFFAOYSA-N	280.327	3.458	30	40	CGEB	
N#CCCCSc1nnc(COc2ccc(F)cc2)o1	65576538	ZVBCMCUTAAZJDK-UHFFFAOYSA-N	293.323	3.184	30	40	CGEB	
C[C@H](C1CC1)N(C)Cc1cn2ccccc2c1C#N	65612796	ZBMVEZYMVXBSFG-GFCCVEGCSA-N	253.349	3.041	30	40	CGEB	
Cc1ccccc1-n1cnnc1SC[C@H](C#N)CCC#N	7112359	NFWCALSGSDJJGJ-ZDUSSCGKSA-N	297.387	3.111	30	40	CGEB	
CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1	225800099	XSKRGVIOMDPEME-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
C#CCN(Cc1ccccc1Cl)C(=O)c1ccncc1	60163481	UNXYZIRXGIPUBX-UHFFFAOYSA-N	284.746	3.011	30	40	CGEB	
CCO[C@@H]1Oc2ccccc2-c2nc(C)c(C#N)cc21	13214997	RPRCCCHNLNIUSC-MRXNPFEDSA-N	266.300	3.356	30	40	CGEB	
COc1ccc(-c2nnc(-c3cccc(C#N)c3)o2)cc1	16217516	RHDHYULWHQWGEB-UHFFFAOYSA-N	277.283	3.284	30	40	CGEB	
C[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1590711	FHFGLPJJZGSQLF-LAHYYIKRSA-N	251.757	3.120	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)c1cccc(C#N)c1	5688177	XNTSQDJXVUTKPU-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
C=C(C)CSc1nnc(Cc2ccccc2)n1C	40456787	LRFHDJSVSVFKEM-UHFFFAOYSA-N	259.378	3.074	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)[C@@H]2CC=CCC2)s1	100871601	XCLPFZUPOGIZGN-NEPJUHHUSA-N	273.357	3.304	30	40	CGEB	
C=C(C)CNC(=S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C	101385890	IQSLDDYNERHBRA-YDCWUURFSA-N	277.437	3.005	30	40	CGEB	
C=C(C)C(=O)OCCOc1ccc2ccccc2c1	2571989	WKKBMNXGIHNKTN-UHFFFAOYSA-N	256.301	3.338	30	40	CGEB	
C(=N\[C@@H]1CCCC[C@@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1	104227925	WTLWSXYTKRRXRH-MENGXNDJSA-N	268.364	3.192	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C	545978	HYNKOXBDDMRJGU-IAQYHMDHSA-N	287.334	3.075	30	40	CGEB	
CC[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O	100366831	FNLMDINMPUBPBS-XDWCRNJNSA-N	250.338	3.049	30	40	CGEB	
COc1cc(C(=O)/C=C/c2cccc(C#N)c2)ccc1O	12798258	UNFZLFQCAULYQR-FNORWQNLSA-N	279.295	3.169	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccccc2C(F)(F)F)cn1	12951374	IAXGEDUUSWVQDT-VOTSOKGWSA-N	280.249	3.335	30	40	CGEB	
CCc1nc(CN(C)c2snc(Cl)c2C#N)cs1	49056477	KDEWMRXECNRYCD-UHFFFAOYSA-N	298.824	3.323	30	40	CGEB	
C[C@H](C#N)Sc1nnc(NCc2ccc(F)cc2)s1	8944827	JBXWARZKGYUKOH-MRVPVSSYSA-N	294.380	3.293	30	40	CGEB	
N#Cc1ccc(N2CCc3sccc3C2)c([N+](=O)[O-])c1	14324597	YMYQVFNOOTZJJN-UHFFFAOYSA-N	285.328	3.091	30	40	CGEB	
CC(C)(C)c1csc(CNC(=O)c2cccc(C#N)c2)n1	69532468	QPVZRSYEVHUUCW-UHFFFAOYSA-N	299.399	3.242	30	40	CGEB	
COc1cccc(/C=N/c2cc(C)c(C)cc2O)c1O	70461129	KEFADMDUPOZPDS-RQZCQDPDSA-N	271.316	3.474	30	40	CGEB	
COc1ccc(-c2nc3cc(C#N)ccc3o2)cc1OC	216792728	OOUNOKZLFCRUEZ-UHFFFAOYSA-N	280.283	3.384	30	40	CGEB	
N#CCC(=O)N[C@H](c1ccc(F)cc1F)C1CCCC1	195567507	KDGQTBGBNZXJPG-HNNXBMFYSA-N	278.302	3.226	30	40	CGEB	
CN(C)/C=C\C(=O)c1cc2cc(Br)ccc2o1	97463396	UFYBYIOGVPOGCO-WAYWQWQTSA-N	294.148	3.453	30	40	CGEB	
CC[C@H](CC#N)N[C@H](C)CCc1ccc2c(c1)OCO2	54182571	FCGJJXXCPUIFKI-TZMCWYRMSA-N	274.364	3.018	30	40	CGEB	
ClC1=C/C(=N\Br)C=C/C1=N\Br	17130215	SVLAFNKYGUOHNS-FZPAMEBWSA-N	298.365	3.181	30	40	CGEB	
O=C(/C=C\NCc1cccc(Cl)c1)C(F)(F)F	2570317	LFRJAHSTRGCYEF-PLNGDYQASA-N	263.646	3.075	30	40	CGEB	
N#Cc1ccc(NCc2ccc(OC(F)(F)F)cc2)nc1	40024908	QCRBRRJPNGWRTJ-UHFFFAOYSA-N	293.248	3.464	30	40	CGEB	
C=C(C)C(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1	2565786	IMIRTMYIIZODPG-UHFFFAOYSA-N	293.326	3.210	30	40	CGEB	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cc(C#N)c3ccccc32)C1	51319053	SSKRDTJKAABFDP-ZIAGYGMSSA-N	295.386	3.017	30	40	CGEB	
N#Cc1ccsc1NC(=O)CSc1ccccc1F	3473354	ZDIKHNAZBCHCTB-UHFFFAOYSA-N	292.360	3.490	30	40	CGEB	
C#CC[C@@H](OC(=O)c1cccc(Cl)c1F)C1CC1	95418626	KNHHQNXNWGUHTO-GFCCVEGCSA-N	266.699	3.438	30	40	CGEB	
C=Cc1ccc(C(=O)N(CC#N)c2ccccc2)cc1	330032258	KEBWUEFRAJRUJP-UHFFFAOYSA-N	262.312	3.500	30	40	CGEB	
C[C@@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N	123449550	GWGBSKZHPKJGTO-QFYYESIMSA-N	255.770	3.453	30	40	CGEB	
CCOC(=O)/C(C)=N/Nc1cc(C(F)(F)F)ccc1C	82169974	UYLNCXWVBYISAJ-RQZCQDPDSA-N	288.269	3.365	30	40	CGEB	
Cn1cc(/C=C/c2ccncc2C#N)c(C(C)(C)C)n1	285209941	RQSKDKXGEUBGPY-AATRIKPKSA-N	266.348	3.155	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Sc2ncccn2)cc1	5745323	GCFDFZBRYAWEFM-JXMROGBWSA-N	256.330	3.274	30	40	CGEB	
Sc1nc(-c2ccccc2)cn1/N=C/c1ccco1	6211001	WJLHECYEIGHWDM-OQLLNIDSSA-N	269.329	3.314	30	40	CGEB	
Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C#N)n1C	34714472	KPSNWSHZZWVLES-NSIKDUERSA-N	297.745	3.351	30	40	CGEB	
COc1ccccc1-c1cc(CC(C)C)nc(C#N)c1N	33554	AZZNQCRYMXDKIZ-UHFFFAOYSA-N	281.359	3.410	30	40	CGEB	
O=C1C(=Cc2ccc(N3CCCC3)o2)C(=O)c2ccccc21	533459	AKEMHQRRNRNBGM-UHFFFAOYSA-N	293.322	3.342	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cn1	44027417	ARLMMAUXDFEJJR-FARCUNLSSA-N	280.249	3.335	30	40	CGEB	
C=CCNC(=O)Nc1nc2c(Cl)cccc2s1	5725794	UYFZHJLEJWDWRA-UHFFFAOYSA-N	267.741	3.257	30	40	CGEB	
Oc1ccc(/C=N/Nc2ccc3ccccc3n2)c(O)c1	4982253	DCMXMMXKJZXPCW-LICLKQGHSA-N	279.299	3.092	30	40	CGEB	
N#Cc1cccc(NC(=O)CCC(=O)c2ccccc2)c1	8115099	WBDUELVHOSUBIM-UHFFFAOYSA-N	278.311	3.160	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)Nc1cccc2cccnc12	72314430	ALDXWXARCVQLSR-LLVKDONJSA-N	268.320	3.001	30	40	CGEB	
O=C(/C=C/NCc1cccnc1)c1ccc(Cl)cc1	32100138	IFNASRNNGADKMN-VQHVLOKHSA-N	272.735	3.221	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccc(NC(C)=O)cc2)c1	75138302	BQNIUQUIYWVBPO-UHFFFAOYSA-N	293.326	3.270	30	40	CGEB	
CCC1=CCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13407733	PLCQRJYAZBQAGY-SDNWHVSQSA-N	290.279	3.401	30	40	CGEB	
O=C1CCCC2=C1Nc1ccc(Br)cc1C2	100033297	MJYSOPGDQVOLTQ-UHFFFAOYSA-N	278.149	3.424	30	40	CGEB	
CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3	100812705	AVOUJRWMHHYDNP-OQLLNIDSSA-N	259.378	3.397	30	40	CGEB	
CC(C)c1nnc(SCc2ccccc2C#N)o1	20034481	WLHOIDZIRMEOJM-UHFFFAOYSA-N	259.334	3.357	30	40	CGEB	
COc1ccc(/N=C\c2ccc(OC)c(OC)c2)cc1	102105228	CVLTWAVADRVOHE-BOPFTXTBSA-N	271.316	3.463	30	40	CGEB	
Cc1ccc2c(c1)N/C(=C/C(=O)c1ccccc1)C(=O)O2	100840743	OVKBNSPEEQBQCO-GXDHUFHOSA-N	279.295	3.093	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O	4070534	CZBXCNIZJYDXHG-SOFGYWHQSA-N	296.322	3.450	30	40	CGEB	
N#Cc1sc(Nc2ccc3c(c2)OCO3)nc1Cl	4054584	PBLGYAMVEJLGCZ-UHFFFAOYSA-N	279.708	3.140	30	40	CGEB	
O[C@@]1(C#CCN2CCCCC2)c2ccccc2[C@H]2CCC[C@H]21	5044026	WTAZDFHOPHONGU-RLLQIKCJSA-N	295.426	3.261	30	40	CGEB	
CCOC(=O)c1cccc(/N=C\c2ccccc2O)c1	5111066	NKZZZSBKNHXNBL-BOPFTXTBSA-N	269.300	3.320	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)c1	84012362	FIIYDLKBCPEABN-CMDGGOBGSA-N	299.761	3.015	30	40	CGEB	
CNc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C	98002726	FTHPTMXNXSVUIY-UHFFFAOYSA-N	297.149	3.135	30	40	CGEB	
C=CCNc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1C	75103440	OKKOBXXNFHGJTE-CYBMUJFWSA-N	272.392	3.465	30	40	CGEB	
CCCOc1ccc(NC(=O)[C@@](C)(CC)OC)cc1C#N	225791090	HNOAGWHDYGICFY-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
C=CCOc1cccc(NC(=S)N[C@H](C)CC)c1	225273499	RQVOLIHVXGFQCB-LLVKDONJSA-N	264.394	3.336	30	40	CGEB	
O=C(NO)c1ccc(-c2ccc(Cl)cc2Cl)o1	226290201	RBZHQGFJMUEGKD-UHFFFAOYSA-N	272.087	3.372	30	40	CGEB	
CCSCC[C@H](C)N(C)C(=O)c1ccc(C#N)cc1	96441225	LSJCTPHLEXHQJD-LBPRGKRZSA-N	276.405	3.162	30	40	CGEB	
CC(C)(C)OC(=O)N[C@H]1Cc2[nH]c3ccc(C#N)cc3c2C1	91301756	WQCGDEQLNYULRY-LLVKDONJSA-N	297.358	3.031	30	40	CGEB	
CC1=C/C(=N\NC(=S)Nc2ccccc2C)CC1	6298154	RWZGRGBJKRBEDC-VBKFSLOCSA-N	259.378	3.378	30	40	CGEB	
N#Cc1ccc(Cc2cnc(N)s2)c(C(F)(F)F)c1	22151214	RREGAHBRLATPIC-UHFFFAOYSA-N	283.278	3.207	30	40	CGEB	
O=C(O)c1cc(/N=C/c2ccccc2Cl)ccc1O	3156378	XCKPCAXWYBQLOP-LZYBPNLTSA-N	275.691	3.494	30	40	CGEB	
CCn1cc(CNc2cc(C#N)ccc2OC(C)C)cn1	97050903	WGXKGERNBPOHKC-UHFFFAOYSA-N	284.363	3.174	30	40	CGEB	
N#CC1(NC(=O)CCCc2nc3ccccc3s2)CCC1	63477243	OVGZIRPGZXKSGD-UHFFFAOYSA-N	299.399	3.181	30	40	CGEB	
C=C(Br)Cn1c([C@H](O)CC)nc2ccccc21	7548119	WVEZVXCGTYFUNY-GFCCVEGCSA-N	295.180	3.388	30	40	CGEB	
COc1ccc(O)c(/C=N/Nc2ccc(F)cc2F)c1	7783498	QSLSEBLMBQQAFA-CAOOACKPSA-N	278.258	3.125	30	40	CGEB	
CC(=O)Nc1ccc(/C=C2/Cc3ccccc3C2=O)cc1	78890708	YFORMSPFIFEZKJ-GDNBJRDFSA-N	277.323	3.467	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccn(C3CCCC3)n2)cc1	32648456	QQZTZNGXUUTGEK-UHFFFAOYSA-N	280.331	3.122	30	40	CGEB	
COc1ccc(N/C(C)=C/C(=O)c2cccnc2)c(OC)c1	32138871	JOVIVVBLMPWWJM-FMIVXFBMSA-N	298.342	3.297	30	40	CGEB	
C[C@H]1CCC[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C1	33175519	XRHPIEUPRPPDRS-OPIZNEOISA-N	268.360	3.266	30	40	CGEB	
N#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1	49373792	BTSSIVDGWYWPCP-UHFFFAOYSA-N	254.245	3.045	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1ccc(C)cc1	225856208	YEWIHVPPIYZYAP-UHFFFAOYSA-N	253.349	3.251	30	40	CGEB	
C=CCn1c([C@H]2CC(=O)N(CCCC)C2)nc2ccccc21	14094753	MYTGDJIXRWXFMW-AWEZNQCLSA-N	297.402	3.338	30	40	CGEB	
COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1OC	6170704	HGHSGQKZDBCUDQ-MHWRWJLKSA-N	286.287	3.363	30	40	CGEB	
C=CCc1cccc(CNc2cccc3n[nH]nc23)c1O	19931902	JOHSSNRNZHMRMB-UHFFFAOYSA-N	280.331	3.004	30	40	CGEB	
C=CCSc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1	2751192	FLZOUNMBOBAZLN-UHFFFAOYSA-N	299.355	3.008	30	40	CGEB	
N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1	545323	WZVMSOYOJSVRQW-UHFFFAOYSA-N	279.299	3.461	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(F)cc2)cc1	103503758	BGIVQRWSRPYUBS-OAHLLOKOSA-N	296.301	3.095	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccc(OC)cc2)c1	23009696	LBRHIMGZAYUPSK-FMIVXFBMSA-N	277.323	3.328	30	40	CGEB	
N#CCC[C@H](C#N)CN1CCC[C@@H]1c1ccccc1	25305923	ITRJJZPOTPDQDP-GDBMZVCRSA-N	253.349	3.267	30	40	CGEB	
N#CCN(Cc1ccccc1)C(=O)C1CCCCC1	58364018	QEDLOIQIRNRBBB-UHFFFAOYSA-N	256.349	3.119	30	40	CGEB	
COCc1cc(C)nc(N/N=C/c2ccc(C)cc2)c1C#N	4179471	YUTIUEJGSKFSMP-VXLYETTFSA-N	294.358	3.163	30	40	CGEB	
CSc1nsc(N/N=C/c2ccccc2F)c1C#N	4474864	ZUIBIYYXGXPADH-VIZOYTHASA-N	292.364	3.322	30	40	CGEB	
CC(C)C[C@H](C#N)NC(=O)c1ccc(F)cc1Cl	71186265	CQINGKAHOUQIDX-SNVBAGLBSA-N	268.719	3.147	30	40	CGEB	
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(N(C)C)cc1	4881966	IXODRPLFGLKPSZ-CNIAIOPBSA-N	259.397	3.349	30	40	CGEB	
N#Cc1cnc(N2CCC[C@H](C(F)(F)F)C2)c(Cl)c1	69462871	GHZANIHFYHPQQY-VIFPVBQESA-N	289.688	3.385	30	40	CGEB	
C=CCNc1oc(/C=C/c2cccc(OC)c2)nc1C#N	8494519	NSOGSCXSNPQEMF-BQYQJAHWSA-N	281.315	3.323	30	40	CGEB	
Cc1cnn(C[C@@H]2CCCCN2Cc2cccc(C#N)c2)c1	69663389	UPPNKYBLHJBFMJ-SFHVURJKSA-N	294.402	3.118	30	40	CGEB	
CCS/C(=N/Nc1ccc(Cl)cc1)C(C)=O	102457626	NSAKMQIQFOYQEG-SDNWHVSQSA-N	256.758	3.408	30	40	CGEB	
CCn1cccc1/C=N\c1cc([N+](=O)[O-])ccc1OC	408931646	OMNJIYCICMRTTA-GDNBJRDFSA-N	273.292	3.175	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1CCC[C@@H](C)C1	225865757	IVBDJFRPKHHCNE-VXGBXAGGSA-N	260.385	3.149	30	40	CGEB	
N#Cc1cn(C(=O)c2ccccc2F)c2ccccc12	49855254	CVXQEDLLXMIFQR-UHFFFAOYSA-N	264.259	3.341	30	40	CGEB	
ON=C(Cc1ccccc1)/C(Cc1ccccc1)=N/O	250824491	VQEMLGFYAITSCB-WIMRMNCLSA-N	268.316	3.132	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@](C)(CC)Cc1ccccc1	5954728	NRQJBGPWJLKSHK-GDBMZVCRSA-N	259.349	3.348	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2cccc(C#N)c2)c1	12775834	CRQWAPYHWOTDQH-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1ccc(/N=C(\c2cccs2)N2CCOCC2)cc1	13116847	HKAYRYPFJJPXFO-WUKNDPDISA-N	286.400	3.467	30	40	CGEB	
CCOC(=O)[C@H]1S/C(=N\c2ccc(Cl)cc2)N=C1C	16957288	LOZSLWPMGHHHHK-CQINNJSPSA-N	296.779	3.467	30	40	CGEB	
CCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1	5431551	JKYKTRAKEYLIHX-WUKNDPDISA-N	271.316	3.408	30	40	CGEB	
CC(C)(C)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	32904666	YUZFWCHRDTZZGA-UHFFFAOYSA-N	283.293	3.219	30	40	CGEB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(C#N)c1	31489486	KRMOOIDCBJKBSX-IJAHNMCUSA-N	268.360	3.266	30	40	CGEB	
CC(C)=CCC1=C(O)C(=O)C(CC=C(C)C)=C(O)C1=O	1638351	APLSNGWAJOIUHT-UHFFFAOYSA-N	276.332	3.475	30	40	CGEB	
S=C(N/N=C/c1ccc2c(c1)CCC2)Nc1ccccc1	6514400	HVRCMTFIRBFFHL-LDADJPATSA-N	295.411	3.496	30	40	CGEB	
Brc1cccc(/C=N/N=C\c2ccco2)c1	8637406	COGCHNSKKKYONQ-YVKOIJOCSA-N	277.121	3.495	30	40	CGEB	
Cc1cc2ncn(/N=C/c3ccc4c(c3)OCO4)c2cc1C	3186995	FNZIIEWEQMRYPZ-UFWORHAWSA-N	293.326	3.264	30	40	CGEB	
COc1ccc(CCNc2cccc(F)c2C#N)cc1	24980896	WHOAFVPQSWOMRU-UHFFFAOYSA-N	270.307	3.361	30	40	CGEB	
O=C1/C(=C2\Nc3ccc(F)cc3C2=O)Nc2ccc(F)cc21	104252805	OPWKUYRJKWJOMD-BUHFOSPRSA-N	298.248	3.093	30	40	CGEB	
N#Cc1ccccc1OCc1nnc(-c2ccc(F)cc2)o1	12617076	TXYWNJDMRZHAHV-UHFFFAOYSA-N	295.273	3.326	30	40	CGEB	
CCCC[C@H](CC)CC(=O)N[C@@]1(C#N)CCSC1	71910149	DSQABOHMXPBZSQ-GXTWGEPZSA-N	268.426	3.108	30	40	CGEB	
Cc1sc2ncn(CCC#N)c(=O)c2c1-c1ccccc1	5263626	GAVWSQLMMTWRDP-UHFFFAOYSA-N	295.367	3.347	30	40	CGEB	
C[C@H](Oc1ccccc1F)c1nnc(S[C@H](C)C#N)o1	4938054	QRNZISFZRXXFEK-BDAKNGLRSA-N	293.323	3.353	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=N/OCc1ccccc1	7989664	KEMRHLZCDLUALI-XNTDXEJSSA-N	256.261	3.146	30	40	CGEB	
Cc1ncc(C(=O)O[C@@H](C)c2cccc(C#N)c2)s1	72271781	DRDFBEOCJNNJOM-VIFPVBQESA-N	272.329	3.241	30	40	CGEB	
COC(C)(C)C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1	97144961	ONZUKJHQNWSYHK-JTQLQIEISA-N	277.324	3.082	30	40	CGEB	
Cc1cc(OCc2cccc(C#N)c2F)ccc1[N+](=O)[O-]	95455408	BLIDWSHHTZALLU-UHFFFAOYSA-N	286.262	3.493	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1	36139768	LTZSCSCUDMDEQO-UHFFFAOYSA-N	291.354	3.411	30	40	CGEB	
CN(C)c1ccc(/C=N\Nc2ccccn2)c(Cl)c1	31667588	IFUHPWNLPWZCJD-YVLHZVERSA-N	274.755	3.247	30	40	CGEB	
COc1cccc(/C=N/Cc2ccc(F)cc2F)c1O	44836081	QTDJQTPCDAZGFR-GIJQJNRQSA-N	277.270	3.298	30	40	CGEB	
CCC(=O)OCC#Cc1ccc(Cl)c(Cl)c1	95633478	MANLDLNCLZNAKT-UHFFFAOYSA-N	257.116	3.298	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc(F)cc1	14467023	RZQJEUPJEFFIPS-NSHDSACASA-N	285.274	3.070	30	40	CGEB	
COc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1	3084695	KFDLCGICOSUZQG-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
C=CCOc1ccccc1C(=O)Nc1ccc(C#N)cc1	32796403	XKNCXTLSQKKSFL-UHFFFAOYSA-N	278.311	3.375	30	40	CGEB	
CCSC(=O)N1c2ccc(OC)cc2C=C[C@@H]1C#N	1649141	RRBZCSKOQKCQJF-LLVKDONJSA-N	274.345	3.294	30	40	CGEB	
CCOC(=O)CCC(=O)/C=C/C=C/c1ccccc1	4266295	NOOLYFXLGWXOAG-JMQWPVDRSA-N	258.317	3.168	30	40	CGEB	
O=C1C(=Cc2ccc(F)c(F)c2)C(=O)c2ccccc21	7740371	SCNSSFKIXLCARQ-UHFFFAOYSA-N	270.234	3.427	30	40	CGEB	
N#C[C@H](c1cccc(F)c1)N1CCO[C@H](c2ccccc2)C1	106540548	KIGQQERKXNIXBX-MSOLQXFVSA-N	296.345	3.464	30	40	CGEB	
CC(=O)n1c(C)cs/c1=N/N=C/c1ccc(Cl)cc1	1409747	BNKCWSQTIPNUDN-HLVCTGTRSA-N	293.779	3.106	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2c(F)cccc2F)n1	57993202	WAQIFKXFFFZKJC-QMMMGPOBSA-N	278.283	3.220	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(O)c1	408743279	ZSBDNGCSAYTXCQ-YCPFAOKUSA-N	293.326	3.133	30	40	CGEB	
N#Cc1ccccc1OCCSc1nccn1C1CC1	48834468	OBDVZKDFZCKVHO-UHFFFAOYSA-N	285.372	3.261	30	40	CGEB	
CN(C)/C=N/C(=S)Nc1ccc(Cl)c(Cl)c1	13545375	LTGRZTUZJVLSQM-AWNIVKPZSA-N	276.192	3.280	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	5129086	DXIFNBLJXZHOGP-GQCTYLIASA-N	297.266	3.220	30	40	CGEB	biogenic,in-vitro
N#Cc1ccc(C(=O)COc2ccc(C#N)cc2Cl)cc1	14120508	HXVLZJMIYQFFHR-UHFFFAOYSA-N	296.713	3.345	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N	95418886	GSVYTXYMOPWPOS-NSHDSACASA-N	292.766	3.156	30	40	CGEB	
Fc1cc(C#CCO[C@@H]2CCCCO2)ccc1Cl	95633391	VXIPOQDHSRCABW-CQSZACIVSA-N	268.715	3.374	30	40	CGEB	
CC1=CCC[C@H](C)[C@H]1CN(CCC#N)C[C@H]1CCOC1	252539504	ODFYCODYORYLRZ-BBWFWOEESA-N	276.424	3.231	30	40	CGEB	
N#CCCN(Cc1ccnc(Cl)c1)Cc1ccco1	81517982	ACGWHHNYDNLZIV-UHFFFAOYSA-N	275.739	3.244	30	40	CGEB	
Cc1ncn(-c2ccccc2)c(=O)c1/N=C/c1ccccc1	17142774	YISDMDJELKQQAT-XDHOZWIPSA-N	289.338	3.292	30	40	CGEB	
CCCCCCCCCC[S@](=O)CCC(=O)O	100245881	KYCOGPWGXFOPFT-QGZVFWFLSA-N	262.415	3.351	30	40	CGEB	
CC(C)n1cnnc1SCc1cc(C#N)ccc1F	11721856	IFGMKAHPAQIQIT-UHFFFAOYSA-N	276.340	3.162	30	40	CGEB	
O=C1Sc2ccccc2N/C1=C/C(=O)c1ccccc1	100476623	VCFSLMQXMWLUOB-JLHYYAGUSA-N	281.336	3.498	30	40	CGEB	
C#CCOc1cccc(CN2CCn3cccc3[C@@H]2CC)c1	57605216	VIVCJTPQYXOVCZ-SFHVURJKSA-N	294.398	3.467	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCC(=O)OC(C)(C)C)n1	18263223	SADGOAGRZJVDFX-UHFFFAOYSA-N	278.377	3.004	30	40	CGEB	
Cc1n[nH]c(=S)n1/N=C/c1ccccc1C(F)(F)F	5816042	YKFJRCVWKYQOLG-GIDUJCDVSA-N	286.282	3.150	30	40	CGEB	
CSc1ccc(NC(=O)N(CCC#N)C2CC2)cc1F	78938020	OPFXHXHGRWFFOF-UHFFFAOYSA-N	293.367	3.458	30	40	CGEB	
Cc1ccc(OC(C)C)c(B2OC(C)(C)C(C)(C)O2)c1	211227781	BNFKASMFCIRUBC-UHFFFAOYSA-N	276.185	3.081	30	40	CGEB	
C=CCCCCCCCCC/C=C/[C@@H](O)C[C@H](O)CO	72319939	JFWVTGPGCLTDNM-DCVVVBLRSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
O=C(O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1	498793	YMWVVSQLJBOUKA-OQLLNIDSSA-N	270.244	3.044	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccc(Cl)s2)cn1	40034697	KJACZOHKAAYNJZ-NSCUHMNNSA-N	252.726	3.031	30	40	CGEB	
Cc1ccc([C@@H](C)NC(=O)Nc2cccc(C#N)c2)o1	40526269	WORREEDPHCQJBE-LLVKDONJSA-N	269.304	3.342	30	40	CGEB	
N#Cc1ccccc1/N=C\c1ccccc1[N+](=O)[O-]	12375316	GSZQFLYVSNDEOH-YBEGLDIGSA-N	251.245	3.217	30	40	CGEB	
N#C[C@H](C(=O)c1cccs1)c1nc2ccccc2o1	3192105	QUSVHJPDAZGLML-SECBINFHSA-N	268.297	3.379	30	40	CGEB	
COC[C@@H](C)Nc1nc(-c2ccc(C#N)cc2)cs1	44867611	DWKHFGLYYPLMRG-SNVBAGLBSA-N	273.361	3.129	30	40	CGEB	
CN(Cc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1	12895649	XUQZOOFMXPXSHP-UHFFFAOYSA-N	283.306	3.361	30	40	CGEB	
COc1ccc(CCC(=O)N[C@@](C)(C#N)CC(C)C)cc1	69417222	MSOCNBHGCNHIRK-QGZVFWFLSA-N	288.391	3.072	30	40	CGEB	
N#Cc1cccc(CNC2CCN(c3ccccc3)CC2)c1	71825265	GKNGTIMFXCSNED-UHFFFAOYSA-N	291.398	3.317	30	40	CGEB	
CC(C)(C#N)CC[S@@](=O)c1ccc(C(F)(F)F)cn1	123363742	CVCOXTPZTMGAOW-IBGZPJMESA-N	290.310	3.148	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1	225883741	LBZCQWUUCFKUQF-UHFFFAOYSA-N	271.320	3.153	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1cccc(C)c1	225874382	BSVDDPZKGDKZFD-UHFFFAOYSA-N	283.375	3.478	30	40	CGEB	
Cc1cc(/C=C/c2ccncc2C#N)ccc1-n1cncn1	390834560	DBQUDCFBGINQGE-DUXPYHPUSA-N	287.326	3.013	30	40	CGEB	
N#Cc1cc2ccccc2nc1N1C[C@H]2CCC[C@@H]2C1	148319614	NTHLMBHDUSVMAS-ZIAGYGMSSA-N	263.344	3.343	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2ccc(F)cc2)nc1	41873425	AXCNYVRNWIOYEV-HNNXBMFYSA-N	267.307	3.434	30	40	CGEB	
Cc1ccc(NC(=O)/C(O)=C/C(=O)c2ccccc2)cc1	104817904	SUBYONHYQFEZQK-WJDWOHSUSA-N	281.311	3.258	30	40	CGEB	
Cc1nnc(N2CCC[C@H]2c2ccsc2)c(C#N)c1C	44976199	VJYZGQDUOYTIJB-AWEZNQCLSA-N	284.388	3.368	30	40	CGEB	
Cc1cc(C(=O)OCc2ccc(C#N)cc2)c(C)o1	3464461	WHILCKWHFAKJGV-UHFFFAOYSA-N	255.273	3.125	30	40	CGEB	
N#Cc1sc(NC(=O)c2ccc(F)c(F)c2)nc1Cl	4106279	GRGKVWVPFMJEPJ-UHFFFAOYSA-N	299.689	3.199	30	40	CGEB	
C=CCN(CC=C)Cn1nc(-c2cccs2)[nH]c1=S	6312859	FOYWIFYVIOWSBD-UHFFFAOYSA-N	292.433	3.301	30	40	CGEB	
Cc1cccc(NCC(=O)Nc2ccccc2C#N)c1C	9338993	RUYMLLXLRPAWIR-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
N#CCCN(Cc1ccco1)Cc1noc2c1CCCC2	78993184	PTWSEDIBIPZZSM-UHFFFAOYSA-N	285.347	3.062	30	40	CGEB	
C=CCSc1nnc(C)n1-c1ccc(OCC)cc1	409109029	ZTAXKWRHWOJZMP-UHFFFAOYSA-N	275.377	3.253	30	40	CGEB	
COc1cc(-c2c3c([nH]c(=N)c2C#N)CCCC3)ccc1C	408981189	VEEFONNCTDJWPX-UHFFFAOYSA-N	293.370	3.229	30	40	CGEB	
Cc1[nH]c2ccccc2c1/C=N\Nc1ccc([N+](=O)[O-])cn1	408750724	QWZTVDGFYQBVFG-MFOYZWKCSA-N	295.302	3.226	30	40	CGEB	
Cc1cc(SCc2ccccc2)ncc1/C=N/O	72223439	HTBWIPGDKJJVBY-CXUHLZMHSA-N	258.346	3.490	30	40	CGEB	
N#Cc1cccc(N2CCC(c3ccsc3)CC2)n1	186516469	GWALHCQXXXVDTP-UHFFFAOYSA-N	269.373	3.399	30	40	CGEB	
CC1(C)OB(c2cc(C3CCCC3)co2)OC1(C)C	198094002	KNLZZWSCEXIWOV-UHFFFAOYSA-N	262.158	3.236	30	40	CGEB	
N#CCCCN1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1	96501286	MYVZTJXWDHGFOP-AWEZNQCLSA-N	298.308	3.382	30	40	CGEB	
C[C@@H](C#N)OCCCC(F)(F)C(F)(F)Br	1083811092	VSGADJBOEPOGFG-LURJTMIESA-N	292.070	3.318	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cc(F)ccc2F)c1	3611286	HSECPXRKIXOZLU-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C=COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	137287867	ABKMQSRPKFUWEH-UHFFFAOYSA-N	290.081	3.141	30	40	CGEB	
COC1=C/C(=C\C=C\c2ccccc2)C(OC)=CC1=O	5248421	ZDVSZFUPSXRHKO-UYQSWCAZSA-N	268.312	3.270	30	40	CGEB	
N#Cc1ccccc1COC(=O)Cc1c[nH]c2ccccc12	5111828	JWPREJHCEIIAKF-UHFFFAOYSA-N	290.322	3.325	30	40	CGEB	
C=CCn1/c(=N/C(=O)CC)sc2cccc(C)c21	100909751	OTIUXAZDDBSDOB-PFONDFGASA-N	260.362	3.035	30	40	CGEB	
CCOc1cc(C(=O)O)ccc1OCc1ccccc1C#N	20027679	FMIIVCWFWUGOPU-UHFFFAOYSA-N	297.310	3.234	30	40	CGEB	
COC(=O)/C=C/c1ccc(-c2ccccc2C#N)o1	22124249	KVTUGZDKBAJYNF-VQHVLOKHSA-N	253.257	3.004	30	40	CGEB	
Cc1ccc(C(=O)C[n+]2cccc3cccc(O)c32)cc1	1667439	QJUHNLPIIVUYMJ-UHFFFAOYSA-O	278.331	3.024	30	40	CGEB	
C[C@@H]1C[C@@H](C)CN(c2oc(-c3cccnc3)nc2C#N)C1	35672214	FQTPBAMDZUXJRK-VXGBXAGGSA-N	282.347	3.091	30	40	CGEB	
CCCCCCCCCCNC(=S)NN(C)C	100980396	JVNYQOSYGIGMKT-UHFFFAOYSA-N	259.463	3.068	30	40	CGEB	
CC[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1	58265732	RGNKSXFQUUKBNS-GFCCVEGCSA-N	270.361	3.174	30	40	CGEB	
C=CCOc1ccc(C(=O)Nc2cc(C)ccn2)cc1OC	8163241	VKCYZSGIZFGNGN-UHFFFAOYSA-N	298.342	3.216	30	40	CGEB	
C[C@@H](Oc1cccc(C#N)c1)C(=O)NCCC1=CCCCC1	6401413	DTOPXSFCZKGVOE-CQSZACIVSA-N	298.386	3.332	30	40	CGEB	
COc1ccccc1/C=N/Nc1ncnc2ccccc12	4536816	RVQYMAUBVICOML-VXLYETTFSA-N	278.315	3.084	30	40	CGEB	
N#Cc1cccnc1NC1CCN(CC2CCCC2)CC1	71842024	MPLYJZXVVVREEM-UHFFFAOYSA-N	284.407	3.020	30	40	CGEB	
C[C@H](SC(F)(F)F)C(=O)Nc1ccc(C#N)cc1	33147144	ULMDNLMRRCXSHE-ZETCQYMHSA-N	274.267	3.138	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1cccc(C)c1	225855914	QJMVMSOBAXZKID-UHFFFAOYSA-N	253.349	3.251	30	40	CGEB	
CC(C)c1csc([C@@H](C#N)C(=O)c2cccn2C)n1	80457684	XRENREDUQYSEPW-JTQLQIEISA-N	273.361	3.095	30	40	CGEB	
N#C[C@H](Cc1cccs1)C(=O)Nc1ccc(F)cc1	419727	HJNFPONWSPBBSE-JTQLQIEISA-N	274.320	3.208	30	40	CGEB	
CC1CCC(N(C)C(=O)c2cccc(C#N)c2)CC1	25625278	GLKACSSLFWJGLI-UHFFFAOYSA-N	256.349	3.209	30	40	CGEB	
C[C@H]1C(=O)C(c2ccccc2)(c2ccccc2)CC[N+]1(C)C	1593249	GXOJULUVZJZSDL-INIZCTEOSA-N	294.418	3.410	30	40	CGEB	
[N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)C(c1ccccc1)=C2N	100113554	POSYVUQLWZAJOU-UHFFFAOYSA-N	298.327	3.200	30	40	CGEB	
N#Cc1cc2c(nc1SCc1cccnc1)CCC2	520238	NRZHTUSXFHJAIS-UHFFFAOYSA-N	267.357	3.129	30	40	CGEB	
CC(C)COc1cccc(C(=O)N[C@@](C)(C#N)C(C)C)c1	58169326	FXYPBGFPFQNSLH-KRWDZBQOSA-N	288.391	3.389	30	40	CGEB	
CC(=O)c1c(C)nc(C)nc1SCc1ccccc1C#N	12735099	ROZCHSOMTDIHFL-UHFFFAOYSA-N	297.383	3.460	30	40	CGEB	
CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21	5696412	LPNQTQXPHBVZQB-PLYKVXEXSA-N	297.358	3.085	30	40	CGEB	
S=C(N/N=C/[C@H]1CC=CCC1)NC1CCCCC1	7013691	GMZXRFAQHCDWKS-YGRGUWMTSA-N	265.426	3.125	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1ccc(N2CCCC2=O)cc1	7325140	MRCYMEAWBJJPNF-BJMVGYQFSA-N	292.338	3.105	30	40	CGEB	
O=C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1	15987500	UVAQBCAFFKQNTP-NBVRZTHBSA-N	286.718	3.190	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2cccnc2)cc1[N+](=O)[O-]	7739623	XLNSDSNYGXZOSK-VOTSOKGWSA-N	268.272	3.194	30	40	CGEB	
C#C[C@H](OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1	89491299	AONQUMCSMXPGRE-KRWDZBQOSA-N	294.354	3.058	30	40	CGEB	
C#CCOc1cccc(CNc2ccc(OC)cc2)c1	409118108	YWQKSWBWILOQLB-UHFFFAOYSA-N	267.328	3.319	30	40	CGEB	
C=CCNC(=S)Nc1ccc2nc(CC)sc2c1	225206073	ZMOLUNYCELGAFJ-UHFFFAOYSA-N	277.418	3.331	30	40	CGEB	
C=CCc1ccc(OCC[C@H]2CCCNC2)c(OC)c1	42771240	GKVHCRQUPDNVLD-OAHLLOKOSA-N	275.392	3.192	30	40	CGEB	
CC[C@@H](C/N=C(/O)N1CCCCO1)Oc1ccccc1C	328719364	VNDHNJAIZAPQCY-AWEZNQCLSA-N	292.379	3.094	30	40	CGEB	
CN1CCc2c(C#N)c(Cl)nc(-c3ccccc3)c2C1	95098104	KRHNDMWLVPZDEJ-UHFFFAOYSA-N	283.762	3.262	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@H]2Oc3ccccc3[C@@H]2C)n1	96410103	JGVDNIPCJUGVCD-CABZTGNLSA-N	286.335	3.081	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@H]2Oc3ccccc3[C@H]2C)n1	96410102	JGVDNIPCJUGVCD-SKDRFNHKSA-N	286.335	3.081	30	40	CGEB	
C=CCCC(=O)NC[C@@H](OC)c1ccccc1Cl	128169212	JVAPAFHGOROYHK-CYBMUJFWSA-N	267.756	3.110	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc1O	5218094	FSRHGPROHJCSBB-DJWKRKHSSA-N	298.294	3.026	30	40	CGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccccc1	5480573	ROPLJMQCRVTAJR-UHFFFAOYSA-N	273.357	3.068	30	40	CGEB	
CC1=C(/C=C\C(C)=N/NC(N)=S)C(C)(C)CCC1	17173931	HIWGVXBHBZVTTC-OJHBWQMRSA-N	265.426	3.278	30	40	CGEB	
C[C@@H]1Cc2cc(C(=O)/C=C/c3ccoc3)ccc2O1	4314491	XOXHFTRNLSWEPZ-JRBALWBOSA-N	254.285	3.499	30	40	CGEB	
CCn1cc(NC(=O)N(C)CCC#N)c2ccccc21	5265967	HGNIGEXRBKGFBU-UHFFFAOYSA-N	270.336	3.039	30	40	CGEB	
Cc1ccc(/N=C2/c3ccccc3C(=O)[C@@H]2[N+](=O)[O-])cc1C	100048963	IUKDWZCHNGRLBG-BJYOTHFNSA-N	294.310	3.266	30	40	CGEB	
CN(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1	505960	OYAKOCHANTYBKA-LFIBNONCSA-N	269.304	3.411	30	40	CGEB	
CCc1ccc(C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)cc1	103503875	DOPWSLWSDZDUNW-MRXNPFEDSA-N	298.386	3.020	30	40	CGEB	
C=CCOc1cc(C(=O)NCCC)cc2occc12	72240237	HJXNXACZWOLFBW-UHFFFAOYSA-N	259.305	3.137	30	40	CGEB	
C/C=C/C(=O)C1=C(C)[C@H](OC(C)=O)CCC1(C)C	100198639	GEDDTPMAMRHVHC-KTRBRXNASA-N	250.338	3.200	30	40	CGEB	in-vitro
CSc1ccc(Cl)c(C(=O)N(C)CCC#N)c1	58052829	BLDKLODVNDZJTM-UHFFFAOYSA-N	268.769	3.048	30	40	CGEB	
C/N=C(\NC)NCC(C)(C)c1ccc(Cl)c(Cl)c1	58326852	LFXRQMVUADCZMX-UHFFFAOYSA-N	288.222	3.066	30	40	CGEB	
N#Cc1ccc(C(=O)N(CC2CCC2)c2ccccc2)nc1	84244513	JVQLLJRULAMYQW-UHFFFAOYSA-N	291.354	3.400	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/O)o2)c1	20436527	FMLNPGQBORHOFR-AWNIVKPZSA-N	266.640	3.316	30	40	CGEB	
CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccccc1	408582393	NRDVHUPVRFLCKK-UHFFFAOYSA-N	296.326	3.218	30	40	CGEB	
Cc1ccccc1[C@H]1C[C@@H](C)N(c2nccnc2C#N)C1	77983914	HDAHCPOFJCVACV-KGLIPLIRSA-N	278.359	3.039	30	40	CGEB	
CCC(CC)CS(=O)(=O)/N=C(O)/C=C/c1ccco1	79037105	OFXXMCKLLGZGNT-BQYQJAHWSA-N	285.365	3.015	30	40	CGEB	
CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccccc3)cc21	33957289	JZPWLDSMRBRIEB-WTAXECHQSA-N	267.332	3.076	30	40	CGEB	
C=C(Br)Cc1ccc(OC)cc1OC	43208788	CVKGAVVIILXENO-UHFFFAOYSA-N	257.127	3.155	30	40	CGEB	
CCN1c2ccc(/C=N/n3cnnc3)cc2[C@@H](C)CC1(C)C	223529710	HCKLRVRGJVEHQY-NPNVKNKFSA-N	297.406	3.272	30	40	CGEB	
CCCCCCOc1ccccc1/C=N/N=C(\N)S	82375052	HZPIIFCLAJUBMA-LFIBNONCSA-N	279.409	3.224	30	40	CGEB	
N#CC1(C(=O)N2CCC(=Cc3ccccc3)CC2)CCC1	98018708	FXMRJGZDFHBQTN-UHFFFAOYSA-N	280.371	3.386	30	40	CGEB	
CCCCn1cc(C/N=C(/O)N2CC[C@H](CC)C2)c(C)n1	330647817	JQCSRWYZHJCAEO-AWEZNQCLSA-N	292.427	3.138	30	40	CGEB	
C=C(Br)CN[C@H](CC)c1c(C)noc1C	97111144	DGUREJNVYZENCN-SNVBAGLBSA-N	273.174	3.241	30	40	CGEB	
O=C1C=C/C(=N\N(Cc2ccccc2)c2ccccc2)O1	3177841	LQTOHCQFSXKKDJ-FBMGVBCBSA-N	278.311	3.120	30	40	CGEB	
COc1ccc(C)cc1CN(C)C(=O)c1ccc(C#N)cc1	8348015	CMHSFYNAMCYUTC-UHFFFAOYSA-N	294.354	3.148	30	40	CGEB	
Cc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	356454	FTPXGZITRNZSMA-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1	205131	WIVWICYGVNXNIH-UHFFFAOYSA-N	290.417	3.062	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)/C=C/c1ccco1	3184467	QZZSJLNPEMMJKO-CPSCNVPRSA-N	269.256	3.484	30	40	CGEB	
CC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O	103210123	FNLMDINMPUBPBS-YDESVJDASA-N	250.338	3.049	30	40	CGEB	
CC(C)n1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cn1	58465391	KADRKSYJSSUBCV-VMPITWQZSA-N	284.315	3.058	30	40	CGEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc2ccccc2n1	13647406	LNZKGYVKWCWFFL-UHFFFAOYSA-N	288.310	3.003	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc(OCC)c(OCC)c1	5466394	RHTRSEKAZWKJJX-UHFFFAOYSA-N	289.375	3.298	30	40	CGEB	
C=CCN/C(S)=N/N=C\c1cccc2ccccc12	5453761	YVYAZVSQVBHQMD-BOPFTXTBSA-N	269.373	3.235	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2ccc(O)cc2F)cc1	71879351	BHPVARRHPYPZSH-VMPITWQZSA-N	267.259	3.299	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(Cl)cc2O)CCCC1	95976260	PNKJWZOUYBBTGJ-UHFFFAOYSA-N	264.712	3.068	30	40	CGEB	
CC(C)(C)CN(CCC#N)c1nccc(C(F)(F)F)n1	89643024	HZSDXCQVIIXTNZ-UHFFFAOYSA-N	286.301	3.262	30	40	CGEB	
CCC(O)(C#CCN1CCCC[C@@H]1c1cccnc1)CC	55243854	PPSRHNPMNUEENB-QGZVFWFLSA-N	286.419	3.163	30	40	CGEB	biogenic
Cc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1	218478946	QSTGWVKYSXBYKK-IKGGRYGDSA-N	297.379	3.075	30	40	CGEB	
CC(C)Cc1nc(SC2CCCC2)nc(N)c1C#N	225893290	HPMYIDVICLBMSD-UHFFFAOYSA-N	276.409	3.164	30	40	CGEB	
COc1ccc(C[C@@H]2CCCN2CCCC#N)cc1	52133422	KLYLFCCHKKBAJP-HNNXBMFYSA-N	258.365	3.006	30	40	CGEB	
C#CCOc1ccccc1/C=N/c1ccc(OC)cc1	8116648	SLVWZNAUODFJBZ-QGOAFFKASA-N	265.312	3.458	30	40	CGEB	
Nc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1	5331568	LIWXQRKXQNOIQB-GXDHUFHOSA-N	295.367	3.160	30	40	CGEB	
O=C(O)[C@](S)(c1ccccc1)C1CCCCC1	4809394	OJAAUNJBYHHAFZ-AWEZNQCLSA-N	250.363	3.477	30	40	CGEB	
C=CCOc1ccc(C(=S)N2CCCC2)cc1OCC	6844848	JWGOXRQVYNRGTH-UHFFFAOYSA-N	291.416	3.421	30	40	CGEB	
Cc1nc2c(c(SCc3ccccc3C#N)n1)CCC2	12016974	UTBOPBUNWZUGPG-UHFFFAOYSA-N	281.384	3.438	30	40	CGEB	
COc1ccc(/C=N/Nc2ccc(F)cc2F)cc1	5162015	VXDYORYBDDLZOI-RQZCQDPDSA-N	262.259	3.419	30	40	CGEB	
O=C1N/C(=N\c2ccccc2)S/C1=C\c1cccc(O)c1	5593916	PNVIIWQARXXWQW-UVTDQMKNSA-N	296.351	3.284	30	40	CGEB	
COc1ccccc1/C=C1\Oc2cc(O)cc(C)c2C1=O	6755479	NKUASJVKMGJTGL-NVNXTCNLSA-N	282.295	3.325	30	40	CGEB	biogenic
COc1ccc(CN(C)Cc2ccc(C#N)cc2)c(OC)c1	15298219	BGRQIOWKJKYSQJ-UHFFFAOYSA-N	296.370	3.207	30	40	CGEB	
COc1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cn1	409121233	XKBXFIPCQDSWJK-CHHVJCJISA-N	291.694	3.402	30	40	CGEB	
C[C@@H]1C[C@@]2(c3ccccc3)O[C@@H]2CN1C(=O)OC(C)(C)C	242548457	LMBWIHZYLUOZSK-MRRJBJDNSA-N	289.375	3.310	30	40	CGEB	
COc1ccc(Cl)cc1C#CC1(O)CCCCC1	95631514	DYTPAHYJQDWMRJ-UHFFFAOYSA-N	264.752	3.395	30	40	CGEB	
O=C1CSC(=S)N1/N=C\c1cccc2ccccc12	5048274	FPDYMWRWGSLXLR-NVNXTCNLSA-N	286.381	3.034	30	40	CGEB	
N#CC1(C(=O)N2CCCc3ccccc32)CCCC1	40468650	UEMCBNVZKSCCJD-UHFFFAOYSA-N	254.333	3.050	30	40	CGEB	
N#Cc1c2c(c3nncn3c1Nc1ccccc1)CCCC2	15106150	OSNRIFRBADMEOT-UHFFFAOYSA-N	289.342	3.223	30	40	CGEB	
C=C(C)Cn1cnc2c(sc3nc4c(cc32)CCC4)c1=O	40267609	ZDYPSAXNGCIKAG-UHFFFAOYSA-N	297.383	3.071	30	40	CGEB	
CN(C)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1	101068350	AEPMBZVOGQXDDD-LFIBNONCSA-N	269.304	3.411	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2C[C@@H]3CC[C@@H](C2)S3)cc1	100968969	BSTBZKUOKRBCSE-STQMWFEESA-N	298.429	3.127	30	40	CGEB	
COc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1	7223446	VJZABCIWNNNVOH-GFCCVEGCSA-N	295.342	3.006	30	40	CGEB	
C=CCc1cc(CNc2ccccc2CO)cc(OC)c1O	95428600	HSIHIUXCKXXFPU-UHFFFAOYSA-N	299.370	3.234	30	40	CGEB	
C=CCSc1nc(N)c(C#N)c(Cc2cccc(C)c2)n1	223670321	UVLSEEOOCPVDDO-UHFFFAOYSA-N	296.399	3.108	30	40	CGEB	
COc1ccc(C(=O)C[n+]2cccc3ccccc32)c(F)c1	5916261	MSFAJDSTXLDCFH-UHFFFAOYSA-N	296.321	3.158	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1N	16607446	DAYBNEFJIFEJBK-HIPSJFSSSA-N	292.342	3.010	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2cccs2)c(O)c1	17313941	OTXKDVFOTKPVAI-ALCCZGGFSA-N	260.314	3.358	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nc(C)cs2)cc1OC	5654170	UUQVQICILHARIN-OVCLIPMQSA-N	291.376	3.305	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1	25100101	ZMSZEICPRVPGGL-UHFFFAOYSA-N	284.746	3.484	30	40	CGEB	
Cc1cccc(OCCCNc2ncccc2C#N)c1	40012287	RCSGMUGECJOTII-UHFFFAOYSA-N	267.332	3.143	30	40	CGEB	
CCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N	497088	CFVKTBSGSVGORQ-UHFFFAOYSA-N	289.335	3.004	30	40	CGEB	
CCCCCCCCC[C@H]1CO[C@@H](NC(=O)OC)O1	103599404	SXUFKOKRMISASY-GXTWGEPZSA-N	273.373	3.182	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccccn1)C2	100261526	UAEYQRVYZONRCN-DYVFJYSZSA-N	270.376	3.080	30	40	CGEB	
O/N=C1/CCC[C@@H]1N1CCC(c2ccccc2)CC1	100977219	ILKKIIUYDWEWJI-SCDSTIRESA-N	258.365	3.249	30	40	CGEB	
COc1ccnc(Oc2ccc(Cl)cc2)c1C#N	1382024	JVNLPDZDNQJGGZ-UHFFFAOYSA-N	260.680	3.408	30	40	CGEB	
C=CCNC(=O)c1sc2nc(C)cc(C)c2c1C	10055664	KSBYDKPHVCSOKN-UHFFFAOYSA-N	260.362	3.137	30	40	CGEB	
COc1cccc(/C=N/c2ccccc2C#N)c1O	13130066	NXKJGMWKPVRYME-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1	14517688	HMGAUCVONYDSPI-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
CN(CC#N)[C@H](c1ccc(Cl)cc1)C(F)(F)F	95412472	LKZYDHAXJUITHC-SNVBAGLBSA-N	262.662	3.399	30	40	CGEB	
C#CCCCC(=O)NCc1c[nH]c2ccc(OC(C)C)cc12	521396447	ZSBSYUUAZBNGEM-UHFFFAOYSA-N	298.386	3.375	30	40	CGEB	
Cc1ccc2c(c1C)OC[C@@H]2NCc1ccc(C#N)cc1	78553820	FGTHUMKKKDUIGM-KRWDZBQOSA-N	278.355	3.398	30	40	CGEB	
CCCOc1ccc(NC(=O)C(C)(C)C)c(C#N)c1	225785483	PKMSTXAZCVAKRC-UHFFFAOYSA-N	260.337	3.332	30	40	CGEB	
CCCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)CC	142444761	CGMZKZLQZWZKJO-QYRJGMMTSA-N	262.393	3.042	30	40	CGEB	biogenic,in-vitro
C=CCNc1nc(C(=O)OCc2ccc(F)cc2)cs1	5040302	YNTFAWUWWSTGOK-UHFFFAOYSA-N	292.335	3.237	30	40	CGEB	
C/C(CC(C)(C)C)=N/NS(=O)(=O)c1ccc(C)cc1	5734695	PXHXQPXNFKGHIV-QINSGFPZSA-N	282.409	3.085	30	40	CGEB	
COc1ccc(C(=O)/C=C/N2CCCCCC2)cc1	2791290	NZNMWYIWKYFOGS-JLHYYAGUSA-N	259.349	3.268	30	40	CGEB	
CC(C)CNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N	544472	OUKRUBQZDVQGJB-UHFFFAOYSA-N	286.291	3.189	30	40	CGEB	
CC[C@@H]1S/C(=N\c2cccc(Br)c2)NC1=O	6870814	IOLWEZWSJFUGRU-VIFPVBQESA-N	299.193	3.078	30	40	CGEB	
C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O	1402955	ZWGWOKUCQZEWFI-UHFFFAOYSA-N	270.719	3.226	30	40	CGEB	
CC(=O)N1CCc2cccc(C/C(=N\O)c3ccccc3)c21	104124833	YWVSYDUESFOTDX-HTXNQAPBSA-N	294.354	3.017	30	40	CGEB	
COC(=O)c1ccc(/C=[N+](\[O-])c2ccccc2C)cc1	5012854	KNGKTNLGFFZMFR-BOPFTXTBSA-N	269.300	3.043	30	40	CGEB	
CC(C)CNc1oc(Cc2ccccc2)nc1C#N	16741719	VRULFKKVGNYEAN-UHFFFAOYSA-N	255.321	3.205	30	40	CGEB	
N#Cc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1	96406542	RGNKNKRGTAZUFQ-UHFFFAOYSA-N	297.333	3.140	30	40	CGEB	
CCSCC[C@@H](C)N(C)C(=O)c1cccc(F)c1C#N	188920297	LKWCRZODTZEVLV-LLVKDONJSA-N	294.395	3.301	30	40	CGEB	
COC(=O)c1ccc(Cn2cc(C(C)(C)C)cc2C#N)o1	78404906	QCNZVDKHBHIUDX-UHFFFAOYSA-N	286.331	3.085	30	40	CGEB	
N#CC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1	60240604	XUCACNCKTUFHKH-UHFFFAOYSA-N	282.265	3.081	30	40	CGEB	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@H]2C1	2332242346	IBAPEFNPPOLKAU-XPKDYRNWSA-N	262.349	3.057	30	40	CGEB	
Cc1nc(NCCCOC(C)C)c(C#N)c2c1CCCC2	20591202	VICLIHZKMQIMJL-UHFFFAOYSA-N	287.407	3.368	30	40	CGEB	
CCOc1ccc(O)c(/C=N/c2ccc(O)cc2)c1	102224127	ZRJJDXGCWXTFDV-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
CCCCC(=O)[C@@H](C#N)C(=O)Nc1ccc(CC)cc1	102969097	CLGNGRRUPSZONH-CQSZACIVSA-N	272.348	3.087	30	40	CGEB	
CCOc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2	547737	OEFMHNAQVUFOJO-UHFFFAOYSA-N	288.391	3.402	30	40	CGEB	
Cc1cccc(/N=C/c2c(C)nn(-c3ccccc3)c2O)n1	13126361	SYSVSLRSHXFSAX-WOJGMQOQSA-N	292.342	3.340	30	40	CGEB	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2c1[nH]c2ccccc2c1CCO	90729483	YAUKSCGKZYUZRH-GLJUWKHASA-N	296.414	3.272	30	40	CGEB	
N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)cc1	19349926	VDOSZVDOBHXHFS-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
N#C[C@@H](NC(=O)Cc1ccc(F)c(F)c1)C1CCCCC1	94817917	FRJSTOODPMCYNI-OAHLLOKOSA-N	292.329	3.096	30	40	CGEB	
C=CCC[C@@H](O)CN1CCC[C@H](n2cnc3ccccc32)C1	95966203	SBBYKYMUZVXOCF-JKSUJKDBSA-N	299.418	3.000	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1ccc(Cl)cc1Cl	60324750	PSSRWAMWDWLOCK-WTKPLQERSA-N	256.088	3.310	30	40	CGEB	
CCOc1ccc(/N=C\c2ccc([N+](=O)[O-])cc2)c(O)c1	18100570	MRXGMFIUMCXPNH-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
CC(C)c1nnc(-c2cc3ccccc3n2CC#N)o1	7452899	XJNHPZXHZJWJDA-UHFFFAOYSA-N	266.304	3.338	30	40	CGEB	
CCCCCCCCCNC(=O)C(=O)NCCC(C)C	105453298	UJRAYMMMDUQMTI-UHFFFAOYSA-N	284.444	3.016	30	40	CGEB	
CN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)CC1CC1	103532079	FIBULKNVSIAHIV-WOJGMQOQSA-N	298.430	3.209	30	40	CGEB	
COc1ccccc1/C=N/Nc1nc2ccccc2n1C	52412230	XEGZQKNHQQYSNI-GZTJUZNOSA-N	280.331	3.028	30	40	CGEB	
N#Cc1cc(N)ccc1NCCc1ccc(Cl)cc1	20134996	LUFBYRDDUQXLPC-UHFFFAOYSA-N	271.751	3.448	30	40	CGEB	
Cc1cc(C(=O)Nc2cccc(C#N)c2)c(C)s1	7667549	GZBCJEGEHLLCON-UHFFFAOYSA-N	256.330	3.489	30	40	CGEB	
CC[C@H](C)CN(CC)[C@@H](C)C(=O)Nc1cccc(C#N)c1	93250933	BORTWEBTDIHPII-KBPBESRZSA-N	287.407	3.253	30	40	CGEB	
C[C@@H]1OCC[C@@H]1SCc1cc(F)ccc1C#N	95974148	HSOZSRLWPYMRRO-ZANVPECISA-N	251.326	3.108	30	40	CGEB	
CCN(C(=O)CNc1ccc(C#N)cc1)c1ccccc1	57363986	DTSSVGURGCACAW-UHFFFAOYSA-N	279.343	3.023	30	40	CGEB	
N#CCCC(=O)c1c(F)cc(C(F)(F)F)cc1F	169801619	DCYIVYSRQOICEX-UHFFFAOYSA-N	263.165	3.470	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c1	17025360	VZZSETBKCYRDTI-QHHAFSJGSA-N	298.294	3.026	30	40	CGEB	
C#CCNC(=O)N(C)[C@H](C)c1ccc(Cl)cc1Cl	32779659	TVFLZXXZBTTZKE-SECBINFHSA-N	285.174	3.329	30	40	CGEB	
CN(CC[C@H](C#N)c1ccccc1)C(=O)c1ccccc1	1870411	ZQULAHCHXDNNMN-QGZVFWFLSA-N	278.355	3.456	30	40	CGEB	
C=C(C)CN1N=C(c2ccccc2)[C@H]2C=CC=C[C@@H]2C1=O	4105641	DAEXFLUIBBFCFF-HOTGVXAUSA-N	278.355	3.167	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	6857189	YSGYAXCIWJMAJF-CXUHLZMHSA-N	284.271	3.254	30	40	CGEB	
CCCCCCCOc1ccc(C(=O)NCCCO)cc1	100969244	FZPMEUILJSHOQL-UHFFFAOYSA-N	293.407	3.148	30	40	CGEB	
Cc1cc(N/C=C/C(=O)C(F)(F)F)n(-c2ccccc2)n1	3185916	UBKOBIQUFGHIAX-BQYQJAHWSA-N	295.264	3.238	30	40	CGEB	
Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(F)cc1	3198736	RXIGKVRCSFJURM-UHFFFAOYSA-N	256.280	3.330	30	40	CGEB	
CC(=O)C1=C(NC(=O)/C=C/c2ccccc2)C[C@H]2[C@@H]1C2(C)C	1509226	DHVFSNAUKKTGJC-NNSKXNQWSA-N	295.382	3.335	30	40	CGEB	
O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccccc1	100105424	QGJSQHBABFCYOH-LCYFTJDESA-N	299.713	3.438	30	40	CGEB	
COc1ccc(CCCNc2ncccc2C#N)cc1OC	58158218	USRFZHXPOZYMSX-UHFFFAOYSA-N	297.358	3.015	30	40	CGEB	
O=C1C=C(NCCc2ccccn2)C[C@H](c2ccccc2)C1	4478220	CLLVAGAMKFCJIT-INIZCTEOSA-N	292.382	3.244	30	40	CGEB	
Oc1ccc(/C=N/N=C2/C[C@H](c3ccccc3)N=N2)c(O)c1	4575248	AWESEVIGGXETBK-DQTNCDJQSA-N	294.314	3.427	30	40	CGEB	
N#Cc1ccc(NC(=O)COc2ccccc2)cc1Cl	6529943	JIIXNINNVQHULK-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
C=CCN(CC1CCCCC1)C(=O)NCc1ccncc1	70057176	ZNQKHDBFEUNHDK-UHFFFAOYSA-N	287.407	3.360	30	40	CGEB	
CCSc1cc(C(=O)[C@@H](C#N)c2ccccn2)ccn1	97112921	NSVJIRWMYILUNE-LBPRGKRZSA-N	283.356	3.079	30	40	CGEB	
N#CCCCN(Cc1ccccc1)CC1CCOCC1	71897273	XDXKNXPJCAFZNG-UHFFFAOYSA-N	272.392	3.219	30	40	CGEB	
C=CCCC(=O)N(C)c1ccc(-c2ccccc2)nn1	83869509	WLSOWSFREHPJOD-UHFFFAOYSA-N	267.332	3.073	30	40	CGEB	
CCC(C)(C)NC(=O)N[C@@H](C)c1cccc(C#N)c1	89942014	OUKMMKJUHUXYMQ-NSHDSACASA-N	259.353	3.107	30	40	CGEB	
O=C1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2	39313394	ROIJUVPXPUJUTH-JYRVWZFOSA-N	265.715	3.115	30	40	CGEB	
O=C1CCCN1N=C(c1ccccc1)c1ccccc1	36709984	FUTKYPVWTIJNDA-UHFFFAOYSA-N	264.328	3.061	30	40	CGEB	
CN(C)c1ccc(N(C)Cc2ccc(C#N)cc2)cc1	89326567	NQOUHOKXFPEEFB-UHFFFAOYSA-N	265.360	3.261	30	40	CGEB	
N#C[C@H]1[C@H]2CCCC[C@H]2C=CN1C(=O)c1ccccc1	5081375	ULWATDYEDWTHBH-BPUTZDHNSA-N	266.344	3.355	30	40	CGEB	
Cn1cccc1/C=N/Nc1ccc(C(F)(F)F)cc1	6239641	BWDWKDIGPSHFCR-RQZCQDPDSA-N	267.254	3.490	30	40	CGEB	
O=C(/C=C\c1ccc(Br)cc1)C1CC1	6094593	FTFKRKODZVLSHA-BAQGIRSFSA-N	251.123	3.441	30	40	CGEB	
CN(c1ccccn1)C1CCN(c2ccc(C#N)cc2)CC1	1888869725	XMIITYCFYULRNN-UHFFFAOYSA-N	292.386	3.058	30	40	CGEB	
CN(C)c1ccc(C(=NO)c2ccc(N(C)C)cc2)cc1	51570	RHVSVZXFVMCNAT-UHFFFAOYSA-N	283.375	3.045	30	40	CGEB	
COC(=O)/C=C/C(=N/Nc1ccccc1)c1ccccc1	4742936	VRKKUAQKBLSVLY-HZFQEMMZSA-N	280.327	3.232	30	40	CGEB	
CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2	996042	NZPSQDCOYRVHMV-SECBINFHSA-N	262.378	3.483	30	40	CGEB	
CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl	17861949	ZJEXCBOQBXDYQW-LFYBBSHMSA-N	278.164	3.040	30	40	CGEB	
C=CCNC(=S)N[C@H](C)c1cc2ccccc2o1	15590015	LVWPAVOCGKIXJP-SNVBAGLBSA-N	260.362	3.144	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N\N=C/c1ccccc1O	71164220	WFEUZFKDNXQCNF-KEUMBMSFSA-N	295.298	3.419	30	40	CGEB	
CCCCSc1nc(N)c(C#N)c(CCCC)n1	225892706	UAPWOFFONPUDSX-UHFFFAOYSA-N	264.398	3.165	30	40	CGEB	
O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1cccs1)O2	85390124	JJLNLVGDWVYQNW-GHXNOFRVSA-N	272.281	3.063	30	40	CGEB	
Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(F)cc1	96577651	XQMNEPLLWIPYKC-CMDGGOBGSA-N	258.296	3.072	30	40	CGEB	
O=C1C(c2cnc3c(n2)CCC=C3)=C(O)c2ccccc21	5545050	MGTKAFHRSHSEQQ-UHFFFAOYSA-N	276.295	3.059	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccs2)ccc1O	5504916	IXGTTYGTZMHCQJ-FNORWQNLSA-N	260.314	3.358	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(CCCC=O)CC1	34459155	HEXRGZVOCHOEAE-UHFFFAOYSA-N	255.358	3.003	30	40	CGEB	
CCC1(CC)C(=O)C(C)(C)C(=O)O[C@H]1C#Cc1ccccc1	32883	ACYJHSKFIFZBFZ-HNNXBMFYSA-N	298.382	3.365	30	40	CGEB	
CC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	222439	DLJBTFHLRSGOQH-CXUHLZMHSA-N	299.286	3.009	30	40	CGEB	
N#Cc1ccc(N=[N+]=[N-])cc1S(=O)(=O)Cc1ccccc1	15240410	DICFHPJFWFDXKQ-UHFFFAOYSA-N	298.327	3.474	30	40	CGEB	
CC(C)COc1cccc(B2OC(C)(C)C(C)(C)O2)c1F	2297736037	MEMIIKBUOUFUCO-UHFFFAOYSA-N	294.175	3.160	30	40	CGEB	
CC(C)C[C@H](C#N)NC(=O)CCCc1ccccc1	69563370	SQIYBIDOWDSSBE-OAHLLOKOSA-N	258.365	3.064	30	40	CGEB	
CC[C@@](CO)(NCc1cc(C#N)ccc1F)c1ccccc1	69669672	UBHGEYFYWPQBAU-SFHVURJKSA-N	298.361	3.085	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)c(F)c1	24040099	JGGBJCJDLGADKI-SNVBAGLBSA-N	286.281	3.327	30	40	CGEB	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(Cl)c1	100404394	JUDRRCXCMOMMFY-UKTHLTGXSA-N	299.713	3.438	30	40	CGEB	
Fc1ccc(C(OC[C@@H]2CO2)c2ccc(F)cc2)cc1	3389567	PMNKNFRBIDZMGZ-HNNXBMFYSA-N	276.282	3.470	30	40	CGEB	
N#Cc1c(Cl)nsc1N[C@@H]1COc2ccccc21	58544972	ITKXMMXFNVCKIN-SECBINFHSA-N	277.736	3.214	30	40	CGEB	
C/C(c1cccs1)=[N+](/[O-])[C@H](C)/C(=N/O)c1cccs1	13098320	CFOACGHCTIHPNJ-SLPQALIWSA-N	294.401	3.396	30	40	CGEB	
CSc1nc(Cl)c(C#N)c(N2CCCCCC2)n1	4813928	GYYHJRBOEVDENR-UHFFFAOYSA-N	282.800	3.104	30	40	CGEB	
COc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1F	7073914	ATSFKOKJIOOEGC-NSHDSACASA-N	298.317	3.197	30	40	CGEB	
COc1ccc2[nH]cc(CCNc3ncccc3C#N)c2c1	19797706	VQFWPUNLDRHFBI-UHFFFAOYSA-N	292.342	3.098	30	40	CGEB	
C=CCn1c(C)cc(C(=O)CSc2ncccn2)c1C	8343521	FXLJJIIWOGZUPL-UHFFFAOYSA-N	287.388	3.056	30	40	CGEB	
C[C@H](c1ccccc1)N(C)CC(=O)Nc1cccc(C#N)c1	9387758	KQULGHSATAYUDA-CQSZACIVSA-N	293.370	3.190	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)CCc1cccs1	32891293	OKLNGGWUHNQHDF-UHFFFAOYSA-N	287.340	3.167	30	40	CGEB	
C=C(C)CN1CCC(C(=O)c2cc(F)ccc2F)CC1	61078919	WVIONOLNQYWIMU-UHFFFAOYSA-N	279.330	3.436	30	40	CGEB	
C[C@@H](C#N)Sc1nc2cc(Cl)ccc2n1C	44049928	HETMZRFKTWNJNK-ZETCQYMHSA-N	251.742	3.231	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2C)c1	49896064	VTILYXCXACEXLW-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
CC(C)CNC(=S)N/N=C/c1ccc(C(C)C)cc1	5452699	MHFDABRNIWPYEX-LICLKQGHSA-N	277.437	3.264	30	40	CGEB	
C=C1CC/C(=N/O)[C@](C)(NO)CC[C@H]2[C@H]1CC2(C)C	101393036	OVUMAORDFYWCGK-BENLZZHESA-N	266.385	3.347	30	40	CGEB	
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	56950	KMPWYEUPVWOPIM-TUFGIGEDSA-N	294.398	3.165	30	40	CGEB	
CCOC(=O)CSc1nc2c(C)cccc2cc1C#N	421670	XCLNPZLIOJGTHW-UHFFFAOYSA-N	286.356	3.070	30	40	CGEB	
Cc1ccccc1OCCC(=O)Nc1cccc(C#N)c1	2644485	BYXYODUTRCGRNS-UHFFFAOYSA-N	280.327	3.274	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1cccc(Cl)c1	513759	PTFROVBTEGQAEF-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
N#Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1	523505	JBNHYRODZGJHHL-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)c1csc2ccccc12	54177857	CDKDHDOIOLLRGW-JTQLQIEISA-N	258.346	3.323	30	40	CGEB	
COc1cc2c(cc1/C=C/C(=O)c1cccnc1)O[C@@H](C)C2	23100790	JCLAIYXNVRXMPM-FYJFLYSWSA-N	295.338	3.310	30	40	CGEB	
CCOP(=O)(C/N=C\c1ccccc1)OCC	100403665	REXOGTNRQYAOQG-RAXLEYEMSA-N	255.254	3.329	30	40	CGEB	
Cc1ccc(CN(C)C)cc1NCc1cc(C#N)n(C)c1C	95429316	MVQVZEWURLERGH-UHFFFAOYSA-N	296.418	3.187	30	40	CGEB	
Cc1nnc(C)n1/N=C\c1c(Cl)cccc1Cl	28350168	LVWNVZCXZIWLGW-NSIKDUERSA-N	269.135	3.084	30	40	CGEB	
C=CCc1cc(CO)cc(OCC)c1OCCC	409117009	PWVRMPCTEQHZLY-UHFFFAOYSA-N	250.338	3.095	30	40	CGEB	
COc1ccc(OC)c(N/C(C)=C/C(=O)c2cccnc2)c1	32100682	AANXLTQPJSBYDA-FMIVXFBMSA-N	298.342	3.297	30	40	CGEB	
Cc1ccc2c(c1)/C(=N/Nc1ccc(C)c(C)c1)C(=O)N2	223723379	OCJZPSCFYRRAFI-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
CCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)CC	70455387	CGMZKZLQZWZKJO-YWALDVPYSA-N	262.393	3.042	30	40	CGEB	biogenic,in-vitro
N#Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	225407	HKUHMAIYQJTKOV-JXMROGBWSA-N	293.282	3.118	30	40	CGEB	
COc1cc(C#N)ccc1OCCOc1ccc(F)cc1	11832903	LUMOSVXKSSCGPH-UHFFFAOYSA-N	287.290	3.164	30	40	CGEB	
CCCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	3188525	CLAXRRUECGKODA-UHFFFAOYSA-N	290.319	3.161	30	40	CGEB	
O=C1CCCCC/C1=C\Nc1ccccc1C(=O)O	108023069	NQQFHIIGJRATPF-ZHACJKMWSA-N	259.305	3.214	30	40	CGEB	
CC(C)COc1cccc(C(=O)N[C@](C)(C#N)C(C)C)c1	58169327	FXYPBGFPFQNSLH-QGZVFWFLSA-N	288.391	3.389	30	40	CGEB	
C=C(Cl)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2	28082018	ZKKBGNILIVCXQT-MRVPVSSYSA-N	297.763	3.029	30	40	CGEB	
CN/C(S)=N/N=C\c1ccccc1OCc1ccccc1	5236925	MQXOUUADXSRTGA-WQRHYEAKSA-N	299.399	3.105	30	40	CGEB	
CN(CCCOc1ccccc1)C(=O)c1ccc(C#N)cc1	31365505	WAASFWTUAVRPSQ-UHFFFAOYSA-N	294.354	3.099	30	40	CGEB	
N#CCC(=O)NCCc1ccc(Oc2ccccc2)c(F)c1	195567530	LTPJAAMMGZUMIL-UHFFFAOYSA-N	298.317	3.190	30	40	CGEB	
CCCOc1ccc(Cl)cc1C(=O)NC[C@@H](C)C#N	96454328	LATHTQBYXWIYIV-JTQLQIEISA-N	280.755	3.018	30	40	CGEB	
C=CCOc1ccc(Br)cc1/C=C/C(=O)O	13747774	MBWNYQONJDTERD-ZZXKWVIFSA-N	283.121	3.112	30	40	CGEB	
CN(C)c1ccc(/[N+]([O-])=C\c2cccc3nsnc23)cc1	5695393	ONXAQKRMVQHNGG-VXLYETTFSA-N	298.371	3.018	30	40	CGEB	
Cn1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)n1	6276447	JXYGPGQXOBTPAO-RMKNXTFCSA-N	277.327	3.107	30	40	CGEB	
N#CCCN(C(=O)c1ccc(F)cc1)c1ccccc1	12020623	VJKULJDXCJSDMV-UHFFFAOYSA-N	268.291	3.386	30	40	CGEB	
COc1ccc(Nc2snc(Cl)c2C#N)cc1	4709353	CMQMGIMCUNQAOE-UHFFFAOYSA-N	265.725	3.420	30	40	CGEB	
O=c1oc2ccccc2c(O)c1/C=N/c1cccc(F)c1	16524236	DQJWYZNAFJDPKO-GIJQJNRQSA-N	283.258	3.388	30	40	CGEB	
CO/N=C1\OC(=O)OCC1(c1ccccc1)c1ccccc1	1576505	LVZCKINEZHZISZ-SDXDJHTJSA-N	297.310	3.099	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1NC1CCCCCCC1	100924941	WVWXOQWPYUOIGC-PSQZDWMTSA-N	250.386	3.318	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)s1	103504175	GPZUMQBCHLTSKH-LBPRGKRZSA-N	284.340	3.018	30	40	CGEB	
CO[C@H]1CN(C)/C(=N\c2cccc3ccccc23)S1	59364677	GXOKYBDAVSAEEQ-HDUPEWFZSA-N	272.373	3.478	30	40	CGEB	
O=C1/C(=N\O)c2cc(Cl)ccc2N1Cc1ccccc1	43058884	SEQDBCBVBUBJTF-VKAVYKQESA-N	286.718	3.065	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1	5128079	WYQHZANXMKJOBP-RUDMXATFSA-N	269.256	3.197	30	40	CGEB	
CN1C(=O)/C(=C\c2cccc(C#N)c2)c2ccccc21	14177489	VICBIEFAQWJILP-GDNBJRDFSA-N	260.296	3.075	30	40	CGEB	
Cc1cc(N/N=C/c2cccnc2)nc2ccccc12	4834763	BQSPDJZWEVMDDR-WOJGMQOQSA-N	262.316	3.384	30	40	CGEB	
C[C@H](Nc1snc(Cl)c1C#N)c1ccccn1	68658961	PWYQLOYBOWAKIK-ZETCQYMHSA-N	264.741	3.236	30	40	CGEB	
C[C@H](CC#N)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1	97199383	JQEBIQRPVVNTMX-NEPJUHHUSA-N	293.436	3.116	30	40	CGEB	
C=C1C[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1	26503847	SOTSFXDDUMIQCC-AOOOYVTPSA-N	296.153	3.449	30	40	CGEB	
CN(CC#N)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1	95957774	VQAJGKVZUQQJRW-UHFFFAOYSA-N	269.348	3.061	30	40	CGEB	
N#Cc1ccccc1CN1C(=O)COc2ccc(Cl)cc21	37329095	OVKHXPHZEQSPRK-UHFFFAOYSA-N	298.729	3.137	30	40	CGEB	
C=CCOCCCC(=O)N1CCc2cc(F)ccc2[C@@H]1C	80401110	RVJVDCKXBPWCNA-ZDUSSCGKSA-N	291.366	3.254	30	40	CGEB	
CCOC(=O)c1c(-c2ccc(C#N)cc2)csc1N	98072715	LVXVESIWKPHHIJ-UHFFFAOYSA-N	272.329	3.046	30	40	CGEB	
COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1[N+](=O)[O-]	255719995	XTCVGBSMOYQFLG-MDWZMJQESA-N	295.294	3.426	30	40	CGEB	
N#C[C@@H](Oc1cncc(Br)c1)c1ccccc1	575440179	AVAFITYVQFVPLW-CYBMUJFWSA-N	289.132	3.488	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N/C[C@@H]1CCCO1	100039985	YDNZNCPBDSCZFD-HNEYUBDGSA-N	255.317	3.143	30	40	CGEB	
O=C(c1cccc(F)c1F)C(F)(F)C(F)(F)F	236183801	KBWUEUWPHVQSEJ-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@H]2COc3ccccc3O2)cc1	13151616	BBUGRZJWRBZPMS-ZVCOJXFSSA-N	296.370	3.012	30	40	CGEB	
CN1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C	53007	UOVYYBVSKCUEHS-UHFFFAOYSA-N	288.391	3.482	30	40	CGEB	
C=CCn1c(=N)n(Cc2ccccc2)c2ccccc21	20149761	AQHVCLGFSCUMPA-UHFFFAOYSA-N	263.344	3.157	30	40	CGEB	
N#C[C@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)cc1	419709	RBJKOGASBNBNDI-LBPRGKRZSA-N	285.734	3.056	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1	2208514	CGRIGFPTFUQKQB-ZDUSSCGKSA-N	283.331	3.113	30	40	CGEB	
Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1F	11372987	XLIHVWQCZQGKMT-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
COc1ccccc1C/C(C)=C/C(=O)NC1(C#N)CCCC1	70040153	KCQMHORMJAFIOO-WYMLVPIESA-N	298.386	3.137	30	40	CGEB	
C[C@]1(C(=O)Nc2cccc(OCC#N)c2)CC1(Cl)Cl	49297397	AQXYIESFNHFOCA-GFCCVEGCSA-N	299.157	3.111	30	40	CGEB	
O=C1CCC/C1=C/Nc1cccc(Br)c1	409182163	IPGBRUAZUDJIEH-HJWRWDBZSA-N	266.138	3.498	30	40	CGEB	
Cc1ccsc1/C=N/OCc1ccccc1C#N	408593049	OMDVWJMZSYLIPM-CXUHLZMHSA-N	256.330	3.479	30	40	CGEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC)C2=O)c1	409347334	LWJDHEVIHRFFEC-JLHYYAGUSA-N	289.356	3.308	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)CCc1ccco1	78665284	BQRKBRFRDIGKFQ-UHFFFAOYSA-N	285.347	3.279	30	40	CGEB	
CCCCCCCCCCCC(=O)OCCOCCO	86039630	WGIMXKDCVCTHGW-UHFFFAOYSA-N	288.428	3.459	30	40	CGEB	
N#CCN1CCC(COCc2ccc(Cl)cc2)CC1	75156586	IFJFXBULUBPHEO-UHFFFAOYSA-N	278.783	3.092	30	40	CGEB	
CCOc1ccccc1Nc1ccc(N)cc1C#N	41020471	GUTARJCFZCEIAL-UHFFFAOYSA-N	253.305	3.283	30	40	CGEB	
C#Cc1cccc(NC(=O)c2c(C)oc(C)c2C)c1	12984277	RECJNRCZFGCIIE-UHFFFAOYSA-N	253.301	3.438	30	40	CGEB	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1	12350577	KSHSYBSEZAKVGL-OVCLIPMQSA-N	280.736	3.378	30	40	CGEB	in-vitro
C/C(Nc1ccccc1O)=C1/C(=O)C[C@H]2[C@H]1C2(C)C	100578123	MVIFPORDNBDLFA-DBENINRKSA-N	257.333	3.323	30	40	CGEB	
Cc1c(N2[C@@H]3CC[C@@H]2CC(C)(O)C3)ccc(C#N)c1Cl	101634659	OUEODVPKPRQETQ-CHWSQXEVSA-N	290.794	3.402	30	40	CGEB	
Cc1cc(Oc2ccc(C#N)cc2Cl)nc(C)n1	12900661	YFUQLZZFPTZKHN-UHFFFAOYSA-N	259.696	3.411	30	40	CGEB	
Cc1ccc(CC(=O)N(CCC#N)CC(C)(C)C)s1	69810656	MNMGJWQSVHVMFF-UHFFFAOYSA-N	278.421	3.387	30	40	CGEB	
O=C(/C=C/c1cn(-c2ccccc2)nn1)c1ccccc1	4265268	QMLDAMFADOICFO-VAWYXSNFSA-N	275.311	3.163	30	40	CGEB	
COc1cccc(/C=C\C(=O)c2ccccc2O)c1OC	33773426	HKKXNGSRSNONCJ-KHPPLWFESA-N	284.311	3.306	30	40	CGEB	
Cc1cc(OCCCC#N)ccc1Br	95734263	MESFJCDDKDHWHO-UHFFFAOYSA-N	254.127	3.440	30	40	CGEB	
C=CCn1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21	11667312	NUWHCDJMWUGPTI-GFCCVEGCSA-N	295.342	3.306	30	40	CGEB	
CC(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	211229333	DRPZOIZUPAZNPL-UHFFFAOYSA-N	276.185	3.021	30	40	CGEB	in-vitro
Cc1ccc(-c2nc(Cl)c(C#N)c(N)c2C#N)cc1	85409231	CUUHJBSSRUINAW-UHFFFAOYSA-N	268.707	3.036	30	40	CGEB	
Cc1n[nH]c(NC=C2C(=O)CCCC2=O)c1-c1ccccc1	100123378	NUIQXLDPQPKZHJ-UHFFFAOYSA-N	295.342	3.003	30	40	CGEB	
N#CC1(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)CCC1	69521245	JSGAFGYKTMLHPQ-GFCCVEGCSA-N	296.292	3.285	30	40	CGEB	
Cc1occc1C(=O)Nc1sc(C)c(C)c1C#N	369059	PSWWISZHTFNGHM-UHFFFAOYSA-N	260.318	3.390	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccc(F)cc2)C[C@H]2[C@@H]1C2(C)C	549039	LFGTVYBDYOONMK-WFASDCNBSA-N	287.334	3.075	30	40	CGEB	
N#CCC1(COC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1	76090954	KFSSTWNQIIOADD-KBPBESRZSA-N	273.307	3.166	30	40	CGEB	
COc1cccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)c1	101478960	UXZZGWQPLTVTDR-BQYQJAHWSA-N	297.310	3.232	30	40	CGEB	
CCOC(=O)[C@H](C)/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366715	GEGBQHOGUACZJJ-XVDVTFNLSA-N	264.365	3.137	30	40	CGEB	
C=C(C)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O	13730841	QPDUAHLGDTXKMB-UHFFFAOYSA-N	285.372	3.199	30	40	CGEB	
N#Cc1ccccc1CSCC(=O)Nc1ccccc1	5556138	XUEDVROIHBFFLN-UHFFFAOYSA-N	282.368	3.430	30	40	CGEB	
CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	199541032	PKKVOMKUIRVUSN-UHFFFAOYSA-N	288.134	3.111	30	40	CGEB	
N#C[C@H]1[C@H]2c3ccccc3[C@H](c3c(C=O)cccc32)[C@@H]1C#N	550663	HMFYKDUPZNZYQX-FPAYPSAMSA-N	284.318	3.369	30	40	CGEB	
CN(Cc1cccc(C#N)c1)[C@@H](CCO)c1ccccc1	75898005	QVDADPAQRJHNIK-SFHVURJKSA-N	280.371	3.114	30	40	CGEB	
CCCCCOC(=O)[C@H]1O[C@@]1(CC)c1ccccc1	1734122	AGHDSRFIICJKTD-ZBFHGGJFSA-N	262.349	3.424	30	40	CGEB	
COc1cccc(CN(C)Cc2cc(C#N)ccc2F)c1	53899210	FSPXBHQGJRZAFH-UHFFFAOYSA-N	284.334	3.338	30	40	CGEB	
C=CCc1ccc(OCC[C@H]2CCCCN2)c(OC)c1	42771248	GFISLASBSLMZEN-OAHLLOKOSA-N	275.392	3.335	30	40	CGEB	
N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCC1	2257076	RXFDLNWXSYKJNN-QFVQXBGYSA-N	289.770	3.095	30	40	CGEB	
N#CC1(N2CCCCC2)CCN(Cc2ccccc2)CC1	2570122	XXZATAXHOSMHKY-UHFFFAOYSA-N	283.419	3.031	30	40	CGEB	in-vitro
O=C(/C=C/c1ccc2c(c1)OCO2)c1cccs1	4582854	KHQKCSLSMCULSA-HWKANZROSA-N	258.298	3.373	30	40	CGEB	
CN1CCc2c(sc(/N=C/c3ccccc3O)c2C#N)C1	4739505	OFTYEOABXZHFGG-GIJQJNRQSA-N	297.383	3.064	30	40	CGEB	
Cn1c(SCc2cccc(C#N)c2)nnc1-c1ccco1	4923920	QHFGEWKQYSLQMQ-UHFFFAOYSA-N	296.355	3.239	30	40	CGEB	
C#CC(CC)(CC)NC(=O)COc1ccc(Cl)cc1	8187979	DIARCYZORATVTG-UHFFFAOYSA-N	279.767	3.027	30	40	CGEB	
COc1ccccc1CN/N=C/c1c[nH]c2ccccc12	20762063	DMMZXPQQNQIUOZ-UDWIEESQSA-N	279.343	3.300	30	40	CGEB	
COc1ccccc1/C=C\C(=O)c1ccccc1O	32016838	SNTIPKTZVAKPOX-KHPPLWFESA-N	254.285	3.297	30	40	CGEB	
CC(C)(C)C(=O)N1CCC(CSCCCC#N)CC1	191015581	LUQZJUIADYAVGG-UHFFFAOYSA-N	282.453	3.308	30	40	CGEB	
CCOc1ccccc1[C@@H](OC[C@H]1CO1)C(F)(F)F	95096132	RHYINPGQANGZSS-BXKDBHETSA-N	276.254	3.104	30	40	CGEB	
O=C(/C=C\c1ccco1)/C=C/c1cccc([N+](=O)[O-])c1	17353348	RPRNVIXEYBJKHT-MUIOLIGRSA-N	269.256	3.484	30	40	CGEB	
CN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CCCC2	226306936	IFNZJNJRVWWQAL-UHFFFAOYSA-N	288.294	3.024	30	40	CGEB	
COc1ccc(/C=N/c2ccc3c(c2)ncn3C)cc1OC	237944	VXMLETXWOXIBCY-VCHYOVAHSA-N	295.342	3.341	30	40	CGEB	
CN(C)[C@@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2	100360495	KGQZJPZLQQNUMF-BDJLRTHQSA-N	263.381	3.108	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C(/Cl)c2ccccn2)cc1	104211716	VYSPKOLZBHSTGN-NTCAYCPXSA-N	261.668	3.307	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccsc2)cc(OC)c1O	69492789	XCCKMUAGENKQIZ-ONEGZZNKSA-N	290.340	3.367	30	40	CGEB	
Cc1ccc(C)c(S(=O)(=O)Cc2ccc(C#N)cc2)c1	69597945	QHCGQKMESZFUFB-UHFFFAOYSA-N	285.368	3.149	30	40	CGEB	
N#Cc1cccc(NC(=O)C2(c3ccccc3)CC2)c1	7265385	UJAIMXUCVKZGMV-UHFFFAOYSA-N	262.312	3.229	30	40	CGEB	
CC1=C(/N=C\c2ccco2)C(=O)N(c2ccccc2)[C@@H]1C	27532591	OKQVXGVLMBHPFU-NCUBORBFSA-N	280.327	3.408	30	40	CGEB	
Cc1ccn(Cc2csc(C3CCCC3)n2)c(=O)c1C#N	97114953	SAGBWAOKNBGPTB-UHFFFAOYSA-N	299.399	3.191	30	40	CGEB	
C[C@@H](c1cccs1)[S@@](=O)CCC(C)(C)C#N	195567949	LNUNKNWPFQITPZ-QFYYESIMSA-N	255.408	3.498	30	40	CGEB	
CC(=O)Nc1c(C#N)sc(=S)n1-c1ccccc1	227149876	QENJJKBRBJJWDL-UHFFFAOYSA-N	275.358	3.098	30	40	CGEB	
CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(OC)cc1	17174663	HWLBGGQBXUJSEJ-RAXLEYEMSA-N	275.392	3.398	30	40	CGEB	
Cc1ccc(C)c(/N=C2/C(=O)N(C)c3ccccc32)c1	3155723	VMTXIRIHZDDZJZ-FBMGVBCBSA-N	264.328	3.401	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cc(C#N)c(C)nc2C)cc1	5921444	PVENJAGSBFRUEM-RMKNXTFCSA-N	292.338	3.475	30	40	CGEB	
Cc1ccc(CC(=O)Nc2sccc2C#N)c(C)c1	5268126	JGPDXIZVLPXJMC-UHFFFAOYSA-N	270.357	3.418	30	40	CGEB	
CC(C)(C)C(=O)/C=C(O)/C(O)=C/C(=O)C(C)(C)C	100469078	CNVTVSNMYNWYBJ-XOHWUJONSA-N	254.326	3.101	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccccc2Cl)c1	46364	GUVFAHAGWDHGLT-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
CSc1cc(C(=O)[C@H](C#N)c2nc(C)cs2)ccn1	97048951	GNJOXKMMBUJHHQ-JTQLQIEISA-N	289.385	3.059	30	40	CGEB	
Cc1noc(C(C)C)c1C(=O)N[C@H](C)c1ccc(C#N)cc1	26120875	PJAUSOFBBLOLRR-LLVKDONJSA-N	297.358	3.469	30	40	CGEB	
Cc1nc(-c2ccc(Oc3ncccc3C#N)cc2)no1	44869493	LFXPIAHMPDCPJU-UHFFFAOYSA-N	278.271	3.104	30	40	CGEB	
C#CCN(Cc1nccn1CC)[C@@H]1CCc2ccccc21	58246956	XWWSJOCTBIXGMV-QGZVFWFLSA-N	279.387	3.026	30	40	CGEB	
C/N=C(/NCCc1cccs1)N[C@@H](C)c1ccccc1	72271853	MKSZAKCWCUXWDC-ZDUSSCGKSA-N	287.432	3.217	30	40	CGEB	
C=CCNC(=O)Nc1ccc(OC)cc1C(F)(F)F	48488800	FRWZNWXMJSLOAL-UHFFFAOYSA-N	274.242	3.022	30	40	CGEB	
O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccncc1	408871575	HJEPAYOTDUFCEN-LCYFTJDESA-N	299.330	3.112	30	40	CGEB	
C#CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12	14231872	YDMMJKSFXUCPMX-UHFFFAOYSA-N	286.334	3.265	30	40	CGEB	
Oc1cccc(/N=C\c2ccc(N3CCCC3)o2)c1	408851348	BTECPOQHPMXFPR-WJDWOHSUSA-N	256.305	3.336	30	40	CGEB	
CCOc1ccc(/C=N\Nc2ccccn2)cc1OCC	31667567	VTTKMWITWNSERO-PDGQHHTCSA-N	285.347	3.325	30	40	CGEB	
COc1ccc(Br)cc1C1(C#N)CCC1	84641470	ZOHGJJSAMWGRCV-UHFFFAOYSA-N	266.138	3.403	30	40	CGEB	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@H]12	263638403	UPNVKIZABMRHNR-XHSDSOJGSA-N	290.359	3.092	30	40	CGEB	biogenic,in-vitro
Cc1nc2ccccc2n1CCCNc1ccc(C#N)cn1	40480141	RHKIAFLHIIMNDK-UHFFFAOYSA-N	291.358	3.114	30	40	CGEB	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)cc(C)c1O	1564150	MGCKWRPIJYUSJD-UHFFFAOYSA-N	278.307	3.472	30	40	CGEB	
Cc1ccc(C(C)C)cc1C(=O)C[n+]1ccccc1	1667120	VPPQKSKCURNSNT-UHFFFAOYSA-N	254.353	3.289	30	40	CGEB	
CC[C@@H]1C[C@H](CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C	103570315	QZJSOUKVUXMPEL-CHWSQXEVSA-N	291.435	3.490	30	40	CGEB	
C=CCNC(=O)c1ccc(SCc2cscn2)cc1	24978126	KWUMQZPIHCLJGF-UHFFFAOYSA-N	290.413	3.351	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2n1C)c1ccc(O)cc1	52412242	FXNIVUFLVXKFGH-WQRHYEAKSA-N	280.331	3.115	30	40	CGEB	
O=[N+]([O-])c1cccc(S/N=C\c2ccccc2O)c1	104156552	ZRCQVVMXGMBXAK-ZROIWOOFSA-N	274.301	3.427	30	40	CGEB	
Cc1oc(C)c(C(=O)Nc2cccc(OCC#N)c2)c1C	48232874	BWLPVEHRKGZIPU-UHFFFAOYSA-N	284.315	3.360	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N1CCC[C@@H](C)C1	58453749	RDXKZJIYZNDTTC-LLVKDONJSA-N	257.337	3.131	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(OC)c1O	12797856	LZFGALICCBVDLY-AATRIKPKSA-N	288.299	3.207	30	40	CGEB	
COc1ccc(/C=C/C=N/Nc2ncccc2[N+](=O)[O-])cc1	409075390	YAQHYQFMCJMXIS-JLQMVLNASA-N	298.302	3.110	30	40	CGEB	
N#Cc1nc(-c2cccs2)oc1NCc1cccnc1	27663206	KKMXQCVTJKYHQK-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
CCn1nc(C)cc1C(=O)O[C@@H](C)c1ccc(C#N)cc1	75093747	LPVWKGSRBXFIRL-LBPRGKRZSA-N	283.331	3.001	30	40	CGEB	
CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1	55231534	IUAFISYSOJMBMP-MSOLQXFVSA-N	286.419	3.163	30	40	CGEB	biogenic
N#Cc1cccc2c1[C@@H]1C=C(I)[C@H]2C1	45071101	BPIFJRGSQWOSKL-WPRPVWTQSA-N	293.107	3.462	30	40	CGEB	
CCO[C@H]1Oc2ccccc2-c2nc(C)c(C#N)cc21	5499851	RPRCCCHNLNIUSC-INIZCTEOSA-N	266.300	3.356	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2o1)c1ccccn1	3920960	QLCTYQYEXKMVLR-LICLKQGHSA-N	252.277	3.059	30	40	CGEB	
C#CCOc1ccc(C(=O)NCCCc2ccccc2)cc1	8570481	RRQWLKLLYRZDFU-UHFFFAOYSA-N	293.366	3.061	30	40	CGEB	
CC1(C)[C@@H]2C[C@H]1C1=CCC(C#N)(C#N)C(C#N)(C#N)[C@@H]1C2	3848639	XUDZQZTUNWXWFY-KWCYVHTRSA-N	276.343	3.066	30	40	CGEB	
C[C@]12CN(C(=O)Cc3ccccc3)[C@]3(C#N)C[C@H]1CC[C@@]23C	100920442	IXHJNZDIJFOPGT-BVBHFADKSA-N	294.398	3.160	30	40	CGEB	
Cc1noc([C@H](C)Sc2nc(C)c(C)c(C)c2C#N)n1	24990478	ODKYZDODYOSVET-JTQLQIEISA-N	288.376	3.423	30	40	CGEB	
C=CCSc1nnc(-c2ccncc2)n1CCC	58869663	AISHTUPWTTUZJY-UHFFFAOYSA-N	260.366	3.028	30	40	CGEB	
Cc1ccsc1/C=N/N=C(/S)NCc1ccccc1	13684688	BEBBPHXBUJEGFH-MHWRWJLKSA-N	289.429	3.466	30	40	CGEB	
C=CC[C@H](C)[C@@H](C)NC1CCN(CC(=C)C)CC1	95422051	XLIHSVFINWTQGV-LSDHHAIUSA-N	250.430	3.217	30	40	CGEB	
N#CC1(C(=O)NCCC2=CCCCC2)CCCCC1	44385388	QYCUKYRMOIUODM-UHFFFAOYSA-N	260.381	3.467	30	40	CGEB	
N#CCC[C@H](C#N)COc1ccc(F)c(Br)c1	183414119	XBGYFCLNNIQBMZ-SECBINFHSA-N	297.127	3.411	30	40	CGEB	
CC[C@H](C)n1nc(Cc2ccc(C)cc2)c(C#N)c1N	225833136	LOBCJBMYVOFRMA-LBPRGKRZSA-N	268.364	3.207	30	40	CGEB	
c1ccc2c(c1)OCCC2=NN=C1CCOc2ccccc21	254797953	QDWWIKTUFXUCDH-UHFFFAOYSA-N	292.338	3.445	30	40	CGEB	
Cc1ccc(C#N)c(N2CCC(C(F)(F)F)CC2)n1	88421907	YWYXOWZJONHCJJ-UHFFFAOYSA-N	269.270	3.040	30	40	CGEB	
C/C(=N/O)c1ccc2c(c1)/C(=N\O)c1ccccc1-2	17423771	NTBKDTVVDKHXEL-MQJBALOHSA-N	252.273	3.092	30	40	CGEB	
CCn1c2ccccc2c2cc(/C=N/n3cnnc3)ccc21	275331	QARNUFOLNOGNGQ-KEBDBYFISA-N	289.342	3.288	30	40	CGEB	
C=C(C)CNC(=S)N1CCC(c2ccccc2)CC1	6262201	XHQIHGKHTIHELR-UHFFFAOYSA-N	274.433	3.317	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C	100731077	SLARZQHNLGEXOZ-VBQJREDUSA-N	280.432	3.007	30	40	CGEB	
N#Cc1cccc(CSc2nnc(-c3cccnc3)o2)c1	10475545	GPSWOBGILMLUQF-UHFFFAOYSA-N	294.339	3.296	30	40	CGEB	
N#C[C@@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2[nH]1	47359044	JIOSTKLNYQLVFN-JTQLQIEISA-N	297.264	3.331	30	40	CGEB	
CC[C@H](CC#N)NCc1ccccc1Br	42419335	MIVFWKOCWCXNJU-LLVKDONJSA-N	267.170	3.231	30	40	CGEB	
COc1ccc(/C=N/c2cccc(C)c2)cc1C(=O)O	100287208	FASZTOPFXPYVPA-LICLKQGHSA-N	269.300	3.452	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)/C=C2\CC[C@H](C)C2)n1	84268000	FSXOHQCPDGXNQE-AZNJGEPBSA-N	260.362	3.374	30	40	CGEB	
Cc1c(O)ccc2c1O/C(=C\c1cccc(F)c1)C2=O	26461496	LEZTUAAWGVQBHT-ZSOIEALJSA-N	270.259	3.456	30	40	CGEB	
CC/N=C1\S/C(=C/c2ccc(F)cc2)C(=O)N1CC	102944369	DIKUJUZSYCVGBC-XATUQZFKSA-N	278.352	3.138	30	40	CGEB	
C=C(C)CN(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1	45003474	VVSQLYFQCOAWAH-UHFFFAOYSA-N	284.403	3.119	30	40	CGEB	
N#Cc1cccc(NC2CCN(Cc3cccnc3)CC2)c1	97370759	DNLCDWUJYSCNBW-UHFFFAOYSA-N	292.386	3.030	30	40	CGEB	
C[C@@H](c1ccc(F)c(F)c1)N(C)c1ccc(C#N)cn1	74271407	JUSFHMCEKVKUNW-JTQLQIEISA-N	273.286	3.429	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2cccc(F)c2)C1=O	409096658	GJHARFDAEMFXIF-DHZHZOJOSA-N	263.293	3.048	30	40	CGEB	
CCCCCn1nc(Cc2cccc(C)c2)c(C#N)c1N	225836105	YFPOPEHNVWOTJK-UHFFFAOYSA-N	282.391	3.426	30	40	CGEB	
N#Cc1ccccc1OCCN1CCc2sccc2C1	97094340	HIRYPWNGBOOTOT-UHFFFAOYSA-N	284.384	3.057	30	40	CGEB	
C=CCN1[C@H]2CCCCC(=O)N[C@@H]2C[C@@H]1c1ccccc1	1547139776	JVXJFSAVWXRRBH-IXDOHACOSA-N	284.403	3.047	30	40	CGEB	
O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2ccccc2)c1O	38175582	HEQUNZHNPDAVDZ-OVCLIPMQSA-N	291.694	3.400	30	40	CGEB	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21	5722841	ALIVNIMDJGLSCR-UKTHLTGXSA-N	265.268	3.417	30	40	CGEB	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F	1713078	VVFPPSQSAXBLLJ-UHFFFAOYSA-N	276.054	3.055	30	40	CGEB	
CC(C)N(C(=O)/C=C/c1cccc(C#N)c1)C(C)C	78612458	IMFBPTDRUQSSHH-CMDGGOBGSA-N	256.349	3.217	30	40	CGEB	
C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC3	477454	HDQZFQMIWBRBAI-UHFFFAOYSA-N	277.418	3.430	30	40	CGEB	aggregator
N#Cc1ccc(Oc2ccc(C#N)cc2Cl)nc1	22019660	BKIDPZKEPVHSPM-UHFFFAOYSA-N	255.664	3.271	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C#N)cc2)s1	102763740	VRJJOHLVLYYECX-ZDUSSCGKSA-N	294.335	3.134	30	40	CGEB	
COc1ccc(/N=C(\C)C2C(=O)c3ccccc3C2=O)cc1	103048324	VYZZPCGEFWRJMT-YBFXNURJSA-N	293.322	3.483	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)c1ccc(C(F)(F)F)cc1	54177176	QRWMVVFSRSOZSC-NSHDSACASA-N	270.254	3.127	30	40	CGEB	
Cc1ccc(O)c(/C=N\CC/N=C\c2cc(C)ccc2O)c1	104373682	WSRQROBNCMXICJ-YZLQMOBTSA-N	296.370	3.253	30	40	CGEB	
Cn1/c(=N\N=C2\C[C@H]3CC=C[C@H]23)sc2ccccc21	105522821	BSHKHHDBMUXOFN-LONLZCJVSA-N	269.373	3.093	30	40	CGEB	
CC(C)(O)C#CC[C@H]1C[C@@H]2C[C@@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@@H]12	101633813	ANBLQHJFKCGVBK-HZLIJHQHSA-N	256.389	3.245	30	40	CGEB	
CCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O	2086057	IFNLYGSCKFFSEF-UONOGXRCSA-N	283.412	3.354	30	40	CGEB	
CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1	3270410	WKBONCKMQBTCKE-XDJHFCHBSA-N	295.386	3.121	30	40	CGEB	
C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccccn1	5119809	VMPIFUWYEBVTMX-DJKKODMXSA-N	280.253	3.332	30	40	CGEB	
Clc1ccc(N/N=C/c2ccnc3ccccc23)nn1	4419351	ZUJIDOVYRJSYKF-RQZCQDPDSA-N	283.722	3.124	30	40	CGEB	
C/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1	4535650	VCMQSLVLGQJDBN-NTEUORMPSA-N	290.300	3.237	30	40	CGEB	
CCCOc1ccc(/C(C)=N/O)cc1COCC	26953722	WHDSCRIEJSDERZ-RVDMUPIBSA-N	251.326	3.210	30	40	CGEB	
COc1cc(C#N)ccc1OCc1cn2cccc(C)c2n1	9317771	OSHXTQAKUGKIGS-UHFFFAOYSA-N	293.326	3.102	30	40	CGEB	
Cc1cc(C(=O)Nc2ccccc2SCCC#N)on1	95953443	NIIXGOBGUFIUQM-UHFFFAOYSA-N	287.344	3.241	30	40	CGEB	
Cc1oc(/N=C/c2ccc([N+](=O)[O-])o2)c(C#N)c1C	408918254	IFTSBOHZKMLZKT-MKMNVTDBSA-N	259.221	3.020	30	40	CGEB	
Cc1cccc(NC(=O)COc2ccc(/C=N\O)cc2)c1C	409256224	KQPCMJWNWWAVLC-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
C[C@H](NC(=O)c1ccccc1)c1cccc(C#N)c1	75267308	WXUNQETXCWNTOZ-LBPRGKRZSA-N	250.301	3.049	30	40	CGEB	
CC(C)(C)[C@H]1CC[C@@]2(N3CCOCC3)[C@@H](C#N)C[C@@H]2C1	31771688	RWOORNRIEQCCAM-MPTYRVRUSA-N	276.424	3.063	30	40	CGEB	
Cc1cccc(CSc2nc(N)c(C#N)c(C3CC3)n2)c1	225894069	NOVZPORNTGYGLV-UHFFFAOYSA-N	296.399	3.409	30	40	CGEB	
COc1cccc([C@@H](C#N)NC(=O)OCc2ccccc2)c1	96295510	LTMZAHYGAFBUQK-MRXNPFEDSA-N	296.326	3.186	30	40	CGEB	
N#Cc1c(Cl)nc([C@@H]2CCCO2)c2c1CCCC2	96509699	QNRHJBYGSHXFCK-LBPRGKRZSA-N	262.740	3.337	30	40	CGEB	
N#Cc1ccc(CNc2ncc(C#N)cc2Cl)cc1	96403418	WUFKCDNZVWETSZ-UHFFFAOYSA-N	268.707	3.090	30	40	CGEB	
CCN(/C=C/C(=O)c1cc(Cl)ccc1O)CC	113128	BJYYZGIRVFDQPT-BQYQJAHWSA-N	253.729	3.084	30	40	CGEB	
Cn1c(/C=N/c2ccc(C(=O)O)cc2)nc2ccccc21	1772765505	BWSSJTJVZPEJDL-LICLKQGHSA-N	279.299	3.022	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccccc2OCC)c1	12874878	UHKUTCOZRQUQRK-UHFFFAOYSA-N	265.312	3.319	30	40	CGEB	
Cc1cccc(/N=C2\C(=O)Nc3ccc(C)cc32)c1	20095203	REZCFPWLLGECPZ-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
N#CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCCC1	40215050	WMEJBDKLHKWBCU-UHFFFAOYSA-N	282.265	3.272	30	40	CGEB	
CNc1oc(Cc2cccc3ccccc23)nc1C#N	387705	OGTJYRJYARNVAZ-UHFFFAOYSA-N	263.300	3.332	30	40	CGEB	
O=C1C=CC(=O)[C@@H]2[C@@H]3c4ccccc4[C@H]([C@H]4C=CC=C[C@@H]43)[C@@H]12	103868872	IGIDRQQILBWOJD-YIBYNMGRSA-N	288.346	3.180	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2cccs2)SC1=S	1191684	MJQHIBZNVUIMNK-CLFYSBASSA-N	267.400	3.135	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2ccccc2)c1	58818811	LNWQPCLKSWJLII-UHFFFAOYSA-N	266.296	3.056	30	40	CGEB	
COC(=O)[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1	9694719	PZYQNNPFRWEICW-HOTGVXAUSA-N	265.312	3.251	30	40	CGEB	
C#CCOC(=O)c1cccc(-c2nc3ccccc3o2)c1	73634013	KYAUQNMQPZYFPJ-UHFFFAOYSA-N	277.279	3.285	30	40	CGEB	
N#Cc1cc(-n2cccc2)ccc1N1CCCCC1	226279987	PDGZRHGHJJXXJP-UHFFFAOYSA-N	251.333	3.339	30	40	CGEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(C(C)C)cc2)C1=O	2076722	LAEKNIVSTWWDKJ-XNTDXEJSSA-N	299.370	3.160	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)C1CCCCC1	5111653	CVJPOGXQURVUPC-CYBMUJFWSA-N	286.375	3.117	30	40	CGEB	
Cc1ccc(NC(=O)c2sc(N)c(C#N)c2C)c(C)c1	13535508	IHNCVAKOWQBSFJ-UHFFFAOYSA-N	285.372	3.380	30	40	CGEB	
CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N	13584123	UVWLEPXXYOYDGR-UHFFFAOYSA-N	283.400	3.353	30	40	CGEB	in-vitro
CCOc1ccccc1/C=N/N=C\c1ccccc1O	16919536	BSDWKECUMMWPFC-MJZABRMRSA-N	268.316	3.244	30	40	CGEB	
N#Cc1ncccc1N1CCC(C#N)(c2ccccc2)CC1	1888904351	CNFWFXQMBYBHRX-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
COc1ccc([C@@H](C#N)N2CCCCCC2)cc1OC	49949608	MZRSFPTVRWTHLA-CQSZACIVSA-N	274.364	3.144	30	40	CGEB	
CC(C)(C)C(=O)/C=C1/Nc2cc(Cl)ccc2OC1=O	100820672	GAVYETMMIPBYEN-JXMROGBWSA-N	279.723	3.170	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1	100992772	XJNOGQKFQBJKLX-UHFFFAOYSA-N	290.407	3.410	30	40	CGEB	
N#Cc1ccc(COC(=O)c2cccc3cccnc23)cc1	6082985	CNZFILPEEVOQJP-UHFFFAOYSA-N	288.306	3.463	30	40	CGEB	
CO[C@@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N	4568266	HSQRNZAXHVEEGQ-NUEKZKHPSA-N	266.344	3.199	30	40	CGEB	
Cc1cc(C)cc(C(=O)N(CCC#N)CC2CC2)c1	71185098	ZMXDNKANICAZKO-UHFFFAOYSA-N	256.349	3.069	30	40	CGEB	
COc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1	408905336	XLJQCEKGTSUGBJ-DHDCSXOGSA-N	272.260	3.060	30	40	CGEB	
N#CC1(c2nc(CCc3ccccc3)no2)CCCC1	177731247	QYQNFTSVINHHPI-UHFFFAOYSA-N	267.332	3.190	30	40	CGEB	
CN(C)c1ccc(/[N+]([O-])=C\c2ccc3nsnc3c2)cc1	33347523	FDMATHAJJDNNRY-VXLYETTFSA-N	298.371	3.018	30	40	CGEB	
CC[C@@H]1CCCCN1C(=O)NCc1ccc(C#N)cc1	46048349	DGBHULSAEADEOO-OAHLLOKOSA-N	271.364	3.032	30	40	CGEB	
N#Cc1cccc(CNc2cc(CO)ccc2Cl)c1	96453521	FEACCNKCEBXUDG-UHFFFAOYSA-N	272.735	3.316	30	40	CGEB	
CC1(C)OB(c2cccc(C34CC(C3)C4)c2)OC1(C)C	258818741	CMMYUIGXYHQRCZ-UHFFFAOYSA-N	270.181	3.037	30	40	CGEB	
Cc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1F	18611413	ROJXVMYKSVEXES-UHFFFAOYSA-N	299.301	3.242	30	40	CGEB	
C=C1CCC(NC(=O)C2(c3ccc(F)cc3)CC2)CC1	618257428	WBSGIAFFIKZCTF-UHFFFAOYSA-N	273.351	3.472	30	40	CGEB	
C=C1CCC[C@]2(C)C[C@@]3(OC)OC(=O)C(C)=C3C[C@@H]12	14452263	JYNGEEVMOBHTOS-APHBMKBZSA-N	262.349	3.359	30	40	CGEB	biogenic,in-vitro
C=CCOc1cc(Br)c(C=O)cc1OCC	2765834	WWDBIXQZIMFNSZ-UHFFFAOYSA-N	285.137	3.225	30	40	CGEB	
C=CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	8477781	PCOQISJIOHHMEZ-UHFFFAOYSA-N	298.298	3.412	30	40	CGEB	
C/N=C(/NCCc1cccs1)N[C@H](C)c1ccccc1	72271854	MKSZAKCWCUXWDC-CYBMUJFWSA-N	287.432	3.217	30	40	CGEB	
O=C1C(=O)c2ccccc2/C1=C\CCc1ccccc1	100931151	LGRYRQZIIFOGAM-FOWTUZBSSA-N	262.308	3.468	30	40	CGEB	
CC1=C[C@H]2CC[C@@H]1C1=C2C(=O)c2ccccc2/C1=N/O	102318730	PAVYJGXZDGULHD-JSWFKIJVSA-N	265.312	3.344	30	40	CGEB	
CC(C)CCCNC(=O)/C=C/c1ccc(C#N)cc1	25802062	GSFTYOBQKQHLSA-MDZDMXLPSA-N	256.349	3.124	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C/c2ccoc2)nc1	409071733	IARVSBZADHLMBP-FZSIALSZSA-N	255.199	3.139	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cc(F)ccc2F)cc1	12784132	IQWBIVHXVXPUOR-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C#N)c2)cc1F	13005427	TZGYEHLLKBBQDY-GFCCVEGCSA-N	298.317	3.412	30	40	CGEB	
CC(C)/N=C(/S)N/N=C1/C[C@@H](C)CC(C)(C)C1	8687195	KCHQMTSFMVBVGD-BXSDCGNMSA-N	255.431	3.472	30	40	CGEB	
COc1ccc(OCc2cccc(C#N)c2)c([N+](=O)[O-])c1	8777199	DSJGMYXJYKLSDL-UHFFFAOYSA-N	284.271	3.054	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	4714770	IROGOMIDCRCSSY-GZTJUZNOSA-N	279.347	3.075	30	40	CGEB	
N#CCCCCn1cnc2sc3c(c2c1=O)CCCC3	8221485	BCJJUNHQKANGNF-UHFFFAOYSA-N	287.388	3.031	30	40	CGEB	
N#Cc1cc(C=O)sc1Nc1ccccc1[N+](=O)[O-]	65742689	CQNFCAMNWVNZNM-UHFFFAOYSA-N	273.273	3.084	30	40	CGEB	in-vitro
N#Cc1csc(/C=C/c2ccc([N+](=O)[O-])cn2)c1	84503547	AAYGJFWXAKVAHN-DUXPYHPUSA-N	257.274	3.093	30	40	CGEB	
CCn1c(C#N)cc(N)c1Sc1ccc(C)cc1	225888144	UIJPAHYTXPWDCH-UHFFFAOYSA-N	257.362	3.422	30	40	CGEB	
C=CCNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1	80344921	BUPUCZQAEUQUAI-NEPJUHHUSA-N	270.159	3.399	30	40	CGEB	
CCN(CC)CC#CC[C@](O)(c1ccccc1)C(C)C	96194464	VYEAWZJBQMVIDW-GOSISDBHSA-N	273.420	3.266	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(-c2ccccc2)[nH]n1	620314220	VMZCREVKSDDOIU-GASCZTMLSA-N	293.370	3.400	30	40	CGEB	
C[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1C#N	863106	BVNHBUZQCJSKDK-RUMSDORHSA-N	290.366	3.319	30	40	CGEB	
COc1ccc([C@H]2C/C(=N\O)c3ccccc3O2)cc1	17003220	KTYXFISMBDNKHD-WECAROLCSA-N	269.300	3.397	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)C[C@@H](C(C)C)OC2	20100241	JKPIDJUECLMKFI-LBPRGKRZSA-N	292.404	3.456	30	40	CGEB	
COc1cc(/C=N/O)ccc1OC(=O)c1ccc(C)cc1	20366783	QJVXHNQLOWHJEZ-LICLKQGHSA-N	285.299	3.031	30	40	CGEB	
N#Cc1nc(COc2ccccc2)oc1N1CCCCC1	108506	GDFCPCCLHHOTSG-UHFFFAOYSA-N	283.331	3.116	30	40	CGEB	
C#CC[C@H](OC(=O)c1cccnc1Cl)c1ccccn1	78948174	GERWHNNKSFNLLL-ZDUSSCGKSA-N	286.718	3.051	30	40	CGEB	
CC/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(O)cc1	7890688	HPBINUNUQWVBPQ-OBGWFSINSA-N	284.315	3.317	30	40	CGEB	
COc1cccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)c1	59248781	YRXQYHPFOOCIIA-HWQJWEFDSA-N	299.326	3.298	30	40	CGEB	
N#Cc1cnc(SCc2ccc(F)cc2)c(C#N)c1	1396687	VSYMULGYQILFCU-UHFFFAOYSA-N	269.304	3.256	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\NC(=O)c1ccccc1	100364456	CCVJNEICICWCDO-UKNOUGBXSA-N	283.371	3.326	30	40	CGEB	
C=C(Br)Cc1ccccc1C(=O)OCC	2567479	WNVFKFDYPUGUJC-UHFFFAOYSA-N	269.138	3.314	30	40	CGEB	
CC(C)NC(=S)NN=C1CCC(C(C)(C)C)CC1	5119985	RNOUWRCFJXSKBD-UHFFFAOYSA-N	269.458	3.451	30	40	CGEB	
CC(C)(CNC(=O)C1(C#N)CCCC1)c1cccs1	74648730	KUNNGKCIDKVWKM-UHFFFAOYSA-N	276.405	3.226	30	40	CGEB	
CCOc1cc2c(cc1/C=N/c1ccccc1O)OCO2	409103194	XJXAKJFFYFPQDN-RQZCQDPDSA-N	285.299	3.270	30	40	CGEB	
C=CCc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1	75629440	HABDNEPKCFMNSZ-UHFFFAOYSA-N	277.249	3.436	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1ccccc1Cl	256051435	JDQGKRIRQVTAEG-CXUHLZMHSA-N	274.711	3.094	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@@](C)(CC)Cc1ccccc1	5923741	NRQJBGPWJLKSHK-HOCLYGCPSA-N	259.349	3.348	30	40	CGEB	
CCCOc1c(Cl)cc(/C=N\O)cc1OCC	12732971	ARPJAYRTWFVXMT-ZSOIEALJSA-N	257.717	3.336	30	40	CGEB	
C=CCN1C(=O)S/C(=C\c2sccc2C)C1=O	6238773	KDFTZUNJIYTCCR-YFHOEESVSA-N	265.359	3.279	30	40	CGEB	
CN(C)C[C@@H](C(=O)/C=C/c1ccccc1)C(C)(C)C	1610809	ZSIVVWYUUVQESE-RUMSDORHSA-N	259.393	3.493	30	40	CGEB	
Cc1cccc(C)c1NC(=O)CNc1cccc(C#N)c1	7974139	VWBDDDFNIXIPHY-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
CC/C(Cl)=N\OC(=O)Nc1ccc(OC)cc1	73315234	VEEMNYFRFIZRPA-GXDHUFHOSA-N	256.689	3.206	30	40	CGEB	
N#Cc1ccnc(N2CCC(C#N)(c3ccccc3)CC2)c1	2086865337	LSMYNWMDPWBYHN-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
O=C1Nc2ccccc2N/C1=C/C(=O)c1ccc(Cl)cc1	100297024	CWZOPSSVGBGCBS-NTEUORMPSA-N	298.729	3.471	30	40	CGEB	
CCN(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	76081856	FEMZTBAWGRPPTM-UHFFFAOYSA-N	271.242	3.061	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1)c1ccco1	541650	ZCSVYJDUUOXBIV-UKRRQHHQSA-N	269.300	3.114	30	40	CGEB	
N#Cc1ccccc1CSc1nncn1Cc1ccco1	23202867	JWKNRSJJBCEYMQ-UHFFFAOYSA-N	296.355	3.083	30	40	CGEB	
CCCCCCCC(=O)Nc1ccc(F)c(C(N)=O)c1	102804776	NOXPIEPYSCHHCT-UHFFFAOYSA-N	280.343	3.224	30	40	CGEB	
COc1ccc(C(=O)[C@@H](C)Oc2ccccc2C#N)cc1	5216118	PNVLJVCNCDVTJY-GFCCVEGCSA-N	281.311	3.217	30	40	CGEB	
CC[C@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@@H]12	4654081	SZYRLEUXZRXBLL-NEPJUHHUSA-N	275.392	3.093	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccc(N(C)C)cc2)c1C	408973261	AEUANYZTSPJFSU-GZTJUZNOSA-N	270.380	3.336	30	40	CGEB	
C=CCOc1cccc(NC(=O)c2ccc(OC)c(N)c2)c1	216875837	VPMIILZADQKPBF-UHFFFAOYSA-N	298.342	3.095	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc2ccccc12	9157610	HNSIJAFOVNYJNK-GOSISDBHSA-N	295.386	3.306	30	40	CGEB	
N#Cc1ncoc1N/N=C\c1ccc(Cl)cc1Cl	94992866	DCYAMPLKDQGTDZ-BNCCVWRVSA-N	281.102	3.299	30	40	CGEB	
F[C@H](C(F)(F)F)C(F)(F)OCCOCC(F)(F)F	1083806956	FLFVZKUTDAUZJX-SCSAIBSYSA-N	294.113	3.075	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C\c2ccc3c(c2)OCO3)cc1	16974472	VOMKKZGQKCDFIH-NVNXTCNLSA-N	270.244	3.074	30	40	CGEB	
CCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N	18089307	ZURFBXTXNWHELK-GIJQJNRQSA-N	298.298	3.093	30	40	CGEB	
C=C1CCC[C@]2(C)C[C@@]3(OC)OC(=O)C(C)=C3C[C@H]12	238734650	JYNGEEVMOBHTOS-DAXOMENPSA-N	262.349	3.359	30	40	CGEB	biogenic,in-vitro
C#C[C@]1(C)CC(F)(F)CN1C(=O)OCc1ccccc1	952959610	XKWWZEUSDYIRPD-CQSZACIVSA-N	279.286	3.056	30	40	CGEB	
N#Cc1ccc(C(=O)OCc2ccccc2)c(F)c1	409225165	PDWLASAWLKFAHY-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
C#CCOC[C@@H]1CCCN(C(=O)[C@@H](CC)c2ccccc2)C1	49031679	VIHAIMUEENCAEW-AEFFLSMTSA-N	299.414	3.069	30	40	CGEB	
CN(C)c1ccc(C[C@@H](C#N)c2ccc(N)cc2)cc1	94425	QFKZBYXKHJHWSO-HNNXBMFYSA-N	265.360	3.185	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2cccc3c2ccn3C)n1	76020417	VVPDFJMYXRLPDL-ZDUSSCGKSA-N	295.367	3.433	30	40	CGEB	
CCOc1c(Cl)cc(Br)cc1C#N	57332032	VQLRKJWYPLDXJC-UHFFFAOYSA-N	260.518	3.373	30	40	CGEB	
O=C(NCC#Cc1ccccc1)c1ccccc1Cl	57536201	PMEPZWKJVMAOSO-UHFFFAOYSA-N	269.731	3.122	30	40	CGEB	
O/N=C(Cc1ccccc1)/C(Cc1ccccc1)=N/O	100369423	VQEMLGFYAITSCB-YTEMWHBBSA-N	268.316	3.132	30	40	CGEB	
COc1ccc(CCCNc2ccc(C#N)cn2)cc1OC	58151471	BJEIMNCYRYNUJW-UHFFFAOYSA-N	297.358	3.015	30	40	CGEB	
Cc1ncc(CO)c(/C=N/c2ccc(C(C)C)cc2)c1O	5110585	DUNDEFUVYMWJII-DJKKODMXSA-N	284.359	3.462	30	40	CGEB	
CC(C)C[C@@H](C#N)NC(=O)c1ccc(F)cc1Cl	71186264	CQINGKAHOUQIDX-JTQLQIEISA-N	268.719	3.147	30	40	CGEB	
N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1ccco1)c1nc2ccccc2[nH]1	84583238	OEDQHAXEBYHUPH-QJPTWQEYSA-N	291.310	3.136	30	40	CGEB	
C[C@@H](C[C@H](O)c1ccco1)Nc1ccc(F)cc1C#N	95449452	OZRWYQSCKQGBAI-HZMBPMFUSA-N	274.295	3.214	30	40	CGEB	
CCOC(=O)Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2	17020174	BHTZDPAYXHVYJY-OBGWFSINSA-N	282.299	3.462	30	40	CGEB	
C[C@](C#N)(CCc1ccccc1)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	101756312	RHGUNEDPDRSPKE-LSTDLKDCSA-N	294.398	3.230	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)cc1	65779	CKGJOGLOTWCLBZ-CHWSQXEVSA-N	297.358	3.135	30	40	CGEB	
CCOc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1	48038971	WUHCBCJVLASJKF-UHFFFAOYSA-N	297.314	3.477	30	40	CGEB	
C=CCNC(=O)c1ccccc1Nc1ccccc1	12610007	VRWQPYQHEWTZSN-UHFFFAOYSA-N	252.317	3.346	30	40	CGEB	
CC(C)c1nc(C#N)c(N/N=C/c2ccccc2)o1	4276505	DZUSJAUGPJXQLP-CXUHLZMHSA-N	254.293	3.116	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1ccco1)C2=O	5164870	JVVRUGVKUHMVKJ-ZROIWOOFSA-N	256.257	3.295	30	40	CGEB	
CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1	8772680	HFQQRNXBYMJTFS-UHFFFAOYSA-N	286.356	3.074	30	40	CGEB	
O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2cc(O)ccc21	67006292	RBVARNPXGXGQSB-NSIKDUERSA-N	288.686	3.367	30	40	CGEB	
N#Cc1ccc(F)c(CN2CCc3sccc3C2)c1	19425692	LPXSNKDQYTZSLF-UHFFFAOYSA-N	272.348	3.317	30	40	CGEB	
C[C@@H]1CCC[C@@](C#N)(NC(=O)Cc2ccc(F)cc2F)C1	87368270	PRCSAULHPPTWRQ-BDJLRTHQSA-N	292.329	3.096	30	40	CGEB	
C=CCNC(=S)Nc1cc2ccncc2c2ncccc12	408977519	WGLHYRFCAXEXKW-UHFFFAOYSA-N	294.383	3.255	30	40	CGEB	
N#C[C@@H](c1ccccc1)c1ccc(NC(N)=O)cc1Cl	79679108	PPULVNBCBXUYJF-ZDUSSCGKSA-N	285.734	3.486	30	40	CGEB	
C=CCN(c1ccccc1C)S(=O)(=O)c1cccs1	225119686	SAJGXCSXQQIXAN-UHFFFAOYSA-N	293.413	3.438	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1cccc(C)c1	223705522	QDNLWNBXJJWAGE-UHFFFAOYSA-N	282.343	3.427	30	40	CGEB	
N#Cc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cn1	97227432	IJSXECMHKPRACY-UHFFFAOYSA-N	297.333	3.140	30	40	CGEB	
N#Cc1ccc(Cn2cnc(Cl)c2Cl)cc1	160971	BXDCSWQIQMYCSW-UHFFFAOYSA-N	252.104	3.110	30	40	CGEB	
N#C/N=C\Nc1ccc(-c2ccc(/N=C/NC#N)cc2)cc1	4244998	LABSEBQGAOXECH-UHFFFAOYSA-N	288.314	3.005	30	40	CGEB	
Cc1cc(N/N=C/c2ccc(O)cc2O)c2ccccc2n1	5006931	GLIVMCXADCEBOE-VCHYOVAHSA-N	293.326	3.400	30	40	CGEB	
C/C(NC(=O)CCc1ccccc1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C	100745939	UWKYXMTWURYDJA-IQVIHNBBSA-N	297.398	3.254	30	40	CGEB	biogenic
Cc1ccc(N/N=C2\C(=O)N(C)c3ccccc32)cc1Cl	102399415	UNVOBPYTEICQTA-CYVLTUHYSA-N	299.761	3.441	30	40	CGEB	
CC(=O)C1=C(O)C(=O)N(C2CCCCC2)[C@@H]1c1ccccc1	128008	ZVGYNZBWUXZHDI-MRXNPFEDSA-N	299.370	3.304	30	40	CGEB	
N#C[C@@H]1C(=O)NC(c2ccccc2)=C[C@H]1c1ccccc1	358164	ZYDHIVUWAYWSKJ-HOTGVXAUSA-N	274.323	3.081	30	40	CGEB	
CCCCCCCCSc1nc(O)cc(=O)n1CC	102505811	QDCJFYIRGOAPQE-UHFFFAOYSA-N	284.425	3.421	30	40	CGEB	
O=S(=O)(C1CCCCC1)[C@H]1CCCCCC/C1=N\O	6613449	LVDDNFQZVVOOQH-MRPLLJTBSA-N	287.425	3.287	30	40	CGEB	
OC/C=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	100042081	ICPWRRKQWSNHQB-XDSMRRFISA-N	276.098	3.003	30	40	CGEB	
Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1	551494	ZVCRBIIMMNRWKA-UHFFFAOYSA-N	283.331	3.034	30	40	CGEB	
CN(c1oc(-c2cccnc2)nc1C#N)C1CCCCC1	35672264	QQWDALPDIYFYNN-UHFFFAOYSA-N	282.347	3.377	30	40	CGEB	
COc1ccccc1CN/N=C/c1ccccc1C	20762641	MAQGOUPQJAVRGO-GZTJUZNOSA-N	254.333	3.127	30	40	CGEB	
O=C(O)c1ccc(/C=N/Nc2ccc(F)cc2F)cc1	5162072	TTWUQQLVIUQQFT-CAOOACKPSA-N	276.242	3.109	30	40	CGEB	
CC(C)c1nnc(SCCCC#N)n1C1CC1	65588398	JDUWFBQZGTVGRG-UHFFFAOYSA-N	250.371	3.132	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(Br)cc2)CCCC1	7334605	WAVXBANFYBNXDX-UHFFFAOYSA-N	293.164	3.472	30	40	CGEB	
Cn1cccc1/C=N\c1ccc(Cl)c(C(=O)O)c1	409093767	BCZRCWMILLMWTN-NVNXTCNLSA-N	262.696	3.127	30	40	CGEB	
O=C(/C=C/Nc1ccccc1C(=O)O)c1ccc(F)cc1	34847960	KSASBVKITYESNN-MDZDMXLPSA-N	285.274	3.332	30	40	CGEB	
C=C(C)C(=O)OC(F)(F)c1ccc(F)c(F)c1F	71602960	KYOVZNUXIBOBCQ-UHFFFAOYSA-N	266.165	3.273	30	40	CGEB	
CC1(C)OB(c2cc(-c3cccc(F)c3)co2)OC1(C)C	198094112	GWAVJEQFPYHZES-UHFFFAOYSA-N	288.127	3.385	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)CCCOC[C@H]1CO1	1565660564	JDCCJHLGUSMAGP-LURJTMIESA-N	284.171	3.015	30	40	CGEB	
C[C@H]1C/C(=N\N2C(=O)CSC2=S)CC(C)(C)C1	6183626	BIZNYOKAYBNFLJ-AXPYHWFSSA-N	270.423	3.049	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2\CCCc3occc32)cc1	4366299	GUTWHCQEOAYXHE-DTQAZKPQSA-N	271.276	3.340	30	40	CGEB	
CC[C@H](CC#N)NC(=O)c1ccc(SC(F)(F)F)o1	521396302	KLSSSMXTKIFIED-SSDOTTSWSA-N	292.282	3.314	30	40	CGEB	
C=C(Br)CCc1ccc(C(=O)O)cc1	2579571	HNPYDJMYPOYUHR-UHFFFAOYSA-N	255.111	3.226	30	40	CGEB	
CCc1c([C@@H]2C=CC(=O)CC2)ccc2c1CCC(=O)C2	4743087	ZFOJVQKKRHAQLM-GFCCVEGCSA-N	268.356	3.310	30	40	CGEB	
CCOc1ccc(S(=O)(=O)/N=C(\O)CC(C)(C)C)cc1	42247715	QABQLDMYSFXIAI-UHFFFAOYSA-N	299.392	3.167	30	40	CGEB	
COc1ccc(/N=C/c2ccc(OC)c(C(=O)O)c2)cc1	100349762	GVFGGLVLUIGTQV-LICLKQGHSA-N	285.299	3.153	30	40	CGEB	
O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1	36077715	HEHJDGVJIZHQIY-SOFGYWHQSA-N	269.256	3.197	30	40	CGEB	
Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1C	4142549	RZSUREAEKGEBGX-UHFFFAOYSA-N	295.298	3.285	30	40	CGEB	
CC(C)N(CCC#N)C(=O)c1csc(-c2ccco2)n1	65625996	JOBWLDMSFJHICE-UHFFFAOYSA-N	289.360	3.167	30	40	CGEB	
COc1cc(C#N)ccc1OCC(=O)c1ccc(C)s1	7394149	NIGBGCFZGVCRJA-UHFFFAOYSA-N	287.340	3.199	30	40	CGEB	
C=C(C)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1	8209871	PXYWBNWEMXBQLV-UHFFFAOYSA-N	277.305	3.313	30	40	CGEB	
CN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl	89335281	JHXFBDUCRIKWKR-GHMZBOCLSA-N	283.158	3.079	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C#N)[C@@H]2c2ccccc2)cc1	218045667	VGLZIJRZVXYUFJ-YESZJQIVSA-N	297.379	3.075	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2ccc(N3CCOCC3)o2)cc1	409020276	NKSHXIXZIMLUMW-LDADJPATSA-N	298.342	3.069	30	40	CGEB	
C=CCOc1c(C)cc(Br)cc1C#N	225286926	HWUCWYIEGKTIQV-UHFFFAOYSA-N	252.111	3.194	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccc(C)cc2)nc1C#N	256048946	XGWQKIXNNQVMSD-UHFFFAOYSA-N	283.379	3.074	30	40	CGEB	
CC(C)(C)c1csc(CNC(=O)c2ccc(C#N)cc2)n1	69536954	VVCHKOGNXLQMCQ-UHFFFAOYSA-N	299.399	3.242	30	40	CGEB	
Cc1ccc(/N=C/c2cc3c(cc2N)OCO3)cc1	17311734	QRHCDLFYOBJDPA-CAOOACKPSA-N	254.289	3.057	30	40	CGEB	
C=CCC[C@@H]1[N@@](S(=O)(=O)c2ccc(C)cc2)C1(C)C	2049251851	YHBBEILYFKAHKH-GOEBONIOSA-N	279.405	3.113	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)o2)c1	585148328	ZKRCFDLVQOLGLQ-UHFFFAOYSA-N	292.294	3.341	30	40	CGEB	
C#CCCCCCCCCCCC[C@H](O)C[C@H](O)CO	3979023	OHLQBKZXSJYBMK-IRXDYDNUSA-N	284.440	3.015	30	40	CGEB	endogenous,in-man
C=CCn1c(=N)c2nc(-c3ccccc3)oc2n(C)c1=S	102479538	XCJIBFKKURJUMV-UHFFFAOYSA-N	298.371	3.030	30	40	CGEB	
C=CCCC(=O)NC1(c2nc(C)cs2)CCCC1	78673737	KUXNPWMNDNVBQW-UHFFFAOYSA-N	264.394	3.303	30	40	CGEB	
Cc1cc(C)c(C#N)c(Oc2ccc(-c3nnco3)cc2)n1	12595958	VISVUEFOGQBXMN-UHFFFAOYSA-N	292.298	3.412	30	40	CGEB	
N#CCN(C(=O)c1ccc(Cl)cc1Cl)C1CC1	58282851	XJFCIUKTVZDTNT-UHFFFAOYSA-N	269.131	3.122	30	40	CGEB	
Cc1ccc(CCCOC(=O)C[N+]2(C)CCCCC2)cc1	2255756	HHDRXOBOMIXGGC-UHFFFAOYSA-N	290.427	3.101	30	40	CGEB	
N#Cc1ccc(N2CCC(OCc3ccccc3)CC2)nc1	36391521	RLYHYXMLOJWTJT-UHFFFAOYSA-N	293.370	3.139	30	40	CGEB	
CC(C)(C)CC(=O)[C@@H](C#N)/C(O)=N/Cc1ccccc1	48540714	WUUGOMVEYXWEIQ-CYBMUJFWSA-N	272.348	3.288	30	40	CGEB	
C[C@@H](C#N)Sc1nc(/C=C/c2cccs2)n[nH]1	12946581	YBZLPPLPUFKWSO-ZJELKQJVSA-N	262.363	3.041	30	40	CGEB	
C=CCNC(=S)N1CCC(Cc2ccccc2)CC1	13827940	JOWWLIXWCOGMJD-UHFFFAOYSA-N	274.433	3.002	30	40	CGEB	
O=C1COc2ccc(C(=O)/C=C/c3ccccc3F)cc2N1	5335760	JYMSSVVFITTYID-FNORWQNLSA-N	297.285	3.053	30	40	CGEB	
N#CCCSc1nnc(-c2ccccc2F)n1C1CC1	9882273	FLVLPTRQRQANSN-UHFFFAOYSA-N	288.351	3.425	30	40	CGEB	
Cc1ccc(C(=O)n2c(N)c(C#N)c3ccccc32)cc1	28535203	MJMKOEZXKHHNNF-UHFFFAOYSA-N	275.311	3.092	30	40	CGEB	
CCC[C@](C)(OCC)C(=O)Nc1ccc(OC)cc1C#N	225822317	RWFDAHJXRWMOHE-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
C=CCN(C)C(=O)N[C@H](C)c1cnn(-c2ccccc2)c1C	195571305	PQASFHYJWLPCQT-CYBMUJFWSA-N	298.390	3.069	30	40	CGEB	
Cc1ccccc1C[C@@H](C)Nc1ccc(C#N)cn1	49321365	QAQIUYABUBQLSZ-CYBMUJFWSA-N	251.333	3.305	30	40	CGEB	
CC(C)OCc1ccc(CNc2ccc(C#N)cn2)cc1	48356397	WYYSCACMMZHZNE-UHFFFAOYSA-N	281.359	3.490	30	40	CGEB	
Cc1ocnc1CNc1ccc(C(F)(F)F)c(C#N)c1	97379222	QXNBPPSGPLFDTL-UHFFFAOYSA-N	281.237	3.486	30	40	CGEB	
C#Cc1cc(Br)ccc1OC(F)(F)F	604221677	SAFOEQOXSBLIOM-UHFFFAOYSA-N	265.028	3.329	30	40	CGEB	
N#CC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1	5515543	WYJYPVCRJDRHSE-UHFFFAOYSA-N	290.366	3.384	30	40	CGEB	
O=C(OCC(F)(F)F)OC(C(F)(F)F)C(F)(F)F	169795634	ZNVGKMRWNZPXRZ-UHFFFAOYSA-N	294.069	3.195	30	40	CGEB	
C=C(C)Cn1c(CCCCCNC(C)=O)nc2ccccc21	20868238	FCCYADFVDLWBND-UHFFFAOYSA-N	299.418	3.461	30	40	CGEB	
COc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)c(F)c1	32646569	ZOAHWWZSZZRGOT-LCYFTJDESA-N	297.285	3.053	30	40	CGEB	
Cc1ccsc1[C@H]1Nc2ccccc2C(=O)N1O	374649	VMHVKYKHUFJZBI-LBPRGKRZSA-N	260.318	3.012	30	40	CGEB	
N#Cc1ccc(C[C@@H](O)c2ccc(Cl)cc2)cc1	1562872	FNWCFUJZGBWRBT-OAHLLOKOSA-N	257.720	3.488	30	40	CGEB	
O=C1[C@H](c2ccc(Cl)cc2Cl)[C@H]2CC=C[C@@H]2N1O	4962596	BSIAOHWBQSQEDP-ZMLRMANQSA-N	284.142	3.253	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1	22408419	CSKYDRBRFKYYIX-UHFFFAOYSA-N	291.759	3.122	30	40	CGEB	
CCN(Cc1ccccc1)/C(=N/O)c1ccc(OC)cc1	3236744	GXOCOUPKAZKNKI-ISLYRVAYSA-N	284.359	3.353	30	40	CGEB	
Cc1ccc2c(c1)N/C(=C\C(=O)c1ccccc1)C(=O)O2	100105431	OVKBNSPEEQBQCO-UVTDQMKNSA-N	279.295	3.093	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2ccc(Br)cc2)cn1	49151456	OMTGRMRKENRTLK-QPJJXVBHSA-N	291.148	3.079	30	40	CGEB	
Oc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1	4058889	OJKPTUHPOLYREY-CNHKJKLMSA-N	281.237	3.252	30	40	CGEB	
N#Cc1c(F)cccc1N1CCC[C@@H]1c1ccccn1	65590419	VKRPXEJWFVPHKF-MRXNPFEDSA-N	267.307	3.434	30	40	CGEB	
COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)C2CC2)cc1	5382220	DXYXCZMVQSUPJD-VOSWBJTRSA-N	273.332	3.128	30	40	CGEB	
CC/N=C1\S/C(=C/c2c[nH]c3ccccc23)C(=O)N1CC	4558154	HXKRHEKUJNAFKU-ZFCMMHTMSA-N	299.399	3.480	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cccc3cccnc23)c1	8428048	MVLDRLKPNZUCEO-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
CCc1nc(NCC(C)C)c(C#N)c2c1CCCC2	19707204	ASMZPUFLFFEPMZ-UHFFFAOYSA-N	257.381	3.462	30	40	CGEB	
O/N=C\c1ccc2oc(-c3cccc(F)c3)nc2c1	216838059	VZBUBPRWBSCLOP-PXNMLYILSA-N	256.236	3.442	30	40	CGEB	
N#C[C@H](Oc1cncc(Br)c1)c1ccccc1	575440184	AVAFITYVQFVPLW-ZDUSSCGKSA-N	289.132	3.488	30	40	CGEB	
CCC/C(C)=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12	15016286	ZTEFYGAXPUJQLX-VCHYOVAHSA-N	282.351	3.402	30	40	CGEB	
O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12	36047201	YIEQCEHJISSTDA-ALCCZGGFSA-N	298.319	3.456	30	40	CGEB	
COCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2	20573197	LIQRGGVVWZQDKF-UHFFFAOYSA-N	297.358	3.150	30	40	CGEB	
Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1F	102970852	OUQNACXQKOHCMQ-LZYBPNLTSA-N	274.251	3.499	30	40	CGEB	
C/C(=C\C(=O)c1sccc1Br)N(C)C	100914683	AGFSDXMRGHKHQJ-VOTSOKGWSA-N	274.183	3.159	30	40	CGEB	
S=c1[nH]ncn1/N=C/c1c(Cl)cccc1Cl	6057368	VACXXBHLAVIARN-YIXHJXPBSA-N	273.148	3.130	30	40	CGEB	
C=CCNC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1	92760146	MKIGQLDYZWFDAU-DOTOQJQBSA-N	270.376	3.283	30	40	CGEB	
C/N=c1\scc(-c2cccs2)n1/N=C/c1ccco1	15910301	FBPHOZIUWXTOHZ-PYJOTRNSSA-N	289.385	3.284	30	40	CGEB	
N#Cc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1	13926275	OBNXDPXNANQPSS-NVNXTCNLSA-N	292.269	3.042	30	40	CGEB	
COC(=O)/C=C(\C(=O)c1ccccc1)c1ccccc1	1721753	GRMGBKWAIIURQE-QINSGFPZSA-N	266.296	3.126	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)Cc1ccc2ccccc2c1	40357650	RFYAGRIROVIGIT-KRWDZBQOSA-N	266.344	3.191	30	40	CGEB	
COc1ccc(/C=N/c2nc3ccccc3[nH]2)cc1	59596	DDNITXQZCRTCOD-MHWRWJLKSA-N	251.289	3.322	30	40	CGEB	
O=C1CS/C(=N/c2ccccc2)N1CCc1ccccc1	100292785	XUVNRUSUMVJYBS-ISLYRVAYSA-N	296.395	3.492	30	40	CGEB	
C=C(C)CSCc1nc(N)nc(Nc2ccccc2)n1	12528405	PGAFEIMYYMLVSE-UHFFFAOYSA-N	287.392	3.007	30	40	CGEB	
COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1	104069912	YZJSVLVRDFIMHX-GDNBJRDFSA-N	256.261	3.354	30	40	CGEB	
C=CCSc1nc(=O)c2c3c(sc2[nH]1)CC[C@@H](C)C3	2229662	BQOQGZYKKVWNKH-MRVPVSSYSA-N	292.429	3.388	30	40	CGEB	
CC(=O)c1cccc(OCc2ccc(C#N)cc2F)c1	10855882	DCEBXUUWWNXEKU-UHFFFAOYSA-N	269.275	3.479	30	40	CGEB	
N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1	20638094	IZICIDBAFGBQMG-TYNCELHUSA-N	292.342	3.026	30	40	CGEB	
Cc1nnc(S[C@H](C)C#N)n1C1CCCCC1	6582041	SJNFQRBUJWYIJZ-SECBINFHSA-N	250.371	3.096	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	7548322	MNIMSVBEVYEXIK-SNVBAGLBSA-N	290.319	3.102	30	40	CGEB	
Cc1cc(=O)[nH]c(NN=C2CCC(c3ccccc3)CC2)n1	7891594	ROROWSJVGWXSBL-UHFFFAOYSA-N	296.374	3.204	30	40	CGEB	
C#CC[C@H](OC(=O)c1ccc(N(C)CC)cc1)C1CC1	95456284	PTTVVIUFHUPFGN-INIZCTEOSA-N	271.360	3.101	30	40	CGEB	
N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1	534011098	BVFDAXUESDGGQS-UHFFFAOYSA-N	287.322	3.288	30	40	CGEB	
CCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1	72229649	ZNCYWBKHHAMNNO-UHFFFAOYSA-N	276.365	3.453	30	40	CGEB	
CCc1c(Br)cc(C#N)n1Cc1ccco1	225306061	CUDFABYTLPUEGX-UHFFFAOYSA-N	279.137	3.326	30	40	CGEB	
COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1OC	44385291	KCJWBLPTNPESKX-UHFFFAOYSA-N	288.347	3.116	30	40	CGEB	
COc1ccc(/N=C/c2ccc(OC)cc2OC)cc1	283108	KARIHJVYEIBBQT-GZTJUZNOSA-N	271.316	3.463	30	40	CGEB	
Cc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1	6029518	OIOOAZSSJBIVID-UHFFFAOYSA-N	274.364	3.129	30	40	CGEB	
CCCN(CCC#N)C(=O)c1ccc(Cl)cc1	19691474	XWWZVXDKZZRLNH-UHFFFAOYSA-N	250.729	3.106	30	40	CGEB	
O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1	17156837	KTXHLWZQKQDFRF-KHPPLWFESA-N	253.257	3.491	30	40	CGEB	
N#Cc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1	3256214	GXBVRVLHHXKNRJ-UHFFFAOYSA-N	297.335	3.231	30	40	CGEB	
CC[C@H]1CCc2nc3sc(C#N)c(N)c3cc2C1	377255	RWAXGNWGIQLAFR-QMMMGPOBSA-N	257.362	3.265	30	40	CGEB	
C=CCCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@H]1C	76515736	AVLGYZUVGQEUKO-TZMCWYRMSA-N	261.340	3.496	30	40	CGEB	
CN(C)N=C1C=CC(C)(C(Cl)(Cl)Cl)C=C1	1715163	ORTMXEKADIATFN-UHFFFAOYSA-N	267.587	3.407	30	40	CGEB	
N=C(N)NN=C(/C=C\c1ccccc1)/C=C/c1ccccc1	22340251	KGYJXSDKGQMIJO-FQAFYRRTSA-N	290.370	3.252	30	40	CGEB	
CC[C@@H](CC#N)N[C@H](C)CCc1ccc2c(c1)OCO2	54182569	FCGJJXXCPUIFKI-OCCSQVGLSA-N	274.364	3.018	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(Nc2ccccc2F)s1	3469271	TYGJKLCPUVVSJG-ZETCQYMHSA-N	280.353	3.425	30	40	CGEB	
N#CCCN(CCC#N)c1cc(Br)ccc1F	95915592	BWVPXNYOHXNFBO-UHFFFAOYSA-N	296.143	3.222	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2nc3ccccc3[nH]2)cc1	5070791	UZEBVQQSSZGJHG-YBFXNURJSA-N	280.331	3.408	30	40	CGEB	
O=C(CO/N=C/c1ccc(Cl)cc1)Nc1ccccc1	3314421	PTLYWVRXUVEPPI-LICLKQGHSA-N	288.734	3.329	30	40	CGEB	
C=CCN1C[C@H](c2nc3ccccc3n2CC(C)C)CC1=O	5235738	KSGOVRVVIOONMA-CQSZACIVSA-N	297.402	3.194	30	40	CGEB	
N#C[C@@H](c1cccc(Br)c1)N1CCCC1	19934799	NWECANNPNTUNGB-LBPRGKRZSA-N	265.154	3.110	30	40	CGEB	
Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]	20792182	AFIUPYKIMYCNLF-UHFFFAOYSA-N	296.330	3.133	30	40	CGEB	
O=S1O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1	319939	QFXSAPIDISAYKZ-ZIAGYGMSSA-N	260.314	3.095	30	40	CGEB	
C=CCCCCCCCCCC(C(=O)O)C(=O)O	1668614	BFPYGAODWSTTOP-UHFFFAOYSA-N	256.342	3.469	30	40	CGEB	
O=C(O)c1ccc(/C=C2/Cc3ccccc3C2=O)cc1	33658805	ZKHJNABQNGURHC-ZROIWOOFSA-N	264.280	3.207	30	40	CGEB	
CN(Cc1ccc(F)cc1F)C(=O)c1cccc(C#N)c1	22900965	KHDJVKCLSBNLPO-UHFFFAOYSA-N	286.281	3.109	30	40	CGEB	
C=CCN1COc2c(Cl)cc3c(C)cc(=O)oc3c2C1	57140129	GECFMKRQQRUMKO-UHFFFAOYSA-N	291.734	3.093	30	40	CGEB	
C[C@H](Cc1ccccc1)N[C@H](C#N)c1ccccc1	26892708	NFHVTCJKAHYEQN-RHSMWYFYSA-N	250.345	3.472	30	40	CGEB	in-man
N#Cc1ccc(CNC(=O)c2cc(Cl)ccc2F)cc1	36391288	JWVOMGOOVARUPF-UHFFFAOYSA-N	288.709	3.281	30	40	CGEB	
N#Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1	3445513	HUEXQINSMAGNAQ-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
N#Cc1ccc(CNC[C@H]2CCN(c3ccccc3)C2)cc1	48711597	FKENOYDMMWSJDS-GOSISDBHSA-N	291.398	3.174	30	40	CGEB	
Cc1ccccc1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1	71853464	ZCTKUMGHZHOMML-KRWDZBQOSA-N	290.366	3.496	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(OC(F)F)cc2)CCCC1	7334427	PRQBKDUNLHKTKA-UHFFFAOYSA-N	280.274	3.310	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc2snnc2c1	408995511	ARBWDLHBJJIVNI-UHFFFAOYSA-N	290.417	3.062	30	40	CGEB	
COc1ccc2c(c1)CC/C(=C\c1cccnc1)C2=O	17022600	FSURPOBTVZYLSS-NTEUORMPSA-N	265.312	3.303	30	40	CGEB	
N#Cc1ccccc1/C=C/c1ccc([N+](=O)[O-])cn1	95974992	ZJHYTBLDABLJOF-AATRIKPKSA-N	251.245	3.032	30	40	CGEB	
N#CC(F)(F)c1ccc(F)cc1Br	307401682	ANGACYWQFHKZNI-UHFFFAOYSA-N	250.017	3.204	30	40	CGEB	
C=CCn1c2cc(C)sc2c2cnn(C(C)C)c(=O)c21	72334532	GKIWPGSCHQSVRV-UHFFFAOYSA-N	287.388	3.488	30	40	CGEB	
O/N=C/c1nc(-c2ccc(Cl)cc2)nn1-c1ccccc1	32593331	KYSYXCRCMVVBJA-LICLKQGHSA-N	298.733	3.396	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc(C#N)cc2)c1O	44835991	LOLXOKPLZYJIBQ-WOJGMQOQSA-N	266.300	3.413	30	40	CGEB	
Cc1ccc2c(c1)[C@H](NC(=O)N1CCC(C#N)CC1)[C@@H](C)C2	96003561	MKNOZLGQNQOJQM-SUMWQHHRSA-N	297.402	3.174	30	40	CGEB	
N#CCc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	260659333	XSNHXUNUHDWOSX-YDHLFZDLSA-N	285.416	3.228	30	40	CGEB	
Cc1csc(/C(=N\O)c2nc3ccccc3s2)n1	3177318	JHGJTNZMABYPJI-XNTDXEJSSA-N	275.358	3.288	30	40	CGEB	
N#Cc1ccccc1NC(=O)Nc1ccc(F)cc1F	20514457	QJYVCUDPFJLTLU-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
N#Cc1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F	2766500	BJSGDXPJYADLNY-SCZZXKLOSA-N	298.293	3.477	30	40	CGEB	
Cc1cc(CN2CCC[C@H]2[C@@H](C#N)c2ccccc2)on1	76154055	XAYCKQDSXPZMPU-IRXDYDNUSA-N	281.359	3.255	30	40	CGEB	
C=CC1(c2ccc(Br)cc2)OCCCO1	1644406	VDAPBWOWKPTAGF-UHFFFAOYSA-N	269.138	3.225	30	40	CGEB	
CCc1ccc2c(c1)/C(=N\Nc1ccccc1)C(=O)N2	20816103	DNUCCUMVPCZWHE-UHFFFAOYSA-N	265.316	3.017	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1cccs1	96409120	IBEAFUUJZMCFGZ-GXFFZTMASA-N	282.434	3.283	30	40	CGEB	
C=C(C)CS[C@H](C)C(=O)NCc1cccs1	75092344	ZVPKNSMKULELMP-SNVBAGLBSA-N	255.408	3.062	30	40	CGEB	
N#CCSCCCNC1(c2nccs2)CCCC1	89885326	NYXYBHOIVCIRDZ-UHFFFAOYSA-N	281.450	3.149	30	40	CGEB	
C[C@@H](NC(=O)CC#N)c1ccc(Oc2cccnc2)c(F)c1	195567471	RNYVGRZLBDSIKF-LLVKDONJSA-N	299.305	3.104	30	40	CGEB	
Cc1ccc(-n2cccc2C#N)c(Br)c1	144066868	NPJPAXOYEGXLRJ-UHFFFAOYSA-N	261.122	3.420	30	40	CGEB	
N#Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1C#N	578775	WNHHQNGWFXHOSJ-VCHYOVAHSA-N	276.255	3.089	30	40	CGEB	
COc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1	5161474	MXPNMXIYLWOSNT-CXUHLZMHSA-N	299.355	3.457	30	40	CGEB	
N#Cc1ccc(OCCOc2cccc(F)c2)cc1	34651491	CFXVOPJKORAZFU-UHFFFAOYSA-N	257.264	3.155	30	40	CGEB	
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1	1857622995	SMFBODMWKWBFOK-UHFFFAOYSA-N	253.257	3.491	30	40	CGEB	
C=C(C)Cn1c(SCC)nc2ccccc2c1=O	234111	QUKDAEFGIYFMIQ-UHFFFAOYSA-N	260.362	3.085	30	40	CGEB	
COc1ccc(NC(=O)[C@H](C#N)Cc2cccs2)cc1	419753	OXQKBEDSKUIIKM-NSHDSACASA-N	286.356	3.078	30	40	CGEB	
Cc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2O)c1	59518937	IHCRSSVODNBZFD-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
C[C@H](c1ccccn1)N(C)Cc1cc(C#N)cs1	97113638	JLXJQRHYZDFIHL-LLVKDONJSA-N	257.362	3.208	30	40	CGEB	
Cc1ccc(NC(=O)O[C@H]2C[C@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1	100818368	IMYVWONTZRQAIQ-CSLHBSPDSA-N	299.370	3.355	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccc(F)cc1F	48373846	PXVTZDYMYKKJHC-VIFPVBQESA-N	259.259	3.405	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(C)c1	18284226	ZFPOTWCDLNBESM-KNTRCKAVSA-N	292.342	3.186	30	40	CGEB	
N#Cc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1	19797722	TYEDMSPQWJKWNS-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
C=CCNC(=O)c1ccccc1C(=O)c1ccc(C)cc1	32905347	FXVZWSGYWXVIOH-UHFFFAOYSA-N	279.339	3.142	30	40	CGEB	
C=CCc1cc(C(=O)N(C)C2CCCC2)ccc1OC	30865352	BCIBVMAYBIPVDA-UHFFFAOYSA-N	273.376	3.438	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1OCCC(C)(C)OC	225878003	LZQFGMHYZNFUSC-LLVKDONJSA-N	279.384	3.107	30	40	CGEB	
Cc1nc(Oc2ccc(CCC#N)cc2)sc1C(=O)O	40162823	ZLYRPIBMSJVHFV-UHFFFAOYSA-N	288.328	3.398	30	40	CGEB	
C[Si](C)(C)C#Cc1cnn(Cc2ccccc2)c1	225748953	GTDRUWSCLLHGNC-UHFFFAOYSA-N	254.409	3.160	30	40	CGEB	
C[C@@H](C[C@@H](O)c1ccco1)Nc1ccc(F)cc1C#N	95449454	OZRWYQSCKQGBAI-IINYFYTJSA-N	274.295	3.214	30	40	CGEB	
Cc1ccccc1/C=N/OCC(=O)N1[C@H](C)CCC[C@H]1C	60386440	FTZBLBSOMRINCH-GECXBNKPSA-N	288.391	3.135	30	40	CGEB	
O=C(O)C(C(=O)/C=C/c1ccccc1)=C1SCS1	3342807	FARDYZVKTMGOBQ-VOTSOKGWSA-N	278.354	3.003	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ccccc2)cc1[N+](=O)[O-]	4750909	NFAMXXQBELSZBJ-LFIBNONCSA-N	284.319	3.107	30	40	CGEB	
CN(C)c1ccc(N/N=C2/Sc3ccccc3C2=O)cc1	100861358	HVDLLZVYZKJYHB-FBMGVBCBSA-N	297.383	3.467	30	40	CGEB	
O=C(/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	102687105	SQQVXIVKRVKKSK-GDNBJRDFSA-N	269.256	3.377	30	40	CGEB	
C=CCSc1nnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1	103321807	ILQUTFMLIRQMBB-LPEHRKFASA-N	295.433	3.191	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2ccc(O)c(Cl)c2)cn1	49372117	XTOGOYBHBXFUTN-HWKANZROSA-N	276.723	3.158	30	40	CGEB	
O=C(O/N=C1/CCCc2occc21)c1cccs1	6222065	IWXDZAXXHCEPNW-UVTDQMKNSA-N	261.302	3.239	30	40	CGEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1	7380663	XBLOZOMQWBPUFD-AWEZNQCLSA-N	293.370	3.017	30	40	CGEB	
C=C(C)CN(CC)C(=O)N[C@@H]1CCc2c(OC)cccc21	95414442	LIQRMCDNYBRMCQ-OAHLLOKOSA-N	288.391	3.290	30	40	CGEB	
C#Cc1cccc(N(C(=O)c2cccc(C)n2)C(C)C)c1	75127181	FOEHTDLIOWABRB-UHFFFAOYSA-N	278.355	3.427	30	40	CGEB	
O=C1/C(=C/c2ccc(F)cc2)Cc2c1ccc(O)c2O	89780946	HNDZONHRFCFVDU-JXMROGBWSA-N	270.259	3.059	30	40	CGEB	
C[C@@H](CC#N)NC(=O)c1ccc(C2SCCS2)cc1	64333324	LTDHCFZLXZDMHG-JTQLQIEISA-N	292.429	3.197	30	40	CGEB	
N#Cc1cc(F)ccc1NCC1(O)CCCCCC1	87089677	DSXTZURLXYJODA-UHFFFAOYSA-N	262.328	3.195	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2cccc(/C=N\O)c2)c1	8369986	ODEVLJLQZBUYCC-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)Cc2cccs2)c1	420087	XFULQRKZSCXNHK-LBPRGKRZSA-N	270.357	3.378	30	40	CGEB	
COCc1cc(C)nc(Oc2ccccc2)c1C#N	98692	MNTZTRGRWFUXJX-UHFFFAOYSA-N	254.289	3.200	30	40	CGEB	
N#CCOc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O	9053732	ILCFVHWRHSWIPK-SXGWCWSVSA-N	295.269	3.344	30	40	CGEB	
O=C1CCCC2=C1C(c1cccs1)C1=C(CCCC1=O)N2	1006969	JYXAQNVLMYCQQI-UHFFFAOYSA-N	299.395	3.449	30	40	CGEB	
C[C@H](C#N)OC(=O)c1cccnc1Sc1ccccc1	8262765	GXWITWBKLSFALL-LLVKDONJSA-N	284.340	3.302	30	40	CGEB	
CN(CCCNc1ncccc1C#N)c1ccccc1F	54836629	WVDQYRXAQQDTTQ-UHFFFAOYSA-N	284.338	3.031	30	40	CGEB	
Cc1nc(C#N)c(N/N=C\C2=Cc3ccccc3O[C@@H]2C)o1	27562242	UZRDFMRSRGUSQW-PQQLAPNWSA-N	294.314	3.117	30	40	CGEB	
CCCN(CC#N)C(=O)Cc1ccc(Cl)c(Cl)c1	58396483	QDOLEZKPIMCBCO-UHFFFAOYSA-N	285.174	3.298	30	40	CGEB	
Cc1ccc(C[C@@H](C#N)Sc2nncs2)cc1	39976029	OCRWGGCYSMECBE-NSHDSACASA-N	261.375	3.074	30	40	CGEB	
C=CCn1c([C@H](CC(C)C)C[C@H](C)O)n[nH]c1=S	5817359	LEGLSVUVSHFHNC-WDEREUQCSA-N	269.414	3.027	30	40	CGEB	
C=CCNS(=O)(=O)c1ccc(OCCCCC)c(C)c1	36638851	CEVPITSBFGTAFV-UHFFFAOYSA-N	297.420	3.028	30	40	CGEB	
CCCCc1nc(OC)c(C#N)c2c1COC(C)(C)C2	96115827	FIYKRHVVHCIHRF-UHFFFAOYSA-N	274.364	3.156	30	40	CGEB	biogenic
N#CCc1ccc(NC(=S)NC2CCCCC2)cc1	7369104	CONWWGRICNEAPX-UHFFFAOYSA-N	273.405	3.372	30	40	CGEB	
C[C@@H](OC(=O)C(F)(F)F)C1=C(Cl)CC(C)(C)CC1=O	5275997	OZVZJJWWDYRHIX-ZCFIWIBFSA-N	298.688	3.362	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccco1)C2	618037	GBUMTCKNBACGGE-MLGOLLRUSA-N	259.349	3.278	30	40	CGEB	
CCCc1noc([C@H](C)N(C)Cc2cccc(C#N)c2)n1	46518903	CNTJQQKCUSFQGW-LBPRGKRZSA-N	284.363	3.087	30	40	CGEB	
CCO/N=C(\C(=O)Cc1ccccc1)c1ccccc1	1665819	CKAQXXXBPAYXGT-ZCXUNETKSA-N	267.328	3.239	30	40	CGEB	
N#Cc1nccnc1N1CCC(=Cc2ccccc2)CC1	79021809	LDDXCCOQAKXFEU-UHFFFAOYSA-N	276.343	3.032	30	40	CGEB	
N#Cc1ncn(Cc2sc3ccccc3c2Cl)n1	21915150	KJVCXTGJUBBWJL-UHFFFAOYSA-N	274.736	3.066	30	40	CGEB	
C[C@]12CC[C@@H]3[C@H](CC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O	6933005	XZRSOWHXIVVWJN-HTPGKPQGSA-N	274.404	3.489	30	40	CGEB	
C=CCn1cnc(-c2ccccc2Br)c1N	100761257	ROCXXIHTQBTOIC-UHFFFAOYSA-N	278.153	3.081	30	40	CGEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccsc1	58439707	GZTMOQKSKRGQKX-UHFFFAOYSA-N	273.332	3.163	30	40	CGEB	
O=C1/C(=C/c2ccc3c(c2)OCCO3)COc2ccccc21	3323781	FMCKPOPZCGDWJA-UKTHLTGXSA-N	294.306	3.117	30	40	CGEB	
CCOc1ccc(/C=C/c2nc(C#N)c(N(C)C)o2)cc1	8323857	OBCHSULGLSDDRO-JXMROGBWSA-N	283.331	3.181	30	40	CGEB	
CN(Cc1ccccc1F)c1ccc([N+](=O)[O-])cc1C#N	4905090	DWVQGFGSXZWISN-UHFFFAOYSA-N	285.278	3.242	30	40	CGEB	
Cc1cc(NCc2ccco2)nc(N2CCCC2)c1C#N	71280370	BMNVLVGUANJJLP-UHFFFAOYSA-N	282.347	3.067	30	40	CGEB	
CC(C)C[C@@H]1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1	73191141	UKNKMDWJOKFJOS-LXXRFIIISA-N	282.387	3.466	30	40	CGEB	
Oc1ccc(-n2cccc2/C=N/c2cccnc2)cc1	409022145	GHWKONPZDSDTKT-LDADJPATSA-N	263.300	3.329	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccccc2F)cc1	216807464	ORJWYWGBLWITAP-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
COc1ccc(CN/N=C(\C)c2ccc(C)o2)cc1OC	216056429	QRNIHHWWOYCSGT-LDADJPATSA-N	288.347	3.119	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1CCC[C@@H](C)C1	225865777	IVBDJFRPKHHCNE-NEPJUHHUSA-N	260.385	3.149	30	40	CGEB	
COC1CCC(CC/N=C(/O)c2ccc(F)cc2O)CC1	331238558	NFEQSJYAGCMXMR-UHFFFAOYSA-N	295.354	3.431	30	40	CGEB	
CN(C)c1ccc(/C=N/c2sccc2C#N)cc1	255189855	SPKACZMCRHXSHF-MHWRWJLKSA-N	255.346	3.436	30	40	CGEB	
COCCOCCCCNc1cc(Cl)ccc1C#N	72290367	NQVYBMBAXCHTCB-UHFFFAOYSA-N	282.771	3.067	30	40	CGEB	
Cc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1	39972089	YWMDVXWYLXFXBY-YOEHRIQHSA-N	287.407	3.158	30	40	CGEB	
FC(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)F	103532094	QQPKEHBKBRNYPA-UHFFFAOYSA-N	262.046	3.385	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1cc(Cl)ccc1Cl	40357310	LUORUKBOOZUBGI-GFCCVEGCSA-N	271.147	3.415	30	40	CGEB	
C=C1N(CCc2ccccn2)C(=O)OC12CCCCC2	1431873	GXBFSJUZZIHPSI-UHFFFAOYSA-N	272.348	3.293	30	40	CGEB	
COc1cc2cc(C#N)c(Cl)nc2cc1Cl	11985240	HYCCXADHYZMXEV-UHFFFAOYSA-N	253.088	3.422	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1O	2652204	XNGZZMVQLCZITG-UHFFFAOYSA-N	287.702	3.274	30	40	CGEB	
Cc1ncsc1/C(O)=N/c1nnc(C(C)(C)C)s1	33713383	LUHLLQNKVDUNFY-UHFFFAOYSA-N	282.394	3.237	30	40	CGEB	
CC[C@H](C#N)NC(=O)/C=C/c1cccc2ccccc12	58210555	YHEUUFBVJGXTDN-AUECHBEKSA-N	264.328	3.271	30	40	CGEB	
COC(=O)c1ccc(CO/N=C/c2ccccc2OC)cc1	3320847	JTPQYENVKOKNIC-WOJGMQOQSA-N	299.326	3.033	30	40	CGEB	
CC(=O)c1cccc(NC(=O)/C=C/c2ccc(C#N)cc2)c1	9882561	ZJQQZZOHLDAEPH-MDZDMXLPSA-N	290.322	3.413	30	40	CGEB	
COc1ccccc1/C=C/C(=O)Nc1ccc(CC#N)cc1	4672385	SGCJATLHXCIYSV-DHZHZOJOSA-N	292.338	3.413	30	40	CGEB	
CC(C)c1ccc(-c2noc(CN(C)C[C@@H](C)C#N)n2)cc1	71824949	HQRSGQQXBIJCRJ-ZDUSSCGKSA-N	298.390	3.451	30	40	CGEB	
CCCNc1ccc(C#N)cc1NC(=O)C1=CCCCO1	89960217	WROUYMMOLQTPRO-UHFFFAOYSA-N	285.347	3.013	30	40	CGEB	
CCCCSc1nc(N)c(C#N)c(CC(C)C)n1	225893209	VXEFKUVIXWHJPG-UHFFFAOYSA-N	264.398	3.021	30	40	CGEB	
C=CCN(c1ccccc1F)S(=O)(=O)c1ccccc1	224667012	WUXXAWAGHUFVCY-UHFFFAOYSA-N	291.347	3.207	30	40	CGEB	
CC(C)(C)OC(=O)N[C@H]1C[C@@H](B2OC(C)(C)C(C)(C)O2)C1	953095813	WIGXWIIDOSQNBS-PHIMTYICSA-N	297.204	3.136	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@](C)(CC)Cc1ccccc1	5954727	NRQJBGPWJLKSHK-GOEBONIOSA-N	259.349	3.348	30	40	CGEB	
C=CCNC(=O)c1oc(-c2ccc([N+](=O)[O-])cc2)cc1C	11689997	JJLZAPORNZVNLJ-UHFFFAOYSA-N	286.287	3.079	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)o1	12462494	KHEXNGOALSVQCJ-VMPITWQZSA-N	257.245	3.392	30	40	CGEB	
N#CCCSc1nnc(NC2CCCCC2)s1	14134947	XWIQBLOAGVLHMA-UHFFFAOYSA-N	268.411	3.288	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(/C=N\O)cc2)c(C)c1	8369154	BUSUTGAFCFSCAM-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(F)cc2)cc1	5513116	CYYWBXKTNMTUBX-OQLLNIDSSA-N	259.240	3.180	30	40	CGEB	
N#Cc1cccc(NC(=O)c2c(F)cccc2F)c1	150503	OKJXFYZQOREPNW-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
COC(=O)c1ccc(CSc2ccccc2C#N)o1	76023163	XZKAFYJDPPHKLX-UHFFFAOYSA-N	273.313	3.230	30	40	CGEB	
CCOc1ccc(C(=O)/C=C\Nc2ccccn2)cc1	4957213	RIFHYLOVDNMESH-BENRWUELSA-N	268.316	3.289	30	40	CGEB	
COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC	530086	DIFTYWFUHVLWNQ-WOJGMQOQSA-N	295.342	3.244	30	40	CGEB	
O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1ccccc1	6582057	UTXNLUIJZHOTEF-GOSISDBHSA-N	274.343	3.446	30	40	CGEB	
COc1ccc(N/N=C(\C#N)C(=O)c2ccc(C)cc2)cc1	103743980	BCAWJKQIMBIKAP-CAPFRKAQSA-N	293.326	3.178	30	40	CGEB	
COc1cccc(/N=C(\C)C2C(=O)c3ccccc3C2=O)c1	104223524	ZVTRNKIQKVMECI-YBFXNURJSA-N	293.322	3.483	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)CCc1ccsc1	25102365	JBPBIYYGNSZFNS-UHFFFAOYSA-N	284.384	3.211	30	40	CGEB	
O=C1C=C/C(=N\Nc2cccc([N+](=O)[O-])c2)c2ccccc21	110471913	KGXQGCNBDCEVPO-OBGWFSINSA-N	293.282	3.164	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/c2ccccc2)cc1)C(=O)O	59303212	UCEYHQBZDJGTNC-PBSOMRJOSA-N	269.300	3.289	30	40	CGEB	
C/N=C1\S/C(=C/c2cccn2-c2ccccc2)C(=O)N1C	4498544	IJZGGIGWVYUHOO-ONKHVRGJSA-N	297.383	3.009	30	40	CGEB	
COc1ccccc1/N=C/c1cccc(OC)c1O	4589706	JRLFYZOTILIOST-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
N#Cc1cc2cc(Cl)cnc2nc1N1CCCCC1	71788991	XAXJTISLOQAGJI-UHFFFAOYSA-N	272.739	3.145	30	40	CGEB	
N#Cc1cccnc1N[C@H]1CCOC2(CCCCC2)C1	95425702	RKBWYAJCGROQMJ-AWEZNQCLSA-N	271.364	3.247	30	40	CGEB	
CCC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@@H](C)c1ccncc1	95443348	NKMXFDUEYCDCDP-VXGBXAGGSA-N	298.408	3.050	30	40	CGEB	
Cc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N	225891012	VILWZYLPJUNXPF-UHFFFAOYSA-N	290.779	3.185	30	40	CGEB	
CC(C)Cc1c(N)cc(C#N)n1Cc1cccc(F)c1	225854855	HJVDJYQUDSBPLU-UHFFFAOYSA-N	271.339	3.328	30	40	CGEB	
C=C(C)CCSc1nc(=O)cc(O)n1C1CCCC1	252489956	KGBTWRSJVVXIQI-UHFFFAOYSA-N	280.393	3.122	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccc(Cl)c(F)c1	95633363	RQCJQEDJDNBOQK-JTQLQIEISA-N	256.704	3.230	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1ccc(Cl)c(Cl)c1	17820912	NIITWTSIRKFRNW-YWEYNIOJSA-N	256.088	3.310	30	40	CGEB	
COc1cccc2c1OC/C(=C\c1scnc1C)C2=O	78693808	GQLBIRSKSSNNNC-UXBLZVDNSA-N	287.340	3.119	30	40	CGEB	
O=C1Nc2c(Cl)cccc2/C1=C/C(=O)c1ccco1	102471893	DCQFSEZPQBDSJR-CLFYSBASSA-N	273.675	3.151	30	40	CGEB	
CC(NC1CCCCC1)=C1C(=O)CC(C)(C)CC1=O	4638335	PTEPDALBQSUVAM-UHFFFAOYSA-N	263.381	3.141	30	40	CGEB	
COc1ccc([C@@H]2CC(=O)C=C(Cl)C2)cc1OC	22127149	OCYLSWDXPYIONM-JTQLQIEISA-N	266.724	3.273	30	40	CGEB	
CC[C@]1(C)C[C@H](/N=C/c2ccc(OC)cc2)CCO1	100742882	BWYGSTNCTVKTOA-IIFMFPPTSA-N	261.365	3.462	30	40	CGEB	biogenic
COc1cc(CN(C)c2ncccc2C#N)ccc1SC	58209107	CDRHAGJGDLQSOV-UHFFFAOYSA-N	299.399	3.320	30	40	CGEB	
CCCCCCCCCCN1COC[C@@]1(C)CO	104365021	ITFWHGGLQDTRCD-OAHLLOKOSA-N	257.418	3.168	30	40	CGEB	
CC/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(O)cc1	5614154	QYRAAOGILSJYHQ-CPNJWEJPSA-N	280.331	3.495	30	40	CGEB	
COc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	5687661	YYKXXMKEOWTYJK-CMDGGOBGSA-N	297.310	3.232	30	40	CGEB	
CCn1cc(C(=O)/C=C/C=C/c2ccccc2OC)cn1	69386137	AEWAUSPCCKXMRW-GZFKCFCKSA-N	282.343	3.364	30	40	CGEB	
C#CCOC(=O)c1cccc(OCc2ccccc2F)c1	216800019	SPYVXRAPNGFEEJ-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
COC(=O)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1	98087200	QGNXSPCIYAXXFL-MHWRWJLKSA-N	284.271	3.132	30	40	CGEB	
COc1cccc(/C=N/c2nc3ccccc3n2C)c1O	96901873	UHQXCGQLXMEZFI-LICLKQGHSA-N	281.315	3.038	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(F)cc3)O[C@H]2C1	252492404	MLBIHVKLQZTOPT-BBRMVZONSA-N	293.338	3.061	30	40	CGEB	
N#Cc1ccc(CNc2ncnc3cccc(F)c23)cc1	54060212	MBACUBKHDKQRPP-UHFFFAOYSA-N	278.290	3.253	30	40	CGEB	
CC(C)(C)c1nnc(/N=C(\O)c2sccc2C#N)s1	52032253	WYKULDKXXHPOQT-UHFFFAOYSA-N	292.389	3.405	30	40	CGEB	
C=CCOc1c(Cl)cc(CNCC)cc1OC	8227168	UVZBRPNLPYYLFC-UHFFFAOYSA-N	255.745	3.023	30	40	CGEB	
COc1cccc(/N=C2\C(=O)N3CCCc4cccc2c43)c1	101373034	OYHCPDZZUPPFEQ-MNDPQUGUSA-N	292.338	3.109	30	40	CGEB	
CCCN1C(=O)CS/C1=N/c1ccc(OCC)cc1	100259284	DHCKMBZNRGHUQO-CCEZHUSRSA-N	278.377	3.058	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)c(F)c1	15695809	DQLUABBMCURSLP-SNVBAGLBSA-N	286.281	3.327	30	40	CGEB	
N#Cc1csc(CNc2ccn(Cc3ccccc3)n2)c1	89841058	RVXGLCQYIQBFOR-UHFFFAOYSA-N	294.383	3.477	30	40	CGEB	
N#Cc1ccc(NC(=O)CCc2ccc(F)c(F)c2)cc1	31873638	ROYCWVUYBRZDQF-UHFFFAOYSA-N	286.281	3.408	30	40	CGEB	
CC(C)Oc1c(N)cc(C#N)n1Cc1ccccc1Cl	225874982	WAVWDBKTKMKWIK-UHFFFAOYSA-N	289.766	3.431	30	40	CGEB	
N#Cc1ccc(COc2ccc(Br)nc2)cc1	96303309	YVMCGQRISXYHFU-UHFFFAOYSA-N	289.132	3.295	30	40	CGEB	
Cn1c(=O)sc2cc(/C=C/c3ccncc3C#N)ccc21	390834556	CUXADBZOTDXVGM-DUXPYHPUSA-N	293.351	3.037	30	40	CGEB	
N/C(=N\c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	8378447	OVONPFNPJSORFP-UHFFFAOYSA-N	275.695	3.285	30	40	CGEB	
C/C(=N\N=C(\S)NC1CCCCC1)c1ccc(O)cc1	13597852	HPRZNWMFHCKVQA-GZTJUZNOSA-N	291.420	3.324	30	40	CGEB	
N#Cc1cc([C@H]2CCCCN2)ccc1C(F)(F)F	1888864042	YRTHHNOYIINHHM-GFCCVEGCSA-N	254.255	3.392	30	40	CGEB	
C=C1C[C@@H](CCCCCC[C@@H]2CC(=C)C(=O)O2)OC1=O	1740922	DPTGZWIAMCIVOZ-ZIAGYGMSSA-N	278.348	3.070	30	40	CGEB	
N#Cc1cccc(NC(=S)Nc2ccccc2)c1	46424	ZIQOMZBRUAMWTJ-UHFFFAOYSA-N	253.330	3.367	30	40	CGEB	
CC[C@@]1(c2ccccc2)O[C@H]1C(=O)OCCC(C)C	1734128	MBNXRLPMYDAYFQ-HOCLYGCPSA-N	262.349	3.280	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	100807480	VOMKKZGQKCDFIH-OVCLIPMQSA-N	270.244	3.074	30	40	CGEB	
CCCCCCCCS(=O)(=O)Nc1ccccn1	100930247	NVZLGSQYIWTYOE-UHFFFAOYSA-N	270.398	3.184	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	107158185	ARHAZXDIYJQVNO-JURCDPSOSA-N	281.359	3.033	30	40	CGEB	
C#Cc1cccc(N(CC)C(=O)c2cccc(C#N)c2)c1	69512335	KERDEJQKRRISRR-UHFFFAOYSA-N	274.323	3.206	30	40	CGEB	
Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1C	408593024	ODOGVXOHWCTUKG-CXUHLZMHSA-N	287.319	3.101	30	40	CGEB	
COC(=O)CCc1ccc(C#C[Si](C)(C)C)cc1	197979518	KQULSZAOIPIPGZ-UHFFFAOYSA-N	260.409	3.021	30	40	CGEB	
CC[C@H](C/N=C(/O)N1CCCCO1)Oc1ccccc1C	328719365	VNDHNJAIZAPQCY-CQSZACIVSA-N	292.379	3.094	30	40	CGEB	
Cc1ccccc1/C=N/OCC(=O)N1[C@@H](C)CCC[C@@H]1C	60386439	FTZBLBSOMRINCH-GWZPGNJDSA-N	288.391	3.135	30	40	CGEB	
CCCCCCC/C=C\[C@@H](O)C#CC#C[C@@H](O)CC	142444979	CGMZKZLQZWZKJO-OQDIJTRPSA-N	262.393	3.042	30	40	CGEB	biogenic,in-vitro
N#CCOc1ccc(NC(=O)CCc2ccsc2)cc1	21901110	AFITZGNRWCMYOW-UHFFFAOYSA-N	286.356	3.222	30	40	CGEB	
C=C1CCC(NC(=O)c2cc(F)c(F)c(OC)c2F)CC1	618257194	RDQKWGUZIFGPOQ-UHFFFAOYSA-N	299.292	3.341	30	40	CGEB	
CC[C@@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1	40104339	UUZLUYQESDQRFF-MRVPVSSYSA-N	251.717	3.132	30	40	CGEB	
CO[C@]1(C)C(C)(C)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340828	BYTUCXKFCVJQJG-UKRRQHHQSA-N	299.330	3.157	30	40	CGEB	
Cc1cc(C)cc(C(=O)N(CCC#N)[C@H](C)C2CC2)c1	69529167	KENBOQBDPIAXJI-CQSZACIVSA-N	270.376	3.458	30	40	CGEB	
CN(C)[C@@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1	78617724	LAECMBREBPHUMR-CYBMUJFWSA-N	297.324	3.107	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1	1514789	WFRKPLTWBNCXCD-UHFFFAOYSA-N	283.356	3.146	30	40	CGEB	
N#Cc1cccc(C(=O)NC[C@@H]2CCCc3ccccc32)c1	12914786	HZEARCKLUIIGEB-KRWDZBQOSA-N	290.366	3.408	30	40	CGEB	
C=CCN(CC=C)C(=O)[C@H](CC)Oc1ccccc1	6048842	UXHZEPNTKPDSAN-HNNXBMFYSA-N	259.349	3.045	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)cc1	5128596	VMJHBOUABWMAMF-LREOWRDNSA-N	284.286	3.493	30	40	CGEB	
Cc1ccc(F)c(C(=O)N(CC#N)c2ccccc2)c1	89611889	IWPRBJBQIXYFRB-UHFFFAOYSA-N	268.291	3.305	30	40	CGEB	
N#Cc1c(F)cccc1C(=O)COCc1ccccc1	310009233	JLLHSJUCPNEPOJ-UHFFFAOYSA-N	269.275	3.097	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2c(Cl)cccc21	46085009	LXZSBMLRIYCNCR-QINSGFPZSA-N	266.728	3.055	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C=C[C@@H](C3)[C@@H]21	253371222	ANBLQHJFKCGVBK-SHXIOTAHSA-N	256.389	3.245	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C(\Cl)c2ccccn2)cc1	17124607	VYSPKOLZBHSTGN-QINSGFPZSA-N	261.668	3.307	30	40	CGEB	
CCOC(=O)O/N=C(\C(=O)c1ccccc1)c1ccccc1	2166391	OCLNYWSLIPQUJX-SDXDJHTJSA-N	297.310	3.447	30	40	CGEB	
N#CC1(C#N)[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1	9328160	YBRVFKCQAJJXSR-JKSUJKDBSA-N	290.297	3.456	30	40	CGEB	
COc1ccccc1[C@@H](CC#N)c1ccc2c(c1)OCO2	169016	GIHGETKYNSTIDS-ZDUSSCGKSA-N	281.311	3.469	30	40	CGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1	8549995	CFQBPUCRXYUCSE-UHFFFAOYSA-N	294.354	3.163	30	40	CGEB	
C=CCOc1ccc(CNCCCOCC)cc1OCC	6536826	BQAJGWBDKHYXOY-UHFFFAOYSA-N	293.407	3.166	30	40	CGEB	
CCc1ccc(NC(=O)CS/C(C(C)=O)=C(\C)O)cc1	101159634	JSNXZTIDXMODOX-XNTDXEJSSA-N	293.388	3.299	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1	8205597	AWLFWFJITNLGMQ-IZZDOVSWSA-N	291.306	3.241	30	40	CGEB	
CC(C)(C)CCN1CCN([C@H](C#N)c2ccccc2)CC1	97013814	YFTQNSNGRVMQPO-QGZVFWFLSA-N	285.435	3.305	30	40	CGEB	
N#Cc1ccccc1OCc1cn2ccccc2c1C#N	32871669	ROYNTZANDVIEQF-UHFFFAOYSA-N	273.295	3.262	30	40	CGEB	
N#Cc1cc(Cl)c(OCc2ccccc2)cc1O	72226011	PLHMIRBVOYMRPG-UHFFFAOYSA-N	259.692	3.496	30	40	CGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	77286628	SWNFRSGMYREPFG-XGXHKTLJSA-N	296.410	3.269	30	40	CGEB	in-vitro
Cc1cc2occ(C(=O)N[C@]3(C#N)CC3(C)C)c2cc1C	517065968	MEAMSTMNJKJXNG-KRWDZBQOSA-N	282.343	3.472	30	40	CGEB	
Clc1cnc(N/N=C/c2ccco2)c(Cl)c1	5864919	XURKYDOASRLXEE-MKMNVTDBSA-N	256.092	3.427	30	40	CGEB	
N#C[C@H](C(=O)C(F)(F)F)c1ccc(Br)cc1	36930692	QDPGFJNPGSEFBX-QMMMGPOBSA-N	292.054	3.188	30	40	CGEB	
O=C(/C=C\c1ccc(OC[C@H]2CO2)cc1)c1ccccc1	4701530	PQPTYTNIRCXCAV-NLZINVLXSA-N	280.323	3.360	30	40	CGEB	
C=C[C@H](O)C#CC#CC[C@@H]1O[C@@H]1CCCCCCC	100777317	GVLDSGIQZAFIAN-BBWFWOEESA-N	260.377	3.058	30	40	CGEB	endogenous,in-man
C#CCN1C(=O)/C(=N/c2ccc(F)cc2F)c2ccccc21	100411499	INCACWAFLAJJMC-CAPFRKAQSA-N	296.276	3.065	30	40	CGEB	
N#Cc1cccc(CNc2ccc3c(c2)CCC(=O)N3)c1	37124046	HZUOBJYTNGJMHX-UHFFFAOYSA-N	277.327	3.055	30	40	CGEB	
COc1ccccc1/C=N/OC(=O)Nc1ccccc1F	6849013	BJIIJWMFAASWHF-LICLKQGHSA-N	288.278	3.417	30	40	CGEB	
N#Cc1ccc(F)c(CN(CC(F)(F)F)C2CC2)c1	42764878	DIOARFQZDTVJHD-UHFFFAOYSA-N	272.245	3.224	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1	1738652	BNIZLSQZHMETFW-UHFFFAOYSA-N	285.738	3.067	30	40	CGEB	
C=CCNC(=O)CSc1cc(C)c2cccc(C)c2n1	3381824	JVMYLJHTNZWFKU-UHFFFAOYSA-N	286.400	3.246	30	40	CGEB	
CO/N=C/Cc1c(C#N)sc(C#N)c1-c1ccccc1	5353954	NXJULUPOCQKDFK-QGMBQPNBSA-N	281.340	3.333	30	40	CGEB	
N#CCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1	6506057	YHEDDFRZVINVOX-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
Cc1cccc(N(CCC#N)C(=O)Cc2cccnc2)c1C	72287483	MCGFOBLHPXEGPB-UHFFFAOYSA-N	293.370	3.188	30	40	CGEB	
N#Cc1cc(Br)c(F)cc1Br	98213425	KSJPHKSCOBGZQL-UHFFFAOYSA-N	278.906	3.222	30	40	CGEB	in-vitro
C=CCn1nnc(NCc2ccc(-c3ccccc3)cc2)n1	32617065	XKKZTQJXQPWBFV-UHFFFAOYSA-N	291.358	3.138	30	40	CGEB	
C#Cc1cccc(NC(=O)N2CCC[C@@H](CC)C2)c1	43981767	JGKBDNRYJBDXNK-CQSZACIVSA-N	256.349	3.322	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(NCCc2cnccn2)c1	390834085	RPSBTKZFNRIIFU-UHFFFAOYSA-N	292.264	3.022	30	40	CGEB	
N#CCC(=O)c1cc(Cl)cc(Br)c1	98210940	JSPYWJRAAOYUSZ-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccccc1	5070666	ZFLRKIYBKAPAAQ-WOJGMQOQSA-N	250.305	3.399	30	40	CGEB	
N#Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])cc1	7005386	PERCRMAJIQQWEG-UHFFFAOYSA-N	272.235	3.185	30	40	CGEB	
C=C1CN=C(N(C(C)=O)c2cccc(Cl)c2)S1	128206	MNRAJHLSHYXGNE-UHFFFAOYSA-N	266.753	3.309	30	40	CGEB	
C=C(C)CSc1nnc(Cc2csc(C)n2)o1	41293659	UBFXIQQTBIJBCJ-UHFFFAOYSA-N	267.379	3.094	30	40	CGEB	
Cc1ccc(/N=C2\C(=O)Nc3c(C)cccc32)cc1	6533813	LILYYYSAGRRUOV-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@@H]1Cc1ccccc1[C@H]2c1ccccc1	103014811	QNBAWRLRUSCAMO-NSISKUIASA-N	288.346	3.315	30	40	CGEB	
N#Cc1cc(N2CC[C@@]3(CCOC3)C2)ccc1C(F)(F)F	97145089	NXFLPVFPNNRVND-CQSZACIVSA-N	296.292	3.194	30	40	CGEB	
N#Cc1ccccc1CN1CCC[C@@H](C(F)(F)F)C1	58888870	RODPVMGGSLPANM-CYBMUJFWSA-N	268.282	3.333	30	40	CGEB	
Cc1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)n1	13002630	VKMATCYTAQOZIR-UHFFFAOYSA-N	271.707	3.167	30	40	CGEB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)C/C2=N\O	13732813	YEOQBMPIBWLDJL-ZSPVLXODSA-N	283.327	3.418	30	40	CGEB	
C#CCn1c(COc2cccc(OC)c2)nc2ccccc21	4385628	WFFVSLQTVUQCMP-UHFFFAOYSA-N	292.338	3.257	30	40	CGEB	
CCCC/N=C1/SCC(c2ccc(OC)cc2)=NN1C	5862680	ISOBOBISOYWMTM-FOCLMDBBSA-N	291.420	3.234	30	40	CGEB	
S=C(N/N=C/[C@@H]1CC=CCC1)NC1CCCCC1	7013693	GMZXRFAQHCDWKS-PKVLTRFUSA-N	265.426	3.125	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccsc2)C(=O)N1CC	408856906	MBQQTJVCQQJHLR-IUDDKACKSA-N	266.391	3.060	30	40	CGEB	
CN(Cc1ccccc1Cl)c1cnccc1C#N	89363586	XSNRLTLGKHCKJT-UHFFFAOYSA-N	257.724	3.243	30	40	CGEB	
CC/N=C1/S/C(=C/c2cccc(F)c2)C(=O)N1CC	210152764	WHSXBEYJEIGTGL-KDKDSYKCSA-N	278.352	3.138	30	40	CGEB	
N#Cc1ccc(N[C@H](CCO)c2ccccc2)c(F)c1	77238255	JIIFDRLNBRFNCQ-OAHLLOKOSA-N	270.307	3.233	30	40	CGEB	
CC1(C)OB(c2ccnc(-c3cccc(F)c3)c2)OC1(C)C	198088657	UQOUANLGYSOGCK-UHFFFAOYSA-N	299.154	3.187	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631925	QYMIFXMURDXJMY-SUMWQHHRSA-N	276.376	3.243	30	40	CGEB	
Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1Cl	642814514	KDNDUYADYSXEJB-UHFFFAOYSA-N	270.540	3.087	30	40	CGEB	
Cc1c(Cl)ccc(B2OC(C)(C)C(C)(C)O2)c1C	642814298	DFVMKWDRRRRQQQ-UHFFFAOYSA-N	266.577	3.256	30	40	CGEB	
C[C@@H](c1cccnc1)N(C)Cc1cccc(C#N)c1	58305381	RJAWWALQJBURIR-ZDUSSCGKSA-N	251.333	3.146	30	40	CGEB	
CC(=O)Nc1cccc(C(=O)/C=C/c2cccc(O)c2)c1	7744014	BIMZVGGRDQBPPG-CMDGGOBGSA-N	281.311	3.247	30	40	CGEB	
C/C(=N\N(C)C(=S)Nc1ccccc1)c1ccccn1	5389745	YTPOFOXZXJCNCU-LDADJPATSA-N	284.388	3.134	30	40	CGEB	
Cc1cc(C=O)c(O)c(/C=N/c2nc3ccccc3n2C)c1	102297199	CQPZYDDGBLNCLH-GIJQJNRQSA-N	293.326	3.150	30	40	CGEB	
N#CCCC[S@@](=O)Cc1cccc2ccccc12	97164041	XUXFQJHCIVIOTE-SFHVURJKSA-N	257.358	3.392	30	40	CGEB	
CC(C)=NOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1438821	AVALCSOWLUWAPY-UHFFFAOYSA-N	262.187	3.388	30	40	CGEB	
C=CCO[C@@H](C)C(=O)Nc1nc2c(s1)CCCCCC2	49289505	ACIJFFADVWRHBA-NSHDSACASA-N	294.420	3.332	30	40	CGEB	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(C)C)cc1	20503761	KOHUHINVXKURAU-YSIASYRMSA-N	296.458	3.243	30	40	CGEB	biogenic,in-vitro
CC1CCC(=NNC(=S)NCc2ccccc2)CC1	5119845	GTPDGTAUNIIPBI-UHFFFAOYSA-N	275.421	3.217	30	40	CGEB	
N#CCc1ccc(OC(=O)c2ccc(F)cc2F)cc1	7689685	CRTMUYACPXHADF-UHFFFAOYSA-N	273.238	3.250	30	40	CGEB	
Cc1c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(C#N)n1C	7740491	HGQXBOIZKLHSPR-VOTSOKGWSA-N	295.298	3.010	30	40	CGEB	
Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CC1CCC1	218783433	ITUXHZTXUQIHNB-ZDUSSCGKSA-N	254.333	3.139	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@H](C)Sc2ccccn2)n1	96461100	FGPUPKVYQZXNEC-VIFPVBQESA-N	291.380	3.092	30	40	CGEB	
COc1ccc(/C=C\B2OC(C)(C)C(C)(C)O2)cc1	199444794	VXSHTICWQKLRMP-KHPPLWFESA-N	260.142	3.340	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)c(O)c1	5181402	VZZSETBKCYRDTI-KXFIGUGUSA-N	298.294	3.026	30	40	CGEB	
N#CC1(NC(=O)c2ccccc2F)CCCCCC1	12357034	ASKWZHHUORTCSK-UHFFFAOYSA-N	260.312	3.172	30	40	CGEB	
CCN(C(=O)c1cccc(C#N)c1)C1CCCCC1	19511307	BUZLEMUQQJBVAT-UHFFFAOYSA-N	256.349	3.353	30	40	CGEB	
C=CCCC(=O)NCCCc1cc2ccccc2o1	618255779	IWKCMVJTIFRMNJ-UHFFFAOYSA-N	257.333	3.448	30	40	CGEB	
N#Cc1cc(-c2ccccc2)nc(N2CCCCCC2)n1	76028	ZNRZCXBBPHLSMR-UHFFFAOYSA-N	278.359	3.396	30	40	CGEB	
CCOc1cc(NC(=O)N(CC)C[C@@H](C)C#N)ccc1C	78546283	OTMYPKFYNWJVMS-LBPRGKRZSA-N	289.379	3.407	30	40	CGEB	
COc1cccc(C(=O)/C=C\Nc2ccc3c(c2)OCO3)c1	4957212	UXZZGWQPLTVTDR-FPLPWBNLSA-N	297.310	3.232	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/NCc2ccccc2Cl)cc1	8811496	MQHIKQDKXMDXAM-CXUHLZMHSA-N	289.722	3.372	30	40	CGEB	
CCc1ccc(N/N=C(/C#N)c2nc3ccccc3[nH]2)cc1	51075429	YYLGGBBKNAQGIO-JWGURIENSA-N	289.342	3.465	30	40	CGEB	
Cc1ccccc1[C@@H]1CCN(C(=O)c2cccc(C#N)c2)C1	69515925	RGSQFHVFJNCNCC-QGZVFWFLSA-N	290.366	3.496	30	40	CGEB	
CN(CC#N)Cc1ccc(Cl)cc1Br	71905280	GIIYVECNKABOSM-UHFFFAOYSA-N	273.561	3.058	30	40	CGEB	
CCCCN(C)C(=O)CSc1cccc(F)c1C#N	95943150	WSXSRGNZIJFLJN-UHFFFAOYSA-N	280.368	3.048	30	40	CGEB	
C=CCN1C=CC=C/C1=C/C=C1C=CC(=NC(C)=O)C=C1	409415920	BBIUZTIRLBFWSF-GWLDSBFCSA-N	278.355	3.482	30	40	CGEB	
Cc1c(-c2ccccc2)nc(SCCCC#N)[nH]c1=O	97141238	NMTFTJBCHDWIHF-UHFFFAOYSA-N	285.372	3.141	30	40	CGEB	
O=S(=O)(Cc1ccccc1)/N=C/c1ccc(Cl)cc1	18100636	RKAXLJIIVJZDEH-MHWRWJLKSA-N	293.775	3.289	30	40	CGEB	
CC1(C)OB(c2ccc(C3(C#N)CCCC3)cc2)OC1(C)C	205114214	INGLRXRFANMSGP-UHFFFAOYSA-N	297.207	3.321	30	40	CGEB	
N#CCN(C(=O)CSC1CCCC1)c1ccccc1	40456859	SHXDJCDSQQFNHL-UHFFFAOYSA-N	274.389	3.219	30	40	CGEB	
CCCN(CCC)C(=O)Cn1cc(C#N)c2ccccc21	51319037	CEAUBENBZRZRDD-UHFFFAOYSA-N	283.375	3.162	30	40	CGEB	
CCCCCCCCCC[C@H](C(=O)O)P(=O)(O)O	2573128	XIGJVQBAZPKPHM-LLVKDONJSA-N	280.301	3.148	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccccc2C(=O)O)cc1	3185173	POYMPTXRBMLDIL-GZTJUZNOSA-N	268.316	3.201	30	40	CGEB	
Cc1c(CNc2cc(C#N)ccc2C(F)(F)F)cnn1C	97163643	GNLPACPKYZUMSQ-UHFFFAOYSA-N	294.280	3.231	30	40	CGEB	
N#CCOc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1	24689605	VMFSNPKTMDSJQF-UHFFFAOYSA-N	292.298	3.105	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc(F)cc2F)cc1	3312173	ORPDVAGWIZWFMM-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCC3)cc1	5108479	VAUAGZURBQJNHH-UHFFFAOYSA-N	277.323	3.309	30	40	CGEB	
N#CCc1ccc(OCCSc2nccn2C2CC2)cc1	71899332	ADUIVMLYYIZZRC-UHFFFAOYSA-N	299.399	3.455	30	40	CGEB	
C=CCN(C(=O)c1cccnc1SC)C1CCCC1	96998907	FJALVOBAIZMOHL-UHFFFAOYSA-N	276.405	3.374	30	40	CGEB	
Fc1c(F)c(F)c(N/N=C\c2cccnc2)c(F)c1F	30902159	MSVLZDYFIDJWJB-IPKBDRFQSA-N	287.191	3.223	30	40	CGEB	
CCN(CC)c1c(N)cc(C#N)n1Cc1cccc(C)c1	225864142	ZIWFCEWEDDFQEE-UHFFFAOYSA-N	282.391	3.145	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)co1	195112665	IPBWOGAVIMTKDS-LLVKDONJSA-N	288.372	3.124	30	40	CGEB	
Cc1ccc(NC=C2C(=O)CCCC2=O)cc1Cl	226756929	DTCBJRSJPAVPTK-UHFFFAOYSA-N	263.724	3.266	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(C(=O)c1cccc(C)c1)C2	96214720	OOHNUKXEVMJVNJ-LJQANCHMSA-N	298.430	3.252	30	40	CGEB	
C=CCC[C@@H](CC)NC1C[C@@H]2CCC[C@H](C1)N2C	96478650	AXZHRQHCDXGCSK-WZYMTQMTSA-N	250.430	3.336	30	40	CGEB	
Cc1cccc(-n2nc(C#N)c(N3CCCCCC3)n2)c1C	256046551	GOONGDXFGAYIDK-UHFFFAOYSA-N	295.390	3.136	30	40	CGEB	
Cn1c(C[C@H](CC#N)C(F)(F)F)nc2ccccc21	575425667	WBHUANIZZXFTPX-VIFPVBQESA-N	267.254	3.208	30	40	CGEB	
CCSc1cc(C(=O)N(CC#N)C2CCCC2)ccn1	78208219	PVYBCPPPSRMLRN-UHFFFAOYSA-N	289.404	3.102	30	40	CGEB	
CC(=O)C1=C(NC(=O)/C=C/c2ccccc2)C[C@@H]2[C@H]1C2(C)C	519236	DHVFSNAUKKTGJC-YTOTVDJJSA-N	295.382	3.335	30	40	CGEB	biogenic
C=CCNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1	28227792	SIBDNGNTMBIURY-UHFFFAOYSA-N	297.354	3.263	30	40	CGEB	
C=CCNc1nnc(SCc2csc(C)n2)s1	5784234	ZUPPDULOOZDZJW-UHFFFAOYSA-N	284.435	3.193	30	40	CGEB	
CCOc1ncccc1CNc1ccc(Cl)c(C#N)n1	67349430	CHHPTADGMUPFFS-UHFFFAOYSA-N	288.738	3.012	30	40	CGEB	
COc1cc(/C=N/O)cc(Cl)c1OCC(C)C	72209146	CGAAXGIRVTUCOG-MKMNVTDBSA-N	257.717	3.192	30	40	CGEB	
C[C@@H](Sc1nccn2ccnc12)c1ccc(C#N)cc1	193593215	AIUGQQWJZFSFFR-LLVKDONJSA-N	280.356	3.454	30	40	CGEB	
Cc1[nH]c2ccccc2c1/C=N/c1ccc(C(N)=O)cc1	47179	QANDGCQQSJUULU-VXLYETTFSA-N	277.327	3.326	30	40	CGEB	
O/N=C\c1ccc2c(Br)cccc2c1	13404337	UTDWXMSDBZEPPF-QPEQYQDCSA-N	250.095	3.410	30	40	CGEB	
CC(=O)N(O)c1ccc2c(c1)Cc1cc(F)ccc1-2	1678213	UAUQZGBNJDVZJI-UHFFFAOYSA-N	257.264	3.139	30	40	CGEB	
CC[C@@H](C)n1c(N)c(C#N)c2nc3ccccc3nc21	390238	AYOXTXAYTRGWES-SECBINFHSA-N	265.320	3.009	30	40	CGEB	
CCc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1	2646482	JEKSVILNHKBGDY-UHFFFAOYSA-N	279.343	3.171	30	40	CGEB	
CC1=CC(=NC(=O)c2cccc(C)c2)C=C(C)C1=O	3078565	BTWQWKWBMWPXSS-UHFFFAOYSA-N	253.301	3.052	30	40	CGEB	
Cc1ccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)cc1	108241747	DIISWZZFTKEKGB-RCCKNPSSSA-N	275.315	3.211	30	40	CGEB	
CCn1ncc(C(=O)/C=C/Nc2ccc(C(C)=O)cc2)c1C	101605283	XEODJUGWEPMHKG-MDZDMXLPSA-N	297.358	3.223	30	40	CGEB	
O=C(OCCCC(F)(F)C(F)(F)F)C(F)(F)F	103542412	YKJVKASZDXWHFD-UHFFFAOYSA-N	274.107	3.070	30	40	CGEB	
N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)O	22864917	WPABPUJFUQVHPG-UHFFFAOYSA-N	284.340	3.187	30	40	CGEB	
Oc1ccccc1/C=N\CCC/N=C/c1ccccc1O	100007109	KLDZYURQCUYZBL-MGYAYREDSA-N	282.343	3.026	30	40	CGEB	
N#Cc1ccc(COc2ccc(-c3nnco3)cc2)c(F)c1	11384924	QNIACTUAPLLWMO-UHFFFAOYSA-N	295.273	3.326	30	40	CGEB	
CC(C)C1=CC2=C(CC(C)(C)CC2=O)O[C@H]1N(C)C	19336471	NDHVHVZCFJFECW-OAHLLOKOSA-N	263.381	3.130	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(C)/C(=N/O)CCCC[C@H]12	218905165	PMAOQWNCNJSECI-XZQGJZOMSA-N	282.384	3.406	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@@H](c3ccsc3)C2)cc1	675008170	FWHBEWWSFBSQDK-CQSZACIVSA-N	282.368	3.249	30	40	CGEB	
C=CCNC(=O)Nc1c(F)cc(F)cc1Br	195579257	STDJFHNRPHYUFZ-UHFFFAOYSA-N	291.095	3.035	30	40	CGEB	
N#Cc1cc(F)ccc1CSC1CCOCC1	96484858	NDURCDJYFRWIHW-UHFFFAOYSA-N	251.326	3.110	30	40	CGEB	
COc1c(Br)cc(C#N)c2ccccc12	96524033	JUQCYJZWNHVNAJ-UHFFFAOYSA-N	262.106	3.483	30	40	CGEB	
CCOC(=O)c1ccc(/C=N/c2ccc(O)cc2)cc1	16687798	YPUVISMASWAARH-GZTJUZNOSA-N	269.300	3.320	30	40	CGEB	
CC(C)C[C@@H](CN(C)C)C(=O)/C=C/c1ccccc1	1609890	JJRXVKWWTTYBNO-OFAQMXQXSA-N	259.393	3.493	30	40	CGEB	
C/N=C(S)/N=C(\Nc1ccccc1)c1ccccc1	18083896	WFGOBTIVDQXNOU-UHFFFAOYSA-N	269.373	3.461	30	40	CGEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])O2	100796936	NVQZCTRBTYDZTK-GXTWGEPZSA-N	293.706	3.064	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccccc2O)c(OC)c1	4887085	ORIBPRISLKRPRQ-NTMALXAHSA-N	284.311	3.306	30	40	CGEB	
O=C(c1ccc(OC(F)(F)F)c(F)c1)C(F)(F)F	100797737	SPSUJMUYTFIBSD-UHFFFAOYSA-N	276.107	3.469	30	40	CGEB	
CC/N=C1/S/C(=C/c2c[nH]c3ccccc23)C(=O)N1CC	102636710	HXKRHEKUJNAFKU-WNBKNDGGSA-N	299.399	3.480	30	40	CGEB	
CC(C)(C)CCN1CCN([C@@H](C#N)c2ccccc2)CC1	97013812	YFTQNSNGRVMQPO-KRWDZBQOSA-N	285.435	3.305	30	40	CGEB	
CC(C)(C#N)C(=O)Nc1ccnc(Oc2ccccc2)c1	72284823	HCIQLXLIVCKZIL-UHFFFAOYSA-N	281.315	3.362	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@](CC=O)(c2ccccc2)C1	95919612	FXPCFFRTBJJDPZ-KRWDZBQOSA-N	289.375	3.154	30	40	CGEB	
C=CC[C@H](C)[C@H](C)NCc1ccc(-n2ccnc2C)nc1	95967375	AGJXUEDOJOXLFZ-KBPBESRZSA-N	284.407	3.266	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2cccc(O)c2)cc1OC	33373385	INUGQAHOPUVTAQ-VURMDHGXSA-N	284.311	3.306	30	40	CGEB	
C=CCOc1cc(C(=O)N(CC)CC)cc2occc12	72240233	YEVDJLGGNGIADQ-UHFFFAOYSA-N	273.332	3.480	30	40	CGEB	
CN(CCO)c1ccc(/C=C/C(=O)c2ccccc2)cc1	40321602	PZIDDHCLMWZGTR-FMIVXFBMSA-N	281.355	3.011	30	40	CGEB	
N#Cc1ccc(CN(Cc2ccco2)C2CC2)cc1	44648765	QHGCXQJRIBWVSZ-UHFFFAOYSA-N	252.317	3.316	30	40	CGEB	
CCCOc1ccc(NC(=O)[C@@](C)(CC)OC)c(C#N)c1	225791391	HEOUWEVEXWMQIC-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
N#CCC(=O)Nc1ccc(Oc2ccc(CC#N)cc2)cc1	97097101	VXLOZQPEQOTIMQ-UHFFFAOYSA-N	291.310	3.397	30	40	CGEB	
CC1(C)OB(c2ccc(F)c3ccccc23)OC1(C)C	196766857	JYOPNVFIMNCXRZ-UHFFFAOYSA-N	272.128	3.278	30	40	CGEB	
N#Cc1ccccc1OC(C(F)(F)F)C(F)(F)F	226010601	UVSMXUIRDVGLJQ-UHFFFAOYSA-N	269.144	3.430	30	40	CGEB	
N#CC1(C(=O)NC(c2ccccc2)c2ccccc2)CC1	156024986	GXQXWNOOAGIHKN-UHFFFAOYSA-N	276.339	3.196	30	40	CGEB	
COC(=O)c1ccccc1N/C=C\C(=O)c1ccc(F)cc1	6274756	SQFGCLQEKLRJPK-KHPPLWFESA-N	299.301	3.421	30	40	CGEB	
Cc1cccc(/C=N/Nc2nncc3ccccc23)c1	5866285	ZAVQZXGETGZWLM-LICLKQGHSA-N	262.316	3.384	30	40	CGEB	
CCCCCCCCC(=O)Nc1ncnc2nc[nH]c12	95741223	PWAIIGWJBQDVJF-UHFFFAOYSA-N	275.356	3.042	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1	7135644	FPDSORYKBFSUHS-CMDGGOBGSA-N	293.282	3.367	30	40	CGEB	
N#Cc1cccnc1N1CCC(CN2CCCCCC2)CC1	52074455	JRHAEAQHZNZCCT-UHFFFAOYSA-N	298.434	3.046	30	40	CGEB	
N#C[C@H](Cc1ccncc1)C(=O)Nc1ccccc1Cl	419701	FAUADZKMWQDZGT-LBPRGKRZSA-N	285.734	3.056	30	40	CGEB	
C#Cc1cccc(NC(=O)NCc2sccc2C)c1	43982244	WJOSYQGPWCKMCL-UHFFFAOYSA-N	270.357	3.360	30	40	CGEB	
C=CC[N+]1(C/C=C/C)CC[N+](CC=C)(C/C=C/C)CC1	1875088	NQVNNVPRLQBYOC-NXZHAISVSA-N	276.468	3.158	30	40	CGEB	
N#Cc1ccc(C(=O)NCCCCOc2ccccc2)cc1	11079372	KFDXZYLJLFSKNC-UHFFFAOYSA-N	294.354	3.147	30	40	CGEB	
C=C(C)CN(CC)C(=O)CN(C)Cc1ccc(Cl)cc1	48368014	VOUOBROWDYNPQX-UHFFFAOYSA-N	294.826	3.196	30	40	CGEB	
CC[C@@H](CC(=O)NC1(C#N)CCC1)c1ccccc1	69873937	UJMVMZPJXDHTMX-ZDUSSCGKSA-N	256.349	3.133	30	40	CGEB	
C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1F	3503816	ZOVWRXVHVNUIMV-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
CCOC(=O)Nc1ccc(NCc2ccncc2)cc1C#N	97235506	UDDINMOMRXFSTB-UHFFFAOYSA-N	296.330	3.134	30	40	CGEB	
C[C@H]1c2cc(F)ccc2CCN1CCCSCC#N	74990999	BFVSMHOIAXVIAD-LBPRGKRZSA-N	278.396	3.392	30	40	CGEB	
[N-]=[N+]=Nc1cc2cc(Br)c(O)cc2oc1=O	72219801	YZIQDISWLUYWCP-UHFFFAOYSA-N	282.053	3.203	30	40	CGEB	
COc1ccc(C#N)cc1OCc1cccc(F)c1	216803035	QCRGPUVZEDFWDV-UHFFFAOYSA-N	257.264	3.285	30	40	CGEB	
Cc1cccc(C(=O)Cc2ccnc3ccc(C#N)cc23)n1	95919556	KRFSUGPZCQQFPS-UHFFFAOYSA-N	287.322	3.235	30	40	CGEB	
N#Cc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1	12785036	BRRXTUHFOAZFHV-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
CC(C)(C)c1n[nH]c(SCc2ccc(C#N)cc2F)n1	12260446	QMWRQTZPFRZRLX-UHFFFAOYSA-N	290.367	3.405	30	40	CGEB	
S/C(=N\C1CCCCC1)N/N=C1/C[C@@H]2C=CC[C@@H]12	34882237	QOUPGYDICQPUFM-ZUZJPYFPSA-N	263.410	3.147	30	40	CGEB	
COc1ccc([C@H](C#N)N2N=C(C)CC2(C)C)cc1OC	128155	LFOWTYBMWJIUEH-ZDUSSCGKSA-N	287.363	3.129	30	40	CGEB	
C=CCC[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C	4293527	YHBBEILYFKAHKH-LBAUFKAWSA-N	279.405	3.113	30	40	CGEB	
N#CCNC(=O)/C=C/c1ccc(-c2ccccc2F)s1	60332179	NMKHVERVPBLABW-SOFGYWHQSA-N	286.331	3.207	30	40	CGEB	
Cc1nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)no1	32907690	MWJSNCCIRQSWHR-UHFFFAOYSA-N	278.271	3.104	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2/CCc3ccccc32)cc1	33423119	DRJJKYKEDZNWNA-ICFOKQHNSA-N	267.288	3.357	30	40	CGEB	
C/C(=N/N=c1\[nH]c(C)c(C)s1)c1ccc(C)cc1	59502649	JNSBOPSETCJQOS-WJDWOHSUSA-N	259.378	3.326	30	40	CGEB	
Cc1ccc(CCC(=O)NCC#Cc2ccccc2)c(C)c1	55317596	MCYZRCHEJGXGGZ-UHFFFAOYSA-N	291.394	3.404	30	40	CGEB	
COC1=CC(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C1(C)C	102943634	WSDGCFPVOKQCPI-MDZDMXLPSA-N	298.338	3.220	30	40	CGEB	
Cc1cccn2cc(COc3ccc(C#N)cc3)nc12	12811379	BFONCILDYDMMAR-UHFFFAOYSA-N	263.300	3.093	30	40	CGEB	
COc1cccc(/C=N/c2cc(F)ccc2F)c1O	5287430	SYMNHWRVJSQPOF-CAOOACKPSA-N	263.243	3.430	30	40	CGEB	
CC(C)c1ocnc1C(=O)N(CCC#N)CC(C)(C)C	71911027	JXOHGPVJYFVEJG-UHFFFAOYSA-N	277.368	3.200	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(NC[C@@H]2CCOC2)c1	97096761	AVFKXPKUXRXNAQ-JTQLQIEISA-N	270.254	3.025	30	40	CGEB	
Oc1ccc(-c2nnc(/N=C/c3ccccc3)o2)cc1	408718143	MHMUDDKNBDKWJR-MHWRWJLKSA-N	265.272	3.193	30	40	CGEB	
C#CCN(Cc1ccco1)C(=O)c1nccc2ccccc12	58434124	BRLXWICAXNBTFP-UHFFFAOYSA-N	290.322	3.103	30	40	CGEB	
N#Cc1ccc(NC(=S)NC2CCCCC2)cc1	130380120	VXVXNTYVYQQXPQ-UHFFFAOYSA-N	259.378	3.177	30	40	CGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccnc2)c1C	8078792	CIPQQDFGGUNQOM-BQYQJAHWSA-N	298.342	3.099	30	40	CGEB	
C=CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S	13476520	UTXKUGAKVORNIH-DHZHZOJOSA-N	279.361	3.213	30	40	CGEB	
COC(=O)c1ccc(/C=C\C(=O)c2ccccc2)cc1	32237252	CADDVOXTZYEXKQ-XFXZXTDPSA-N	266.296	3.369	30	40	CGEB	
N#Cc1ccc(NCc2cccc(CN3CCCC3)c2)nc1	40511155	GAPZJVUSPKDZNG-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
CO[C@@]1(C)C(C)(C)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340829	BYTUCXKFCVJQJG-HIFRSBDPSA-N	299.330	3.157	30	40	CGEB	
C[C@H]1CCCCN1Cc1c(C#N)c2ccccc2n1C	806683	KXZXVMGRGJASPU-ZDUSSCGKSA-N	267.376	3.424	30	40	CGEB	
CC(=O)OCc1ccc(-c2ccccc2C#N)cc1	23443647	YOIONNUAGGGZLN-UHFFFAOYSA-N	251.285	3.288	30	40	CGEB	
CCc1ccc([C@H](C)NC(=O)N2CCC(C#N)CC2)cc1	58249043	ONKJXZSMMKITEW-ZDUSSCGKSA-N	285.391	3.255	30	40	CGEB	
CN(C)c1ccc(/N=C2\C=CC(=O)C(Cl)=C2)cc1	104250293	GFALCKJLTJCETA-LFIBNONCSA-N	260.724	3.087	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1cccc(OC(F)F)c1	7796850	SJBXDFLZUUAWSC-UHFFFAOYSA-N	294.282	3.473	30	40	CGEB	
C=CC[C@@H](C)[C@H](C)NCCc1cn2ccccc2n1	95419951	ZSWSATUNAVUCDO-KGLIPLIRSA-N	257.381	3.067	30	40	CGEB	
CCN1C(=O)/C(=N/c2ccc(OC)cc2)c2ccccc21	409189447	GQEFZFSWYOYVCD-FBMGVBCBSA-N	280.327	3.183	30	40	CGEB	
COc1ccc(N/C(C)=C/C(=O)c2cccnc2)cc1	32100589	UBHOEYULRXUXBM-ZRDIBKRKSA-N	268.316	3.289	30	40	CGEB	
N#Cc1ccccc1Cn1ccc(-c2ccccc2)n1	78639772	JFLZYVDMVAEBTF-UHFFFAOYSA-N	259.312	3.470	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2C)o1	85346725	YUUHORWGSWHCSC-OVCLIPMQSA-N	288.259	3.060	30	40	CGEB	
N#CCSc1ccc(-c2ccccc2Cl)nn1	90610225	NZHVDOQUOOZDQV-UHFFFAOYSA-N	261.737	3.413	30	40	CGEB	
COc1ccc(C(F)(F)C23CC(C#N)(C2)C3)cc1OC	575624262	UPEPQNSMGFVQPA-UHFFFAOYSA-N	279.286	3.489	30	40	CGEB	
O=C1C(c2cnc3ccccc3n2)=C(O)c2ccccc21	5647199	WUFMPLCXHNQVRG-UHFFFAOYSA-N	274.279	3.252	30	40	CGEB	
CC(C)(C)C1=C[C@H]2CN=N[C@@]2(C(C)(C)C)C(=O)[C@@]12CO2	5481396	OZXNBXFXQYOLPI-AMKSKSKJSA-N	276.380	3.178	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16609748	AYBIJGOQKAFTNJ-FHWHXOOCSA-N	256.349	3.066	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/N2CCCCCC2)ccc1Cl	1730473	RSUACCCXPXYDJT-XNTDXEJSSA-N	281.743	3.458	30	40	CGEB	
CCc1ccc(NC(=O)c2cccc(C#N)c2)cc1[N+](=O)[O-]	32796316	GNGOFRUBTMBYJL-UHFFFAOYSA-N	295.298	3.281	30	40	CGEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/n1cnc2ccccc2c1=O	102447613	AVWJOVFEBKCEJL-FVAINRMYSA-N	293.370	3.223	30	40	CGEB	
C=CCCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@@H]1C	76515734	AVLGYZUVGQEUKO-JSGCOSHPSA-N	261.340	3.496	30	40	CGEB	
CCn1c(S[C@@H](C)C#N)nnc1-c1cccs1	4516527	GRFBRWOLLMFFJI-QMMMGPOBSA-N	264.379	3.031	30	40	CGEB	
C[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12	104068223	ILJDPEMUJYUKMG-QEGFHOJKSA-N	284.355	3.045	30	40	CGEB	
Cc1c(C#N)c(N)n(CCc2ccc(Cl)cc2)c1C	12372545	SLKVMVFCSVIAKP-UHFFFAOYSA-N	273.767	3.455	30	40	CGEB	
Cc1nnc(N(C)Cc2ccc(Cl)s2)c(C#N)c1C	24054135	WJZURQIGAZITKH-UHFFFAOYSA-N	292.795	3.316	30	40	CGEB	
CCOC(=O)CCCCCC(=O)c1ccc(C#N)cc1	2243650	VNWJZTGDNAGYJU-UHFFFAOYSA-N	273.332	3.255	30	40	CGEB	
N#Cc1c(NC(=O)c2cccs2)oc2cccnc12	4052778	RCBIDKYYSPRWKJ-UHFFFAOYSA-N	269.285	3.013	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N(Cc1cccnc1)C1CC1	71904115	XCQGDXRISSIRGA-UHFFFAOYSA-N	294.314	3.030	30	40	CGEB	
CC[C@@H](C)Sc1nc(N)c(C#N)c(CC(C)C)n1	225893230	BRUVRVUOJLCHMT-SECBINFHSA-N	264.398	3.020	30	40	CGEB	
C=CC[C@H](C)NC(=O)CCc1c[nH]c2ccccc12	89895310	HBMKLKQNHOIHDW-LBPRGKRZSA-N	256.349	3.181	30	40	CGEB	
COc1ccc2c(c1)CC/C(=C/c1ccccn1)C2=O	214509	YCNZTLIIMYAKCG-RAXLEYEMSA-N	265.312	3.303	30	40	CGEB	
N#CC1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1	67012673	UWOXFAVBHGPWCV-UHFFFAOYSA-N	297.280	3.473	30	40	CGEB	
CCOc1cc(/C=N/c2ccc(C#N)cc2)ccc1O	96132	ANJIODMXAGZNNJ-WOJGMQOQSA-N	266.300	3.413	30	40	CGEB	
O=C1C(=Cc2ccc([N+](=O)[O-])s2)C(=O)c2ccccc21	69980	NYTVEPJBVXWRLT-UHFFFAOYSA-N	285.280	3.119	30	40	CGEB	
CCOC(=O)[C@H]1S/C(=N/c2ccc(Cl)cc2)N=C1C	104284440	LOZSLWPMGHHHHK-QRKKIEFCSA-N	296.779	3.467	30	40	CGEB	
ClC1=C/C(=N/Br)C=C/C1=N\Br	101201197	SVLAFNKYGUOHNS-MCIRJAFSSA-N	298.365	3.181	30	40	CGEB	
C[C@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O	8534330	QLPMAWYKQDNROK-RXMQYKEDSA-N	275.160	3.232	30	40	CGEB	
C=CCN1C(=O)CCSc2ccc(Cl)cc21	4042678	SWSUQGFHJFXPSB-UHFFFAOYSA-N	253.754	3.355	30	40	CGEB	
S=C(N/N=C/c1ccncc1)Nc1ccc(Cl)cc1	17022529	OPRJWHATPNSRSF-CXUHLZMHSA-N	290.779	3.056	30	40	CGEB	
N#CCCN(Cc1ccccn1)C(=O)Nc1cccc(F)c1	75105193	VZXPRTZUFTZCAV-UHFFFAOYSA-N	298.321	3.168	30	40	CGEB	
CC[C@@H](C/C(O)=N/S(=O)(=O)C(C)C)c1ccccc1	78442605	QLZUGMRKWIDFLT-LBPRGKRZSA-N	283.393	3.265	30	40	CGEB	
CCC[C@@H](C)CS(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1	79029215	GDLNTUGALRIVCN-VXGBXAGGSA-N	273.398	3.065	30	40	CGEB	
Cc1nc2sc(C#N)c(N)c2c2c1CC[C@@H](C)C2	95117598	FGUDVYHXAOQMDA-SSDOTTSWSA-N	257.362	3.183	30	40	CGEB	
CCCCCCCCCCOC(=O)CCN1CC1	95902835	PICLSMCDEFZQTO-UHFFFAOYSA-N	255.402	3.376	30	40	CGEB	
C=CCCCCCCCCC/C=C/[C@H](O)C[C@@H](O)CO	72319940	JFWVTGPGCLTDNM-AONBVXOQSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
COc1cc(/C=N/c2cccc(C)c2)cc([N+](=O)[O-])c1O	3169183	BEGJIRZESHHPKI-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
Cc1cc(C(=O)O[C@@H](C)C#N)c(C)n1-c1ccccc1	3460640	ZMONZPSWSZTPFK-LBPRGKRZSA-N	268.316	3.163	30	40	CGEB	
N#Cc1ccnc(N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)c1	1888834265	OFWUJDGDAHPGEP-HOTGVXAUSA-N	265.360	3.421	30	40	CGEB	
CCCC[C@H](CC)CNc1ncc([N+](=O)[O-])cc1C#N	32829499	YXTHOPXYDYBPEN-NSHDSACASA-N	276.340	3.490	30	40	CGEB	
N#CCC1(COC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1	76090959	KFSSTWNQIIOADD-UONOGXRCSA-N	273.307	3.166	30	40	CGEB	
N#Cc1ccc(OC(=O)c2cc(F)cc(F)c2)cc1	7658161	YPIXEHUXBVIFQB-UHFFFAOYSA-N	259.211	3.056	30	40	CGEB	
N#Cc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	7658239	XDJIMPVYYUBDMN-RMKNXTFCSA-N	294.266	3.085	30	40	CGEB	
C=CCOc1ccc(C(=O)n2nc(C)c(C)c2C)cc1	10155627	UNJANYNHNSZGMB-UHFFFAOYSA-N	270.332	3.062	30	40	CGEB	
N#Cc1c(COc2ccccc2[N+](=O)[O-])cn2ccccc12	8768575	BJURMPYHHBFDAO-UHFFFAOYSA-N	293.282	3.298	30	40	CGEB	
CO/N=C(\C)c1ncc(C(F)(F)F)cc1N1CCCC1	6261805	WXGJXPMUDQACND-GIJQJNRQSA-N	287.285	3.071	30	40	CGEB	
N/C(=N\OCc1c(Cl)cccc1Cl)c1cccnc1	5248569	XINDGSODHVEWGM-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
N#Cc1c(-c2ccncc2)c(-c2ccccc2)c[nH]c1=N	408980737	STWBKCREVFDWMH-UHFFFAOYSA-N	272.311	3.095	30	40	CGEB	
C#CCOc1ccccc1CNc1cccc([N+](=O)[O-])c1	34990130	FBPAAYZASMVESF-UHFFFAOYSA-N	282.299	3.219	30	40	CGEB	
CCCCCCCCCCCCC[C@H](O)[C@H](N)CO	85892490	ZKLREJQHRKUJHD-CVEARBPZSA-N	273.461	3.368	30	40	CGEB	
N#Cc1cn(-c2ccc(Cl)c(Cl)c2)cc1N	242400221	ARFAEYBFHJJAFN-UHFFFAOYSA-N	252.104	3.238	30	40	CGEB	
CCCCCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254546362	SJUYYAXVFFVQNX-UHFFFAOYSA-N	280.284	3.481	30	40	CGEB	
CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl	203710409	FHDUONLFEJJQKK-UHFFFAOYSA-N	282.576	3.038	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccc(C)cc2)C(=O)N1CC	16577103	HDZBWCAWSDYSHQ-ZVRISXNUSA-N	274.389	3.307	30	40	CGEB	
O=C(/C=C/c1ccccc1)COC(=O)c1ccccc1	1675770	YSSLVHZDCLJFPC-VAWYXSNFSA-N	266.296	3.126	30	40	CGEB	
CCC(NC(=O)ON=C(C)C)(C(F)(F)F)C(F)(F)F	4474835	IGVWQLDMFVFDJN-UHFFFAOYSA-N	294.195	3.382	30	40	CGEB	biogenic
N#Cc1nc(-c2ccco2)oc1NCc1ccco1	539858	XOFNCPWBUITSOU-UHFFFAOYSA-N	255.233	3.011	30	40	CGEB	
CCOc1cc(NC(=O)N(CC)C[C@H](C)C#N)ccc1C	78546288	OTMYPKFYNWJVMS-GFCCVEGCSA-N	289.379	3.407	30	40	CGEB	
CC[C@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1	4155607	KRKJNGOUGVFBSB-QMMMGPOBSA-N	264.350	3.313	30	40	CGEB	
N#C/N=C(\Nc1ccccc1)SCc1ccncc1	6898824	UWWMQRWFSQAOKD-UHFFFAOYSA-N	268.345	3.264	30	40	CGEB	
N#Cc1c(CN2CCc3ccccc32)cn2ccccc12	12517413	MDLNRFJWCHGXJL-UHFFFAOYSA-N	273.339	3.374	30	40	CGEB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccc(C#N)cc2)o1	23306852	CSMLQRQWZHCFQN-CYBMUJFWSA-N	282.343	3.270	30	40	CGEB	
CCCCCCCCc1n[nH]c(SCC(C)=O)n1	2218860	DHSFRIPKVDKQRP-UHFFFAOYSA-N	269.414	3.389	30	40	CGEB	
C=C(Br)Cc1ccc(C(=O)OCC)cc1	2567481	RDHUNEJVWMZFBM-UHFFFAOYSA-N	269.138	3.314	30	40	CGEB	
ON=C1C[C@H]2CC3(C[C@@H](C1)c1ccccc12)OCCO3	18177810	BPGQCYDEHPIOJN-TXEJJXNPSA-N	273.332	3.015	30	40	CGEB	
CN(C)/C=C/C(=O)c1cnc(-c2cccs2)s1	43798997	UKSWLAFHBWDPTP-AATRIKPKSA-N	264.375	3.130	30	40	CGEB	
C=CC12CCN(CC1)[C@@H]([C@@H](O)c1ccnc3ccccc13)C2	255188540	KKAXKCAVAOUING-MSOLQXFVSA-N	294.398	3.309	30	40	CGEB	
Cc1cc(OCCC#N)cc(C)c1Br	95734238	LQQFHTFRFWZBRZ-UHFFFAOYSA-N	254.127	3.358	30	40	CGEB	
C=C(C)c1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)O2	5760379	VTDLCPYNVDNDMF-LLVKDONJSA-N	268.316	3.259	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C#N)cc1	12753274	AWNIXKWVBFMRBD-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
N#Cc1ccccc1CSc1nc(N)c2ccsc2n1	9835861	LPYIMVODPNDHQB-UHFFFAOYSA-N	298.396	3.437	30	40	CGEB	
CC1=C/C(=N\NC(=S)Nc2ccccc2F)CC1	6298503	XNNVHKUYZLUHEQ-YBEGLDIGSA-N	263.341	3.208	30	40	CGEB	
N#CCCOc1ccc(Cl)cc1Br	19507495	JUQQKJCBLFEMPL-UHFFFAOYSA-N	260.518	3.395	30	40	CGEB	
C=C1CCC=C(C)CC[C@@H](C(=C)C(=O)O)C[C@H]1O	2332242481	WGXLZHGDRALBOP-ZIAGYGMSSA-N	250.338	3.071	30	40	CGEB	
N#Cc1ccccc1OCC(=O)c1cccc(Cl)c1	2659165	QJWGWKXUSWKPIY-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
CN(C(=O)[C@]1(C)O[C@H]1c1ccccc1)c1ccccc1	1564164	LMVGXCDVWSUKFV-DOTOQJQBSA-N	267.328	3.180	30	40	CGEB	
C=CCn1c(CCC)nc2sc3c(c2c1=O)CCC3	4576272	ZOXZMOLMEABVQK-UHFFFAOYSA-N	274.389	3.085	30	40	CGEB	
COc1ccc(-c2nc(C)c(C#N)c(SC)n2)cc1	984405	OZUVYCCFGUYVMA-UHFFFAOYSA-N	271.345	3.054	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccccc1C(=O)c1cccs1	24090778	FEYYCMVVOKEQND-JTQLQIEISA-N	285.324	3.048	30	40	CGEB	
C=CCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1	25059915	IJQOZHWFLOJSNK-UHFFFAOYSA-N	293.326	3.048	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccnn2C2CCCC2)c1	12784031	XYTICTWXGAPNLM-UHFFFAOYSA-N	280.331	3.122	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2ccc(C#N)cc2)c1	6259009	UZLSLLRCKLOKSU-MDZDMXLPSA-N	263.296	3.463	30	40	CGEB	
C[C@@H](C#N)OC(=O)C(c1ccccc1)c1ccccc1	5612120	NJFQCZPHWZGRDT-ZDUSSCGKSA-N	265.312	3.274	30	40	CGEB	
COc1cc(C(=O)OCc2ccccc2C#N)ccc1C	7147466	LBEALYIRQRWWTN-UHFFFAOYSA-N	281.311	3.232	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)c1	17720002	ULHCZBYDULQPRZ-BETUJISGSA-N	297.358	3.135	30	40	CGEB	
Cc1cc(N/N=C/c2ccncc2)c2ccccc2n1	41127760	SPISMKBCXDUNDT-WOJGMQOQSA-N	262.316	3.384	30	40	CGEB	
CC[C@H]1CCCCN1c1nn(-c2ccccc2F)nc1C#N	256046180	DHTCDESVUNHTQQ-LBPRGKRZSA-N	299.353	3.047	30	40	CGEB	
CSc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1	5158193	QWNRYZYWGOKQJD-OQLLNIDSSA-N	272.377	3.261	30	40	CGEB	
C=CCCC(=O)N1CCC[C@H](Oc2ccncc2Cl)C1	575604611	ALRUEDCSWYQIFR-LBPRGKRZSA-N	294.782	3.071	30	40	CGEB	
COc1ccc(/C=N/N(C)c2ccccc2)cc1OC	23100113	MWMPHCOEQVTURQ-SFQUDFHCSA-N	270.332	3.174	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)Cc2cccnc2)c(C)c1	420098	JANSQXRVAGVAKA-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
C=CCOc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1	78757975	WKNJPIODXBBDBE-CYBMUJFWSA-N	299.418	3.453	30	40	CGEB	
Cc1ccccc1NC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1	103503605	GLYZGPFMZXUZJM-AWEZNQCLSA-N	296.301	3.095	30	40	CGEB	
CC(C#N)(C#N)/N=N\c1ccc(Br)cc1	104215390	MWSUEFXXWXJQHI-PFONDFGASA-N	263.098	3.339	30	40	CGEB	
C=CCNC(=O)Nc1cc2cccnc2c2cccnc12	104380223	SVWNWPIXEHEVBW-UHFFFAOYSA-N	278.315	3.091	30	40	CGEB	
C[C@@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1	4184544	DPGGKDIWMDCOAY-OAGGEKHMSA-N	282.448	3.232	30	40	CGEB	
C=CCSc1nc(O)c([C@H](C)CCC)c(=O)n1CC	13957297	DLVAXEMZYAXRRM-SNVBAGLBSA-N	282.409	3.151	30	40	CGEB	
CC(C)c1csc(/N=C(\O)CN2CCSC2=O)n1	14241596	UKWYMITXLGOMNK-UHFFFAOYSA-N	285.394	3.023	30	40	CGEB	
N#Cc1cccc(CN2CCO[C@@H](c3ccccc3)C2)c1	29534436	LGFFXQUTULKJGM-GOSISDBHSA-N	278.355	3.132	30	40	CGEB	
O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccco1	408853143	LZLPRGGCFAVYDW-WQLSENKSSA-N	288.303	3.310	30	40	CGEB	
N#Cc1ccnc(SCC(=O)c2ccccc2F)c1	77907351	OCOICMHXBJNFDS-UHFFFAOYSA-N	272.304	3.067	30	40	CGEB	
Oc1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1	17610774	CQQPHVVCNFQDKX-YYXRTCSZSA-N	272.392	3.076	30	40	CGEB	
CC(C)(C)/N=C1/N=[S@](=O)(c2ccccc2)OC1(C)C	17862264	DUTJAYABHFXLJZ-QZEGLACASA-N	280.393	3.434	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1NC1CCCCCCC1	5374921	WVWXOQWPYUOIGC-ZMPBJPGGSA-N	250.386	3.318	30	40	CGEB	
Cn1nccc1C/N=C1\CCCc2c1[nH]c1ccccc21	4654340	XDMMUKAAMLRSNX-FBMGVBCBSA-N	278.359	3.227	30	40	CGEB	
CCC(=O)Nc1ccc(/N=C/c2ccncc2)cc1	361289	OQEYULLEDDUIDL-GZTJUZNOSA-N	253.305	3.181	30	40	CGEB	
O=CCCCc1cc2c(cc1Br)CCC2	1594136	WURMZYCLLLWHHV-UHFFFAOYSA-N	267.166	3.459	30	40	CGEB	
CCOC(=S)SCC#CCSC(=S)OCC	1737626	OAYBEVDGYPVTLJ-UHFFFAOYSA-N	294.488	3.099	30	40	CGEB	
C[C@H]1C[C@@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1	42622035	RAKBIQARDZJBKX-GUYCJALGSA-N	276.339	3.076	30	40	CGEB	
C[N+](C)(C)CCC#CC1(O)c2ccccc2-c2ccccc21	1756640	IGUSDKZLKJKUMB-UHFFFAOYSA-N	292.402	3.003	30	40	CGEB	
CN(C)C(=O)c1cccc(CNc2cccc(F)c2C#N)c1	36394649	RTKWTTWWGWONIW-UHFFFAOYSA-N	297.333	3.011	30	40	CGEB	
O=C(/C=C/c1csnn1)c1cccc(C(F)(F)F)c1	45745651	QUNZGONGAONQHA-SNAWJCMRSA-N	284.262	3.453	30	40	CGEB	
Cc1nc(CN(C)c2snc(Cl)c2C#N)cs1	49390827	LMIVRHYTKBNMIX-UHFFFAOYSA-N	284.797	3.070	30	40	CGEB	
N#Cc1ccccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1	14110883	YEVNQKHXLLDNGR-OAHLLOKOSA-N	298.729	3.154	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)c(F)c1	7265162	SBVJHQPASRXECK-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
COC(=O)c1cc(/C=C/C(=O)c2ccccc2)ccc1O	19909214	SBIKXHANOSUCLV-VQHVLOKHSA-N	282.295	3.075	30	40	CGEB	
Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1C	408772926	NGXHRVRUJPAGTD-CXUHLZMHSA-N	256.305	3.091	30	40	CGEB	
CCSCC[C@@H](C)N(C)C(=O)c1cccc(C#N)c1	75380494	LVCDUCFYYFZJGV-GFCCVEGCSA-N	276.405	3.162	30	40	CGEB	
C/C(=C\C(=O)c1ccc(Br)cc1)N(C)C	100126201	HATXBOWGZXQCMO-CMDGGOBGSA-N	268.154	3.097	30	40	CGEB	
COC1=C/C(=C2\Nc3ccccc3S2)C=CC1=O	137215348	GYDCERBFGYCQCZ-NTEUORMPSA-N	257.314	3.085	30	40	CGEB	
COC[C@H](NCc1cc(C#N)ccc1F)c1ccc(C)o1	97373877	AXPWQQOTCOEJBS-HNNXBMFYSA-N	288.322	3.076	30	40	CGEB	
N#Cc1ccc(OCC(F)(F)[C@@H](F)C(F)(F)F)cc1	98210916	NDKLLESTBWWZSH-SECBINFHSA-N	283.171	3.473	30	40	CGEB	
COc1cc(C2(C#N)CCCC2)cc(OC)c1OC	1614663195	JLLNSCSEHSOEHK-UHFFFAOYSA-N	261.321	3.048	30	40	CGEB	
CCCCc1ccc(/N=C2/NC(=O)[C@@H](C)S2)cc1	6869035	YUHQSIAORQRCFD-SNVBAGLBSA-N	262.378	3.268	30	40	CGEB	
CC(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1	16321928	PZYDZEJBJJVMMP-UHFFFAOYSA-N	265.268	3.197	30	40	CGEB	
N#CC1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1	70213033	CEIAERUJQYJNDN-UHFFFAOYSA-N	297.280	3.473	30	40	CGEB	
CCCC1=C[C@H](CCC)[C@@]2(C#N)C(=N)O[C@H]1C2(C#N)C#N	100216690	KAIJLSULATYTNP-ZENOOKHLSA-N	282.347	3.062	30	40	CGEB	
Cc1ccc(C#N)c(-c2cccc(-c3cc[nH]n3)c2)n1	23398357	BUVXYFKIDKYIFF-UHFFFAOYSA-N	260.300	3.319	30	40	CGEB	
C=C1CC/C(=N/O)[C@](C)(NO)CC[C@H]2[C@@H]1CC2(C)C	101393038	OVUMAORDFYWCGK-LFEGPWNGSA-N	266.385	3.347	30	40	CGEB	
CCCCCCC[C@@H]1C[C@H](CSc2ncn[nH]2)OC1=O	2484366	CKJSNISMHJMZGU-VXGBXAGGSA-N	297.424	3.189	30	40	CGEB	
CCCC/N=C(/S)N/N=C/c1cc(C)ccc1C	8801753	BKPHTKNXTNUKNK-MHWRWJLKSA-N	263.410	3.313	30	40	CGEB	
CC(C)[C@](O)(C#CCN1CCCCC1)c1ccccc1	4859623	ZQZCEFRXCKAXHR-GOSISDBHSA-N	271.404	3.020	30	40	CGEB	
CC[C@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1	69352001	TUVQDIPGFWCODB-JOYOIKCWSA-N	295.180	3.176	30	40	CGEB	
CC1(C)Cc2c(sc3nc(N=[N+]=[N-])[nH]c(=O)c23)CS1	17250009	PCIPQOCJJMIAJN-UHFFFAOYSA-N	293.377	3.494	30	40	CGEB	
C[C@H](C1CC1)N(CCC#N)C(=O)c1ccccc1Cl	69741232	XCGPINPUMRIUME-LLVKDONJSA-N	276.767	3.494	30	40	CGEB	
Cc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1	218478869	QSTGWVKYSXBYKK-ZACQAIPSSA-N	297.379	3.075	30	40	CGEB	
COc1ccc(Br)cc1SCC#N	98013158	ICEWOOKEMQQNMS-UHFFFAOYSA-N	258.140	3.073	30	40	CGEB	
N#C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	585656309	COWQSAYDZSJOQS-OAHLLOKOSA-N	251.285	3.120	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)/C=C2\CC[C@@H](C)C2)n1	84268008	FSXOHQCPDGXNQE-LTWGTNGVSA-N	260.362	3.374	30	40	CGEB	
COc1ccc(Cl)cc1/N=C1\NC[C@@H](C)S1	503575	WJDGFFCMECUGRF-SSDOTTSWSA-N	256.758	3.061	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cccc(C)c1C	100993456	VIGPZJMAUOTBGG-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
C[C@@](C#N)(NC(=O)C[C@@H]1C=CCC1)C1CCCCC1	71908451	AVKUSHXLHLLGGH-CJNGLKHVSA-N	260.381	3.321	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O	6847728	LKWWJGGLULNRBP-DHDCSXOGSA-N	252.269	3.311	30	40	CGEB	biogenic
CCOc1ccccc1C(=O)OCc1ccc(C#N)cc1	7509157	IWJXDWXKGOBXTC-UHFFFAOYSA-N	281.311	3.314	30	40	CGEB	
C=CCOc1ccccc1[C@@H]1CC(O)=Nc2n[nH]cc21	20735089	PBVJWUJRWWMIIQ-NSHDSACASA-N	269.304	3.098	30	40	CGEB	
CC(C)(C)C(=O)N1CCC(Nc2cccc(C#N)c2)CC1	97084223	XGPIJMGSMFQTGC-UHFFFAOYSA-N	285.391	3.007	30	40	CGEB	
Cc1ncsc1C(=O)OC[C@H](C#N)Cc1cccs1	89302456	GRKXWXLKNQLIPN-JTQLQIEISA-N	292.385	3.052	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(OC)c(C)c2)C1=O	409102992	CFPLMPFWXCEOHF-UKTHLTGXSA-N	289.356	3.226	30	40	CGEB	
C=CCCc1ccccc1NC(=O)c1cc(C)no1	225712828	LDSQKYCLAOZGJN-UHFFFAOYSA-N	256.305	3.354	30	40	CGEB	
CCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1	225851284	PRGFXHAGMLUYHV-UHFFFAOYSA-N	259.740	3.206	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(OC)ccc1OC	95632944	NEIKGUVTLSQHLW-DYVFJYSZSA-N	276.376	3.243	30	40	CGEB	
CN(CC#N)C(=O)c1cc2c(s1)-c1ccccc1CC2	60294623	WSECNDFVKHLFBX-UHFFFAOYSA-N	282.368	3.109	30	40	CGEB	
CCCOc1ccc(Br)cc1/C=N\O	12731847	BZDKQYSCCPXCDG-GHXNOFRVSA-N	258.115	3.046	30	40	CGEB	
N#Cc1cc([C@@H]2CCCCN2)ccc1C(F)(F)F	1888864043	YRTHHNOYIINHHM-LBPRGKRZSA-N	254.255	3.392	30	40	CGEB	
N#Cc1c(N)n(C(=O)c2ccc(Cl)cc2)c2ccccc12	16806927	HUVPBZCURMTLBE-UHFFFAOYSA-N	295.729	3.437	30	40	CGEB	
C[C@H](C#N)Sc1nnc(C2CC2)n1Cc1ccccc1	4985421	ARIJEULTQURKKI-LLVKDONJSA-N	284.388	3.208	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1	24986641	BHWZRBQFNBKEAV-CHWSQXEVSA-N	296.292	3.409	30	40	CGEB	
O=C(/C=C/Nc1ccccc1F)c1ccc2c(c1)OCO2	44842598	KFRKIEGPDOJHCT-BQYQJAHWSA-N	285.274	3.363	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCc2ccccc2C)cc1	78644305	MTIVQQJGYDPVAX-UHFFFAOYSA-N	276.357	3.209	30	40	CGEB	
COc1cc(/C=N/Nc2ccc(F)cc2F)ccc1O	5161891	VHSOKIZHMFTEMB-CAOOACKPSA-N	278.258	3.125	30	40	CGEB	
COCc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1	15565987	XTIHLBCHAJVNNJ-UHFFFAOYSA-N	299.301	3.201	30	40	CGEB	
COc1ccc(Cl)cc1N/C=C1/CCCC1=O	409176127	HYROETGBBWZZKZ-HJWRWDBZSA-N	251.713	3.397	30	40	CGEB	
CSCc1nnc(SCc2ccc(C#N)cc2)o1	32860380	NHRMHOVWIZWPPA-UHFFFAOYSA-N	277.374	3.097	30	40	CGEB	
CCOC(=O)/C(C)=C\[C@@H]1C(C)=CC(=O)CC1(C)C	31723579	UZGNZLLJDNCQTR-BIRHUZIMSA-N	250.338	3.057	30	40	CGEB	
CC(C)COc1ccc(NC(=O)C(F)(F)F)cc1C#N	225782552	FBKMVIGDFZRWSN-UHFFFAOYSA-N	286.253	3.094	30	40	CGEB	
COc1ccc(Cl)cc1C#CC1(O)CCCC1	95631541	HIARJESTJGBFCB-UHFFFAOYSA-N	250.725	3.005	30	40	CGEB	
CCCCCCOC1(C(=O)OC[C@H]2CO2)CCCCC1	5462850	ZUBOQNKGMQEGAX-CQSZACIVSA-N	284.396	3.228	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1ccc(Cl)cc1	8227428	ZNMZRXRWHWLCFT-CXUHLZMHSA-N	274.711	3.094	30	40	CGEB	
N#CCc1nc(-c2ccc(OCc3ccccc3)cc2)no1	57354867	BZCAOBRKXUYBIR-UHFFFAOYSA-N	291.310	3.382	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1cccc(F)c1	3153715	BYYKIONZDALSDB-UHFFFAOYSA-N	294.370	3.241	30	40	CGEB	
N#C[C@]1(Cl)C[C@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]12	100436690	DWICUJLNMFJEDO-KYLSFTOHSA-N	272.739	3.152	30	40	CGEB	
C[C@H](CNC(=O)C1(C#N)CCCCC1)N(C)c1ccccc1	57388223	MEDQBOGRGJTGJB-OAHLLOKOSA-N	299.418	3.102	30	40	CGEB	
COC[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1	97145443	MVMYGTOSSZPGGE-OAHLLOKOSA-N	297.314	3.266	30	40	CGEB	
C=CCn1c([C@@H](CCC(C)C)C[C@@H](C)O)n[nH]c1=S	2299828	WIXCHPJNAUNGIL-NEPJUHHUSA-N	283.441	3.417	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)cc1F	3602006	ZKFFKTHGAGURAE-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
COc1ccccc1[C@H](C)NC(=O)c1ccc(C#N)cc1	5510815	CVKUUMVVDZTBOC-LBPRGKRZSA-N	280.327	3.058	30	40	CGEB	
Cc1cccc(OCC(=O)Nc2sccc2C#N)c1C	9217768	BZXFDZLPYDVASB-UHFFFAOYSA-N	286.356	3.254	30	40	CGEB	
Cc1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)n1	19619187	OYIDMQNWXLWBEU-OVCLIPMQSA-N	271.276	3.063	30	40	CGEB	
Fc1ccccc1NC(=S)N/N=C1/CCc2ccccc21	96288923	GVTAXUJVUFSOPQ-RGEXLXHISA-N	299.374	3.463	30	40	CGEB	
N#C[C@H]1CC[C@@H](OC(=O)c2cccc3ncccc23)C1	97034354	YZGAAZZREQZWMC-NWDGAFQWSA-N	266.300	3.084	30	40	CGEB	
N#C[C@@H]1CC[C@H](OC(=O)c2ccc(Br)cc2)C1	89781094	OKJVVLADQGQYAR-SKDRFNHKSA-N	294.148	3.298	30	40	CGEB	
Cc1ccccc1/N=C\c1cccc([N+](=O)[O-])c1O	83296111	REEMAXGGMMEGEI-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
N#Cc1ccc(OCC(F)(F)[C@H](F)C(F)(F)F)cc1	98210915	NDKLLESTBWWZSH-VIFPVBQESA-N	283.171	3.473	30	40	CGEB	
COC(=O)[C@H]1O[C@@]1(c1ccccc1)c1ccc(C)cc1C	91353048	PKTDWCZEQBLOLA-AEFFLSMTSA-N	282.339	3.119	30	40	CGEB	
Cc1nc2ccccc2nc1COc1ccccc1C#N	16265483	LGVFYIJGSKPKOY-UHFFFAOYSA-N	275.311	3.389	30	40	CGEB	
Cc1cc(N/N=C/c2cccnc2)c2ccccc2n1	5552571	VNHUQCSCGKYMTI-WOJGMQOQSA-N	262.316	3.384	30	40	CGEB	
COc1ccc(O)c(/C=N/CCc2ccccc2)c1	2936590	XFZYBWFTLXUVCA-SFQUDFHCSA-N	255.317	3.062	30	40	CGEB	
Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cn1	40039985	QKDBHAROHBMNRL-UHFFFAOYSA-N	271.345	3.192	30	40	CGEB	
Cc1ccc(C2=C[C@H](c3ccccc3)[C@H](C#N)C(=O)N2)cc1	73806	CCCCIIYFFPQMIB-SJORKVTESA-N	288.350	3.389	30	40	CGEB	
N#Cc1ccccc1CSc1nc2ccccc2c(=O)[nH]1	6609783	PNLGJLLATJPXMM-UHFFFAOYSA-N	293.351	3.087	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1ccccc1F	7006709	ZZEGIURXOKWRAL-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)c2cccs2)o1	103503181	FAFDTASHERKPPG-SYTKJHMZSA-N	285.324	3.255	30	40	CGEB	
CCOc1ccccc1NCC(=O)Nc1ccccc1C#N	3413177	QJOQBPHLACLHKR-UHFFFAOYSA-N	295.342	3.008	30	40	CGEB	
N#CCc1ccc(NC(=O)c2c(F)cccc2F)cc1	13001291	AQVCWEOJXUETTQ-UHFFFAOYSA-N	272.254	3.283	30	40	CGEB	
C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(F)cc1	4152220	FLBVZHMRUANOMH-VCHYOVAHSA-N	284.338	3.407	30	40	CGEB	
C=CCNC(=O)/C=C/c1cc2cc(Cl)ccc2o1	67339239	HHILOFFIWFUQFQ-GQCTYLIASA-N	261.708	3.402	30	40	CGEB	
Cc1oc(/N=C/c2ccc(N(C)C)o2)c(C#N)c1C	408918556	LXEQOZXTXIQIAM-LZYBPNLTSA-N	257.293	3.178	30	40	CGEB	
CN(C(=O)c1ccc(F)c(Cl)c1)c1ncccc1C#N	195559459	WASFEYARUBTUSP-UHFFFAOYSA-N	289.697	3.022	30	40	CGEB	
N#Cc1cccc(/C=C2/CCc3cc(O)ccc3C2=O)c1	96402688	RUVVMEKERJDHRL-DHDCSXOGSA-N	275.307	3.476	30	40	CGEB	
N#CCCCCN1CCC[C@@H]1c1ccc2c(c1)OCCO2	57598208	NCCFGPPIFAAMOO-OAHLLOKOSA-N	286.375	3.289	30	40	CGEB	
O[C@H](c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F	95803117	FZRPBDCOKQKDAF-SSDOTTSWSA-N	262.124	3.440	30	40	CGEB	
COC(=O)/C=C(/C(=O)c1ccccc1)c1ccccc1	16952541	GRMGBKWAIIURQE-NTCAYCPXSA-N	266.296	3.126	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccc(O)cc2)cc1	16954456	WSEGRADBFAKNHQ-WCIBSUBMSA-N	254.285	3.297	30	40	CGEB	
NC(=S)/C(=N\c1ccccc1F)Nc1ccccc1F	1595381	PCBJJMLZQNJQAF-UHFFFAOYSA-N	291.326	3.393	30	40	CGEB	
C[C@H](C#N)Sc1nnc(Cc2cccs2)n1C1CC1	7191908	VEMYTFIOPUBEKO-SECBINFHSA-N	290.417	3.269	30	40	CGEB	
Nc1cc2c(cc1Br)-c1ccccc1/C2=N\O	102848131	PIQPJULZHQBVRW-DTQAZKPQSA-N	289.132	3.238	30	40	CGEB	
C[C@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	35550	UIGDGSPAKQXHMX-QMMMGPOBSA-N	260.362	3.093	30	40	CGEB	
CCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2	20827397	RSPZWQZHEXADLB-UHFFFAOYSA-N	269.392	3.385	30	40	CGEB	
Cc1ccc(C2=C[C@H](c3ccccc3)[C@@H](C#N)C(=O)N2)cc1	73802	CCCCIIYFFPQMIB-IAGOWNOFSA-N	288.350	3.389	30	40	CGEB	
N#Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1	143458	HUDWXBXUBHMUIL-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
COc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1OC	489782	GQSYGPPHMQKVOE-OVCLIPMQSA-N	298.294	3.026	30	40	CGEB	
N#CCSc1ncnc2sc3c(c12)CCCC3	2680226	KEFNFSQWSYGFTN-UHFFFAOYSA-N	261.375	3.186	30	40	CGEB	
CC1=NN([C@@H](C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	509273	JBXOIBKOZKADTC-ZDUSSCGKSA-N	272.308	3.020	30	40	CGEB	
COc1ccc(CN(C)Cc2cc(C#N)ccc2F)cc1	22515149	IQQITUSGUWRYND-UHFFFAOYSA-N	284.334	3.338	30	40	CGEB	
C#CCOc1cccc(/C=N/NCc2ccccc2Cl)c1	8811609	VOMPKASMURPPHN-XDHOZWIPSA-N	298.773	3.476	30	40	CGEB	
N#Cc1c(CSc2ccccn2)cn2ccccc12	8720625	APTBDOXQUIAMJY-UHFFFAOYSA-N	265.341	3.498	30	40	CGEB	
Cc1ccc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c1	4016258	BKSTYRLMMAIQTD-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ccc(F)cc2F)cc1	5161885	VIFQFXZBLMJRCE-VCHYOVAHSA-N	275.302	3.477	30	40	CGEB	
Cc1cc(/C=N/Nc2c(F)c(F)nc(F)c2F)c(C)[nH]1	7282652	YSKZJAWUWAFFEN-HAVNEIBRSA-N	286.232	3.029	30	40	CGEB	
C#CCN1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O	409040207	FWHMJUHDTZHMFY-NTEUORMPSA-N	285.368	3.281	30	40	CGEB	
CCc1ccc(/N=C/c2ccc(N3CCOCC3)o2)cc1	409018463	HLOAPAGHINRSMH-QGOAFFKASA-N	284.359	3.429	30	40	CGEB	
CCc1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)cc1	223755596	CTDRJELKYJUVPJ-UHFFFAOYSA-N	283.306	3.156	30	40	CGEB	
CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC#N	190684223	KSRFPEDZWMJMDS-UHFFFAOYSA-N	256.271	3.140	30	40	CGEB	
CCCCCCCNCc1c(C)nn(CC)c1F	256053583	SAOGBZZMHFZSME-UHFFFAOYSA-N	255.381	3.411	30	40	CGEB	
COc1cccc(/C=N\Oc2ncnc3ccccc23)c1	5880425	QJARZFWZZXDAHR-GRSHGNNSSA-N	279.299	3.051	30	40	CGEB	
Cc1ccc(C)c(/N=C2\C(=O)Nc3ccccc32)c1	12446993	GXXZJPUXJVSDOW-UHFFFAOYSA-N	250.301	3.376	30	40	CGEB	
CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)S1	13547055	YOWJOZMIOPWLHF-FLIBITNWSA-N	279.386	3.419	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccc(F)cc2)C[C@H]2[C@H]1C2(C)C	100870351	LFGTVYBDYOONMK-SWLSCSKDSA-N	287.334	3.075	30	40	CGEB	
Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1	312177	NHEKJVCIFRKFBA-UHFFFAOYSA-N	285.328	3.462	30	40	CGEB	
Cc1cccc(NC(=O)c2ccc(C#N)cc2)c1C	3482173	JFLAEDOVMIXSJY-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
C=C(C)CNC(=S)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2	6692433	DATPVEKOFAVZNL-WFASDCNBSA-N	266.454	3.338	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccccc2)SC1=S	1664685	BPBFNQGVSCDDTI-LUAWRHEFSA-N	261.371	3.074	30	40	CGEB	
Clc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1	59383194	LAGLSNJXFZFJQT-REZTVBANSA-N	272.695	3.074	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(Nc2ccccc2)s1	3332987	YCWHMWYIBUFRAI-QMMMGPOBSA-N	262.363	3.286	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)Nc1cccc2c1CCCC2	58030054	BUCOUMBATGQVOQ-ZDUSSCGKSA-N	273.376	3.485	30	40	CGEB	
Cc1cc(C)cc(NC(=O)COc2ccccc2C#N)c1	3445463	QQQIRKGINKSXSQ-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1cc(C)c2c(c1)/C(=N\NC(=S)NC(C)C)CCC2	38203730	HXEKOTXDDXCDGO-SDXDJHTJSA-N	289.448	3.216	30	40	CGEB	
N#CCCN(Cc1ccccn1)Cc1c(F)cccc1F	93100718	BSRUIOBPRYDARQ-UHFFFAOYSA-N	287.313	3.276	30	40	CGEB	
N#Cc1cc2c(cc1C#N)N1CCCC[C@@H]1[C@H]1CCCCN21	4575154	BIBNEWIOGPZHKR-HZPDHXFCSA-N	292.386	3.161	30	40	CGEB	
Cc1cccc(COC(=O)c2ccc(C#N)cc2)c1	6638892	HCJDIAPHDGIWPX-UHFFFAOYSA-N	251.285	3.224	30	40	CGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1	5788324	BHWJTAQOMSTWOS-GZTJUZNOSA-N	280.287	3.303	30	40	CGEB	
C/N=C(/NCc1ccccc1)N[C@@H](C)c1ccccc1	72271845	IHBXLRPTZNCFSW-AWEZNQCLSA-N	267.376	3.113	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccncc2)cc1	32779447	QLPGWEBTBAHTBQ-MRXNPFEDSA-N	292.342	3.322	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1ccccc1OC(F)F	57158098	VQUYCQJXXOWCCC-UHFFFAOYSA-N	269.291	3.326	30	40	CGEB	
N#Cc1ccccc1COc1ccc2ccc(=O)oc2c1	3384862	XXYWZRSMTHSOCX-UHFFFAOYSA-N	277.279	3.244	30	40	CGEB	
CCOC(=O)CCCCCC(=O)c1cccc(C#N)c1	2243648	MBKODCQQTWEPFR-UHFFFAOYSA-N	273.332	3.255	30	40	CGEB	
N#CC(C#N)=NNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	4750914	IQSDJQNJRGHEJU-UHFFFAOYSA-N	291.270	3.077	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(NC[C@H]2CCOC2)c1	97096762	AVFKXPKUXRXNAQ-SNVBAGLBSA-N	270.254	3.025	30	40	CGEB	
C#CCCCCCOC(=O)c1ccc(F)c(F)c1	95997378	AURXESHIEWBCLV-UHFFFAOYSA-N	252.260	3.315	30	40	CGEB	
C=CCNc1ncc(-c2cnccn2)c(-c2ccoc2C)n1	72398158	IVMIWZQCMYEYDD-UHFFFAOYSA-N	293.330	3.100	30	40	CGEB	
C[C@H](NC(=O)Nc1ccccc1)c1ccc(C#N)cc1	32912662	WVTXVCNFAAUDOX-LBPRGKRZSA-N	265.316	3.441	30	40	CGEB	
CS(=O)(=O)/N=C(\O)CC1CCC(c2ccccc2)CC1	78715017	QOKWHOVMAJENOC-UHFFFAOYSA-N	295.404	3.267	30	40	CGEB	
CCCCOc1cc(Cl)c(C#N)cc1[N+](=O)[O-]	225726927	BLFIPKPIOOUYGU-UHFFFAOYSA-N	254.673	3.299	30	40	CGEB	
CC[C@@H]1CCCCN1c1nn(-c2ccccc2F)nc1C#N	256046179	DHTCDESVUNHTQQ-GFCCVEGCSA-N	299.353	3.047	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1[N+](=O)[O-]	12598988	NEXUAYDYIZOFSW-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
CC[C@H]1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O	8326496	FFFALUJOOSEHLF-SECBINFHSA-N	272.732	3.108	30	40	CGEB	
C=C1Cn2c(nnc2-c2ccc(Br)cc2)S1	4194879	YZDWBTIYYVQCPK-UHFFFAOYSA-N	294.177	3.327	30	40	CGEB	
N#Cc1cccc(COc2ccc(/C=C/C(=O)O)cc2)c1	20134212	DXTMGUHIHUUOIZ-RMKNXTFCSA-N	279.295	3.235	30	40	CGEB	
C[C@@H](C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1	6037092	AUZUGWXLBGZUPP-ZTMOJVSCSA-N	258.317	3.401	30	40	CGEB	world
N#CCC[C@H](C#N)Cn1c(C(F)(F)F)nc2ccccc21	24988754	JMECDWISVNYKJO-SNVBAGLBSA-N	292.264	3.499	30	40	CGEB	
N#Cc1cccnc1NCCc1ccc(OC(F)F)cc1	39978738	WQVYQSPRKOBFPZ-UHFFFAOYSA-N	289.285	3.209	30	40	CGEB	
CNC(=O)c1cccc(CSc2cccc(C#N)c2)c1	96467367	WVISQIUPAKDDPS-UHFFFAOYSA-N	282.368	3.210	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2cccs2)nc1C	32193437	YDORJOPJGZLIQA-UHFFFAOYSA-N	258.346	3.034	30	40	CGEB	
C#CCOc1ccc(CNc2ccc(OC)cc2)cc1OC	409116456	KHBCEZPWAMWLBZ-UHFFFAOYSA-N	297.354	3.328	30	40	CGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C[C@]43C)[C@@H]1CCC(=O)O2	4758215	RTTQARJXLDHUQT-FZMWSMFESA-N	288.387	3.424	30	40	CGEB	biogenic
C=CCOc1ccc(C(=O)NCc2cccc(C)c2)cc1	30873910	BNVUDMNZIJHOSH-UHFFFAOYSA-N	281.355	3.490	30	40	CGEB	
O=C(NO)c1ccc(-c2cc(Cl)ccc2Cl)o1	226290215	GVWVQYLIDZEMSK-UHFFFAOYSA-N	272.087	3.372	30	40	CGEB	
Cc1ccc(/N=N/c2c(C)nn3c(C)c(C#N)nnc23)cc1	5793990	OWMCZHJUWSQABE-HTXNQAPBSA-N	291.318	3.337	30	40	CGEB	
Cc1[nH]c(/N=C/c2ccc(N(C)C)cc2)c(C#N)c1C	17175919	KKCRDHAXOFDATR-VCHYOVAHSA-N	266.348	3.320	30	40	CGEB	
CN(C)CCS/C(=N/c1ccccc1)N1C=COC=C1	1635203	KBKUZTBAYJVLAP-FOCLMDBBSA-N	289.404	3.244	30	40	CGEB	
CC[C@@H]1S/C(=N\c2ccc3ccccc3c2)NC1=O	6870813	QWKOKRMZOAFBCC-ZDUSSCGKSA-N	270.357	3.469	30	40	CGEB	
N#CCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O	19798728	OZJWYWSUAHEYHM-FLIBITNWSA-N	292.747	3.290	30	40	CGEB	
C=CCN1C[C@H](C)[C@@H](OC(=O)c2ccccc2)C[C@@H]1C	13540877	GCJXHLAUPMDQPQ-DZKIICNBSA-N	273.376	3.128	30	40	CGEB	
C[C@@H](NC[C@](C)(O)c1ccccc1)c1ccc(C#N)cc1	52097890	FDXWTFFSNQIAIE-KDOFPFPSSA-N	280.371	3.117	30	40	CGEB	
Cc1ccc(/C(N)=N/OC(=O)c2ccc(C)c(C)c2)cc1	12655318	UVOPJFUTHNDTBB-UHFFFAOYSA-N	282.343	3.089	30	40	CGEB	
COc1ccc(CNc2nc(Cl)c(C#N)s2)cc1	4107377	GHRVXKMYEREZLA-UHFFFAOYSA-N	279.752	3.289	30	40	CGEB	
C=CCSc1nc(O)c([C@@H](C)CCC)c(=O)n1CC	13957299	DLVAXEMZYAXRRM-JTQLQIEISA-N	282.409	3.151	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2ccccc2F)s1	6836779	CKAITFIKGGXPLA-UHFFFAOYSA-N	295.364	3.208	30	40	CGEB	
Cc1c(C(=O)O[C@@H](C)C#N)oc2ccc(Cl)cc12	7457702	WSCMECDBACWGEU-ZETCQYMHSA-N	263.680	3.464	30	40	CGEB	
CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccco1	409178181	JOONWBVMSGLACH-MDZDMXLPSA-N	285.299	3.265	30	40	CGEB	
C=CCN(CC=C)C(=O)c1nnsc1-c1ccc(C)cc1	72240041	NDSKNIYFROUHHQ-UHFFFAOYSA-N	299.399	3.328	30	40	CGEB	
C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1	96056385	PIIWGSUJZQBISD-BZUAXINKSA-N	293.432	3.073	30	40	CGEB	
C/C=N\N(C)c1cc(C(F)(F)F)cc(Cl)n1	91695046	QZNOLDNIKHUKHN-BNNQUZSASA-N	251.639	3.196	30	40	CGEB	
CC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21	1439928	IIBHOXQOBPYWFK-ZZEZOPTASA-N	293.370	3.454	30	40	CGEB	
COc1ccccc1NC(=O)N[C@H](C)c1ccc(C#N)cc1	36397967	YKEIWFJVGSFWKI-GFCCVEGCSA-N	295.342	3.450	30	40	CGEB	
N#CCC[C@@H](C#N)CN1C(=O)c2cccc3cccc1c23	32808997	DFHFQAIGBKIDBI-LBPRGKRZSA-N	275.311	3.244	30	40	CGEB	
C=CCN1C(=O)[C@@]2(Nc3ccccc3CO2)c2ccccc21	10157826	ADJUVVRMDCHSPW-GOSISDBHSA-N	292.338	3.014	30	40	CGEB	
CC(=O)/C(=C/c1ccccc1O)C(=O)Nc1ccccc1C	8653085	OICCOCINNFRHHF-PTNGSMBKSA-N	295.338	3.312	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/Nc1nccs1	4387927	OKZIDZZTEGNICL-AWNIVKPZSA-N	298.165	3.057	30	40	CGEB	
CN(C)c1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1	408963886	PWBKGOOHHGAVIL-YBEGLDIGSA-N	285.303	3.117	30	40	CGEB	
C[C@@H](c1ccncc1)N(C)Cc1ccc(C#N)cc1F	95977277	MGVCSQUTBDEOOY-LBPRGKRZSA-N	269.323	3.285	30	40	CGEB	
Cc1cc(C=NO)c(C)n1-c1ccc2ncccc2c1	408966909	OXYBPBKVLMFBBW-UHFFFAOYSA-N	265.316	3.450	30	40	CGEB	
N#Cc1cc2ccccc2nc1N1C[C@H]2CCC[C@H]2C1	148319429	NTHLMBHDUSVMAS-OKILXGFUSA-N	263.344	3.343	30	40	CGEB	
O=C1CCCCC/C1=C\Nc1ccc2c(c1)OCO2	33751617	BCYISFKBPYLWSX-PKNBQFBNSA-N	259.305	3.244	30	40	CGEB	
CC1=CCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	245241301	ZXNXVOCHKYFGJT-UHFFFAOYSA-N	276.252	3.011	30	40	CGEB	
CN(C(=O)Cc1ccc(Cl)cc1Cl)C1(C#N)CCC1	49314240	GBGUMLZPOJLPPE-UHFFFAOYSA-N	297.185	3.441	30	40	CGEB	
Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1C	3603809	UKWYRDKBWSRJEX-UHFFFAOYSA-N	264.328	3.356	30	40	CGEB	
CCCCCCCCSc1nc2ncc(C=O)cn2n1	1738810281	ABVFMSLDSVKOQK-UHFFFAOYSA-N	292.408	3.389	30	40	CGEB	
CC(=O)c1cccc(OCc2ccccc2C#N)c1	15552478	WXFCMXLDMBFQMQ-UHFFFAOYSA-N	251.285	3.340	30	40	CGEB	
COc1ccc(Cl)c2c(Cl)c(C#N)cnc12	19432746	RUSBOUWYRVJBCN-UHFFFAOYSA-N	253.088	3.422	30	40	CGEB	
CCCCCCCNC(=O)c1c(OC)cccc1OC	2742388	SYTYSARPXPSJOH-UHFFFAOYSA-N	279.380	3.404	30	40	CGEB	
C/[N+]([O-])=C/c1ccc2cccc(OCc3ccccc3)c2n1	6904426	MWJMBJRASWFSBS-NDENLUEZSA-N	292.338	3.373	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OC(=O)c1ccccc1	7689369	YLQXJLOCUOMFOE-UHFFFAOYSA-N	287.702	3.439	30	40	CGEB	
N#CCCN1CCC[C@@H]1[C@@H]1CCCN1Cc1ccccc1	106581662	CHGXEVRQFKERKR-MSOLQXFVSA-N	283.419	3.029	30	40	CGEB	
COCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1	44602999	BLRURFXZPKCIEX-JXMROGBWSA-N	284.311	3.271	30	40	CGEB	
Cc1cc(C)c(-n2c(C)c(C)c(C#N)c2N)c(C)c1	2541794	DIQBKQWMTLZBOB-UHFFFAOYSA-N	253.349	3.473	30	40	CGEB	
[O-]/[N+](=C\c1ccccc1)Cc1ccc(Br)o1	12959464	IBNRTPQJFLEKMG-ZSOIEALJSA-N	280.121	3.172	30	40	CGEB	
C/C(Nc1ccccc1N)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	3999189	HWHNCCMCOLZUAA-GGHFEUGWSA-N	256.349	3.200	30	40	CGEB	biogenic
C=CCOc1ncc2c(c1C#N)N(Cc1ccccc1)CC2	20506623	XVBCSHSQZMIKFA-UHFFFAOYSA-N	291.354	3.081	30	40	CGEB	
N#CC[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21	218748476	AVYKKHWUPDRKJE-HNNXBMFYSA-N	262.312	3.231	30	40	CGEB	
N#Cc1cn(CC2CCC2)c2ccc(Cl)cc2c1=O	89807116	MVOJQEIXPLNUNI-UHFFFAOYSA-N	272.735	3.327	30	40	CGEB	
N#Cc1cc(Br)c(Cl)nc1C1CC1	96510655	MSNXGGRZZRKUSJ-UHFFFAOYSA-N	257.518	3.247	30	40	CGEB	
C=CCO[C@H]1CCN(Cc2ccoc2)[C@H]1Cc1cccnc1	96200530	ACAPPZPELUNMLC-ROUUACIJSA-N	298.386	3.063	30	40	CGEB	
CN(C)c1ccc(C#CC#Cc2ccc(N(C)C)cc2)cc1	5334177	AHNXRUHUAFOWER-UHFFFAOYSA-N	288.394	3.222	30	40	CGEB	
C=CCNc1nnc(SCc2ccc(C#N)cc2)s1	5784943	AJPAPJJTLUSFEA-UHFFFAOYSA-N	288.401	3.300	30	40	CGEB	
N#Cc1cccc(CNCCc2ccc(F)cc2)c1	19904046	UDBGFCYCLPILBO-UHFFFAOYSA-N	254.308	3.030	30	40	CGEB	
N#CCOc1ccc(Nc2nccc(C(F)(F)F)n2)cc1	29379343	VARLXLSKIQTEMU-UHFFFAOYSA-N	294.236	3.141	30	40	CGEB	
N#Cc1cccnc1N[C@@H]1CCOc2ccc(F)cc21	68765319	SLBVVMSODKOEPX-CYBMUJFWSA-N	269.279	3.028	30	40	CGEB	
COC(=O)[C@H](CC#N)c1ccc(Cl)c(Cl)c1	1565504685	NJESAXMFOBYPDG-MRVPVSSYSA-N	258.104	3.164	30	40	CGEB	
C=CCN1C[C@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C	102774946	GCJXHLAUPMDQPQ-OFQRWUPVSA-N	273.376	3.128	30	40	CGEB	
O=C1c2ccccc2C(=O)C1/C=N\c1ccccc1F	100947754	UGIHRADPDNYNIB-NVMNQCDNSA-N	267.259	3.223	30	40	CGEB	
CCOc1ccccc1C/N=C/c1cccc(OC)c1O	102821362	LEYQXRRXBNVNNY-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
COC(=O)[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1	9355852	PZYQNNPFRWEICW-JKSUJKDBSA-N	265.312	3.251	30	40	CGEB	
C=CCO[C@H](C)C(=O)N[C@@H](c1ccc(OC)cc1)C(C)C	58087624	PXWHMWPFMLBDDB-CZUORRHYSA-N	291.391	3.100	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)cc1	5569307	PRFCNGYBPOMYNU-OVCLIPMQSA-N	289.222	3.393	30	40	CGEB	
CN(C(=O)Cc1cc(Cl)ccc1Cl)C1(C#N)CCC1	69414810	GJXANKQEROKACG-UHFFFAOYSA-N	297.185	3.441	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	75128042	YNVVUSRHQHAHPU-UHFFFAOYSA-N	293.323	3.033	30	40	CGEB	
C=CCOC/C=C\CCOCC/C=C\COCC=C	33794102	YCKOBIUWHRQXFT-SFECMWDFSA-N	266.381	3.301	30	40	CGEB	
Cc1cc(N/N=C\c2cccnc2)c2ccccc2n1	31760519	VNHUQCSCGKYMTI-WQRHYEAKSA-N	262.316	3.384	30	40	CGEB	
CCN(C)Cc1cccc(CNc2cc(C#N)ccn2)c1	283681679	XTPSORHGWHLVPO-UHFFFAOYSA-N	280.375	3.017	30	40	CGEB	
Cc1oncc1CN1CCC(C#N)(c2ccccc2)CC1	575413969	DXOZWHOIXOIREU-UHFFFAOYSA-N	281.359	3.040	30	40	CGEB	
CC(/C=C/c1ccccc1)=N\n1c(C)cc(C)c(C#N)c1=O	75981	CTPBOEUASSNWDP-VZDLKAQZSA-N	291.354	3.274	30	40	CGEB	
COc1ccccc1NC(=O)[C@H](C#N)Cc1cccs1	419739	PCYVNTHHGLNUTG-NSHDSACASA-N	286.356	3.078	30	40	CGEB	
CCC1CC(=O)C(=CNc2cc(F)cc(F)c2)C(=O)C1	2543619	DIJTVUNBZHAFFT-UHFFFAOYSA-N	279.286	3.219	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2cccs2)s1	7594430	BYCZZGXOVAQAIB-UHFFFAOYSA-N	283.403	3.130	30	40	CGEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(C#N)cc1	108384337	FCSQXSJDNXTKMF-SILNSSARSA-N	260.300	3.480	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@@](C)(C#N)C(C)C)cc1	11400310	WPDFODQNUZRSFJ-HNNXBMFYSA-N	276.405	3.142	30	40	CGEB	
COc1ccc(Nc2nnc(S[C@H](C)C#N)s2)cc1	3500471	GPPBJJWEWQFNAE-MRVPVSSYSA-N	292.389	3.294	30	40	CGEB	
CCNc1oc(COc2ccc(Cl)cc2)nc1C#N	4559618	YZIXLBYDBNOQIV-UHFFFAOYSA-N	277.711	3.210	30	40	CGEB	
COc1ccsc1C(=O)N(CCC#N)CC(C)(C)C	79352461	OYIXNWXZHNRXGS-UHFFFAOYSA-N	280.393	3.159	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C#N)c1	5830252	XAHIGEOCQAWSKF-CYBMUJFWSA-N	280.327	3.273	30	40	CGEB	
CS/C(=N\C#N)S/C=C/C(=O)c1ccc(F)cc1	5515279	SUSRZLXOIFIMNI-SIKOUFMJSA-N	280.349	3.455	30	40	CGEB	
CCn1c(SCC#N)nnc1-c1cccc(Cl)c1	4800562	HMQOBNSFTWZYFI-UHFFFAOYSA-N	278.768	3.234	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1cnn(-c2ccccc2)c1	71921852	WPCUBUCNABUMRG-UHFFFAOYSA-N	284.363	3.302	30	40	CGEB	
N#CCCn1nc(-c2cccs2)c2ccccc2c1=O	12947327	ORZITMCZWYFSAX-UHFFFAOYSA-N	281.340	3.039	30	40	CGEB	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NN	5053464	WORMZDNUFFKFAV-UHFFFAOYSA-N	293.374	3.296	30	40	CGEB	
C#CCOc1ccccc1CNCCc1ccc(OC)cc1	6558945	VCLSCZUJOLVRGR-UHFFFAOYSA-N	295.382	3.040	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(C#N)c1	8268450	QZMVCMHBRYWEBG-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
CC#CCNC(=O)Nc1ccc2c3c(cccc13)CC2	95946257	XWDFIPRFWZPRKI-UHFFFAOYSA-N	264.328	3.083	30	40	CGEB	
N#CC[C@@H]1CCCCN1C(=O)OCc1ccccc1	199812402	HAPQYFAEVMNKNZ-AWEZNQCLSA-N	258.321	3.091	30	40	CGEB	
FC(F)(F)C(F)(F)[C@](F)(C[C@@H]1CO1)C(F)(F)F	95682104	SYBLPUZYAVFTTM-QWWZWVQMSA-N	276.098	3.244	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccccc1OCCC	96319250	SBZMPKHAYBLQCP-UHFFFAOYSA-N	259.349	3.290	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631968	OMKHWXFZYVFIQU-SUMWQHHRSA-N	276.376	3.243	30	40	CGEB	
O=C(O)/C(Cl)=C(Cl)/C=N/Nc1ccc(F)cc1F	153070	JVSAIQZRMWSIHM-MGQZHFHKSA-N	295.072	3.136	30	40	CGEB	
C=CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16927833	GPQMLCSRONPNAG-UKTHLTGXSA-N	278.268	3.257	30	40	CGEB	
CC(C)(C)/C(Cn1cnc(Cl)c1Cl)=N\O	100684273	GZGPHHGRJAAMLM-MLPAPPSSSA-N	250.129	3.066	30	40	CGEB	
CC1(C)CC(=O)C/C(=N\NC(=S)Nc2ccccc2)C1	100021093	HGOMMLQNXYMRPM-SFQUDFHCSA-N	289.404	3.108	30	40	CGEB	
NC(=O)c1cccc(/N=C/c2ccccc2Cl)c1	297842	OXVHUDZOYAPTHK-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
CCCCCCCC(=O)Nc1nnc2cc(C)ccn12	101576392	RMOUFIDUZQPATO-UHFFFAOYSA-N	274.368	3.337	30	40	CGEB	
Cc1ccc(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(=O)N2)cc1	73799	CCCCIIYFFPQMIB-IRXDYDNUSA-N	288.350	3.389	30	40	CGEB	
CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)NC2(C#N)CC2)cc1	77002904	AVVJRMYLKDBIFQ-GJZGRUSLSA-N	268.360	3.086	30	40	CGEB	
CCCCCCCCS(=O)(=O)CCSC(C)=O	3159932	LXUVRIOFMUSPMB-UHFFFAOYSA-N	280.455	3.041	30	40	CGEB	
COc1ccc(/C(C)=N/N=c2\[nH]c(C)c(C)s2)cc1	27837812	PBLWPPYSVUSERG-MHWRWJLKSA-N	275.377	3.027	30	40	CGEB	
N#CCCCC(=O)c1cccc(Br)c1	2567550	IDFOKMZILFRNAC-UHFFFAOYSA-N	252.111	3.326	30	40	CGEB	
O=C(/C=C/c1ccc2nccnc2c1)c1ccco1	13014136	QQCUKRZHCYQLQL-GQCTYLIASA-N	250.257	3.119	30	40	CGEB	
CO[C@@H]1C=C[C@@H](C)[C@@](C)(c2ccccc2)C1(C#N)C#N	17241812	HSQRNZAXHVEEGQ-BMFZPTHFSA-N	266.344	3.199	30	40	CGEB	
O=C1C=C(NCc2ccco2)C[C@H](c2ccccc2)C1	4131602	AJWJYBONRKVZBA-AWEZNQCLSA-N	267.328	3.400	30	40	CGEB	
Cc1ccc(C)c(NCC(=O)Nc2ccc(CC#N)cc2)c1	15288117	FYOCAEVNMHYAEU-UHFFFAOYSA-N	293.370	3.420	30	40	CGEB	
C=CCNC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1	71892651	CGHDYUADMQHNLW-UHFFFAOYSA-N	286.335	3.168	30	40	CGEB	
C#CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O	1148133	UBKKCGFQIARJCF-FLIBITNWSA-N	277.732	3.010	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1	18069001	BBUGRZJWRBZPMS-YDDPGSGASA-N	296.370	3.012	30	40	CGEB	
COc1ccc([C@@H]2O[C@@]23CCc2ccccc2C3=O)cc1	163811	CBVVFQBKKXIOPB-ZWKOTPCHSA-N	280.323	3.334	30	40	CGEB	
CN(/N=C/c1ccccc1)C(=S)NCc1ccccc1	8042600	LVTWUOHAQHKNTN-QGOAFFKASA-N	283.400	3.027	30	40	CGEB	
Cc1cc(C)c(/C=N/n2c(C)cc(C)c(C#N)c2=O)c(C)c1	357638	RVAWCIVCQXQAJS-KEBDBYFISA-N	293.370	3.144	30	40	CGEB	
Cc1ccc(C2=C[C@@H](c3ccccc3)[C@@H](C#N)C(=O)N2)cc1	73796	CCCCIIYFFPQMIB-DLBZAZTESA-N	288.350	3.389	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1	65787	CYYSNPRYXVAWJN-UHFFFAOYSA-N	253.305	3.122	30	40	CGEB	
COc1ccc(OC)c([C@H](C)NCc2ccc(C#N)cc2)c1	52712201	IWHOHDXGLXYAFY-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc(O)cc1	51074670	WPLQKBTZHGSZFF-ZDLGFXPLSA-N	266.304	3.105	30	40	CGEB	
CCn1c(C)cc(/C=N\c2ccc(OC)nc2)c1C	409094355	DHVHSWYKIRYWAG-SXGWCWSVSA-N	257.337	3.279	30	40	CGEB	
N#Cc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1	14176310	JVGZCWLQVIBTJI-NVNXTCNLSA-N	292.269	3.042	30	40	CGEB	
Cc1cccc(NCC(=O)Nc2cccc(C#N)c2)c1C	7776986	SMZHVDDUULIOGT-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
COc1cc(C)c(/C=N/c2ccc(O)cc2)cc1OC	408549772	YURYNDGILDDOKF-LICLKQGHSA-N	271.316	3.468	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1nc(C)cs1	225306263	HJKYBDOLQNWKMJ-UHFFFAOYSA-N	296.193	3.439	30	40	CGEB	
COc1ccc(C)c(/N=C/c2cccc(OC)c2O)c1	44835917	ALIAHAIMZCLHOW-LICLKQGHSA-N	271.316	3.468	30	40	CGEB	
COCC1=C(B2OC(C)(C)C(C)(C)O2)CCCC1	1857794068	HKXQLLZYLHLBEZ-UHFFFAOYSA-N	252.163	3.135	30	40	CGEB	
O=C1/C(=C/c2ccc(O)c(O)c2)CCc2ccccc21	17354522	WDGCEVWFRVNANF-UKTHLTGXSA-N	266.296	3.310	30	40	CGEB	
COc1cc(/C=N/Nc2ccccc2)ccc1OCC#N	6229927	ACYZCDAIBWNFCM-LDADJPATSA-N	281.315	3.044	30	40	CGEB	
C(=N/Cc1ccco1)\c1ccc(OC2CSC2)cc1	48220	JVAQNZCKTIAMQL-LZYBPNLTSA-N	273.357	3.393	30	40	CGEB	
NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1	297549	LZSTUHLVQSBCKL-RGVLZGJSSA-N	290.322	3.395	30	40	CGEB	
COc1ccc([C@H](C#N)c2ccc([N+](=O)[O-])cc2)cc1	1598817	OMSWKLSTNUQNGN-OAHLLOKOSA-N	268.272	3.259	30	40	CGEB	
CC(C)Cc1c(C#N)c(C#N)c(N)n1Cc1ccccc1	1647962	XOOVGZOPZCXMCG-UHFFFAOYSA-N	278.359	3.060	30	40	CGEB	
C[C@H](Nc1ncccc1C#N)c1ccc(F)c(F)c1	25280406	JGIKQQLFBLQDMP-VIFPVBQESA-N	259.259	3.405	30	40	CGEB	
CN(C)c1cccc([C@H]2CCCN2C[C@@H](C#N)CCC#N)c1	107145039	BCQPAFRDZHJZTD-CRAIPNDOSA-N	296.418	3.333	30	40	CGEB	
N#CCc1nc(C(c2ccccc2)c2ccccc2)no1	4206111	CBJIYVLYWQOWAF-UHFFFAOYSA-N	275.311	3.316	30	40	CGEB	
C=CCn1c([C@H](CCC(C)C)C[C@@H](C)O)n[nH]c1=S	4507318	WIXCHPJNAUNGIL-VXGBXAGGSA-N	283.441	3.417	30	40	CGEB	
CCOc1cccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)c1O	6539392	FTEVQEDNQWHMKG-VYBPFTPOSA-N	276.380	3.388	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1	15518683	ALKYQNXMBOFWRU-ZBFHGGJFSA-N	268.360	3.353	30	40	CGEB	
Cc1c(N[C@@H](C)c2ccccn2)cc(C#N)cc1[N+](=O)[O-]	68658922	UDLFLUFEBBXIOH-NSHDSACASA-N	282.303	3.343	30	40	CGEB	
C=CCOc1cccc(/C=N/NCc2ccccc2OC)c1	20762583	WOFLNUMMVAPYJT-CPNJWEJPSA-N	296.370	3.384	30	40	CGEB	
CC#CCCNC(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1	95996797	JDSKMDXNVLPQFI-UHFFFAOYSA-N	295.338	3.292	30	40	CGEB	
O=C1/C(=N\Nc2ccc(O)cc2)Sc2ccccc21	139580576	OCYWMUBKEOSRKQ-JQIJEIRASA-N	270.313	3.106	30	40	CGEB	
C[C@H](C#N)OCCC(F)(C(F)(F)F)C(F)(F)F	1083811094	VTGRVVURUMWYPI-RXMQYKEDSA-N	267.144	3.138	30	40	CGEB	
C[C@@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1	71918576	AGUOKWSOEMPAHD-LLVKDONJSA-N	268.341	3.317	30	40	CGEB	
Cc1cn(Cc2ccccc2OC(F)F)cc1C#N	79104323	YRITXLNLQLEWNB-UHFFFAOYSA-N	262.259	3.318	30	40	CGEB	
N#Cc1cccc(CN[C@H]2CCOc3ccccc32)c1	22816801	QYFPTQWUVRVNPB-INIZCTEOSA-N	264.328	3.172	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1N1CCCCC1	129918	OELFWDJUJHELFS-UHFFFAOYSA-N	253.305	3.204	30	40	CGEB	
N#Cc1c(N)nc2c(c1-c1ccccc1F)CCCC2	20502284	MIMKSTIZVFIOFF-UHFFFAOYSA-N	267.307	3.220	30	40	CGEB	
C[C@@H](c1cccs1)N(C)CC(=O)Nc1ccc(C#N)cc1	8746131	MRDDUQGQBMTDSG-LBPRGKRZSA-N	299.399	3.251	30	40	CGEB	
O=C(C[n+]1ccccc1)N(c1ccccc1)c1ccccc1	4129290	WABOOOSCRIBXBT-UHFFFAOYSA-N	289.358	3.339	30	40	CGEB	
C/C(Nc1ccccc1O)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	100094415	MVIFPORDNBDLFA-GGHFEUGWSA-N	257.333	3.323	30	40	CGEB	biogenic
CC1=C/C(=N\Br)C=C/C1=N\Br	104224444	MJDSYTLERJVQDQ-NAKBGQTNSA-N	277.947	3.004	30	40	CGEB	
O=C(C/C=N\OC(=O)Nc1ccccc1)Nc1ccccc1	12960212	XTQNMADRVRGJPB-ATVHPVEESA-N	297.314	3.250	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cc(F)c(F)cc2Cl)nc1	75091894	YMDJDCOUFASWFB-UHFFFAOYSA-N	293.660	3.137	30	40	CGEB	
Cc1c(CNC(=O)C2(C#N)CCCC2)oc2ccccc12	79357978	VYUTWISERJZFNT-UHFFFAOYSA-N	282.343	3.441	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCCc2ccccc21	33785989	BZRNIJLEVPXUQP-MLOUTNQZSA-N	256.349	3.068	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Oc1cccc(C(C)(C)C)c1	39995767	YLNNYCSTWNSYAZ-GFCCVEGCSA-N	261.365	3.054	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)CO1	42331927	PPWACEXDEIDWJM-YOEHRIQHSA-N	289.375	3.312	30	40	CGEB	
C=CCOc1c(C(=O)O)cc(C(C)(C)C)cc1[N+](=O)[O-]	225284479	IYMDLSDWCFSRKB-UHFFFAOYSA-N	279.292	3.155	30	40	CGEB	
CCn1nc(OCc2cccc3ccccc23)c(C#N)c1N	225830379	MVKVOIKBMKPFCD-UHFFFAOYSA-N	292.342	3.089	30	40	CGEB	
N#Cc1c(S)nc(-c2ccccc2)c2c1CCC2	95117592	KUVLCIPGSGVBDN-UHFFFAOYSA-N	252.342	3.398	30	40	CGEB	
O=C(/C=C/c1ccccc1O)c1ccc([N+](=O)[O-])cc1	5723277	USKFJPLTNCKQRC-JXMROGBWSA-N	269.256	3.197	30	40	CGEB	
COC(=O)[C@@](C)(/N=C/c1ccccc1)c1ccccc1	17751468	TXWAZSTVJZXZAH-NAVNFMRLSA-N	267.328	3.194	30	40	CGEB	
CCCCN1C(=O)/C(=N\Nc2ccccn2)c2ccccc21	102407265	VLGHHSTWKMTWOG-SILNSSARSA-N	294.358	3.045	30	40	CGEB	
COc1ccc(N[C@H](C#N)c2ccc(OC)cc2)cc1	479556	IUJLETQHHUEXBW-MRXNPFEDSA-N	268.316	3.381	30	40	CGEB	
C[C@@H]1C[C@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1	42622036	RAKBIQARDZJBKX-CXAGYDPISA-N	276.339	3.076	30	40	CGEB	
Cc1noc(C)c1CS/C(N)=N/CCc1ccccc1	25864552	RIZWKKIYBCODQE-UHFFFAOYSA-N	289.404	3.082	30	40	CGEB	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N/O)C2=O	101052700	IRFSYLYJKJQLIR-NPNZKVAESA-N	299.370	3.258	30	40	CGEB	
N#Cc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1	4717176	FOSRPTZGRLXXAU-MRXNPFEDSA-N	291.310	3.448	30	40	CGEB	
N#CC1CCN(C(=O)/C=C/c2ccnc3ccccc23)CC1	95398291	VHEDHRDLUFHTOT-AATRIKPKSA-N	291.354	3.010	30	40	CGEB	
N#CCN(CCc1ccccc1)CCc1ccccc1	31923583	QMAAHHBWGBSMDD-UHFFFAOYSA-N	264.372	3.297	30	40	CGEB	
N#CC1(NC(=O)CSc2ccccc2F)CCCCC1	7651214	AKCXTUHEQOJIAY-UHFFFAOYSA-N	292.379	3.260	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@H]2CCC[C@H](C)C2)c1	43982025	PKIAHRYNNYLOFK-JSGCOSHPSA-N	256.349	3.368	30	40	CGEB	
CC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1	225791162	JUCUNIQIIOIYIX-INIZCTEOSA-N	290.363	3.099	30	40	CGEB	
Fc1ccccc1CCNCC#Cc1ccccc1	16451165	JZBYMRCSGVFSLZ-UHFFFAOYSA-N	253.320	3.010	30	40	CGEB	
C#CCOc1ccc(/C=C/C2=CCN(C)CC2)cc1OCC	12154298	YDGBJWLQRJHSLU-VOTSOKGWSA-N	297.398	3.372	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(O)cc1	12338418	AZEHEBLLFINCCX-LREOWRDNSA-N	268.268	3.017	30	40	CGEB	
Cc1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1	14134295	VSKFCTDIAHHZIC-CXUHLZMHSA-N	266.304	3.023	30	40	CGEB	
CC1=C(C)/C(=N\C(=O)c2cccc(C)c2)C=CC1=O	16779808	RWSLSCHJMFBAGC-VKAVYKQESA-N	253.301	3.052	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc3ccccc3[nH]2)c1	32900729	ZPLCRRYYIDYJCF-UHFFFAOYSA-N	260.296	3.402	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cncc(Cl)c1	77986031	IPGSRQQHTCEGKM-UHFFFAOYSA-N	275.651	3.307	30	40	CGEB	
C=CCSc1nnc2c(n1)[nH]c1ccc(CC)cc12	2481994	GJGCZRZJAFCXRV-UHFFFAOYSA-N	270.361	3.347	30	40	CGEB	
O=[N+]([O-])c1cc(/N=C/c2cccc(O)c2O)ccc1Cl	566857	NWWNPQXZXBTLIY-VIZOYTHASA-N	292.678	3.410	30	40	CGEB	
CCCC(Nc1ccc(N)cc1)=C1C(=O)CCCC1=O	6016188	IZNTWRZKTGVUCG-UHFFFAOYSA-N	272.348	3.057	30	40	CGEB	
N#Cc1ccccc1/C=C/C(=O)Nc1ccccc1C#N	8735734	RJSLMHLUNLNJEK-MDZDMXLPSA-N	273.295	3.082	30	40	CGEB	
C=CCSCC(=O)Nc1ccc2[nH]c(C)cc2c1	48699139	NGXZDMLMHSQQTF-UHFFFAOYSA-N	260.362	3.334	30	40	CGEB	
N#CCCN(C(=S)Nc1cccnc1)c1ccccc1	3627841	YRFFEQKOVRIBBN-UHFFFAOYSA-N	282.372	3.199	30	40	CGEB	
Cc1cc(/C=C/C(=O)c2c(C)nn(C)c2C)cc(C)c1O	64926116	TWXVDIXGVLHKLU-VOTSOKGWSA-N	284.359	3.255	30	40	CGEB	
O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O	7089644	SQKUATVLPMTXAZ-MDZDMXLPSA-N	286.714	3.302	30	40	CGEB	
Cc1cc(CSc2nc(C)c(C)c(C)c2C#N)on1	24419819	HBLBSXFPLYFWQX-UHFFFAOYSA-N	273.361	3.467	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)c(C)c1	408771638	IJVSYEQFTPTQCZ-VCHYOVAHSA-N	284.359	3.488	30	40	CGEB	
O=C(c1cc(F)ccc1F)C(F)(F)C(F)(F)F	236158914	ZEQXTCWPZOKPAY-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
N#Cc1ccc(C(F)(F)Br)nc1Cl	1848350301	GSEWRENMSBCXSX-UHFFFAOYSA-N	267.460	3.051	30	40	CGEB	
CS/C(=N/Cc1ccco1)N1C[C@H](C)C[C@@H](C)C1	100418779	MLNAIGBVMQKLCU-GHMKZFAXSA-N	266.410	3.477	30	40	CGEB	
CCOc1ncccc1CNc1cccc(F)c1C#N	32779282	CJLJKJVFCSJNEH-UHFFFAOYSA-N	271.295	3.103	30	40	CGEB	
COc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(F)cc2)cc1	419721	JOTIZAXABLKEQP-ZDUSSCGKSA-N	298.317	3.155	30	40	CGEB	
CN(C)CCS/C(=N\c1ccccc1)N1C=COC=C1	102950581	KBKUZTBAYJVLAP-NXVVXOECSA-N	289.404	3.244	30	40	CGEB	
CCC/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])OC	100988569	XVTOLWMYTWZTHK-KAMYIIQDSA-N	271.704	3.420	30	40	CGEB	
C=CCc1cc(CO)cc(OC)c1OCc1ccccc1	409112423	GFLVYLDDMJOVFJ-UHFFFAOYSA-N	284.355	3.495	30	40	CGEB	
C[C@H](C#N)CNC(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1	71915494	LITCMVXKLSAJLE-GHMZBOCLSA-N	298.308	3.160	30	40	CGEB	
C=CCc1cc(C(=O)NCc2ccccc2)ccc1OC	408705919	QHKLZYDGQSNHQY-UHFFFAOYSA-N	281.355	3.354	30	40	CGEB	
C[C@H](c1ccc(Cl)cc1)[S@@](=O)CCCC#N	123449327	GWGBSKZHPKJGTO-QLJPJBMISA-N	255.770	3.453	30	40	CGEB	
Cc1cccc(Oc2c(N)cc(C#N)n2C[C@H]2CCCO2)c1	225879982	IRIDAGYLQCFWOR-OAHLLOKOSA-N	297.358	3.222	30	40	CGEB	
CC1(C)OB(c2cc(-c3ccccc3F)co2)OC1(C)C	198093710	RUQUHLZNRBHYPB-UHFFFAOYSA-N	288.127	3.385	30	40	CGEB	
C=C(C)CN[C@H](C)c1ccc(N2CCCC2=O)cc1	96491304	JSKJLFBUAFXVER-CYBMUJFWSA-N	258.365	3.040	30	40	CGEB	
CC1(C)OB(c2ccnc3ccc(Cl)cc23)OC1(C)C	1503999316	DEUUWLAOCJJKBT-UHFFFAOYSA-N	289.571	3.187	30	40	CGEB	
CCO/N=C(\CNC(=O)Oc1ccccc1)c1ccccc1	5190535	KCNNHDAHTPMTAE-KNTRCKAVSA-N	298.342	3.216	30	40	CGEB	
CCCn1nnnc1/N=C/c1ccc(Cl)cc1Cl	6139063	VVKMQAVXOXBADE-VGOFMYFVSA-N	284.150	3.141	30	40	CGEB	
O=C1c2ccccc2CCC[C@]12O[C@@H]2c1ccccn1	13283805	UWWBQODQYICANK-SJORKVTESA-N	265.312	3.111	30	40	CGEB	
Cc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1	555418	QXZNESCXUNIAHK-UHFFFAOYSA-N	289.338	3.460	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1	40357700	HLDAIYAWKLLPDE-LBPRGKRZSA-N	271.147	3.415	30	40	CGEB	
CCCCCCCCC[C@H]1OC[C@H](COC(C)=O)O1	1674918	DEBZHLHXSAVVNB-GJZGRUSLSA-N	272.385	3.432	30	40	CGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2ccccc2C)N=C1C	103017556	NGMVJZIRSIMVNW-XDJHFCHBSA-N	285.347	3.075	30	40	CGEB	
Cc1cc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1	4687656	NCZZNLQVVNHNDK-UHFFFAOYSA-N	289.338	3.460	30	40	CGEB	
C=CCN(CC=C)c1ccc(Br)cn1	42388567	FFOVPWZZBVPOKA-UHFFFAOYSA-N	253.143	3.023	30	40	CGEB	
N#[N+]CC(=O)CCCCCCCCC(=O)CN=N	104128725	OOBTWZGVUBGQNY-UHFFFAOYSA-N	253.326	3.129	30	40	CGEB	
N#Cc1ccc(CNCc2cn3cc(Cl)ccc3n2)cc1	48710953	OURZOAUJSMTKJU-UHFFFAOYSA-N	296.761	3.149	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])s1	4616726	OHXQLOFTALHTNY-MDWZMJQESA-N	261.306	3.411	30	40	CGEB	
N#Cc1cnc2ccc(OC(F)F)cc2c1Cl	19435294	PPVQLMSNIVNXMO-UHFFFAOYSA-N	254.623	3.361	30	40	CGEB	in-vitro
C[C@]12CN(C(=O)c3cccs3)[C@]3(C#N)C[C@H]1CC[C@]23C	35986567	CFAUMHWHPWJMGQ-CAPXZKIUSA-N	286.400	3.293	30	40	CGEB	
Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2Cc1ccccc1	46084944	FTHKWHWYTHYICK-SDXDJHTJSA-N	280.327	3.029	30	40	CGEB	
CCCOc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1	46179886	FZDYENNMJPQPHZ-UHFFFAOYSA-N	294.354	3.277	30	40	CGEB	
CC(C)Cc1nc(SCc2ccccc2)nc(N)c1C#N	225893327	JGVQTTVKPAGKDA-UHFFFAOYSA-N	298.415	3.421	30	40	CGEB	
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1	48353696	CRFWXPLOJYEZFA-UHFFFAOYSA-N	294.339	3.051	30	40	CGEB	
C[C@H]1CCc2sc(NC(=O)C3CC3)c(C#N)c2C1	4071723	SSTBQXVINJNSPP-QMMMGPOBSA-N	260.362	3.093	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1	38566901	KEHKRLDINQDTSQ-KRWDZBQOSA-N	276.339	3.188	30	40	CGEB	
Clc1nc2sccn2c1/C=N/Cc1cccnc1	100334754	GWKGVDKTXLBNIK-OVCLIPMQSA-N	276.752	3.063	30	40	CGEB	
N#Cc1ccccc1COc1cccc(-c2nnco2)c1	29752322	XICMXKDAPYKMOC-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O	531380	SHBMMHXXUIDWTC-UHFFFAOYSA-N	293.322	3.344	30	40	CGEB	
COc1ccccc1CNc1cc(C#N)cc([N+](=O)[O-])c1C	42109491	MQHWELFKHVRJEH-UHFFFAOYSA-N	297.314	3.396	30	40	CGEB	
O=C1CC(c2ccccc2)=C(c2ccccc2)/C1=N\O	104325644	PMDSLNUJQBMKTR-ZCXUNETKSA-N	263.296	3.400	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	107158192	ARHAZXDIYJQVNO-DDHJSBNISA-N	281.359	3.033	30	40	CGEB	
COc1cc(/N=C/c2ccccc2O)cc(OC)c1	100037351	NREPXPYVXIADHY-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
Cc1cc(F)ccc1N[C@H](C)C(=O)Nc1ccc(C#N)cc1	3419798	POIPULOVKWVMMX-GFCCVEGCSA-N	297.333	3.445	30	40	CGEB	
CCc1ccccc1NC(=O)c1cccc(C#N)c1	3518880	YBJKMNPAHULLDS-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
N#Cc1cccc(C(=O)NC[C@H]2CCCc3ccccc32)c1	12914790	HZEARCKLUIIGEB-QGZVFWFLSA-N	290.366	3.408	30	40	CGEB	
C[C@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(/C(=N/O)C1)C2(C)C	13115712	SJHUAJBYDXCEGC-XOMBUCPYSA-N	292.423	3.434	30	40	CGEB	
N#Cc1cccc(NS(=O)(=O)c2ccccc2Cl)c1	5126946	UIWGJGOGPKDJTC-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
N#CCCN1CCC[C@H]1[C@H]1CCCN1Cc1ccccc1	65606297	CHGXEVRQFKERKR-ZWKOTPCHSA-N	283.419	3.029	30	40	CGEB	
C=CCOc1ccc(-c2cc(C(F)(F)F)nc(O)n2)cc1	5847454	POEPOFYJGPGECJ-UHFFFAOYSA-N	296.248	3.433	30	40	CGEB	
C[C@H]1CCC[C@H](C(=O)NCc2cc(C#N)ccc2F)C1	80790739	AVPRAXGHMXPBBD-AAEUAGOBSA-N	274.339	3.140	30	40	CGEB	
Cc1cc(N/N=C/c2ccccn2)c2ccccc2n1	41127762	IFKOPTOYSNRICD-WOJGMQOQSA-N	262.316	3.384	30	40	CGEB	
CN(C)/C=N/c1c(Cl)cc(Cl)c2nsnc12	4933966	WVZNXCMYZFSVBM-UUILKARUSA-N	275.164	3.220	30	40	CGEB	
CC1(C)OB(c2ccnc(C3CCCCC3)c2)OC1(C)C	198088550	ZOLBHDADHQGPMX-UHFFFAOYSA-N	287.212	3.429	30	40	CGEB	
CCCN(CC#N)C(=O)Cc1cccc(C(F)(F)F)c1	59934340	QRHHMXRAIKYQNE-UHFFFAOYSA-N	284.281	3.010	30	40	CGEB	
C=CCc1ccccc1OCc1cc(=O)n2ccsc2n1	13367462	JRLVUKHGUXJDHQ-UHFFFAOYSA-N	298.367	3.064	30	40	CGEB	
CCc1cnc(N2CCC(C#N)(c3ccccc3)CC2)nc1	1888904253	KMJQSFHNGQJTCQ-UHFFFAOYSA-N	292.386	3.101	30	40	CGEB	
C[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(C#N)c1	31489487	KRMOOIDCBJKBSX-AULVFQMTSA-N	268.360	3.266	30	40	CGEB	
Cc1cc(C)c(OCC(=O)N[C@](C)(C#N)C(C)C)c(C)c1	32735984	OYQIUAHWEZRLGQ-QGZVFWFLSA-N	288.391	3.045	30	40	CGEB	
C=CCN(CC=C)C(=O)[C@H](C)Oc1cccc(Cl)c1	5527720	UWPYNKQGFCYRFT-LBPRGKRZSA-N	279.767	3.308	30	40	CGEB	
N#CCOc1ccccc1/C=C1/C(=O)Nc2ccccc21	5950577	XBOCIMDFDHHLLA-SDNWHVSQSA-N	276.295	3.082	30	40	CGEB	
N#Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1	408588344	BIINKJLREMDJKJ-LICLKQGHSA-N	281.271	3.017	30	40	CGEB	
Cc1ccc2nc([C@@H]3CCCN([C@@H](C)CC#N)C3)[nH]c2c1	97032961	HMFAPOWGFKHVKF-UONOGXRCSA-N	282.391	3.353	30	40	CGEB	
C=CCc1ccc(OCCCCn2ccnc2)c(OC)c1	35143452	LAADMLVDHBESNL-UHFFFAOYSA-N	286.375	3.479	30	40	CGEB	
Cc1cc(/C=N/O)cnc1N1CCCc2ccccc21	72222862	PPMFOCFZGHCCBD-WOJGMQOQSA-N	267.332	3.282	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3cccc(F)c3)O[C@@H]2C1	252479417	BEPWMDUCKQYRON-CJNGLKHVSA-N	293.338	3.061	30	40	CGEB	
COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1	1857775692	NYSZJNUIVUBQMM-UHFFFAOYSA-N	270.284	3.003	30	40	CGEB	
C=CCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O	13573034	MWGGIXJMECCTFB-UHFFFAOYSA-N	279.343	3.035	30	40	CGEB	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCCC1	65757	ZDIBOHACIJZCSR-UHFFFAOYSA-N	271.295	3.343	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1C	102125975	OCKRPZFYVMYEKE-ZWKOPEQDSA-N	280.327	3.024	30	40	CGEB	
C=C(C)c1nn(-c2ccccc2)c2c1C(=O)C[C@H](C)O2	1610293	VTDLCPYNVDNDMF-NSHDSACASA-N	268.316	3.259	30	40	CGEB	
CCCCCOC(=O)[C@@H]1O[C@@]1(CC)c1ccccc1	1734121	AGHDSRFIICJKTD-HOCLYGCPSA-N	262.349	3.424	30	40	CGEB	
N#Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1	2124135	UIXJITIWVAIZOD-UHFFFAOYSA-N	292.367	3.431	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2C)s1	103503611	ATGKJFLBJKUKSU-GFCCVEGCSA-N	298.367	3.326	30	40	CGEB	
C=CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C	100815534	CHEHRHKPFVYELU-XYOKQWHBSA-N	277.707	3.221	30	40	CGEB	
CC(C)C[C@@H](C)N(C)CCC(=O)Nc1ccccc1C#N	42582494	SQKJIPBDOOTDQI-CQSZACIVSA-N	287.407	3.253	30	40	CGEB	
COc1ccc(F)cc1C(=O)Nc1sccc1C#N	23441977	OIYOVEARCWSHTI-UHFFFAOYSA-N	276.292	3.020	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\c1nnc2ccccc2n1	100366947	VYBOABQJWWJOLP-HOJLOVPJSA-N	293.370	3.433	30	40	CGEB	
CCCCCCCCCCCCNC(=O)C(=O)NCC	105677378	VKVIMASKFSNNSQ-UHFFFAOYSA-N	284.444	3.160	30	40	CGEB	
Cc1ccc([C@@H](OC[C@H]2CO2)c2ccccc2)cc1	3389605	JEFBFSPUPJAMED-SJORKVTESA-N	254.329	3.500	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O	11865133	MFVPNDADRDUDMC-NVNXTCNLSA-N	268.268	3.017	30	40	CGEB	biogenic
O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccs1	13000651	CFCAWYYNXYHDNX-HWKANZROSA-N	272.325	3.415	30	40	CGEB	
CCn1cc(C2CCN(Cc3cccc(C#N)c3)CC2)cn1	65467227	UZWUJJWVDKYDHK-UHFFFAOYSA-N	294.402	3.154	30	40	CGEB	
C=CCc1cc(C(=O)NC2CCCC2)cc(OC)c1OC	14171136	DRSLNSVVVAMNLJ-UHFFFAOYSA-N	289.375	3.105	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	6637991	ICURPCVKTUIWLY-NYYWCZLTSA-N	282.295	3.075	30	40	CGEB	
C=C[C@@H](CC(=O)OCCn1nc(C)cc1C)c1ccccc1	89594212	CGNJFNDYHZZEAT-INIZCTEOSA-N	298.386	3.403	30	40	CGEB	
C=CCN(C)C(=O)NCCc1c[nH]c2cc(Cl)ccc12	195571275	ITZYNUGGOAJRCN-UHFFFAOYSA-N	291.782	3.191	30	40	CGEB	
N#Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	155049	BJSOPJKWODGYRE-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2	102196867	VQEPEYAAGGUCSA-DLKVLKDVSA-N	268.360	3.113	30	40	CGEB	
CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1	5677796	CJLYWWBZBHFVNK-UHFFFAOYSA-N	258.302	3.387	30	40	CGEB	
O=C(OCCCF)OCC(F)(F)[C@H](F)C(F)(F)F	169795664	OPQKRRIPWBRZKO-YFKPBYRVSA-N	286.143	3.035	30	40	CGEB	
CCSc1nc(-c2ccc(C)cc2)c(C#N)c(N)c1C#N	96336704	GDQCFQOTROXIGJ-UHFFFAOYSA-N	294.383	3.495	30	40	CGEB	
COc1ccc(/N=C/c2[nH]nnc2-c2ccccc2)cc1	100927104	PCOCXDUHXVTRAN-GZTJUZNOSA-N	278.315	3.231	30	40	CGEB	
C=CCOC(=O)[C@@H](C(=O)Cc1ccccc1)c1ccccc1	1670036	PZQCSUCHUWWPHN-GOSISDBHSA-N	294.350	3.311	30	40	CGEB	
COc1ccc(C(=O)[C@H](C#N)C(=O)CC(C)(C)C)cc1	103503133	JBKAWCUPTHKTSF-CYBMUJFWSA-N	273.332	3.023	30	40	CGEB	
C[C@H](C#N)N(CCc1ccccc1)C(=O)c1ccccc1	6442501	KSEDPOQAVMKGJT-OAHLLOKOSA-N	278.355	3.284	30	40	CGEB	
CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21	35618634	LPNQTQXPHBVZQB-XOKQPDGSSA-N	297.358	3.085	30	40	CGEB	
N#Cc1ccc(N2CCN(c3ccccc3F)CC2)c(F)c1	57985286	IYUQHRORIOKABB-UHFFFAOYSA-N	299.324	3.163	30	40	CGEB	
C=C(Br)CCc1ccccc1C(=O)O	2579555	COOTWVPLNFAMEG-UHFFFAOYSA-N	255.111	3.226	30	40	CGEB	
Cc1cccc(/C=N/OCc2ccccc2C#N)c1	408594156	SOORCFIKXJYALC-WOJGMQOQSA-N	250.301	3.417	30	40	CGEB	
COc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1	49896072	YCGCZZDYAJIBHG-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccccc2F)ccc1O	8322731	BJISXYFLYFYYCR-SOFGYWHQSA-N	272.275	3.436	30	40	CGEB	
Cc1cc(C)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)c1	408749849	JNAJLJNZRUBSGQ-MFOYZWKCSA-N	284.319	3.361	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)Nc1cccc(N2CCCC2)c1	86284449	GOLSVGADGHBCRM-CYBMUJFWSA-N	286.379	3.053	30	40	CGEB	
C#C[C@@]1(C(F)(F)F)CCCN1C(=O)OCc1ccccc1	952959484	CEZSNDLPLSBCDU-AWEZNQCLSA-N	297.276	3.353	30	40	CGEB	
CCCCNC(=O)NCC#Cc1ccc(C(F)(F)F)cc1	75092509	GTXORKHSSGMKSE-UHFFFAOYSA-N	298.308	3.156	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)cc(O)cc1O	58662	JMJGYZWDQNRWCK-LZYBPNLTSA-N	286.287	3.373	30	40	CGEB	
N#Cc1cc(-c2ccccc2)nc(N2CCCCC2)n1	76019	NTAMIPJNKNRRCY-UHFFFAOYSA-N	264.332	3.006	30	40	CGEB	
CCCCCOC(=O)[C@H]1O[C@]1(CC)c1ccccc1	1734124	AGHDSRFIICJKTD-GDBMZVCRSA-N	262.349	3.424	30	40	CGEB	
Cc1ccc(NC(=O)N(O)[C@H]2CCCC[C@H]2C#N)cc1	4809108	URHMCTZJVWHQPV-JSGCOSHPSA-N	273.336	3.301	30	40	CGEB	
N#Cc1ccc(CN2CCN(c3ccccc3)CC2)c(F)c1	24574440	DVFWUEKXRJZMIZ-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
COc1ccc(CN[C@H](C)c2ccc(C#N)cc2)cc1	19909029	LTMKOSXFDWZITJ-CYBMUJFWSA-N	266.344	3.418	30	40	CGEB	
N#C[C@H](C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1	107331878	OPHDHGKWNITORT-WUHRBBMRSA-N	279.343	3.175	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2cccnc2)cc1	3929783	SPABMCLDHGNLFQ-BJMVGYQFSA-N	252.317	3.044	30	40	CGEB	
O=C(O)c1ccccc1/C=N/Nc1nc2ccccc2s1	4419356	POLSORPKQCANGR-CXUHLZMHSA-N	297.339	3.441	30	40	CGEB	
CCCc1n[nH]c(SCc2cn3ccccc3c2C#N)n1	14854620	JCBCGBDTZMQCJT-UHFFFAOYSA-N	297.387	3.174	30	40	CGEB	
O/N=C/c1nc(-c2ccc(Cl)cc2)n2ccccc12	5889551	BWKUKNINGASFBK-CXUHLZMHSA-N	271.707	3.463	30	40	CGEB	
CNCc1ccccc1Sc1ccc(C#N)cc1N	39081729	ZIUUMKHZYUTZPC-UHFFFAOYSA-N	269.373	3.011	30	40	CGEB	
Cc1cc(C(=O)CC#N)c(C)n1Cc1ccccc1	85396857	JYELYGYVLDJXLS-UHFFFAOYSA-N	252.317	3.250	30	40	CGEB	
O/N=C(\Cl)c1c[nH]c2ccc(Br)cc12	228914560	FQYYSBWGGKXJCY-LCYFTJDESA-N	273.517	3.305	30	40	CGEB	
N#CCC(=O)NCC1(c2cccc(F)c2)CCCCC1	133369765	CZHAKJRKYAFMAZ-UHFFFAOYSA-N	274.339	3.057	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	226256832	FPAHCVQPAATFTA-CSKARUKUSA-N	297.266	3.044	30	40	CGEB	
N#CC1(C(=O)N2CCC[C@H](Nc3ccccc3)C2)CCCC1	95427753	LGBDUIMGHDCTCG-INIZCTEOSA-N	297.402	3.173	30	40	CGEB	
C=CCNC(=O)[C@@H](C)S[C@H](C)c1ccc(F)cc1	74313668	RIJLVOAOUNLBCS-GHMZBOCLSA-N	267.369	3.311	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(CCCC#N)CC1	59979698	JXFWEZIJGDGRRZ-UHFFFAOYSA-N	252.358	3.327	30	40	CGEB	
C[C@@]1(C#N)CC/C(=C\c2ccc3c(c2)OCO3)C(=O)C1	18083489	UNNIWUDTQSWRDT-GXDWLZFVSA-N	269.300	3.082	30	40	CGEB	
Cc1cccc(C)c1OCC(=O)Nc1sccc1C#N	10219538	DZGUHSINPAXACL-UHFFFAOYSA-N	286.356	3.254	30	40	CGEB	
C[C@H]1Cc2ccccc2N1C(=O)c1cccc(C#N)c1	12922653	GTRBWRVUJYFURN-LBPRGKRZSA-N	262.312	3.150	30	40	CGEB	
COc1ccc(/C=N/c2ccc(O)cc2)cc1OC	294441	IYEYNXRUMDCYGJ-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccccc1C)c1ccccn1	5741788	XQRQVHGTKWQPQV-LDADJPATSA-N	284.388	3.101	30	40	CGEB	
C#CCOc1cccc([C@@H]2CC(=O)Nc3ccsc32)c1	12361992	FJYBPTSVGKHZHP-ZDUSSCGKSA-N	283.352	3.234	30	40	CGEB	
N#CCCN(CCC#N)c1ccc(Br)cc1	41431788	HNWYHECMAAVBJL-UHFFFAOYSA-N	278.153	3.083	30	40	CGEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])O2	100796941	NVQZCTRBTYDZTK-TZMCWYRMSA-N	293.706	3.064	30	40	CGEB	
CC(=O)c1sc(N/N=C\c2ccccc2F)nc1C	31854435	ROTYMORLPKQERZ-CHHVJCJISA-N	277.324	3.239	30	40	CGEB	
C[C@H](NC[C@](C)(O)c1ccccc1)c1ccc(C#N)cc1	52097889	FDXWTFFSNQIAIE-KSSFIOAISA-N	280.371	3.117	30	40	CGEB	
Cc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)[C@@H]2C#N)cc1	132688	AUIQWSQBQVUAQX-DLBZAZTESA-N	288.350	3.389	30	40	CGEB	
CCOCC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1	1705066	HSACGLUVQLFTCA-SECBINFHSA-N	272.131	3.206	30	40	CGEB	
O=C(C[n+]1ccccc1)c1ccc(Cl)c(Cl)c1	3160083	NEIWELKAIYWPBH-UHFFFAOYSA-N	267.135	3.164	30	40	CGEB	
C=CCNCc1ccc(-c2ccc(C(=O)OCC)cc2)o1	7520143	WHHBBUJOOYVZHE-UHFFFAOYSA-N	285.343	3.399	30	40	CGEB	
C=CCn1c(-c2cccc([N+](=O)[O-])c2)c[nH]c1=S	26423078	LZRIKSDKOSDIGZ-UHFFFAOYSA-N	261.306	3.307	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2/C=Nc3ccccc32)cc1	110463183	KXQSYKGDRXTZRM-VKAVYKQESA-N	266.260	3.127	30	40	CGEB	
N#CCOC(=O)c1ccccc1Sc1ccccc1C#N	3329553	QZSXNWJRZCQDQT-UHFFFAOYSA-N	294.335	3.390	30	40	CGEB	
COc1ccccc1-c1c(C#N)c(N)nc2c1CCCC2	18286478	DORBOPQVOIHTQY-UHFFFAOYSA-N	279.343	3.090	30	40	CGEB	
O=C1CCc2cc(C(=O)/C=C/c3cccc(O)c3)ccc2N1	65589877	UWYDXEVARLWCAU-XBXARRHUSA-N	293.322	3.173	30	40	CGEB	
N#Cc1cccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)c1	14176379	YJGDWIPFBJAEEO-DHDCSXOGSA-N	292.269	3.042	30	40	CGEB	
C=CCN(C(=O)CCSC)c1nc2c(s1)CCCC2	6583038	CBPDPYJETLGPSC-UHFFFAOYSA-N	296.461	3.294	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2cc([N+](=O)[O-])ccc2F)c1	5569039	HKIHZPVIGCAZJU-OVCLIPMQSA-N	289.222	3.393	30	40	CGEB	
N#Cc1cccnc1NCc1ccccc1CN1CCCC1	14673093	PYWDKDXHXADZCC-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
CCc1ccsc1C(=O)N(CCC#N)Cc1cccnc1	69520895	FQGGFLJELDBNNR-UHFFFAOYSA-N	299.399	3.262	30	40	CGEB	
N#Cc1csc(C(=O)N[C@H]2C[C@H]2C2CCCCC2)c1	84113767	BGXNJGMPPWKKLX-STQMWFEESA-N	274.389	3.318	30	40	CGEB	
CCO/N=C(\C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	95957022	VHNOVAKESCSOBH-PKVLTRFUSA-N	270.373	3.046	30	40	CGEB	
C#CCOc1cc(F)ccc1NCc1nccn1C(C)C	95965298	CLNKIJYGFYGHEL-UHFFFAOYSA-N	287.338	3.227	30	40	CGEB	
CC[N+](C)(CC)CC(=O)OC[C@H]1[C@@H](C)CC(C)=C[C@H]1C	36386834	XPZFSIWXSZKPNH-OWCLPIDISA-N	282.448	3.254	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccccn1	40049489	UGNTYHUIVGBHSW-UHFFFAOYSA-N	299.333	3.129	30	40	CGEB	
C=C(Cl)CN1CCC(C(=O)Nc2ccc(F)cc2)CC1	96483325	YMQFQTFDKJUCET-UHFFFAOYSA-N	296.773	3.229	30	40	CGEB	
N#Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	7402255	GBWXOSLYEWYDCT-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
C/C(=N/NC(=S)Nc1cccc(C)c1)c1ccccn1	6491030	ANJKHGQGRYJRCY-PDGQHHTCSA-N	284.388	3.101	30	40	CGEB	
CN(C)c1ccc(/C=N\N=C/c2ccco2)c(Cl)c1	8627672	IGISPYSXUAGTRK-CQRYCMKKSA-N	275.739	3.452	30	40	CGEB	
CN(Cc1ccsc1)C(=O)CCc1ccc(C#N)cc1	24616923	PMWBNWLLHWXXSV-UHFFFAOYSA-N	284.384	3.211	30	40	CGEB	
O[C@]1(C#CCN2CCCCC2)c2ccccc2[C@H]2CCC[C@H]21	3185224	WTAZDFHOPHONGU-MISYRCLQSA-N	295.426	3.261	30	40	CGEB	
N#CCN(C(=O)c1cc(F)c(Cl)cc1Cl)C1CC1	58290167	GYZAUZVFQXRBOA-UHFFFAOYSA-N	287.121	3.261	30	40	CGEB	
Cc1ccccc1CO/N=C/c1cccc([N+](=O)[O-])c1	6589304	CJUJLTONHFRDEL-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
C=CCn1c(=S)[nH]c2scc(C3CC3)c2c1=O	5848016	OFOSCDGBOIVOJD-UHFFFAOYSA-N	264.375	3.184	30	40	CGEB	
CC(C)Oc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1	43749753	UWFPFQWTVQWFKE-UHFFFAOYSA-N	294.354	3.275	30	40	CGEB	
CC[C@H](C#N)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	58162626	VGROPYMVRCLFLK-KUCQQTCKSA-N	270.376	3.416	30	40	CGEB	
Cc1noc2c1C(=O)/C(=N/Nc1ccccc1)C(C)(C)C2	17968014	VKGJFHMDHPYIHW-SDXDJHTJSA-N	283.331	3.216	30	40	CGEB	
N#Cc1ccccc1CSc1ncc2ccccn12	19122212	BMEMUAKMKPXNLI-UHFFFAOYSA-N	265.341	3.498	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1F)O2	6008023	AAUFFZAFEPWCBF-OQLLNIDSSA-N	298.269	3.229	30	40	CGEB	
N#Cc1cccc(NC(=O)CCc2ccc(F)cc2)c1	7268408	FPRAOBNALGNENF-UHFFFAOYSA-N	268.291	3.269	30	40	CGEB	
Cc1ccccc1NC(=O)/C(O)=C/C(=O)c1ccccc1	100563514	MEDHIISACLXRMN-WJDWOHSUSA-N	281.311	3.258	30	40	CGEB	
C=C(CS(=O)(=O)c1ccccc1)c1ccccc1	339646	HRTGRZSAMSNPEK-UHFFFAOYSA-N	258.342	3.174	30	40	CGEB	
N#Cc1c(C#N)c(-c2ccco2)n(-c2ccccc2)c1N	493843	XOZGFVVIJIHNCC-UHFFFAOYSA-N	274.283	3.063	30	40	CGEB	
C=C(C)C(=O)OCC1CCC(COC(=O)C(=C)C)CC1	2507858	NKIDFMYWMSBSRA-UHFFFAOYSA-N	280.364	3.031	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2O)n1	4116844	VZHZTWBAAGMKSQ-UHFFFAOYSA-N	298.367	3.251	30	40	CGEB	
Oc1ccc(/C=N/NCc2ccccc2Cl)cc1	8811305	MDTMXOUHIMGENV-CXUHLZMHSA-N	260.724	3.169	30	40	CGEB	
C[C@@]12O[C@H]1[C@@H]1CC[C@@H]2c2c(F)c(F)c(F)c(F)c21	104290924	VMDNORXQFPJGEC-ILEJVTPRSA-N	258.214	3.375	30	40	CGEB	
Nc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1	104170396	YGECTRZNKKYOAY-UHFFFAOYSA-O	289.358	3.106	30	40	CGEB	
C[C@@H]1CCC/C(=N\NC(=S)NCc2ccccc2)C1	5119858	OINYXDBAKPLGCJ-YVYFARNLSA-N	275.421	3.217	30	40	CGEB	
N#Cc1ccc(C(=O)NCCC2=CCCCC2)cc1	17334975	RGLRHAIEEMUKQC-UHFFFAOYSA-N	254.333	3.179	30	40	CGEB	
CCC[C@H](C)CC(=O)[C@@H](C#N)c1nc2nccc(C)c2[nH]1	72296116	RBPKNIZGXCZWBT-CMPLNLGQSA-N	284.363	3.269	30	40	CGEB	
C=C(C)CN[C@H](C)c1cc(OC)c(OC)cc1F	95985191	UPMSYKWQKZOPPR-SNVBAGLBSA-N	253.317	3.070	30	40	CGEB	
CC(/C=N\Nc1ccc([N+](=O)[O-])cn1)=C\c1ccccc1	31342716	QWRVHDRWRVWUEQ-YZXVBUGESA-N	282.303	3.491	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1ccc(C)cn1	225306505	IUGOTQCRRMYTGU-UHFFFAOYSA-N	290.164	3.377	30	40	CGEB	
C=CCN(C)C(=O)Nc1cccc(Cn2nc(C)cc2C)c1	195571176	OTBYZOUFGRTZBG-UHFFFAOYSA-N	298.390	3.198	30	40	CGEB	
C[C@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(F)cc1	24156440	WKWCRNBJMLLZIZ-ZDUSSCGKSA-O	293.406	3.022	30	40	CGEB	
CCOC(=O)/C(=C\c1ccco1)C(=O)c1ccccc1	5810666	QEHPDNLWXUDANC-KAMYIIQDSA-N	270.284	3.109	30	40	CGEB	
CC[C@H]1S/C(=N\c2ccc3ccccc3c2)NC1=O	6870753	QWKOKRMZOAFBCC-CYBMUJFWSA-N	270.357	3.469	30	40	CGEB	
N#Cc1ccc(CNc2ccc3c(c2)CCC(=O)N3)cc1	37124054	NAMUUUIPMUBGIN-UHFFFAOYSA-N	277.327	3.055	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@]3(C#N)C[C@H]1CC[C@]23C	1019929	YHAUHMFUJLMLCC-SPUZQDLCSA-N	280.371	3.231	30	40	CGEB	
CC(C)(C)c1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1	1100227	YAKJEEZGJWDYHC-UHFFFAOYSA-N	291.358	3.148	30	40	CGEB	
COc1ccccc1[C@]1(CCC#N)CCCCC1=O	2042810	ZRLJEKRKBSPTAS-MRXNPFEDSA-N	257.333	3.380	30	40	CGEB	
C=CCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21	12323614	YTAPSTWEOPKKON-UHFFFAOYSA-N	295.342	3.088	30	40	CGEB	
N#C[C@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2[nH]1	47359046	JIOSTKLNYQLVFN-SNVBAGLBSA-N	297.264	3.331	30	40	CGEB	
Cc1cc2occ(CC(=O)N(C)C[C@@H](C)C#N)c2cc1C	48332827	NLLJWAADXFCPLF-NSHDSACASA-N	284.359	3.210	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	3872079	KMPWYEUPVWOPIM-WTVLQJKYSA-N	294.398	3.165	30	40	CGEB	in-man
Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2)n1	4897779	RMZNUQAQSGKEDU-OVCLIPMQSA-N	260.728	3.193	30	40	CGEB	
N#CC1(NC(=O)CSc2cc(F)ccc2F)CCCC1	7755140	SFFYJQURQZMTRW-UHFFFAOYSA-N	296.342	3.009	30	40	CGEB	
COc1ccc(/N=C(\S)Nc2ccccc2)cn1	8687630	CYDVWTRMIJXEDE-UHFFFAOYSA-N	259.334	3.120	30	40	CGEB	
C=CCCC(=O)NCc1ccc(F)cc1CSC	87434966	CFAOLETZPRIHQC-UHFFFAOYSA-N	267.369	3.271	30	40	CGEB	
CC(C)c1nc(Cl)c(C#N)cc1Br	218356563	WYHQZYJTJOXEHQ-UHFFFAOYSA-N	259.534	3.493	30	40	CGEB	
C=CCNC(=O)Nc1ccc(Oc2cccc(F)c2)nc1	48219241	PSHSHAVHDWOWNM-UHFFFAOYSA-N	287.294	3.321	30	40	CGEB	
C=CCOc1c(OCC)cc(Cl)cc1C(=O)O	225281452	BIULDOFVHOVWNC-UHFFFAOYSA-N	256.685	3.002	30	40	CGEB	
OC/C=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95682096	ICPWRRKQWSNHQB-ROFOPDMZSA-N	276.098	3.003	30	40	CGEB	
CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F	220865641	UVQPFLQCLLBACB-UHFFFAOYSA-N	270.144	3.163	30	40	CGEB	
O=C(ON=C1CCCCC1)c1ccccc1[N+](=O)[O-]	12137211	HBYJKVLYOUMDBJ-UHFFFAOYSA-N	262.265	3.072	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(Br)o2)c1	15545296	YRKBYGIFYGMMAH-UHFFFAOYSA-N	290.116	3.276	30	40	CGEB	
Oc1ccccc1/C=N/N=C/c1cc(Cl)ccc1O	16919719	UZSNVMBNTIYVJG-GONBZBRSSA-N	274.707	3.204	30	40	CGEB	
N#CC1(C#N)[C@@H](C(=O)c2ccccc2)C12CCCCC2	494223	STLJAOLJFIMQLK-HNNXBMFYSA-N	264.328	3.483	30	40	CGEB	
CCCCCSCOCC#CCN(CC)CC	3159064	FBWDPEUVIIBXEK-UHFFFAOYSA-N	257.443	3.229	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1	4714245	VGUJKMZEOBTGPR-FNORWQNLSA-N	296.322	3.363	30	40	CGEB	
N#C[C@H](C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1	6575689	FYHOXDPIXUCNSV-AWEZNQCLSA-N	298.729	3.155	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/NC(=O)c1ccccc1	100364441	CCVJNEICICWCDO-NVLHILLFSA-N	283.371	3.326	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)cc1	58224898	SSARGIIVVSKKOM-RMKNXTFCSA-N	270.332	3.369	30	40	CGEB	
CC(=O)Nc1ccc(/N=C\c2ccccc2O)cc1	100207587	OKBVVJYMRKKEKE-YBEGLDIGSA-N	254.289	3.101	30	40	CGEB	
CCOc1ccc(C#N)cc1NC(=O)c1cccc(F)c1	48355597	GFNFKZSGTRVGAT-UHFFFAOYSA-N	284.290	3.348	30	40	CGEB	
COc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1	3500468	GPPBJJWEWQFNAE-QMMMGPOBSA-N	292.389	3.294	30	40	CGEB	
Cc1cccn2cc(CNc3cccc(F)c3C#N)nc12	92826034	ADJJDELRMWHTPB-UHFFFAOYSA-N	280.306	3.266	30	40	CGEB	
N#Cc1ccccc1CN1CCC[C@H](C(F)(F)F)C1	65550847	RODPVMGGSLPANM-ZDUSSCGKSA-N	268.282	3.333	30	40	CGEB	
N#CCN[C@H](c1ccccc1OC(F)F)C(F)(F)F	96497157	ASBURKXDMAPXNH-SECBINFHSA-N	280.196	3.005	30	40	CGEB	
C[C@@H](CCO)C1(CNc2snc(Cl)c2C#N)CCC1	95463011	BQJNSSFOHZNSPW-VIFPVBQESA-N	299.827	3.269	30	40	CGEB	
C#Cc1cccc(NCc2cccc(OCCOC)c2)c1	95996682	HEFPHGPRVKAEEH-UHFFFAOYSA-N	281.355	3.305	30	40	CGEB	
O/N=C(\Cl)c1c[nH]c2cccc(Br)c12	228914266	YKDYEJBFGJTNMP-LCYFTJDESA-N	273.517	3.305	30	40	CGEB	
C=C1CCC(NC(=O)c2ccc3[nH]ccc3c2)CC1	618256055	CFUYWVAGCPZIQE-UHFFFAOYSA-N	254.333	3.397	30	40	CGEB	
CCO[C@H](C)c1ncc(/C(O)=N/CC(F)(F)F)s1	330911808	HRHADQYYNWTWND-ZCFIWIBFSA-N	282.287	3.108	30	40	CGEB	
CCNc1oc([C@@H]2C[C@@H]2c2ccccc2)nc1C#N	96346025	JRDOMQFDWZMGGA-VXGBXAGGSA-N	253.305	3.249	30	40	CGEB	
N#Cc1cccc(CSc2nnc(-c3ccco3)o2)c1	5813900	ILKZSDNNALFAPR-UHFFFAOYSA-N	283.312	3.494	30	40	CGEB	
N#CCc1nc2cc(C(F)(F)F)c(C#N)cc2s1	40566688	HSNGORAZRBIXAL-UHFFFAOYSA-N	267.235	3.253	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCC[C@H]2c2cccnc2)cc1	32779421	RNTHETCJKFXZDS-INIZCTEOSA-N	292.342	3.322	30	40	CGEB	
O=[N+]([O-])c1ccc(NN=C(C2CC2)C2CC2)c([N+](=O)[O-])c1	4299653	FLAXELVFNLHDMF-UHFFFAOYSA-N	290.279	3.091	30	40	CGEB	
N#CCSc1nc(C2CC2)cc(C(F)(F)F)c1C#N	8417870	MKOPWURFVSRKOJ-UHFFFAOYSA-N	283.278	3.465	30	40	CGEB	
O=C(/C=C/c1csnn1)c1ccccc1Cl	44012768	IUGCXQOYTQFWIY-AATRIKPKSA-N	250.710	3.088	30	40	CGEB	
N#Cc1cccc(-c2csc(C3(N)CCCC3)n2)c1	70092487	WHWPDAHKCUSXLC-UHFFFAOYSA-N	269.373	3.410	30	40	CGEB	
C/C(=C\C(=O)c1cccnc1)NCc1ccc(C)cc1	32100679	FLDAOGFAGBQBJE-GXDHUFHOSA-N	266.344	3.266	30	40	CGEB	
C[C@]1(c2ccccc2)/C(=N/O)C(=O)c2ccccc21	255189682	RKSRBVSHENAEAH-IBOXJLQUSA-N	251.285	3.019	30	40	CGEB	
COc1cccc(C=C2C(=O)CC(C)(C)CC2=O)c1OC	6201941	CLXYUTUKLUVLBB-UHFFFAOYSA-N	288.343	3.045	30	40	CGEB	
COc1cccc2c1CC[C@H]2Nc1ccc(C#N)nc1	163251953	DUJRAALTJXQMTB-OAHLLOKOSA-N	265.316	3.061	30	40	CGEB	
N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1	4030184	HDGOXKZWMUEJFP-UHFFFAOYSA-N	281.334	3.024	30	40	CGEB	
CN(/N=C\c1ccccc1O)c1ccc2ccccc2n1	7996476	CFYWZXMOVDVVDV-PDGQHHTCSA-N	277.327	3.411	30	40	CGEB	in-vitro
N#CCOc1ccc(NC(=O)CCc2ccccc2)cc1	23150579	CZMWJTZUZSBYOQ-UHFFFAOYSA-N	280.327	3.160	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=N/NCc1ccccc1Cl	8811493	JMNVNDUSIUYZCO-LICLKQGHSA-N	289.722	3.372	30	40	CGEB	
COc1ccc(/N=C2/C(=O)N(c3ccccc3)N=C2C)cc1	100998828	SEDGXGCUXJNHQK-FBMGVBCBSA-N	293.326	3.190	30	40	CGEB	
N#Cc1ccccc1CN1CCN(c2ccc(F)cc2)CC1	58324178	RMGGHDLEVHHGQU-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
Cc1ccc(C)c(Nc2nccc(N(C)C)c2C#N)c1	36383299	PGUJPLQRJTUQRA-UHFFFAOYSA-N	266.348	3.380	30	40	CGEB	
C=C(C)C(=O)NCCCCCCCCCCC(=O)O	3884158	YWRMFVZWFSDHFF-UHFFFAOYSA-N	269.385	3.274	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2cccc(Br)c2)cn1	6925503	VZPCJPMIULDTTB-AATRIKPKSA-N	291.148	3.079	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1cccs1	96409118	IBEAFUUJZMCFGZ-ZWNOBZJWSA-N	282.434	3.283	30	40	CGEB	
C=CCCCN(C)C(=O)Nc1ccc(C(=O)OC)cc1C	72290916	HGFCEMKOEBIYPY-UHFFFAOYSA-N	290.363	3.212	30	40	CGEB	
C=CCCC(=O)N1CCC(CCN2CCCC[C@@H]2C)CC1	95418712	WWUUIMKUWDJXMJ-INIZCTEOSA-N	292.467	3.456	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)Nc1cccc(F)c1	40525482	AIZPDYPCUFCWAO-UHFFFAOYSA-N	283.306	3.361	30	40	CGEB	
N#Cc1cc(Br)ccc1OCC1CC1	95803726	QXSNUARAOQHPOR-UHFFFAOYSA-N	252.111	3.110	30	40	CGEB	
COc1ccc(C(O)=C2C(=O)c3ccccc3C2=O)cc1	96797936	FIZLXEYCERATDJ-UHFFFAOYSA-N	280.279	3.044	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(OC)ccc1OC	95632943	NEIKGUVTLSQHLW-SUMWQHHRSA-N	276.376	3.243	30	40	CGEB	
CC(=O)C(C(=O)c1ccccc1)=C1Nc2ccccc2N1	101403487	UBBXCZOCOYSGLA-UHFFFAOYSA-N	278.311	3.208	30	40	CGEB	
Cc1cc(C)c2c(/N=C\c3ccccc3)n[nH]c2n1	13208708	XTYGAOKPTVLGAD-SXGWCWSVSA-N	250.305	3.325	30	40	CGEB	
C/C(=N\c1nc(C)ns1)c1cc2ccccc2oc1=O	4268090	HHJVYYNYWQTGBN-OVCLIPMQSA-N	285.328	3.094	30	40	CGEB	
C[C@H](Oc1cccc(C#N)c1)C(=O)NCC1CCCCC1	6401488	OOEKUFSKDQLMAL-ZDUSSCGKSA-N	286.375	3.022	30	40	CGEB	
N#Cc1cc(N2C[C@H]3CCC[C@@H]3C2)nc2ccccc12	148314596	WFVAEAPUPGPKFE-CHWSQXEVSA-N	263.344	3.343	30	40	CGEB	
CN(C)c1ccc(C[C@H](C#N)c2ccc(N)cc2)cc1	94429	QFKZBYXKHJHWSO-OAHLLOKOSA-N	265.360	3.185	30	40	CGEB	
Cc1ccc(/N=C2\C(=O)N(C)c3ccccc32)c(C)c1	102495136	HXUUDAVUAOLPPU-VLGSPTGOSA-N	264.328	3.401	30	40	CGEB	
CCC[C@H]1CCCN(c2nnc(C)c(C)c2C#N)CC1	57856390	ZSTJVLBPMMTSAD-AWEZNQCLSA-N	272.396	3.372	30	40	CGEB	
N#CCc1ccc(OCc2ccc(Cl)nc2)cc1	19403457	KCGMQQGHYXNYJX-UHFFFAOYSA-N	258.708	3.380	30	40	CGEB	in-vitro
CCn1nc(C)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1C	65722670	LWBBKZFPTXTIHO-JXMROGBWSA-N	298.342	3.114	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cn3ccccc3n2)cc1Cl	8278275	SADFGGXGRTZPTC-UHFFFAOYSA-N	296.717	3.112	30	40	CGEB	
CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)[C@@H]1Cc2ccccc21	95404988	PALBVTSSKBDKRS-SMDDNHRTSA-N	295.404	3.047	30	40	CGEB	
Cc1cc(Cl)c([N+](=O)[O-])cc1Oc1nccnc1C#N	301251633	ABAWTJFYAVWWOA-UHFFFAOYSA-N	290.666	3.011	30	40	CGEB	
C=CCN1[C@H](c2ccccc2)C[C@]2(C)NC(=O)CCCC[C@H]12	218904020	WFKAWNAKDBAKDH-LNLFQRSKSA-N	298.430	3.437	30	40	CGEB	biogenic
COc1ccc(-c2c(C)nc(Cl)c(C#N)c2C#N)cc1	66089406	PWRIOWDXWNTZQP-UHFFFAOYSA-N	283.718	3.462	30	40	CGEB	
C#CC[C@H](C)OC(=O)Cc1ccccc1C(F)(F)F	95964407	INJXEEVDEAZFMV-JTQLQIEISA-N	270.250	3.203	30	40	CGEB	
O=C(O)C/C(=C/c1ccccc1)C(=O)c1ccccc1	4416201	MHDNANJMWQQRRP-PTNGSMBKSA-N	266.296	3.428	30	40	CGEB	
N#CCc1ccc(NC(=O)c2ccc(F)cc2F)cc1	8125670	QCPZBISAMOWGAI-UHFFFAOYSA-N	272.254	3.283	30	40	CGEB	
Cc1cc(C#N)ccc1Oc1nc2ccccn2c1[N+](=O)[O-]	60349578	IGFDDFHDNSMQJJ-UHFFFAOYSA-N	294.270	3.215	30	40	CGEB	
N#C[C@@H](Cc1ccncc1)C(=O)Nc1ccccc1Cl	419702	FAUADZKMWQDZGT-GFCCVEGCSA-N	285.734	3.056	30	40	CGEB	
c1ccc2c(c1)Sc1cnccc1N2C[C@H]1CO1	1635464	NRFQFYWYKYQWNQ-JTQLQIEISA-N	256.330	3.083	30	40	CGEB	
COc1ccc([C@@H](CC#N)c2ccc3c(c2)OCO3)cc1	536102	MEZQPVORNYLJSC-OAHLLOKOSA-N	281.311	3.469	30	40	CGEB	
N#Cc1c(F)cccc1N1CCN(c2ccc(F)cc2)CC1	1425916	SERQBEYOBLKYCN-UHFFFAOYSA-N	299.324	3.163	30	40	CGEB	
CC1(C)CC(=O)C/C(=N\c2ccc([N+](=O)[O-])cc2)C1	104286803	RIYFRZMLRBXDLT-RVDMUPIBSA-N	260.293	3.447	30	40	CGEB	
C[C@@H]1CCCCN1CCCNc1snc(Cl)c1C#N	48546190	ALGLICJCZYNING-SNVBAGLBSA-N	298.843	3.345	30	40	CGEB	
N#C[C@H](C(=O)C[C@@H]1CCCO1)c1nc2ccccc2s1	48520577	ROPORSCUYGQOOZ-WDEREUQCSA-N	286.356	3.042	30	40	CGEB	
N#Cc1cccnc1SCC(=O)c1c[nH]c2ccccc12	9378794	SDHSTNOUKROEAX-UHFFFAOYSA-N	293.351	3.410	30	40	CGEB	
C[C@H](NC(=O)C(C)(C)C#N)c1ccc(-c2ccncc2)cc1	74296727	KWOZITKSGQRKSI-ZDUSSCGKSA-N	293.370	3.476	30	40	CGEB	
C#Cc1cccc(NC(=O)c2c(F)cccc2F)c1	41636796	MOJKFDFAMUGPPW-UHFFFAOYSA-N	257.239	3.198	30	40	CGEB	
Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccccc1	256055235	ZVMZRPQTMYDQCA-YVLHZVERSA-N	269.300	3.331	30	40	CGEB	
N#CC[C@@H](Cc1nc2ccccc2[nH]1)C(F)(F)F	575423479	FNPZYIFWIVKUEM-QMMMGPOBSA-N	253.227	3.198	30	40	CGEB	
C/C(c1cccs1)=[N+](/[O-])[C@H](C)/C(=N/O)c1ccccc1	13098304	FWHATFQLFJSAGY-JILMZEEBSA-N	288.372	3.334	30	40	CGEB	
N#CCc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	18145519	XSNHXUNUHDWOSX-GZBFAFLISA-N	285.416	3.228	30	40	CGEB	
O=C1N/C(=N\Nc2ccccc2)S/C1=C/c1ccccc1	8295253	NFTWZPUXXWJGPH-SDNWHVSQSA-N	295.367	3.274	30	40	CGEB	
N#Cc1cccnc1N1CCC(C#N)(c2ccccc2)CC1	1888904288	CFORPZPDEWUJGF-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
O=C(C=Cc1ccc(OC[C@@H]2CO2)cc1)c1ccccc1	2049243838	PQPTYTNIRCXCAV-QGZVFWFLSA-N	280.323	3.360	30	40	CGEB	
N#CC1(C#N)[C@H](c2ccccc2)[C@H]1C(=O)c1ccc(F)cc1	6241871	YBRVFKCQAJJXSR-CVEARBPZSA-N	290.297	3.456	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC	8680611	PIFLDHHUVGCABF-CMDGGOBGSA-N	298.342	3.216	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1CC=CCC1	24042932	ZQCJEWIZSCQBDA-LLVKDONJSA-N	291.734	3.482	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)N[C@H]1CCc2c(Cl)cccc21	56902937	WTGVMJGHZUEMSA-HZMBPMFUSA-N	291.782	3.128	30	40	CGEB	
COc1ccccc1C/C(=N/O)c1ccccc1OC	104250675	IIWBETKTHMPMSB-VKAVYKQESA-N	271.316	3.125	30	40	CGEB	
CCN/C(S)=N\N=C\c1ccc(C(C)(C)C)cc1	4749607	UZZWBIIOXBFMPX-MHWRWJLKSA-N	263.410	3.213	30	40	CGEB	
Cc1cc(F)ccc1NCC(=O)Nc1ccc(C#N)cc1	7787216	XUOUMBFCEWWCKY-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
COc1ccccc1/C=N/OCc1ccccc1C#N	9453558	BLSAIKSDPPIAIG-WOJGMQOQSA-N	266.300	3.118	30	40	CGEB	
COc1ccccc1CN[C@H](C)c1ccc(C#N)cc1	19903172	JNKARDIOPXHHDJ-CYBMUJFWSA-N	266.344	3.418	30	40	CGEB	
C#CCC1(C(=O)Nc2cccc(Cn3cccn3)c2)CCC1	95444792	GRXZTQRLXAJASM-UHFFFAOYSA-N	293.370	3.064	30	40	CGEB	
N#C[C@@H](C(=O)C1CC1)c1ccc(Br)cc1	36930731	MTUDDTUIROVILL-LLVKDONJSA-N	264.122	3.035	30	40	CGEB	
CCc1cccc2c1NC(=O)/C2=N\Nc1ccccc1C	223732378	MSBJEHCPAZUJAN-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
C=C(Br)CCc1ccc(OC(C)=O)cc1	85650719	FOMUHGDLYNSVFE-UHFFFAOYSA-N	269.138	3.453	30	40	CGEB	
C/C(=N/O)[C@@H]1C[C@H]1c1ccc(Br)cc1	575424342	ZHUWGGKUMBVZOK-VVSJRVCUSA-N	254.127	3.403	30	40	CGEB	
CC(=O)c1ccc(C(=O)O[C@H]2CCCC[C@@H]2C#N)cc1	97084204	IZXJTELNTOZNCQ-CABCVRRESA-N	271.316	3.128	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(OC)cc2O)cc1	17381068	MAWLQXMNFZTBAY-UXBLZVDNSA-N	284.311	3.306	30	40	CGEB	biogenic
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(F)cc2)c1O	5357168	QTIWXFBFDDEJIH-LZYBPNLTSA-N	290.250	3.199	30	40	CGEB	
N#Cc1ccc(N2CCC(C#N)(c3ccccc3)CC2)nc1	1888904325	VYUIXRFVOIZGPF-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
COc1ccc2c(c1)S/C(=C/C(=O)c1ccncc1)N2C	100366875	WDOKLEASYJIRQS-MHWRWJLKSA-N	298.367	3.356	30	40	CGEB	
N#CCCn1cc(C(=O)O)c(-c2cccc3ccccc23)n1	5000337	YXPQEHOEXXHHAE-UHFFFAOYSA-N	291.310	3.315	30	40	CGEB	
Cc1ccoc1C(=O)N[C@H](C#N)c1ccc(Cl)cc1	65609419	CXTGNXWGPWOQHX-GFCCVEGCSA-N	274.707	3.236	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(Cc2c(F)cccc2Cl)o1	66257785	BKMCRCJXHMKDCE-ZETCQYMHSA-N	297.742	3.457	30	40	CGEB	
CC1(C)CC(=O)C(=C(S)Nc2ccccc2)C(=O)C1	18244340	HPGBMXCKMLZQNO-UHFFFAOYSA-N	275.373	3.198	30	40	CGEB	
Cn1c(SC[C@H](C#N)CCC#N)nnc1-c1ccccc1	8941704	RAMAQWVLYOHIBG-LBPRGKRZSA-N	297.387	3.018	30	40	CGEB	
CCSCC[C@@H](C)N(C)C(=O)C1(C#N)CCCC1	188919372	CLMWRYGZSNNERA-GFCCVEGCSA-N	268.426	3.060	30	40	CGEB	
O=S(=O)(/N=C/c1cccs1)c1ccc(Cl)cc1	66201	YXXWWBDBWSEIGL-MDWZMJQESA-N	285.777	3.209	30	40	CGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCCCCC1	16442822	VOTIREUHDSCLHU-UHFFFAOYSA-N	291.782	3.026	30	40	CGEB	
Cc1ccccc1CN(C)C(=O)c1cccc(C#N)c1	12987915	AKOWFGPQMFQCCK-UHFFFAOYSA-N	264.328	3.139	30	40	CGEB	
Cc1cccc(C(=O)[C@@H](C#N)C(=O)CCc2ccco2)c1C	100779597	GFGYPGQYCKVGBU-INIZCTEOSA-N	295.338	3.421	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1cccc(Cl)c1	298009	NLRFWHLBLZPBCZ-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
N#CC1(C#N)[C@@H]2C=C[C@@H](c3coc4cccc2c34)C1(C#N)C#N	1620322	IXBYUNCAQXOWQZ-KGLIPLIRSA-N	296.289	3.251	30	40	CGEB	
CCN(CC)CC[C@](C#N)(CCN(C)C)c1ccccc1	6382369	RQBPUHLXHYGXAG-SFHVURJKSA-N	287.451	3.132	30	40	CGEB	
O=C1C(=C/C=C/c2ccco2)C(=O)c2ccccc21	3177443	XRRQZSXTSWRRTA-HWKANZROSA-N	250.253	3.298	30	40	CGEB	
CC[C@@H](C)NC(=O)Nc1sc(C)c(C)c1C#N	24565818	JTKAPEKZYIZJIA-SSDOTTSWSA-N	251.355	3.157	30	40	CGEB	
CCN(CCNc1ncccc1C#N)c1cccc(C)c1	24527367	QWPFGFFZLOSNRO-UHFFFAOYSA-N	280.375	3.200	30	40	CGEB	
c1ccc(CC(Cc2ccccc2)=NN2CCOCC2)cc1	57949693	IPSBJSIUPFDDSP-UHFFFAOYSA-N	294.398	3.160	30	40	CGEB	
CCCc1nc2ccccc2c(C(=O)OCC#N)c1CC	3351625	NKXNYTYELKHWAL-UHFFFAOYSA-N	282.343	3.430	30	40	CGEB	
C#CCN(Cc1ccco1)C(=O)CCc1ccc(CC)cc1	60182997	ZHJFWVOHPSWSTP-UHFFFAOYSA-N	295.382	3.437	30	40	CGEB	
N#Cc1cccc(OCCOc2ccc(F)cc2)c1	11803934	OHDCJERXVDMTQL-UHFFFAOYSA-N	257.264	3.155	30	40	CGEB	
Cc1csc(Sc2ccc([N+](=O)[O-])cc2C#N)n1	6399033	FMLFSBCSFZQMBI-UHFFFAOYSA-N	277.330	3.383	30	40	CGEB	
COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	7223479	DMUIVIMVVQCOCD-LBPRGKRZSA-N	295.342	3.006	30	40	CGEB	
N#Cc1ccc(CN2CCC[C@@H](C(F)(F)F)C2)cc1	97073449	TUFWMAXFCILNMH-CYBMUJFWSA-N	268.282	3.333	30	40	CGEB	
C[C@@H](CC(=O)N(CC#N)C1CCCC1)c1ccccc1	75143049	ALJRZPLCTRGJDG-AWEZNQCLSA-N	270.376	3.475	30	40	CGEB	
Cc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C)c1	408914193	OLFZEQORURAQJT-AWQFTUOYSA-N	293.374	3.185	30	40	CGEB	
CCn1nc(C)c(/N=C/c2cccc([N+](=O)[O-])c2)c1C	408978387	ZDKZTSBQFWODHR-OQLLNIDSSA-N	272.308	3.179	30	40	CGEB	
N#CCC(=O)c1c[nH]c2cccc(Br)c12	35605865	WHTCCMFNVUPUAI-UHFFFAOYSA-N	263.094	3.027	30	40	CGEB	
C=CCOc1ccccc1/C=C1/SC(=S)N(C)C1=O	408534015	SAVMQIJPLOXQNE-FMIVXFBMSA-N	291.397	3.082	30	40	CGEB	
C#CCOc1cc(Br)cc(Br)c1	725239928	HQTASBWCMCPRKU-UHFFFAOYSA-N	289.954	3.224	30	40	CGEB	
C[C@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1	71918575	AGUOKWSOEMPAHD-NSHDSACASA-N	268.341	3.317	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/C2=NN(c3ccccc3)CC2)c1	42641	QTCRLRCUGOBTEH-SFQUDFHCSA-N	294.314	3.238	30	40	CGEB	
COC(=O)/C=C/C(=N\Nc1ccccc1)c1ccccc1	17322491	VRKKUAQKBLSVLY-DKLJFVBZSA-N	280.327	3.232	30	40	CGEB	
C/N=C(\NC(=S)Nc1ccccc1)c1ccccc1	8036200	TYSGIUGAWGDRFM-UHFFFAOYSA-N	269.373	3.050	30	40	CGEB	
CC1=C/C(=N\OC(=O)c2ccccc2Cl)C(C)=CC1=O	5194520	VOXWLDWOFRVCOI-GHRIWEEISA-N	289.718	3.328	30	40	CGEB	
C#CCn1/c(=N/C(=O)CC)sc2c3ccccc3ccc21	100910287	OWVOBBRHBPIHOL-ZCXUNETKSA-N	294.379	3.327	30	40	CGEB	
CC(=O)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1	292610	DAHBINYLJQZZCA-UHFFFAOYSA-N	262.268	3.425	30	40	CGEB	
C=CCn1c(SCCC#N)nnc1-c1ccoc1C	60384066	NGZDMOIBQUXHEB-UHFFFAOYSA-N	274.349	3.038	30	40	CGEB	
N#Cc1c(NO)nnc(-c2ccccc2)c1-c1ccccc1	3125850	UJEMFKFEKAQQIA-UHFFFAOYSA-N	288.310	3.483	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)SC1=S	1090601	LENMMTAHLLIUMK-FLIBITNWSA-N	279.361	3.213	30	40	CGEB	
N#Cc1cc2c(nc1N1CCC[C@H](C(F)(F)F)C1)CCC2	107802447	LVUVAIBGCIXVQT-LBPRGKRZSA-N	295.308	3.221	30	40	CGEB	
C[C@H](SCc1ccc(C#N)cc1)C(=O)NC(C)(C)C	12595744	NJRASIZSZLWVCL-NSHDSACASA-N	276.405	3.095	30	40	CGEB	
C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C#N)cc1	3221478	MALPELGQOGJNDS-AWEZNQCLSA-N	278.355	3.309	30	40	CGEB	
CCOC(=O)c1ccc(/N=C\c2ccccc2O)cc1	100199512	LFPLHVSNSZORMO-BOPFTXTBSA-N	269.300	3.320	30	40	CGEB	
N#CC1CN(Cc2ccccc2)CN(Cc2ccccc2)C1	19324343	PSDQOOQJPHTEIA-UHFFFAOYSA-N	291.398	3.102	30	40	CGEB	
C/C(=N\O)c1cc2c(ccc3ccccc32)oc1=O	9434523	RXHANHHPTQWHPJ-CXUHLZMHSA-N	253.257	3.144	30	40	CGEB	
N#Cc1cccnc1N[C@H]1CCOc2ccc(F)cc21	68765321	SLBVVMSODKOEPX-ZDUSSCGKSA-N	269.279	3.028	30	40	CGEB	
COc1ccc(OC)c(N/C=C2/CCC[C@@H](C)C2=O)c1	409179520	POOKXDWYXNCCRO-JPQYHBGPSA-N	275.348	3.389	30	40	CGEB	
N#Cc1ccc(Cn2c(=O)ccc3ccccc32)c(F)c1	70339879	JSQYPPSIYGUIBS-UHFFFAOYSA-N	278.286	3.061	30	40	CGEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC)c(OC)c1	225941788	CHXUQXOVIKAFSG-UHFFFAOYSA-N	263.337	3.245	30	40	CGEB	
C#CC[C@H](OC(=O)c1cccc([S@@](C)=O)c1)C(C)(C)C	195571995	YKJWXRMAAWMPAM-VBKZILBWSA-N	292.400	3.019	30	40	CGEB	
COc1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1	5026722	AKSYTQMXZPZDKH-WOJGMQOQSA-N	278.311	3.287	30	40	CGEB	
CCSc1ncc(-c2ccccc2N)cc1C#N	552865	WRSSBTDISDTLLJ-UHFFFAOYSA-N	255.346	3.314	30	40	CGEB	
CCCCCCCCCC(=O)N1CC[N+](C)(C)CC1	1714950	AFRPGGMCZWTALR-UHFFFAOYSA-N	269.453	3.046	30	40	CGEB	
N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1	535990	CRSVZYGPPGQECB-UHFFFAOYSA-N	298.302	3.112	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccccc2O)cc1	4691810	NXBNYUSXDBHELA-FLIBITNWSA-N	254.285	3.297	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2cccc(C)c2)s1	7594493	CLTQGLZKAGKVCL-UHFFFAOYSA-N	291.401	3.377	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccnc1	12528078	JMHYFRLWIADDJW-UHFFFAOYSA-N	299.333	3.129	30	40	CGEB	
CCC(=O)Nc1cccc(C#Cc2cccs2)c1	12763176	AECSSPTZYWUKHV-UHFFFAOYSA-N	255.342	3.496	30	40	CGEB	
CCOc1ccc(NC(=O)C2(C#N)CCCC2)cc1	12995666	KNOGWMDOZAVHIP-UHFFFAOYSA-N	258.321	3.108	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC	3909420	DJKQOEXUDHHMJK-LICLKQGHSA-N	296.330	3.026	30	40	CGEB	
CCCC/N=C(/NCCc1cccs1)N1CCCC1	72271883	DRDVLNJZRCMVOO-UHFFFAOYSA-N	279.453	3.132	30	40	CGEB	
N#Cc1ccccc1NC(=O)CCCOc1ccccc1F	20261504	MNTZTTYCEZFROQ-UHFFFAOYSA-N	298.317	3.495	30	40	CGEB	
N#Cc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1	77024155	PFUQSOKNHMDFBW-UHFFFAOYSA-N	281.702	3.285	30	40	CGEB	
C=C(C)COc1cc(C(=O)OC)cc2oc(C)cc12	72228370	CXXGLWNMNISMND-UHFFFAOYSA-N	260.289	3.483	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1ccc(C)cc1	223705364	UXGNMKYLQKPARR-UHFFFAOYSA-N	282.343	3.427	30	40	CGEB	
C=C(C)CN(CC)C(=O)COc1ccc(Cl)cc1	40158959	WKQXXUZVRDLJCW-UHFFFAOYSA-N	267.756	3.143	30	40	CGEB	
Cc1ccc(C(=O)/C=C/[n+]2ccccc2N2CCCC2)cc1	97454939	LSLQVEBAFBKPMD-RVDMUPIBSA-N	293.390	3.236	30	40	CGEB	
COc1ccc2c(C)cc(N/N=C/c3ccccn3)nc2c1	5392944	TXJDVIQBXBQWDG-YBFXNURJSA-N	292.342	3.393	30	40	CGEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1C	74946604	ASFXRVFMQSMKRZ-UHFFFAOYSA-N	266.300	3.128	30	40	CGEB	
Cc1ccc(C(=O)COc2nc(C)cc(C)c2C#N)cc1	554262	YRIQKWXJLXZRME-UHFFFAOYSA-N	280.327	3.140	30	40	CGEB	
Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(C)c1	580773	LHBDMGBMCAERSB-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc(O)c1O	587540	VTDJZZUBQABKNY-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
Cc1nn2c(=N)c(C#N)c[nH]c2c1-c1cccc2ccccc12	105887650	HVKNOBJTYPABAM-UHFFFAOYSA-N	299.337	3.142	30	40	CGEB	
CCCCC(=O)NC(=S)Nc1sc(C)c(C)c1C#N	9140943	HHDWMGXORZWVIW-UHFFFAOYSA-N	295.433	3.240	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C	100731081	SLARZQHNLGEXOZ-ZQIUZPCESA-N	280.432	3.007	30	40	CGEB	
CCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21	4170445	ODDFGNCDKYMYTC-UHFFFAOYSA-N	290.370	3.440	30	40	CGEB	
Clc1ccccc1-c1ccc(/C=N/c2nc[nH]n2)o1	6343824	NHRNMSOZPADKCI-VIZOYTHASA-N	272.695	3.469	30	40	CGEB	
COc1ccc2c(c1)CC/C(=C\c1c(C)n[nH]c1C)C2=O	48557173	YDMWWTJQUXSNOM-UKTHLTGXSA-N	282.343	3.248	30	40	CGEB	
COc1ccc(/N=C2\C=C(O)C(=O)c3ccccc32)cc1	12420298	MEDJUQWSJUNTEE-OBGWFSINSA-N	279.295	3.454	30	40	CGEB	
N#Cc1c(COC(=O)c2cccs2)cn2ccccc12	14852145	VDIFCSDAHYYCBZ-UHFFFAOYSA-N	282.324	3.229	30	40	CGEB	
N#Cc1c(NC(=O)c2ccno2)sc2c1CCCCC2	10253938	RTOPYRJCLFXOHG-UHFFFAOYSA-N	287.344	3.129	30	40	CGEB	
COc1ccccc1/C=C1\Nc2ccccc2C1=O	102000413	AMADAXZXHSENCM-UVTDQMKNSA-N	251.285	3.345	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(F)c(F)c2)c1	22530834	LTSZKIAVDYWBMJ-UHFFFAOYSA-N	257.239	3.198	30	40	CGEB	
COc1ccccc1/C=C/C=C/C(=O)c1c(C)nn(C)c1C	71855204	YDEKPNLPNHQHFQ-TWHYHQCRSA-N	296.370	3.498	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)cc1	12585877	LECSYVRLTUKEFC-INIZCTEOSA-N	280.327	3.145	30	40	CGEB	
Cc1ccc(-c2n[nH]cc2/C=N/n2cnc3ccccc32)o1	10184175	KYXHHTWVNCKFQN-DJKKODMXSA-N	291.314	3.210	30	40	CGEB	
CCOCc1ccc(CNc2ncccc2C#N)cc1	58394340	YMNVLMJRRHDFKR-UHFFFAOYSA-N	267.332	3.102	30	40	CGEB	
C[C@@H](NC(=O)Nc1cccc(OCC#N)c1)c1ccccc1	48516465	STDMKWZWNVRIAB-CYBMUJFWSA-N	295.342	3.472	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)CC1CCCC1	63238232	CMJBHGHFWVWCEB-UHFFFAOYSA-N	256.349	3.097	30	40	CGEB	
CN(C)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	9221109	WMCUKEPSHKYKMD-UHFFFAOYSA-N	279.343	3.071	30	40	CGEB	
COc1cccc(/C=C2/Cc3c(O)cccc3C2=O)c1OC	96931913	HBMPJHDILFKCDD-XFXZXTDPSA-N	296.322	3.232	30	40	CGEB	
C=CCNc1nc(-c2ccc3c(c2)[C@H](C)C(=O)N3)cs1	8296826	ADRRLYYSQATJKY-VIFPVBQESA-N	285.372	3.464	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2ccc(F)cc2)c1	49903767	UVQRLMUYYZYLBI-CYBMUJFWSA-N	298.317	3.155	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1cccc(F)c1	225854881	SKCKENQUCTZBOS-UHFFFAOYSA-N	257.312	3.082	30	40	CGEB	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(C)C	642814564	MCGFRRPDEZOYOT-UHFFFAOYSA-N	276.185	3.081	30	40	CGEB	
C=C(Br)COc1ccc2c(C)cc(=O)oc2c1	159432	SIEZLKYPPOEGKM-UHFFFAOYSA-N	295.132	3.389	30	40	CGEB	
C/C(Nc1ccccc1O)=C1/C(=O)C[C@H]2[C@@H]1C2(C)C	487772	MVIFPORDNBDLFA-IPMOPGEJSA-N	257.333	3.323	30	40	CGEB	
COc1cccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1	5638736	GMPFYTXSMLAFDL-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
N#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@@H]21	4721941	DWICUJLNMFJEDO-QXALJWCJSA-N	272.739	3.152	30	40	CGEB	
N#Cc1ccc(Oc2ncnc3sccc23)cc1	3341661	WPNOGZVUOUPVTI-UHFFFAOYSA-N	253.286	3.355	30	40	CGEB	
C=CCSc1nc2ccccc2c(O)c1C(=O)OC	2298165821	UPAVDNHZIMIGAV-UHFFFAOYSA-N	275.329	3.005	30	40	CGEB	
C[C@]1(CO)CCC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12	104135642	UEQNSYSNOGQLKL-BASLNEPJSA-N	262.393	3.491	30	40	CGEB	
O=C1CCCC(=O)C1=NNc1ccc(Cl)c(Cl)c1	3209965	YUYKKDNFWRTJGJ-UHFFFAOYSA-N	285.130	3.083	30	40	CGEB	
N#Cc1ccc(CCC(=O)NC2CCCCCC2)cc1	10744100	QPXBXFJPIXBLOU-UHFFFAOYSA-N	270.376	3.330	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1c1cccnc1	12738731	XBUFPENVGISAEB-HNNXBMFYSA-N	294.314	3.203	30	40	CGEB	
CC[C@@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1	4155605	KRKJNGOUGVFBSB-MRVPVSSYSA-N	264.350	3.313	30	40	CGEB	
C=CCOc1ccc(C(=O)N(C)[C@@H](C)c2ccccn2)cc1	68001482	DPIDFQJCZFDARV-AWEZNQCLSA-N	296.370	3.480	30	40	CGEB	
CC(C)OC(=O)COc1ccc(/C=N/c2ccco2)cc1	409187182	NCQBCPIUHPDRIP-LICLKQGHSA-N	287.315	3.361	30	40	CGEB	
COc1cccc(N/C(C)=C/C(=O)c2cccnc2)c1	32100591	DDLRMNRMKCNCHW-FMIVXFBMSA-N	268.316	3.289	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCc2ccncc2)cc1	225334437	ZOUOUALXKHOTCR-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
CC#C[C@@H](C)OC(=O)COc1ccc(Cl)cc1Cl	98087205	OJLCOQBXMNAXFY-SECBINFHSA-N	287.142	3.327	30	40	CGEB	
CC[C@@H](C)NC(=O)Nc1cccc(OCCCC#N)c1	47734850	JFBIGAWWWKDJKA-GFCCVEGCSA-N	275.352	3.289	30	40	CGEB	
COC(=O)c1ccc2nc(SCCCCC#N)oc2c1	89406893	FAJOSTAYVGEKSL-UHFFFAOYSA-N	290.344	3.400	30	40	CGEB	
CCOP(=O)(OCC)[C@@H](C#N)Cc1ccc(OC)cc1	5575959	WNHLGLYPKOVKGB-CQSZACIVSA-N	297.291	3.396	30	40	CGEB	
C(=N/Cc1ccccc1)\c1[nH]nnc1-c1ccccc1	5531631	NCIBMUWJFJNFLV-SFQUDFHCSA-N	262.316	3.091	30	40	CGEB	
Cc1ccc(C#N)c(S[C@@H](C(=O)O)c2ccccc2)n1	154672	MLUIDMPGQWTGRH-CYBMUJFWSA-N	284.340	3.180	30	40	CGEB	
CC1=Nc2ccccc2/C1=N/Nc1ccc2c(c1)OCCO2	100982657	HFQJGYSTGYSNPS-LVZFUZTISA-N	293.326	3.380	30	40	CGEB	
S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1	358448	POGYUPPWUGVVNU-UHFFFAOYSA-N	259.378	3.149	30	40	CGEB	
N#Cc1cnc(S[C@H]2CCCc3ccccc32)nc1N	46876051	HGFWYOMVWCZQMR-ZDUSSCGKSA-N	282.372	3.100	30	40	CGEB	
COc1ccc2oc(C(=O)N3CCC(C#N)CC3)c(C)c2c1	60240569	HSNLJPXIDUNCNF-UHFFFAOYSA-N	298.342	3.126	30	40	CGEB	
CC(=O)c1sc(N/N=C\c2sccc2C)nc1C	16746097	AWMOGEPTEHIQPJ-MLPAPPSSSA-N	279.390	3.470	30	40	CGEB	
COc1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])cc1	32176349	CGYHMEUXCLTFDG-GDNBJRDFSA-N	271.276	3.049	30	40	CGEB	
C[C@@H](CNC(=O)C1(C#N)CCCCC1)N(C)c1ccccc1	57388222	MEDQBOGRGJTGJB-HNNXBMFYSA-N	299.418	3.102	30	40	CGEB	
CC(C)(O)C#C/C=C(\Sc1ccccc1)C(C)(C)O	13370686	YXGQQPDKZQJSGP-KAMYIIQDSA-N	276.401	3.208	30	40	CGEB	
FC(F)(F)c1ccccc1/N=C1\NCCCS1	6508219	OLBPRIYBUPDMBA-UHFFFAOYSA-N	260.284	3.419	30	40	CGEB	
COc1ccc([C@H]2O[C@@]23CCc2ccccc2C3=O)cc1	163813	CBVVFQBKKXIOPB-QZTJIDSGSA-N	280.323	3.334	30	40	CGEB	
COc1ccccc1C(=O)/C=C1\C(=O)Nc2ccc(C)cc21	32646575	OQSFQOKOZIWPPN-UVTDQMKNSA-N	293.322	3.222	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])cnc1NCCCC1CCCC1	32829541	HUULGLAGGQJNNC-UHFFFAOYSA-N	274.324	3.244	30	40	CGEB	
COC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C	494377	AGBSPXZPJQZDKG-RQZCQDPDSA-N	286.331	3.177	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)c1cc2ccccc2o1	42296468	JFWLMPUCKRUWAL-LLVKDONJSA-N	256.305	3.055	30	40	CGEB	
Cc1ccc(/N=C\c2cc3c(cc2N)OCO3)cc1	100251292	QRHCDLFYOBJDPA-IUXPMGMMSA-N	254.289	3.057	30	40	CGEB	
O=C(/C=C/Nc1ccccc1)c1ccc2c(c1)OCO2	44842325	RFHMOFNZZUTLHC-CMDGGOBGSA-N	267.284	3.224	30	40	CGEB	
CC(C)C(=O)Nc1ccc(CNc2ccc(C#N)cn2)cc1	13012422	CGAZFULYMFZKOI-UHFFFAOYSA-N	294.358	3.160	30	40	CGEB	
CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O	5442863	SAQLJFRARRZFMN-NVNXTCNLSA-N	298.294	3.172	30	40	CGEB	
Cc1nc2ccc3c(nc(N=[N+]=[N-])n3C)c2nc1C	22049637	IJDGZXLRDRKKGV-UHFFFAOYSA-N	253.269	3.075	30	40	CGEB	in-vitro
C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H](c2ccccc2)O1	71827233	FMAFSUVUNDBYDU-GOEBONIOSA-N	298.386	3.059	30	40	CGEB	
C=C(Br)CCc1ccc(C(=O)OCC)o1	43209557	DAHSUKWEXRMJAY-UHFFFAOYSA-N	273.126	3.298	30	40	CGEB	
Cc1cc2c(cc1/C=N/n1cnnc1)[C@H](C)CC(C)(C)N2C	208213414	PJCVEXQXWNBPLT-PCQWDSEFSA-N	297.406	3.191	30	40	CGEB	
Cc1ccc2c(c1)N/C(=C/C(=O)c1cccs1)C(=O)O2	100820637	AHGGCTKNSZDQPW-DHZHZOJOSA-N	285.324	3.154	30	40	CGEB	
C[C@H](CC#N)n1nc2c(c1C(F)(F)F)CCCC2	12395616	AYSPXLZWTUNSRM-MRVPVSSYSA-N	257.259	3.255	30	40	CGEB	
N#Cc1nc(-c2cccs2)oc1NCc1ccncc1	27662945	GVZNFBMEBZHXAB-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1cccs1)CO2	96993432	JMYPLJSXQAGXGZ-YFHOEESVSA-N	272.325	3.415	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1	8378654	IRJNHDZXPVHAOH-JXMROGBWSA-N	258.280	3.326	30	40	CGEB	
C=CC[C@H](C)NC(=O)CCc1c[nH]c2ccc(C)cc12	73769624	KIIFMJFDFAZERG-ZDUSSCGKSA-N	270.376	3.490	30	40	CGEB	
COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)c1	408909314	GHZKIHBWXGTISK-YBEGLDIGSA-N	285.303	3.358	30	40	CGEB	
C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)CCCC2	225788212	OQWDSNABVFAPFU-INIZCTEOSA-N	273.376	3.025	30	40	CGEB	
O=C(O)/C=C/[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95682098	AYHWXFOMIRCWPY-QPHDTYRISA-N	290.081	3.095	30	40	CGEB	
C[C@H]1CCCCN1C[C@H]1CCCN(c2ccc(C#N)nc2)C1	253369245	AFJULFWKRVXENH-JKSUJKDBSA-N	298.434	3.044	30	40	CGEB	
N#Cc1cc(Br)cc([C@H]2CC2(F)F)c1	1857778832	HWQRALSJPQBJBD-SECBINFHSA-N	258.065	3.443	30	40	CGEB	
Cc1ccc(N/N=C(\C#N)C(=O)c2ccc(C)cc2)cc1	103915150	JMPFTLMMRQJVSJ-CAPFRKAQSA-N	277.327	3.478	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)Cc2ccncc2)cc1C	420096	OVRVPBRZWWGCCT-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
C=C(C)CN(CC)C(=O)Cn1cnc2cc(C)c(C)cc21	78540724	CVVAMTBZLQFJMI-UHFFFAOYSA-N	285.391	3.078	30	40	CGEB	
COc1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1	101643116	MEDJUQWSJUNTEE-SDXDJHTJSA-N	279.295	3.454	30	40	CGEB	
O=C1Sc2ccccc2/C1=N\Nc1ccccc1[N+](=O)[O-]	104246968	GYBYYEWERAJLMF-DTQAZKPQSA-N	299.311	3.043	30	40	CGEB	
O=C1C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21	100172097	UYDXOFSMBKSLPM-SDXDJHTJSA-N	293.282	3.164	30	40	CGEB	
CSc1ncccc1C(=O)OCc1ccc(C#N)cc1	3262896	WLHYLOCAUPRATP-UHFFFAOYSA-N	284.340	3.032	30	40	CGEB	
COc1ccc(CN2[C@@H]3CCC[C@@H]2CC(=NO)C3)cc1	100492424	YEIFPAICVRIARE-HUUCEWRRSA-N	274.364	3.042	30	40	CGEB	
C=CCNC(=O)c1cccc(OCCc2ccccc2)c1	10329648	BNLPWLJTPGNLHQ-UHFFFAOYSA-N	281.355	3.224	30	40	CGEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1ccccc1)O2	6623975	IVERTRYIRDWYOU-ZSOIEALJSA-N	252.269	3.317	30	40	CGEB	biogenic
C[C@H](Nc1ncc(C#N)cc1Cl)c1ccccn1	68658908	NSZZOOLNAVUOQQ-VIFPVBQESA-N	258.712	3.175	30	40	CGEB	
N#Cc1ccc(CNc2cccc(-c3nc[nH]n3)c2)c(F)c1	95974287	PSEDFGFHFJAPRK-UHFFFAOYSA-N	293.305	3.095	30	40	CGEB	
C=C[C@@H](C)NC(=O)N(C)Cc1ccc(Cl)c(F)c1	89894453	ISZSGUWRSYTHSB-SECBINFHSA-N	270.735	3.195	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2cccc([C@H](C)O)c2)C1=O	409178048	IJYVNNWYCLWURB-XOYZKQBYSA-N	259.349	3.425	30	40	CGEB	
C=CCC(C#N)(C#N)[C@@H](CC(C)=O)c1ccccc1	34458934	AJCCEJWYCIMWOR-HNNXBMFYSA-N	252.317	3.359	30	40	CGEB	
C[C@@H](O)c1cccc(N/C=C/C(=O)c2ccco2)c1	523900	QZWIOEWFGWXOKQ-WSKFYRRCSA-N	257.289	3.141	30	40	CGEB	
CN(C)/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	16163167	YHEZOPIAESEIIK-PXNMLYILSA-N	292.722	3.194	30	40	CGEB	
N#C[C@@H](/C=C\c1ccccc1)Nc1ccccc1CO	16979103	BRAZGJXSZBRPBE-BLIJAFNYSA-N	264.328	3.196	30	40	CGEB	
CSC(=S)N/N=C(C)/C=C\c1ccccc1	17139391	OTMJGESYFHYIST-JQHRQWORSA-N	250.392	3.313	30	40	CGEB	
O=S(=O)(/N=C(\O)c1cccc(Cl)c1)c1ccccc1	267737	DJSQINVZCPTFCW-UHFFFAOYSA-N	295.747	3.034	30	40	CGEB	
Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1Cl	531790	HZMMKVPICGICMK-UHFFFAOYSA-N	272.735	3.288	30	40	CGEB	
N#Cc1cccc(/N=C/c2ccc3c(c2)OCO3)c1	46376	JGIKYVYFTHRBNG-RQZCQDPDSA-N	250.257	3.038	30	40	CGEB	
C[C@@H](NC(=O)NCC#Cc1ccccc1)c1ccccc1	32802860	LSSLSJDHTLXREH-OAHLLOKOSA-N	278.355	3.099	30	40	CGEB	
COc1ccc(C)cc1C(=O)C[n+]1ccc2ccccc2c1	1667449	LYYHHCGQVOZRLI-UHFFFAOYSA-N	292.358	3.327	30	40	CGEB	
O=C1C=C([C@@H](O)c2ccccc2Cl)C(=O)c2ccccc21	2044388	RQBMBOQXLYFWFO-KRWDZBQOSA-N	298.725	3.379	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C2/C[C@H]3C=CC[C@H]23)nc1	34878219	ZSLDGHZUWWMULU-WSFGNJIJSA-N	267.254	3.464	30	40	CGEB	
C[C@H](Nc1ccc(F)cc1)C(=O)Nc1sccc1C#N	28907256	PCQPPZSDLFVVCB-VIFPVBQESA-N	289.335	3.198	30	40	CGEB	
Cn1nccc1/C=C/C(=O)c1ccc(N2CCCCC2)cc1	6276400	GLLPHDFPFPRDKI-MDZDMXLPSA-N	295.386	3.307	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)CC(C)(C)c1ccccc1	69809593	DORKVEWQFULIFG-CYBMUJFWSA-N	258.365	3.115	30	40	CGEB	
N#C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C1CCCCC1	94817916	FRJSTOODPMCYNI-HNNXBMFYSA-N	292.329	3.096	30	40	CGEB	
COC[C@H](NCc1ccc(F)c(C#N)c1)c1ccc(C)o1	97110703	WWIQETCBCIXPAY-HNNXBMFYSA-N	288.322	3.076	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2cccc(F)c2)cc1	216807523	XTKDJKQCQBRJIO-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
Cc1ccc(Cc2c(N)cc(C#N)n2C(C)C)cc1	225851778	WOHKHNNLHUVLAI-UHFFFAOYSA-N	253.349	3.422	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867274	GBDNKYKWIQKBRL-CHWSQXEVSA-N	274.412	3.080	30	40	CGEB	
COc1ccccc1Oc1c(N)cc(C#N)n1CC(C)C	225883201	PVSHRBYXZQYPHH-UHFFFAOYSA-N	285.347	3.399	30	40	CGEB	
N#C[C@H]1[C](NC(=O)c2cccnc2)SC2=C1CCCC2	575083901	BSXCNIQXAAHTTN-GFCCVEGCSA-N	284.364	3.016	30	40	CGEB	
CN1/C(=C/C=C\N=C(C#N)C#N)C(C)(C)c2ccccc21	17108573	BVOMRWBPLDTMKS-GQAHHDQSSA-N	276.343	3.300	30	40	CGEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1O	4277147	FMSBHAKDHXMYSB-MDZDMXLPSA-N	269.256	3.197	30	40	CGEB	
C(=N/C[C@H]1OCCc2ccccc21)\c1ccccc1	431930	UIVPYFZVWXGRQI-YPOUMIDOSA-N	251.329	3.420	30	40	CGEB	
CCOCC(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1	76606616	WVQKOMWBWRDQOU-VIFPVBQESA-N	294.763	3.162	30	40	CGEB	
C=CCC[C@@](C)(O)[C@@H](C=C)S(=O)(=O)c1ccc(C)cc1	2074675	GQSZERMEGSGPFS-HZPDHXFCSA-N	294.416	3.041	30	40	CGEB	
CC(C)Oc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1	49151316	WHDNHVLCIWDKLT-RMKNXTFCSA-N	270.332	3.103	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1c[nH]c2ccccc12	5866858	UWOKBEMQTDJVOM-UHFFFAOYSA-N	261.284	3.292	30	40	CGEB	
CCc1cnccc1C(=O)N(c1ccc(C#N)cc1)C1CC1	97110823	GHTWDHNWRIKIQO-UHFFFAOYSA-N	291.354	3.325	30	40	CGEB	
CCn1c(N/N=C/c2ccc(C#N)cc2)nc2ccccc21	408691999	AZDVIIWFUFAUON-XDHOZWIPSA-N	289.342	3.374	30	40	CGEB	
CC[C@H](C)Oc1cc(CNc2cnccc2C#N)ccn1	225601240	LQIJEGFVQRAQGK-LBPRGKRZSA-N	282.347	3.138	30	40	CGEB	
N#CCc1ccc(NC(=S)NCc2ccccc2F)cc1	225835378	JSBUEYCQTCADPJ-UHFFFAOYSA-N	299.374	3.378	30	40	CGEB	
CCCCCCCCC(=O)Nc1ccccc1C(N)=O	97941769	UEBJPZFLYKXJFE-UHFFFAOYSA-N	276.380	3.475	30	40	CGEB	
Cc1cccc(C)c1OCCCN(CCC#N)CCC#N	95399805	HQRYRDPFWFDZCC-UHFFFAOYSA-N	285.391	3.202	30	40	CGEB	
Cc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C	29427175	UHIGFCNPVWPLHC-UHFFFAOYSA-N	277.299	3.395	30	40	CGEB	
CC[C@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1	40104340	UUZLUYQESDQRFF-QMMMGPOBSA-N	251.717	3.132	30	40	CGEB	
CCCCCCCC[S@](=O)CCCCC(=O)O	100246029	CLOFVXGPZXCKLU-QGZVFWFLSA-N	262.415	3.351	30	40	CGEB	
N#Cc1cccc(NCc2ccc(O)c3ncccc23)c1	12062414	QRJCRTRFGCGENY-UHFFFAOYSA-N	275.311	3.424	30	40	CGEB	
Cc1ccc2nc([C@H]3CCCN([C@@H](C)CC#N)C3)[nH]c2c1	97032962	HMFAPOWGFKHVKF-KBPBESRZSA-N	282.391	3.353	30	40	CGEB	
COc1ccc(/C=C\C(=O)C(C)(C)Br)cc1	8655792	BMAOFKCYLVTSMJ-TWGQIWQCSA-N	283.165	3.451	30	40	CGEB	
Cc1ccc(-c2nnc(SCCCC#N)n2C)cc1	12593791	MPRKYFSYCLKIPS-UHFFFAOYSA-N	272.377	3.186	30	40	CGEB	
N#C[C@]1(c2ccccc2)CCC(=O)N1Cc1ccccc1	2268916	ZKHREHKKKDLFEU-SFHVURJKSA-N	276.339	3.228	30	40	CGEB	
Clc1ccc(N/N=C/c2ccccc2Cl)nn1	4154730	MILDPVOGICPSCH-VGOFMYFVSA-N	267.119	3.229	30	40	CGEB	
CC/N=C(/S)Nc1ccc(N2CCCCC2)cc1	13683965	BOLOBYUMAPYVRC-UHFFFAOYSA-N	263.410	3.395	30	40	CGEB	
Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1[N+](=O)[O-]	6287440	BYXXOCCFYXRTTH-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccco2)cc(OC)c1	83920051	TYOYNCYSFCIJAD-AATRIKPKSA-N	258.273	3.193	30	40	CGEB	
N#Cc1ccc(C(=O)C(Cl)(Cl)Cl)cc1F	308795458	KBKWGTYFXUFVGS-UHFFFAOYSA-N	266.486	3.250	30	40	CGEB	
O=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	34050550	TXJWMEJYJVYJPT-UHFFFAOYSA-N	256.145	3.466	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Nc1cccc(OC2CCCC2)c1	36394177	WUNYUTLMIFTHBD-CYBMUJFWSA-N	288.391	3.111	30	40	CGEB	
C[C@H]1C[C@@H](C)CN(c2oc(-c3cccnc3)nc2C#N)C1	35672210	FQTPBAMDZUXJRK-TXEJJXNPSA-N	282.347	3.091	30	40	CGEB	
Cc1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)cc1	198088591	KVSUICZUJNYGKR-UHFFFAOYSA-N	295.191	3.356	30	40	CGEB	
CN1CCc2nc(Cl)c(C#N)c(-c3ccccc3)c2C1	96511127	XJNVHEZGCRWYRY-UHFFFAOYSA-N	283.762	3.262	30	40	CGEB	
C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1	5480624	DHKVYFWSJVHOHI-INIZCTEOSA-N	280.327	3.106	30	40	CGEB	
Oc1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1	15225186	JPWUEXJYMKWMOQ-RQZCQDPDSA-N	298.733	3.435	30	40	CGEB	
Oc1ccccc1/C=N/N=C/CCc1ccccc1	16919641	MZTZFSDMDKIZDC-PWDIZTEBSA-N	252.317	3.430	30	40	CGEB	
CCCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)F	169795739	PDIKRNFXCQXNBZ-UHFFFAOYSA-N	286.143	3.383	30	40	CGEB	
Oc1ccccc1/C=N/c1nonc1-c1ccccc1	5490373	SBDRHCSZJMNLKO-MHWRWJLKSA-N	265.272	3.193	30	40	CGEB	
O=C(C=C1SCCS1)/C=C/c1cccc([N+](=O)[O-])c1	5568978	WRZBQHLTVWMJCC-SNAWJCMRSA-N	293.369	3.499	30	40	CGEB	
N#Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1	4922423	MOZWXFVNMZPTPB-GIJQJNRQSA-N	299.717	3.356	30	40	CGEB	
Cc1cccc(N2CCN(Cc3cccc(C#N)c3)CC2)c1	22264478	XWXNSRZAZQPROP-UHFFFAOYSA-N	291.398	3.189	30	40	CGEB	
N#Cc1cccnc1N1[C@H]2CC[C@H]1CC(=CC1CC1)C2	1775975515	BZWBLBRTSBYLRB-HOTGVXAUSA-N	265.360	3.421	30	40	CGEB	
S=C(NN=C(c1ccccc1)c1ccccc1)NC1CC1	6332674	QNMLRCRYGCXVSH-UHFFFAOYSA-N	295.411	3.066	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cn1	23444211	LSJHHTHQBNTGMQ-UHFFFAOYSA-N	271.707	3.167	30	40	CGEB	
CCN(CC)C(=O)Nc1cccc(OCCCC#N)c1	47737119	HVBDGDBRLOLEJZ-UHFFFAOYSA-N	275.352	3.243	30	40	CGEB	
N#Cc1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1	57286384	IUZRKFMPRFNBAC-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
O=[N+]([O-])c1cccc(N/N=C2/C=Nc3ccccc32)c1	110472104	IUBRNTCKGWFTJJ-VKAVYKQESA-N	266.260	3.127	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2cccc(OCC)c2)o1	27562385	FSBZAZWPPKRUAN-VCHYOVAHSA-N	296.330	3.424	30	40	CGEB	
N#CCCSc1nc(N)c2c3c(sc2n1)CCCC3	12631958	QYXSIHZGCKLFFG-UHFFFAOYSA-N	290.417	3.158	30	40	CGEB	
CC[C@H]1NC(SC)=NC(C)=C1C(=O)c1ccccc1	5686582	HZJAZQJLZXWWSI-GFCCVEGCSA-N	274.389	3.244	30	40	CGEB	
CCc1cc(C)n(Cc2cccc(C(=O)OC)c2)c1C#N	78405296	SMELXQLHHITVLU-UHFFFAOYSA-N	282.343	3.066	30	40	CGEB	
CON(C)C(=O)c1ccccc1Sc1ccccc1C#N	42160729	DXQKGVFKJBBFER-UHFFFAOYSA-N	298.367	3.343	30	40	CGEB	
N#Cc1ccc(OC(Cl)(Cl)Cl)cc1F	95215768	ZQUYNVJOVCPYEN-UHFFFAOYSA-N	254.475	3.404	30	40	CGEB	
CCN(Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345275	LFTHKQZHIHKPEK-SXFHDUHSSA-N	258.365	3.137	30	40	CGEB	
C#CCN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1	24601116	QWHDSPYFIGEZET-GOSISDBHSA-N	288.350	3.315	30	40	CGEB	
C=C(C)CN(CC)C(=O)N[C@@H](CC)c1ccncc1	74438003	BMNOSMKRRSFHMO-AWEZNQCLSA-N	261.369	3.140	30	40	CGEB	
CC(C)=CCOc1cccc(C(=O)N(C)CCC#N)c1	76041306	RVOYNGXOKFLNAK-UHFFFAOYSA-N	272.348	3.017	30	40	CGEB	
COc1ccc(-c2sc(N)c(C#N)c2C)cc1OC	1743990	IMUVKVPYYNNATC-UHFFFAOYSA-N	274.345	3.195	30	40	CGEB	
C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccn1	8053728	ZCGOPSOCMIMPJC-SNVBAGLBSA-N	268.276	3.035	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2cc(C#N)n(C)c2C)o1	40018085	JOASBONMBRVGQD-AATRIKPKSA-N	254.289	3.003	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1cccc(C(F)(F)F)c1	40358310	XTVUWUUARYOTSH-LBPRGKRZSA-N	270.254	3.127	30	40	CGEB	
S=C(NCc1ccccc1)NN=C1CCCCCC1	6299030	ZWJRQTRUKXUECQ-UHFFFAOYSA-N	275.421	3.361	30	40	CGEB	
CCCCCCCCc1c(O)nc(SCC)[nH]c1=O	59103747	GEDAPHCDRLVCRB-UHFFFAOYSA-N	284.425	3.491	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2c(C)nn(C)c2C)cc1	6922776	KONVRFIDFQMXMH-MDZDMXLPSA-N	254.333	3.241	30	40	CGEB	
C[C@@H](Sc1ccccn1)C(=O)Nc1cccc(C#N)c1	7699521	ZRLISMWPCNRNMY-LLVKDONJSA-N	283.356	3.073	30	40	CGEB	
CC1(NCC(=O)Nc2sccc2C#N)CCCCCC1	69704714	IBJAMCAXTPWYBR-UHFFFAOYSA-N	291.420	3.261	30	40	CGEB	
N#C[C@H](NC(=O)c1ccsc1)c1cccc(Cl)c1	69815448	BQTMZHULJCXFSA-LBPRGKRZSA-N	276.748	3.396	30	40	CGEB	
CC(=O)C(C(C)=O)=C1Nc2cc(C(C)(C)C)ccc2O1	40546141	AJMUIHGLQKPTGV-UHFFFAOYSA-N	273.332	3.178	30	40	CGEB	
Cc1ccc(Cl)cc1-c1ccc(C(=O)NO)o1	226290179	ZGKLQXXZZQKCDX-UHFFFAOYSA-N	251.669	3.027	30	40	CGEB	
Cc1cc(C)nc(N=C(O)c2cccnc2C2CC2)n1	329601335	FCSOPCFFSZHLPO-UHFFFAOYSA-N	268.320	3.002	30	40	CGEB	
Fc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1	254485762	DIUTUTHBTDGOMB-UHFFFAOYSA-N	298.346	3.255	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(F)ccc2F)c1	19470965	MMRHJSJRLBCJFZ-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
COc1ccc(NCc2ccccc2C#N)c(OC)c1	1872894	IUOXKFBLZHOFMP-UHFFFAOYSA-N	268.316	3.188	30	40	CGEB	
COc1ccc(/C=C/C(=O)CCN2CCCCC2)cc1	1687265	OBZPTHOMUJZVBC-VMPITWQZSA-N	273.376	3.154	30	40	CGEB	
CCC1=CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4273562	PLCQRJYAZBQAGY-KAMYIIQDSA-N	290.279	3.401	30	40	CGEB	
Cc1nnc(NCc2ccccc2Cl)c(C#N)c1C	24052701	SHQKAZUCTHAHGR-UHFFFAOYSA-N	272.739	3.231	30	40	CGEB	
C(=N/c1ccccc1)\c1ccc(N2CCOCC2)cc1	100504950	PFBYGEGREFBQBL-NBVRZTHBSA-N	266.344	3.274	30	40	CGEB	
CCS/C(N)=N\N=C/c1cc(Cl)cc(Cl)c1O	53224757	CNOHLZCKQDSUDQ-RZNTYIFUSA-N	292.191	3.101	30	40	CGEB	
N#C[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1	57556754	OHCFOFHYGKWXMU-SECBINFHSA-N	269.131	3.122	30	40	CGEB	
Cc1cc([C@H](C)NC(=O)COc2ccc(C#N)cc2)c(C)o1	58192677	RDWGKENSULPKJH-LBPRGKRZSA-N	298.342	3.024	30	40	CGEB	
C=C(Br)CNC(=O)C1(c2cccc(C)c2)CC1	58291132	FWTMPBNTNBRSAE-UHFFFAOYSA-N	294.192	3.051	30	40	CGEB	
S=C(N/N=C1/CCc2ccccc21)NC1CCCCC1	13139205	VRWJNKHRIGZIJT-SDXDJHTJSA-N	287.432	3.134	30	40	CGEB	
COc1cc(/C(C)=N\O)ccc1OCc1ccccc1	19809208	DPQDPRNUDZTVRI-ATVHPVEESA-N	271.316	3.472	30	40	CGEB	
CO/C(O)=N/c1nnc(-c2ccccc2Cl)s1	17209242	CLPZQGXGPKJOMN-UHFFFAOYSA-N	269.713	3.050	30	40	CGEB	
CC[C@](CO)(NCc1cc(C#N)ccc1F)c1ccccc1	69669667	UBHGEYFYWPQBAU-GOSISDBHSA-N	298.361	3.085	30	40	CGEB	
COc1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1	408963343	NHXAUGCAZCXRFY-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1	32269238	UYJKIJFMIYDZCR-GDNBJRDFSA-N	271.276	3.049	30	40	CGEB	
N#Cc1cccc(-c2cn3nc(Br)ccc3n2)c1	66339871	HSSZIFFCNFVRKS-UHFFFAOYSA-N	299.131	3.030	30	40	CGEB	
SCc1cc(CS)c(CS)cc1CS	3843445	LJODQQVXMSKBHT-UHFFFAOYSA-N	262.490	3.406	30	40	CGEB	biogenic
C=C(C)CNc1ccccc1C(=O)NCc1ccco1	32810861	KJOHITSXDRAZTL-UHFFFAOYSA-N	270.332	3.198	30	40	CGEB	
CCc1nc(SCc2ccc(C)cc2)nc(N)c1C#N	225891608	HRTRWNNYPNGOJY-UHFFFAOYSA-N	284.388	3.094	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1CCC(C)CC1	225866499	BEJIXALZOFNFKU-GFCCVEGCSA-N	260.385	3.149	30	40	CGEB	
C#Cc1cccc(NC(=O)N(CC(C)C)C2CC2)c1	43982418	JEMVPNXEEWBZMO-UHFFFAOYSA-N	256.349	3.320	30	40	CGEB	
N#Cc1c(Cl)nc2c(c1-c1ccc(F)cc1)COCC2	96511100	OSPFPQFIEJMVMB-UHFFFAOYSA-N	288.709	3.485	30	40	CGEB	
C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(C)cc1O	104894427	GNZGUZHRYSZQFU-GZTJUZNOSA-N	284.315	3.235	30	40	CGEB	
C/N=C1\C=C/C(=C(/N)c2ccc(NC)c(C)c2)C=C1C	402249	YTMHBHWKCGWZGK-GPTUVENPSA-N	267.376	3.293	30	40	CGEB	
O=C1c2ccccc2CC[C@]12O[C@@H]2c1ccccc1	159814	KEGOBJMZUSOZFM-SJORKVTESA-N	250.297	3.326	30	40	CGEB	
Cc1ccoc1C(=O)[C@@H](C#N)C(=O)c1cccc(C)c1C	100779614	IJGZLFWQVGMJAO-AWEZNQCLSA-N	281.311	3.410	30	40	CGEB	
N#Cc1c(-c2ccccc2)cc(-c2ccco2)[nH]c1=O	521062	ZHLBUFWXBMYJKT-UHFFFAOYSA-N	262.268	3.174	30	40	CGEB	
CCCCCCC=C(C(=O)OCC)C(=O)OCC	1600393	PHTWTKAHOJRDME-UHFFFAOYSA-N	256.342	3.009	30	40	CGEB	
N#Cc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1	22313853	YAABWUXIMQGWLS-UVTDQMKNSA-N	297.383	3.014	30	40	CGEB	
O=C1C(=C2C=Cc3ccccc3N2)C(=O)c2ccccc21	100350904	NRANXTWANPHZAU-UHFFFAOYSA-N	273.291	3.459	30	40	CGEB	
N#CCOc1ccccc1[C@@H]1NN=C(c2ccccc2)S1	59409049	BONVMCAKBIHFSD-MRXNPFEDSA-N	295.367	3.286	30	40	CGEB	
CC(C)CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N	35672462	GVWRGLHQIGQOFQ-UHFFFAOYSA-N	286.291	3.189	30	40	CGEB	
O/N=C1\C[C@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1	104195067	KMELCHREZIDTNB-ZKEVPBPXSA-N	259.349	3.305	30	40	CGEB	
N#CCCCC(=O)c1cccc(I)c1	2392828	MCFPGDNZAWKIMX-UHFFFAOYSA-N	299.111	3.168	30	40	CGEB	
CC(C)(C)c1cc(CCC(=O)NO)cc(C(C)(C)C)c1O	13510667	SCUCTSXFKMZLNB-UHFFFAOYSA-N	293.407	3.425	30	40	CGEB	
C#CC(CC)(CC)NC(=S)Nc1ccc(F)cc1F	13841395	PUPIRABEXQITEP-UHFFFAOYSA-N	282.359	3.443	30	40	CGEB	
CCN(CC)CCCNc1oc(-c2ccccc2)nc1C#N	4980035	AWZSFNWPZKJKES-UHFFFAOYSA-N	298.390	3.357	30	40	CGEB	
COc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1OC	4905654	QIYFRGBTMNMNNK-UHFFFAOYSA-N	299.286	3.227	30	40	CGEB	
CCNc1nc(SCCC#N)nc2ccccc12	8545814	GFORKIXAWMIQIZ-UHFFFAOYSA-N	258.350	3.067	30	40	CGEB	
CC/N=C1/S/C(=C/c2cccc(OC)c2)C(=O)N1CC	210152588	DRJUAKGFUJTKLA-ZVRISXNUSA-N	290.388	3.007	30	40	CGEB	
C=C[C@@H]1CCCCN1C(=O)CC1(CC(=O)O)CCCCC1	634944794	FEPCZVWTSATWQQ-CQSZACIVSA-N	293.407	3.369	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(N(C)C)cc1	95632989	KEUBDNBKMRKQIN-WMLDXEAASA-N	259.393	3.291	30	40	CGEB	
CCn1nc(/C=C/c2ccncc2C#N)c2ccccc21	390834799	ZVRLYOYCGBDOQX-BQYQJAHWSA-N	274.327	3.493	30	40	CGEB	
C/C(=N\OCc1ccccc1)c1sc2ncnn2c1C	5533984	CLHRTWULOJJUPC-LICLKQGHSA-N	286.360	3.040	30	40	CGEB	
Cc1noc2c1[C@@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2	13722197	YVAYAZUXLZQZTI-OAHLLOKOSA-N	296.326	3.253	30	40	CGEB	
Cc1c(C(=O)O)oc2c1/C(=N\Nc1ccccc1)CCC2	100925985	ZMYQNYAGZDYXTD-PDGQHHTCSA-N	284.315	3.439	30	40	CGEB	
COc1ccc(C(=O)C(C(C)=O)=C2SCCS2)cc1	47389	PJVHNMQTOGFDGS-UHFFFAOYSA-N	294.397	3.159	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3F)[C@]3(C#N)C[C@H]1CC[C@]23C	540088	YAILYRXPNDLNJT-IUHNQTRMSA-N	298.361	3.370	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=N/NCc1ccc(Cl)cc1	10118832	AZIKJJJXPLHZQL-LICLKQGHSA-N	289.722	3.372	30	40	CGEB	
C#CCOc1cccc(CN2CCn3cccc3[C@H]2CC)c1	57605211	VIVCJTPQYXOVCZ-GOSISDBHSA-N	294.398	3.467	30	40	CGEB	
CC1(C)CC(=O)C/C(=N/c2nc3ccccc3[nH]2)C1	100098464	GNCROIRHMZONLP-YBEGLDIGSA-N	255.321	3.415	30	40	CGEB	
C[C@@H](NC(=O)NCc1cccc(F)c1)c1ccc(C#N)cc1	36394890	UQJLVVSCNFZFNF-GFCCVEGCSA-N	297.333	3.258	30	40	CGEB	
CCN(Cc1nc2cc(Cl)ccc2n1C)C[C@@H](C)C#N	49236497	IAENLHOMYXPAAL-NSHDSACASA-N	290.798	3.208	30	40	CGEB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)C/C2=N\O	13732810	YEOQBMPIBWLDJL-JIUKNFRESA-N	283.327	3.418	30	40	CGEB	
Cc1ccc(C(=O)OCc2cccc(C#N)c2)s1	5975036	XWABHENVUVENKM-UHFFFAOYSA-N	257.314	3.285	30	40	CGEB	
N#CCc1ccc(NC(=O)CSC2CCCC2)cc1	7817478	SOFUSVZJXHLQRK-UHFFFAOYSA-N	274.389	3.367	30	40	CGEB	
CCCNc1nc(-c2ccc(F)cc2)c(C#N)c(N)c1C#N	96336603	PBMHSYXPFGJYDA-UHFFFAOYSA-N	295.321	3.035	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@@H]2Oc3ccccc3[C@@H]2C)n1	96410105	JGVDNIPCJUGVCD-JOYOIKCWSA-N	286.335	3.081	30	40	CGEB	
N#Cc1c(O)ncc(Br)c1-c1ccccc1	256051733	KJLJADINVYLGJA-UHFFFAOYSA-N	275.105	3.088	30	40	CGEB	
CSc1ccc(F)c(C)c1B1OC(C)(C)C(C)(C)O1	642814846	ZPQAGBWZEUTDJG-UHFFFAOYSA-N	282.189	3.155	30	40	CGEB	
N#CCOC(=O)c1c[nH]cc1-c1ccc(Cl)s1	52229456	IRNSEZAEGDAKIC-UHFFFAOYSA-N	266.709	3.077	30	40	CGEB	
C=CCn1c(SCC(=C)C)nc2sccc2c1=O	72736618	DIFLMCOVTDEELI-UHFFFAOYSA-N	278.402	3.312	30	40	CGEB	
Cc1cccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)c1	13097531	PYLHWHQTUBQSLT-YBEGLDIGSA-N	288.306	3.211	30	40	CGEB	
O/N=C1/CCCCCCCCCC[C@H]1N1CCOCC1	19594340	UHWKZVVMMNHMGC-CFBLSMTOSA-N	282.428	3.432	30	40	CGEB	
C[C@H](Cc1nnc(SCC#N)o1)c1ccccc1	40457016	LKXBBXRNKRTFIC-SNVBAGLBSA-N	259.334	3.031	30	40	CGEB	
Cc1ccc(-n2ncc3cc(C#N)c(C#N)cc32)cc1	78549348	ZCTBCORWESILBO-UHFFFAOYSA-N	258.284	3.077	30	40	CGEB	
Cc1cc(C)nc(N/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)n1	103380421	XLICYCIKTLASOO-IPQBXTHCSA-N	270.380	3.484	30	40	CGEB	
COc1ccc([C@@](C#N)(CCC#N)C(C)C)cc1OC	34109759	RSTPHKRGPMBLJJ-MRXNPFEDSA-N	272.348	3.425	30	40	CGEB	in-vitro
Cc1cccc(C)c1NC(=O)CNc1ccc(C#N)cc1	9217736	TWCZNSABMAESAT-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
C/C(=N\c1cccc(N(C)S(C)(=O)=O)c1)C(C)(C)C	105867179	DTPBQRFKOSOMQK-RVDMUPIBSA-N	282.409	3.221	30	40	CGEB	
CCC[C@@H]1NC(=O)N(c2ccccc2)C(C)=C1C(C)=O	107941459	UADLIFFHTHZDDJ-AWEZNQCLSA-N	272.348	3.248	30	40	CGEB	
C/C(=N\CCc1ccccn1)c1cc2ccccc2oc1=O	68601409	FAHQBTJZKOTWST-CPNJWEJPSA-N	292.338	3.240	30	40	CGEB	
Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1	3909698	OFZVMVBCQIDHQW-RIYZIHGNSA-N	260.318	3.201	30	40	CGEB	
COc1ccccc1[C@H](C)Nc1ncccc1C#N	15170200	XICOPSCRISNJJE-NSHDSACASA-N	253.305	3.135	30	40	CGEB	
C/C(=N\Oc1cc(N)cc([N+](=O)[O-])c1)c1ccc(C)cc1	5935673	RODQXFOMPOIEBT-GZTJUZNOSA-N	285.303	3.288	30	40	CGEB	
Cc1nn(C)c2ncc(N[C@@H](C)c3ccc(C#N)cc3)cc12	95350766	CGVMRCOITKAECT-NSHDSACASA-N	291.358	3.322	30	40	CGEB	
C=CCN(CC=C)C(=O)Nc1ccc2c(c1)nc(C)n2C	409140897	FOIFOVDKNWBKPY-UHFFFAOYSA-N	284.363	3.088	30	40	CGEB	
N#Cc1ccc(-c2ccc(Br)cc2N)o1	73640492	CBQMGZBOYMVANI-UHFFFAOYSA-N	263.094	3.163	30	40	CGEB	
Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)NO)o1	226290631	MNSPZSFMBQFKNN-SOFGYWHQSA-N	277.707	3.427	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccccc2F)c1	24690151	BXZHQMMESZFUMB-UHFFFAOYSA-N	254.264	3.451	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCCc3ccccc32)cc1	16023049	PPOWDWBJNRKMER-UHFFFAOYSA-N	262.312	3.151	30	40	CGEB	
C[C@@H]1CCc2sc(NC(=O)C3CC3)c(C#N)c2C1	4071722	SSTBQXVINJNSPP-MRVPVSSYSA-N	260.362	3.093	30	40	CGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C	4499305	OMNJXFSXEYYSRY-MDWZMJQESA-N	280.284	3.337	30	40	CGEB	
CC1(C)C(=O)C=C(N2CCCCC2)c2ccccc21	1754464	WTIKPFQPEAITNK-UHFFFAOYSA-N	255.361	3.374	30	40	CGEB	
Cc1nc(/C=N/Nc2ccc3ccccc3n2)cs1	24036898	AFPZKOPANIYGEH-OVCLIPMQSA-N	268.345	3.446	30	40	CGEB	
N#CCOc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	2410917	KSOCCUAPBXIMMH-ZROIWOOFSA-N	283.308	3.267	30	40	CGEB	
N#Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1	3354028	QGTRZFWWLAELPX-UHFFFAOYSA-N	257.676	3.431	30	40	CGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)Nc1nccs1	49130561	XZHUCCKFNIOUBG-UHFFFAOYSA-N	285.372	3.119	30	40	CGEB	
CC(C)=NNc1nc(-c2ccccc2)c(CC(=O)O)s1	4974132	DVYIODOOKALQFB-UHFFFAOYSA-N	289.360	3.245	30	40	CGEB	
C=CC[C@H](C)[C@H](C)NCCc1cn2ccccc2n1	95419950	ZSWSATUNAVUCDO-KBPBESRZSA-N	257.381	3.067	30	40	CGEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1c1cccc(F)c1C#N	75128683	KWIAFLJRUXGVSZ-INIZCTEOSA-N	298.365	3.389	30	40	CGEB	
N#C[C@H](C(=O)C1CC1)c1ccc(Br)cc1	36930732	MTUDDTUIROVILL-NSHDSACASA-N	264.122	3.035	30	40	CGEB	
CCOc1cc(/C=N\N2CCCCCC2)ccc1O	73053389	WOMSRBXIMSGNEO-VBKFSLOCSA-N	262.353	3.001	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(N(C)C)cc1	95632990	KEUBDNBKMRKQIN-PBHICJAKSA-N	259.393	3.291	30	40	CGEB	
N#Cc1cc(Cl)ccc1Oc1ncccc1[N+](=O)[O-]	95704719	UWYQYRKWCLHDFJ-UHFFFAOYSA-N	275.651	3.307	30	40	CGEB	
C=C[C@@]12CCCC[C@@H]1[C@@H](NC)Cc1ccc(OC)c(O)c12	5732931	ZOZMXYFBECUVFI-QWQRMKEZSA-N	287.403	3.159	30	40	CGEB	
Cc1ccsc1/C=N\N1CCN(Cc2ccccc2)CC1	13111349	OOCGTGSMQPXZCW-AQTBWJFISA-N	299.443	3.208	30	40	CGEB	
C/C(CC(C)C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13511820	UNLVZDNGQXFBAY-LCYFTJDESA-N	280.284	3.337	30	40	CGEB	
O=C(/C=C/C(=O)c1ccc(O)cc1)c1ccccc1	1671976	GJAHMLPIDYIROL-ZHACJKMWSA-N	252.269	3.014	30	40	CGEB	
C=CCOC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1	9497841	PRLLCTQCYOCGNJ-UHFFFAOYSA-N	285.299	3.183	30	40	CGEB	
Cc1cc(C)cc(N/C=C2\C(=O)Oc3ccccc3C2=O)c1	100642443	WKTUDYQEWPHTHY-GDNBJRDFSA-N	293.322	3.401	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccccc2OC)c1	24690096	CVMHABMDUPHKBQ-UHFFFAOYSA-N	266.300	3.321	30	40	CGEB	
N#Cc1c(F)c(Br)cc(Br)c1F	307221401	XZRKNHDLNSAPPS-UHFFFAOYSA-N	296.896	3.361	30	40	CGEB	
N#C[C@H](C(=O)c1ccco1)c1ccc(C(F)(F)F)cn1	40515558	UGTBBHMJEKFSIK-VIFPVBQESA-N	280.205	3.183	30	40	CGEB	
N#Cc1cccc(CNc2ncnc3ccccc23)c1	37502182	XPNBPZAWIBPVSC-UHFFFAOYSA-N	260.300	3.114	30	40	CGEB	
C/C(=N\N=C(\N)S)c1ccc(-c2ccccc2)cc1	12403599	XDGIFUBPAVQFCJ-GZTJUZNOSA-N	269.373	3.322	30	40	CGEB	
CC(C)C(=O)[C@H](C#N)c1ccc(Br)cc1	36930734	PIIXJDSPFBWSEL-LLVKDONJSA-N	266.138	3.281	30	40	CGEB	
C[C@@H](C#N)CN(C)Cc1c(Cl)ccc2cccnc12	49001426	QZPPQVQOMPXDNF-NSHDSACASA-N	273.767	3.480	30	40	CGEB	
Cc1[nH]c2ccccc2c1/C=N/N/C(S)=N\C(C)C	13865402	KDDKTPMPVCPGDF-OVCLIPMQSA-N	274.393	3.094	30	40	CGEB	
C=CCN1C(=O)/C(=C\c2ccc(C)s2)SC1=S	15012045	QVJGPNFSANFCIH-JXMROGBWSA-N	281.427	3.444	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1ccc(F)c(F)c1	7927544	OMDDAGCXOLMJFB-AWEZNQCLSA-N	298.358	3.111	30	40	CGEB	
N#CC1(NC(=O)C[C@@H](c2ccccc2)C(F)(F)F)CCC1	69521246	JSGAFGYKTMLHPQ-LBPRGKRZSA-N	296.292	3.285	30	40	CGEB	
N#Cc1csc(C(=O)OCCCOC2CCCC2)c1	83939234	ZWJCGVWQLQJDKP-UHFFFAOYSA-N	279.361	3.126	30	40	CGEB	
O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)cc2O)c1	409095501	IBMJTSHOGOCKKY-CHHVJCJISA-N	292.678	3.410	30	40	CGEB	
Cc1cc(C)cc(NC(=O)[C@@H](C#N)Cc2ccncc2)c1	49874978	MOBCPAPYJPDFHF-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
Cc1cccc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)c1	223751230	ZNDYOSAHDFMIJA-UHFFFAOYSA-N	287.269	3.042	30	40	CGEB	
N#Cc1nc(OC2CCCC2)ccc1Br	225736207	YJHITUXICICIEK-UHFFFAOYSA-N	267.126	3.037	30	40	CGEB	
Cc1cccc([C@H]2CCN(C(=O)N[C@@H]3CC[C@H](C#N)C3)C2)c1	332137264	DEIPSVLCGVPCFY-BHYGNILZSA-N	297.402	3.186	30	40	CGEB	
C=CCCC(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C	76515739	AVLGYZUVGQEUKO-GXTWGEPZSA-N	261.340	3.496	30	40	CGEB	
Brc1ccc(/C=N/N=C/c2ccco2)cc1	5716056	ZBZMEFQLQWZIMH-VOMDNODZSA-N	277.121	3.495	30	40	CGEB	
CS/C(=N\C#N)SCSc1nc(Cl)ns1	15441944	VICKFTKHXKNTLB-WEVVVXLNSA-N	296.855	3.174	30	40	CGEB	
C[C@H](CCc1ccccc1)NC(=O)C1(C#N)CCCC1	20962380	CKJWUVHFSMJJEY-CQSZACIVSA-N	270.376	3.208	30	40	CGEB	
N#Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	5715127	ASTKISWPPISKDZ-UHFFFAOYSA-N	270.719	3.393	30	40	CGEB	
CCn1c(-c2ccc(C)cc2)cnc1SCC#N	44085253	CMXMQFNNKBTTLZ-UHFFFAOYSA-N	257.362	3.494	30	40	CGEB	
CCOC(=O)Nc1sc2c(c1C#N)CCCC2	501401	YOBTVGBWVIVOSH-UHFFFAOYSA-N	250.323	3.067	30	40	CGEB	
O=[N+]([O-])c1cc(ON=C2CCCCC2)cc([N+](=O)[O-])c1	12846551	OJFUMIWKMIKWSD-UHFFFAOYSA-N	279.252	3.202	30	40	CGEB	
CC(C)(C)N1C(=O)C/C(=N\O)C[C@@H]1/C=C/c1ccccc1	5284020	AMAVFPPTRZCOSJ-OBIZBPMGSA-N	286.375	3.320	30	40	CGEB	
N#CCN(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CC1	67686875	WGHXLKPBCUQZKT-UHFFFAOYSA-N	293.370	3.175	30	40	CGEB	
C=CCCO[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C	75607167	MVVSYBBWUHYKSZ-GFCCVEGCSA-N	289.379	3.034	30	40	CGEB	
CN1c2ccccc2S[C@@H]2C=CC(CC#N)=C[C@@H]21	48024925	RXLZEGACZFRYEI-DZGCQCFKSA-N	254.358	3.376	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2O)c(O)c1	95471421	ISHFIQRAVRYKFF-VIZOYTHASA-N	292.678	3.410	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@H]2C#N)cc1	242688150	VGLZIJRZVXYUFJ-GVDBMIGSSA-N	297.379	3.075	30	40	CGEB	
Cc1ccccc1S(=O)(=O)/N=C(\O)[C@H]1CCC[C@@H](C)C1	76756419	XDSFSCUTLUBOQW-YPMHNXCESA-N	295.404	3.467	30	40	CGEB	
CCCCCCCCCC(=O)CC(=O)NC1=C([O])OCC1	1560404638	ZCGHOSAPASRZQE-UHFFFAOYSA-N	296.387	3.222	30	40	CGEB	
C=CCN(C(=O)c1cccc(C#N)c1)c1ccccc1	12877596	YLASMORLWRXOIU-UHFFFAOYSA-N	262.312	3.391	30	40	CGEB	
O=C(O)c1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1	17025255	YMWVVSQLJBOUKA-DHDCSXOGSA-N	270.244	3.044	30	40	CGEB	
Cc1cccc(N/C(S)=N/CCc2ccccn2)c1	5553774	BYYMNCLQXIVWNA-UHFFFAOYSA-N	271.389	3.330	30	40	CGEB	
N#CCc1ccc(NC(=S)NCc2ccccc2)cc1	7369102	VDBVIKYZDWCKPL-UHFFFAOYSA-N	281.384	3.239	30	40	CGEB	
Cc1cccc(CNc2c(F)cc(C#N)cc2F)n1	58203385	HVJSSWRDJPTTMT-UHFFFAOYSA-N	259.259	3.152	30	40	CGEB	
CCc1ccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)cc1	5297766	YYLGGBBKNAQGIO-CJLVFECKSA-N	289.342	3.465	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OC	8487798	GAUGQJHOQWKOTH-WEVVVXLNSA-N	293.322	3.472	30	40	CGEB	
CC(C)c1nc(C#N)c(N/N=C/c2ccc(N(C)C)cc2)o1	8782825	SVFCYRKNQIYRGS-VCHYOVAHSA-N	297.362	3.182	30	40	CGEB	
N#Cc1csc(C(=O)NCCC2=CCCCC2)c1	84059174	XDJCYHLKAOLKQJ-UHFFFAOYSA-N	260.362	3.240	30	40	CGEB	
C/N=C(/NCc1cc2ccccc2o1)NC1CCCCC1	72271891	PRQRXBSMWSUJLB-UHFFFAOYSA-N	285.391	3.431	30	40	CGEB	
Cc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1	409041401	VOVOMOPUFHSNEF-INGKJJEOSA-N	292.154	3.302	30	40	CGEB	
CCn1c(NC(=O)[C@H]2CC=CCC2)nc2cc(C#N)ccc21	132266870	LNXMQJOPYBDRPZ-ZDUSSCGKSA-N	294.358	3.223	30	40	CGEB	
CC#CCN(Cc1cccc(C)n1)Cc1cccc(C)n1	83595376	GSUOXUOXWVAPDL-UHFFFAOYSA-N	279.387	3.119	30	40	CGEB	
N#CCCN1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1	65606301	CHGXEVRQFKERKR-ROUUACIJSA-N	283.419	3.029	30	40	CGEB	
COC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F	1565661227	XDGXIBFHJKRMHH-UHFFFAOYSA-N	286.143	3.383	30	40	CGEB	
C[C@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	101756301	RHGUNEDPDRSPKE-IMBTUZDBSA-N	294.398	3.230	30	40	CGEB	
N#Cc1cccc(OCc2noc(-c3cccs3)n2)c1	44908602	WXDVJAAAPJTMMK-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccc(F)cc1F	48373848	PXVTZDYMYKKJHC-SECBINFHSA-N	259.259	3.405	30	40	CGEB	
C/C(O)=N/c1nc(-c2ccc(Cl)cc2Cl)n[nH]1	39389341	BZDWXKRGHKKQHE-UHFFFAOYSA-N	271.107	3.386	30	40	CGEB	
C=CCn1c(-c2ccccc2)c(Cl)nc(Cl)c1=O	62714105	VRSWFOKZRVVGFF-UHFFFAOYSA-N	281.142	3.403	30	40	CGEB	
CCc1sc(C(=O)N(C)C2(C#N)CCC2)cc1C	67683558	GOBVKYVOBUYZKM-UHFFFAOYSA-N	262.378	3.137	30	40	CGEB	
C=CCN(Cc1ccccc1)Cc1ccnc(N(C)C)c1	96007209	YOWDAEQMRQYUOV-UHFFFAOYSA-N	281.403	3.336	30	40	CGEB	
Cc1cccc(C(=O)N[C@H](C#N)c2cccc(Cl)c2)n1	70036610	JXKAGFQPYHTIPJ-CQSZACIVSA-N	285.734	3.038	30	40	CGEB	
O=C1/C(=C\c2ccc(O)cc2O)Sc2ccccc21	408718491	ZRPDQZITJSNPEN-VGOFMYFVSA-N	270.309	3.427	30	40	CGEB	
Cc1nn(C)c(Cl)c1/C=C/B1OC(C)(C)C(C)(C)O1	1535640716	URVZBNWUZXAJQE-BQYQJAHWSA-N	282.580	3.027	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(CCCc2ccccc2)o1	96430329	VPGCHRPHTDTWBG-NSHDSACASA-N	273.361	3.249	30	40	CGEB	
C=CC[C@H](CC)NC(=O)N[C@H](C)c1cccc(C#N)c1	252482009	CWRSFMQCXMDAEP-DOMZBBRYSA-N	271.364	3.273	30	40	CGEB	
CC1(C)OB(c2cc(Cl)cc(Cl)c2F)OC1(C)C	642814567	MCVABORQBRLBOY-UHFFFAOYSA-N	290.958	3.432	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cc1	29278448	NDDJODGCAUGGAA-UHFFFAOYSA-N	288.310	3.201	30	40	CGEB	
C=CCSc1nc2cc([N+](=O)[O-])ccc2n1CC=C	5480673	TZYSNXACZRYTOA-UHFFFAOYSA-N	275.333	3.409	30	40	CGEB	
O=C(O)c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1	40447886	MJYKFNQWEFCUBJ-XCVCLJGOSA-N	270.259	3.420	30	40	CGEB	
N#CCSCC(=O)Nc1ccc(SC(F)F)cc1	33021301	OAPSXUIYTLAUGW-UHFFFAOYSA-N	288.344	3.197	30	40	CGEB	
CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21	1820474	PURKWYVCWQJFME-UHFFFAOYSA-N	295.406	3.213	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccnc1)C2	27587678	IKRUBPBKVSGHEF-LRDDRELGSA-N	256.349	3.403	30	40	CGEB	
COc1ccc([C@@H](C)NCc2cccc(C#N)c2)cc1OC	48367608	HAGUBWWLOVAAEN-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
Cc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)n1	4486179	CNLAOBWBFSYZGA-GXDHUFHOSA-N	295.367	3.282	30	40	CGEB	
CCCc1cc(=O)nc(N/N=C/C(C)=C\c2ccccc2)[nH]1	5884019	UYROEAQKZVXPBB-XDSYSLTGSA-N	296.374	3.224	30	40	CGEB	
O=C1C=C2CN(Cc3ccccc3Cl)CC[C@H]2S1	65748339	DJZQIXWGIZIETJ-CYBMUJFWSA-N	279.792	3.114	30	40	CGEB	endogenous,world
CC(C)(C)OC(=O)N[C@@H](C#N)c1ccccc1Cl	35572210	HAWLLRYDJOYVBH-NSHDSACASA-N	266.728	3.429	30	40	CGEB	
CCOc1ccc(NC(=O)[C@@](C)(CC)OCC)c(C#N)c1	225817343	MMAZSKSJOXWZME-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
C#CCN(Cc1ccco1)C(=O)Nc1ccc(C)s1	75412800	DXHLOJTYCKGRCY-UHFFFAOYSA-N	274.345	3.317	30	40	CGEB	
C/C(=N\OC(=O)Nc1ccccc1)C(=O)c1ccccc1	16137260	MDUYFSCWPWVUER-LDADJPATSA-N	282.299	3.494	30	40	CGEB	
COc1ccc(/C=C\C(=O)CCN2CCCCC2)cc1	16892479	OBZPTHOMUJZVBC-YVMONPNESA-N	273.376	3.154	30	40	CGEB	
CCN1c2ccc(/C=N/n3cnnc3)cc2[C@H](C)CC1(C)C	208302022	HCKLRVRGJVEHQY-RNDVCUHJSA-N	297.406	3.272	30	40	CGEB	
Cc1ccc(OCC(=O)OCc2ccccc2C#N)cc1C	3341663	VEARFASSPVDSLV-UHFFFAOYSA-N	295.338	3.297	30	40	CGEB	
C=C1CCC(NC(=O)c2cc3ccc(OC)cc3[nH]2)CC1	618256722	LMVZQSHORQQVSS-UHFFFAOYSA-N	284.359	3.405	30	40	CGEB	
N#Cc1c(NC(=O)COc2ccccc2)sc2c1CCC2	3187512	KCCLIPNHYKZKCT-UHFFFAOYSA-N	298.367	3.126	30	40	CGEB	
CCOc1ccc([C@@H](C)NCc2cc(C#N)n(C)c2C)cc1	32860475	RDKSWJXXUXKLNE-CYBMUJFWSA-N	297.402	3.455	30	40	CGEB	
CN(C(=O)[C@@]1(C)O[C@@H]1c1ccccc1)c1ccccc1	1564161	LMVGXCDVWSUKFV-WBVHZDCISA-N	267.328	3.180	30	40	CGEB	
CCOc1cc(/C=N/c2ccccc2)cc([N+](=O)[O-])c1O	6959021	VTQURSZXCRRPPJ-MHWRWJLKSA-N	286.287	3.450	30	40	CGEB	
N#Cc1cccc(C(=O)c2cccc(CN3CC=CC3)c2)c1	2515384	FYBISGYUDOBXAJ-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
Cc1cc(C(=O)O[C@H](C)C#N)c(C)n1-c1ccccc1	3460642	ZMONZPSWSZTPFK-GFCCVEGCSA-N	268.316	3.163	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2cccc(Cl)c2)nc1	408751124	WUWKWTGKHAZKBV-CHHVJCJISA-N	276.683	3.089	30	40	CGEB	
COc1ccc(/C=N\c2ccc(C(=O)O)cc2)cc1OC	39944948	GXQAOUFDVRTGGL-YVLHZVERSA-N	285.299	3.153	30	40	CGEB	
S=C(N/N=C\c1ccc2c(c1)CCC2)Nc1ccccc1	33616725	HVRCMTFIRBFFHL-PDGQHHTCSA-N	295.411	3.496	30	40	CGEB	
C=CCOc1ccc(CNCc2cc(C)no2)cc1Cl	78553083	OONBTXIURXOBKZ-UHFFFAOYSA-N	292.766	3.491	30	40	CGEB	
C[C@@H](C#N)SCC1CCN(C(=O)OC(C)(C)C)CC1	96489004	YYJZWWQLXLLWDG-NSHDSACASA-N	284.425	3.279	30	40	CGEB	
CC(C)N(CCC#N)C(=O)[C@@H]1CCCc2ccccc21	52885353	HJYRLJJTKXEMRR-MRXNPFEDSA-N	270.376	3.257	30	40	CGEB	
COc1ccc(OCc2ccccc2C#N)c(C(C)=O)c1	15552387	YOSRFOHTVOUGBG-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
CC1=CC(=NSc2nc3ccccc3[nH]2)C=C(C)C1=O	16779979	YPQOLKJHDUNVGX-UHFFFAOYSA-N	283.356	3.486	30	40	CGEB	
c1ccc2c(c1)OCC/C2=N/N=C1\CCOc2ccccc21	17720988	QDWWIKTUFXUCDH-VBGLAJCLSA-N	292.338	3.445	30	40	CGEB	
C#CC[C@H](OC(=O)c1ccc([S@](C)=O)cc1)C(C)(C)C	159736130	ZRFFYUUBLHSIJV-VBKZILBWSA-N	292.400	3.019	30	40	CGEB	
N#Cc1c(Cl)nc2c(c1C#N)CCc1ccccc1-2	78547451	VQIRKMXHXUISQI-UHFFFAOYSA-N	265.703	3.244	30	40	CGEB	
CCCCCCCCSc1nc(N)c2nc[nH]c2n1	3089723	RMRLRBXDBZCKJH-UHFFFAOYSA-N	279.413	3.388	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccc(C#N)cc1	598423340	OBNREGWHKCPKBS-CALCHBBNSA-N	280.371	3.200	30	40	CGEB	
CC(C)C[C@H](C)N(C)CCC(=O)Nc1ccccc1C#N	42582497	SQKJIPBDOOTDQI-AWEZNQCLSA-N	287.407	3.253	30	40	CGEB	
Cc1ccc(C(=O)/C=C2\Nc3ccccc3N=C2O)o1	12462495	PJHIXNOZKJZRGK-WQLSENKSSA-N	268.272	3.368	30	40	CGEB	
CCC(=O)[C@@H](C#N)c1ccccc1Br	55333516	SVZQULITDZYWAQ-VIFPVBQESA-N	252.111	3.035	30	40	CGEB	
CCCCCCCCCCN(CCO)C(=O)N(C)C	100934525	NSRAFQAOQDGDDS-UHFFFAOYSA-N	272.433	3.103	30	40	CGEB	
COc1ccc2c(c1)CCCN2C(=O)c1ccc(C#N)cc1	10541940	RCAGJHPIBQPALY-UHFFFAOYSA-N	292.338	3.160	30	40	CGEB	
C[C@H](NC(=O)NCc1cccc(F)c1)c1ccc(C#N)cc1	36394889	UQJLVVSCNFZFNF-LBPRGKRZSA-N	297.333	3.258	30	40	CGEB	
CCc1ccc(-c2n[nH]c(SCCCC#N)n2)cc1	6214731	ZWJOCFNEFNOEGU-UHFFFAOYSA-N	272.377	3.430	30	40	CGEB	
Cc1cc(C)c(C)c(Oc2c(C#N)c(C)nn2C)c1	71790735	NKMHMHNLWLXZKU-UHFFFAOYSA-N	255.321	3.318	30	40	CGEB	in-vitro
CCS[C@H]1CCCC[C@H]1NCCCSCC#N	97165581	AWLOULFUMKQTHO-OLZOCXBDSA-N	272.483	3.287	30	40	CGEB	
N#Cc1cccc2c1[C@H]1C=C(I)[C@@H]2C1	45071099	BPIFJRGSQWOSKL-PSASIEDQSA-N	293.107	3.462	30	40	CGEB	
Cc1n[nH]c2c1[C@H](c1ccc(C#N)cc1)SCC(O)=N2	44891990	RXUMQEYMXVTRKX-ZDUSSCGKSA-N	284.344	3.014	30	40	CGEB	
C=C(Br)Cc1cc(OC)c(OC)c(OC)c1	43208811	PUQZWNKKMPFZCU-UHFFFAOYSA-N	287.153	3.164	30	40	CGEB	
O/N=C/c1ccccc1OCc1cnc2ccccc2n1	16449073	DZIQXTDKRXYJHH-GIJQJNRQSA-N	279.299	3.017	30	40	CGEB	
N#Cc1ccccc1NC(=O)Cc1ccccc1Cl	13736709	WVHPSCWTFATOGP-UHFFFAOYSA-N	270.719	3.393	30	40	CGEB	
Cc1cc(C)c(OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1	32735983	OYQIUAHWEZRLGQ-KRWDZBQOSA-N	288.391	3.045	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CC[C@@H]2CCCC[C@H]2C1	100993727	GKXBUTVDRHQGAG-RUGDNOLFSA-N	262.397	3.127	30	40	CGEB	
Cc1snc(SCC(=O)c2ccccc2)c1C#N	1387410	CJXNBQIQLIPXMY-UHFFFAOYSA-N	274.370	3.298	30	40	CGEB	
CN(CCOc1ccc(C#N)cc1)Cc1ccsc1	35123847	RCXXIUBPSJJEHP-UHFFFAOYSA-N	272.373	3.131	30	40	CGEB	
N#Cc1ccccc1NC(=O)CNc1ccc(Cl)cc1	10023942	GKPLBQHYXZHUFG-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
Cc1ccc(C(=O)/C=C2\Nc3cc(O)ccc3C2=O)cc1	4784582	VVQXLHAREHQWDI-DHDCSXOGSA-N	279.295	3.076	30	40	CGEB	
N#Cc1cccc(CSc2nncn2-c2ccccc2)c1	5621795	PJRVHVKMGWZCGK-UHFFFAOYSA-N	292.367	3.431	30	40	CGEB	
COc1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1	71817051	IKPSPPMRKQIVTF-UHFFFAOYSA-N	297.358	3.376	30	40	CGEB	
Cc1nc2ccccc2nc1COc1cccc(C#N)c1	16265444	TWXHAEGOQSGKSC-UHFFFAOYSA-N	275.311	3.389	30	40	CGEB	
C#CCN(C(=O)Nc1cccc(OC)c1)C1CCCC1	97014108	OHNVIURKDPYWDP-UHFFFAOYSA-N	272.348	3.105	30	40	CGEB	
C#CCC[C@H](CC)OC(=O)c1ccc(OCC)c(OC)c1	84727818	MYRPXYLRZQWECW-AWEZNQCLSA-N	290.359	3.443	30	40	CGEB	
CO[C@]1(C)C[C@@H](Nc2ncc(C#N)cc2Cl)C1(C)C	75064495	MMIFXUPOFYSFHE-BXUZGUMPSA-N	279.771	3.222	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(Cl)c(C#N)c2)cc1	14241689	SEPHDRIOPAAMDX-UHFFFAOYSA-N	281.702	3.336	30	40	CGEB	
CC(C)CSc1nc(N)c(C#N)c(Cc2ccccc2)n1	223664045	VFZYISBDXJSEBK-UHFFFAOYSA-N	298.415	3.269	30	40	CGEB	
O=C1/C(=N/O)c2ccc(Cl)cc2N1Cc1ccccc1	46084645	PQLOBMGQEXGMQB-SAPNQHFASA-N	286.718	3.065	30	40	CGEB	
N#CC1(C(=O)Nc2cccc(-c3cn[nH]c3)c2)CCCC1	95446923	WZIGRHBAYPQCTD-UHFFFAOYSA-N	280.331	3.099	30	40	CGEB	
CC[C@@H]1CCCCN1c1nn(-c2ccc(C)cc2)nc1C#N	256048228	RPXFVBALDANPFQ-CQSZACIVSA-N	295.390	3.216	30	40	CGEB	
C=CCCC(=O)NC[C@](CC)(OC)c1ccccc1	96123682	XHXZWDSSCBSASQ-INIZCTEOSA-N	261.365	3.021	30	40	CGEB	
N#Cc1ccc(-c2ccc(Cl)cc2Cl)[nH]c1=O	16385129	CIXZISWPJMAWNR-UHFFFAOYSA-N	265.099	3.220	30	40	CGEB	
C[C@@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccco2)S1	5528196	WPIBQCLJOVBCHF-VXPTZCRDSA-N	296.369	3.027	30	40	CGEB	
CCCCCCCCS(=O)(=O)CCCCC(=O)O	100243309	MALNLTHYUBRJIA-UHFFFAOYSA-N	278.414	3.017	30	40	CGEB	
CCCCCCCCCCSC[C@H](N)C(=O)O	1557699	RDXUTEQYWADYJM-LBPRGKRZSA-N	261.431	3.272	30	40	CGEB	
CCCNC(=O)O/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C	103429331	OJYJDENCZSQMHH-UFGRBFIRSA-N	252.358	3.325	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1	4714708	NSRQRKHYRJGBQW-BRWVUGGUSA-N	290.427	3.287	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccccn1)C2	4821397	UAEYQRVYZONRCN-CXAGYDPISA-N	270.376	3.080	30	40	CGEB	
COc1ccc(O)c(/C=N/c2ccccc2C#N)c1	100324949	HJFUDBRMWQQGRP-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
C=C(C)CNC(=S)N1CCC[C@@H]1c1cccs1	57769066	LAPWVNMEPVBUKP-LLVKDONJSA-N	266.435	3.336	30	40	CGEB	
C=CC[C@H](C)[C@H](C)NC1CCN(CC(=C)C)CC1	95422053	XLIHSVFINWTQGV-GJZGRUSLSA-N	250.430	3.217	30	40	CGEB	
N#CCC1(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1	96442786	DBSUMWSPNRLYGF-UHFFFAOYSA-N	294.694	3.099	30	40	CGEB	
C=CC[C@@H](CC)NC(=O)N[C@@H](C)c1cccc(C#N)c1	252482011	CWRSFMQCXMDAEP-SWLSCSKDSA-N	271.364	3.273	30	40	CGEB	
Cc1c(/C=C/C(=O)c2ccc(F)cc2F)cc(C#N)n1C	9364052	BCCXEHUVOQHJNU-ZZXKWVIFSA-N	286.281	3.380	30	40	CGEB	
O=C(/C=C\c1cccnc1)c1cc(Cl)ccc1O	17328282	VVJDTKALEFMOSX-HYXAFXHYSA-N	259.692	3.337	30	40	CGEB	
C#Cc1ccc(OC(F)(F)F)c(Br)c1	604221619	MHBFDVQGNINYTA-UHFFFAOYSA-N	265.028	3.329	30	40	CGEB	
Cc1ccccc1NC(=O)[C@H](C#N)Cc1cccs1	420093	RHKBDXZMXODPIJ-LBPRGKRZSA-N	270.357	3.378	30	40	CGEB	
N#CCNC(=O)c1ccc(CSc2ccccc2)cc1	19887531	XSTQXNDAYINEAF-UHFFFAOYSA-N	282.368	3.232	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccco1)c1ccccc1OC	105376	IHPGYIFHMJXLSW-CZUORRHYSA-N	299.326	3.123	30	40	CGEB	
S=C(N/N=C1/CCCc2ccccc21)Nc1cccnc1	33530536	IUJWFZXSJWKZGC-CYVLTUHYSA-N	296.399	3.109	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Nc1ccc(F)cc1F	100964904	QDVQCRLTIHPNLT-VYIUVHRYSA-N	252.264	3.005	30	40	CGEB	
CCOc1ccccc1/C=N/Nc1ccc(C(=O)O)cc1	4039327	RFYBXGBKEPYAQI-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)COc1ccc(C#N)cc1	6390142	BXRAOGQQZJQYJT-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
CCNc1nnc(SCc2ccc(C#N)cc2)s1	7245864	BQKWBWNVEIXJGW-UHFFFAOYSA-N	276.390	3.134	30	40	CGEB	
C[C@H]1CCC[C@@H](C(=O)NCc2cc(C#N)ccc2F)C1	80790748	AVPRAXGHMXPBBD-WCQYABFASA-N	274.339	3.140	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1=O	409178169	FIHORKQFEYSEED-QLWWJYNRSA-N	260.293	3.280	30	40	CGEB	
CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C1(C#N)CCC1	95393081	FESXRCUUTSFNGF-KGLIPLIRSA-N	288.778	3.348	30	40	CGEB	
O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1ccsc1	32646563	QBGZJMAOHKEEIR-WDZFZDKYSA-N	273.288	3.106	30	40	CGEB	
CN(C(=O)c1cccc(C#N)c1)[C@H]1CCc2ccccc2C1	74606009	QXIGRYJZUHDAQT-SFHVURJKSA-N	290.366	3.188	30	40	CGEB	
Cc1ccc(-n2ncc(C#N)c2Br)cc1Cl	218306392	YGRJQTQGZLVQKI-UHFFFAOYSA-N	296.555	3.468	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1ccccc1C	225874357	XUJYZRAWTGHKCJ-UHFFFAOYSA-N	283.375	3.478	30	40	CGEB	
C=CC(=O)C#CC#CC[C@H]1O[C@@H]1CCCCCCC	86035367	WIONCQLWGYLTME-IAGOWNOFSA-N	258.361	3.266	30	40	CGEB	endogenous,in-man
C=C1CCC(NC(=O)c2ccc(F)c(F)c2)CC1	618257424	VYMCAPNFOQVEHL-UHFFFAOYSA-N	251.276	3.193	30	40	CGEB	
CCNC(=S)N(Cc1ccccc1)/N=C/c1ccccc1	432612	DWNANQZIDKQVAV-CPNJWEJPSA-N	297.427	3.417	30	40	CGEB	
Cc1c(Cn2ccnc2)c2ccccc2n1CCC#N	2605638	GIZLSQJUTSXIAT-UHFFFAOYSA-N	264.332	3.108	30	40	CGEB	
C=C(C[C@H](O)c1ccccc1)C(=O)Nc1ccccc1OC	1581492	OODBIYGVJNEASF-INIZCTEOSA-N	297.354	3.314	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C=CCCC2)c([N+](=O)[O-])c1	6511516	HAAOMGAVNYUSGJ-GMROUXNLSA-N	290.279	3.257	30	40	CGEB	
CC1=C(C)/C(=N\C(=O)c2ccc(Cl)cc2)C=CC1=O	101028045	MGQUGWXMWDVYOB-LGMDPLHJSA-N	273.719	3.397	30	40	CGEB	
O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1	28495356	VRSXBGRXFBVWBT-VOTSOKGWSA-N	297.266	3.220	30	40	CGEB	
N#Cc1ccccc1OCC(=O)Nc1ccccc1Cl	3445399	JIIZZWDPXRTLQA-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	5156263	RTLVEBIPIJOMFJ-JXMROGBWSA-N	282.295	3.075	30	40	CGEB	
Cc1nnc(N[C@@H](C)CCc2ccccc2)c(C#N)c1C	29360472	OFXVAXMJNJJGJF-LBPRGKRZSA-N	280.375	3.398	30	40	CGEB	
COc1ccc(C/N=C\c2cc(C)n(C)c2C)cc1	408786792	WCQSQMQTQZZUOP-BOPFTXTBSA-N	256.349	3.270	30	40	CGEB	
CSc1c(C#N)c(O)nc2c1CCc1ccccc1-2	8655517	GUUCCZXZHBJWHQ-UHFFFAOYSA-N	268.341	3.146	30	40	CGEB	
CCC[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(C)=O	408732546	WPMWMDRVDZABNS-CQSZACIVSA-N	288.416	3.413	30	40	CGEB	
O/N=C/c1c(Br)cccc1Br	223717558	VUMWCVMSFDLYDL-ONNFQVAWSA-N	278.931	3.020	30	40	CGEB	
Cc1ccc(-c2nn(Cc3ccccc3)c(N)c2C#N)cc1	197722865	VVHLBBPRWQMCOJ-UHFFFAOYSA-N	288.354	3.361	30	40	CGEB	
CCOc1ccc(/C=N\Oc2ncnc3ccccc23)cc1	5872825	LXMLYRGASIFYPC-JAIQZWGSSA-N	293.326	3.441	30	40	CGEB	
COc1ccc2c(C)cc(N/N=C\c3ccccn3)nc2c1	17127097	TXJDVIQBXBQWDG-ODLFYWEKSA-N	292.342	3.393	30	40	CGEB	
CN(C)CCS/C(=N\c1ccccc1)N1CCCCC1	17221124	YOJWDMOEQCMKRU-MSUUIHNZSA-N	291.464	3.455	30	40	CGEB	
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O	252694628	NPAGDVCDWIYMMC-SHRADXDESA-N	274.404	3.489	30	40	CGEB	biogenic,in-vitro
N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2	20330639	OPODXYJNTLHMOZ-UHFFFAOYSA-N	278.359	3.256	30	40	CGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)[C@@H]1CCCO1	32907499	LBTYECVMWREIFR-INIZCTEOSA-N	297.379	3.265	30	40	CGEB	
C=CCn1c(CN2CCCCC2)nc2ccccc21	7343620	XOVMKQNNBRRJHT-UHFFFAOYSA-N	255.365	3.208	30	40	CGEB	
Cc1cccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)c1	7787143	PYLHWHQTUBQSLT-MHWRWJLKSA-N	288.306	3.211	30	40	CGEB	
N#Cc1ccc(N(Cc2ccsc2)C2CC2)nc1	42470885	YEGQNPRLGXRWGO-UHFFFAOYSA-N	255.346	3.184	30	40	CGEB	
Cc1cc([C@H](C#N)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)nc(C)n1	107331933	VYUKQLNIBJLARA-AJNGGQMLSA-N	283.375	3.096	30	40	CGEB	
C[S@@]1(=O)=N/C(=N\C(=O)Nc2ccccc2)c2ccccc21	104201668	RFKLUZDLXGHEBA-JIHAQRTOSA-N	299.355	3.136	30	40	CGEB	
C#CCN(C(=O)c1cc(C)cc(Cl)c1)c1nccs1	97228246	GAIPRRQLJQEVPJ-UHFFFAOYSA-N	290.775	3.385	30	40	CGEB	
C[C@H](C#N)CN(C)Cc1cc(Cl)cc2cccnc12	49000828	CMGXVOTZUFMPFJ-LLVKDONJSA-N	273.767	3.480	30	40	CGEB	
C/C(=N/Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1	4857935	VXKGSYGUZGTEJK-YBEGLDIGSA-N	284.275	3.204	30	40	CGEB	
Cc1cccc(OCCN(C)C(=O)c2ccc(C#N)cc2)c1	16147977	VMWPOZNGBVMERT-UHFFFAOYSA-N	294.354	3.018	30	40	CGEB	
Cc1cnc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)s1	8416670	JSRDWTGKRFEYHM-NVXWUHKLSA-N	295.411	3.438	30	40	CGEB	
CN(C)c1ccc(/C=N/c2nnc(-c3ccccc3)[nH]2)cc1	18143275	OFDUFPXAGXGTFN-LDADJPATSA-N	291.358	3.288	30	40	CGEB	
CC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)C1	170622712	YAQJNLFNVYVGJA-GFCCVEGCSA-N	278.355	3.428	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c(=O)[nH]c1=S	227149734	WFLAAILQOWLTMM-UHFFFAOYSA-N	298.154	3.278	30	40	CGEB	
CC(C)n1nc(OCc2ccc(Cl)cc2)c(C#N)c1N	225831584	DYJGHQYQXGMCRO-UHFFFAOYSA-N	290.754	3.150	30	40	CGEB	
CC[C@@H](C)n1nc(Cc2ccc(C)cc2)c(C#N)c1N	225833115	LOBCJBMYVOFRMA-GFCCVEGCSA-N	268.364	3.207	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2nc3ccccc3n2C)cc1	349278	MVYFTHRGYBYMLY-WOJGMQOQSA-N	293.326	3.111	30	40	CGEB	
CCOC(=O)/C(=C\c1ccc(-c2ccccc2)o1)C(C)=O	5005430	TVLGCRQZPHKICV-PTNGSMBKSA-N	284.311	3.482	30	40	CGEB	
Cc1cc[n+](C/C(=N\O)c2ccc3ccccc3c2)cc1	17299135	ZDQKEWCZKVBYBB-VHEBQXMUSA-O	277.347	3.314	30	40	CGEB	
C/C(=N\O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2	17429277	HLGPTVACOOFNMW-CXUHLZMHSA-N	268.272	3.364	30	40	CGEB	
N#Cc1cccc(C(=O)NCC2(c3ccsc3)CC2)c1	1888914325	BNQJIXSFBOQPFB-UHFFFAOYSA-N	282.368	3.081	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)[C@H]2CC=CCC2)s1	100871600	XCLPFZUPOGIZGN-NWDGAFQWSA-N	273.357	3.304	30	40	CGEB	
C#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(Cl)cc1	576015	PTAFTZVIWLLGHS-MRXNPFEDSA-N	297.741	3.373	30	40	CGEB	
Cc1cc([C@@H]2CCCN2Cc2ccc(C#N)cc2)on1	47273996	CGUKMKULOHGBDY-HNNXBMFYSA-N	267.332	3.192	30	40	CGEB	
Cc1ccc[n+](CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1	4530184	IAQGDUKTKSORTG-UAGQMJEPSA-N	290.427	3.287	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1O	7740447	XBNBOPYJRHJQGL-FNORWQNLSA-N	299.282	3.205	30	40	CGEB	
C=CCN[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1	3280078	NWNRFGCOCUQLSZ-QGZVFWFLSA-N	296.370	3.151	30	40	CGEB	
C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1	14513403	NIQIMYXBAQAIAT-HZMBPMFUSA-N	250.338	3.359	30	40	CGEB	biogenic,in-vitro
Cc1csc([C@H](C)NCCOc2cccc(C#N)c2)n1	97112087	OVDVKGRKUKKDEN-LBPRGKRZSA-N	287.388	3.053	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Sc1ccccc1	225888102	OUJLRNGXJOSCAY-UHFFFAOYSA-N	287.388	3.130	30	40	CGEB	
O=C(NO)c1sc2cc(Cl)ccc2c1Cl	226289890	BSAKKUIVDMFFFT-UHFFFAOYSA-N	262.117	3.327	30	40	CGEB	
N#Cc1cccc(NC(=O)CCSc2ccccc2O)c1	96480745	JYKBCOIHONLBJX-UHFFFAOYSA-N	298.367	3.385	30	40	CGEB	
Cc1cc(SCc2ccc(C#N)cc2)nc(C)n1	24569368	RJNVLJLHAKJZOG-UHFFFAOYSA-N	255.346	3.257	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccccc2O)c(OC)c1	499295	YCAUUEQFAFYLHT-MDZDMXLPSA-N	299.326	3.218	30	40	CGEB	
Cc1ccc(C[n+]2cc3ccccc3cc2/C=N/O)cc1	16991100	WIXBSFQGLPOWOK-UHFFFAOYSA-O	277.347	3.292	30	40	CGEB	
C=C/C(=N\c1ccc(C(=O)OCC)cc1)NC(C)(C)C	17122959	SAGCDLOKXCAHOT-UHFFFAOYSA-N	274.364	3.467	30	40	CGEB	
CSc1nc(N)c(C(=O)/C=C\c2ccccc2)s1	33378816	ADKCVCYEWPEQRL-FPLPWBNLSA-N	276.386	3.343	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1cc(F)cc(F)c1	7796763	ROHQGESKDPSYME-UHFFFAOYSA-N	264.256	3.150	30	40	CGEB	
CC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccco1	2190558	OEEQYCSXFQYANO-MLGOLLRUSA-N	270.284	3.218	30	40	CGEB	
COc1ccccc1C(=O)Nc1sc(C)c(C)c1C#N	61429	QNYIATOWAIPQRY-UHFFFAOYSA-N	286.356	3.498	30	40	CGEB	
CSCc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1	41493692	KLVQVLPXPOJNJY-AWEZNQCLSA-N	282.368	3.435	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	2290770	SLARZQHNLGEXOZ-CPUCHLNUSA-N	280.432	3.007	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(C)on1)C2	4821451	RQLCSBSJJQKEJP-NHYWBVRUSA-N	260.337	3.304	30	40	CGEB	
N#Cc1ccc(NC[C@H]2CCN(c3ccc(F)cc3)C2)nc1	57151444	FSBQDIVBTWCZDA-CQSZACIVSA-N	296.349	3.031	30	40	CGEB	
C/C(=N\c1ccccc1NS(C)(=O)=O)c1ccccc1	101161213	RPPJNJTWEXZEBS-FOWTUZBSSA-N	288.372	3.199	30	40	CGEB	
CC1=Nc2ccccc2/C1=N/Nc1ccccc1C(=O)O	100864100	IHHIEJRCFVYQSI-XDJHFCHBSA-N	279.299	3.307	30	40	CGEB	
C=CCc1ccccc1OCc1ccc(C(=O)O)o1	2534228	ILZUAUFGUYBHLK-UHFFFAOYSA-N	258.273	3.285	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1	12909031	NXIKARWCFZNCIH-UHFFFAOYSA-N	280.283	3.137	30	40	CGEB	
N#Cc1ccc(N2CCC(c3ccc(O)cc3)CC2)cn1	80946382	HOZONLIZVGGQIA-UHFFFAOYSA-N	279.343	3.043	30	40	CGEB	
N#Cc1nccnc1NCC1(Sc2ccccc2)CC1	68773246	RAIUGVZUTKZISH-UHFFFAOYSA-N	282.372	3.085	30	40	CGEB	
COc1ccc(Br)cc1[C@@H]1CCCN1CC#N	69373008	IESDWVXBGYTBFD-LBPRGKRZSA-N	295.180	3.118	30	40	CGEB	
CC(C)Cn1nccc1NCc1cccc(C#N)c1	75110410	PCPCQSATHHKXHM-UHFFFAOYSA-N	254.337	3.023	30	40	CGEB	
CCc1nc(CSc2nnc(C)c(C)c2C#N)cs1	96500567	XTCHDERGTOILJU-UHFFFAOYSA-N	290.417	3.276	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1cc(Cl)ccc1C	95631721	YSNRNISJCKHSFX-GFCCVEGCSA-N	252.741	3.399	30	40	CGEB	
COc1ccc(OC)c(C#Cc2ccc(C)cc2)c1	95632967	FVHZUBZYSGLUFX-UHFFFAOYSA-N	252.313	3.412	30	40	CGEB	
C(=N/c1ccc2[nH]ncc2c1)\c1ccc2c(c1)OCO2	28480	YLHLTGCBTSVYKZ-FRKPEAEDSA-N	265.272	3.042	30	40	CGEB	
CC(=O)n1nc(C)cc1C(F)(F)C(F)(F)C(F)(F)F	2379327	ZYDUSKAXWYFIHW-UHFFFAOYSA-N	292.154	3.141	30	40	CGEB	
c1ccc2c(c1)Sc1cnccc1N2C[C@@H]1CO1	5010501	NRFQFYWYKYQWNQ-SNVBAGLBSA-N	256.330	3.083	30	40	CGEB	
N#CC1(NNC2(C#N)CCCCCC2)CCCCCC1	19170537	NVUQQKFCACOQCD-UHFFFAOYSA-N	274.412	3.314	30	40	CGEB	
CCN1c2ccc(/C=N/n3cnnc3)cc2C(C)=CC1(C)C	208504301	USRBZKQSQNCLNC-KEBDBYFISA-N	295.390	3.182	30	40	CGEB	
C[C@H](C#N)Sc1nnc(-c2cccs2)n1C1CC1	5359591	SATJFMYTDYAZAP-MRVPVSSYSA-N	276.390	3.346	30	40	CGEB	
C=CCSC(=N)/C(C#N)=N/Nc1ccccc1C	4843898	VIDCQGSZESXVTG-FWILJLHHSA-N	258.350	3.183	30	40	CGEB	
CCCn1c(SCC#N)nc2cc(Cl)ccc2c1=O	9398911	ULPGEYCXXQOHAJ-UHFFFAOYSA-N	293.779	3.076	30	40	CGEB	
CN(Cc1cccs1)Cc1cc(C#N)ccc1F	35126418	FGGBRSQICGITCC-UHFFFAOYSA-N	260.337	3.391	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2cccc([C@@H](C)O)c2)C1=O	105280648	IJYVNNWYCLWURB-BKATZTBISA-N	259.349	3.425	30	40	CGEB	
Cc1ccc(/N=C\c2ccc(OCC(=O)O)cc2)cc1	101548257	DUHFJAZVSHPHDW-YVLHZVERSA-N	269.300	3.209	30	40	CGEB	
COc1cc(C#N)ccc1OCc1cc(C#N)ccc1F	10892811	LAUNPTBWVJMZJO-UHFFFAOYSA-N	282.274	3.157	30	40	CGEB	
C#Cc1ccc(NC(=O)c2c(F)cccc2F)cc1	4088122	MSUDCXGFXHXCSR-UHFFFAOYSA-N	257.239	3.198	30	40	CGEB	
CCNC(=O)c1cccc(CNc2ccc(C#N)cc2F)c1	69453881	NENDIYYVDXZQKE-UHFFFAOYSA-N	297.333	3.059	30	40	CGEB	
CCOC(=O)c1ccccc1N/C=C1/CCCCC1=O	17836976	SATRNEABZQPKNK-QXMHVHEDSA-N	273.332	3.302	30	40	CGEB	
C=CCNc1cc(C)nc2cc(-c3ccc(F)cc3)nn12	35314975	VEDKFRQYXUHJHX-UHFFFAOYSA-N	282.322	3.442	30	40	CGEB	
Cc1cccc(Oc2c(N)cc(C#N)n2C[C@@H]2CCCO2)c1	225879967	IRIDAGYLQCFWOR-HNNXBMFYSA-N	297.358	3.222	30	40	CGEB	
CCOC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2)CCC1	5699060	OWHSVAANAHWCAK-VBKFSLOCSA-N	275.308	3.467	30	40	CGEB	
c1ccc2c(c1)N/C(=N\C1CCCCC1)C1(CCNCC1)N2	32918732	KHMXMSVLBXVBTI-UHFFFAOYSA-N	298.434	3.377	30	40	CGEB	
COc1ccc(C(=O)[C@H](C#N)c2ccccc2)cc1	47525	AEOQCFBLOHGDLR-OAHLLOKOSA-N	251.285	3.185	30	40	CGEB	
COc1ccc([C@@H]2O[C@@H]2C(=O)c2ccccc2)cc1	240427	OJNVQVXKXBOSSW-JKSUJKDBSA-N	254.285	3.018	30	40	CGEB	
O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1	102414070	KNCYJLJHOADZIW-VIZOYTHASA-N	292.678	3.410	30	40	CGEB	
C/C(=C\C(=O)c1ncc(C(F)(F)F)cc1Cl)N(C)C	8873146	XVSQFSJVWJMNRF-QPJJXVBHSA-N	292.688	3.402	30	40	CGEB	
OC(/C=C/c1ccsc1)=N\c1nc(-c2ccccn2)n[nH]1	58193211	ICKZPPGUUMABNJ-SNAWJCMRSA-N	297.343	3.230	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1cccc(O)c1)C2=O	11865129	FJQXJZQDCOAXMY-NVNXTCNLSA-N	268.268	3.017	30	40	CGEB	biogenic
[O-]/[N+](=C\c1ccncc1)Cc1ccc2ccccc2c1	12961466	RAVQNTBGGQIOIC-UNOMPAQXSA-N	262.312	3.364	30	40	CGEB	
N#CCC(=O)Nc1ccc(Oc2ccccc2)cc1	3885168	OXHIWEJGDRONFQ-UHFFFAOYSA-N	252.273	3.331	30	40	CGEB	
COc1ccc(/C=N/Nc2cccc(Cl)n2)cc1OC	4613879	IRSKJEHCKFZVJI-CXUHLZMHSA-N	291.738	3.198	30	40	CGEB	
Cc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1	33391513	WEYIGWQPNRGXLI-GDNBJRDFSA-N	255.277	3.349	30	40	CGEB	
CCCCc1nn(Cc2ccc(C)cc2)c(N)c1C#N	225845637	CONQEEXIWDVERG-UHFFFAOYSA-N	268.364	3.036	30	40	CGEB	
CCC[C@@H](C)NC(=S)Nc1ccc(CC#N)cc1	225381568	YITVRIRQWKPCOE-LLVKDONJSA-N	261.394	3.228	30	40	CGEB	
C[C@](O)(CNc1ccc(C#N)cc1F)c1cccs1	72292443	NVXCNLQXAYLPQE-AWEZNQCLSA-N	276.336	3.078	30	40	CGEB	
N#Cc1ccccc1CO/N=C/c1cccc([N+](=O)[O-])c1	15551378	KNPCRMSSORWIQV-LICLKQGHSA-N	281.271	3.017	30	40	CGEB	
CCC(C)(C)/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\O	17249182	SJXCKFYUPNKRCI-FMQZQXMHSA-N	295.223	3.499	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N/Nc1ccccn1	4421372	SJAJMGQSQCLFSP-WOJGMQOQSA-N	263.300	3.386	30	40	CGEB	
Cc1[nH]c(S[C@@H](C)C#N)nc1Cc1ccccc1	4492540	BQZCQSRSARBDMX-JTQLQIEISA-N	257.362	3.313	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1	290137	FXVSKLPRENXYFM-AUUUKSDWSA-N	296.326	3.328	30	40	CGEB	
N#Cc1cc2cccn2c2c1cnn2-c1ccccc1	1612520	NORWXGGXLSLMGY-UHFFFAOYSA-N	258.284	3.150	30	40	CGEB	
CC(C)CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1Cl	103504394	FQADIBJQKITOFX-SNVBAGLBSA-N	278.739	3.033	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@H]1[C@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@H]12	4529775	IGIDRQQILBWOJD-TXPCEREJSA-N	288.346	3.180	30	40	CGEB	
COc1cc(N/C(S)=N/C2CC2)c(OC)cc1Cl	8684258	NFZZWDDVXJIKIV-UHFFFAOYSA-N	286.784	3.217	30	40	CGEB	
CC(=O)Nc1ccc(/C=N\c2ccc(NC(C)=O)cc2)cc1	104052855	DQSUZJDLUSLYMY-WQRHYEAKSA-N	295.342	3.354	30	40	CGEB	
CCCc1nc(SCc2ccccc2C)nc(N)c1C#N	225892015	NYDJNXQLYWKQQW-UHFFFAOYSA-N	298.415	3.484	30	40	CGEB	
N#Cc1ccc(NN2CCCCC2)c(Br)c1	95081206	DQOQZIRKOLHNSJ-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
O=C1/C(=C/c2cccc(F)c2)Cc2c(O)cccc21	96931920	ROKUHYPOXLIHJK-YRNVUSSQSA-N	254.260	3.354	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	14181190	BHIDLVYVCWHWOJ-RMKNXTFCSA-N	278.311	3.061	30	40	CGEB	
O/N=C1/CCCCCCCCCC[C@@H]1N1CCOCC1	19594338	UHWKZVVMMNHMGC-SCDSTIRESA-N	282.428	3.432	30	40	CGEB	
Cc1ncn(-c2ccccc2)c(=O)c1/N=C\c1ccccc1	104245556	YISDMDJELKQQAT-UNOMPAQXSA-N	289.338	3.292	30	40	CGEB	
O=C1C=C(c2ccccc2)[C@H](c2ccccc2)/C1=N\O	104127302	PZEYEOLHHUUHQH-QCPHZMBFSA-N	263.296	3.267	30	40	CGEB	
N#CCOc1ccc(COc2cccc(C#N)c2)cc1	62639837	HYGFELDIWBEOHR-UHFFFAOYSA-N	264.284	3.040	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1cccc(C)c1	49896052	FHJAPRKPONUQOT-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
CCC[C@H](C#N)NC(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1	65516749	SESZBACVBITIRD-OUCADQQQSA-N	274.364	3.144	30	40	CGEB	
COCC#CCSc1ncnc2sc(C)c(C)c12	89565333	PMLXMCGLTMZKEB-UHFFFAOYSA-N	278.402	3.050	30	40	CGEB	
COc1ccc(/N=C\c2ccc(N3CCCC3)o2)cn1	408857839	QDTKPYFQMZTPOT-WJDWOHSUSA-N	271.320	3.034	30	40	CGEB	
N#Cc1cc(Br)c(Cl)nc1Cl	96032593	FSLHBMXZVCGMSM-UHFFFAOYSA-N	251.898	3.023	30	40	CGEB	
COc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1F	95632225	NPHUCSDITCGWSU-QGZVFWFLSA-N	270.303	3.094	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC2(CCC[C@H]2C#N)CC1	953067583	DMIAWQJIDAACTO-LBPRGKRZSA-N	264.369	3.327	30	40	CGEB	
O/N=C(/c1ccccc1)c1cc[n+](Cc2ccccc2)cc1	6344341	NBOGMCQNKADQPF-UHFFFAOYSA-O	289.358	3.249	30	40	CGEB	
O=C1C(Cl)=C(Nc2nccs2)C(=O)c2ccccc21	1576756	VQGBZFDVEBLTBV-UHFFFAOYSA-N	290.731	3.085	30	40	CGEB	
CC(C)CC(=O)Nc1sc2c(c1C#N)CCCC2	306528	DWHGCYTUJJWHCM-UHFFFAOYSA-N	262.378	3.483	30	40	CGEB	
C/C(=N\OCC(=O)Nc1ccccc1C)c1cccs1	972586	RYQUNVPRDUADLW-SFQUDFHCSA-N	288.372	3.436	30	40	CGEB	
O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F	1597219	AFGARRAOIQHNDW-UHFFFAOYSA-N	289.150	3.458	30	40	CGEB	in-vitro
CCCCCCCCC(=O)N1C[C@H](C)O[C@H](C)C1	1623557	VUDLVSGHJABCPE-OKILXGFUSA-N	255.402	3.373	30	40	CGEB	
CC1(c2ccc3ccccc3c2)C(C#N)(C#N)C1(C#N)C#N	1643806	KNBVULLMGRSNFG-UHFFFAOYSA-N	282.306	3.178	30	40	CGEB	
C=CCNC(=S)NN=C1CCC(C(C)(C)C)CC1	6022801	DGTUEPUYAXVWNB-UHFFFAOYSA-N	267.442	3.229	30	40	CGEB	
COc1cc(/C=N/c2ccccc2C)cc([N+](=O)[O-])c1O	8570835	VDXZTEKRDYPBAR-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1Nc1ccc([N+](=O)[O-])cc1C#N	8703025	PSKDLWFIXAYXPD-UHFFFAOYSA-N	298.258	3.427	30	40	CGEB	
COc1ccccc1/C=N/OC(=O)c1ccc(F)cc1	2534557	PZASWDOXXDTZIZ-LICLKQGHSA-N	273.263	3.025	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1	49151517	GONFUPKZHQLYKB-QPJJXVBHSA-N	280.249	3.335	30	40	CGEB	
Fc1cccc(Cl)c1/C=N\Nc1nccs1	4567552	UTXQDLLPWIDAPY-NSIKDUERSA-N	255.705	3.382	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCC[C@H]2CCCC[C@@H]21	35193917	DUVHOKXICRQEBV-ZKQYQWJJSA-N	262.397	3.270	30	40	CGEB	
COc1c(N)cc(C#N)n1Cc1cccc2ccccc12	225873319	LQMLNJLXVLALEY-UHFFFAOYSA-N	277.327	3.152	30	40	CGEB	
COc1ccc(NC(=O)C2(C#N)CCCCC2)c(OC)c1	44385408	IDEAAXKHZBWAQG-UHFFFAOYSA-N	288.347	3.116	30	40	CGEB	
CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl	4320978	YKUDWZBMGYWMMT-YRNVUSSQSA-N	279.723	3.445	30	40	CGEB	
COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)C2CC2)cc1	12350463	DXYXCZMVQSUPJD-SBSYXSKNSA-N	273.332	3.128	30	40	CGEB	
C=CCc1cc(OC)ccc1OCCCn1ccnc1	16193161	CHLSQJYCRLTKHN-UHFFFAOYSA-N	272.348	3.089	30	40	CGEB	
S=c1sc2c(n1-c1ccccc1)N=CN[C@H]2S	17217287	VNNUNZJDZBXRHC-JTQLQIEISA-N	279.415	3.460	30	40	CGEB	
COC(=O)[C@@H](CC#N)c1ccc(Cl)c(Cl)c1	1565504686	NJESAXMFOBYPDG-QMMMGPOBSA-N	258.104	3.164	30	40	CGEB	
COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccncc2)c1	6492617	QWXMOBXGLDCUSN-ZRDIBKRKSA-N	298.342	3.297	30	40	CGEB	
CN(C)c1ccc(/N=C/C(=O)c2ccccc2)cc1	100375662	UYNRNKVSHIPCJL-SFQUDFHCSA-N	252.317	3.338	30	40	CGEB	
N#Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	73640486	DUMSKMJTUHOBEQ-UHFFFAOYSA-N	293.076	3.489	30	40	CGEB	
CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccco1	4785514	QEPBLEHAIHRYMK-PDICVPPASA-N	298.433	3.057	30	40	CGEB	
Cc1ccc(C2=C/C(=N/N(C)c3ccccc3)C(=O)O2)cc1	408724040	CWADNIUGCDYASK-MNDPQUGUSA-N	292.338	3.385	30	40	CGEB	
C#CC[C@H](OC(=O)c1cnn(C(C)C)c1C)C(C)(C)C	95942830	JNBUZCIDZWCXNL-AWEZNQCLSA-N	276.380	3.367	30	40	CGEB	
C=CCCCNc1cccc(NC(=O)OCCOC)c1	77245562	KFCKHQXAYUXHSN-UHFFFAOYSA-N	278.352	3.260	30	40	CGEB	
OCCCCCC(F)(F)C(F)(F)C(F)(F)F	78013897	LWBMXGOQAQWJNT-UHFFFAOYSA-N	256.161	3.372	30	40	CGEB	
CC[C@@H](C)Oc1ccc(NC(=O)C(C)(C)OC)c(C#N)c1	225789599	OEJWYCVVGSVFJG-LLVKDONJSA-N	290.363	3.099	30	40	CGEB	
C=C(C)COc1cccc(NC(=O)Nc2cnn(C)c2)c1	96403679	JPSOAVDPIHDQKX-UHFFFAOYSA-N	286.335	3.019	30	40	CGEB	
FC(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F	95681801	HEOHDUODTKFWBO-YFKPBYRVSA-N	298.051	3.446	30	40	CGEB	
N#C[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	252587549	ZAGQLJCLLMBJEN-QKDCVEJESA-N	270.332	3.090	30	40	CGEB	
N#CCN(C(=O)c1cc(F)c(F)c(F)c1)c1ccccc1	89841170	JYPKSHLKDABUFC-UHFFFAOYSA-N	290.244	3.274	30	40	CGEB	
CCC(C)(C)NC(=O)N[C@H](C)c1cccc(C#N)c1	89942015	OUKMMKJUHUXYMQ-LLVKDONJSA-N	259.353	3.107	30	40	CGEB	
C=CCC[C@H](C)Nc1ccc2c(c1)NC(=O)CS2	97113331	LBLHIJNEOOHVDG-JTQLQIEISA-N	262.378	3.497	30	40	CGEB	
CN(C)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1	14258285	XLZRRQROWACUKY-UHFFFAOYSA-N	283.306	3.016	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cc(F)ccc2O)ccc1O	16159382	FMEQRZWKCUESAZ-GORDUTHDSA-N	288.274	3.142	30	40	CGEB	
C#Cc1cccc(N(CC)C(=O)c2ccncc2Cl)c1	73076756	HLGAJFFEBHFLBS-UHFFFAOYSA-N	284.746	3.383	30	40	CGEB	
O=C1/C(=C2/Nc3c(F)cccc3C2=O)Nc2c(F)cccc21	104252747	SCXFUBHAVWENND-YPKPFQOOSA-N	298.248	3.093	30	40	CGEB	
Cc1ccc(COC(=O)c2ccc(C#N)cc2F)cc1	8372942	DDBSVNAAAKGQHN-UHFFFAOYSA-N	269.275	3.363	30	40	CGEB	
CSc1nnc(SCc2ccc(C#N)cc2)s1	5211579	MFGXVQCPSZDDFY-UHFFFAOYSA-N	279.415	3.424	30	40	CGEB	
CCc1nnc(/N=C(O)/C=C/c2ccc(OC)cc2)s1	4694975	BZZZSCPYQUQGDI-RMKNXTFCSA-N	289.360	3.411	30	40	CGEB	
O=C(NCC#Cc1ccc(C(F)(F)F)cc1)C1CCCC1	72311336	NCNVYYZLXRSYRB-UHFFFAOYSA-N	295.304	3.363	30	40	CGEB	
Cc1ccc(C[C@H](C#N)Sc2nncs2)cc1	39976030	OCRWGGCYSMECBE-LLVKDONJSA-N	261.375	3.074	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccccc2)cc([N+](=O)[O-])c1O	35738517	KPMINPOGCINJET-BQYQJAHWSA-N	299.282	3.205	30	40	CGEB	
Cc1ccc(C(=O)COc2cccc(C#N)c2)cc1	39579063	ZIRNQZQRZLZQCG-UHFFFAOYSA-N	251.285	3.128	30	40	CGEB	
CCNc1oc([C@H]2C[C@@H]2c2ccccc2)nc1C#N	96346026	JRDOMQFDWZMGGA-NEPJUHHUSA-N	253.305	3.249	30	40	CGEB	
N#Cc1c(Br)cccc1NN1CCCCC1	95081093	YXBHTKMDRDONAR-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccc(C)cc2C)nc1C#N	256046264	DVKKSLQRELECDQ-UHFFFAOYSA-N	297.406	3.382	30	40	CGEB	
Cc1cc(N/N=C\c2ccccn2)nc2ccccc12	17127123	IGPVPTZWRCVXDL-WQRHYEAKSA-N	262.316	3.384	30	40	CGEB	
O=[N+]([O-])c1cccc(/N=C/c2ccc3c(c2)OCO3)c1	18067541	SSVHFGSDBVQNOO-OVCLIPMQSA-N	270.244	3.074	30	40	CGEB	
COc1cc(C#N)ccc1Oc1ncnc2sccc12	8063480	PHJKBHHBZHZYDU-UHFFFAOYSA-N	283.312	3.364	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)Nc1cccc(N(C)CC)c1	78542251	BDRHDFJYHLIPNG-CYBMUJFWSA-N	288.395	3.156	30	40	CGEB	
CC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(C)=O	4235454	MERASOSMVHSZPD-UHFFFAOYSA-N	271.238	3.179	30	40	CGEB	biogenic
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccncc1	12526653	UZHKGASIHGBUMO-UHFFFAOYSA-N	299.333	3.129	30	40	CGEB	
CSC(=S)[C@H](C=O)c1ccc(Br)cc1	3210656	CIQJLKFLVZRJKD-SECBINFHSA-N	289.219	3.422	30	40	CGEB	
N#CCN1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1	20518499	KWBQFDMCWGGSEX-ZACQAIPSSA-N	288.366	3.017	30	40	CGEB	
CCCCCCCOc1ccc(C(=O)NC[C@@H](C)O)cc1	100969246	JLMONXROXSTZOB-CQSZACIVSA-N	293.407	3.146	30	40	CGEB	
C[C@H]1CCCN(C2=C(Cl)C(=O)c3ccccc3C2=O)C1	2251457	LDEVXYWSWSQUBS-JTQLQIEISA-N	289.762	3.248	30	40	CGEB	
N#CC1(NC(=O)c2cccc(Cl)c2Cl)CCC1	60372000	PUKLXTZLZVULMH-UHFFFAOYSA-N	269.131	3.169	30	40	CGEB	
O=C1CS/C(=N\Cc2ccccc2)N1Cc1ccccc1	4505924	PSLFQVFTQXERMF-ZCXUNETKSA-N	296.395	3.318	30	40	CGEB	
CCc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C	19832440	ASNGPDBAFKDQHF-UHFFFAOYSA-N	267.332	3.082	30	40	CGEB	
CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CS1	19873424	ULCIGEHBDOHKIZ-UHFFFAOYSA-N	273.405	3.121	30	40	CGEB	
CC1CCN([C@H](CNc2cnccc2C#N)C(C)C)CC1	94135353	SLUIVAPJOWVOCL-QGZVFWFLSA-N	286.423	3.122	30	40	CGEB	
CCc1cc(C)n(Cc2ccccc2C#N)c1C=O	78405156	UTOXZDVJFFMBCA-UHFFFAOYSA-N	252.317	3.091	30	40	CGEB	
C#CC[C@H](OC(=O)c1cccc([S@](C)=O)c1)C(C)(C)C	195571999	YKJWXRMAAWMPAM-XOBRGWDASA-N	292.400	3.019	30	40	CGEB	
C=C(Cl)CSc1nnc(Cc2cccs2)n1C	40456783	JEGXITTXQMFKEF-UHFFFAOYSA-N	285.825	3.312	30	40	CGEB	
Brc1cccc(/C=N\N=C/c2ccco2)c1	16919271	COGCHNSKKKYONQ-SFGFDRCGSA-N	277.121	3.495	30	40	CGEB	
COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1	348326	RQJOPQQZOPXDDI-GDNBJRDFSA-N	275.329	3.338	30	40	CGEB	
CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1	2766487	KUFKONXSKUORQN-RKDXNWHRSA-N	272.274	3.088	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2n1C)c1ccccc1	52412225	URBWUGZJRHDNCY-PDGQHHTCSA-N	264.332	3.409	30	40	CGEB	
CCCCCCCCNS(=O)(=O)c1ccc(F)cc1	2082022	NWMAQXWNHYCEIE-UHFFFAOYSA-N	287.400	3.465	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]1c1ccccc1	4836834	FDCGKNUONSNXOF-ZUQFGZKASA-N	295.294	3.317	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(OC)cc2C)C1=O	409091890	VNAWRKQZLVFCDF-UKTHLTGXSA-N	289.356	3.226	30	40	CGEB	
CC(C)NC(=S)Nc1sc2c(c1C#N)CCCC2	408552381	SLTJMZIRHGUCLJ-UHFFFAOYSA-N	279.434	3.193	30	40	CGEB	
CC(C)c1nn(Cc2ccccc2Cl)c(N)c1C#N	225839169	JFFXOLMDUZFEAX-UHFFFAOYSA-N	274.755	3.162	30	40	CGEB	
c1ccc(C(=NNc2ncccn2)c2ccccc2)cc1	255188326	JKBRPQSVSPLCRP-UHFFFAOYSA-N	274.327	3.341	30	40	CGEB	
CC(C)(C)OC(=O)N[C@H]1C[C@H](B2OC(C)(C)C(C)(C)O2)C1	953095818	WIGXWIIDOSQNBS-XYPYZODXSA-N	297.204	3.136	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)/C=C/c1ccc(F)cc1	3621220	WAWIWMJBXASHJD-WEVVVXLNSA-N	297.285	3.325	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1ccc(F)cc1	620316963	NECVLOJOGCCOQJ-GASCZTMLSA-N	259.324	3.078	30	40	CGEB	
COc1ccc2cc(C(=O)/C=C/N(C)C)ccc2c1	111226	KFJKJJDAFUVUQH-CMDGGOBGSA-N	255.317	3.106	30	40	CGEB	
CN(C)c1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1	193971	SVYTZTMLLQJRNW-XMHGGMMESA-N	292.386	3.395	30	40	CGEB	
C[C@@H](SC(F)(F)F)C(=O)Nc1ccc(C#N)cc1	33147143	ULMDNLMRRCXSHE-SSDOTTSWSA-N	274.267	3.138	30	40	CGEB	
O=C1C=C/C(=N/c2cccc3c2-c2ccccc2C3)O1	104261291	WMJLPFWHBVWOID-SDXDJHTJSA-N	261.280	3.401	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)cc1	25242971	VVHAKMIKKOZNHQ-GOSISDBHSA-N	290.366	3.406	30	40	CGEB	
C=C(C)c1nc(C#N)c(NCc2ccc(OC)cc2)o1	8915504	VYGTZUQPGQYTSB-UHFFFAOYSA-N	269.304	3.200	30	40	CGEB	
Cc1csc(SCC(=O)Nc2ccccc2C#N)n1	3413830	DQLSTNNJJJQNJT-UHFFFAOYSA-N	289.385	3.054	30	40	CGEB	
C/C(=N\Nc1ccccn1)c1cccc(N2CCCC2=O)c1	7054838	JICGVEPDYPDUOX-CPNJWEJPSA-N	294.358	3.045	30	40	CGEB	
Cc1ccccc1-n1cnnc1SC[C@@H](C#N)CCC#N	7112361	NFWCALSGSDJJGJ-CYBMUJFWSA-N	297.387	3.111	30	40	CGEB	
CC(C)c1nnc(NCc2cccc(C#N)c2)s1	97036865	BXJAAQFHOVMHSP-UHFFFAOYSA-N	258.350	3.145	30	40	CGEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCCC2)o1	8495838	PRMFYJDRSPNKLD-CMDGGOBGSA-N	295.342	3.325	30	40	CGEB	
C=CCC[C@H](O)CN1CCC[C@H](n2cnc3ccccc32)C1	95966202	SBBYKYMUZVXOCF-HOTGVXAUSA-N	299.418	3.000	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1=O	409178172	FIHORKQFEYSEED-RGAIUGGKSA-N	260.293	3.280	30	40	CGEB	
CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC)c(C#N)c1	225822013	VZLBKDGAUJBFFV-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
CCCCCCCNCc1cc(C(F)(F)F)nn1C	256053386	RFYIEJDYXXAEMB-UHFFFAOYSA-N	277.334	3.499	30	40	CGEB	
N/N=C(/c1cc(Cl)ccc1N)c1ccccc1Cl	5897647	QUEGNOLKMASBPU-QGOAFFKASA-N	280.158	3.287	30	40	CGEB	
C#CCOc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1	14134296	YEHUMQVHPQVFJT-LDADJPATSA-N	290.326	3.021	30	40	CGEB	
COc1ccc(/N=C\[C@@H]2CCCCC2=O)c([N+](=O)[O-])c1	16891070	QSQASUOPVQSXLU-QNKACBJSSA-N	276.292	3.065	30	40	CGEB	
C[C@]1(C#N)CC/C(=C\c2ccc3c(c2)OCO3)C(=O)C1	18024620	UNNIWUDTQSWRDT-JCSUNJAGSA-N	269.300	3.082	30	40	CGEB	
COC(=O)/C=C1\C(=O)c2ccccc2-c2ccccc21	18061427	HGLDXXGAEALSOV-GDNBJRDFSA-N	264.280	3.106	30	40	CGEB	
COc1ccc(C[C@H]2CCCN2CCCC#N)cc1	52133423	KLYLFCCHKKBAJP-OAHLLOKOSA-N	258.365	3.006	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1cc(C)c(C)cc1O2	100489929	JYKYDSFJEDQZTI-INIZCTEOSA-N	287.315	3.097	30	40	CGEB	
F[C@@H]1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100483877	PVWZPUCUQYDJMI-NCGGTJAESA-N	298.051	3.446	30	40	CGEB	
CCOc1ccccc1/C=N/Nc1nc(C)cs1	4338817	MYXUXSCRCTZLAS-RIYZIHGNSA-N	261.350	3.296	30	40	CGEB	
N#CCN(Cc1ccc(C(F)(F)F)cc1)C1CC1	46512302	WJWOJQFTAVAKQJ-UHFFFAOYSA-N	254.255	3.193	30	40	CGEB	
COC(=O)c1ccc(Oc2ccccc2F)c(C#N)c1	40448908	NYACOMCBTVUFPH-UHFFFAOYSA-N	271.247	3.276	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2cccc(N(C)C)c2)n1	390833631	KNPLKBVDQMMBMW-ZDUSSCGKSA-N	285.372	3.008	30	40	CGEB	
Cc1cc(Cl)cc(C)c1B1OC(C)(C)C(C)(C)O1	306528362	BJLBYGCYAVHFJZ-UHFFFAOYSA-N	266.577	3.256	30	40	CGEB	
COc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1	5898499	ZTLPDFVZXCEWOF-UHFFFAOYSA-N	283.356	3.376	30	40	CGEB	
C/C(=N\O)c1ccc2c3c(ccc([N+](=O)[O-])c13)CC2	16955591	BBRAMIJYBZOKNJ-OVCLIPMQSA-N	256.261	3.045	30	40	CGEB	
COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1	165228233	WYKZRVJPGPOEEF-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
CCOC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1	6154358	NFIGFXHVVILOJA-UHFFFAOYSA-N	297.358	3.205	30	40	CGEB	
N#Cc1ccc(Cl)cc1NC(=O)COc1ccccc1	7605523	LDLLXCKGIPHPDM-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
O=C(CS)Nc1cc(C(F)(F)F)ccc1Cl	152594	FUGYUJPRLXAPHW-UHFFFAOYSA-N	269.675	3.227	30	40	CGEB	
Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21	380851	SJWAPEPYDDDXQX-UHFFFAOYSA-N	267.376	3.472	30	40	CGEB	
N#Cc1ccc(F)c(CNc2ncnc3cccc(F)c23)c1	78474623	DKHGMVNEVBFVNS-UHFFFAOYSA-N	296.280	3.392	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1	3518740	LBOZYCLTLXUKQF-KRWDZBQOSA-N	276.339	3.366	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(-c2cccs2)n1C1CC1	5359585	SATJFMYTDYAZAP-QMMMGPOBSA-N	276.390	3.346	30	40	CGEB	
Cc1oc(/N=C/c2ccccc2[N+](=O)[O-])c(C#N)c1C	409143354	DPHHUEGBSZTXGP-LZYBPNLTSA-N	269.260	3.427	30	40	CGEB	
CN(C)/N=C/C=C1/CC/C(=C/c2ccc(F)cc2)C1=O	89310318	DCUADJXTCOGBMN-RUATYQOWSA-N	272.323	3.046	30	40	CGEB	
C[C@H](CC(=O)N(CC#N)C1CCCC1)c1ccccc1	75143051	ALJRZPLCTRGJDG-CQSZACIVSA-N	270.376	3.475	30	40	CGEB	
C[C@@H](NC(=O)c1cc(C#N)cn1C)c1cccc(Cl)c1	75106913	CSEGQSBWLCEORO-SNVBAGLBSA-N	287.750	3.041	30	40	CGEB	
OC1(C#CCN2CCCC[C@H]2c2cccnc2)CCCCC1	55028039	LAPSZKYJGURCAU-SFHVURJKSA-N	298.430	3.307	30	40	CGEB	biogenic
CCC[C@](C)(OC)C(=O)Nc1ccc(OCC)cc1C#N	225797150	KWONKSJFDHLAAI-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
CN(c1ccccc1)C1CCN(C[C@@H](C#N)CCC#N)CC1	96455313	AHAJTAJYOFZMTC-MRXNPFEDSA-N	296.418	3.031	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccccc2C)nc1C#N	256045729	ASPQBSSCLHJOJA-UHFFFAOYSA-N	283.379	3.074	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc(F)cc3)O[C@@H]2C1	252492405	MLBIHVKLQZTOPT-CJNGLKHVSA-N	293.338	3.061	30	40	CGEB	
N#Cc1cc(F)c(C(F)(F)F)cc1Br	575690074	UYFPKMRLYQNZNP-UHFFFAOYSA-N	268.007	3.479	30	40	CGEB	
Cc1cc(C)cc(-c2nnc(S[C@@H](C)C#N)o2)c1	5219557	MWDPALUVLRRKNP-JTQLQIEISA-N	259.334	3.358	30	40	CGEB	
O=C1C=C([C@H](O)/C=C/c2ccccc2)C(=O)c2ccccc21	1689032	FSGXAZUBWDLDMW-SXSDINLZSA-N	290.318	3.066	30	40	CGEB	
COc1cc(C#N)ccc1OCc1ccc(C#N)cc1	5429844	XYRPKQXUSDFCTQ-UHFFFAOYSA-N	264.284	3.018	30	40	CGEB	
CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O	20790482	OJWPPALFXNULHP-UHFFFAOYSA-N	265.316	3.173	30	40	CGEB	
COc1cccc(/N=C/c2cccc(OC)c2O)c1	273903	RJHJXOCNQSPYKF-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
CC(C)N(CCC#N)C(=O)[C@H]1CCCc2ccccc21	52885354	HJYRLJJTKXEMRR-INIZCTEOSA-N	270.376	3.257	30	40	CGEB	
Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1	527440	RBCPBVNYTIFDIR-RIYZIHGNSA-N	286.316	3.197	30	40	CGEB	
O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc1ccccc1	1676023	DDGJLZWYTNCSEI-UHFFFAOYSA-N	288.306	3.023	30	40	CGEB	
CCc1ccc(NC(=O)[C@H](C#N)C(=O)CC(C)(C)C)cc1	103504551	GXTFXWZQGKDPNQ-CQSZACIVSA-N	286.375	3.333	30	40	CGEB	
N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCCC2	12429059	AKNBGQXWKYZVQG-UHFFFAOYSA-N	299.761	3.163	30	40	CGEB	
N#Cc1cc(Br)ccc1N[C@@H]1C[C@@H]2CC[C@@H]1O2	104393658	LLFZJFNXDLNYKC-UHTWSYAYSA-N	293.164	3.053	30	40	CGEB	
N#CCN1CCC[C@H]1c1ccc(Br)cc1	52453288	VOJOWWNGIAUOCY-LBPRGKRZSA-N	265.154	3.110	30	40	CGEB	
CC(=O)c1cc(C#N)c(Oc2ccccc2)nc1C	1382968	MZNPOCVDSDRZBS-UHFFFAOYSA-N	252.273	3.257	30	40	CGEB	
N#Cc1ccccc1OCCCOc1ccccc1C#N	1716013	OKXRRZBGHCRYLH-UHFFFAOYSA-N	278.311	3.278	30	40	CGEB	
CC[C@H]1C[C@H](CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C	103570321	QZJSOUKVUXMPEL-QWHCGFSZSA-N	291.435	3.490	30	40	CGEB	
CN(C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)C1(C#N)CCC1	95393082	FESXRCUUTSFNGF-UONOGXRCSA-N	288.778	3.348	30	40	CGEB	
Cc1ccc(C[C@@H](C#N)Sc2nncn2C2CC2)cc1	28473817	SXFJHCKDUWKHQX-AWEZNQCLSA-N	284.388	3.148	30	40	CGEB	
C/C(=N\Nc1ccccc1)[C@@H]1Cc2ccccc2C(=O)O1	6053407	XCIQJRYPEUYQCB-IQFISFIMSA-N	280.327	3.256	30	40	CGEB	
N#Cc1cc(N[C@H](CO)c2ccco2)ccc1C(F)(F)F	95944328	HMNBRDKYCDXSNL-GFCCVEGCSA-N	296.248	3.316	30	40	CGEB	
CCOc1ccccc1N/C=C/C(=O)c1ccco1	409180135	PMKLGPFHESIJEL-MDZDMXLPSA-N	257.289	3.487	30	40	CGEB	
CC(C)(C)n1nc(Cc2ccccc2Cl)c(C#N)c1N	225835143	WNUJEWOKBLGKHS-UHFFFAOYSA-N	288.782	3.336	30	40	CGEB	
N#Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	44842518	RTMZNTGHNURCAK-BQYQJAHWSA-N	292.294	3.095	30	40	CGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2Br)cc1	225889531	FEGUGFUOADSYBZ-UHFFFAOYSA-N	290.164	3.061	30	40	CGEB	
CCCN(CC#Cc1ccc(N(C)C)cc1)CCC	95633022	BBTYUXFMLRCUNW-UHFFFAOYSA-N	258.409	3.226	30	40	CGEB	
C#CCN(CC#C)C(=O)CCCCCCCCC=C	5022157	AVGSMLRCGGZAMN-UHFFFAOYSA-N	259.393	3.388	30	40	CGEB	
C/C(Cl)=C\COC1=CC(=O)c2ccccc2C1=O	16952733	XWLFLYJKGOUXLC-RMKNXTFCSA-N	262.692	3.109	30	40	CGEB	
C#Cc1cccc(NC(=O)C2(c3ccccc3)CC2)c1	32900722	LPTJODUSGMEPEV-UHFFFAOYSA-N	261.324	3.338	30	40	CGEB	
CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CCCC2=O	67213	HEZOWPMLDAFFOE-CQSZACIVSA-N	290.750	3.043	30	40	CGEB	
C=CCNc1ccc(-c2nc(C(C)C)no2)cc1[N+](=O)[O-]	20898141	OJSZFGLYLROCOY-UHFFFAOYSA-N	288.307	3.366	30	40	CGEB	
N#CC1(C(=O)Nc2ccc(Cl)cc2Cl)CC1	28899320	JWBIWFDAFDHNGQ-UHFFFAOYSA-N	255.104	3.236	30	40	CGEB	
Cc1ccc2c(=O)c(OCC#N)c(-c3ccco3)oc2c1	1910698	SXWIHNMEUGLSAO-UHFFFAOYSA-N	281.267	3.264	30	40	CGEB	
CN(C)c1ccc(C(=O)Nc2sccc2C#N)cc1F	65850421	BOUDPVLXXJQYMJ-UHFFFAOYSA-N	289.335	3.077	30	40	CGEB	
CCCCC[C@@H]1C/C(=N\OC(C)=O)C=C(C)[C@H]1C(=O)OC	14543816	BBBXFXOZTZNUFA-ZYZVUEHKSA-N	295.379	3.241	30	40	CGEB	
CCN(Cc1nnc(C2CC2)o1)[C@H](C)c1ccc(C#N)cc1	71825438	MFYNGGRWVBGYFQ-GFCCVEGCSA-N	296.374	3.402	30	40	CGEB	
Cc1cccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c1	7333668	LIMHBAKAXFTYOO-FNORWQNLSA-N	293.322	3.222	30	40	CGEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2s1	89874986	QQUDLUZEKGQXMR-LBPRGKRZSA-N	299.399	3.352	30	40	CGEB	
Cc1ccccc1[C@]1(C#N)Cc2ccccc2C(=O)O1	3847776	INUHYCNEDFTBJX-QGZVFWFLSA-N	263.296	3.127	30	40	CGEB	biogenic
CC(C)(C)n1cc(C#N)cc1NC(=O)[C@H]1C[C@H]1c1ccco1	78665219	ORWIWLYVBGEXPG-OLZOCXBDSA-N	297.358	3.450	30	40	CGEB	
C[C@H](C#N)N1CC=C(c2cn(C)c3ccccc23)CC1	96009868	LPAODBCIFYXPNL-CYBMUJFWSA-N	265.360	3.179	30	40	CGEB	
C[C@@H]1CCCCN1C[C@@H]1CCCN(c2cnccc2C#N)C1	96496708	PKFFXUREOIXTJB-CVEARBPZSA-N	298.434	3.044	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	245231999	NSRQRKHYRJGBQW-IXDOHACOSA-N	290.427	3.287	30	40	CGEB	
C/C(=N\Nc1nc(C)cc(O)n1)[C@H]1C[C@@H]1c1ccccc1	98055445	SPMAXQMIRYKTLC-NYSXYVASSA-N	282.347	3.082	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCC(C)(C)C(F)(F)F)cc1	705008976	GAPNEEVRVIOADT-UHFFFAOYSA-N	296.310	3.289	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCC(c2ccccc2)CC1	5946766	NLLKQTMVRNKBEZ-RCMTURFPSA-N	284.403	3.495	30	40	CGEB	
Cc1ccsc1[C@@H]1Nc2ccccc2C(=O)N1O	374652	VMHVKYKHUFJZBI-GFCCVEGCSA-N	260.318	3.012	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1	32865776	DCYYACMDDXWZKE-MDZDMXLPSA-N	293.366	3.419	30	40	CGEB	
Cc1nn(C(C)C)c(C)c1NC(=O)N(CCC#N)C(C)C	79021024	DMFCXSPMMHLQAO-UHFFFAOYSA-N	291.399	3.237	30	40	CGEB	
N#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]21	4721940	DWICUJLNMFJEDO-DDNRWTCHSA-N	272.739	3.152	30	40	CGEB	
COc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1	4809118	RCYZUJVWSWEGME-UHFFFAOYSA-N	289.335	3.145	30	40	CGEB	
C=CCNC(=S)NCc1ccc(Cl)cc1Cl	6262037	ZTVLKRQEYFHKSY-UHFFFAOYSA-N	275.204	3.144	30	40	CGEB	
Cc1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1	3196541	QCDNKMHBMBMJQT-NBVRZTHBSA-N	284.407	3.423	30	40	CGEB	
O=C1CC(c2ccccc2)=C(c2ccccc2)/C1=N/O	104325646	PMDSLNUJQBMKTR-ISLYRVAYSA-N	263.296	3.400	30	40	CGEB	
CN1C(=O)/C(=N\c2ccc(Cl)cc2)C(=O)c2ccccc21	100260095	RHFKHHOUFTZUJW-JXAWBTAJSA-N	298.729	3.272	30	40	CGEB	
CN(C)[C@H](CNCc1cccc(C#N)c1)c1ccsc1	45822225	ZJXHZEVYZOELDO-MRXNPFEDSA-N	285.416	3.012	30	40	CGEB	
CCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1	3432698	ASTVWHFQASUSNL-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
S/C(=N\N=C/c1cccs1)Nc1ccccc1	5237136	GFHBQBMHIDHBNM-LCYFTJDESA-N	261.375	3.480	30	40	CGEB	
Brc1ccc(/C=N/N=C2/CCCCCN2)cc1	4600199	HPNKLKFLDJNHNJ-MHWRWJLKSA-N	294.196	3.345	30	40	CGEB	
O=C(/C=C/Nc1cccc(F)c1)c1ccc2c(c1)OCO2	4754727	KEZGKNMBDPIMBJ-VOTSOKGWSA-N	285.274	3.363	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)Cc1ncc(C(C)(C)C)o1	97674827	MGGWCAQWZUUKCW-UHFFFAOYSA-N	283.375	3.476	30	40	CGEB	
CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)[C@H]1Cc2ccccc21	95404989	PALBVTSSKBDKRS-RISCZKNCSA-N	295.404	3.047	30	40	CGEB	
C/C(=N\NC(=S)c1ccc(C)cc1)c1ccccc1O	409014898	QPTFIKVCZSFJLN-SFQUDFHCSA-N	284.384	3.390	30	40	CGEB	
COc1cc2c(cc1/C=N/c1cccc(C)c1)OCO2	409066606	BZSNRXNKOVELTG-RQZCQDPDSA-N	269.300	3.483	30	40	CGEB	
C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(C#N)cc1	40161279	DHYUUYWRXCDRCV-WQRHYEAKSA-N	279.299	3.093	30	40	CGEB	
CC[C@@H](NC(=O)C1(C#N)CCCC1)c1ccccc1	50197524	MMOZXWAOMVQDAR-CQSZACIVSA-N	256.349	3.338	30	40	CGEB	
N#CCCN(C(=O)NC1CCCCC1)c1ccccc1	16487741	PAAURGCBERRVGG-UHFFFAOYSA-N	271.364	3.449	30	40	CGEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1	499989	DEMLVCARYSKNDB-VCHYOVAHSA-N	297.745	3.241	30	40	CGEB	
O=C1C=C/C(=N\c2cccc3c2-c2ccccc2C3=O)O1	17162378	YIXQWJMOKHDQRO-NBVRZTHBSA-N	275.263	3.041	30	40	CGEB	
Cc1ccc([C@@H](C#N)NCCc2ccccc2)cc1	19988210	ZRJYKCMHLCIXOS-QGZVFWFLSA-N	250.345	3.392	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)NC2CCCCC2)c1	32641433	JGFDKAPBCXNCFZ-MDZDMXLPSA-N	254.333	3.020	30	40	CGEB	
O=C1C=C/C(=N/N(Cc2ccccc2)c2ccccc2)O1	3177843	LQTOHCQFSXKKDJ-VLGSPTGOSA-N	278.311	3.120	30	40	CGEB	
CN(C)/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	3253206	FPRGLJBTVOWUAV-GZTJUZNOSA-N	296.399	3.496	30	40	CGEB	
O=COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103542735	BXBMJDMXOHONJT-UHFFFAOYSA-N	292.097	3.018	30	40	CGEB	
ClC1=C/C(=N\Br)C=C/C1=N/Br	104224470	SVLAFNKYGUOHNS-XHQJKKSHSA-N	298.365	3.181	30	40	CGEB	
COc1ccc([C@H]2C/C(=N/O)c3ccccc3O2)cc1	104393020	KTYXFISMBDNKHD-DXFLKOCDSA-N	269.300	3.397	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)CCC(=O)N2	44976445	RAIFEFVRTLBDLA-NSHDSACASA-N	292.342	3.011	30	40	CGEB	
F[C@H]1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100483879	PVWZPUCUQYDJMI-LWMBPPNESA-N	298.051	3.446	30	40	CGEB	
CC[C@@](C)(CC(=O)N(C)CCC#N)c1ccccc1	2265826	HYFBONYIXYAAIH-INIZCTEOSA-N	258.365	3.116	30	40	CGEB	
COCCCNc1ccc(C(F)(F)F)cc1C#N	36926943	MRGIKPCOOMLQNW-UHFFFAOYSA-N	258.243	3.025	30	40	CGEB	
O=C(/C=C/c1ccccc1C(=O)O)c1ccccc1	20508971	NQVMXJURHZVMKR-ZHACJKMWSA-N	252.269	3.281	30	40	CGEB	
N#C[C@H](C(=O)Cc1cccs1)c1nc2ccccc2o1	49005403	LBQUCIIPUWRZCN-LLVKDONJSA-N	282.324	3.308	30	40	CGEB	
N#CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3	4747511	QQQJMNZEBQDGKB-UHFFFAOYSA-N	289.718	3.228	30	40	CGEB	
CN(C)c1cccc([C@H]2CCCN2c2ncccc2C#N)c1	71910623	SPMUGMBCJGZYDS-QGZVFWFLSA-N	292.386	3.361	30	40	CGEB	
CC(C)C(=O)[C@@H](C#N)c1ccc(Br)cc1	36930733	PIIXJDSPFBWSEL-NSHDSACASA-N	266.138	3.281	30	40	CGEB	
COCCCN(C)[C@@H](C#N)c1c(F)cccc1Cl	96443295	INSMTWXMCSRVEH-LBPRGKRZSA-N	270.735	3.012	30	40	CGEB	
N#Cc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc1	98210921	CWTHLNLTABSCKD-MRVPVSSYSA-N	285.143	3.362	30	40	CGEB	
CO[C@@H](C)c1nsc(N[C@@H](CC#N)c2ccccc2)n1	252484108	FOWJDKSMDHBMHK-JQWIXIFHSA-N	288.376	3.312	30	40	CGEB	
NC(N)=Nc1ccc(/C=C2/C=Cc3ccccc32)cc1	6118959	BOGIJBDMOQJRFY-KAMYIIQDSA-N	261.328	3.159	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1	5720953	GMOVYFWFTSNAHY-JXMROGBWSA-N	283.283	3.500	30	40	CGEB	
C/C=C/C=C/C(=O)Nc1sc2c(c1C#N)CCC2	5504795	SRJGNCNSLPMSCH-CRBCFSCISA-N	258.346	3.179	30	40	CGEB	
C[C@H](NC(=O)NCC#Cc1ccccc1)c1ccccc1	32802862	LSSLSJDHTLXREH-HNNXBMFYSA-N	278.355	3.099	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1	103503756	BGIVQRWSRPYUBS-HNNXBMFYSA-N	296.301	3.095	30	40	CGEB	
C=CCCO[C@H](C)C(=O)Nc1cccc2c1CCCC2	58030061	BUCOUMBATGQVOQ-CYBMUJFWSA-N	273.376	3.485	30	40	CGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@H]1O[C@H]1c1ccccc1	4836836	FDCGKNUONSNXOF-YXWZHEERSA-N	295.294	3.317	30	40	CGEB	
N#Cc1ccc(CO/N=C/c2ccccc2[N+](=O)[O-])cc1	9453358	QEMWRHGIIJZGKL-LICLKQGHSA-N	281.271	3.017	30	40	CGEB	
Cc1cc([C@@H](C#N)C(=O)c2cc3c(s2)CCC3)nc(C)n1	84114360	ZPXUNMPIWVXKDM-GFCCVEGCSA-N	297.383	3.134	30	40	CGEB	
CSc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1	408748450	ALVKEKLTDPURJY-NVNXTCNLSA-N	288.332	3.158	30	40	CGEB	
O=C(/C=C\c1cccc(O)c1)/C=C\c1cccc(O)c1	31629185	WOHFCBMZGVNRBL-XOHWUJONSA-N	266.296	3.394	30	40	CGEB	
CC(C)n1cc2c(n1)[C@@H](Nc1ncccc1C#N)CCC2	96002450	MYQFUFCDIAGDBG-AWEZNQCLSA-N	281.363	3.220	30	40	CGEB	
COc1cc(/C=C\C(=O)C(C)(C)C)cc(OC)c1OC	5810743	JFUADQDIVYIHHG-FPLPWBNLSA-N	278.348	3.341	30	40	CGEB	
C=CCNc1ncc(-c2nccn2C)c(-c2cccs2)n1	12087735	MWLRAQBTBMCFAE-UHFFFAOYSA-N	297.387	3.204	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1	31561496	CRDZJJDHCSROTC-UHFFFAOYSA-N	288.310	3.201	30	40	CGEB	
CN(C)[C@@H](CNCc1cccc(C#N)c1)c1cccc(F)c1	53095697	PHTUHUGWINGDLQ-SFHVURJKSA-N	297.377	3.090	30	40	CGEB	
Cc1ccc(N(CCC#N)C(=O)c2ccc[nH]2)cc1C	72281068	SSTYKLOVAPYRKZ-UHFFFAOYSA-N	267.332	3.192	30	40	CGEB	
CC(C)C(=O)[C@@H](C#N)C(=O)c1ccc(C(F)(F)F)cc1	101635125	YXSVXZMBHTXMQX-LLVKDONJSA-N	283.249	3.253	30	40	CGEB	
Cc1nc(NCc2ccco2)c(C#N)c2c1CCCC2	20589354	YOXCLDGOKOUONC-UHFFFAOYSA-N	267.332	3.346	30	40	CGEB	
N#Cc1ccccc1C(=O)c1ccccc1CN1CCCC1	2515548	IJBBLFJXOWXCGO-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
C[C@H](NCc1cc(C#N)ccc1F)c1cccc([N+](=O)[O-])c1	173450734	XZPUCSSYWCLXEI-NSHDSACASA-N	299.305	3.456	30	40	CGEB	
C=CC[C@H](C)[C@@H](C)NC[C@](C)(O)c1cccs1	95968295	OWEFURCJAVJOBZ-SCRDCRAPSA-N	253.411	3.146	30	40	CGEB	
N#CCN(Cc1nnc(-c2ccccc2)o1)C1CCCC1	75143559	APRQFPNJQGYRRE-UHFFFAOYSA-N	282.347	3.005	30	40	CGEB	
C[C@H](Oc1ccc(/C=N\C2CCCCC2)cc1)C(=O)O	408825123	RLSHZUQMNXFMQV-UEMWTREESA-N	275.348	3.290	30	40	CGEB	
COc1ccc(CSCc2ccccn2)cc1C#N	96494704	DGFYKGGVEMUXPJ-UHFFFAOYSA-N	270.357	3.395	30	40	CGEB	
C#CCOc1ccc(/C=N/c2ccccc2)cc1OC	8112761	BGBOARFTAKDUTH-QGOAFFKASA-N	265.312	3.458	30	40	CGEB	
C=CCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C	4293526	YHBBEILYFKAHKH-IURRXHLWSA-N	279.405	3.113	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(C)c(OC)c2)c1	12749093	MTHLDTFNOSUCQG-UHFFFAOYSA-N	265.312	3.237	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2ccccc2O)c1	51330037	LLSQVPSKPLUCMK-MDZDMXLPSA-N	254.285	3.297	30	40	CGEB	
COc1ccccc1NC(=O)[C@H](C#N)Cc1ccc(C)cc1	237175	VGQVGDRDKFPINC-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
CN(C)CC(C#N)(c1ccccc1)c1ccccc1	1634025	CSIQXUUPHJDZEC-UHFFFAOYSA-N	250.345	3.058	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C2/C[C@@H]3C=CC[C@H]23)nc1	34878221	ZSLDGHZUWWMULU-KXHUYEIPSA-N	267.254	3.464	30	40	CGEB	
CCOc1cc(Cl)ccc1C(=O)N(C)C1(C#N)CCC1	96500832	JRIJUXWQNSBGNF-UHFFFAOYSA-N	292.766	3.257	30	40	CGEB	
C=C(C)CN1Cc2ccccc2C[C@H]1c1nnc(CC)o1	58433527	AUEKIQWWYZGFEQ-HNNXBMFYSA-N	283.375	3.308	30	40	CGEB	
Cc1cc(C)n(-c2ccc(C#N)c(C(F)(F)F)c2)n1	36805597	DTBSPBRLAFAIOA-UHFFFAOYSA-N	265.238	3.380	30	40	CGEB	
CC(C)c1ccc(NCC(=O)NC2(C#N)CCCC2)cc1	60464802	VHDPGAZLCOMODB-UHFFFAOYSA-N	285.391	3.174	30	40	CGEB	
COc1cccc(/C=N/Nc2ccc(F)cc2F)c1OC	5161925	HZNLRJJHEQGTDV-GIJQJNRQSA-N	292.285	3.428	30	40	CGEB	
CSc1ccc(/C=N/Nc2oc(C)nc2C#N)cc1	6861414	FLQIVLUTPGWAQP-OVCLIPMQSA-N	272.333	3.023	30	40	CGEB	
N#Cc1ccc(N2CCC(C#N)CC2)cc1C(F)(F)F	67370390	KBBMXQBGVSHYOW-UHFFFAOYSA-N	279.265	3.317	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cccc3cccnc23)c1	7988838	PCHJOFKWGOJVFU-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
COc1ccc(C(=O)/C=C/NCc2ccccc2)cc1	32100066	KQQSWSJBKVEVDD-VAWYXSNFSA-N	267.328	3.181	30	40	CGEB	
CCCOC(C)(C)C(=O)Nc1ccc(OCC)c(C#N)c1	225837740	IYWHFESVAFAVOJ-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
CCCCCCCNS(=O)(=O)Cc1ccccc1	98045412	RBRWOXSLOPJMQF-UHFFFAOYSA-N	269.410	3.076	30	40	CGEB	
CN1[C@H]2CC[C@H]1/C(=C/c1cccc(Cl)c1)C(=O)C2	252488291	IOPQTWGZCVFZDM-ZUTSKAEESA-N	261.752	3.159	30	40	CGEB	
CCCC/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F	49135723	DJGULEZVDUYNNP-UHFFFAOYSA-N	293.747	3.315	30	40	CGEB	
C=C(/N=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1	3122231	JAVKAWBPFNHVLX-ATVHPVEESA-N	285.368	3.359	30	40	CGEB	
N#Cc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F	1392182	UGGNQMIAXNSOEE-UHFFFAOYSA-N	271.629	3.416	30	40	CGEB	
C=CCOc1cccc(CNc2cnc3[nH]nc(C)c3c2)c1	97379277	XSYHENNQDLMFBR-UHFFFAOYSA-N	294.358	3.443	30	40	CGEB	
COc1cccc(/N=C(/N)SCc2ccccc2C#N)c1	44793099	FXECTXWXNQTBBM-UHFFFAOYSA-N	297.383	3.446	30	40	CGEB	
N#Cc1ccc(CCC(=O)Nc2ccccc2)cc1	10745509	GEERLRHWZFEBMM-UHFFFAOYSA-N	250.301	3.130	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccccc1F	36806313	VLCMLWPTXNOEFD-XHDPSFHLSA-N	294.395	3.361	30	40	CGEB	
O=C1C=C(NCc2ccco2)C[C@@H](c2ccccc2)C1	4131600	AJWJYBONRKVZBA-CQSZACIVSA-N	267.328	3.400	30	40	CGEB	
C[C@H]1CCC/C(=N\NC(=S)NCc2ccccc2)C1	5119859	OINYXDBAKPLGCJ-KNEMVRMJSA-N	275.421	3.217	30	40	CGEB	
COc1cc(/N=C\c2ccccc2O)cc(OC)c1OC	5286870	VEAAQDRXFLSRKY-YVLHZVERSA-N	287.315	3.169	30	40	CGEB	
COCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1	5254591	OFINLXZSYLAUKW-UHFFFAOYSA-N	281.311	3.062	30	40	CGEB	
COc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1	96184298	ZSMXYWJMBJDLPA-UHFFFAOYSA-N	258.321	3.086	30	40	CGEB	
N#C[C@H]1[C@@H]2CCCC[C@H]2C=CN1C(=O)c1ccccc1	5081377	ULWATDYEDWTHBH-IMJJTQAJSA-N	266.344	3.355	30	40	CGEB	
COC(=O)/C=C\C(=N/N(C)c1ccccc1)c1ccccc1	17325367	GSWMZXFQQGLGOM-ILSXBRLJSA-N	294.354	3.256	30	40	CGEB	
CCc1cccc(NC(=O)COc2cccc(C#N)c2)c1	6400837	SDULKVKXBKDKLZ-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
CCOC(=O)[C@@H](C#N)c1cc(Cl)cc(Cl)c1	1776010861	UDNZBXAOBFIBMX-JTQLQIEISA-N	258.104	3.164	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(OC2CCCC2)cc1	40062484	XVTSOFSRRUPBNJ-CYBMUJFWSA-N	288.391	3.111	30	40	CGEB	
CCSc1ncc(/C=N/c2ccc(OC)cc2)n1C	100250893	DZSKQCOOHBFXJD-OQLLNIDSSA-N	275.377	3.291	30	40	CGEB	
Cc1ccc([C@H](C)NC(=O)Nc2ccc(C#N)cc2)o1	40497829	MLMIMEXSAYNHCJ-NSHDSACASA-N	269.304	3.342	30	40	CGEB	
C=CCn1c(=S)[nH]c2sc3c(c2c1=O)C[C@@H](C)CC3	495244	NJDKIFJSIRYQTE-QMMMGPOBSA-N	292.429	3.431	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccccc2O)c(O)c1	4934328	SILQXAXNJHVTEY-TWGQIWQCSA-N	270.284	3.003	30	40	CGEB	
COc1ccc2c(C)cc3nnc(SCCC#N)n3c2c1	9221586	XMSZYQWEVDKDJF-UHFFFAOYSA-N	298.371	3.205	30	40	CGEB	
C/C(=N/c1ccccc1)C1=C(O)[C@@H](CC(C)C)NC1=O	103044658	AVJUVEFYKAOWKG-GPLLRDDGSA-N	272.348	3.136	30	40	CGEB	
COc1cccc2cc(C(=O)/C=C/c3cnn(C)c3)oc12	58179682	IIZPSZWUSFHYBI-VOTSOKGWSA-N	282.299	3.071	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccc(F)cc1	49903762	FGAXNEVLMSGNLS-ZDUSSCGKSA-N	298.317	3.155	30	40	CGEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccccn1	5330512	DVKPORJNYNDWEZ-LICLKQGHSA-N	250.305	3.317	30	40	CGEB	
COc1ccc(OC)c(C(=O)/C=C/c2cccc(O)c2)c1	7744816	NVALHAKCWQPQGM-SOFGYWHQSA-N	284.311	3.306	30	40	CGEB	
Cc1nnc(-c2cccc(C#N)c2)n1Cc1ccccc1	98012692	KFJRBDUXMPCKAL-UHFFFAOYSA-N	274.327	3.174	30	40	CGEB	
CCCCCn1nc(Cc2cccc(F)c2)c(C#N)c1N	225836182	HQXKFYMORQNFPU-UHFFFAOYSA-N	286.354	3.257	30	40	CGEB	
C=CCN(c1cccc(F)c1)S(=O)(=O)c1cccs1	225133676	DTXRLBBUPWUAAO-UHFFFAOYSA-N	297.376	3.269	30	40	CGEB	
C[C@]12CC[C@@H]3C4=CC(=O)CC[C@@H]4CC[C@@H]3[C@H]1CC[C@@H]2O	263606157	QOESCSYPCASRDE-YRKGFMSESA-N	274.404	3.489	30	40	CGEB	
COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(C)C)c1	669367764	OERUOIKTNHOKJJ-UHFFFAOYSA-N	276.185	3.118	30	40	CGEB	
N#CCCN(Cc1cccnc1)C(=O)c1ccccc1Cl	58004508	UXOPUCDBMANKSN-UHFFFAOYSA-N	299.761	3.291	30	40	CGEB	
O=C(/C=N/OCc1ccccc1)Nc1ccc(F)cc1F	4110374	BZBWFRNUVIAYOF-GIJQJNRQSA-N	290.269	3.106	30	40	CGEB	
COC(=O)/C=C\C(=N\Nc1ccccc1)c1ccccc1	17322493	VRKKUAQKBLSVLY-AIUAJTKSSA-N	280.327	3.232	30	40	CGEB	
COC(=O)[C@](C)(/N=C/c1ccccc1)c1ccccc1	17750859	TXWAZSTVJZXZAH-CLEQQJOVSA-N	267.328	3.194	30	40	CGEB	
C=C(CC/C=C(\C)C(=O)O)[C@]1(O)CC=C(C)CC1	31166643	RMCNAGFAGLJBPK-LYOQKUPSSA-N	250.338	3.215	30	40	CGEB	biogenic,in-vitro
N#CCSc1ncccc1-c1nc2ccccc2[nH]1	4898775	KOORCXYFQKCDQF-UHFFFAOYSA-N	266.329	3.241	30	40	CGEB	
CCCN(CCC)c1nc2c(cc1C#N)COC(C)(C)C2	20827560	BMSIHSDULMVHNG-UHFFFAOYSA-N	287.407	3.431	30	40	CGEB	
N#CC[C@H](c1ccccc1)c1ccc2c(c1)OCO2	536054	LWJBRGFHRUMKQK-CQSZACIVSA-N	251.285	3.461	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(F)cc(F)c2)c1	22761009	LDJSBCWANYHDPX-UHFFFAOYSA-N	257.239	3.198	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Sc1ncccn1	102607799	YBCWIZJOYYEDSV-OYZDGERXSA-N	274.389	3.478	30	40	CGEB	
O/N=C(\C[n+]1csc2ccccc21)c1ccccc1	104252617	DMLCEPIVJGIKCI-DTQAZKPQSA-O	269.349	3.067	30	40	CGEB	
N/C(=N\c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1	20466856	PQJCUAFCEUNLHA-UHFFFAOYSA-N	285.738	3.275	30	40	CGEB	
O=C1C=Cc2ccccc2/C1=N\Nc1ccc(F)cc1	100209957	JVWFIVNMRIMUDD-KNTRCKAVSA-N	266.275	3.238	30	40	CGEB	
C=CCN(CC=C)/C(CC(=O)C(C)(C)C)=N/CC	104200931	QEPOXRJNKOTUSI-JQIJEIRASA-N	250.386	3.084	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1CC(=O)Nc1sccc1C#N	3536990	ZUNPMLQOUZOUMJ-LLVKDONJSA-N	297.383	3.009	30	40	CGEB	
N#CCCn1ncc2c(NCCC3=CCCCC3)ncnc21	65520539	CYNMZPQTCSXDPL-UHFFFAOYSA-N	296.378	3.042	30	40	CGEB	
C[C@@H](Sc1ccc(C#N)cc1)C(=O)NC1CCCC1	65595041	IZKOZKIVRFGJHW-LLVKDONJSA-N	274.389	3.098	30	40	CGEB	
CC(C)(C)SCCCC(=O)N[C@](C)(C#N)C1CC1	89694484	PLOLYIFRSOQCBI-CQSZACIVSA-N	268.426	3.107	30	40	CGEB	
O=C1Nc2c(ccc(Cl)c2Cl)/C1=N/N1CCCCC1	89768219	KLSKOGREWZOYFH-UHFFFAOYSA-N	298.173	3.136	30	40	CGEB	
C=CCSc1nc(-c2ccc(OCC)cc2)n[nH]1	26806892	CGJKPKZJHTUWRT-UHFFFAOYSA-N	261.350	3.149	30	40	CGEB	
Cc1cc(/C=C/c2ccc(C#N)cn2)ccc1-n1cncn1	172817621	OYZWMSRYTVEKGK-GORDUTHDSA-N	287.326	3.013	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2ccc(C#N)cc2)o1	216876090	BHPZRDOCXMSXKP-UHFFFAOYSA-N	253.257	3.161	30	40	CGEB	
Oc1ccc(-c2cs/c(=N\N=C\c3ccccc3)[nH]2)cc1	41104794	BPXWKWJUGJIXKF-LICLKQGHSA-N	295.367	3.384	30	40	CGEB	
Cc1ncccc1/C=C1\Cc2ccc(F)cc2C1=O	98018480	QIYNZSOTBGBTOW-NTUHNPAUSA-N	253.276	3.352	30	40	CGEB	
C=CCNC(=O)c1ccc(-c2ccc(C)cc2)nc1C	257173332	KCZWBSDPYMWDSK-UHFFFAOYSA-N	266.344	3.281	30	40	CGEB	
N#Cc1cnccc1/C=C/C1=Cc2ccccc2OC1	390834615	IHZNPFJQRBTOEF-AATRIKPKSA-N	260.296	3.442	30	40	CGEB	
CC1(C)OB(/C=C/CCO[C@H]2CCCCO2)OC1(C)C	195943810	RCXKQCXECXMTBA-PPOCWRSBSA-N	282.189	3.107	30	40	CGEB	
CC(=O)N(C)/C(=N/c1ccccc1)c1ccccc1	5517984	OFAHXJFBYSKIDJ-WUKNDPDISA-N	252.317	3.243	30	40	CGEB	
Cc1nc(C#N)c(N/N=C\C2=Cc3ccccc3O[C@H]2C)o1	32508922	UZRDFMRSRGUSQW-OAOMGELKSA-N	294.314	3.117	30	40	CGEB	
Cc1ccoc1C(=O)[C@H](C#N)C(=O)c1cccc(C)c1C	100779610	IJGZLFWQVGMJAO-CQSZACIVSA-N	281.311	3.410	30	40	CGEB	
Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(N)c1	2540230	LNOYXGGMUPLGGX-UHFFFAOYSA-N	276.155	3.140	30	40	CGEB	
COc1ccc(/C=C2\CCC[C@@H](CN(C)C)C2=O)cc1	6003743	BZZVSTIKPGXTCG-GOFCXVBSSA-N	273.376	3.009	30	40	CGEB	
Cc1c(C(=O)N(CC#N)C2CC2)sc2ccccc12	58282904	NFMVUEYMHABVKE-UHFFFAOYSA-N	270.357	3.338	30	40	CGEB	
O=C1C=CC(=O)C2=C1[C@@H]1c3ccccc3[C@H]2[C@@H]2C=CC=C[C@H]12	104076110	MCZWSEAJVHCBOM-FRVJLOGJSA-N	286.330	3.244	30	40	CGEB	
Cc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)cc1	28873022	UVFDWMYIBBZMKY-LLVKDONJSA-N	285.372	3.367	30	40	CGEB	
Cc1[nH]c(=S)c(C#N)c(C)c1C(=O)Nc1ccccc1	2587707	PHMWWUXKFJMFGL-UHFFFAOYSA-N	283.356	3.485	30	40	CGEB	
CC(C)N(CC#N)Cc1cn(C)nc1C1CCCCC1	97108431	XTSXTUNJBJDYMO-UHFFFAOYSA-N	274.412	3.202	30	40	CGEB	
COc1cc(C)cc2c1OC/C(=C/c1ccc(C#N)o1)C2=O	98056081	UIOGXUAIPJMRGX-XFFZJAGNSA-N	295.294	3.127	30	40	CGEB	
CC(F)(F)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1	196766960	JGGBODYQQOQRIQ-UHFFFAOYSA-N	286.102	3.237	30	40	CGEB	
FC(F)(F)C(F)(F)[C@@](F)(C[C@H]1CO1)C(F)(F)F	95682105	SYBLPUZYAVFTTM-IMJSIDKUSA-N	276.098	3.244	30	40	CGEB	
CC(C)(C)c1cc(I)ccc1C#N	521825367	UMTYSWRJESLVPT-UHFFFAOYSA-N	285.128	3.460	30	40	CGEB	
C=CC[C@@H](C)[C@@H](C)NC1CCN(CC(=C)C)CC1	95422052	XLIHSVFINWTQGV-HUUCEWRRSA-N	250.430	3.217	30	40	CGEB	
Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1	13111889	SBSNFTNBYLAUII-MHWRWJLKSA-N	255.273	3.022	30	40	CGEB	
CCOc1cc(/C=N/N2CCCCCC2)ccc1O	1730487	WOMSRBXIMSGNEO-FOWTUZBSSA-N	262.353	3.001	30	40	CGEB	
COc1ccccc1/C=N\N=C\c1ccccc1OC	4974724	LFZBMHONPSOTMH-MJZABRMRSA-N	268.316	3.157	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(O)c1	4812419	MWPXDVWWQPZEOC-ZZXKWVIFSA-N	296.322	3.368	30	40	CGEB	
N#CCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1	4340054	MJRBQMXMFQLRRZ-UHFFFAOYSA-N	277.279	3.362	30	40	CGEB	biogenic
Cc1ccc(OC(C)C)cc1B1OC(C)(C)C(C)(C)O1	306545827	WDOQOPRNMWSMDY-UHFFFAOYSA-N	276.185	3.081	30	40	CGEB	
C=CCOc1cc(Cl)c(C(=O)O)cc1OCC	225284788	CWYAGHZCUUNMEB-UHFFFAOYSA-N	256.685	3.002	30	40	CGEB	
CC(C)CCN(CCC#N)Cc1cn2ccsc2n1	96443478	XMQBWPXGPIZOFK-UHFFFAOYSA-N	276.409	3.158	30	40	CGEB	
CCN(C)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1	96422068	BUOWXWHEDQKEOD-UHFFFAOYSA-N	296.330	3.229	30	40	CGEB	
Cc1cccc(C)c1CN(CCC#N)C1CCOCC1	71921805	LDPVNOJQRBIARV-UHFFFAOYSA-N	272.392	3.198	30	40	CGEB	
C=CCNC(=S)Nc1ccc(C(F)(F)F)cc1	13747970	AHXWYCLAQVSXEL-UHFFFAOYSA-N	260.284	3.178	30	40	CGEB	
COc1ccc(C)cc1CC(=O)Nc1sccc1C#N	8802033	IAQPLGLPUIQFRG-UHFFFAOYSA-N	286.356	3.118	30	40	CGEB	
Cc1cc(C#N)nc(N2CCC(Cc3ccccc3)CC2)n1	32153646	GWGDVFVHZDNPFL-UHFFFAOYSA-N	292.386	3.116	30	40	CGEB	
COC1=CC(=O)/C(=C2/Nc3ccccc3S2)C=C1	100797314	HSFACLWRYWFCSJ-UVTDQMKNSA-N	257.314	3.085	30	40	CGEB	
Cc1cc[n+](CC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1	102899438	KORRGCAWCXHUDW-DAYGRLMNSA-N	288.411	3.041	30	40	CGEB	
C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1	19594624	FULAEIXJHHYJQB-KNTRCKAVSA-N	297.402	3.130	30	40	CGEB	
Cc1ccccc1[C@@H](C)NC(=O)COc1ccc(C#N)cc1	9313762	ARAHGISBDLGACO-CQSZACIVSA-N	294.354	3.123	30	40	CGEB	
O=C1C(Cl)=C(Nc2ccccc2O)C(=O)c2ccccc21	4910464	VCFUZBMYVIQWFK-UHFFFAOYSA-N	299.713	3.334	30	40	CGEB	
N#Cc1cccc(OCc2cn3ccccc3c2C#N)c1	32901380	BQGDBEDSYGTFDQ-UHFFFAOYSA-N	273.295	3.262	30	40	CGEB	
N#Cc1cccn1-c1ccc(F)cc1Br	223732898	KPLYJHFVHRVAEX-UHFFFAOYSA-N	265.085	3.251	30	40	CGEB	
Cc1nn(C)c2c1[C@H](c1ccc(C#N)cc1)SCC(O)=N2	49545100	HOHITCZFAHPFLJ-AWEZNQCLSA-N	298.371	3.024	30	40	CGEB	
C=C(C)COC(=O)c1cnn(Cc2ccccc2)c1CC	195587845	XWNIFPQEPRUQIM-UHFFFAOYSA-N	284.359	3.227	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C	75607165	MVVSYBBWUHYKSZ-LBPRGKRZSA-N	289.379	3.034	30	40	CGEB	
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CCC(=O)O2	5015189	NPYGEUJRIYSVGX-BQFCYCMXSA-N	286.371	3.488	30	40	CGEB	
C=CCOC/C=C/CCOCC/C=C/COCC=C	16951894	YCKOBIUWHRQXFT-KQQUZDAGSA-N	266.381	3.301	30	40	CGEB	
CC(C)(C)OC(=O)NCC1(CC#N)CCCCC1	140147526	AHSMEIUFEMQLAD-UHFFFAOYSA-N	252.358	3.375	30	40	CGEB	
C=CCSc1ccccc1NC(=O)c1cnsn1	40150800	SEJKPFMRYMNJQV-UHFFFAOYSA-N	277.374	3.069	30	40	CGEB	
Cc1nc(CCNc2cccc(F)c2C#N)cs1	40490076	KFDUWZYBJDVBPJ-UHFFFAOYSA-N	261.325	3.117	30	40	CGEB	
CC(C)(C)OC(=O)N(CCC=O)C1CCCCC1	40443263	SGRWPLVMCBYFOH-UHFFFAOYSA-N	255.358	3.145	30	40	CGEB	
Cc1ccccc1C(=O)Nc1ccc(CC#N)cc1	269643	BQDGEUZXWNBUSI-UHFFFAOYSA-N	250.301	3.313	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/C[C@H]2OCCc3ccccc32)c1	341191	MWXUSBCXCMJOJS-AUUUKSDWSA-N	296.326	3.328	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)Cc2cccnc2)c1C	419683	OEYGRTNGPQGBEP-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/N=C/c1ccco1	1709331	GRIIXCQXBHLFGN-IROCBMIISA-N	293.120	3.201	30	40	CGEB	
CCc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)s1	7133653	PTWSADPSAZZCFF-UHFFFAOYSA-N	299.351	3.222	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@@]3(C#N)C[C@@H]1CC[C@]23C	101727169	YHAUHMFUJLMLCC-DZJNRPSUSA-N	280.371	3.231	30	40	CGEB	
CN(C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1)C1(C#N)CCC1	95393083	FESXRCUUTSFNGF-KBPBESRZSA-N	288.778	3.348	30	40	CGEB	
COC(=O)c1ccccc1Sc1ccccc1C#N	11461114	ZXYSECVAYBIVLN-UHFFFAOYSA-N	269.325	3.496	30	40	CGEB	
N#Cc1ccc(C(=O)c2cccc(CN3CCCC3)c2)cc1	2515054	KDAWGPVTTPEYAL-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
Nc1nc(-c2cccs2)cn1/N=C/c1ccccc1	3888411	HKWRPQGMJRORIH-CXUHLZMHSA-N	268.345	3.076	30	40	CGEB	
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1	19536854	GAJJRTVBAXALLD-UHFFFAOYSA-N	269.344	3.099	30	40	CGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C(C)C)CC1=O	5235735	LLNOHKTWSSHXAQ-ZDUSSCGKSA-N	283.375	3.119	30	40	CGEB	
CCN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1	6784963	CFKZNBLROLNTIX-UHFFFAOYSA-N	264.328	3.221	30	40	CGEB	
NC(=S)/C(=N/c1ccccc1)Nc1ccccc1	17185245	IOMMROKZPSGSBV-UHFFFAOYSA-N	255.346	3.115	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccc(F)cc2)cc1	33385324	CYYWBXKTNMTUBX-DHDCSXOGSA-N	259.240	3.180	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCC(C)C)c1	225276354	UNFJXLNVTKGXSF-UHFFFAOYSA-N	264.394	3.194	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1ccc(C)cc1	225880351	LTQQTVAQRBHXSQ-UHFFFAOYSA-N	255.321	3.453	30	40	CGEB	
N#CCCCCN[C@H]1CCO[C@H]1c1ccc(Cl)cc1	192064455	JAOIRVKWUHAWEU-GJZGRUSLSA-N	278.783	3.453	30	40	CGEB	
COc1cc([C@@H](C)Nc2ccc(C#N)nc2)ccc1F	195547638	CMDNUFORUOOLDS-SNVBAGLBSA-N	271.295	3.274	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C#N)c1	5830255	XAHIGEOCQAWSKF-ZDUSSCGKSA-N	280.327	3.273	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/N=C/c2ccco2)ccc1Cl	1709314	XQESYUJVTAZDTM-IROCBMIISA-N	277.667	3.294	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)c1ccc(Cl)cc1	5511463	CAQKKQRKQBDPIU-UHFFFAOYSA-N	287.702	3.439	30	40	CGEB	
Cc1cc(O)c2c(c1)O/C(=C\c1cccc(F)c1)C2=O	11865211	IBIYWWMZUHRNTD-ZSOIEALJSA-N	270.259	3.456	30	40	CGEB	biogenic
CCOc1cc(C=O)ccc1OCc1ccc(C#N)cc1	15423247	MDYRFTNLVPALDG-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
CCCC/N=C(\C)c1c(O)c2ccccc2oc1=O	101880339	VXRKMHKOOUBXBJ-MHWRWJLKSA-N	259.305	3.108	30	40	CGEB	
C=CCNC(=O)CCCOc1cc(C)c(Cl)c(C)c1	1786436	ZXKFCXXQFZFRHQ-UHFFFAOYSA-N	281.783	3.418	30	40	CGEB	
CCCCCCCCCCCC(=O)NCC(=O)O	28539109	JWGGSJFIGIGFSQ-UHFFFAOYSA-N	257.374	3.108	30	40	CGEB	endogenous,in-man
COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(C)C	306863952	JMHICHZKMJMOTN-UHFFFAOYSA-N	276.185	3.118	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	4699229	KDMSPACLTALJEC-MRVPVSSYSA-N	274.147	3.063	30	40	CGEB	
COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1	19943997	KQSSUEMOQCYHLU-UHFFFAOYSA-N	279.343	3.090	30	40	CGEB	
Cc1ncoc1C(=O)[C@H](C#N)c1nc2ccccc2s1	95467975	VAOWRYOQMMZEHA-VIFPVBQESA-N	283.312	3.083	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N\c2ccccc2F)c1O	222214067	KOPNCNNKCRJBCR-NVNXTCNLSA-N	260.224	3.190	30	40	CGEB	
Cc1cc(C)cc(-n2nc(C#N)c(N3CCCCCC3)n2)c1	256048426	SWSPAHYQUFHNLL-UHFFFAOYSA-N	295.390	3.136	30	40	CGEB	
C=CCn1ccc(=O)c2cccc(OC(F)(F)F)c21	95437186	WGEJNTPCEABDKR-UHFFFAOYSA-N	269.222	3.086	30	40	CGEB	
COc1ccc(C#N)cc1OCc1ccc(F)cc1	11803638	OLQWUAACRIRUGT-UHFFFAOYSA-N	257.264	3.285	30	40	CGEB	
Cc1ncnc(N2CCC(C#N)(c3ccccc3)CC2)c1C	1888904155	CCPPZLVIVNOYGL-UHFFFAOYSA-N	292.386	3.155	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)Cc2cccnc2)c(C)c1	420097	JANSQXRVAGVAKA-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
O=C1C(=CNCc2ccc(F)cc2F)C(=O)c2ccccc21	100947048	VREJGEOENAWTNN-UHFFFAOYSA-N	299.276	3.018	30	40	CGEB	
COc1ccc(NC(=O)Nc2ccccc2C#N)cc1	3156053	HBTGZTPINXGQBT-UHFFFAOYSA-N	267.288	3.211	30	40	CGEB	
CCCCCCC[C@H]1C[C@@H](CSc2ncn[nH]2)OC1=O	2484362	CKJSNISMHJMZGU-RYUDHWBXSA-N	297.424	3.189	30	40	CGEB	
COc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1	6008876	APPBXSQDJFVEDQ-CYBMUJFWSA-N	291.310	3.062	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccc(C#N)c2)ccc1O	65594190	CHWMTEJWLHCWFW-FNORWQNLSA-N	279.295	3.169	30	40	CGEB	
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccsc1	71853624	GEZJTQRXYRTFBR-ZZXKWVIFSA-N	281.340	3.225	30	40	CGEB	
C[C@H]1c2cccn2CCN1Cc1ccc(C#N)cc1F	72298448	XEXAZOOZPIHQQV-LBPRGKRZSA-N	269.323	3.076	30	40	CGEB	
CC/N=C1\S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC	34222236	HXKRHEKUJNAFKU-PFHWNKLJSA-N	299.399	3.480	30	40	CGEB	
CC1=C2CCN(Cc3ccccc3)C[C@@H]2CCC1=O	38340152	RSYVNHWRVIQHLV-HNNXBMFYSA-N	255.361	3.188	30	40	CGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2OC(C)C)c1	225874944	QDTJMVZLQMUUMF-UHFFFAOYSA-N	269.348	3.086	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C\C=N/N=C/c1ccccc1O	5030487	WFEUZFKDNXQCNF-HEQQMUPMSA-N	295.298	3.419	30	40	CGEB	
C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	12339115	MFJSKNULIOHTJL-MHWRWJLKSA-N	266.256	3.032	30	40	CGEB	
C[C@H]1C[C@H](C)CC[C@H]1COC(=O)C[N+]1(C)CCCCC1	12556038	DPGGKDIWMDCOAY-PMPSAXMXSA-N	282.448	3.232	30	40	CGEB	
C[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	17142736	FHFGLPJJZGSQLF-DHHDDZJSSA-N	251.757	3.120	30	40	CGEB	
C[C@H]1CS/C(=C(\C(=O)O)C(=O)/C=C/c2ccco2)S1	5529500	WPIBQCLJOVBCHF-CBABZJONSA-N	296.369	3.027	30	40	CGEB	
O[C@]1(C#CCN2CCCCC2)c2ccccc2[C@@H]2CCC[C@@H]21	101260046	WTAZDFHOPHONGU-YSIASYRMSA-N	295.426	3.261	30	40	CGEB	
CS/C(=N\Cc1ccco1)N1C[C@@H](C)C[C@@H](C)C1	32937387	MLNAIGBVMQKLCU-GJSMKDQFSA-N	266.410	3.477	30	40	CGEB	in-vitro
C=CCn1c(SCC)nc2sc3c(c2c1=O)CCC3	2272134	OWMJUSXQURRWFY-UHFFFAOYSA-N	292.429	3.245	30	40	CGEB	
CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N	19862844	ROBPPIZXVRAKTK-UHFFFAOYSA-N	296.305	3.002	30	40	CGEB	
N/C(=N\OCc1c(Cl)cccc1Cl)c1ccncc1	5248571	CZIWFVMYCCZRMS-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
N#Cc1ccc(SCc2nc(-c3ccncc3)no2)cc1	69894000	SMCWCYHGTBZSCQ-UHFFFAOYSA-N	294.339	3.296	30	40	CGEB	
N#Cc1cc(N2CC[C@]3(CCOC3)C2)ccc1C(F)(F)F	97145087	NXFLPVFPNNRVND-AWEZNQCLSA-N	296.292	3.194	30	40	CGEB	
N#Cc1ccc(N[C@H](CCO)c2cccs2)c(F)c1	77236249	VVHIHSAVFBDJFT-CYBMUJFWSA-N	276.336	3.294	30	40	CGEB	
Cc1ccccc1Cn1nc(C2CCCC2)c(C#N)c1N	225844047	VLXFGXUHZUXBSX-UHFFFAOYSA-N	280.375	3.351	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(C(=O)c1ccccc1C)C2	96214717	RNOJTMHDBXARGS-LJQANCHMSA-N	298.430	3.252	30	40	CGEB	
N#Cc1ccc(Sc2nc(CCC3CCCC3)n[nH]2)nc1	24969491	AYKNSXVXWDVDSV-UHFFFAOYSA-N	299.403	3.345	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\N=C\c2ccco2)ccc1Cl	5030347	XQESYUJVTAZDTM-UFSWOOAPSA-N	277.667	3.294	30	40	CGEB	
CC(C)c1nc(N/N=C/c2ccccc2)cc(N(C)C)n1	5849765	BJXCGFGFRAOKQF-GZTJUZNOSA-N	283.379	3.112	30	40	CGEB	
Cn1cc(C(=O)Nc2ccc(CC#N)cc2)c2ccccc21	12539227	QYOMYQWNZUSNSJ-UHFFFAOYSA-N	289.338	3.497	30	40	CGEB	
O=C1C=C/C(=N\c2cccc3c2-c2ccccc2C3)O1	17162382	WMJLPFWHBVWOID-OBGWFSINSA-N	261.280	3.401	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(C1CC1)C1CC1	35224587	APBKZLYQIGBECB-UHFFFAOYSA-N	257.293	3.067	30	40	CGEB	
Cc1ccc(N[C@]2(C#N)C(=O)Nc3ccccc32)cc1C	201693	SRQGGZFNROIJCS-KRWDZBQOSA-N	277.327	3.087	30	40	CGEB	
CC(C)c1ccc(OCC(=O)[C@H](C#N)c2ccccn2)cc1	41493229	CZEWPXFJOLVEKI-MRXNPFEDSA-N	294.354	3.460	30	40	CGEB	
C=CC[C@@]12C[C@H](C)OC1=Nc1ccccc1NC2=O	1609112	SYRXCXSDXGBKQR-BONVTDFDSA-N	256.305	3.040	30	40	CGEB	
COc1ccc([C@@H](C#N)c2ccc(OC)c(OC)c2)cc1	2048497	WURZHQVDIIVBLF-OAHLLOKOSA-N	283.327	3.368	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(F)cc2)c1	103503965	NHTDUHBNKQTXMZ-OAHLLOKOSA-N	296.301	3.095	30	40	CGEB	
COc1ccc(OC)c([C@H](C)NCc2cccc(C#N)c2)c1	22817427	DOUSIUHVPPCTRP-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
CCOCCOc1nc(-c2ccc(OC)cc2)ccc1C#N	3128460	WPOWIRJCBYTVQD-UHFFFAOYSA-N	298.342	3.044	30	40	CGEB	
N#Cc1ccccc1COC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	105938904	OCEMDPBRZZNMHW-SLEUVZQESA-N	255.317	3.038	30	40	CGEB	
CN1C[C@H]2O[C@]2(c2ccccc2)[C@H](c2ccccc2)C1	104227492	ACZHZGMQEUJZQP-RCCFBDPRSA-N	265.356	3.010	30	40	CGEB	
C=CCN(CC(=O)NCc1ccccc1C)C1CCCC1	48263172	AKOSFCAFIHYHDP-UHFFFAOYSA-N	286.419	3.042	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)O)cc1	2535335	CUNPKDPOXIINFY-ZHACJKMWSA-N	297.310	3.202	30	40	CGEB	
COc1ccccc1C(=O)n1cc(C#N)c2ccccc21	49870116	LXKCOUCNDOQWCA-UHFFFAOYSA-N	276.295	3.210	30	40	CGEB	
COc1ccc([C@@H](C#N)NCc2ccccc2)cc1	20173499	SNFOVEHWKUQONB-MRXNPFEDSA-N	252.317	3.050	30	40	CGEB	
C=CCNC(=S)Nc1nc2ccc(C)cc2s1	32594786	BEWCDMIHDDAMKZ-UHFFFAOYSA-N	263.391	3.077	30	40	CGEB	
COc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1OC	31939350	DJKQOEXUDHHMJK-YVLHZVERSA-N	296.330	3.026	30	40	CGEB	
N#Cc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1	69849374	YFMZTDQWTKZJFA-GXDHUFHOSA-N	297.383	3.014	30	40	CGEB	
C=CC[C@@H]1N[C@H](CC=C)Cc2c1cccc2[N+](=O)[O-]	19905388	CBQMAJLPPKKVSK-RISCZKNCSA-N	258.321	3.302	30	40	CGEB	
CCc1csc([C@@H]2CCCN(c3cnccc3C#N)C2)n1	95994731	RTDBBTDIRKCMQT-CYBMUJFWSA-N	298.415	3.356	30	40	CGEB	
CC1(C)CC(=O)c2c(nc(N)c(C#N)c2-c2ccccc2)C1	20636260	IUAAMZSRXVCRMC-UHFFFAOYSA-N	291.354	3.358	30	40	CGEB	
O=C1/C(=C/c2ccccc2C(F)(F)F)N2CCC1CC2	39313392	NEZICBBGACFBHA-LCYFTJDESA-N	281.277	3.341	30	40	CGEB	
N#CC1(C(=O)NCCc2c(F)cccc2Cl)CCCC1	96473190	GRDGEIXNEVCZPT-UHFFFAOYSA-N	294.757	3.222	30	40	CGEB	
CC(C)c1nc(CSc2cccc(C#N)c2)no1	96467360	UWPZAJWPCJYSSJ-UHFFFAOYSA-N	259.334	3.357	30	40	CGEB	
CCCCN(CC#C[C@](C)(CC)OCCO)CCCC	5419496	MTGJTIDSIODFMW-KRWDZBQOSA-N	283.456	3.070	30	40	CGEB	
CN1/C(=C\c2ccc(F)cc2)C(=O)c2ccccc21	102442123	CCULBDZISZJCRU-GDNBJRDFSA-N	253.276	3.499	30	40	CGEB	
CC(=O)/C(=C\c1cccc(C#N)c1)C(=O)c1ccccc1	8653282	IMTZSFDXSDJTSU-GZTJUZNOSA-N	275.307	3.414	30	40	CGEB	
CCc1cc2c(=O)n(CC)c(S[C@@H](C)C#N)nc2s1	8921121	DPACOBLFJVAQCX-QMMMGPOBSA-N	293.417	3.044	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(CC)cc1	100993174	YKQZDPAODJLYDA-UHFFFAOYSA-N	290.407	3.274	30	40	CGEB	
COc1ccc([C@@H](C)N(C)C[C@H](C#N)CCC#N)cc1	44907673	QLSIXTNXNOISIE-KGLIPLIRSA-N	271.364	3.132	30	40	CGEB	
N#C/N=C(\Nc1ccccc1)SCc1ccccn1	6392726	NMICSIFOKQFQAX-UHFFFAOYSA-N	268.345	3.264	30	40	CGEB	
COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O	5389531	VUZHHSJXSAEZJI-JYRVWZFOSA-N	256.257	3.213	30	40	CGEB	
CNc1ccccc(C(=O)/C=C/c2ccc(C)cc2)c1=O	5750667	AETSENVMDRSIAI-VAWYXSNFSA-N	279.339	3.293	30	40	CGEB	
CCNc1ccc(C#N)cc1NCc1nc(C)c(C)o1	97037488	NSOSXTJDEHDAJT-UHFFFAOYSA-N	270.336	3.207	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)cc1	17992988	CKGJOGLOTWCLBZ-BETUJISGSA-N	297.358	3.135	30	40	CGEB	
Cc1cc(C=NO)c(C)n1-c1ccc(C(=O)O)c(Cl)c1	408848290	SXIVKSIZESVGRR-UHFFFAOYSA-N	292.722	3.254	30	40	CGEB	
CC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@@H]1C=O	72481752	LLWDJVHCIKCLMB-VXGBXAGGSA-N	255.358	3.049	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2c(F)cccc2Cl)nc1	408750697	QNXNKNVIXUJSLO-APSNUPSMSA-N	294.673	3.228	30	40	CGEB	
Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1N	34125228	HABBYQKMNTWJTP-UHFFFAOYSA-N	276.155	3.140	30	40	CGEB	
CCCCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254862502	XGVOZGLOQUHZBZ-UHFFFAOYSA-N	266.257	3.091	30	40	CGEB	
Cc1ccccc1-n1nc(C#N)c(N(C)C2CCCCC2)n1	256049144	YKECFFJDJLEVKM-UHFFFAOYSA-N	295.390	3.216	30	40	CGEB	
CSc1cc(-c2ccccc2)c(C#N)c(N)c1C#N	5738991	BOGMRCXMLHBPCG-UHFFFAOYSA-N	265.341	3.401	30	40	CGEB	
CN(C)c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1	17424969	OKSVVZUFNYVOMJ-MHWRWJLKSA-N	285.303	3.117	30	40	CGEB	
CCCC[C@@H](CC)CNc1ncc([N+](=O)[O-])cc1C#N	32829495	YXTHOPXYDYBPEN-LLVKDONJSA-N	276.340	3.490	30	40	CGEB	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	263491	BCPIVQSQMPIYNG-UHFFFAOYSA-N	298.367	3.369	30	40	CGEB	
Cc1ccc2c(c1C)OC[C@H]2NCc1ccc(C#N)cc1	78553827	FGTHUMKKKDUIGM-QGZVFWFLSA-N	278.355	3.398	30	40	CGEB	
Cc1nc(CSc2nsc(C)c2C#N)cs1	3104179	CQMDYUHWQPQXFN-UHFFFAOYSA-N	267.404	3.380	30	40	CGEB	
CCCc1nc(NC[C@@H]2CCCO2)c(C#N)c2c1CCCC2	20573242	KNWKFUHJNBJTKX-ZDUSSCGKSA-N	299.418	3.375	30	40	CGEB	
Cc1nc(C)c(C#N)c(S[C@@H](C)c2ncc(C)o2)n1	95457503	NLPRVBYHFJUQOA-VIFPVBQESA-N	274.349	3.115	30	40	CGEB	
N#CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1	8707139	WYESSEGNXBJMJT-AWEZNQCLSA-N	299.399	3.345	30	40	CGEB	
C=C[C@@H](CO)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	4097850	RYMNVEAAYOFGCI-DEYYWGMASA-N	296.414	3.272	30	40	CGEB	biogenic,in-vitro
COC(=O)C#C[C@H](Nc1ccccc1)c1ccccc1	35994526	YUHRCZGUPFIXET-INIZCTEOSA-N	265.312	3.016	30	40	CGEB	
Cc1nc2cc(C#N)c(C#N)cc2n1C1CCCC1	15081012	SLGKMAMDGVOPRJ-UHFFFAOYSA-N	250.305	3.203	30	40	CGEB	
N#Cc1ccc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1	15580040	TYJBPANYNDQYNH-HNNXBMFYSA-N	298.729	3.154	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1OC	9691533	COUATBQTFXPAJX-ZHACJKMWSA-N	293.322	3.472	30	40	CGEB	
CCC[C@@H](C)CC(=O)[C@H](C#N)c1nc2nccc(C)c2[nH]1	72296117	RBPKNIZGXCZWBT-PWSUYJOCSA-N	284.363	3.269	30	40	CGEB	
C=CCOc1ccc(CNc2ccnn2C)cc1Cl	89741139	IMBQBWQQXBNVJO-UHFFFAOYSA-N	277.755	3.250	30	40	CGEB	
CCN(C(=O)COc1ccccc1C#N)C1=CCCCC1	39976019	SZQPFQZNXJCNDY-UHFFFAOYSA-N	284.359	3.243	30	40	CGEB	
COc1ccc(C[C@H](C#N)C(=O)Nc2cccc(C)c2)cc1	49896073	YCGCZZDYAJIBHG-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
C[C@@H]1CN(CCCCC#N)[C@H](c2ccccc2)CO1	76148514	GNTTWLPZBNUPMQ-ZBFHGGJFSA-N	258.365	3.142	30	40	CGEB	
C=CCNC(=S)Nc1ccccc1C(=O)c1ccccc1	5498640	RAZQAASDEFZDKH-UHFFFAOYSA-N	296.395	3.390	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/C=C\c2ccccc2)nc1	17302214	OVCXYRIKVQDISR-VKZSLHGGSA-N	268.276	3.101	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N\c2cccc([N+](=O)[O-])c2)c1	18167639	CWBCRENHKQJNIS-ZROIWOOFSA-N	271.232	3.254	30	40	CGEB	
CC1(C)OB(/C=C/c2ccc([N+](=O)[O-])cc2)OC1(C)C	169996227	BXXRMYWJQYBIEW-MDZDMXLPSA-N	275.113	3.239	30	40	CGEB	
N#C[C@H](CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2	42984	YNWIUNXEJAHKRG-ZDUSSCGKSA-N	297.285	3.435	30	40	CGEB	
CCCCN(CC)C(=O)Cn1cc(C#N)c2ccccc21	51319038	FHBQTUMQESEOFG-UHFFFAOYSA-N	283.375	3.162	30	40	CGEB	
C=CCOc1nc(-c2ccco2)c2c(c1C#N)CCC2	12321542	FIEPCAPGWFEROW-UHFFFAOYSA-N	266.300	3.267	30	40	CGEB	
Oc1cccc(/C=N/NCc2ccccc2Cl)c1	8811593	HLACSOKITZZKFE-CXUHLZMHSA-N	260.724	3.169	30	40	CGEB	
N#CCCN(Cc1ccco1)C(=O)c1ccc2c(c1)CCC2	58218842	NBKBUNWAELJQAY-UHFFFAOYSA-N	294.354	3.324	30	40	CGEB	
COc1cccc(/C=C2\COc3ccccc3C2=O)c1OC	13140784	URQDRIOEPNTTQA-JLHYYAGUSA-N	296.322	3.363	30	40	CGEB	
Cc1nc(/N=C/c2ccccc2[N+](=O)[O-])sc1C	18024616	GCFSNBZPJAFYCP-NTUHNPAUSA-N	261.306	3.419	30	40	CGEB	
Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NCC#N	97112147	GKOISWQVYDVVDP-SECBINFHSA-N	275.352	3.432	30	40	CGEB	
NC(N)=Nc1nc(-c2cc(Cl)ccc2Cl)cs1	36057459	GBEPOEVNDBZOFU-UHFFFAOYSA-N	287.175	3.022	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O	409095118	BMZUOFFMTKCROZ-YRNVUSSQSA-N	295.747	3.268	30	40	CGEB	
Cc1ccc(COc2nn(CC(C)C)c(N)c2C#N)c(C)c1	225834776	AVTVHZNCZQDKIP-UHFFFAOYSA-N	298.390	3.189	30	40	CGEB	
C=CCOC(=O)[C@H](C[Si](C)(C)c1ccccc1)N=[N+]=[N-]	195753888	JKNBSBPZJBHINE-ZDUSSCGKSA-N	289.411	3.010	30	40	CGEB	
CCCC(=O)NCC#CCOc1cccc(C(F)(F)F)c1	85474043	BMLBIENJUMZTEW-UHFFFAOYSA-N	299.292	3.004	30	40	CGEB	
CCOc1c(Br)cc(Cl)cc1C#N	11994929	VBAIIAHFEWXIJM-UHFFFAOYSA-N	260.518	3.373	30	40	CGEB	
C/C(=N\OC(=O)C1CC1)[C@H]1C[C@H]1c1ccc(F)cc1	12350448	MCMDYRMZRSWNBZ-HRUOQZLXSA-N	261.296	3.258	30	40	CGEB	
CN(C)/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1	18207130	UNPUEIGMEJWNQU-SSZFMOIBSA-N	279.339	3.198	30	40	CGEB	
Cc1ccc(C(=O)Nc2sccc2C#N)cc1C	2692874	YBIZEZWQIMZRLS-UHFFFAOYSA-N	256.330	3.489	30	40	CGEB	
C/C(NCCc1ccc(F)cc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	100750546	KWTRSQHEVPSTKM-HCIRMPLMSA-N	287.378	3.477	30	40	CGEB	biogenic
CSC(SC)=C(C(C)=O)C(=O)c1ccccc1	96816	PBPOHPHKRJNISY-UHFFFAOYSA-N	266.387	3.396	30	40	CGEB	biogenic
C/C(=N\N=C(/S)Nc1ccc(F)cc1)C1CC1	8683540	OVZJWODREFQSFQ-OVCLIPMQSA-N	251.330	3.309	30	40	CGEB	
CCc1cccc(NC(=O)COc2ccccc2C#N)c1	3445100	WDUGNJGWDQRRKZ-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
C=CCCCNc1ccccc1CN1CCC(CO)CC1	71920914	DBFKPIJUVIVRAR-UHFFFAOYSA-N	288.435	3.269	30	40	CGEB	
CCCCc1nnc(S)n1/N=C/c1ccccc1C	6072964	OFRKATLBIWGRJQ-XNTDXEJSSA-N	274.393	3.100	30	40	CGEB	
CCn1ncc(/C=C/C(=O)c2ccc(C)cc2)c1C	6556016	FQUKIOLMFGSSMS-MDZDMXLPSA-N	254.333	3.416	30	40	CGEB	
Cc1noc(C)c1CN(C)c1cccc(Cl)c1C#N	71844443	VDVNNSDBCLFQPM-UHFFFAOYSA-N	275.739	3.453	30	40	CGEB	
N#Cc1cccc(SCC[S@@](=O)c2ccccc2)c1	95412692	NPIFMXZFXRRHHO-IBGZPJMESA-N	287.409	3.458	30	40	CGEB	
Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1O	409106365	RPCVMEDCVHEERG-UYRXBGFRSA-N	296.370	3.288	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C	408710100	OPOQUTVKMOPVGY-HUUCEWRRSA-N	296.455	3.158	30	40	CGEB	
C[C@@H]1CCCCN1C[C@@H]1CCCN(c2ccc(C#N)nc2)C1	195553180	AFJULFWKRVXENH-CVEARBPZSA-N	298.434	3.044	30	40	CGEB	
CC(C)(C)c1ccc(C2(NC(=O)CC#N)CC2)cc1	97097626	ZVGAMOPDBUWNKV-UHFFFAOYSA-N	256.349	3.003	30	40	CGEB	
Cc1cccc(O)c1C(=O)/C=C/c1ccc2c(c1)OCO2	48057085	KJQLOBFQDPWBHD-FNORWQNLSA-N	282.295	3.325	30	40	CGEB	
CC(C)Oc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1	205115862	VDIJDBPMFZGREZ-UHFFFAOYSA-N	298.138	3.051	30	40	CGEB	in-vitro
N#CCc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1	18145521	XSNHXUNUHDWOSX-GUTXKFCHSA-N	285.416	3.228	30	40	CGEB	
C/C=C1\SC(/C(=C/C)C(=O)c2ccccc2)=NC1=O	5382388	INJHVSZLDWEAOG-PBFXCFKWSA-N	271.341	3.391	30	40	CGEB	
N#CCOc1ccccc1/C=N/Nc1ccccc1	5483303	OYNDYUULXHJRHO-SFQUDFHCSA-N	251.289	3.035	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1	5675978	OVXNXWQWNZNKOE-UHFFFAOYSA-N	276.217	3.228	30	40	CGEB	
C=C(C(=O)O)[C@H]1CCC(C)=CCCC(=C)[C@H](O)C1	2332242480	WGXLZHGDRALBOP-UONOGXRCSA-N	250.338	3.071	30	40	CGEB	
CN(Cc1ccc(Cl)s1)c1ccc(C#N)cn1	40024850	BVRAWHUDRYSRJC-UHFFFAOYSA-N	263.753	3.305	30	40	CGEB	
Cc1ccc([C@H]2C=C(c3ccccc3)NC(=O)[C@H]2C#N)cc1	132677	AUIQWSQBQVUAQX-SJORKVTESA-N	288.350	3.389	30	40	CGEB	
Cc1ccc(-n2c(N)c(C#N)sc2=S)cc1C	555828	GUMXSQXESVNJRF-UHFFFAOYSA-N	261.375	3.339	30	40	CGEB	
COc1ccccc1NOC(=O)CCOc1ccccc1	1677553	CARYULKATFLHGF-UHFFFAOYSA-N	287.315	3.034	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(C)c(C)c1	100993460	JVZJQZRNTDJJQF-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)/C=C/N(C)C	3134355	VTWOWIROEGIZKJ-AEZGRPFRSA-N	267.756	3.060	30	40	CGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)OCc1cccc(C#N)c1	12790194	NJPXFIUJOSZABE-GFCCVEGCSA-N	299.301	3.208	30	40	CGEB	
Cc1ccc2c(c1)c1c3n2CCN(C[C@@H]2CO2)[C@@H]3CCC1	19316044	WIUBJMWOUHCZPW-CXAGYDPISA-N	282.387	3.042	30	40	CGEB	
C=CCn1c(CCCc2ccc(OC)cc2)n[nH]c1=S	4739047	XMZWNVWILBAZKD-UHFFFAOYSA-N	289.404	3.311	30	40	CGEB	
N#CCCN(CCC(F)(F)F)C(=O)[C@H]1CC=CCC1	88219937	CSADFFPUWPEVSX-NSHDSACASA-N	274.286	3.037	30	40	CGEB	
N#Cc1c(-c2c[nH]c3ccccc23)c2c([nH]c1=N)CCCC2	408978311	HZTVMXZGETWQJV-UHFFFAOYSA-N	288.354	3.393	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2O)ccc1O	408961750	DSPSZPVOXVMJMU-CHHVJCJISA-N	292.678	3.410	30	40	CGEB	
Cc1noc(C)c1CNc1oc(-c2ccco2)nc1C#N	61997197	VMJZNNWPJNTSSH-UHFFFAOYSA-N	284.275	3.023	30	40	CGEB	
CC/C(C)=N\Nc1nc2ccc(NC(C)=O)cc2s1	72229640	KDUZWKKNDWXUNZ-PXNMLYILSA-N	276.365	3.453	30	40	CGEB	
N#CC[C@@H](Cc1nc2ccccc2o1)C(F)(F)F	575423953	HOWAYMCBBPPUKJ-QMMMGPOBSA-N	254.211	3.462	30	40	CGEB	
N#Cc1cccnc1N1CC2(CC(c3ccccc3)C2)C1	1776000596	AACGGMYPKIKHLZ-UHFFFAOYSA-N	275.355	3.337	30	40	CGEB	
CCOC(=O)/C(O)=C/C(=O)c1c[nH]c2ccc(Cl)cc12	13475024	COOSJQXGLAUFJB-MLPAPPSSSA-N	293.706	3.009	30	40	CGEB	
COc1cccc(/C=C\C(=O)c2ccccc2)c1O	17223665	UIZYRMBJSZYZAK-KHPPLWFESA-N	254.285	3.297	30	40	CGEB	
CC(C)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1	32777894	SJVXCRNMCDBVPF-UHFFFAOYSA-N	291.782	3.023	30	40	CGEB	
CCCCCCCC(=O)Oc1cccc(C(N)=O)c1	102993826	IBGZOBWHEXBCLY-UHFFFAOYSA-N	263.337	3.051	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc2nc(C)c(C)nc2c1	52930546	LMVROAYIAFHTNT-UHFFFAOYSA-N	281.359	3.061	30	40	CGEB	
O=C(C[n+]1ccc2ccccc2c1)c1cccs1	1669534	YECUYYNKGDNOOM-UHFFFAOYSA-N	254.334	3.072	30	40	CGEB	
C=CCn1c([C@H](CCCC)C[C@@H](C)O)n[nH]c1=S	2285341	QMSQBJMZVDKFJC-GHMZBOCLSA-N	269.414	3.171	30	40	CGEB	
O=C(C1=C(O)C(O)=N[C@H]1c1ccccc1)c1cccs1	4103633	YQTDVQYKXWIYJG-LBPRGKRZSA-N	285.324	3.454	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccc(F)cc1	6615263	MMNAYRJWOJEUGN-UHFFFAOYSA-N	285.278	3.260	30	40	CGEB	
CN(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1	1635388	BDLCKVSBCPDQJX-WJDWOHSUSA-N	265.312	3.369	30	40	CGEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/O)c2C)cc1	100213407	ZERMLJLHYKCEFI-LICLKQGHSA-N	286.331	3.079	30	40	CGEB	
COc1ccc(-c2nnc(SCC#N)n2C(C)C)cc1	3587421	CSQYFSSJCLZPTR-UHFFFAOYSA-N	288.376	3.150	30	40	CGEB	
N#Cc1ccc(CSc2nc3ncccc3[nH]2)cc1	13205704	PUQCTXYUVCMJCT-UHFFFAOYSA-N	266.329	3.122	30	40	CGEB	
CCOc1cccc(/C=N/Cc2cccc(OC)c2)c1O	5289406	QSLYOXMOZGXDGP-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
C/C(O)=N/c1nc(SCCCc2ccccc2)n[nH]1	6498753	JJAUBHJBEBPWNB-UHFFFAOYSA-N	276.365	3.138	30	40	CGEB	
C=CCSc1ncc(C=O)n1Cc1ccccc1	8730149	FSSSXHKCIGOTNE-UHFFFAOYSA-N	258.346	3.022	30	40	CGEB	
N#CC1CCN(CCc2cccc(OC(F)(F)F)c2)CC1	97020337	PWKIWNKNHGBYGG-UHFFFAOYSA-N	298.308	3.363	30	40	CGEB	
CCCN1C(=O)/C(=C/c2ccc(C#N)cc2)SC1=S	409338769	AQGFUUQUHROPQO-WQLSENKSSA-N	288.397	3.169	30	40	CGEB	
N#Cc1ccccc1CN1CCC[C@@H]1c1noc(C2CC2)n1	76047541	LSBMHDAZDHLAKX-OAHLLOKOSA-N	294.358	3.156	30	40	CGEB	
N#Cc1ccccc1CNc1ccccc1N1CCCC1=O	40474022	CUTNIHXMCWKSLS-UHFFFAOYSA-N	291.354	3.297	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O	5163007	WBPCAUXVPYFAEE-NVNXTCNLSA-N	297.266	3.220	30	40	CGEB	
COc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)cc1	16957338	SVLZHKVIXNBQKB-SFQUDFHCSA-N	295.338	3.306	30	40	CGEB	
CC(/C=C\c1cccs1)=N\NC(=S)NCC(C)C	17314166	MGJKJESHRIHOIN-WYXRSZQGSA-N	281.450	3.257	30	40	CGEB	
COc1cc(C(=O)/C=C/c2cccnc2)cc(OC)c1OC	13602096	KALPFVZZLNRVHV-VOTSOKGWSA-N	299.326	3.004	30	40	CGEB	
O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccccc1	507327	LVKAALLVKHHHGN-PTNGSMBKSA-N	294.379	3.447	30	40	CGEB	
C[N+](C)=C1OCCC1(c1ccccc1)c1ccccc1	2389343	LFTJLBZHKDXXBN-UHFFFAOYSA-N	266.364	3.064	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)CSc1ccc(F)c(F)c1	58293434	VJZDHTLFHPIJDQ-SNVBAGLBSA-N	298.358	3.065	30	40	CGEB	
Oc1ccc(/C=N/c2cccc3cccnc23)c(O)c1	104955852	RCLGTHAEYIXCGV-VCHYOVAHSA-N	264.284	3.397	30	40	CGEB	
Cc1cccc(C)c1OC(=O)c1ccc(C#N)cc1	6602800	NFWXBPRXWZYETJ-UHFFFAOYSA-N	251.285	3.394	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1	6790464	CJBFFXSFYLFGGU-UHFFFAOYSA-N	262.312	3.299	30	40	CGEB	
N#C[C@@H](NC(=O)C1=Cc2ccccc2OC1)C1CCCCC1	72313194	BYCUAMQSMAJLQL-MRXNPFEDSA-N	296.370	3.051	30	40	CGEB	
CCOc1cc(C)c(C)cc1B1OC(C)(C)C(C)(C)O1	306798414	CHTBOHNIPAEDIM-UHFFFAOYSA-N	276.185	3.001	30	40	CGEB	
C/C(=N/Nc1ccccc1)[C@@H]1Cc2ccccc2C(=O)O1	33480821	XCIQJRYPEUYQCB-JIHKLPAASA-N	280.327	3.256	30	40	CGEB	
Cc1cc(C(=O)CC#N)c(C)n1-c1cccc(F)c1	85396861	VHGRTFLRAWXJCT-UHFFFAOYSA-N	256.280	3.330	30	40	CGEB	
N#Cc1ccnc(NCc2cccc(OC(F)F)c2)c1	330032277	KYDRBUHARUYPPR-UHFFFAOYSA-N	275.258	3.167	30	40	CGEB	
CCOP(=O)(Cc1cc(C#N)oc1C)OCC	2293770	XELAAXHBDSKWFT-UHFFFAOYSA-N	257.226	3.226	30	40	CGEB	
CNCCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C	5761248	WLOBUUJURNEQCL-QGZVFWFLSA-N	290.407	3.121	30	40	CGEB	endogenous,world
CN(C)/C=C\C(=O)/C=C/c1c(F)cccc1Cl	32252426	IBHIVQJKOJIYEH-MUIOLIGRSA-N	253.704	3.137	30	40	CGEB	
N#Cc1ccc(Sc2nccs2)c([N+](=O)[O-])c1	6224411	TZYGMZAGNNQZAG-UHFFFAOYSA-N	263.303	3.074	30	40	CGEB	
C#Cc1cccc(NC(=O)Cc2csc(C(C)C)n2)c1	33242651	ATBXHFVLFLTWNL-UHFFFAOYSA-N	284.384	3.429	30	40	CGEB	
CCCCCCCNC(=O)Cc1ccc(OC)c(OC)c1	2744280	YDEAAJMCMWPBLB-UHFFFAOYSA-N	293.407	3.333	30	40	CGEB	
CCCCCCCCC[C@H]1CO[C@H](NC(=O)OC)O1	2555629	SXUFKOKRMISASY-JSGCOSHPSA-N	273.373	3.182	30	40	CGEB	
CSc1nnc(C(F)F)n1/N=C/c1ccc(C)cc1	2790119	GVMHUXGRUZHUDI-VIZOYTHASA-N	282.319	3.128	30	40	CGEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccco1	4901504	ZGDIYXOCNAPKFU-OAHLLOKOSA-N	297.310	3.077	30	40	CGEB	
N#Cc1ccc(NC(=S)NCc2ccccc2)cc1	6276841	SGFCWTQKCGSCBG-UHFFFAOYSA-N	267.357	3.045	30	40	CGEB	
C#CCOc1cccc(/C=N/NCc2ccc(Cl)cc2)c1	10118898	ZMZFHZWQCIVARM-DEDYPNTBSA-N	298.773	3.476	30	40	CGEB	
O=C1Oc2ccccc2N/C1=C\C(=O)c1ccc(Cl)cc1	100395416	XARBPNLWLGOIKZ-LCYFTJDESA-N	299.713	3.438	30	40	CGEB	
COCc1cccc(C(=O)Nc2sccc2C#N)c1	25910373	ASGRPMIVDFHBSA-UHFFFAOYSA-N	272.329	3.018	30	40	CGEB	
CCCCC[C@@H]1/C(=N/OC(C)=O)CC[C@H]1CC(=O)OC	12653240	UOKKDVAEKABFRY-OWXUFASKSA-N	283.368	3.075	30	40	CGEB	
C=CCSC(=N)N/N=C/c1c(O)ccc2ccccc12	2319460	IXIGRVITDDGCKN-LICLKQGHSA-N	285.372	3.323	30	40	CGEB	
CCCc1noc([C@H](C)N(C)Cc2ccc(C#N)cc2)n1	46530500	RKPUWJSLMGORMQ-LBPRGKRZSA-N	284.363	3.087	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2ccc(C(=O)O)cc2)C1=O	3639213	ZWLUNVYCKDJCQD-JMZICWNOSA-N	259.305	3.070	30	40	CGEB	
N#Cc1ccc(N[C@@H](CCO)c2cccs2)c(F)c1	77236250	VVHIHSAVFBDJFT-ZDUSSCGKSA-N	276.336	3.294	30	40	CGEB	
CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1	211244392	IENICJNDWZRETK-UHFFFAOYSA-N	294.175	3.304	30	40	CGEB	
CCOc1ccc(NC(=O)C2(C)CCCC2)cc1C#N	225787947	IJTFACCBTWZFPE-UHFFFAOYSA-N	272.348	3.476	30	40	CGEB	
N#C[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	3844673	YOCOPKQGXPKDKF-CQSZACIVSA-N	252.273	3.445	30	40	CGEB	biogenic
CN(Cc1ccccc1Cl)C(=O)c1ccc(C#N)cc1	5458629	DDOYGYKNVPWWSC-UHFFFAOYSA-N	284.746	3.484	30	40	CGEB	
CCOc1ccc(CC(=O)Nc2sccc2C#N)cc1	7614902	MPENCIKEQBCXEF-UHFFFAOYSA-N	286.356	3.200	30	40	CGEB	
N#CCSCC(=O)Nc1ccc(Cl)c(Cl)c1	40504967	ZTJONQPFACQPHV-UHFFFAOYSA-N	275.160	3.189	30	40	CGEB	
N#CCSCC(=O)Nc1cccc(Cl)c1Cl	40516083	XUSGCRKDADGOQS-UHFFFAOYSA-N	275.160	3.189	30	40	CGEB	
N#Cc1cccc(NC(=S)NC2CCCCC2)c1	3231856	CWIPFYOBQNVHGN-UHFFFAOYSA-N	259.378	3.177	30	40	CGEB	
Cn1c(N/N=C/c2cccs2)nc2ccccc21	52412229	SPRGDJRZCBVCCU-NTEUORMPSA-N	256.334	3.081	30	40	CGEB	
N#Cc1ccccc1CNc1ccccc1C(=O)NC1CC1	10766413	ZWDJMZUGWWRXSO-UHFFFAOYSA-N	291.354	3.063	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc3ccccc3n2)c1	36395184	HMXPFRFCAFCYSI-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
N#Cc1ccc(COc2cccc(-c3nnco3)c2)cc1	29751288	SBEUESVCZYILHW-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
COCCCNc1oc(-c2ccc(Cl)cc2)nc1C#N	4426361	STAXCLXLNLLZDC-UHFFFAOYSA-N	291.738	3.315	30	40	CGEB	
Cc1ccc(F)cc1NCC(=O)Nc1ccc(C#N)cc1	7787212	PQRJGDXCVLUOEF-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
CC(=O)c1ccccc1NC(=O)C1(C#N)CCCCC1	72029773	MMJDNHQSMGPSGQ-UHFFFAOYSA-N	270.332	3.302	30	40	CGEB	
C#CCC[C@@H](CC)OC(=O)c1ccc(OCC)c(OC)c1	84727820	MYRPXYLRZQWECW-CQSZACIVSA-N	290.359	3.443	30	40	CGEB	
CCCNc1ccc(C#N)cc1NC(=O)c1ccnc(F)c1	75092564	XZOSBKXUXBPOEY-UHFFFAOYSA-N	298.321	3.167	30	40	CGEB	
C=CCOc1ccccc1NC(=O)c1noc2c1CCCC2	72398259	XBPMWEAAAXKTMQ-UHFFFAOYSA-N	298.342	3.371	30	40	CGEB	
CCCSc1nc(N)c(C#N)c(Cc2ccc(C)cc2)n1	223671970	JZKXRRONCNWCCD-UHFFFAOYSA-N	298.415	3.332	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(C(=O)c1ccsc1)C2	96214862	DEJFGJZZRBZAKM-MRXNPFEDSA-N	290.432	3.005	30	40	CGEB	
C=CCO[C@H]1CC2(CCNCC2)c2cc(C)ccc21	96241743	UBMHGFYXPQULSA-INIZCTEOSA-N	257.377	3.264	30	40	CGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(N(C)C)cc1	95632991	KEUBDNBKMRKQIN-YOEHRIQHSA-N	259.393	3.291	30	40	CGEB	
Cc1ccc(F)cc1C#C[C@@](C)(O)c1ccccc1	95632412	DGHSLBAXLIEHEG-QGZVFWFLSA-N	254.304	3.393	30	40	CGEB	
CC[C@@H]1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O	8337240	FFFALUJOOSEHLF-VIFPVBQESA-N	272.732	3.108	30	40	CGEB	
C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21	13151417	ODLUVKIDPKHFKE-OKILXGFUSA-N	295.386	3.302	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	242848	SLMCOWGSIBTSAV-GZTJUZNOSA-N	268.316	3.201	30	40	CGEB	
COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2	493752	VRPOPGBAVTWUJS-UHFFFAOYSA-N	294.354	3.480	30	40	CGEB	
N#CCCCSc1ncnc2c1cnn2-c1ccccc1	4601728	WYQFUFGTLOLFOH-UHFFFAOYSA-N	295.371	3.211	30	40	CGEB	
Cc1sc2nc(SCCCC#N)n(C)c(=O)c2c1C	10025596	FAFJQERMVZUPMZ-UHFFFAOYSA-N	293.417	3.008	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1ccccc1F	100993192	CEOZROPKTKELJX-UHFFFAOYSA-N	294.370	3.241	30	40	CGEB	
Cc1ccoc1C(=O)[C@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	106867754	NVIJAAFZQXYZSO-XDQVBPFNSA-N	285.343	3.306	30	40	CGEB	
N#CCCOCc1ccc(O[C@@H]2CCCCO2)cc1	72233523	JXGMYFCXYQFTCR-OAHLLOKOSA-N	261.321	3.022	30	40	CGEB	
C=CCNCC(=O)Nc1ccc(Oc2ccccc2)cc1	3288268	HPEBGTVTBNMYDM-UHFFFAOYSA-N	282.343	3.193	30	40	CGEB	
CCCc1noc([C@@H](C)N(C)Cc2cccc(C#N)c2)n1	46518901	CNTJQQKCUSFQGW-GFCCVEGCSA-N	284.363	3.087	30	40	CGEB	
CCCCCOc1ccc(/C=N/n2cn[nH]c2=S)cc1	5951354	QZPVVGNODFNZNL-MHWRWJLKSA-N	290.392	3.392	30	40	CGEB	
O=S(=O)(c1ccccc1)[C@@H]1CCCCCC/C1=N\O	5947560	VOXOEDVPFFQKRN-SXWSKBOKSA-N	281.377	3.013	30	40	CGEB	
C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1	12562019	NCVZOCOQNAWJGU-QGOAFFKASA-N	283.400	3.075	30	40	CGEB	
Cc1ccsc1C(=O)OCc1ccccc1C#N	7004982	SOYOBHTWPQHKMH-UHFFFAOYSA-N	257.314	3.285	30	40	CGEB	
C=CCn1c(SCC)nc2c([nH]c3ccccc32)c1=O	5106729	BDHIZXZQAVZRMB-UHFFFAOYSA-N	285.372	3.176	30	40	CGEB	
COc1ccccc1/N=C/c1nc2ccccc2n1C	100701593	SFHKREXUJMVFBY-GZTJUZNOSA-N	265.316	3.333	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2cccnc2Cl)cc1	43769342	TZYRBGOSRXLARY-OVCLIPMQSA-N	261.668	3.394	30	40	CGEB	
Cc1ccccc1[C@@H](OC[C@H]1CO1)c1ccccc1	3389592	HSWANLPNPVOYOV-WBVHZDCISA-N	254.329	3.500	30	40	CGEB	
C(=N\c1ncnc2sccc12)\NOCc1ccccc1	13138617	BHCGDTYDYBZBJK-UHFFFAOYSA-N	284.344	3.073	30	40	CGEB	
COc1ccc(/N=C\c2ccccc2O)cc1OC	5287580	PCPYWEYVUZCFDR-YBEGLDIGSA-N	257.289	3.160	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)s1	5335790	NLTLITCFPUKVJA-AATRIKPKSA-N	299.351	3.284	30	40	CGEB	
Cc1cc2c(C)nc(N/N=C/c3ccc(F)cc3)nc2o1	4844063	RAOKFUAWDIEFSY-CAOOACKPSA-N	284.294	3.425	30	40	CGEB	
Cc1ccn2cc(CNc3ncc(C#N)cc3Cl)nc2c1	69486926	ZELVYCXAPHECTH-UHFFFAOYSA-N	297.749	3.175	30	40	CGEB	
N#Cc1ccc(-c2cccc(CNC(=O)C3CC3)c2)s1	71916056	VRSKIWDZZGVDHY-UHFFFAOYSA-N	282.368	3.313	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCC[C@H]2CCCC[C@H]21	35193916	DUVHOKXICRQEBV-QOKMNYIVSA-N	262.397	3.270	30	40	CGEB	
CC/N=C1\S/C(=C\C=C\c2ccco2)C(=O)N1CC	210152708	XTTQNIYCZOPGFD-SFERQGSYSA-N	276.361	3.148	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCc2ccccn2)c1	225330480	GEMCZURRNYFZMA-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
C[C@@H]1CCc2c(-c3ccccc3)[nH]c(=O)c(C#N)c2C1	95117602	ULGLUNADBQIUAL-LLVKDONJSA-N	264.328	3.038	30	40	CGEB	
N#CCCC1(CCC#N)CCc2ccccc2C1=O	5955500	HKVIHDTVSGQETE-UHFFFAOYSA-N	252.317	3.409	30	40	CGEB	
CN(C)c1ccc(/C=N\N=C\c2ccc(N(C)C)cc2)cc1	13110593	UPHRISURECPMEH-LRVMPXQBSA-N	294.402	3.272	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C\Nc2ccc([N+](=O)[O-])cc2)cc1	17314311	YJCXIVCTVBGMJY-UHFFFAOYSA-N	286.247	3.275	30	40	CGEB	
Cn1c(C#Cc2ccccc2)c(/C=N/O)c2ccccc21	101189817	QRAMJBPYRUXOIB-CPNJWEJPSA-N	274.323	3.386	30	40	CGEB	
CC(=O)C(=NNc1ccc(Oc2ccccc2)cc1)C(C)=O	358195	DEAOJUZYVYXUNN-UHFFFAOYSA-N	296.326	3.425	30	40	CGEB	
COc1cc(C)ccc1C(=O)C[n+]1ccc2ccccc2c1	1598322	YEGSHKJYXBTUHM-UHFFFAOYSA-N	292.358	3.327	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	6962554	QOPWSWAYAVEWTN-MHWRWJLKSA-N	286.287	3.450	30	40	CGEB	
C=CC[C@H](C)[C@]12CCN[C@@H](Cc3ccc(O)cc31)[C@@H]2C	102953789	FFZIDAYPZLTCSZ-LUVWLHFXSA-N	271.404	3.396	30	40	CGEB	
COc1cccc(C2=CCN(c3ccc(C#N)cn3)CC2)c1	58184669	NQLYYCFGUPNPKU-UHFFFAOYSA-N	291.354	3.256	30	40	CGEB	
CCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O	100315035	PJZWAOXJZMWKQG-UHFFFAOYSA-N	277.751	3.296	30	40	CGEB	
CC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O	5824925	BKSZWXPJXOINTH-MFOYZWKCSA-N	294.306	3.271	30	40	CGEB	biogenic
N#CCCn1cnc2scc(-c3ccccc3)c2c1=O	7313349	NMLUTHZZLYJSHF-UHFFFAOYSA-N	281.340	3.039	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N[C@H](C)c1ccncc1	69615268	RZXLCGOADOMLDV-GFCCVEGCSA-N	280.331	3.144	30	40	CGEB	
CN(C)[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2	68564709	KGQZJPZLQQNUMF-BZNIZROVSA-N	263.381	3.108	30	40	CGEB	
CC1CCN(c2c(N)cc(C#N)n2Cc2ccccc2)CC1	225866659	AUJSEDZJOQIGKY-UHFFFAOYSA-N	294.402	3.227	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(C(=O)c1ccccc1C)C2	96214715	RNOJTMHDBXARGS-IBGZPJMESA-N	298.430	3.252	30	40	CGEB	
O=C(C[n+]1ccc2ccccc2c1)c1c(F)cccc1F	2557705	LZUKZOYMURACLF-UHFFFAOYSA-N	284.285	3.288	30	40	CGEB	
C[C@@H]1CCCC[C@H]1NC(=O)/C=C/c1cccc(C#N)c1	31489488	KRMOOIDCBJKBSX-DEHGMPOZSA-N	268.360	3.266	30	40	CGEB	
N#Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc12	51319122	BAZDPLKZUHHLOX-UHFFFAOYSA-N	293.301	3.291	30	40	CGEB	
COC(=O)c1ccc(Oc2cccc(C#N)c2C#N)cc1	482320	TWTJGQZPLDGIGK-UHFFFAOYSA-N	278.267	3.009	30	40	CGEB	
CCCCCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1	1734123	AGHDSRFIICJKTD-GOEBONIOSA-N	262.349	3.424	30	40	CGEB	
N#Cc1cccc(NC(=S)NCCc2ccccc2)c1	3231700	NWVXNANUJFWGFC-UHFFFAOYSA-N	281.384	3.087	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccnc1)C2	100261870	IKRUBPBKVSGHEF-WBMJQRKESA-N	256.349	3.403	30	40	CGEB	
O=C1/C(=C/C2=Cc3ccccc3OC2)Oc2cc(O)ccc21	2131263	QLINXRAKJDXUOL-IUXPMGMMSA-N	292.290	3.327	30	40	CGEB	biogenic
CCCCCCCNC(=O)C(=O)Nc1ccccc1Cl	111501102	JIWUXNTVQCOJFP-UHFFFAOYSA-N	296.798	3.365	30	40	CGEB	
CCCCCCCCOc1ccc(S(N)(=O)=O)cc1	59212183	HJGGSWNOTGUVLF-UHFFFAOYSA-N	285.409	3.073	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C#N)c1)CO2	12871071	IDKVYOYAMKQAGG-RIYZIHGNSA-N	291.306	3.226	30	40	CGEB	
CN(CC#N)C(=O)C1(c2cccc(Cl)c2)CCCC1	60294266	VSGNHRXGIFBQDA-UHFFFAOYSA-N	276.767	3.134	30	40	CGEB	
CC(=O)c1sc(N/N=C/c2ccccc2F)nc1C	4617303	ROTYMORLPKQERZ-VIZOYTHASA-N	277.324	3.239	30	40	CGEB	
C=C(C)COCCNC(=O)Nc1cccc([C@@H](C)OC)c1	84656173	UNAJTTONHKYOKI-CYBMUJFWSA-N	292.379	3.108	30	40	CGEB	
COc1ccc2[nH]c(-c3ccccc3)c(/C=N\N)c2c1	408784917	DGDMKWCUBCNKFB-ZDLGFXPLSA-N	265.316	3.136	30	40	CGEB	
C[C@](O)(CNc1cccc(F)c1C#N)c1ccsc1	77236548	UXEHJPFOSRMHSZ-AWEZNQCLSA-N	276.336	3.078	30	40	CGEB	
Cc1ccc(NC(=O)CNc2oc(C(C)C)nc2C#N)cc1	35681802	TXJZKOWPRDWRQD-UHFFFAOYSA-N	298.346	3.029	30	40	CGEB	
Cc1cc(Cl)ccc1-c1ccc(C(=O)NO)o1	226290152	XLMBNZGXJCFZHP-UHFFFAOYSA-N	251.669	3.027	30	40	CGEB	
Cc1ccc(CN(Cc2ccc(C#N)o2)C(C)C)o1	92146900	SPCIJKFMZRKPQX-UHFFFAOYSA-N	258.321	3.463	30	40	CGEB	
N#Cc1cccc(OCC(F)(F)C(F)(F)C(F)F)c1	95094074	NXPDULZVZPDBAI-UHFFFAOYSA-N	283.171	3.473	30	40	CGEB	
O=C(O[C@@H]1CCC=CCC/C1=N\O)c1ccccc1	90459236	GPAOCFSAKJIUFQ-MRPINGCXSA-N	259.305	3.172	30	40	CGEB	
C=CCN1CCN(Cc2ccc(C)s2)Cc2cccnc21	96060951	KFJKTKJZDJWXBA-UHFFFAOYSA-N	299.443	3.460	30	40	CGEB	
C[C@H](C#N)Sc1nnc(-c2ccc(OC(F)F)cc2)o1	49864133	AGVQWGYESOGHHZ-SSDOTTSWSA-N	297.286	3.342	30	40	CGEB	
CSC(C)(C)CNC(=O)Nc1ccc(CC#N)cc1	96433896	HAQYPQMGHLTARE-UHFFFAOYSA-N	277.393	3.016	30	40	CGEB	
O=C(O)C/C(=C\c1ccccc1)C(=O)c1ccccc1	5278421	MHDNANJMWQQRRP-RVDMUPIBSA-N	266.296	3.428	30	40	CGEB	
C/C(=N\OC(=O)C1CC1)[C@@H]1C[C@@H]1c1ccc(F)cc1	12350419	MCMDYRMZRSWNBZ-IPQBXTHCSA-N	261.296	3.258	30	40	CGEB	
CCCCCCCCc1n[nH]c(S[C@H](C)C(=O)O)n1	17357257	OTTGZMFFWIHQPC-SNVBAGLBSA-N	285.413	3.273	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccc(C2SCCS2)cc1	5584920	MPYOBBUOXTZYQF-SECBINFHSA-N	279.386	3.234	30	40	CGEB	
Cc1ccc(C(=O)CCC(=O)Nc2cccc(C#N)c2)cc1	14112474	RWRWMFJOLMZNCK-UHFFFAOYSA-N	292.338	3.468	30	40	CGEB	
CN(Cc1ccsc1)C(=O)Nc1ccc(C#N)cc1	40067652	DKKCAMKFBLKSDY-UHFFFAOYSA-N	271.345	3.284	30	40	CGEB	
C[C@@H]1CCC[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C1	33175517	XRHPIEUPRPPDRS-LKVBTMTGSA-N	268.360	3.266	30	40	CGEB	
Fc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1	525264	XGDGKLGXGAALNB-MHWRWJLKSA-N	273.336	3.146	30	40	CGEB	
C=CCSc1nnc(NCc2ccco2)s1	12767914	QHFXFUUEFLYKQU-UHFFFAOYSA-N	253.352	3.021	30	40	CGEB	
C[C@H](C#N)CN(C)Cc1ccc(Cl)c2cccnc12	49001416	KPYIOPKZWPPWII-LLVKDONJSA-N	273.767	3.480	30	40	CGEB	
CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O	5149093	MKNWMFNXCVCFLZ-ZSOIEALJSA-N	284.267	3.211	30	40	CGEB	
O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1)OCO2	5955751	ZPMFJDRYWAXBPS-XVNBXDOJSA-N	268.268	3.017	30	40	CGEB	
CC(C)(C)C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2	16973825	YACVKXLBYFTOQP-UHFFFAOYSA-N	283.395	3.004	30	40	CGEB	
CCCNc1ccc(C#N)cc1NC(=O)c1oc(C)nc1C	89960227	YFKVYPCOMUBOJU-UHFFFAOYSA-N	298.346	3.237	30	40	CGEB	
CCOc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1	408586038	AWJWXBKFWJUNTH-GZTJUZNOSA-N	280.331	3.408	30	40	CGEB	
C=C[C@@](C)(CCOC)C(=O)N1CCC2(CCCC2)C1	189133631	VXYAPWCHZJCWHA-HNNXBMFYSA-N	265.397	3.008	30	40	CGEB	
Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1	95483314	UOPYWJIBUUJJDQ-VCHYOVAHSA-N	264.284	3.397	30	40	CGEB	
FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	95681739	PQMAKJUXOOVROI-UHFFFAOYSA-N	299.039	3.210	30	40	CGEB	
O/C(Cn1ccc2ccc(F)cc21)=N\c1nc(C2CC2)n[nH]1	95475161	OBZYCHQPTWJKHM-UHFFFAOYSA-N	299.309	3.064	30	40	CGEB	
C=CCOCc1cncc2c1CCN(Cc1ccc(C)o1)C2	96059279	ZPDUWKFEVPMLHM-UHFFFAOYSA-N	298.386	3.244	30	40	CGEB	
CC[C@@H](CC#N)NCc1cccc(Br)c1	42418921	RIBQMWFOAQOCEF-LBPRGKRZSA-N	267.170	3.231	30	40	CGEB	
N#C[C@@H](c1cccc(F)c1)N1CCO[C@H](c2ccccc2)C1	41194246	KIGQQERKXNIXBX-ROUUACIJSA-N	296.345	3.464	30	40	CGEB	
CCN(C(=O)c1ccc(C#N)cc1)C1CCCCC1	19487649	CQVFKIOUIONOIU-UHFFFAOYSA-N	256.349	3.353	30	40	CGEB	
CCCc1cc(C(=O)OC/C(C)=N/O)c2ccccc2n1	17312048	VYSNNXAYFYKZAR-WOJGMQOQSA-N	286.331	3.194	30	40	CGEB	
COc1ccc(/C(C)=N/NC(=S)Nc2ccccc2)cc1	5621257	QLUFQDPDRQGHNA-LDADJPATSA-N	299.399	3.406	30	40	CGEB	
COc1cccc(/C=N/Nc2ccc(F)cc2F)c1	5162105	LYMLDXGHZLSAAA-RQZCQDPDSA-N	262.259	3.419	30	40	CGEB	
CCOc1cc(C=O)ccc1OCc1cccc(C#N)c1	8068461	NVROEXJLMVZUDW-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
COc1ccc2c(c1)CCC/C2=N/Nc1ccccn1	103386513	MELRWORHURCIJT-SDXDJHTJSA-N	267.332	3.243	30	40	CGEB	
C[N+](C)(C)[C@H](C(=O)Nc1ccccc1)c1ccccc1	1713499	SVBHTQMOQPVDLX-INIZCTEOSA-O	269.368	3.073	30	40	CGEB	
C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccnc1	4866179	SMQNNLJSMZILCX-UFWORHAWSA-N	295.371	3.021	30	40	CGEB	
Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1	6070875	ZLSFBPRUKMWOJM-UHFFFAOYSA-N	276.357	3.209	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1nc2ccccc2[nH]1	12558869	TZQWHXLQYYRHOF-SNVBAGLBSA-N	263.304	3.003	30	40	CGEB	
CCc1nc(C#N)c(NCc2ccccc2Cl)o1	26458873	QVTHUXTVEOTWLW-UHFFFAOYSA-N	261.712	3.374	30	40	CGEB	
CCCCCCCCCCCCNC(=O)[C@@H](C)O	104179299	RXDLDIAVKHIASM-CQSZACIVSA-N	257.418	3.404	30	40	CGEB	
Cc1cc(C)nc([C@@H](C#N)C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n1	110579413	OJFOHVHKHMORLV-XQLPTFJDSA-N	283.375	3.096	30	40	CGEB	
C=CCOC(=O)c1cc(-n2nc(C)cc2C)ccc1Cl	113865653	TYVUWEJBBYURDR-UHFFFAOYSA-N	290.750	3.485	30	40	CGEB	
C[C@H](Nc1ccc(F)cc1)C(=O)Nc1ccccc1C#N	7382785	JPEJHBWLAMRKJJ-NSHDSACASA-N	283.306	3.136	30	40	CGEB	
Cc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2	35686374	WEDAYAWMFZPJFE-FLIBITNWSA-N	269.325	3.275	30	40	CGEB	
C[C@@H](C(=O)O)c1ccc(/C=C2/CCCCC2=O)cc1	34096099	AUZUGWXLBGZUPP-UXEDPAHQSA-N	258.317	3.401	30	40	CGEB	investigational
FC(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	78740269	GGMPBPONEOPDTJ-UHFFFAOYSA-N	282.077	3.397	30	40	CGEB	
Cc1ccc(C(=O)O[C@@H](C)c2ccc(C#N)cc2)cn1	96451150	BECUJXFEXQJTLP-LBPRGKRZSA-N	266.300	3.180	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(N(C)C)cc1	95632988	KEUBDNBKMRKQIN-RHSMWYFYSA-N	259.393	3.291	30	40	CGEB	
C[C@@](O)(C#Cc1cc(F)cc(F)c1)c1ccccc1	95631905	HVORIQVBRHIMSH-MRXNPFEDSA-N	258.267	3.224	30	40	CGEB	
N#CCC(=O)c1cc(Cl)c(Br)cc1F	97446552	NVIYWRCFFQYDBQ-UHFFFAOYSA-N	276.492	3.338	30	40	CGEB	
C/C(=N\O)C(C)(C)N1CCC(c2ccccc2)CC1	5612718	FEMFYXZIQGIFPO-GHRIWEEISA-N	260.381	3.495	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1	5688229	OQRREJLTJIRIFP-LBPRGKRZSA-N	298.317	3.412	30	40	CGEB	
Cc1cc(N2CCC(C#N)(c3ccccc3)CC2)nc(C)n1	1888904320	SQROYJWIWAIYRK-UHFFFAOYSA-N	292.386	3.155	30	40	CGEB	
Cn1cccc1[C@H]1CCCN1Cc1cc(C#N)ccc1F	40040820	QDJOWASGRWWEKV-QGZVFWFLSA-N	283.350	3.373	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2cccs2)nc1	40480139	UOSWZXRTMBGLRG-GFCCVEGCSA-N	255.346	3.356	30	40	CGEB	
COc1ccc(/N=C/c2cc(OC)ccc2O)cc1	500839	OGHYEEAPQJOZCR-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
C=CC[C@@]1(NCCc2ccccc2)C[C@@H](C)N(C)C[C@H]1C	33936049	HOFFNRHAINUGIB-ZHALLVOQSA-N	286.463	3.494	30	40	CGEB	
O=C(c1cc(F)c(F)c(F)c1)C(F)(F)C(F)(F)F	101475372	YNQAQSWBUZZWRX-UHFFFAOYSA-N	278.098	3.484	30	40	CGEB	
CC1=NOC(=O)[C@@H]1/N=N\c1ccc(Br)cc1C	104243219	IZQOBHMMIREQRN-YAWLZAOSSA-N	296.124	3.143	30	40	CGEB	
COc1cccc(CCC(=O)c2cccc(C#N)c2)c1	2516498	KQZZVNGLPVIKQT-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cn1	49151488	OIKRUFHQASOIEU-AATRIKPKSA-N	280.249	3.335	30	40	CGEB	
COc1ccc(CN/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)cc1	3984779	AQWGWMZCVZFNSU-HCIRMPLMSA-N	285.387	3.304	30	40	CGEB	biogenic
COc1cccc(/C=N/Nc2oc(CC(C)C)nc2C#N)c1	6306945	YKHGHNDFZGGBKH-VCHYOVAHSA-N	298.346	3.199	30	40	CGEB	
CC[C@H](C)C(=O)N[C@@H](C#N)c1cccc(Br)c1	69351999	TUVQDIPGFWCODB-CABZTGNLSA-N	295.180	3.176	30	40	CGEB	
N#Cc1c(-c2ccco2)c(-c2ccccc2)c[nH]c1=N	408976662	BNWMWYQFZIGBJT-UHFFFAOYSA-N	261.284	3.293	30	40	CGEB	
CC(C)Cn1cc(NC(=O)Nc2cccc(C#N)c2)cn1	75536853	WXBOMSRUFJAHFS-UHFFFAOYSA-N	283.335	3.055	30	40	CGEB	
O=CCc1ccc(C(F)(F)F)cc1C(F)(F)F	95631410	FEHFHIOMFVCFTG-UHFFFAOYSA-N	256.145	3.466	30	40	CGEB	
C=CCO[C@@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1	96419224	FCKKVTIBYLPUFW-NSHDSACASA-N	279.767	3.036	30	40	CGEB	
COc1ccc(/C=N/N(C)C(=S)c2ccccc2)cc1	3155990	KRWIQAUWOPVUPG-SFQUDFHCSA-N	284.384	3.337	30	40	CGEB	
CN(C)c1ccc(/C=N\N=C/c2ccc(N(C)C)cc2)cc1	13110591	UPHRISURECPMEH-AXPXABNXSA-N	294.402	3.272	30	40	CGEB	
Cc1sc(NC(=O)c2ccc(C#N)cc2F)c(C#N)c1C	14258581	MLCFTHVPHCTILL-UHFFFAOYSA-N	299.330	3.500	30	40	CGEB	
CCOC(=O)[C@H]1S/C(=N\c2ccc(C)c(C)c2)N=C1C	17194855	BCBCFUMDROAYLO-PERWBAPNSA-N	290.388	3.430	30	40	CGEB	
CN(Cc1cccc(F)c1)C(=O)/C=C/c1ccc(C#N)cc1	25052938	ZKACXAZKZPXIMZ-MDZDMXLPSA-N	294.329	3.369	30	40	CGEB	
CC[C@@H](C#N)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	58162625	VGROPYMVRCLFLK-SHQCLWGWSA-N	270.376	3.416	30	40	CGEB	
C[C@@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@H]1c1ccco1	100527692	QDWKJWZJSSEORS-OGRKODTNSA-N	260.293	3.115	30	40	CGEB	
C/C(=C\C(=O)C(F)(F)F)N[C@@H](C)c1ccccc1	6652126	OUOWCFZLVJYNHV-DDXVTDLHSA-N	257.255	3.372	30	40	CGEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1cccs1	8312979	BBBAGNHFCIFKHB-LBPRGKRZSA-N	299.399	3.079	30	40	CGEB	
COc1ccc(C)cc1CC(=O)Oc1ccc(C#N)cc1	17335837	FMQKVVOLASZZOD-UHFFFAOYSA-N	281.311	3.023	30	40	CGEB	
Cc1ccc(C(=O)N(CCC#N)CC2CCC2)cc1C	84177669	AYWSBPFITKVWFT-UHFFFAOYSA-N	270.376	3.459	30	40	CGEB	
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)C2=O	33957294	IRFSYLYJKJQLIR-NOOKZSJPSA-N	299.370	3.258	30	40	CGEB	
CCn1c(N/N=C/c2cccc(O)c2)nc2ccccc21	408692363	KUOFTBLCZUMHDZ-GZTJUZNOSA-N	280.331	3.208	30	40	CGEB	
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1OC	35324044	QZYJJGNSSNKZOP-UHFFFAOYSA-N	299.717	3.163	30	40	CGEB	
C=CCNC(=O)Nc1ccc(Br)cc1C	40526653	OLCZCPAOJNGTKK-UHFFFAOYSA-N	269.142	3.065	30	40	CGEB	
C/C=C/C(=O)OCCC(F)(C(F)(F)F)C(F)(F)F	1083809815	NFASITGBTKVQED-NSCUHMNNSA-N	282.155	3.329	30	40	CGEB	
C#CC[C@@H](OC(=O)c1cnn(C(C)C)c1C)C(C)(C)C	95942831	JNBUZCIDZWCXNL-CQSZACIVSA-N	276.380	3.367	30	40	CGEB	
COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1	148585	VFEDOFAXTWYLOY-UHFFFAOYSA-N	281.315	3.405	30	40	CGEB	
CC(C)=C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\O	16958526	KNKGZAQAWGWHOT-OMCISZLKSA-N	279.180	3.029	30	40	CGEB	
O=C(/C=C/c1ccc(Cl)cc1)c1ccccc(=O)c1O	17140038	JQEWCOHNNUNQRQ-JXMROGBWSA-N	286.714	3.302	30	40	CGEB	
COc1ccc(-c2ccc(/C=N\O)o2)cc1Cl	206276864	FTZBVJJOHQCUTI-AUWJEWJLSA-N	251.669	3.417	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](C)Oc1ccccc1	620316565	DCQQPRJNTWYWBD-SOUVJXGZSA-N	271.360	3.164	30	40	CGEB	
N#Cc1c(C(F)(F)F)ccc(Br)c1O	258838173	VQVOQPWKNBMMGL-UHFFFAOYSA-N	266.016	3.045	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)Cc1ccc(C(F)(F)F)cc1	50518391	NASJCBQQSUBXNM-CYBMUJFWSA-N	284.281	3.056	30	40	CGEB	
N#Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1	1378756	DFZFONMFFWUHJV-UHFFFAOYSA-N	294.339	3.296	30	40	CGEB	
CC(C)Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1	27020504	VWCLAITXRUVTDQ-UHFFFAOYSA-N	299.330	3.086	30	40	CGEB	
O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccco1	59483054	QTZBELAXVJIPKS-WQLSENKSSA-N	273.675	3.278	30	40	CGEB	
C=CC[C@H](C)[C@@H](C)NCCc1cn2ccccc2n1	95419948	ZSWSATUNAVUCDO-UONOGXRCSA-N	257.381	3.067	30	40	CGEB	
COc1cc2[nH]c(-c3ccccn3)c(C#N)c2cc1OC	72370087	DOWOMRAFEROEPZ-UHFFFAOYSA-N	279.299	3.119	30	40	CGEB	
Cc1sc(-n2c(C)cc(C#N)c2C)c(C(=O)O)c1C	223717893	PTERXLAOMNBNOT-UHFFFAOYSA-N	274.345	3.342	30	40	CGEB	
CCCCOc1ccc(/C=C2\C(=O)ON=C2C)cc1OC	96193653	LXZAORCLWBTFMO-LCYFTJDESA-N	289.331	3.190	30	40	CGEB	
Cc1cc(N/C=C\C(=O)c2ccc(Cl)cc2)on1	16284062	WPZHOZSTAQYSML-SREVYHEPSA-N	262.696	3.445	30	40	CGEB	
N#Cc1ccc(OCCCOc2ccc([N+](=O)[O-])cc2)cc1	1748617	SUOUGIIJJSMPBA-UHFFFAOYSA-N	298.298	3.314	30	40	CGEB	
CN(Cc1ccccc1Cl)c1ccc(C#N)cn1	40024811	VUQKHVAMGWEGHK-UHFFFAOYSA-N	257.724	3.243	30	40	CGEB	
C=CCOc1ccccc1C(=O)Nc1cccc(C)n1	30557462	LMBTVBUIRHQHGH-UHFFFAOYSA-N	268.316	3.207	30	40	CGEB	
N#CCc1ccc(N2CCC(=O)[C@@H]3CCCC[C@H]32)cc1	8643147	UPIMGBKFWKXBNP-HZPDHXFCSA-N	268.360	3.091	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2nncc3ccccc23)cc1	4733508	CQEPAPNDTBMXHG-WOJGMQOQSA-N	291.358	3.142	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2cccc(Cl)c2)c1	5679204	SZPLNXRLUWGPBX-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
COc1ccc([C@H](NCC#N)c2ccc(F)cc2)cc1	71892996	JNPWQOZGYXLBIX-MRXNPFEDSA-N	270.307	3.037	30	40	CGEB	
CC(C)COC1CCN(C(=O)C2(C#N)CCCCC2)CC1	98114959	SGYKOPVDLLGZJV-UHFFFAOYSA-N	292.423	3.124	30	40	CGEB	
CCOc1ccc(C(=O)/C=C/c2ccncc2)cc1	408905650	BWQJOUAMMGSUQW-FPYGCLRLSA-N	253.301	3.376	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867257	GBDNKYKWIQKBRL-BETUJISGSA-N	274.412	3.080	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1ccc(C)cc1	223705284	FRFZHRKDQYGGAZ-UHFFFAOYSA-N	268.316	3.037	30	40	CGEB	
N=C(O)CC(O)=Nc1ncc(-c2ccccc2F)s1	330031524	ACTPEOSKPQLSCK-UHFFFAOYSA-N	279.296	3.463	30	40	CGEB	
O=C1C=C/C(=N\c2cccc3c2C(=O)c2ccccc2-3)O1	17322655	BRJBPZLWRIVBOR-NBVRZTHBSA-N	275.263	3.041	30	40	CGEB	
CCc1cc2c(N/N=C/c3ccncc3)ncnc2s1	5470594	CRWSTJLKNVKQPQ-QGMBQPNBSA-N	283.360	3.095	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccccc2OC)c(O)c1	33378697	YSOOAJSZRVJKCW-YFHOEESVSA-N	284.311	3.306	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	2678836	GUDJWVZERFHBAL-CXUHLZMHSA-N	299.286	3.009	30	40	CGEB	
C=C1CCC(NC(=O)Nc2ncc(C)s2)CC1	618256126	DIMPXQQVQPTIBJ-UHFFFAOYSA-N	251.355	3.072	30	40	CGEB	
O=C(/C=C/c1cccc2c1OCO2)c1ccc(F)cc1	40139535	YLKCIJSHVMCCHR-RMKNXTFCSA-N	270.259	3.451	30	40	CGEB	
C[C@](O)(C#Cc1ccccc1)CC#Cc1ccccc1	1410679	SDJHDFCBJRRMRO-LJQANCHMSA-N	260.336	3.231	30	40	CGEB	
CCOc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O	12374245	RRCYLGNDHXOBFX-PXNMLYILSA-N	298.294	3.113	30	40	CGEB	
CC(C)C(=O)Nc1cccc(CNc2ccc(C#N)cn2)c1	24211725	PITDHOMFFBRARG-UHFFFAOYSA-N	294.358	3.160	30	40	CGEB	
O=C1C=C(O)C=C/C1=C/C=C/C=C\c1ccc(O)cc1O	104047048	LCVZGTGLFCSBSA-UVRBICKNSA-N	282.295	3.174	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@](C)(C#N)C(C)C)cc1	11400313	WPDFODQNUZRSFJ-OAHLLOKOSA-N	276.405	3.142	30	40	CGEB	
C=C[C@H](C)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1	97199502	CYPTVFMTIQHFTA-RYUDHWBXSA-N	280.437	3.388	30	40	CGEB	
Cc1cc(C)c(C#N)c(N(C)Cc2ccoc2C)n1	48755793	GKLYODRUFKKPFB-UHFFFAOYSA-N	255.321	3.108	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1	14186142	JFVBWHRMFBHFRH-FNORWQNLSA-N	275.307	3.389	30	40	CGEB	
Cn1c(CNc2cccc(F)c2C#N)nc2ccccc21	7129029	CMSUAQFWCBHLOC-UHFFFAOYSA-N	280.306	3.196	30	40	CGEB	
CC#CCCNC(=O)c1cc(Cl)c(OC)c(Cl)c1	95996798	WBVJDVMQHLHTSH-UHFFFAOYSA-N	286.158	3.145	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1cc2ccccc2s1	42431920	LTHPMQBWYQQKSY-AWEZNQCLSA-N	258.346	3.323	30	40	CGEB	
Cc1nc2cc(C(=O)Nc3cccc(C#N)c3)ccc2n1C	74957555	GCVNFFAAQZBJII-UHFFFAOYSA-N	290.326	3.006	30	40	CGEB	
CC1(C)OB(c2csc(C3CCCC3)n2)OC1(C)C	198089685	UZZRCNRJFIMBRT-UHFFFAOYSA-N	279.214	3.100	30	40	CGEB	
CCn1nccc1CNc1cc(C#N)ccc1OC(C)C	97235412	BTDJMGJVAVJPBJ-UHFFFAOYSA-N	284.363	3.174	30	40	CGEB	
CC(=N\Nc1ccccc1)/C(=N\O)c1ccc([N+](=O)[O-])cc1	255190574	YCLNQBUKWBEOFB-GSMXERBLSA-N	298.302	3.261	30	40	CGEB	
CCCCC[C@@H]1/C(=N\OC(C)=O)CC[C@H]1CC(=O)OC	4023405	UOKKDVAEKABFRY-PDOPJTIDSA-N	283.368	3.075	30	40	CGEB	
O=C1CS/C(=N\c2ccccc2)N1Cc1ccccc1	12630703	OOASYVSFHAGPIX-MSUUIHNZSA-N	282.368	3.450	30	40	CGEB	
C=CCOC(=O)C[C@H](OC(C)=O)[C@@H](CC)CC(C)C	1696921	VMIBHDKIGKKZOB-KBPBESRZSA-N	270.369	3.110	30	40	CGEB	
CCOc1ccc([S@@](=O)Cc2ccc(C#N)cc2)cc1	78987523	KBVFMEMNZXVFFW-HXUWFJFHSA-N	285.368	3.265	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)c1cccc(Cl)c1Cl	54177139	IEBDIZDPUQGREE-QMMMGPOBSA-N	271.147	3.415	30	40	CGEB	
C[C@]1([C@@H]2c3ccccc3C[C@@H]2O[C@@H]2CCCCO2)CO1	4972421	HSEMRVBPQLWFAX-YLFCFFPRSA-N	274.360	3.027	30	40	CGEB	
CCc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2N)cc1	101109674	FFQYJXDZDWONNB-LICLKQGHSA-N	269.304	3.490	30	40	CGEB	
C(=N/NCc1ccccc1)\c1ccc2ncccc2c1	13212999	KXVUUUGQERAIMJ-DEDYPNTBSA-N	261.328	3.359	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccc(Br)o1	9154611	SCTRXKJJBOIKGB-UHFFFAOYSA-N	297.133	3.228	30	40	CGEB	
C/C(=N\O)c1cc2cc(Cl)cc(Cl)c2oc1=O	13943318	JFAQREXOUKYUEI-LHHJGKSTSA-N	272.087	3.298	30	40	CGEB	
O=C1Nc2ccc(Cl)cc2/C1=N\c1ccccc1	13903900	VFXPKKZLSCGOIH-UHFFFAOYSA-N	256.692	3.413	30	40	CGEB	
C[C@H](c1ccccc1)N(C)C(=O)c1ccc(C#N)cc1	7037691	PQUYEDXLQBKMFX-CYBMUJFWSA-N	264.328	3.391	30	40	CGEB	
CNc1nnc(S[C@@H](C#N)Cc2ccc(C)cc2)s1	7103546	SYVRGDAIDMIJOA-LLVKDONJSA-N	290.417	3.115	30	40	CGEB	
COc1ccccc1CN/N=C(\C)c1cccs1	20762058	SZWPHVYGCWKLCJ-LFIBNONCSA-N	260.362	3.271	30	40	CGEB	
CCC[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	38680931	SYWFGYZHYRYOKS-AWEZNQCLSA-N	273.332	3.280	30	40	CGEB	
CCc1ccc(CN(CC#N)Cc2cccnc2)cc1	225569446	JQOQVTUPJLGZQW-UHFFFAOYSA-N	265.360	3.170	30	40	CGEB	
CCCCCCCCCC[C@H](NC(C)=O)C(=O)O	1571001	ZNZSRMPKAXHGNR-ZDUSSCGKSA-N	257.374	3.107	30	40	CGEB	
COc1ccccc1N1C(=O)CS/C1=N/c1ccccc1	15221599	KBMFZNVCKNWTSE-WUKNDPDISA-N	298.367	3.463	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)Nc1ccccc1N(C)CC	78586929	QTNXRFRPLKMDLU-ZDUSSCGKSA-N	288.395	3.156	30	40	CGEB	
CCCCCCCCS[C@H]1CCS(=O)(=O)C1	104387856	FPWDFGMTFVIHRO-LBPRGKRZSA-N	264.456	3.267	30	40	CGEB	
COC(=O)[C@@](C)(/N=C\c1ccccc1)c1ccccc1	104309644	TXWAZSTVJZXZAH-XIDKLXSXSA-N	267.328	3.194	30	40	CGEB	
C=C(C)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O	9154936	OGZBHNOMBPQZGY-GOSISDBHSA-N	294.354	3.183	30	40	CGEB	
CO[C@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N	4568265	HSQRNZAXHVEEGQ-CWRNSKLLSA-N	266.344	3.199	30	40	CGEB	
C/N=C(/NCCCOc1ccc(C)cc1)c1ccco1	69772116	KMTXIGAAXUMUPX-UHFFFAOYSA-N	272.348	3.023	30	40	CGEB	
C=C(C)CNC(=S)Nc1cccc2cnccc12	8687727	XDMZXVDNAGXBPE-UHFFFAOYSA-N	257.362	3.097	30	40	CGEB	
COC[C@@H](NCc1ccc(F)c(C#N)c1)c1ccc(C)o1	97110701	WWIQETCBCIXPAY-OAHLLOKOSA-N	288.322	3.076	30	40	CGEB	
N#C[C@H]1CC[C@H](OC(=O)c2ccc(Br)cc2)C1	89781092	OKJVVLADQGQYAR-CABZTGNLSA-N	294.148	3.298	30	40	CGEB	
C=C(Br)Cc1cccc(OC(C)=O)c1	85650712	WUUJVSDFFJSZNA-UHFFFAOYSA-N	255.111	3.063	30	40	CGEB	
CC(C)c1ncc(N=C(O)c2ncoc2C2CC2)cn1	329074105	PBYBDTCTYPGURU-UHFFFAOYSA-N	272.308	3.102	30	40	CGEB	
Fc1cc(F)c([C@H](OC[C@H]2CO2)C(F)(F)F)cc1F	95096123	UHEHNPACSPNMFB-FWOIEVBISA-N	286.171	3.123	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccc(Cl)c(C)c1	95631671	RARLCAYSENIBGA-LBPRGKRZSA-N	252.741	3.399	30	40	CGEB	
C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC(=O)O2	5015190	NPYGEUJRIYSVGX-SOLBZPMBSA-N	286.371	3.488	30	40	CGEB	
C=C1N2CCC(CC2)[C@]1(OC(=O)CC)c1ccccc1	5063920	UKKZHXCNPLJCHP-QGZVFWFLSA-N	271.360	3.074	30	40	CGEB	
CCOC(=O)c1ccc(/N=C\[C@H]2CCCCC2=O)cc1	16891151	LQSVKENMAXZZIF-GPLLRDDGSA-N	273.332	3.325	30	40	CGEB	
CC1(C)OB(c2ccccc2-c2ccco2)OC1(C)C	169743715	IKVHPKPYKOEGCK-UHFFFAOYSA-N	270.137	3.246	30	40	CGEB	
CCOC(=O)c1cccc(/N=C/c2ccccc2O)c1	100037367	NKZZZSBKNHXNBL-GZTJUZNOSA-N	269.300	3.320	30	40	CGEB	
C=CCOCCCC(=O)N1CCCC[C@H]1c1nccs1	72298589	YEVAWNLEVKFABB-ZDUSSCGKSA-N	294.420	3.180	30	40	CGEB	
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=S	1645587	ATETXYMCLNZPJF-UHFFFAOYSA-N	296.399	3.133	30	40	CGEB	
CCCCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(Cl)cc1	1733599	OOILOJXNDUTCRS-JSGCOSHPSA-N	268.740	3.297	30	40	CGEB	
CC[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]	1733896	OZLLKPBJUXSZOV-BYPYZUCNSA-N	271.132	3.265	30	40	CGEB	
COc1ccccc1NC(=O)/C=C/c1ccc(C#N)cc1	9642115	VSOQIENIOVGYLS-ZHACJKMWSA-N	278.311	3.219	30	40	CGEB	
C=C(Br)CNC(=O)[C@H]1C[C@H]1c1cccc(C)c1	84210690	WSJGWVPAKYNVCJ-STQMWFEESA-N	294.192	3.123	30	40	CGEB	
Cc1ccsc1C(=O)N(C)c1cccc(C#N)c1	49121511	HJFMXAWYYUDFIA-UHFFFAOYSA-N	256.330	3.205	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccccn1	4933443	KZRTWLMCNWJAEY-RQZCQDPDSA-N	289.722	3.269	30	40	CGEB	
N#CCC[C@@H](C#N)Cn1nnc2cc(Cl)c(Cl)cc21	89585400	PNHZDBWSRKZIGG-QMMMGPOBSA-N	294.145	3.182	30	40	CGEB	
N#Cc1ccc(C(=O)c2cncc3ccccc23)cc1	45028891	KMKIDWDINSQCIP-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
CC(C)(C)S[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1	96120039	NQFHXKCIDRFIAN-CQSZACIVSA-N	288.416	3.304	30	40	CGEB	
CCCCCCCNCc1cn(C)nc1C(F)(F)F	256050693	GDXMULFKPXPBPJ-UHFFFAOYSA-N	277.334	3.499	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccccc1Cc1ccccc1	5828983	IIKSOODRIIRCPV-CYBMUJFWSA-N	265.312	3.346	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1cc(Br)ccc1F	40357334	ZQOFLPVJJKAWMK-GFCCVEGCSA-N	299.143	3.010	30	40	CGEB	
CC(=O)N(C)c1ccc(/N=C/c2cccs2)cc1	444024	RBSPNZPZLJMYNM-XNTDXEJSSA-N	258.346	3.481	30	40	CGEB	
CC/N=C(/S)N/N=C(\C)c1ccc(Cl)s1	8801759	RMUZOSQPLOBSMG-WUXMJOGZSA-N	261.803	3.021	30	40	CGEB	
COc1cc2c(cc1/C=N\c1cccc(F)c1)OCO2	106066870	GNGIPHZSSJSMRZ-IUXPMGMMSA-N	273.263	3.314	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2)ccnc1N1CCOCC1	20405318	URCJHNZCDQIUGK-UHFFFAOYSA-N	299.761	3.110	30	40	CGEB	
CCc1sc(C(=O)N(CC)C[C@@H](C)C#N)cc1C	58209357	ASNDTASBEQTLRX-JTQLQIEISA-N	264.394	3.241	30	40	CGEB	
C=CCN(C(=O)CNc1ccc(C#N)cc1)c1ccccc1	11155769	PGQBNBTZXOKIPV-UHFFFAOYSA-N	291.354	3.189	30	40	CGEB	
C/C(=N\Nc1ncnc2sc3c(c12)CCC3)c1ccc[nH]1	46192401	ZJIWZYPOPPYOOI-DJKKODMXSA-N	297.387	3.344	30	40	CGEB	
CCCCC[C@@H]1C[C@@H](CC#CCN(CC)CC)C(=O)O1	4025951	FYWHTUXWLBHVDP-HZPDHXFCSA-N	279.424	3.234	30	40	CGEB	biogenic
CC(C)[C@@](C)(C#N)NC(=O)COc1cccc2ccccc12	6010669	GMEAYJRALBGSHV-GOSISDBHSA-N	296.370	3.273	30	40	CGEB	
CCCCCNc1nc(Cl)c(C#N)c2c1CN(C)CC2	13739114	XKYOHYRANHNWCZ-UHFFFAOYSA-N	292.814	3.197	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1cccs1	4864266	AOFKPIBGMYTJGH-CXUHLZMHSA-N	256.334	3.461	30	40	CGEB	
C=CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1	409074565	MZMQNAOSSOPSOF-GZTJUZNOSA-N	298.302	3.001	30	40	CGEB	
C=CCOc1cccc(N(CC)C(=O)C(F)(F)F)c1	216874477	BUMBCLUZIPHBPS-UHFFFAOYSA-N	273.254	3.167	30	40	CGEB	
Cc1ccc2c(c1C)OC[C@H]2NCc1cccc(C#N)c1	78553832	QSRFYKHWSIRWPT-QGZVFWFLSA-N	278.355	3.398	30	40	CGEB	
N#Cc1ccc(NC[C@@H](O)c2ccco2)c(C(F)(F)F)c1	84429579	NGOKZIFWALQCPY-GFCCVEGCSA-N	296.248	3.316	30	40	CGEB	
N#Cc1ccc(NC(=O)/C=C/c2cccs2)cc1	3273417	ZRXCKJQNGQUPHX-BQYQJAHWSA-N	254.314	3.272	30	40	CGEB	
N#Cc1ccsc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	106521327	PSTYZTRFYCGJLH-NHCYSSNCSA-N	260.362	3.385	30	40	CGEB	
N#Cc1c(-c2cccc(Cl)c2)c2c([nH]c1=O)CCCC2	41460070	IUCAZILPWOYPEW-UHFFFAOYSA-N	284.746	3.446	30	40	CGEB	
O=[N+]([O-])c1cccc(/C(=N/O)Nc2ccccc2Cl)c1	13144198	WLCFCFUIWCXGKJ-UHFFFAOYSA-N	291.694	3.496	30	40	CGEB	
C=CCOc1ccc(CNC[C@@H](O)c2ccccc2)cc1	22075909	SCWQMYJHACSPOT-GOSISDBHSA-N	283.371	3.075	30	40	CGEB	
N#CCCn1cc(CNCc2nccs2)c2ccccc21	69161083	QRSUBUBDNUAWFI-UHFFFAOYSA-N	296.399	3.301	30	40	CGEB	
C#Cc1cccc(OCC(=O)c2ccc(F)cc2)c1	199744088	HIANXBNKSFSFTM-UHFFFAOYSA-N	254.260	3.069	30	40	CGEB	
CN(Cc1cc2ccccc2o1)C(=O)C1(C#N)CCCC1	98016185	RSIPZVIHISFXHQ-UHFFFAOYSA-N	282.343	3.475	30	40	CGEB	
C[C@@H]1CCCC[C@]1(C#N)NC(=O)OCc1ccccc1	96102466	PRIBRELKSQELBO-CZUORRHYSA-N	272.348	3.385	30	40	CGEB	
N#CCSCCCN1CCC[C@H]1C1CCCC1	74982080	MKOCTTAEOWJFRR-AWEZNQCLSA-N	252.427	3.288	30	40	CGEB	
COc1ccc(/N=C\c2ccccc2O)c(OC)c1	5288095	HELFVZKRALAMEA-YBEGLDIGSA-N	257.289	3.160	30	40	CGEB	
C/C(=N/N=C(\C)c1cccc(N)c1)c1cccc(N)c1	13152233	HJVFCULZWSFWSR-UHWBUFEVSA-N	266.348	3.084	30	40	CGEB	
N#Cc1ccc(C(=O)N(Cc2ccsc2)C2CC2)cc1	44446509	YBPTXSCBGYGPKR-UHFFFAOYSA-N	282.368	3.425	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1	12801746	KXPFZKPCFLWHML-UHFFFAOYSA-N	293.351	3.232	30	40	CGEB	
Cc1nc2sccn2c1/C=N/Nc1nc2ccccc2[nH]1	5071916	SMMXUCOECTWDSI-OVCLIPMQSA-N	296.359	3.027	30	40	CGEB	
CC[C@H](Nc1cccc(Oc2ccc(C#N)cc2)c1)C(N)=O	72281426	QSJWAMAQOSLXFC-INIZCTEOSA-N	295.342	3.026	30	40	CGEB	
CCc1cnccc1C(=O)N[C@@H](C#N)c1cccc(Cl)c1	97110835	GVQIDNPARVWAKK-HNNXBMFYSA-N	299.761	3.292	30	40	CGEB	
N#CCSCC(=O)Nc1cc(Cl)ccc1Cl	40090175	HEZJQWYVUYYMLQ-UHFFFAOYSA-N	275.160	3.189	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2ccc(CC)s2)c1	48440917	JNHWYGRUIPSSQA-UHFFFAOYSA-N	291.397	3.093	30	40	CGEB	
N#Cc1cccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1	16400027	ZWYSAIQJHAXTKV-UHFFFAOYSA-N	292.254	3.183	30	40	CGEB	
CN(C)C[C@@H](C(=O)/C=C\c1ccccc1)C(C)(C)C	17175331	ZSIVVWYUUVQESE-SSCKCOOKSA-N	259.393	3.493	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\[C@H]2C=CCCC2)c([N+](=O)[O-])c1	5340178	HAAOMGAVNYUSGJ-ADVUTCEVSA-N	290.279	3.257	30	40	CGEB	
CC(C)(C)c1cc(/C(N)=N/O)cc(C(C)(C)C)c1O	19204031	JRYOPRGSHOUFDG-UHFFFAOYSA-N	264.369	3.082	30	40	CGEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H](CC)CO)c1	3166627	LPJZSPQGUUOWHO-OAHLLOKOSA-N	290.407	3.025	30	40	CGEB	
O=C(/C=C/NCCc1c[nH]c2ccccc12)C(F)(F)Cl	100405093	YIEIJHQOFIBKCS-SOFGYWHQSA-N	298.720	3.214	30	40	CGEB	
C=CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	1578557	LKYGYLCYRUQUNK-UHFFFAOYSA-N	287.318	3.399	30	40	CGEB	
Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1	4859465	VTHKQWFEISPSGN-PTNGSMBKSA-N	281.311	3.258	30	40	CGEB	
CC(C)C(=O)[C@H](C#N)c1ccccc1Br	55333514	UZLXMYOCTGHREB-SNVBAGLBSA-N	266.138	3.281	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)c1occc1-c1ccccc1	58421207	QQMZXLDMCGCXIV-LBPRGKRZSA-N	268.316	3.178	30	40	CGEB	
CC/N=C1\S/C(=C\c2cccs2)C(=O)N1CC	102605992	HIPTXGBQTJTLFA-OCACNAFOSA-N	266.391	3.060	30	40	CGEB	
C#CCOc1ccccc1/C=N/NCc1ccc(Cl)cc1	10118987	UKCWWLAQSSSCEB-DEDYPNTBSA-N	298.773	3.476	30	40	CGEB	
N#Cc1ccccc1OCC(=O)NC1CCCCCCC1	3445492	FVCYOAFIQKMZKU-UHFFFAOYSA-N	286.375	3.166	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2n1C)c1cccs1	408665610	UHAHNTVRPGHFIP-YBEGLDIGSA-N	270.361	3.471	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1cccc(C)c1	49896053	FHJAPRKPONUQOT-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
Cc1csc([C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)n1	6585702	ZOBLFKJMWZWKKU-WBVHZDCISA-N	295.411	3.438	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2cccc([N+](=O)[O-])c2)cc1	5754631	IJQXWUAZYVPMDG-LFIBNONCSA-N	285.303	3.440	30	40	CGEB	
N#CCCCCNC1(c2ccc(F)cc2)CCOCC1	71886828	XWBJUDYKLJNBQA-UHFFFAOYSA-N	276.355	3.115	30	40	CGEB	
CN(CCC#N)C(=O)Nc1cccnc1-c1ccccc1	95974409	XARDVRALJCZDBS-UHFFFAOYSA-N	280.331	3.126	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1Cc1ccccc1	225851966	ONAUUYKOUCQWMK-UHFFFAOYSA-N	253.349	3.333	30	40	CGEB	
O=C1C=CC(=O)[C@@H]2[C@@H](c3ccccc3)c3ccccc3C[C@@H]12	17194405	QNBAWRLRUSCAMO-FFZOFVMBSA-N	288.346	3.315	30	40	CGEB	
C(=N/Nc1cccc2cccnc12)\c1ccc2c(c1)OCO2	5344602	RZEKUVRWKFUTCA-VXLYETTFSA-N	291.310	3.410	30	40	CGEB	
C=CCC1=C(C)[C@H](OC(=O)/C=C/c2ccco2)CC1=O	1596338	MVVLDATUQHZTAB-MVGZEHJDSA-N	272.300	3.070	30	40	CGEB	
Cc1ccc(C)c(C(=O)Nc2cccc(C#N)c2)c1	514750	DPJLQFSDACARPN-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O	9305585	WHLYKCJMMHJUNA-PXNMLYILSA-N	298.269	3.367	30	40	CGEB	
C[C@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1	4184549	DPGGKDIWMDCOAY-XHSDSOJGSA-N	282.448	3.232	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@H]2[C@H]1C2(C)C	104395687	HYNKOXBDDMRJGU-XHDPSFHLSA-N	287.334	3.075	30	40	CGEB	
N#Cc1ccccc1CSc1nnc(-c2cccnc2)o1	10475540	NQZTZZVVBJTHLI-UHFFFAOYSA-N	294.339	3.296	30	40	CGEB	
C[C@]1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl	3289815	DXSSDSVZJUAMGC-GFCCVEGCSA-N	284.142	3.185	30	40	CGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CC=CCC2)s1	10277797	VZXFPRFBIGGVCM-SECBINFHSA-N	281.406	3.111	30	40	CGEB	
C[C@@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1	107999422	MPRYIWPEWKUIQG-MXBGMFSPSA-N	259.305	3.100	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3ccc[nH]3)c2c1C	6507327	UBSRLHWGDSMURB-UBKPWBPPSA-N	271.349	3.082	30	40	CGEB	
N#C[C@@H](NC(=O)c1ccsc1)c1cccc(Cl)c1	69815445	BQTMZHULJCXFSA-GFCCVEGCSA-N	276.748	3.396	30	40	CGEB	
Cc1nn(C)c(C)c1C(=O)/C=C/c1cccc(F)c1F	71886125	UWYDTWJVYSGYHG-BQYQJAHWSA-N	276.286	3.211	30	40	CGEB	
N#Cc1ccc(N2CC[C@H](SC3CCCC3)C2=O)cc1	73866857	HCGLMIUQENMZOB-HNNXBMFYSA-N	286.400	3.339	30	40	CGEB	
COc1cc(C)c(/C=N/c2cccc(C(=O)O)c2)cc1OC	408549158	QCBJCOPUALJSMZ-VCHYOVAHSA-N	299.326	3.461	30	40	CGEB	
C[C@H](C#N)Sc1nnc(CCCc2ccccc2)o1	96430330	VPGCHRPHTDTWBG-LLVKDONJSA-N	273.361	3.249	30	40	CGEB	
N#CCCCOc1cc(Br)cc(F)c1F	95734050	UCDLTSFRISVQIZ-UHFFFAOYSA-N	276.080	3.410	30	40	CGEB	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12	263638400	UPNVKIZABMRHNR-ARFHVFGLSA-N	290.359	3.092	30	40	CGEB	biogenic,in-vitro
C[C@@]1(C#N)CCCN(C(=O)Cc2ccc3c(c2)CCCC3)C1	96010276	QWHHZIGHOPNYIE-IBGZPJMESA-N	296.414	3.260	30	40	CGEB	
COC(=O)c1ccccc1/C=C1\Cc2ccccc2C1=O	1646185	LTOWHIPDSPGRMQ-SDNWHVSQSA-N	278.307	3.296	30	40	CGEB	
N#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1	8063141	JDDDVZTVNIJROU-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
Cc1cc(O)c2c(c1)O/C(=C\c1ccc(F)cc1)C2=O	11865212	IJHNSNKIFMQUNR-ZSOIEALJSA-N	270.259	3.456	30	40	CGEB	biogenic
N#Cc1ccc(C(=O)O)nc1/C=C/c1cccc(Cl)c1	31732969	YHZCKUDZLMJERT-GQCTYLIASA-N	284.702	3.475	30	40	CGEB	
O=C(Sc1ccccc1)[C@@H]1O[C@H]1c1ccccc1	1762170	QUONRMYWNSQNNX-UONOGXRCSA-N	256.326	3.445	30	40	CGEB	
Cc1cc2ncn(C[C@@H](C#N)CCC#N)c2cc1C	24097764	HYAPWNJLQXRFOQ-CYBMUJFWSA-N	252.321	3.097	30	40	CGEB	
Cc1cc(SCc2cccc(C#N)c2)nc(C)n1	24568069	RZZRTLRZPOVIPO-UHFFFAOYSA-N	255.346	3.257	30	40	CGEB	
CCOC(=O)c1ccc(/N=C/[C@@H]2CCCCC2=O)cc1	100336547	LQSVKENMAXZZIF-HNEYUBDGSA-N	273.332	3.325	30	40	CGEB	
C=CCOc1ccc(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100439433	GITRVMYJITUSII-XPKDYRNWSA-N	271.360	3.170	30	40	CGEB	
Cc1ccc(C)n1C1CCN(c2ccc(C#N)cn2)CC1	58208744	XQVKHKFPBYJYBZ-UHFFFAOYSA-N	280.375	3.213	30	40	CGEB	
C=CCNC(=O)Cc1sc(C)nc1-c1cccs1	15840039	GUFVWXSBBNRNBV-UHFFFAOYSA-N	278.402	3.025	30	40	CGEB	
COc1ccccc1C[C@H]1CCCN1C[C@@H](C#N)CCC#N	110588711	UUUOJHWMNGLGBZ-NVXWUHKLSA-N	297.402	3.146	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc2nc(C)sc2c1	409188559	DELBUJPYVYCXMJ-UHFFFAOYSA-N	272.373	3.419	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccccc2)cc1	216807337	JBPJQIRMOAXOFX-UHFFFAOYSA-N	266.296	3.056	30	40	CGEB	
C[C@H](C(=O)O)c1ccc(/C=C2/CCCCC2=O)cc1	34096097	AUZUGWXLBGZUPP-HKLRHMNMSA-N	258.317	3.401	30	40	CGEB	investigational
C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(N)C#N	73335329	HUSDDKCTLLCYKF-FDPIWHGQSA-N	291.398	3.319	30	40	CGEB	
C[C@@H](c1cccs1)[S@](=O)CCC(C)(C)C#N	195567951	LNUNKNWPFQITPZ-MGPLVRAMSA-N	255.408	3.498	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1	225886021	GSJNAVQCXYLHCZ-UHFFFAOYSA-N	299.374	3.388	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(O)c1	16186301	HESRPAIRQJNDQS-MHWRWJLKSA-N	285.303	3.117	30	40	CGEB	
C[C@H]1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1	19832454	PSFJIBBWNHSNIN-NSHDSACASA-N	263.344	3.327	30	40	CGEB	
O=C(O)C(CCS)(c1ccccc1)c1ccccc1	4775688	ZWILEONEUTXNPU-UHFFFAOYSA-N	272.369	3.377	30	40	CGEB	
Cc1ccccc1NC1CCN(c2ccc(C#N)cn2)CC1	50955443	HCUNDDZBNLMNOE-UHFFFAOYSA-N	292.386	3.343	30	40	CGEB	
COc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	37225	HISVUQTYPRDQAQ-UHFFFAOYSA-N	266.300	3.014	30	40	CGEB	biogenic
C#CC(C)(C)NC(=O)c1cccnc1Oc1ccccc1	150705	FKTYHSVRQHTNGE-UHFFFAOYSA-N	280.327	3.016	30	40	CGEB	
C[C@H]1CCCCN1C(=O)[C@]12CC[C@](C)(/C(=N/O)C1)C2(C)C	8623022	SJHUAJBYDXCEGC-LFTAAVPDSA-N	292.423	3.434	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)C2CC2)c1	12927679	HXRTWIMOENXCBS-KRWDZBQOSA-N	276.339	3.439	30	40	CGEB	
C#Cc1cccc(NC(=O)CCC(=O)c2ccccc2)c1	12983411	LQKPXBYKVRKRJG-UHFFFAOYSA-N	277.323	3.270	30	40	CGEB	
C/C(=N\NC(=S)NCc1ccccc1)c1cccs1	5020022	IBHLZSUIUYTRFR-LFIBNONCSA-N	289.429	3.136	30	40	CGEB	
O=C1O[C@H](c2ccccc2F)C(C(=O)c2ccccc2)=C1O	5819177	HSWSLSGEYOHHNO-MRXNPFEDSA-N	298.269	3.119	30	40	CGEB	
CCNC(=NCc1ccnc(SC(C)(C)C)c1)NCC	195552717	WEBIHIWNMISCMD-UHFFFAOYSA-N	294.468	3.047	30	40	CGEB	
CC(C)(C)OC(=O)N[C@H](C#N)CCc1ccccc1	96295481	BKTNXDYYQUPGJW-ZDUSSCGKSA-N	260.337	3.036	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C=C[C@@H](C3)[C@H]21	253371223	ANBLQHJFKCGVBK-UQOGGWKOSA-N	256.389	3.245	30	40	CGEB	
N#CCc1ccc(NC(=O)c2cc(F)ccc2F)cc1	15029648	JCAUROGZTSBJKJ-UHFFFAOYSA-N	272.254	3.283	30	40	CGEB	
N/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1	35730059	JNWVTGJZPSXEKW-ZHZULCJRSA-N	284.750	3.122	30	40	CGEB	
O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)C(F)F	1565660589	VZOUEHHEJUSUJT-UHFFFAOYSA-N	292.097	3.018	30	40	CGEB	
COC(=O)[C@@H](N[C@H](C)c1ccc(C)o1)c1cccc(C#N)c1	97111238	ZHWPGHDNSBKGTH-WBMJQRKESA-N	298.342	3.025	30	40	CGEB	
C=CCCC(=O)NC[C@@H](O)c1ccc(-c2cccs2)o1	1775967443	RNVJHUHKVAWSES-LLVKDONJSA-N	291.372	3.124	30	40	CGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2cccc(C)c2)N=C1C	12625493	MHHYQDDZQKOBDI-XDJHFCHBSA-N	285.347	3.075	30	40	CGEB	
N#Cc1cccnc1N1CCC(Cc2ccccc2)CC1	19797685	DPJJDYCQCGQPNL-UHFFFAOYSA-N	277.371	3.412	30	40	CGEB	
N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1	2623253	GDEQYZSMFVWLKF-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
Cc1oc(/N=C/c2ccc([N+](=O)[O-])s2)c(C#N)c1C	100251812	OBUWBYUCPDRDGT-MKMNVTDBSA-N	275.289	3.488	30	40	CGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2ccc(C)cc2)N=C1C	100843696	BCELJRQHVVAWCZ-XDJHFCHBSA-N	285.347	3.075	30	40	CGEB	
Cc1sccc1/C=N/Nc1cccc([N+](=O)[O-])c1	4855209	ZKNGMDVPRRDMMV-MDWZMJQESA-N	261.306	3.411	30	40	CGEB	
CC1=NOC(=O)[C@@H]1/N=N/c1ccc(Br)cc1C	104243223	IZQOBHMMIREQRN-WBNXYMAISA-N	296.124	3.143	30	40	CGEB	
COC1=CC(=O)C(O)=C/C1=C/C=C/c1ccccc1	104191407	LUZUAYAKZLCOCQ-GKPGWJKISA-N	254.285	3.181	30	40	CGEB	
COc1ccc(CCC(=O)c2cccc(C#N)c2)cc1	2516548	RUEMHWSGWSJRLC-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
N#Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1	5108924	FKLWDKQJBRXETR-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
Cc1cc(Cl)ccc1NCC(=O)N[C@](C)(C#N)C(C)C	15290359	TWKLWWUUTGTIBN-OAHLLOKOSA-N	293.798	3.115	30	40	CGEB	
CCCCCCCCSc1nnc(C)c(O)n1	97957225	UBFHBTUCSJCBPZ-UHFFFAOYSA-N	255.387	3.338	30	40	CGEB	
CC(C)(C)CN(CCC#N)C(=O)[C@@]1(C)CC1(Cl)Cl	71911025	CLRXFMGPSBROBJ-GFCCVEGCSA-N	291.222	3.359	30	40	CGEB	
COc1cccc(-c2nc(C#N)c(N3CCC[C@@H](C)C3)o2)c1	96346368	HMHMYXHRFKSGRF-GFCCVEGCSA-N	297.358	3.458	30	40	CGEB	
C[C@H](Nc1ncccc1C#N)c1cccc(-n2cccn2)c1	96444377	XZQQHKCOAKPZGU-ZDUSSCGKSA-N	289.342	3.312	30	40	CGEB	
CC1(C)OB(C2=CCC3(CCOCC3)C2)OC1(C)C	953001895	XOGFEOJDFKSGJJ-UHFFFAOYSA-N	264.174	3.135	30	40	CGEB	
C/C(=C/CO[C@@H]1CCCCO1)CC[C@H]1OC1(C)C	5022818	FMBZWMIOKDYASM-ISESHHHUSA-N	254.370	3.434	30	40	CGEB	
CCOc1ccccc1NC(=O)c1ccc(C#N)cc1	3472768	XUUHSFNFAIOERM-UHFFFAOYSA-N	266.300	3.209	30	40	CGEB	
CN(Cc1cccc(C#N)c1)Cc1cccc(C#N)c1	32825402	XOLRNKUGQPIIPG-UHFFFAOYSA-N	261.328	3.062	30	40	CGEB	
CC1(C)CC(=O)C(=CNCc2cccc(Cl)c2)C(=O)C1	103338059	OTSZSSPSDVEBKA-UHFFFAOYSA-N	291.778	3.272	30	40	CGEB	
CC/C(=N/Nc1nc(C)cc(C)n1)c1ccccc1	4878367	VPIAIWAOHAFRHY-JXAWBTAJSA-N	254.337	3.320	30	40	CGEB	
CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	12543530	XWVDODMZYGXNEU-SXGWCWSVSA-N	281.311	3.074	30	40	CGEB	biogenic
CCOC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	3261778	GDCWEMJYJAYGAB-MRVPVSSYSA-N	264.350	3.313	30	40	CGEB	
O=C1/C(=N\Nc2ccccc2)Sc2ccccc21	100928735	NOPWGTLQKBYWOI-JQIJEIRASA-N	254.314	3.401	30	40	CGEB	
O=C1C=Cc2ccccc2/C1=N/Nc1ccc(F)cc1	100209951	JVWFIVNMRIMUDD-MNDPQUGUSA-N	266.275	3.238	30	40	CGEB	
CCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)CC1=O	6015857	ADROTXMTJZLVCV-UHFFFAOYSA-N	286.375	3.303	30	40	CGEB	
Cc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)s1	4660103	KLFDDQQBCIMRPM-CXUHLZMHSA-N	295.371	3.355	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cccc3cnccc23)c1	7655186	QHARUYJARHWRLN-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
N#CCN(C(=O)Cc1ccc(F)cc1F)c1ccccc1	95410115	JXQYMRSIBMWUJR-UHFFFAOYSA-N	286.281	3.064	30	40	CGEB	
N#CCC[C@H](C#N)Cn1nnc2cc(Cl)c(Cl)cc21	89585403	PNHZDBWSRKZIGG-MRVPVSSYSA-N	294.145	3.182	30	40	CGEB	
CCc1cc(Br)cc(CC)c1NC(=O)CC#N	226098392	ATWSWUJBRJQPPK-UHFFFAOYSA-N	295.180	3.426	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1cccnc1	225306365	DFKFYQKNJNTEIA-UHFFFAOYSA-N	276.137	3.069	30	40	CGEB	
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1	13762607	CTABHCUZJBWUKN-UHFFFAOYSA-N	289.730	3.466	30	40	CGEB	
C/C(=N\N=C\c1ccccc1O)c1ccc([N+](=O)[O-])cc1	4579642	BBQNJQAYNQEVQE-OTYYAQKOSA-N	283.287	3.144	30	40	CGEB	
CC(=O)[C@@](C#N)(CC(=O)c1ccccc1)c1ccccc1	3844666	WWIOXPLCYMZSCX-SFHVURJKSA-N	277.323	3.310	30	40	CGEB	biogenic
O=S(=O)(/N=C(\O)c1ccccc1)c1ccc(Cl)cc1	242291	BUVKGFNBMCHZJN-UHFFFAOYSA-N	295.747	3.034	30	40	CGEB	
CCCCCCCCCCCC(=O)O[C@H](C)C(N)=O	100302522	MOJVARKWORDDRC-CYBMUJFWSA-N	271.401	3.324	30	40	CGEB	
COc1ccc(C)cc1[C@@H](C)Nc1ccc(C#N)cn1	48399108	BZSDKXULWXZTSK-GFCCVEGCSA-N	267.332	3.443	30	40	CGEB	
N#CCOc1ccc2c(=O)c(-c3ccccc3)coc2c1	2405925	IDYIWGKZODLGAF-UHFFFAOYSA-N	277.279	3.362	30	40	CGEB	biogenic
CN(/N=C/c1c[nH]c2ccccc12)c1ccccn1	18192076	ZFHHLQUWKOVOTQ-WOJGMQOQSA-N	250.305	3.033	30	40	CGEB	
O=C(O)CO/N=C/c1c2ccccc2cc2ccccc12	33662531	JWNOUEKJFGTGHW-VCHYOVAHSA-N	279.295	3.428	30	40	CGEB	
CCCCSc1nc(N)c(C#N)c(Cc2ccccc2)n1	223663813	JWSFDTKSGONVTR-UHFFFAOYSA-N	298.415	3.413	30	40	CGEB	
C=C(C)CN(CC)C(=O)CN(C)Cc1ccccc1Cl	48368011	ZCBUJHJNPHPTPH-UHFFFAOYSA-N	294.826	3.196	30	40	CGEB	
COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)C2CC2)cc1	12350456	DXYXCZMVQSUPJD-HGHQNMJOSA-N	273.332	3.128	30	40	CGEB	
Cc1cc(SCCOc2ccccc2C#N)nc(C)n1	58151479	UUSQRHBAZWDBDO-UHFFFAOYSA-N	285.372	3.136	30	40	CGEB	
CC(=O)c1ccc(C(=O)Nc2sccc2C#N)s1	58162748	VPMPJCBPYUCGBD-UHFFFAOYSA-N	276.342	3.136	30	40	CGEB	
N#CCN(C(=O)c1cc2ccccc2s1)C1CC1	58279195	WVOPYDIJULQHDY-UHFFFAOYSA-N	256.330	3.029	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(NCc2ccc(F)cc2)s1	8944825	JBXWARZKGYUKOH-QMMMGPOBSA-N	294.380	3.293	30	40	CGEB	
N#CCN(C(=O)CCCc1c[nH]c2ccccc12)C1CC1	48300745	MMXHJAHUNXPAMI-UHFFFAOYSA-N	281.359	3.005	30	40	CGEB	
C=C(C)CN1N=C(c2ccccc2)[C@@H]2C=CC=C[C@@H]2C1=O	4105645	DAEXFLUIBBFCFF-CVEARBPZSA-N	278.355	3.167	30	40	CGEB	
CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1	5173700	NEWRHJWDQQDMSN-BJMVGYQFSA-N	283.327	3.060	30	40	CGEB	
CCNc1nc(S[C@@H](C)C#N)nc2ccccc12	9390176	IBPMLICUHGPOOW-VIFPVBQESA-N	258.350	3.066	30	40	CGEB	
CCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)c(C#N)c1	225796802	TZXFWFODYUGCSZ-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
C[C@@]12CCCC(=O)[C@@H]1CC/C(=C\c1ccco1)C2=O	5103754	GOUKRNDHUMHFTR-GCDKBMORSA-N	258.317	3.401	30	40	CGEB	
NC(=S)N/N=C/c1cc2ccccc2c2ccccc12	1697930	LPJVCLBJYWWUQL-VCHYOVAHSA-N	279.368	3.160	30	40	CGEB	
C=CCNC(=O)c1oc2ccc(CCC(C)=O)cc2c1C	32999826	WPPUXTCEXQWNGP-UHFFFAOYSA-N	285.343	3.179	30	40	CGEB	
C/C(=N/c1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O	103044661	AVJUVEFYKAOWKG-MFVBVHDHSA-N	272.348	3.136	30	40	CGEB	
C=CCNC(=S)NN=C1c2ccccc2-c2ccccc21	3264990	XBLIWNABCACVRL-UHFFFAOYSA-N	293.395	3.070	30	40	CGEB	
Cn1ncc2c1CC/C(=C\C=C\c1ccccc1)C2=O	58232547	AGXPDSBCUHBSBH-KBEUXKDCSA-N	264.328	3.189	30	40	CGEB	
C=C(Cl)CSc1nncn1-c1cccc(OC)c1	36397881	AMNLHLPYTKNBBD-UHFFFAOYSA-N	281.768	3.121	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2ccc(C(=O)O)cc2)C1=O	3639221	ZWLUNVYCKDJCQD-WJEYQPDNSA-N	259.305	3.070	30	40	CGEB	
Cc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)c(C)c1	4179433	MKOGZGCRFXSCFG-UHFFFAOYSA-O	291.374	3.383	30	40	CGEB	
CCOC(=O)/C(C)=N/Nc1cc(Cl)cc(Cl)c1	96300462	DYHLGDFFRYBLBD-VGOFMYFVSA-N	275.135	3.344	30	40	CGEB	in-vitro
CN(C)/N=C/C=C1/CCC/C(=C/c2cccs2)C1=O	89310341	LITBGXNPIKNKFL-ILFIZGCPSA-N	274.389	3.358	30	40	CGEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224667101	PMPXAZWOVOQLCD-UHFFFAOYSA-N	291.347	3.207	30	40	CGEB	
N#Cc1c(F)cccc1NCCNc1nc2ccccc2o1	52312648	AYRMEWZZVRXMJT-UHFFFAOYSA-N	296.305	3.363	30	40	CGEB	
N#Cc1cccnc1N[C@@H]1CCCOc2ccc(F)cc21	53583132	UCMVXZURWBXSLM-CQSZACIVSA-N	283.306	3.418	30	40	CGEB	
N#Cc1ccc(F)c(CN2CCN(c3ccccc3)CC2)c1	53944013	FQYAIBGINDCGJD-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
C=CCN1C(=O)[C@]2(Nc3ccccc3CO2)c2ccccc21	10157827	ADJUVVRMDCHSPW-SFHVURJKSA-N	292.338	3.014	30	40	CGEB	
Cc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1	1921455	PVUJIYKVVXWKFX-CIOYMBLNSA-N	289.338	3.252	30	40	CGEB	
CCNc1c(/N=C(\O)C2CC2)c(=O)oc2ccccc12	28048995	BWYUXWZZOJKJDQ-UHFFFAOYSA-N	272.304	3.223	30	40	CGEB	
Clc1cnc(N/N=C/c2ccc[nH]2)c(Cl)c1	4132090	XWALYWGPDXGALF-GIDUJCDVSA-N	255.108	3.163	30	40	CGEB	
C[C@H](c1ccc(F)c(F)c1)N(C)c1ccc(C#N)cn1	74271409	JUSFHMCEKVKUNW-SNVBAGLBSA-N	273.286	3.429	30	40	CGEB	
CCC[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	38680927	SYWFGYZHYRYOKS-CQSZACIVSA-N	273.332	3.280	30	40	CGEB	
CC(C)Cc1nn(Cc2ccccc2Cl)c(N)c1C#N	225839217	XOMCRMYQLBJYHG-UHFFFAOYSA-N	288.782	3.237	30	40	CGEB	
CCOc1cccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)c1	41484050	HVZGYERQNUUNSZ-UHFFFAOYSA-N	294.354	3.191	30	40	CGEB	
C[C@@H](NCCCC#N)c1nc(-c2ccc(Cl)cc2)no1	97085782	NKTIKECCHNZYFF-SNVBAGLBSA-N	290.754	3.344	30	40	CGEB	
COc1ccc(/N=C\c2ccc([N+](=O)[O-])cc2)cc1	18100162	PCMMEMLVVTUFTM-GDNBJRDFSA-N	256.261	3.354	30	40	CGEB	
C=CCSc1nc2cc(F)ccc2c(=O)n1C1CC1	1775968280	WVCPNTMNBXVYML-UHFFFAOYSA-N	276.336	3.149	30	40	CGEB	
CC[C@@]1(C)Oc2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2O1	97104376	HMOFEVULXKXQOA-INIZCTEOSA-N	297.314	3.036	30	40	CGEB	
N#CC1C[C@@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1	100006748	ZAGQLJCLLMBJEN-GJZGRUSLSA-N	270.332	3.090	30	40	CGEB	
COc1ccc(C)cc1[C@H](C)Nc1ccc(C#N)cn1	48399110	BZSDKXULWXZTSK-LBPRGKRZSA-N	267.332	3.443	30	40	CGEB	
Cc1ccccc1/N=C\c1cn(CC(N)=O)c2ccccc12	409386021	QCWWQNHHLRJKMP-JMIUGGIZSA-N	291.354	3.186	30	40	CGEB	
Cc1ccc2nc(COc3ccccc3C#N)cn2c1	8136223	YXXPEONSXGKFTF-UHFFFAOYSA-N	263.300	3.093	30	40	CGEB	
C[C@@H]1OCC[C@H]1SCc1cc(F)ccc1C#N	95974146	HSOZSRLWPYMRRO-TVQRCGJNSA-N	251.326	3.108	30	40	CGEB	
COc1ccc(/N=C\c2cccn2-c2ccc(O)cc2)cn1	409021822	AGPSIRTXQPCANB-PDGQHHTCSA-N	293.326	3.337	30	40	CGEB	
CC1(C)c2c(c3ccccc3c3oc(N)c(C#N)c23)O[C@@H]1O	44787396	DZHLQMYTQLUHES-INIZCTEOSA-N	294.310	3.028	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2cc(Cl)ccc21	46085193	SMXGMIXDXXVYSC-QINSGFPZSA-N	266.728	3.055	30	40	CGEB	
C=CCc1cc(C(=O)N2CCCCCC2)ccc1OC	14396237	BAAWAZAAMVQJMA-UHFFFAOYSA-N	273.376	3.440	30	40	CGEB	
c1ccc(/N=C2/c3ccccc3C3=NCCCN32)cc1	17196034	NJSKMDFEJOPUFY-ZPHPHTNESA-N	261.328	3.231	30	40	CGEB	
N#Cc1ccc(CSc2nncn2Cc2ccco2)cc1	40024971	YLRPBPAJVCXPNK-UHFFFAOYSA-N	296.355	3.083	30	40	CGEB	
C[C@@H](Cc1nnc(SCC#N)o1)c1ccccc1	40457015	LKXBBXRNKRTFIC-JTQLQIEISA-N	259.334	3.031	30	40	CGEB	
Cc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)c(C)c1	100642440	QPJSCGCYCXVKPC-UVTDQMKNSA-N	293.322	3.401	30	40	CGEB	biogenic,in-vitro
C(=N/c1nc2ccccc2[nH]1)\c1ccc2c(c1)OCO2	436965	HWTSYPUNMDONSX-LZYBPNLTSA-N	265.272	3.042	30	40	CGEB	
O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1	12505197	RNXDQPRNNRNWSG-WJDWOHSUSA-N	257.318	3.045	30	40	CGEB	
Cc1ccc(-c2ccc(C#N)s2)cc1NCC(=O)N(C)C	58140701	KWOYVVGAHHYEJH-UHFFFAOYSA-N	299.399	3.095	30	40	CGEB	
COc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1OC	12661886	XSZZOLIEPGNURI-PXNMLYILSA-N	298.294	3.026	30	40	CGEB	biogenic
C1=C(/C=N/Nc2nc3ccccc3[nH]2)COc2ccccc21	9290803	ISIORDAWASXCTO-VCHYOVAHSA-N	290.326	3.437	30	40	CGEB	
C=CCn1cnnc1SCc1nc2ccccc2nc1C	9366471	DGWIBNZCVSTIBA-UHFFFAOYSA-N	297.387	3.008	30	40	CGEB	
C[C@@H](Nc1snc(Cl)c1C#N)c1ccccn1	68658962	PWYQLOYBOWAKIK-SSDOTTSWSA-N	264.741	3.236	30	40	CGEB	
N#Cc1c(-c2ccco2)cc(-c2ccccc2)[nH]c1=O	8653401	UWZPYKADXQTBEN-UHFFFAOYSA-N	262.268	3.174	30	40	CGEB	
N#Cc1c(Cn2ccnc2-c2ccccn2)cn2ccccc12	89884672	OVVZICRNHWKYBD-UHFFFAOYSA-N	299.337	3.118	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1cc(-c2ccco2)on1	49026013	LRWXNPFUMMGNIZ-UHFFFAOYSA-N	285.284	3.120	30	40	CGEB	
CSC(=NC#N)SCSc1nc(C)cc(C)n1	256010678	XFILWIUYFBQEOA-UHFFFAOYSA-N	284.435	3.076	30	40	CGEB	
COc1ccc(N=Cc2ccc([N+](=O)[O-])cc2)cc1	253618237	PCMMEMLVVTUFTM-UHFFFAOYSA-N	256.261	3.354	30	40	CGEB	
C[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1C#N	863108	BVNHBUZQCJSKDK-AYJWMTRPSA-N	290.366	3.319	30	40	CGEB	
Cn1ccnc1/C=N/Nc1cc(Cl)ccc1Cl	5907228	IDLHJMGCOMEMNC-VIZOYTHASA-N	269.135	3.173	30	40	CGEB	
Oc1ccccc1/C=N/N=C/c1ccc(Cl)cc1	2379681	WXMYWHXZNBHAMA-CZCYGEDCSA-N	258.708	3.499	30	40	CGEB	
Cc1ccsc1C(=O)OCc1ccc(C#N)cc1	3259166	NRMBIEJQKGNXMW-UHFFFAOYSA-N	257.314	3.285	30	40	CGEB	
C(=N\[C@H]1CCCC[C@H]1/N=C\c1ccc[nH]1)\c1ccc[nH]1	104227915	WTLWSXYTKRRXRH-OUVOLBCRSA-N	268.364	3.192	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C	3485785	MKZQPAOJNJDZOB-QMMMGPOBSA-N	278.768	3.140	30	40	CGEB	
CSCc1c(C(=O)O[C@@H](C)C#N)oc2ccccc12	7814550	JBOWWUZCIBYMJS-VIFPVBQESA-N	275.329	3.365	30	40	CGEB	
C[C@H](Sc1ccncc1)C(=O)Nc1cccc(C#N)c1	94614237	XCMSDARGORDKIT-NSHDSACASA-N	283.356	3.073	30	40	CGEB	
C=CCOC(=O)Cn1c(-c2ccccc2)nc2ccccc21	5318095	PQCPBVKILBYCBY-UHFFFAOYSA-N	292.338	3.433	30	40	CGEB	
O=C1C[C@H](c2ccccc2)C(C(=O)c2ccccc2)=CN1	4267726	SYYNSSJWGWMROG-OAHLLOKOSA-N	277.323	3.057	30	40	CGEB	biogenic
COc1cccc(Oc2c(N)cc(C#N)n2CC(C)C)c1	225883811	XHJAWWZSQNOIIF-UHFFFAOYSA-N	285.347	3.399	30	40	CGEB	
C=CCNC(=O)CCc1c(Cl)cccc1Cl	225342891	PKNGQAAIUWSIBK-UHFFFAOYSA-N	258.148	3.228	30	40	CGEB	
CN(C)c1ccc(C#C[C@@](C)(O)c2ccccc2)cc1	95633014	SZPGVRLVEDHQCW-GOSISDBHSA-N	265.356	3.012	30	40	CGEB	
CC(C)[C@@](C)(C#N)/N=C(\O)CN(C)Cc1ccccc1	82068185	UYALWYYJKQHAAJ-MRXNPFEDSA-N	273.380	3.013	30	40	CGEB	
Cc1ccc([C@@H]2CSCCN2CCCCC#N)o1	96441668	UZRFTWYAOMPRRG-ZDUSSCGKSA-N	264.394	3.372	30	40	CGEB	
CC[C@@H](C)Nc1nc2c(cc1C#N)COC(C)(C)C2	19932570	PESKKGFOKIANCH-SNVBAGLBSA-N	259.353	3.015	30	40	CGEB	
N#Cc1cn(C(=O)COc2ccccc2F)c2ccccc12	226362109	VVCKGZGKHHKDSH-UHFFFAOYSA-N	294.285	3.371	30	40	CGEB	
Cc1oc(C)c(C(=O)Nc2cccc(C#N)c2)c1C	12985976	RYTQANDIVHWOIJ-UHFFFAOYSA-N	254.289	3.329	30	40	CGEB	
N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)CCCC2	41460068	GAZGDRABFSOALO-UHFFFAOYSA-N	284.746	3.446	30	40	CGEB	
C[C@@H](C#N)N(C(=O)c1cccnc1Cl)c1ccccc1	78875575	PYKPWDLVHIXNKT-NSHDSACASA-N	285.734	3.294	30	40	CGEB	
Cc1c(-c2ccc3c(c2)COC3)sc(N)c1C#N	1567242	DAUJMWLIWGLBPR-UHFFFAOYSA-N	256.330	3.208	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=NC(=O)c1cccc(C)c1	3073948	WVTIKZSSPIVGLW-UHFFFAOYSA-N	253.301	3.052	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1O	8939779	DWQUXCPZKAFMIP-GQCTYLIASA-N	258.273	3.198	30	40	CGEB	
N#Cc1cccnc1NCc1cccc(CN2CCCC2)c1	25502843	VLERNOKLHFVMAI-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
C=C(C)CN(CC)C(=O)C1C2CC3CC(C2)CC1C3	52819280	OANGSXJBIQOECE-UHFFFAOYSA-N	261.409	3.483	30	40	CGEB	
CNc1nnc(S[C@H](C#N)Cc2ccc(C)cc2)s1	7103544	SYVRGDAIDMIJOA-NSHDSACASA-N	290.417	3.115	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)c1cc(C2CC2)nc2ccccc12	67678030	JXFBSZKIDVULNI-LBPRGKRZSA-N	293.370	3.344	30	40	CGEB	
C[C@H](C#N)OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1	7434215	WPZBQURCCQWKTE-SNVBAGLBSA-N	290.319	3.102	30	40	CGEB	
N#CCCCOc1cccnc1NC(=O)c1cccc(F)c1	69442613	HLAOLZKGWWEFSH-UHFFFAOYSA-N	299.305	3.156	30	40	CGEB	
N/C(=N/Cc1ncoc1-c1ccccc1)N1CCCCCC1	97016187	OJJFXSPOBKFPOP-UHFFFAOYSA-N	298.390	3.032	30	40	CGEB	
N#Cc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@@H]32)c1	76085504	IMAIUUMKXWNEDS-CVEARBPZSA-N	283.375	3.032	30	40	CGEB	
N#CCCN(CC(F)(F)F)C(=O)c1ccc(Cl)s1	76092257	POJPSZFAYRGLII-UHFFFAOYSA-N	296.701	3.320	30	40	CGEB	
Cc1cccc(NC(=O)COc2ccccc2/C=N\O)c1C	409267116	SLKNHYUDKBBYRM-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
C(=N\OCc1ccccc1)\c1ccc(N2CCCC2)o1	408849738	YBAAOUSOJDOHSO-ATVHPVEESA-N	270.332	3.431	30	40	CGEB	
O=C1Nc2ccccc2S/C1=C/C(=O)c1ccccc1	33595872	RKGREHWZYLIXPK-XNTDXEJSSA-N	281.336	3.498	30	40	CGEB	
CC1(C)OB(c2csc(-c3cccs3)n2)OC1(C)C	198089707	XCDHHJGRFSVPDB-UHFFFAOYSA-N	293.222	3.171	30	40	CGEB	
CC(=N\O)/C(=N\Nc1ccccc1)c1ccccc1	255190143	VFRFHHNMUUPJQA-IJCDWYHUSA-N	253.305	3.353	30	40	CGEB	
C#Cc1cc(C(F)(F)F)nc2ccc(OC)cc12	685936997	HKUASXBZFWBQNR-UHFFFAOYSA-N	251.207	3.244	30	40	CGEB	
C=CCOc1cccc([C@@H]2NC(=O)c3ccccc3O2)c1	5001194	AOKKBPJKJYPAOF-QGZVFWFLSA-N	281.311	3.072	30	40	CGEB	
COc1c(Cl)c(/C(Cl)=N/O)c(Cl)c2c1OCO2	15082614	UMPRGWSFVLTKPW-LCYFTJDESA-N	298.509	3.105	30	40	CGEB	
N#C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1	15771126	NRGHTWNHDZVHAT-OAHLLOKOSA-N	266.300	3.178	30	40	CGEB	
CCCOc1c(Br)cc(/C=N\O)cc1OC	15986448	SCTSKSMXYFYWOO-QPEQYQDCSA-N	288.141	3.055	30	40	CGEB	
COc1ccc(C#CC#CCNc2ccc(OC)cc2)cc1	16216075	NABUIEJUBRCOJV-UHFFFAOYSA-N	291.350	3.171	30	40	CGEB	
Cc1ccc(C(=O)/C=C(\O)C(=O)Oc2ccccc2)cc1	16291676	HSAUSKFXJJZQNL-WJDWOHSUSA-N	282.295	3.225	30	40	CGEB	
CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl	200176341	GTQWKZLJPCZUCQ-UHFFFAOYSA-N	296.603	3.428	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1	4390839	ZOAAHAWFYOXJHZ-XNTDXEJSSA-N	255.277	3.349	30	40	CGEB	
Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C	20404880	INILPAGOLCXMPO-UHFFFAOYSA-N	257.724	3.473	30	40	CGEB	aggregator
O=C1/C(=C/c2ccc([N+](=O)[O-])o2)Cc2ccccc21	33306068	LJDZAGYBGWESHH-CSKARUKUSA-N	255.229	3.010	30	40	CGEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc(N)cc1	23088737	WSKPILBSNJWYMP-YBFXNURJSA-N	277.331	3.048	30	40	CGEB	
N#CCN(C(=O)c1ccc(Cl)c(Cl)c1)C1CC1	57556759	ZMDTWBZLLNMMGK-UHFFFAOYSA-N	269.131	3.122	30	40	CGEB	
C[C@H]1CO[C@@H](c2ccccc2)CN1C(=O)C1(C#N)CCCC1	71894180	UGHLTKBQEWVIDM-GOEBONIOSA-N	298.386	3.059	30	40	CGEB	
CCOc1cc(CN(C)CCCC#N)ccc1OC(F)F	45944076	ORTOOCKUDVOCQM-UHFFFAOYSA-N	298.333	3.422	30	40	CGEB	
CCOc1ccccc1/N=N/c1c(O)nc(O)c(C#N)c1C	4576468	MNJYFJARURIKBS-VHEBQXMUSA-N	298.302	3.487	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)/C=C2\CC[C@H](C)C2)n1	84268004	FSXOHQCPDGXNQE-XDVIQSPRSA-N	260.362	3.374	30	40	CGEB	
N#C[C@@H](NC(=O)c1cc2ccccn2c1)c1ccccc1F	73336791	MMYZFHFMMBLUFX-MRXNPFEDSA-N	293.301	3.073	30	40	CGEB	
N#C[C@H](NC(=O)c1cc2ccccn2c1)c1ccccc1F	73336794	MMYZFHFMMBLUFX-INIZCTEOSA-N	293.301	3.073	30	40	CGEB	
Cc1cc(C)nc(N/N=C\c2cccn2-c2ccccc2)n1	408854582	IWMJUXSDNGMDES-PDGQHHTCSA-N	291.358	3.330	30	40	CGEB	
N#CCCN(Cc1nc2c(F)cccc2[nH]1)Cc1ccco1	81517743	JHDBQEKAYCFWQO-UHFFFAOYSA-N	298.321	3.211	30	40	CGEB	
COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1	83262395	FFIJBDXQAMJUKD-DHDCSXOGSA-N	272.260	3.060	30	40	CGEB	
C[C@H](O)c1cccc(OCCOc2ccc(C#N)cc2)c1	96453164	CTXIRFBEHCFVRR-ZDUSSCGKSA-N	283.327	3.069	30	40	CGEB	
CC(C)(C)[C@@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1	284127747	CPFOWUHQJAQCKB-AWEZNQCLSA-N	274.339	3.348	30	40	CGEB	
CN(C(=O)CSC(C)(C)C)c1ccccc1C#N	95967025	SHFSIXHQCIFGDC-UHFFFAOYSA-N	262.378	3.053	30	40	CGEB	
N#Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1	65039	KFPDDQGVALWKMX-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
CCCc1[nH]nc2c1/C(=N\O)C[C@H](c1ccccc1)C2	13777005	JMTJKBDDZABGFJ-RILUTCLRSA-N	269.348	3.271	30	40	CGEB	
N#Cc1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1	16400556	IMBNDGBMDQUIQL-UHFFFAOYSA-N	272.267	3.147	30	40	CGEB	
CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NC2(C#N)CC2)cc1	77002906	AVVJRMYLKDBIFQ-CABCVRRESA-N	268.360	3.086	30	40	CGEB	
Cc1cc(C(=O)O)ccc1N/C=C1\CCC[C@H](C)C1=O	18208078	GLDFXSBXUAWNSW-YWEFTTLKSA-N	273.332	3.378	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)CCC(=O)N2	44976447	RAIFEFVRTLBDLA-LLVKDONJSA-N	292.342	3.011	30	40	CGEB	
CC(=O)/C=C1/Nc2ccccc2NC(=O)[C@@H]1c1ccccc1	68602938	QTLHTHHOCBFPAW-ABPVARSCSA-N	292.338	3.307	30	40	CGEB	
N#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2[nH]1	9090701	UZJUIUKMQFWKRS-KGENOOAVSA-N	279.278	3.042	30	40	CGEB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(O)cc1	7904128	CHENZBJCTMLFGG-IZZDOVSWSA-N	290.322	3.474	30	40	CGEB	
COc1cccc(CNc2ccc(C#N)cc2)c1OC	19951520	HJSZKYRBVVPPKY-UHFFFAOYSA-N	268.316	3.188	30	40	CGEB	
Cc1cccc(C2(C(=O)N(C)CCC#N)CCCC2)c1	69771452	UAWNMESULDGYOY-UHFFFAOYSA-N	270.376	3.179	30	40	CGEB	
N#CCCC[S@](=O)Cc1cccc2ccccc12	97164040	XUXFQJHCIVIOTE-GOSISDBHSA-N	257.358	3.392	30	40	CGEB	
N#Cc1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1	3851013	VLTAIOPHIXZEES-UHFFFAOYSA-N	282.259	3.110	30	40	CGEB	biogenic
Cc1nc(C(=O)[C@H](C#N)c2nc3ccccc3o2)cs1	49417168	LRKIGIAVHBZFKG-VIFPVBQESA-N	283.312	3.083	30	40	CGEB	
COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1O	5688000	OROKEVXQOFDDBN-WOJGMQOQSA-N	293.326	3.395	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(NC2CCCCC2)s1	8707487	BHFBGANOMYSORQ-QMMMGPOBSA-N	268.411	3.287	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1cccc(C(F)(F)F)c1	40358312	XTVUWUUARYOTSH-GFCCVEGCSA-N	270.254	3.127	30	40	CGEB	
Cc1cc(C)nc([C@H](C#N)C(=O)c2coc3ccccc23)n1	71905010	PDEXQCUJTWJVRV-CYBMUJFWSA-N	291.310	3.330	30	40	CGEB	
O=C(O)c1ccccc1C(=O)/C(O)=C/c1ccccc1	100042649	GNNPNKIWDULLFI-UVTDQMKNSA-N	268.268	3.167	30	40	CGEB	
COc1ccc([C@H](C)NCc2ccc(C#N)cc2)cc1OC	48367602	FILJAPXJZWIDSK-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
CSc1nc(Cl)c(C#N)c(-c2cccs2)n1	3649560	QFDZILYOGDUWJG-UHFFFAOYSA-N	267.766	3.452	30	40	CGEB	
Nc1nc(Cl)ncc1C(F)(F)C(F)(F)C(F)(F)F	4150886	UZINCHCBNZKRGM-UHFFFAOYSA-N	297.561	3.002	30	40	CGEB	
C=CCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O	66345759	ZVCMWNFQYIQWSY-LLVKDONJSA-N	271.357	3.101	30	40	CGEB	
C=CCCO[C@H](C)C(=O)O[C@@H](C)c1nc2ccccc2o1	95461460	QGSSFTZIKHDTTM-NWDGAFQWSA-N	289.331	3.413	30	40	CGEB	
C[C@@]1(CO)CS/C(=N\c2ccc(Cl)c(Cl)c2)N1	6482239	RTXFDLVSQPQFGA-LLVKDONJSA-N	291.203	3.068	30	40	CGEB	
Nc1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1	72265907	MSKXUCZYFWBJQG-UHFFFAOYSA-N	291.166	3.481	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2ccc(Cl)cc21	46084644	ZRHCBRZBUWMCNH-QINSGFPZSA-N	266.728	3.055	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2sccc12	664575908	JYFPCWGTJDDUHZ-PHIMTYICSA-N	257.362	3.379	30	40	CGEB	
Cc1cc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)nc(C)n1	84114362	ZPXUNMPIWVXKDM-LBPRGKRZSA-N	297.383	3.134	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\NC(=O)c1ccccc1	13405113	CCVJNEICICWCDO-HBPLEFGHSA-N	283.371	3.326	30	40	CGEB	
CC(C)(Br)C(=O)/C=C/c1ccccc1	1592433	LYDXYGFVXNGODU-CMDGGOBGSA-N	253.139	3.442	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(C)on1)C2	100281476	RQLCSBSJJQKEJP-XHDPSFHLSA-N	260.337	3.304	30	40	CGEB	
C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(C#N)cc1	7037690	PQUYEDXLQBKMFX-ZDUSSCGKSA-N	264.328	3.391	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@@]23C	100620185	YHAUHMFUJLMLCC-DKIMLUQUSA-N	280.371	3.231	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/c2ccccc2F)ccc1O	351142	WUKOLGVKWJFPAW-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
O=C1C=C([C@H](O)c2ccc(Cl)cc2)C(=O)c2ccccc21	1689035	KADASKCECXRFJM-MRXNPFEDSA-N	298.725	3.379	30	40	CGEB	
CCOP(=O)(OCC)[C@H](C#N)Cc1ccccc1	1720860	YJFAVIJLCJSTDK-ZDUSSCGKSA-N	267.265	3.387	30	40	CGEB	
Cc1sc(NC(=O)CC#N)nc1-c1cccs1	72333516	IEUGZBWOOPUNGP-UHFFFAOYSA-N	263.347	3.032	30	40	CGEB	
Cc1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C)c2O)cc1C	6503694	FCRYPWJEYLTQOR-VHEBQXMUSA-N	296.330	3.303	30	40	CGEB	
Cc1cccc(NC(=O)COc2cccc(/C=N\O)c2)c1C	4705221	NHLZEWWNPUCYQK-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1	4864335	ZITUFMBYLWSRPC-LICLKQGHSA-N	296.330	3.113	30	40	CGEB	
CC(C)(C)SCC(=O)N[C@@H](C#N)C1CCCCC1	75093771	JIPUQFGBKYYNCU-LBPRGKRZSA-N	268.426	3.107	30	40	CGEB	
Cc1ccc(/C=N/OCc2ccccc2C#N)s1	408595304	MFYNBWJSMGHCIM-CXUHLZMHSA-N	256.330	3.479	30	40	CGEB	
C=CCNC(=O)c1sc(Nc2ccc(F)cc2)nc1C	22245662	NHNUORKDYJKJAV-UHFFFAOYSA-N	291.351	3.250	30	40	CGEB	
O=C(O)COc1ccc(/C=N/c2ccco2)cc1Cl	408848179	QCLBOTXJCIBPJC-VIZOYTHASA-N	279.679	3.147	30	40	CGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(OC)c(F)c1	95632201	IQTIOLBEQNKBAD-LRDDRELGSA-N	264.340	3.373	30	40	CGEB	
Oc1ccc(Br)cc1/C=N/N=C\c1ccco1	16919210	GRIIXCQXBHLFGN-GOBHWCIESA-N	293.120	3.201	30	40	CGEB	
C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1	4985191	JGTBRHOHQNJSAU-UHFFFAOYSA-N	287.432	3.350	30	40	CGEB	
N#C[C@@H]1C(=O)NC(c2cccs2)=C[C@H]1c1ccccc1	358175	LDAXQXGXEFYYAV-STQMWFEESA-N	280.352	3.142	30	40	CGEB	
Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl	478103	JIPMMITYJSEYFE-CNHKJKLMSA-N	286.722	3.382	30	40	CGEB	
CCCCCCCCC[C@@H]1OC[C@@H](COC(C)=O)O1	1674917	DEBZHLHXSAVVNB-HUUCEWRRSA-N	272.385	3.432	30	40	CGEB	
C=C/C=C(C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4701683	JPMJFBDXCJZRID-DZKPWUJRSA-N	276.252	3.033	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1ccc(C)c(Cl)c1	27986048	LUHZXPGIAQAEEA-RQZCQDPDSA-N	288.738	3.402	30	40	CGEB	
O=C(/C=C/c1csnn1)c1ccc(Br)cc1	45745640	QALOXEMDVWQDPW-AATRIKPKSA-N	295.161	3.197	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1ccc(C)cc1	49896051	GWJOCBIMJQOTGT-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1	408593575	QIAZFXBVJQLRCF-MHWRWJLKSA-N	286.287	3.154	30	40	CGEB	
C#CC[C@H](CC)NC(=O)N(C1CC1)[C@@H](C)c1ccco1	86424163	ZPROJGMHPREDAD-STQMWFEESA-N	274.364	3.317	30	40	CGEB	
N#Cc1c(Cl)nc([C@H]2CCCO2)c2c1CCCC2	96509700	QNRHJBYGSHXFCK-GFCCVEGCSA-N	262.740	3.337	30	40	CGEB	
Cc1cc(C#N)cc(C)c1OC(=O)c1ccccc1	256049909	BYHCCOOMVYOGAO-UHFFFAOYSA-N	251.285	3.394	30	40	CGEB	
Cc1cc(CCCC(=O)NC2(C#N)CCC2)c(C)s1	84587848	FGPIPARAFAJGEN-UHFFFAOYSA-N	276.405	3.250	30	40	CGEB	
CN(/N=C1/CCN(C2CCCCC2)C1=O)c1ccccc1	6178443	HJRKHJKKNUKKFE-VLGSPTGOSA-N	285.391	3.044	30	40	CGEB	
O=C(/C=C/c1ccccc1C(=O)O)c1ccc(F)cc1	4393408	JVUNNAJLEPBXBG-JXMROGBWSA-N	270.259	3.420	30	40	CGEB	
COc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1OC	491419	GXQAOUFDVRTGGL-LICLKQGHSA-N	285.299	3.153	30	40	CGEB	
C=CCCC(=O)NC[C@H](OC)c1cccc(Cl)c1	78934538	CJNFDEQCIPVWRS-ZDUSSCGKSA-N	267.756	3.110	30	40	CGEB	
N#CCc1c(F)cc(Br)cc1Br	2506850	NHMWCEOJLLMZEJ-UHFFFAOYSA-N	292.933	3.417	30	40	CGEB	in-vitro
Cc1cccc(C)c1NC(=O)COc1ccccc1C#N	3445393	WUNFPLZFFWGAGN-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1ccc(C#N)c(SC(=O)c2ccc(F)cc2)n1	6715045	CUJMKTSPYZIVNW-UHFFFAOYSA-N	272.304	3.333	30	40	CGEB	
CCO/N=C(\C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	95957023	VHNOVAKESCSOBH-YGRGUWMTSA-N	270.373	3.046	30	40	CGEB	
CCN(c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1)C(C)C	58418230	FWGAMFNKNVBKPK-UHFFFAOYSA-N	299.418	3.440	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O	5177425	UDOJHQCINYEDFT-NVNXTCNLSA-N	270.259	3.451	30	40	CGEB	biogenic
CC(=O)c1cccc(OCc2ccc(C#N)cc2)c1	5407696	DQEBDVFGQBYNJC-UHFFFAOYSA-N	251.285	3.340	30	40	CGEB	
Cc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1C	71797537	FHLXNPGUHFNWMR-UHFFFAOYSA-N	282.343	3.453	30	40	CGEB	
N#CCc1ccc(COC(=O)C2CCCCC2)cc1	95987699	SDPJHLVMHQQOIM-UHFFFAOYSA-N	257.333	3.376	30	40	CGEB	
N#CCCCN1C(=O)S/C(=C/c2cccs2)C1=O	96936332	HMXLNNAYKJHUHO-CSKARUKUSA-N	278.358	3.088	30	40	CGEB	
C[C@@](O)(CNc1cccc(F)c1C#N)c1ccsc1	77236547	UXEHJPFOSRMHSZ-CQSZACIVSA-N	276.336	3.078	30	40	CGEB	
CCc1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1	223720062	HZLKKABRDFTANE-UHFFFAOYSA-N	265.316	3.017	30	40	CGEB	
N#C[C@H](C(=O)CCCc1ccccc1)c1ccccn1	48540491	OEBCRZYYNFMSRX-HNNXBMFYSA-N	264.328	3.281	30	40	CGEB	
Cc1ncccc1/C=C/C(=O)c1csc(C(=O)O)c1	106586804	ZBIXYGUIMNZVKE-SNAWJCMRSA-N	273.313	3.046	30	40	CGEB	
CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C	19848272	NPJNUVCVZSSZHP-UHFFFAOYSA-N	267.332	3.082	30	40	CGEB	
COc1ccccc1C(=O)/C=C/c1ccc(C(=O)O)cc1	13343386	RCCFLDLCYWIALQ-DHZHZOJOSA-N	282.295	3.290	30	40	CGEB	
N#CCCN(CCC#N)C(=O)c1cc(Cl)cc(Cl)c1	3264632	FWTOJSZBSQNCRA-UHFFFAOYSA-N	296.157	3.263	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1	32819519	HPFDQTSPTHJNDX-GDBMZVCRSA-N	268.360	3.353	30	40	CGEB	
N#Cc1ccccc1Oc1ccc2c(c1)CCC(=O)N2	20077480	VFRRLZNISOKYKF-UHFFFAOYSA-N	264.284	3.235	30	40	CGEB	
C=C(C)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1	526123	QQLDAGIXWGJVDS-VIFPVBQESA-N	299.396	3.324	30	40	CGEB	
N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12	1609249	DBKOTQQQUHAZOB-UHFFFAOYSA-N	285.306	3.319	30	40	CGEB	
CC(=O)C(=Cc1ccc(Br)cc1)C(C)=O	1625069	QITTYBACPUVFRT-UHFFFAOYSA-N	267.122	3.011	30	40	CGEB	
C=CCn1c(S)cc2sc3c(c2c1=O)CCCC3	101686057	ZTPIQUSMHKLJFI-UHFFFAOYSA-N	277.414	3.417	30	40	CGEB	
COc1ccc(OC)c(/N=C\c2ccccc2O)c1	2170692	AVYZBJKQGNDSEQ-YBEGLDIGSA-N	257.289	3.160	30	40	CGEB	
COc1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1	13638943	ZYTOQORBYHDIQT-UHFFFAOYSA-N	292.294	3.182	30	40	CGEB	
O=C1CCC/C1=C\Nc1ccc(Cl)c([N+](=O)[O-])c1	5100569	QVHVKROPRLYSLI-BQYQJAHWSA-N	266.684	3.297	30	40	CGEB	
COc1ccc(/N=C2\NN=C(c3ccccc3)CS2)cc1	5863643	GVQPKSQKGVBAMA-UHFFFAOYSA-N	297.383	3.423	30	40	CGEB	
CCCCC[C@@H](C)NC(=O)COc1ccc(C#N)cc1	7813821	VZGLJPMTNRYILY-CYBMUJFWSA-N	274.364	3.022	30	40	CGEB	
CCOc1nc(SC)nc(-c2ccccc2)c1C#N	7996774	CHZYGGPIVSIKNX-UHFFFAOYSA-N	271.345	3.136	30	40	CGEB	
CSCc1nnc(SCc2cccc(C#N)c2)o1	71815756	UPGASDSZDDABSH-UHFFFAOYSA-N	277.374	3.097	30	40	CGEB	
CCN(Cc1nc(C2CC2)no1)[C@@H](C)c1ccc(C#N)cc1	71821750	UILPSZMNSLGVLY-LBPRGKRZSA-N	296.374	3.402	30	40	CGEB	
C#Cc1cccc(N(Cc2cccs2)C(C)=O)c1	76830866	RSPTXNGIRITUGS-UHFFFAOYSA-N	255.342	3.283	30	40	CGEB	
C#CCOC(=O)c1ccc2nc(-c3cccnc3)sc2c1	73635220	XXLBUMQHHIWOIU-UHFFFAOYSA-N	294.335	3.148	30	40	CGEB	
C#CCOC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1	226235398	BDVGONYAMRZDAZ-UHFFFAOYSA-N	276.295	3.020	30	40	CGEB	
Cc1c(N)cc(C#N)n1Cc1ccc(Br)cc1	225855328	NIKOEKSRBKSRBS-UHFFFAOYSA-N	290.164	3.061	30	40	CGEB	
COC(=O)[C@H]1O[C@]1(c1ccccc1)c1ccc(C)cc1C	91353046	PKTDWCZEQBLOLA-SJLPKXTDSA-N	282.339	3.119	30	40	CGEB	
Cn1ccnc1/C=C/C(=O)c1ccc2ccccc2c1	57737186	XVIYFFMIBAQBHA-CMDGGOBGSA-N	262.312	3.469	30	40	CGEB	
COc1ccc(OC)c([C@@H](C)Nc2ccc(C#N)cn2)c1	40024870	IPZDBWCBDKKJKG-LLVKDONJSA-N	283.331	3.144	30	40	CGEB	
COc1ccc2c(ccc[n+]2CC(=O)C2CCCCC2)c1	1685130	YNSHQPMJBGTUBX-UHFFFAOYSA-N	284.379	3.285	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C2/CCn3cccc32)nc1	55350072	FPTMJFATLLUSTI-ZDLGFXPLSA-N	280.253	3.122	30	40	CGEB	
COC(=O)/C(=C/C(=O)c1ccccc1)Nc1ccc(C)cc1	100761175	XCGGVXTURUTIGO-VBKFSLOCSA-N	295.338	3.347	30	40	CGEB	
C[C@H](NC(=O)CCc1ccc(C#N)cc1)c1ccccc1	10744666	RREFKCFXHCAZIY-AWEZNQCLSA-N	278.355	3.368	30	40	CGEB	
COc1ccc(F)cc1COc1ccccc1C#N	48326343	PMLWEKKNFCIDIN-UHFFFAOYSA-N	257.264	3.285	30	40	CGEB	
CCc1ccc(NC(=O)COc2ccccc2C#N)cc1	3445485	WOYQHZKGYWVNHY-UHFFFAOYSA-N	280.327	3.138	30	40	CGEB	
N#CC1(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CCCC1	49431390	TWFIHLMNWYOBIC-DGKWVBSXSA-N	272.392	3.107	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(O)c(OC)c1)C2=O	5960278	DQAUPRMHFBTWDC-PXNMLYILSA-N	298.294	3.026	30	40	CGEB	biogenic
N#Cc1cccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c1	8161892	KXTIWHFOWNXWMA-ZBFHGGJFSA-N	268.360	3.211	30	40	CGEB	
CC1=N/C(=C\c2ccc(Br)cc2)C(=O)S1	33697330	ZIJBEWGBLDPJOM-POHAHGRESA-N	282.162	3.482	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCc2ccccc21	48770095	OHQZUDSSUSKDBZ-XJKSGUPXSA-N	270.376	3.115	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(C(=O)c1ccsc1)C2	96214864	DEJFGJZZRBZAKM-INIZCTEOSA-N	290.432	3.005	30	40	CGEB	
Brc1cccc(C#Cc2ccccc2)n1	90550313	UJYFIDBDSSRUMU-UHFFFAOYSA-N	258.118	3.244	30	40	CGEB	
CC(C)(C)n1cc(NCc2ccc(C#N)cc2)cn1	90199048	KSBUFZBEARVHSD-UHFFFAOYSA-N	254.337	3.122	30	40	CGEB	
CN(C)c1ccc(/[N+]([O-])=C/c2cccc3nsnc23)cc1	240910	ONXAQKRMVQHNGG-GRSHGNNSSA-N	298.371	3.018	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C)nc2cc(C)nn12	1775973537	NIRKNRSQPBDBJI-OKILXGFUSA-N	268.364	3.034	30	40	CGEB	
N#CC1(NC(=O)c2cccc(F)c2)CCCCCC1	12357023	SZUMQDVUMCDZBB-UHFFFAOYSA-N	260.312	3.172	30	40	CGEB	
CSc1nc(N2CCCC2)c2c(c1C#N)CCCC2	20573366	AXAVNJSBUYPBIS-UHFFFAOYSA-N	273.405	3.154	30	40	CGEB	
CNc1ccc(/C=N/OCc2ccccc2)cc1[N+](=O)[O-]	32891471	IWYZUYCXXQCWOE-LICLKQGHSA-N	285.303	3.187	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(N(C)CC)c1	78542246	BDRHDFJYHLIPNG-ZDUSSCGKSA-N	288.395	3.156	30	40	CGEB	
CC(=O)C[n+]1ccccc1Sc1ccccc1C	1579140	MYLSECQOPMLULK-UHFFFAOYSA-N	258.366	3.023	30	40	CGEB	
CCCCCCCCNC(=O)c1ccc([N+](=O)[O-])o1	3159198	SHGFUFKFELGKAQ-UHFFFAOYSA-N	268.313	3.278	30	40	CGEB	
Cc1cc(/C=N\c2ccc(Cl)cn2)c(O)c([N+](=O)[O-])c1	100116883	YQRODGTURQUUFT-UUASQNMZSA-N	291.694	3.408	30	40	CGEB	
CCOc1ccc(/N=C\c2ccc(O)cc2)c(O)c1	104109004	ICJRXGTWAJBJEL-YBEGLDIGSA-N	257.289	3.247	30	40	CGEB	
CCOc1cccc(/C=N/c2cccc(C#N)c2)c1O	5288004	XZLQTQMFBKOECP-WOJGMQOQSA-N	266.300	3.413	30	40	CGEB	
Cc1ccc([C@@H]2C/C(=N\O)CC(=O)N2C(C)(C)C)cc1	5416430	JUXMGGOORKMZQC-DLRWLJPMSA-N	274.364	3.287	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCc2ccccc21	6923452	ODFODAQOJULHRB-UHFFFAOYSA-N	265.272	3.161	30	40	CGEB	
Cc1ccc(C[C@H](C#N)Sc2nnc(C3CC3)n2C)cc1	7427012	ATRZZMVCCKCHSS-CQSZACIVSA-N	298.415	3.228	30	40	CGEB	
CCOc1cccc(CNc2cccc(C#N)c2)c1O	19922121	BDZWGQRSFUTTMF-UHFFFAOYSA-N	268.316	3.275	30	40	CGEB	
CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CS1	8622862	IPKOCZSDVPANMQ-UHFFFAOYSA-N	296.395	3.481	30	40	CGEB	
C=CCn1c(C)c(/C=C2/N=C(C)OC2=O)c2ccccc21	408812227	NXUQVQZLEFDHKI-XNTDXEJSSA-N	280.327	3.452	30	40	CGEB	
COc1ccc(/N=C\c2ccc(N3CCCC3)cc2)cn1	408961626	UDNVLNKNHDLRRE-PDGQHHTCSA-N	281.359	3.441	30	40	CGEB	
N#CC1(c2ccc(C(F)(F)F)cc2)CCOCC1	85652896	FFVULVBNSFTNFM-UHFFFAOYSA-N	255.239	3.277	30	40	CGEB	
Cc1c(C2CCOCC2)nc(Cl)c(C#N)c1C	96509715	AWYPTSWNMJGWIT-UHFFFAOYSA-N	250.729	3.118	30	40	CGEB	
C=CCO[C@H]1CC2(CCNCC2)c2ccc(C)cc21	96241846	LWXBMVUSBJGCMA-INIZCTEOSA-N	257.377	3.264	30	40	CGEB	
Cc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1	100142925	WLZFCGHZFXJZHX-HJWRWDBZSA-N	299.370	3.064	30	40	CGEB	aggregator
N#Cc1ccccc1N/C=C1\OC(=O)c2ccccc21	100324698	GMSSVVUVDGFXLI-GDNBJRDFSA-N	262.268	3.139	30	40	CGEB	
CCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N	20446556	NYQGLZJATKVRGG-VMPITWQZSA-N	257.268	3.288	30	40	CGEB	
CN(C)c1cccc([C@H]2CCCN2C[C@H](C#N)CCC#N)c1	78947642	BCQPAFRDZHJZTD-MAUKXSAKSA-N	296.418	3.333	30	40	CGEB	
N#CCOc1ccccc1/C=N/NCc1ccccc1Cl	8811297	SRBRFCMVDZJRID-UDWIEESQSA-N	299.761	3.366	30	40	CGEB	
CCN(C(=O)COc1ccccc1C#N)c1ccccc1C	11432667	NXSGUAHSQDOUQW-UHFFFAOYSA-N	294.354	3.299	30	40	CGEB	
CC(C)c1nnc(NC(=O)/C=C/c2ccc(C#N)cc2)s1	9252692	LMKGODFRRZFRLO-BQYQJAHWSA-N	298.371	3.185	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(Nc2ccc(F)cc2)s1	9499744	IKFUJIWPYODYKV-ZETCQYMHSA-N	280.353	3.425	30	40	CGEB	
O/N=C\c1ccc(OCc2cccnc2)c(Cl)c1	216844516	BDVSWMXQXSMVIS-PXNMLYILSA-N	262.696	3.122	30	40	CGEB	
N#CC1(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	156820875	WSSMSKCDDHFRHO-UHFFFAOYSA-N	255.104	3.236	30	40	CGEB	
N#Cc1cncc(Oc2ccc3c(c2)CCCO3)c1	685937574	KSBZOHQAGIDIHV-UHFFFAOYSA-N	252.273	3.071	30	40	CGEB	
CCCCCCCCCCNC(=S)NCCOC	97941766	LHTRMAJNGNUXGC-UHFFFAOYSA-N	274.474	3.238	30	40	CGEB	
Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(F)c1	5070706	ULYNCASULKVSHX-CAOOACKPSA-N	272.258	3.287	30	40	CGEB	
C[C@@H](NC(=O)NOCc1ccccc1)c1ccc(C#N)cc1	31105390	ZWYGBBFHPYVFRW-CYBMUJFWSA-N	295.342	3.050	30	40	CGEB	
C[C@H]1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1	100152495	RIMRNXMVSDACQM-PCYPHTAMSA-N	288.372	3.315	30	40	CGEB	
Cc1cccc(/N=N/c2c(O)nc(O)c(C#N)c2C)c1	101956069	PSTXMNJURSNPTF-ISLYRVAYSA-N	268.276	3.397	30	40	CGEB	
N#CCOC(=O)/C(=C/c1cccs1)c1cccs1	3333339	FIXKIEQFZBUCPN-PKNBQFBNSA-N	275.354	3.417	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(-c3ccco3)on2)c1	12953702	BDWLHODDGMFSJX-UHFFFAOYSA-N	279.255	3.059	30	40	CGEB	
Cc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1	4728801	UAUBZSPEJRGUIV-LZYBPNLTSA-N	296.286	3.236	30	40	CGEB	
NC(N)=Nc1nc(-c2cc(Cl)sc2Cl)cs1	19880201	XZVWQNJJRGGNEL-UHFFFAOYSA-N	293.204	3.083	30	40	CGEB	
Cc1ccc(CNc2c(F)cc(C#N)cc2F)cn1	69445355	NJERIVRANGCQKZ-UHFFFAOYSA-N	259.259	3.152	30	40	CGEB	
CCCCSCCC(=O)N[C@H](C#N)c1ccsc1	95960758	DMOAGTLRYKLEGT-GFCCVEGCSA-N	282.434	3.352	30	40	CGEB	
C#CCOC(=O)c1ccc2[nH]c(-c3cccc(F)c3)nc2c1	226235794	YVQCHKDIACQVEW-UHFFFAOYSA-N	294.285	3.159	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(C(F)(F)F)nc1	620314270	XTTBWERPXCDODX-TXEJJXNPSA-N	296.292	3.424	30	40	CGEB	
N#CCc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	260659329	XSNHXUNUHDWOSX-KCQAQPDRSA-N	285.416	3.228	30	40	CGEB	
CCCNC(=O)Nc1cccc(Oc2ncccc2C#N)c1	79015454	QXGDBJMLURJOLE-UHFFFAOYSA-N	296.330	3.277	30	40	CGEB	
C[C@H](O)c1cccc(N/C=C/C(=O)c2ccco2)c1	523898	QZWIOEWFGWXOKQ-AEZGRPFRSA-N	257.289	3.141	30	40	CGEB	
N#CCCN(C(=O)c1ccccc1)c1ccccc1	16476608	BYJOLGMYVKDVGT-UHFFFAOYSA-N	250.301	3.247	30	40	CGEB	
Cc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1	149771	WWQCDLLIKNSZHL-OVCLIPMQSA-N	252.269	3.317	30	40	CGEB	
CCN(CC(=O)c1ccc(C#N)cc1)C1CCCCC1	3286784	QHPCSAHYTJDXEL-UHFFFAOYSA-N	270.376	3.396	30	40	CGEB	
C=CCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S	17820210	QYIMBZCZTCHWIH-UHFFFAOYSA-N	256.334	3.275	30	40	CGEB	
Cc1cc(C#N)c(Sc2ncccc2[N+](=O)[O-])nc1C	13575673	CJUAKSANZQRZGW-UHFFFAOYSA-N	286.316	3.025	30	40	CGEB	
N#Cc1cccnc1NC[C@@H](c1ccco1)N1CCCCC1	40160653	FRCXSXFOPBRIPZ-HNNXBMFYSA-N	296.374	3.185	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1NCc1ccco1	81491	YJZZNAHNXAVRCS-UHFFFAOYSA-N	265.272	3.418	30	40	CGEB	
CS/C(=N/Cc1ccco1)N1C[C@@H](C)C[C@H](C)C1	100579876	MLNAIGBVMQKLCU-RFAVTROOSA-N	266.410	3.477	30	40	CGEB	
CN(CCC#N)C(=O)CSC12CC3CC(CC(C3)C1)C2	40467393	IREKDXONTVSEIC-UHFFFAOYSA-N	292.448	3.060	30	40	CGEB	
Cc1ccc([C@H]2C=C(c3ccccc3)NC(=O)[C@@H]2C#N)cc1	132684	AUIQWSQBQVUAQX-IAGOWNOFSA-N	288.350	3.389	30	40	CGEB	
Cc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21	794218	YUSWXOUEYYLGCP-UHFFFAOYSA-N	289.338	3.460	30	40	CGEB	
O=C(/C=C/c1ncc[nH]1)c1c[nH]c2cc(Cl)ccc12	71888704	XYSZUGWOMXLDNT-ONEGZZNKSA-N	271.707	3.441	30	40	CGEB	
N=C1S/C(=C\c2ccco2)C(=O)[C@@H]1c1nccs1	108925537	VOVOZBLKALDHKN-QEDIJHPOSA-N	276.342	3.154	30	40	CGEB	
Cc1cc[n+](C/C(=N/O)c2ccc3ccccc3c2)cc1	104349590	ZDQKEWCZKVBYBB-HNENSFHCSA-O	277.347	3.314	30	40	CGEB	
COc1ccc(N(C)Cc2ccc(C#N)cc2)cc1OC	58305439	TYJMNWUYIVSZDW-UHFFFAOYSA-N	282.343	3.212	30	40	CGEB	
C=CCNC(=S)N/N=C1\CCC=C1CCCCC	6049143	RPVRRHGATLSNQF-DTQAZKPQSA-N	265.426	3.293	30	40	CGEB	
Cc1cc(C)c(CNc2ccc(C#N)c(Cl)c2)c(=O)[nH]1	89568567	IJCZALRUNBLNLV-UHFFFAOYSA-N	287.750	3.129	30	40	CGEB	
CCOc1cccc(CNCC#N)c1OCc1ccccc1	22076902	DBSCOYFSRVIHAO-UHFFFAOYSA-N	296.370	3.277	30	40	CGEB	
C[C@@H](F)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	521400400	KQWWBOQEPFNFTJ-SNVBAGLBSA-N	250.122	3.016	30	40	CGEB	
CCOc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1	225788123	QLCSKTDZIXGXOP-UHFFFAOYSA-N	272.348	3.476	30	40	CGEB	
C=CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1	40056816	NUFIQEBLCNIGGC-UHFFFAOYSA-N	294.354	3.478	30	40	CGEB	
N#CCN[C@@H](CC(F)(F)F)c1ccc(Cl)cc1	96491615	RCUIAZNHSUGCHF-JTQLQIEISA-N	262.662	3.447	30	40	CGEB	
CO[C@@H](/C=N/OC(=O)c1ccccc1)c1ccccc1	17061563	FCXBFMQXQXAZFH-YSKWHIJTSA-N	269.300	3.217	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1ccc(NC(C)=O)cc1	1775976080	VHVFHPFRINHLKE-CALCHBBNSA-N	270.376	3.328	30	40	CGEB	
N#C[C@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1	358177	LDAXQXGXEFYYAV-CHWSQXEVSA-N	280.352	3.142	30	40	CGEB	
O=C(Sc1ccccc1)[C@H]1O[C@@H]1c1ccccc1	1762169	QUONRMYWNSQNNX-KGLIPLIRSA-N	256.326	3.445	30	40	CGEB	
O=C(O)/C=C/C(=N/Nc1ccccc1)c1ccccc1	4742992	NOPCMQGSHNOCKQ-YIKZKUGMSA-N	266.300	3.144	30	40	CGEB	
CC1(C)CN([C@@H](C#N)c2ccc(Cl)cc2)CCO1	57218629	PKFNACDCOLCOPK-ZDUSSCGKSA-N	264.756	3.015	30	40	CGEB	in-vitro
CCCCCCCCCCCc1nc(N)nc(N)n1	1841171	MLCIKWISJBFZKS-UHFFFAOYSA-N	265.405	3.109	30	40	CGEB	
C=CCn1cnc(-c2ccc(Br)cc2)c1N	100761278	RRXUAAWAWZCNHG-UHFFFAOYSA-N	278.153	3.081	30	40	CGEB	
CC[C@@]1(C)N/C(=N/c2cccc3ccccc23)OC1=O	58343223	YHYCZBWPQVRYNM-MRXNPFEDSA-N	268.316	3.142	30	40	CGEB	
COc1cc(C#N)ccc1CN[C@H](C)c1ccc(C)o1	97111257	RCWHWFNVBDCXDC-GFCCVEGCSA-N	270.332	3.319	30	40	CGEB	
Cc1cnc([C@H](C)NCCOc2cccc(C#N)c2)s1	97112397	YLKQAUSOIHLXGV-LBPRGKRZSA-N	287.388	3.053	30	40	CGEB	
Cc1cc(CNc2c(C#N)cnc3c(C)cc(F)cc23)no1	96429244	GULSZLUAHOPRHF-UHFFFAOYSA-N	296.305	3.463	30	40	CGEB	
Cc1ncn(Cc2ccc(C#N)cc2Br)c1C	97232476	CMAYIGVYMUHMGK-UHFFFAOYSA-N	290.164	3.182	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345370	AYBIJGOQKAFTNJ-SDDPPHOQSA-N	256.349	3.066	30	40	CGEB	
CCCCCCCCCC[C@H](C(=O)O)[C@H](O)CC(=O)O	72319874	KOLGVIJQEZBWIQ-QWHCGFSZSA-N	288.384	3.054	30	40	CGEB	biogenic,in-vitro
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccc(F)cc1	660201575	WAAIQWCCHXVUBS-GASCZTMLSA-N	274.339	3.218	30	40	CGEB	
CN(C)c1ccc(/C=N\N=C\c2ccco2)c(Cl)c1	16919200	IGISPYSXUAGTRK-ZAGBYUSBSA-N	275.739	3.452	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2ccc(OCC)cc2)o1	27562388	MKLXXIDBHXQDQE-VCHYOVAHSA-N	296.330	3.424	30	40	CGEB	
C/C(O)=C/C(=O)c1c(C)nn(-c2ccc(Cl)cc2)c1O	100095880	UPSWENCWFVZMMV-FPLPWBNLSA-N	292.722	3.184	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(C)cc1)c1ccco1	507590	MNIJGUAWMPBPFI-GOEBONIOSA-N	283.327	3.423	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccc(Cl)c(N)c2)cc1	10874292	MVKAVCXJNXVMLM-UHFFFAOYSA-N	286.718	3.151	30	40	CGEB	
Cc1ccccc1/C=N/OCC(=O)N1[C@@H](C)CCC[C@H]1C	60386438	FTZBLBSOMRINCH-DXIGTLQTSA-N	288.391	3.135	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc1	49456550	PFPGWPMWEOAPQN-KXKDPZRNSA-N	292.338	3.370	30	40	CGEB	
C=C(Br)CN[C@H](C)c1csc(CC)n1	97112235	VJRZNJFLSBJSHL-MRVPVSSYSA-N	275.215	3.265	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2ccccc2C)s1	6704718	FADXRSQTHGHIMS-UHFFFAOYSA-N	291.401	3.377	30	40	CGEB	
Cc1ccc(O)c(C(=O)C/C(=N/O)C(F)(F)C(F)F)c1	4811467	JEZDXZZLRHFUPT-YVLHZVERSA-N	293.216	3.004	30	40	CGEB	
CC1=C2CCN(Cc3ccccc3)C[C@H]2CCC1=O	38340153	RSYVNHWRVIQHLV-OAHLLOKOSA-N	255.361	3.188	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)Nc1cccc(N2CCCC2)c1	86284448	GOLSVGADGHBCRM-ZDUSSCGKSA-N	286.379	3.053	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccncc2)cc1	32779448	QLPGWEBTBAHTBQ-INIZCTEOSA-N	292.342	3.322	30	40	CGEB	
Cc1nc(C#N)c(N/N=C/c2c(F)cccc2Cl)o1	4276511	RKKXIHIEDKEIQC-OMCISZLKSA-N	278.674	3.093	30	40	CGEB	
C[C@@H]1CCc2c(sc(/N=C\c3ccco3)c2C(N)=O)C1	13147181	RIMRNXMVSDACQM-QQWZZVHASA-N	288.372	3.315	30	40	CGEB	
N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1	20518497	KWBQFDMCWGGSEX-BRWVUGGUSA-N	288.366	3.017	30	40	CGEB	
O/N=C(\c1ccncc1)c1ccc(Br)cc1	101516336	PBEFBLVEVWXGJU-QINSGFPZSA-N	277.121	3.071	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)N2CCc3sccc3C2)cc1	10923352	PJQSGDXMOIODCR-AATRIKPKSA-N	294.379	3.218	30	40	CGEB	
N#Cc1c(F)cccc1Oc1cccc(-n2cncn2)c1	72290792	KTZGYDLTKZGGIN-UHFFFAOYSA-N	280.262	3.070	30	40	CGEB	
S=C(NN=C1CCCCC1)NC1CCCCC1	6158113	LUPIGUBOEWWXEO-UHFFFAOYSA-N	253.415	3.103	30	40	CGEB	
Cc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)c(C)c1	8097397	KZPUBSVQFOHCOD-UHFFFAOYSA-N	278.355	3.447	30	40	CGEB	
N#CCCCCN(CCCO)[C@@H]1CCc2ccccc21	71907417	UBNQJGHGNYQXSO-QGZVFWFLSA-N	272.392	3.052	30	40	CGEB	
N#CCC[C@@H](C#N)CN1CCC[C@H]1c1ccccc1	69743808	ITRJJZPOTPDQDP-HOCLYGCPSA-N	253.349	3.267	30	40	CGEB	
C/C(=N\OCCOC(C)(C)C)c1sc(C)nc1C	84062116	ZMXVQAVNLVMTAR-XNTDXEJSSA-N	270.398	3.316	30	40	CGEB	
Fc1ccccc1/N=C\c1ccc(N2CCOCC2)o1	409015047	AAQBBVVXNYFZFQ-BOPFTXTBSA-N	274.295	3.006	30	40	CGEB	
CCC(=O)Nc1ccc2nc(NN=C(C)C)sc2c1	72229633	VRKBVQMWDLJLHW-UHFFFAOYSA-N	276.365	3.453	30	40	CGEB	
CC[C@H](/N=C(/O)[C@@H]1CCC(=O)[C@H](C)C1)c1ccncc1	329011568	ZXPFLENHBKWFQS-BNOWGMLFSA-N	274.364	3.495	30	40	CGEB	
Cc1ccc(C(C)C)cc1COc1noc(N)c1C#N	225849941	LVNUWGQAEUSHFJ-UHFFFAOYSA-N	271.320	3.139	30	40	CGEB	
CC(C)CCN(CCC#N)Cc1noc2c1CCCC2	96443479	VCWBMQTXYWSHDF-UHFFFAOYSA-N	275.396	3.315	30	40	CGEB	
C=CC[C@@H](CC)NC(=O)N[C@H](C)c1cccc(C#N)c1	252482010	CWRSFMQCXMDAEP-IUODEOHRSA-N	271.364	3.273	30	40	CGEB	
C[C@H](c1ccccc1)N(C)C(=O)c1cccc(C#N)c1	25613592	XSDBWBOKYKAJPG-CYBMUJFWSA-N	264.328	3.391	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(F)cc1	100005501	JLGCZYUHZYFOBH-CYVLTUHYSA-N	296.305	3.016	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)c1cc2ccccc2n1C	58393899	UOVKURKLUSTUKC-UHFFFAOYSA-N	296.292	3.369	30	40	CGEB	
N#CCSc1sc2c(=O)[nH]cnc2c1-c1ccccc1	13395297	ZNYPUZYCLLSJLT-UHFFFAOYSA-N	299.380	3.267	30	40	CGEB	
Cc1c(CN[C@H](C)c2ccc(F)cc2)cc(C#N)n1C	14170032	VTKXMENZTURYSS-LLVKDONJSA-N	271.339	3.195	30	40	CGEB	
COC(=O)c1ccccc1/N=C\c1ccc(N2CCCC2)o1	408858423	ZAYGCPAQHIPLIP-PDGQHHTCSA-N	298.342	3.417	30	40	CGEB	
Cc1ccsc1CNC(=O)Nc1cccc(C#N)c1	43329278	CLTFZVQIFUZBID-UHFFFAOYSA-N	271.345	3.250	30	40	CGEB	
CC[C@H](C/C(O)=N/S(=O)(=O)C(C)C)c1ccccc1	78442607	QLZUGMRKWIDFLT-GFCCVEGCSA-N	283.393	3.265	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccccc2Cl)nc1	195777345	WGFIFRFNLWBZMQ-CHHVJCJISA-N	276.683	3.089	30	40	CGEB	
CCOc1ccc2ccccc2c1/C=N/n1cn[nH]c1=S	5686525	DQZVSTWXSHDMTB-RQZCQDPDSA-N	298.371	3.375	30	40	CGEB	
CN(C)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	17952255	VUERIVLUZPQHHR-LICLKQGHSA-N	268.316	3.232	30	40	CGEB	
COc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1	100551527	MKWJEACOGUULPU-LZYBPNLTSA-N	267.288	3.028	30	40	CGEB	
O=C1CCCCC/C1=C\Nc1cccc([N+](=O)[O-])c1	107583650	XDAVNNYAWKKNJY-ZHACJKMWSA-N	260.293	3.424	30	40	CGEB	
C=CCO[C@H](C)C(=O)N[C@H](c1ccc(OC)cc1)C(C)C	58087621	PXWHMWPFMLBDDB-CJNGLKHVSA-N	291.391	3.100	30	40	CGEB	
O/N=C/c1cn(Cc2ccccc2)c2ccccc12	4663544	DTHSJXADZVMZNH-LICLKQGHSA-N	250.301	3.498	30	40	CGEB	
COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC	19792237	VLBHPPNSAFMVJR-OQLLNIDSSA-N	291.376	3.049	30	40	CGEB	
CC(C)Cn1ccnc1CNc1cccc(F)c1C#N	76063927	VBOIULWTMABFGB-UHFFFAOYSA-N	272.327	3.162	30	40	CGEB	
CCCCCCCNC(=O)CCC(=O)NCCC(C)C	98045148	VGCGYCBYWDCNLH-UHFFFAOYSA-N	284.444	3.016	30	40	CGEB	
CC(C)(C#N)C(=O)NCCc1c[nH]c2ccc(Cl)cc12	72302953	UHVRBJVHHHDGLA-UHFFFAOYSA-N	289.766	3.030	30	40	CGEB	
O=C(O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1	570986	QPFNJHUNXFPQPU-OQLLNIDSSA-N	270.244	3.044	30	40	CGEB	
O=C(/C=C/c1ccccc1F)c1ccc2c(c1)OCCO2	5583252	DUVLMHZMMJDMGF-FNORWQNLSA-N	284.286	3.493	30	40	CGEB	
N#CCCN(Cc1cccnc1)Cc1cccc2[nH]ccc12	159076258	IUEFEIGSYUXFHF-UHFFFAOYSA-N	290.370	3.479	30	40	CGEB	
N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCC2	514031	XYTVOTKVSUQRQF-UHFFFAOYSA-N	282.368	3.290	30	40	CGEB	
C=CCOc1ccc(-c2ccccc2)cc1C(=O)NC	1600802	YWHVEKRDQDVMMB-UHFFFAOYSA-N	267.328	3.278	30	40	CGEB	
N#Cc1cccc(Cn2cc(C=O)c3ccccc32)c1	8733471	LMJSQYFVDVKPGV-UHFFFAOYSA-N	260.296	3.374	30	40	CGEB	
COc1ccnc(Nc2ccc(Cl)cc2)c1C#N	1387765	YRESXVFMQOHUSE-UHFFFAOYSA-N	259.696	3.359	30	40	CGEB	
C=CCn1c(C)nnc1S[C@@H](C#N)Cc1ccc(C)cc1	72635212	YIGKQVZODBKZCS-OAHLLOKOSA-N	298.415	3.308	30	40	CGEB	
COc1cccc(CCC(=O)c2ccccc2C#N)c1	2516497	OJKMTCRLQGGKOY-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
N#Cc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1	11750008	HUMVGYFJENXATO-UHFFFAOYSA-N	276.339	3.020	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1O	13014841	NDLFLTCDFHFUDV-GORDUTHDSA-N	296.322	3.232	30	40	CGEB	
Cc1ccc(C)c(NC(=O)CNc2ccc(C#N)cc2)c1	9154152	NNVKJTRPENNMCB-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
FC(F)Oc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1	6566456	OCFIZWFDAQRVMV-FRKPEAEDSA-N	298.680	3.177	30	40	CGEB	
N#Cc1cnc2ccc(Cl)cc2c1NCCn1ccnc1	97115209	NDILEUJMXZVQMS-UHFFFAOYSA-N	297.749	3.068	30	40	CGEB	
COc1cccc2c(C)c(C(=O)NC3(C#N)CCCC3)oc12	69513736	WGAKLSQVLOZINX-UHFFFAOYSA-N	298.342	3.316	30	40	CGEB	
N#CCCCCN1CCO[C@@H](c2ccccc2Cl)C1	69918526	KWWZDDYHSUPDHV-OAHLLOKOSA-N	278.783	3.407	30	40	CGEB	
O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccc(O)cc1F	71879347	CIDSFFUHCSFOTM-DAFODLJHSA-N	293.275	3.397	30	40	CGEB	
CO[C@H](/C(O)=N/c1nc(-c2ccoc2)n[nH]1)c1ccccc1	71888468	PPXPMGMZXWAAAM-LBPRGKRZSA-N	298.302	3.040	30	40	CGEB	
S=C(N/N=C\c1ccccc1)Nc1ccccc1	33291023	AXBWEHNBWRHZBB-PTNGSMBKSA-N	255.346	3.007	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1cccc(F)c1	216802907	WHZNMIQKFOYHHY-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
C#CCOC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	226256731	ARNIHKYWBKEGAD-CSKARUKUSA-N	297.266	3.044	30	40	CGEB	
COc1ccc(/C=N/c2ccccc2C(=O)O)cc1OC	95851148	FXVNLJYBLRLPGG-LICLKQGHSA-N	285.299	3.153	30	40	CGEB	
CSC1(CNc2cccc(F)c2C#N)CCOCC1	96429742	NTCBFXFPXMHBFT-UHFFFAOYSA-N	280.368	3.021	30	40	CGEB	
N#Cc1ccc(Cl)cc1NCCc1nccn1C(F)F	71914518	DETVDHLAPSWOPW-UHFFFAOYSA-N	296.708	3.458	30	40	CGEB	
CCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CC(=O)O	72319875	KOLGVIJQEZBWIQ-CHWSQXEVSA-N	288.384	3.054	30	40	CGEB	biogenic,in-vitro
N#CCSCCCN1CCS[C@@H](c2ccccc2)C1	74991118	XIEAZXPCKBFOEK-OAHLLOKOSA-N	292.473	3.423	30	40	CGEB	
N#CCC(=O)c1cc(Cl)ccc1Br	144914125	FCRGAAFJMFZKDV-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
N#Cc1ccccc1NC(=O)Cn1ccc2ccccc21	14137344	PVYGUUDDFGVWNR-UHFFFAOYSA-N	275.311	3.152	30	40	CGEB	
CCN(Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16681408	LFTHKQZHIHKPEK-CCKWDPJVSA-N	258.365	3.137	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)SC1CCCC1	3363752	CSICWUNUZDNCIM-FZMZJTMJSA-N	268.426	3.105	30	40	CGEB	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2ccccc21	32302603	COFNVBBKFBBSGE-ZROIWOOFSA-N	267.240	3.211	30	40	CGEB	
N#C[C@@H](C(=O)C1CCCC1)c1ccc(C(F)(F)F)cn1	41555405	USFMBINSSQAUMN-LLVKDONJSA-N	282.265	3.467	30	40	CGEB	
N#Cc1ccc(CN2CCO[C@H](c3ccc(F)cc3)C2)cc1	29537633	AGHLWTTTZBJPNO-SFHVURJKSA-N	296.345	3.271	30	40	CGEB	
C=CCC(CC=C)C(=O)Nc1cc(C(=O)O)ccc1F	95989578	FOEUAKZABALBRS-UHFFFAOYSA-N	277.295	3.231	30	40	CGEB	
CCc1ccc(/N=C\c2cccc(OCC(=O)O)c2)cc1	409213726	UKBXIGZVNNFAAZ-WQRHYEAKSA-N	283.327	3.463	30	40	CGEB	
N#CC1(Cc2ccc(F)c(Br)c2)CC1	306368391	KJLRRCZZRSJEEV-UHFFFAOYSA-N	254.102	3.434	30	40	CGEB	
C=CCCCCCCCCC/C=C/[C@H](O)C[C@H](O)CO	72319938	JFWVTGPGCLTDNM-CPQFKCLQSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
CCOC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1	44197764	DIMUOIODQKPTPZ-MRVPVSSYSA-N	258.104	3.164	30	40	CGEB	
CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccccc1	5247884	YUCBVFKQMCQQFG-OBGWFSINSA-N	283.327	3.311	30	40	CGEB	
CCC(=O)Nc1cccc(/N=C/c2ccccc2O)c1	5500996	TYGXFDQHTNJKSX-GZTJUZNOSA-N	268.316	3.491	30	40	CGEB	
C/C(Cl)=C/COC1=CC(=O)c2ccccc2C1=O	1722077	XWLFLYJKGOUXLC-TWGQIWQCSA-N	262.692	3.109	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)Cc1cccc2ccccc12	3428238	QYBGGUMISVJSGV-SFHVURJKSA-N	280.371	3.437	30	40	CGEB	
C=CCn1c(C)nnc1SCCc1ccccc1	41361444	STVLCKDWXLNTKN-UHFFFAOYSA-N	259.378	3.107	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	7743601	DTDFMPACMOAVIO-XVNBXDOJSA-N	297.266	3.220	30	40	CGEB	
CCCCCCCCNC(=S)N(CCC#N)CCC#N	100934573	WXELMNVUTRYWRD-UHFFFAOYSA-N	294.468	3.351	30	40	CGEB	
C=C(C)CN1CCC(C(=O)c2ccc(OC)cc2)CC1	54886776	DIFOSLDXWAGICA-UHFFFAOYSA-N	273.376	3.166	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)CCNc1ccccc1	25120237	DJLFJDLIDLPGIE-UHFFFAOYSA-N	293.370	3.019	30	40	CGEB	
C=CCN(CC=C)C(=O)COc1cccc2ccccc12	72645113	WEXFDNZOKGWPAV-UHFFFAOYSA-N	281.355	3.419	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2cc(C#N)n(C)c2C)cc1	6049404	HAFSOLHTAKKOHZ-CMDGGOBGSA-N	264.328	3.410	30	40	CGEB	
Cc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1F	7974277	LJVKOLMWANDEKE-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2ccsc2)c1	408595353	WIWPCIHMWCLSHK-NTUHNPAUSA-N	262.290	3.207	30	40	CGEB	
C=CCN/C(=N/C#N)SCc1ccccc1Cl	18042424	HPDLBSMPPLUKAM-UHFFFAOYSA-N	265.769	3.186	30	40	CGEB	
C=CCOc1cc2oc(=O)cc(C)c2cc1OCC=C	2529825	NIMZYAZRYDGJJI-UHFFFAOYSA-N	272.300	3.231	30	40	CGEB	biogenic
CC1(C)OB(c2ccnc(-c3ccc(F)cc3)c2)OC1(C)C	198088667	WRXKRFGGYGSZLT-UHFFFAOYSA-N	299.154	3.187	30	40	CGEB	
CCN(CC)CC#CC[C@@](O)(c1ccccc1)C(C)C	96194463	VYEAWZJBQMVIDW-SFHVURJKSA-N	273.420	3.266	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CSC1CCCC1	1775970554	GFTMXFKHOBQJJP-BETUJISGSA-N	265.422	3.372	30	40	CGEB	
CCOc1cc(/C=C/C(=O)c2cccnc2)ccc1OC	10215606	ATPIWGOBRJGYJJ-SOFGYWHQSA-N	283.327	3.385	30	40	CGEB	
N#Cc1ccsc1NC(=O)c1ccc2ncsc2c1	2692912	XGMIFUHXBHIWCS-UHFFFAOYSA-N	285.353	3.482	30	40	CGEB	
COc1cccc(C(=O)/C=C/Nc2ccccc2[N+](=O)[O-])c1	100772011	SJTBDNQAWHYCKT-MDZDMXLPSA-N	298.298	3.412	30	40	CGEB	
CC(C)Oc1cccc(OCC(F)(F)F)c1C#N	162074	QDGFXYPAXBMFFT-UHFFFAOYSA-N	259.227	3.287	30	40	CGEB	
C=C(C)[C@H]1Cc2nc(NC(=O)c3ccccc3)nc(C)c2C1	517984	DVXIGDWGOQJSOW-CQSZACIVSA-N	293.370	3.328	30	40	CGEB	biogenic
C=C(/N=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1	104961513	JAVKAWBPFNHVLX-SFQUDFHCSA-N	285.368	3.359	30	40	CGEB	
CC(C)OC(=S)Nc1ccc(C#N)c(Cl)c1	57218412	KQONCFCZEYDGPM-UHFFFAOYSA-N	254.742	3.333	30	40	CGEB	in-vitro
CCn1c(=O)c(/C(C)=N/c2ccco2)c(O)c2ccccc21	101161231	NCRXREXMYWGIPN-WOJGMQOQSA-N	296.326	3.461	30	40	CGEB	
N#C[C@@]1(c2ccccc2)CCC(=O)N1Cc1ccccc1	2268917	ZKHREHKKKDLFEU-GOSISDBHSA-N	276.339	3.228	30	40	CGEB	
CC(=O)O[C@H]1C[C@H]2C[C@H]1C/C2=N\Nc1ccc(C)cc1	104100669	FPGUXKDEBXBYMK-FEMRTRJASA-N	272.348	3.125	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1cccc(Cl)c1C	100207333	ADPSMTFVUBHIMA-GDNBJRDFSA-N	275.135	3.176	30	40	CGEB	
O=C(/C=C/NC12CC3CC(CC(C3)C1)C2)C(F)(F)F	3310391	JRZXMPQCDUCBLD-OWOJBTEDSA-N	273.298	3.190	30	40	CGEB	
Cc1cc(-c2ccc(Br)s2)c(C#N)c(N)n1	19874900	AJNAUBHXUZIGKP-UHFFFAOYSA-N	294.177	3.335	30	40	CGEB	
CCn1cc(C(=O)/C=C/C2=Cc3ccccc3OC2)cn1	71855205	CTESBAWNYJBUKO-BQYQJAHWSA-N	280.327	3.118	30	40	CGEB	
O=C(/N=C1/NCCS1)C1(c2cccs2)CCCCC1	72291279	ZVTSICMZKOWOPA-UHFFFAOYSA-N	294.445	3.169	30	40	CGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccc(Cl)cc1	409109230	ZYGDCERSZGQQFP-OVCLIPMQSA-N	276.683	3.089	30	40	CGEB	
COc1ccc(/C=N\n2cc(-c3ccccc3)nc2N)cc1	33295860	KUECPEXHYGBZEI-ODLFYWEKSA-N	292.342	3.023	30	40	CGEB	
COc1cc(/C=N/c2ccc(C)cc2)cc([N+](=O)[O-])c1O	34753293	FFRJBXFHUPAYIU-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
Cc1nn(C)c2c1[C@@H](c1ccc(C#N)cc1)SCC(O)=N2	49545098	HOHITCZFAHPFLJ-CQSZACIVSA-N	298.371	3.024	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1	25896248	MFKRNQJXZOZDFS-UHFFFAOYSA-N	291.232	3.224	30	40	CGEB	
Clc1ccc(C#CCO[C@H]2CCCCO2)cc1	95631829	XBVIEHCWLDHJIW-AWEZNQCLSA-N	250.725	3.235	30	40	CGEB	
CN(CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O	52638602	FGQCPQXNILTERB-KBPBESRZSA-N	299.201	3.187	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2ncccc2C)cc1OC	370930	PDNAHCCRGBJCFS-CSKARUKUSA-N	298.342	3.216	30	40	CGEB	
C/C(=N\O)C(C)(C)NC(=O)Nc1ccc(Cl)cc1	13115468	QXWUNSOGVKRESQ-LZYBPNLTSA-N	269.732	3.090	30	40	CGEB	
Oc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1Cl	5396562	GLKUUHZQACXEFC-LZYBPNLTSA-N	286.722	3.368	30	40	CGEB	
N#CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1	21274626	GTVKTGANOBVQTA-IZZDOVSWSA-N	263.296	3.485	30	40	CGEB	
Cc1cc(O)c2c(c1)O/C(=C\c1ccccc1F)C2=O	11865210	JTICUOGTNKCNJV-ZSOIEALJSA-N	270.259	3.456	30	40	CGEB	
CC(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	9184442	YEOLZRYAODYWNP-ZSOIEALJSA-N	286.308	3.290	30	40	CGEB	
COC(=O)c1scc(-c2ccccc2)c1/N=C/N(C)C	100025589	FJAKUCCQOJGVQZ-MHWRWJLKSA-N	288.372	3.423	30	40	CGEB	
COc1ccccc1/C=C1/C(=O)ON=C1c1ccccc1	186973	NVYSQDXQSDKUAU-SDNWHVSQSA-N	279.295	3.040	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccccc2O)cc1OC	28537520	MFLSRHQHCDTOGH-CLFYSBASSA-N	284.311	3.306	30	40	CGEB	
COc1cccc(/C=N/c2cc(F)cc(F)c2)c1O	17701099	LNFYJKOATIXNMU-CAOOACKPSA-N	263.243	3.430	30	40	CGEB	
N#Cc1ccc(N2CCCCC2=O)cc1C(F)(F)F	89065180	XQZGEDAVFQRVLL-UHFFFAOYSA-N	268.238	3.094	30	40	CGEB	
CC(C)N(CCC#N)C(=O)Cc1ccc(C(F)(F)F)cc1	50518394	JASDPLGDKVYOQN-UHFFFAOYSA-N	298.308	3.399	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc(F)cc1	5494983	GMRCKXHRGIATRH-UHFFFAOYSA-N	250.342	3.197	30	40	CGEB	
CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccs1	4320950	CCGHAPHMHOWYSV-VBKFSLOCSA-N	289.356	3.372	30	40	CGEB	
O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3o2)cc1	13142118	OTFSSODKJATZQV-UHFFFAOYSA-N	282.259	3.182	30	40	CGEB	
CO[C@]1(C)C(C)(C)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340830	BYTUCXKFCVJQJG-DZGCQCFKSA-N	299.330	3.157	30	40	CGEB	
CCc1ccc(C(=O)Nc2ccc(OCC#N)cc2)cc1	23150717	DWSVWMVRJCMLQX-UHFFFAOYSA-N	280.327	3.404	30	40	CGEB	
CCc1ccccc1C(=O)N[C@H](C#N)c1ccc(F)cc1	225496218	BJHFKZYDJKXEBY-MRXNPFEDSA-N	282.318	3.383	30	40	CGEB	
C=CCN1C(=O)S/C(=C\c2cc(C)c(O)c(C)c2)C1=O	107850685	RKJOKVMUIGBPBZ-WQLSENKSSA-N	289.356	3.231	30	40	CGEB	
N#Cc1ccc(C(F)(F)F)c(NCCCn2ccnc2)c1	97163521	LSYWVQCYFUHBNZ-UHFFFAOYSA-N	294.280	3.276	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1	4042461	JTPWXNAHGYPMAH-LFIBNONCSA-N	284.319	3.107	30	40	CGEB	
C=CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@H]12	4043167	CSHHGJGWKOPDNO-XSDHEKCYSA-N	289.419	3.076	30	40	CGEB	biogenic
C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1	4729540	ASSASDBLZSHMRR-GZTJUZNOSA-N	266.348	3.268	30	40	CGEB	
COCCCC(=O)[C@@H](C#N)c1nc2cc(F)ccc2s1	95389710	PVOPKHZAPQAKTO-SNVBAGLBSA-N	292.335	3.038	30	40	CGEB	
N#Cc1cccc(CNc2cnccc2SCCCO)c1	95430888	DXZPJZRQKVDAPH-UHFFFAOYSA-N	299.399	3.040	30	40	CGEB	
C=CCSc1nnc(C)n1-c1ccc(C)c(C)c1	409085391	CYRNQSWLKPPFAS-UHFFFAOYSA-N	259.378	3.471	30	40	CGEB	
COc1ccccc1/C=N\Nc1nc2ccccc2[nH]1	32664126	XWWCJTZGNJLCFB-YBEGLDIGSA-N	266.304	3.018	30	40	CGEB	
N#CCc1cc(Cl)cc(C(F)(F)F)c1[N+](=O)[O-]	199554682	QUVXECONTDZBOX-UHFFFAOYSA-N	264.590	3.333	30	40	CGEB	
C[C@H](Nc1c(F)cc(C#N)cc1F)c1ccccn1	68658844	QINLGZVETUPZQC-VIFPVBQESA-N	259.259	3.405	30	40	CGEB	
C=C(Br)CSc1nnc(NC2CC2)s1	48834117	WFMSGASGVZAFHD-UHFFFAOYSA-N	292.227	3.113	30	40	CGEB	
CC(=O)N(C)c1ccc(/N=C/c2ccc(C)o2)cc1	296981	HSSJYINVYNFPFZ-MHWRWJLKSA-N	256.305	3.321	30	40	CGEB	
Oc1ccc(/C=N/c2ccc(Br)cn2)c(O)c1	5799235	XAMSALBSNSTPCH-MKMNVTDBSA-N	293.120	3.006	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=N/N(O)[C@@H]2CCCC/C2=N\O)cc1	4595794	VWSNMFKWYDEVNJ-BQGXONMDSA-N	293.283	3.058	30	40	CGEB	
CC1CCC(N(C)C(=O)c2ccc(C#N)cc2)CC1	7240309	BRDBWCYZLSXAMH-UHFFFAOYSA-N	256.349	3.209	30	40	CGEB	
CCOC(=O)c1ccc(NC(=O)O/N=C(\Cl)CC)cc1	100228899	RRKPDTLSYBKQCA-WJDWOHSUSA-N	298.726	3.374	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2ncccc2Cl)c(O)c1	102387205	SOADJGHYGZWCBS-RQZCQDPDSA-N	291.738	3.285	30	40	CGEB	
CC(=O)C1=C(C)O/C(=C/c2ccc(Cl)cc2)C1=O	104233354	NIVFQXXZWHQDBJ-KPKJPENVSA-N	262.692	3.143	30	40	CGEB	
Cc1ccc(F)c(NC(=O)c2ccc(C#N)cc2)c1	6308463	MNVXALAXCVMTAZ-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
CN(C)c1ccc(/C=N/OCc2ccc(C#N)cc2)cc1	14359932	AAUBFNPDEREJLP-XDHOZWIPSA-N	279.343	3.175	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/OCc2ccc(F)cc2)c1	7263083	BHHYPAGZWKEXEG-CXUHLZMHSA-N	274.251	3.285	30	40	CGEB	
C=CCN(CC=C)C(=O)CSc1ccc(OCC)cc1	7652403	NTAGMDGNMHVGMW-UHFFFAOYSA-N	291.416	3.378	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1NCc1ccncc1	19898768	XEHDQAVUSPJFRW-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
C[C@@](O)(CNc1ccc(C#N)cc1F)c1cccs1	72292442	NVXCNLQXAYLPQE-CQSZACIVSA-N	276.336	3.078	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccc(C#N)cc1)OCO2	409107917	YCWZXQJNKSXTMQ-NVMNQCDNSA-N	280.283	3.046	30	40	CGEB	
Cn1cc(C#N)cc1C(=O)N1CCCc2cccc(Cl)c21	81080622	CFOZNLUFZOPFQN-UHFFFAOYSA-N	299.761	3.143	30	40	CGEB	
CCOC(=O)[C@@H]1CCCC/C1=N/Cc1ccccc1	255189716	RPGXDRRGDMOLFU-XEVXXXDWSA-N	259.349	3.381	30	40	CGEB	
C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1	15986862	LABPTVBJROJJKY-ATVHPVEESA-N	252.317	3.405	30	40	CGEB	
Cc1nnc(S[C@H]2/C(=N/O)Cc3ccccc32)s1	16363441	OSTHXOIZQRBQSE-HGLKBHAMSA-N	277.374	3.066	30	40	CGEB	
C[C@H]1Cc2ccccc2N1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16609750	AYBIJGOQKAFTNJ-DZDWMRSWSA-N	256.349	3.066	30	40	CGEB	
O=C(c1cc(F)c(F)cc1F)C(F)(F)C(F)(F)F	236156431	PILYHIDYTWAMJI-UHFFFAOYSA-N	278.098	3.484	30	40	CGEB	
C[C@@H]1c2ccsc2CCN1C(=O)c1cccc(C#N)c1	7829926	ZHMUHSLFVOPHHC-LLVKDONJSA-N	282.368	3.379	30	40	CGEB	
C=C(C)CN(CC)C(=O)CN(C)[C@H]1CCc2ccccc21	40050000	PITJLBGIIMUWEC-KRWDZBQOSA-N	286.419	3.030	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2cccc(C#N)c2)c1	32831444	NGGVLMZISOGVOE-UHFFFAOYSA-N	262.272	3.074	30	40	CGEB	
CC(C)(C)c1ccc(/C=C/C(O)=N/c2ncn[nH]2)cc1	461367	KBHPCFKRKIXTLU-RMKNXTFCSA-N	270.336	3.404	30	40	CGEB	
N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1	536106	OZYFPYKYSRZDLS-UHFFFAOYSA-N	271.295	3.343	30	40	CGEB	
c1ccc2c(c1)[nH]c1nc(NN=C3CCCCC3)nnc12	6557799	LUDHRFXSJQCFKW-UHFFFAOYSA-N	280.335	3.238	30	40	CGEB	
N#CCN(C(=O)c1ccc(Oc2cccnc2)cc1)C1CC1	58289918	NUDNLOKNNDNQPY-UHFFFAOYSA-N	293.326	3.002	30	40	CGEB	
O=C(O)CCCCC/N=C1/CCc2ccccc2N1	2313899	MFHOZHNRKURQCA-UHFFFAOYSA-N	260.337	3.088	30	40	CGEB	
C=CCSc1nnc(/N=C2\CCCCCN2)s1	2659645	RDFWCFGHRLLEFH-UHFFFAOYSA-N	268.411	3.010	30	40	CGEB	
CCN(CC)c1ccc(/C=N/Nc2ccccn2)c(O)c1	6246413	PWLNHUJUYFZKKZ-LDADJPATSA-N	284.363	3.079	30	40	CGEB	
C=C(Cl)COC(=O)c1ccc(Br)c(O)c1	95432686	ZOXJNUXFGVJGFA-UHFFFAOYSA-N	291.528	3.064	30	40	CGEB	
C[C@@](O)(CNc1ccc(C#N)cc1F)c1ccsc1	77236563	JAJSQTMQRSTQFG-CQSZACIVSA-N	276.336	3.078	30	40	CGEB	
CC(C)[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	89228907	BSLWZNQANNVSBF-HNNXBMFYSA-N	273.332	3.136	30	40	CGEB	
N#Cc1c(C2CCCC2)nn(Cc2ccccc2F)c1N	225840900	HSAZKRJWHMZYIO-UHFFFAOYSA-N	284.338	3.182	30	40	CGEB	
CCN(CC)c1ccc(/C=N/Nc2ccncc2)cc1	6391870	CRVLOBSBNGIAEW-QGOAFFKASA-N	268.364	3.374	30	40	CGEB	
O=C1/C(=C\NCc2ccncc2)Sc2ccccc21	100981941	MKDBUMUWDLCWHY-GXDHUFHOSA-N	268.341	3.001	30	40	CGEB	
N#Cc1c(N)nc(-c2ccc(F)cc2)c2c1CCCC2	20601898	URYMFFZYNNGGSD-UHFFFAOYSA-N	267.307	3.220	30	40	CGEB	
Cc1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1	2772425	OHVVMHRVCVAEGP-UHFFFAOYSA-N	279.255	3.439	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)Nc1cccc2ccccc12	42249209	WKUXETYZVYMDHY-LBPRGKRZSA-N	267.332	3.463	30	40	CGEB	
CN1/C(=C\C(=O)c2ccccc2)Nc2ccccc21	105499798	JNMWICFCQJJIES-WJDWOHSUSA-N	250.301	3.273	30	40	CGEB	
CCc1cc2c(=O)n(CC)c(S[C@H](C)C#N)nc2s1	8921126	DPACOBLFJVAQCX-MRVPVSSYSA-N	293.417	3.044	30	40	CGEB	
Cc1ccc(-c2nnc(SC[C@H](C)C#N)n2C)cc1	8312147	MWPUPUWLPJWQRZ-LLVKDONJSA-N	272.377	3.042	30	40	CGEB	
C=CCNC(=O)c1cc(OC(C)C)c2ccoc2c1	72240210	DXZVYZBMRQGAKY-UHFFFAOYSA-N	259.305	3.136	30	40	CGEB	
N#Cc1ncoc1N/N=C/c1cccc2ccccc12	26770258	PLBSHSUJCUFITP-GIJQJNRQSA-N	262.272	3.145	30	40	CGEB	
Cc1cc(C=NO)c(C)n1-c1ccc(Cl)c(C(=O)O)c1	408944420	MKEDTUGENCAJJI-UHFFFAOYSA-N	292.722	3.254	30	40	CGEB	
Cc1cc(C#N)c(C)n1-c1cc(C(=O)O)ccc1Cl	223716621	MDQMXLGHQADUDS-UHFFFAOYSA-N	274.707	3.317	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCc2cccnc2)c1	225332564	DBUJBZPZQVWEDN-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
Cc1cccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)c1	256046895	ISRHDDZYGRTQOR-UHFFFAOYSA-N	295.390	3.216	30	40	CGEB	
CN(C)c1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1	16186529	YUZSMQHWGMNHBR-UHFFFAOYSA-N	290.326	3.341	30	40	CGEB	
Oc1ccccc1/C=N\n1c(-c2ccccc2)n[nH]c1=S	19808758	UUJUTEUHFBPDJR-YBEGLDIGSA-N	296.355	3.195	30	40	CGEB	
C#CCCCCCCCCCCC[C@@H](O)C[C@H](O)CO	3979024	OHLQBKZXSJYBMK-SJORKVTESA-N	284.440	3.015	30	40	CGEB	endogenous,in-man
CO/N=C(/CN1CCCCC1)c1ccc(Cl)cc1	20388039	CKBWNTMAXHZJQJ-PEZBUJJGSA-N	266.772	3.176	30	40	CGEB	
Cc1cccn2cc(CN(C)Cc3ccc(C#N)cc3)nc12	51401116	VZRJZHIQYODLBT-UHFFFAOYSA-N	290.370	3.146	30	40	CGEB	
O=C(/C=C/c1ccccc1F)C(=O)c1ccccc1	79023876	RCHVBQGHQIYYOC-ZHACJKMWSA-N	254.260	3.291	30	40	CGEB	
Cc1ccc(C(=O)Nc2nc(Cl)c(C#N)s2)cc1	4107460	WAKHPZKFBZQIJK-UHFFFAOYSA-N	277.736	3.229	30	40	CGEB	
COc1ccccc1/C=C/C(=O)Nc1ccc(C#N)cc1	6848903	ZHZXPIFVFXPTJI-DHZHZOJOSA-N	278.311	3.219	30	40	CGEB	
CC(C)(C)c1nc(C#N)c(NCCc2ccccc2)o1	27663497	DWGHVTCYGDPXKE-UHFFFAOYSA-N	269.348	3.498	30	40	CGEB	
CN(C)c1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1	101641729	RLDPRVKBHPQKIK-WJDWOHSUSA-N	269.304	3.411	30	40	CGEB	
CC[C@H](C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O	3410478	XQKDWOZTCSCTKC-QWRGUYRKSA-N	287.388	3.372	30	40	CGEB	
Cc1cccc2cc(/C=N/n3c(C)nnc3C)c(Cl)nc12	3456774	KEYVXRYENOSAQQ-CAOOACKPSA-N	299.765	3.287	30	40	CGEB	
COc1ccccc1C[C@@H](C)Nc1ccc(C#N)cn1	48566284	OZAPURDGYSUGQU-GFCCVEGCSA-N	267.332	3.005	30	40	CGEB	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO	4127857	YAUKSCGKZYUZRH-HBUWYVDXSA-N	296.414	3.272	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)COc1cccc2ccccc12	6010671	GMEAYJRALBGSHV-SFHVURJKSA-N	296.370	3.273	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2ccccc2C(=O)O)C1=O	13751628	LXXQIYRAYSJELL-QLWWJYNRSA-N	259.305	3.070	30	40	CGEB	
Cc1c(/C=C/c2ccc3ccccc3c2)n[nH]c(=O)c1C#N	7324941	YSFNUMCRLZHDJR-VQHVLOKHSA-N	287.322	3.274	30	40	CGEB	
CC(C)c1noc([C@H](C)Oc2ccc(C#N)cc2)n1	75147227	DNPZKHKUTJPNQD-JTQLQIEISA-N	257.293	3.205	30	40	CGEB	
CN(C)c1ccc(/C=C2/C(=O)C(=O)c3ccccc32)cc1	33387964	PNERSGIZCNVWLH-LFIBNONCSA-N	277.323	3.059	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)Nc1ccc(OCC2CC2)cc1	86295842	YKZLHEVSCKJCCL-LBPRGKRZSA-N	287.363	3.241	30	40	CGEB	
COc1cc2c(Cl)c(C#N)cnc2cc1Cl	256049747	BGGSIJDIPBBNOF-UHFFFAOYSA-N	253.088	3.422	30	40	CGEB	
CCCOc1cccc(C(=O)[C@@H](C#N)c2ccccn2)c1	49457613	KETZBSMIDQXVRC-HNNXBMFYSA-N	280.327	3.360	30	40	CGEB	
CCn1c2ccccc2c2nnc(SCCCC#N)nc21	5490587	PGIKDEFGFDRDJL-UHFFFAOYSA-N	297.387	3.395	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](C(F)(F)F)C1	5688339	OXURTGORONWHSZ-JTQLQIEISA-N	299.252	3.245	30	40	CGEB	
N#Cc1ccc(Oc2ccccc2C#N)c([N+](=O)[O-])c1	12818056	ZUZCFMDOIUKLSJ-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
CN(C)c1ccc(/C=N\Nc2nc3ccccc3o2)cc1	30922319	MMXGXIVVWSANMS-BOPFTXTBSA-N	280.331	3.340	30	40	CGEB	
O=C1/C(=C\c2ccc(F)cc2)COc2ccccc21	33317446	OARINDURVVFBCQ-XFXZXTDPSA-N	254.260	3.484	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1	41636847	QHNVZHVGRURBHT-UHFFFAOYSA-N	297.788	3.184	30	40	CGEB	
N#CCc1ccc(NC(=S)NCCc2ccccc2)cc1	7369103	OEKBOLQMFJTGKB-UHFFFAOYSA-N	295.411	3.282	30	40	CGEB	
C(=N\[C@H]1CCCC[C@H]1/N=C/c1ccccn1)\c1ccccn1	104227905	VYIMTYRAXWNXFU-BUPOENCDSA-N	292.386	3.326	30	40	CGEB	
N#Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1	2626807	FOABDGKFSKGPAI-UHFFFAOYSA-N	277.279	3.244	30	40	CGEB	
C[C@H](SCC(=O)NCCC#N)c1ccccc1Cl	49065064	USCCXLBXGMZVKS-JTQLQIEISA-N	282.796	3.164	30	40	CGEB	
CC(C)n1ccc(Cn2nc(C#N)c3cc(Cl)ccc32)n1	95402964	RWANMVATKGTCLD-UHFFFAOYSA-N	299.765	3.387	30	40	CGEB	
C#CC[C@@H](OC(=O)c1ccccc1F)c1ccccn1	71905059	MROCDKIBXOSXKL-OAHLLOKOSA-N	269.275	3.142	30	40	CGEB	
C[C@@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O	8535391	QLPMAWYKQDNROK-YFKPBYRVSA-N	275.160	3.232	30	40	CGEB	
COc1ccc(C)cc1[C@H](C)NCc1cc(C#N)n(C)c1C	39985612	VIXOHFFRKOGMRN-ZDUSSCGKSA-N	297.402	3.373	30	40	CGEB	
CCc1c(C#N)cc(C(C)=O)n1Cc1ccccc1	78404485	GZRUGSSKXBCVSN-UHFFFAOYSA-N	252.317	3.173	30	40	CGEB	
CCOc1ccccc1NC(=O)[C@H](C#N)Cc1ccc(C)o1	96346597	YKOYJMCPZBOMOQ-ZDUSSCGKSA-N	298.342	3.308	30	40	CGEB	
COC(=O)[C@@H]1O[C@]1(c1ccccc1)c1ccc(C)cc1C	91353038	PKTDWCZEQBLOLA-FUHWJXTLSA-N	282.339	3.119	30	40	CGEB	
CC(C)c1ccc2c(c1)C(=O)/C(=C\c1csnn1)CO2	48986304	WMLIKZSDWYTAGB-WZUFQYTHSA-N	286.356	3.320	30	40	CGEB	
Cc1ccc(-c2n[nH]c(SCCCC#N)n2)cc1	10278838	INDLKKQTVPNEDV-UHFFFAOYSA-N	258.350	3.176	30	40	CGEB	
Cc1cccc(-c2nc(COc3ccc(C#N)cc3)no2)c1	32322110	FVEHBQOEAVYPTD-UHFFFAOYSA-N	291.310	3.496	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])cnc1NCCC1CCCCC1	32830013	SOHSLCDDZABYKP-UHFFFAOYSA-N	274.324	3.244	30	40	CGEB	
Cn1c([C@H](C#N)C(=O)c2cccs2)nc2ccccc21	1238807	YVCQRHRZUFNSTF-SNVBAGLBSA-N	281.340	3.125	30	40	CGEB	
Cc1ccc2c(c1)NC(=C1C(=O)c3ccccc3C1=O)N2	100943114	KEGCPAKBCRTOHF-UHFFFAOYSA-N	276.295	3.123	30	40	CGEB	
C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1	13111776	CWLYHECOFXRVKJ-WJDWOHSUSA-N	274.345	3.127	30	40	CGEB	
Cc1ccc(C#N)c(SCc2ccc(C#N)cc2)n1	5895875	TXACGWIZOCMBRS-UHFFFAOYSA-N	265.341	3.426	30	40	CGEB	
Cc1ccc(NCC(=O)Nc2ccc(CC#N)cc2)c(F)c1	15319381	QVGUQVGQJAMYOZ-UHFFFAOYSA-N	297.333	3.251	30	40	CGEB	
C[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl	7046574	SPHWTEVDESBSOE-QMMMGPOBSA-N	290.779	3.437	30	40	CGEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccccc1	7380805	KIASIAGIWBRTNO-AWEZNQCLSA-N	293.370	3.017	30	40	CGEB	
C#CC[C@@H](CC)NC(=O)N(C1CC1)[C@H](C)c1ccco1	86424166	ZPROJGMHPREDAD-CHWSQXEVSA-N	274.364	3.317	30	40	CGEB	
C=CCc1cc(C(=O)NCCCCC)ccc1OC	408705495	HAQYUFUCKPMORO-UHFFFAOYSA-N	261.365	3.344	30	40	CGEB	
C#CCCCCC(=O)N(CC)c1ccc(C#N)cc1	121286000	IBAJXZJOWRZBHN-UHFFFAOYSA-N	254.333	3.105	30	40	CGEB	
C=CCCC(=O)N[C@H]1CCN(Cc2ccccc2)[C@H](C)C1	79558313	OLKHVIWAARTYGR-WBVHZDCISA-N	286.419	3.122	30	40	CGEB	
COc1ccccc1/C=C1\C(=O)ON=C1c1cccs1	12371704	JNDHOZBNXXWHTJ-LUAWRHEFSA-N	285.324	3.101	30	40	CGEB	
C=CCC[C@H]1[N@@](S(=O)(=O)c2ccc(C)cc2)C1(C)C	2049251850	YHBBEILYFKAHKH-GDBMZVCRSA-N	279.405	3.113	30	40	CGEB	
CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1	12413205	DYUDRWPTYABREU-CXUHLZMHSA-N	286.287	3.319	30	40	CGEB	
N#Cc1ccc(CN2CCC(Oc3nccs3)CC2)cc1	2086884715	MZFZPBARIFRTOI-UHFFFAOYSA-N	299.399	3.058	30	40	CGEB	
Cc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2	100916842	URGXVVUPNVVXMR-QGOAFFKASA-N	269.348	3.331	30	40	CGEB	
N#CCCn1cc(/C=C/C(=O)N2CCCC2)c2ccccc21	32975573	RZXSKOVBHBWYAQ-CMDGGOBGSA-N	293.370	3.191	30	40	CGEB	
CCCCOC(=O)[C@@H]1O[C@]1(C)c1ccc(Cl)cc1	1733601	OOILOJXNDUTCRS-GXTWGEPZSA-N	268.740	3.297	30	40	CGEB	
N#Cc1ccc(OCCCOc2ccccc2)cc1	1750888	SCDIVQQIJXIFKD-UHFFFAOYSA-N	253.301	3.406	30	40	CGEB	
CC[C@H](CC(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]	2042257	OZLLKPBJUXSZOV-SCSAIBSYSA-N	271.132	3.265	30	40	CGEB	
C=CCN1C(=O)/C(=C\c2ccccc2)SC1=S	4769287	BPBFNQGVSCDDTI-PKNBQFBNSA-N	261.371	3.074	30	40	CGEB	
CCCCCCCc1ccc(C(=O)NCCCO)cc1	100984499	XGAUYJYMRPAVNJ-UHFFFAOYSA-N	277.408	3.312	30	40	CGEB	
O/N=C1/C(c2c[nH]c3ccccc23)=Nc2ccccc21	104080338	XAAWBVZEDORGKZ-KNTRCKAVSA-N	261.284	3.481	30	40	CGEB	
COc1ccccc1NC(=O)N(CC#N)c1ccccc1	3383179	LQFWKATXMITENP-UHFFFAOYSA-N	281.315	3.257	30	40	CGEB	
CCC(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4353144	JSDIYPWOZUVCKW-UHFFFAOYSA-N	266.257	3.091	30	40	CGEB	
COn1c(-c2ccccc2)cc2cc(C#N)c(C#N)cc21	66091587	JUPWHOTWPYQEJB-UHFFFAOYSA-N	273.295	3.110	30	40	CGEB	
CC(/C=N\Nc1ccc([N+](=O)[O-])cn1)=C/c1ccccc1	31342720	QWRVHDRWRVWUEQ-ABYSCFCFSA-N	282.303	3.491	30	40	CGEB	
COc1ccc(-c2ccnc(Cl)c2C#N)cc1OC	49868476	VNNHGLHYBKSUJI-UHFFFAOYSA-N	274.707	3.291	30	40	CGEB	
CCn1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1	96118980	CZUDVEBHAQGYIM-UKTHLTGXSA-N	252.317	3.034	30	40	CGEB	
CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1	28637	AICSVHKDXCXLGP-UOHONPKESA-N	295.386	3.491	30	40	CGEB	
C=CCCC(=O)N1CCS[C@H](c2ccco2)CC1	219370854	UTULWYMJCBTFIH-ZDUSSCGKSA-N	265.378	3.252	30	40	CGEB	
N#Cc1c(S)nc(N2CCCCC2)c2c1CCCC2	18204262	NPIDKNMRDDUJQH-UHFFFAOYSA-N	273.405	3.111	30	40	CGEB	
C/C(=N\Cc1ccccn1)c1cc2ccccc2oc1=O	5260592	LPQHLYGMZPNGKT-XDHOZWIPSA-N	278.311	3.197	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C#N)cc1F	14258312	PKWRLDHIMYCWIH-UHFFFAOYSA-N	299.261	3.166	30	40	CGEB	
CCOC(=O)[C@@H]1S/C(=N\c2ccc(Cl)cc2)N=C1C	17196479	LOZSLWPMGHHHHK-KDUNNAQNSA-N	296.779	3.467	30	40	CGEB	
COc1ccc(/C=C(/C(C)=O)C(=O)Nc2ccccc2)cc1	5601723	SVLZHKVIXNBQKB-ATVHPVEESA-N	295.338	3.306	30	40	CGEB	
COc1ccc(/C=N/c2nc3ccccc3n2C)c(O)c1	100565531	DXMLMIBFHMSDRM-LICLKQGHSA-N	281.315	3.038	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccoc1	23881881	RGHQOXCXGSPUBU-UHFFFAOYSA-N	288.306	3.327	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1ccc(OC(F)F)cc1	12769891	DTBLVGZYCXIXOL-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
CC1(C)CC(=O)C/C(=N/c2ccc([N+](=O)[O-])cc2)C1	103016198	RIYFRZMLRBXDLT-PTNGSMBKSA-N	260.293	3.447	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cn1	14176054	IXRDDSHHJAGHGS-AATRIKPKSA-N	280.249	3.335	30	40	CGEB	
C#CCN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O	15012729	VMGVWIOFFQMQMA-XFXZXTDPSA-N	289.381	3.078	30	40	CGEB	
CCc1ccc(Oc2ncccc2C#N)c([N+](=O)[O-])c1	70497696	SZEFDVWTQSFAQH-UHFFFAOYSA-N	269.260	3.216	30	40	CGEB	
CC1(C)C[C@H](N(CC#N)Cc2ccccc2)C(C)(C)O1	95992734	RIQBCWJUCPCJAC-HNNXBMFYSA-N	272.392	3.358	30	40	CGEB	
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	346873	DFDZATIUTSXUPX-UHFFFAOYSA-N	279.251	3.057	30	40	CGEB	biogenic
C=CCN1C(=O)S/C(=C\Nc2cccc(C)c2)C1=O	36636235	OXGQTBZSXOSAMR-XFXZXTDPSA-N	274.345	3.130	30	40	CGEB	
CC(C)c1nc(SCc2ccccc2)nc(N)c1C#N	225892331	PVSQHQFHVCRKDF-UHFFFAOYSA-N	284.388	3.346	30	40	CGEB	
CCCOc1ccc(NC(=O)C(C)(C)OCC)c(C#N)c1	225814193	HNSMIHFRDSJIJY-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)F	1565660568	STXAQJKBRKIDGT-UHFFFAOYSA-N	284.171	3.205	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CC1(N)CCC1	94294375	GATBMQDKZMGQEF-UHFFFAOYSA-N	298.839	3.188	30	40	CGEB	
COc1ccc(C#N)cc1OCc1ccccc1F	11891355	GPEDVQGLWXFVSQ-UHFFFAOYSA-N	257.264	3.285	30	40	CGEB	
COc1ccc([C@H](C#N)N2CCCCCC2)cc1OC	49949609	MZRSFPTVRWTHLA-AWEZNQCLSA-N	274.364	3.144	30	40	CGEB	
COc1ccc(O)c(/C=N/Nc2ccccc2C)c1	5620278	FDZXJRZAGDTLFK-MHWRWJLKSA-N	256.305	3.155	30	40	CGEB	
Cc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1C	101643067	JPAQYNJVHMPLNH-GDNBJRDFSA-N	293.322	3.401	30	40	CGEB	biogenic,in-vitro
Cc1cccc(Sc2nccc(N(C)C)c2C#N)c1	20405690	KMPNUUBGNMLGRO-UHFFFAOYSA-N	269.373	3.479	30	40	CGEB	
Cc1cccc(C)c1NC(=O)C(=O)[C@H](C#N)c1ccccc1	1624363	URXKGWJADXWZPL-OAHLLOKOSA-N	292.338	3.118	30	40	CGEB	
N#Cc1c(-c2ccccc2)nn(Cc2ccccc2)c1N	979466	WKRJANVMIXALQQ-UHFFFAOYSA-N	274.327	3.052	30	40	CGEB	
O=C(/C=N\O)Nc1cc(Cl)c(Cl)cc1Cl	104139604	NPRMLBHENAYKIM-BASWHVEKSA-N	267.499	3.045	30	40	CGEB	
CC(=O)N1/C(=N/c2ccccc2C)SCC1(C)C	3287414	ISRAWIIDVRMPLS-SQFISAMPSA-N	262.378	3.356	30	40	CGEB	
COc1ccc(C/N=C/c2ccccc2O)c(OC)c1	48627772	WKKZVSATWUBPHF-LICLKQGHSA-N	271.316	3.029	30	40	CGEB	
Cc1cc(OCc2cc(C#N)ccc2F)ccc1N	19402677	BMILISMDYGOEKA-UHFFFAOYSA-N	256.280	3.167	30	40	CGEB	in-vitro
COc1ccc(C(=O)O/N=C2/CCCc3occc32)cc1	6181841	MEKBGLBLIDKWML-VKAVYKQESA-N	285.299	3.186	30	40	CGEB	
Cc1noc(C(F)(F)F)c1C(=O)Nc1cccc(C#N)c1	76092398	DPRHZGNEPQPGRW-UHFFFAOYSA-N	295.220	3.126	30	40	CGEB	
CC(C)c1csc([C@H](C#N)C(=O)c2cscn2)n1	76094857	MOKHUOQVCUEOMZ-MRVPVSSYSA-N	277.374	3.213	30	40	CGEB	
CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1	79159800	STEZZNHIDQQPSW-UHFFFAOYSA-N	299.761	3.183	30	40	CGEB	
N#Cc1c(-c2ccco2)cc(N)n2c1nc1ccccc12	5338692	NBDPRODEBMFQAN-UHFFFAOYSA-N	274.283	3.201	30	40	CGEB	
CN(C)C(=O)c1ccc(CNc2cccc(F)c2C#N)cc1	40050417	OYJZVNYGYIAVMF-UHFFFAOYSA-N	297.333	3.011	30	40	CGEB	
COc1ccc(C(=O)/C=C/C(=O)c2ccc(OC)cc2)cc1	155634	CEXKMZRIOMSVLG-VAWYXSNFSA-N	296.322	3.326	30	40	CGEB	
C=CCOCCCC(=O)N1[C@H]2CC[C@H]1c1ccccc12	101347427	JMYKCKOVUVYKOA-HOTGVXAUSA-N	271.360	3.388	30	40	CGEB	
CNC(=O)c1ccc(/C=C/C(=O)c2ccccc2C)cc1	32760960	RTWMZWVOUDJRKJ-FMIVXFBMSA-N	279.339	3.251	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1ccc(Cl)cc1	112717	SMDZPUUENODYML-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
OC1(C#Cc2c(F)c(F)c(F)c(F)c2F)CCCCC1	2775742	VIHYNBZGTTZROJ-UHFFFAOYSA-N	290.231	3.429	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)cc1C	103504250	UBDAUIJYYZPCGS-INIZCTEOSA-N	292.338	3.265	30	40	CGEB	
Cc1ccccc1[C@H](OC[C@@H]1CO1)c1ccccc1	3389596	HSWANLPNPVOYOV-DOTOQJQBSA-N	254.329	3.500	30	40	CGEB	
COc1ccc([C@](C#N)(CCC#N)C(C)C)cc1OC	34109761	RSTPHKRGPMBLJJ-INIZCTEOSA-N	272.348	3.425	30	40	CGEB	in-vitro
N#Cc1ncn(CC(=O)c2ccc(C3CCCCC3)cc2)n1	14143460	QGUBDHZMGLNXBT-UHFFFAOYSA-N	294.358	3.080	30	40	CGEB	
C=C(C)CN1CCCC[C@@H]1[C@@H](C)NC(=O)OC(C)(C)C	72313355	MDUMYHBWIYJQRA-ZIAGYGMSSA-N	282.428	3.330	30	40	CGEB	
Cc1ccccc1COc1ccccc1C(=O)OCC#N	39569843	JZGZIANWRCWUBO-UHFFFAOYSA-N	281.311	3.254	30	40	CGEB	
N#Cc1ccc(NCCCOC[C@@H]2CCOC2)cc1Cl	77229497	IARDTHZTXUMERR-LBPRGKRZSA-N	294.782	3.067	30	40	CGEB	
CC1(C)OB(c2cnc(C3CCCC3)s2)OC1(C)C	198091631	GJUUKYCTSQKWEM-UHFFFAOYSA-N	279.214	3.100	30	40	CGEB	
CCCS(=O)(=O)/N=C(\O)CCc1ccc(Cl)s1	96416202	LGSURVFWDPGKNV-UHFFFAOYSA-N	295.813	3.030	30	40	CGEB	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12	263638401	UPNVKIZABMRHNR-BZUAXINKSA-N	290.359	3.092	30	40	CGEB	biogenic,in-vitro
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1Nc1ccc(Cl)cc1	5944956	QWPSSFODOYNRHA-OMBIKFPVSA-N	250.729	3.381	30	40	CGEB	
Oc1ccccc1/C=N\Nc1nc2ccccc2s1	16672850	MKWMJLJVBCWMHC-DHDCSXOGSA-N	269.329	3.448	30	40	CGEB	
CN1C(=O)/C(=N/c2cccc(Cl)c2)c2ccccc21	5510333	FTIIYUIEZLDJCE-SAPNQHFASA-N	270.719	3.437	30	40	CGEB	
CCOC(=O)[C@H](C)/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C	245239177	GEGBQHOGUACZJJ-SZKYCQAYSA-N	264.365	3.137	30	40	CGEB	
O=C(O)COc1ccc(/C=C\C(=O)c2ccccc2)cc1	13406554	RAWOIFJFAZJKMJ-FLIBITNWSA-N	282.295	3.046	30	40	CGEB	
N#Cc1cc(Nc2ccccc2)c([N+](=O)[O-])cc1C#N	4867380	ACQAOVIURGLROU-UHFFFAOYSA-N	264.244	3.082	30	40	CGEB	
C#Cc1cccc(NC(=O)NC2CCC(C)CC2)c1	43986162	AADWJCQEKQHYIZ-UHFFFAOYSA-N	256.349	3.368	30	40	CGEB	
C=CCNC(=S)Nc1ccc(Cl)cc1Cl	3203447	WBMIVZIWCSLCFV-UHFFFAOYSA-N	261.177	3.466	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCSc3ccccc32)c1	57995080	PRNWNONLSGQVBN-UHFFFAOYSA-N	280.352	3.311	30	40	CGEB	
N#Cc1ccc(Cn2cnc3ccccc32)c(F)c1	10517122	NNKVBMXTBAREEL-UHFFFAOYSA-N	251.264	3.095	30	40	CGEB	
Cc1cc(C)nc(NC=C2C(=O)c3ccccc3C2=O)c1	2561941	CTGPJFRWYSVNJY-UHFFFAOYSA-N	278.311	3.073	30	40	CGEB	
C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	4170677	RDDSYYOLUXPPFA-UHFFFAOYSA-N	288.302	3.161	30	40	CGEB	
C=CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O	4424291	CQTMNACJQGGQRV-UHFFFAOYSA-N	271.703	3.275	30	40	CGEB	
CCCCCCOc1ccc(/C=N/NC(=S)NC)cc1	6427224	VQYGOIPWZIOLJH-SFQUDFHCSA-N	293.436	3.074	30	40	CGEB	
CCS[C@@H]1CCCCN(c2nnc(C)c(C)c2C#N)C1	71899609	GVZAAIBTQXOSJN-CYBMUJFWSA-N	290.436	3.077	30	40	CGEB	
N#CCCN(Cc1ccco1)Cc1ccc(C#N)cc1F	95406650	RCQZKAVFSZSTGW-UHFFFAOYSA-N	283.306	3.206	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2cccc(N(C)C)c2)n1	390833630	KNPLKBVDQMMBMW-CYBMUJFWSA-N	285.372	3.008	30	40	CGEB	
CCOC(=O)/C(=C/c1ccco1)C(=O)c1ccccc1	5828105	QEHPDNLWXUDANC-SDNWHVSQSA-N	270.284	3.109	30	40	CGEB	
O/N=C(/C[n+]1ccccc1)c1ccc2ccccc2c1	4777794	HUNZGOWVHNGKDJ-ZCXUNETKSA-O	263.320	3.006	30	40	CGEB	
C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(C)nc1C	1406816	VMFUKXBHQLYRIG-RQZCQDPDSA-N	292.335	3.480	30	40	CGEB	
N#Cc1cccc(NC(=O)/C=C/c2ccsc2)c1	12621636	ADBPJQXRGWFUHM-SNAWJCMRSA-N	254.314	3.272	30	40	CGEB	
COc1ccc(/C=N/c2ccccc2)cc1C(=O)O	100287276	BKXZDAPPAPRYAF-MHWRWJLKSA-N	255.273	3.144	30	40	CGEB	
Cc1cc(C(=O)N(C)[C@H](C)C#N)c(C)n1-c1ccccc1F	58046137	IKTHLMGOSSBNPP-GFCCVEGCSA-N	299.349	3.217	30	40	CGEB	
C=CCN(Cc1cc(Br)ccc1F)C(C)=O	58405156	WUDAUBOOYQWMAF-UHFFFAOYSA-N	286.144	3.123	30	40	CGEB	
C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1	19320685	LNWADIFWWOVXBQ-UHFFFAOYSA-N	298.430	3.298	30	40	CGEB	
Fc1ccccc1/C=N/Nc1nncc(-c2ccccc2)n1	4477899	ONAOFZBDOHLIMG-VCHYOVAHSA-N	293.305	3.124	30	40	CGEB	
CC(C)C[C@H](C#N)NC(=O)CCc1c[nH]c2ccccc12	69417190	WTUXSRQDZWXIAM-CQSZACIVSA-N	283.375	3.155	30	40	CGEB	
Cc1cc(C(=O)NCC#N)sc1-c1ccc(F)cc1	69520372	XSRXEKFUVWAQTD-UHFFFAOYSA-N	274.320	3.116	30	40	CGEB	
CC[C@H](C#N)NC(=O)c1cc(C2CC2)nc2ccccc12	69633290	BFRVEKXGWINITC-GFCCVEGCSA-N	279.343	3.144	30	40	CGEB	
CCO/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	17696031	OJSPVLTWWVXHAK-NTEUORMPSA-N	260.249	3.225	30	40	CGEB	
N#Cc1ccc(OCc2ccccc2Cl)c(N)c1	35674937	CGYHBYDMRFIPHW-UHFFFAOYSA-N	258.708	3.373	30	40	CGEB	
N#Cc1nc(-c2cc(Cl)cc(Cl)c2)oc1N	39320658	CXNUSEUPQBJCOC-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	
N#CCCN(CC(F)(F)F)C(=O)/C=C/c1ccccc1	80857519	IVFYWVFSDSKPOX-BQYQJAHWSA-N	282.265	3.004	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)o1	45615900	WLNTYOSIXMERDL-VOTSOKGWSA-N	257.245	3.392	30	40	CGEB	
CCN(Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345274	LFTHKQZHIHKPEK-CLRCXASVSA-N	258.365	3.137	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/c2cccc(F)c2)c1	14360436	JCNYUBQERPONAN-CXUHLZMHSA-N	274.251	3.285	30	40	CGEB	
Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1	6479679	XFOPZIQYPITAGT-IUMGADTDSA-N	297.383	3.434	30	40	CGEB	
CCC/C(Cl)=N/OC(=O)Nc1ccc(C(=O)OC)cc1	100719359	LCJODHVUDRYCDS-WJDWOHSUSA-N	298.726	3.374	30	40	CGEB	
CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N	20130159	MVIAZFYLBOPNSO-UHFFFAOYSA-N	294.383	3.495	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccco1)C2	2843755	GBUMTCKNBACGGE-LRDDRELGSA-N	259.349	3.278	30	40	CGEB	
N#Cc1c(O)nc(C2CC2)c(Cl)c1C(F)(F)F	22995886	RFOJMEFNCVUACY-UHFFFAOYSA-N	262.618	3.208	30	40	CGEB	
Cc1cccc(C)c1NC(=O)C(=O)[C@@H](C#N)c1ccccc1	6491220	URXKGWJADXWZPL-HNNXBMFYSA-N	292.338	3.118	30	40	CGEB	
CCOc1ccc(C(=O)/C=C(\O)c2cccnc2)cc1	103712981	DCRGCBBYYKHULF-YBEGLDIGSA-N	269.300	3.262	30	40	CGEB	
Cc1nnc(NCCc2c[nH]c3ccccc23)c(C#N)c1C	24052792	ISKUAESTTGILNY-UHFFFAOYSA-N	291.358	3.101	30	40	CGEB	
CCN(CC)[C@@H](CNc1ncccc1C#N)c1ccco1	58180362	PWWMSCDIWWSJHO-AWEZNQCLSA-N	284.363	3.041	30	40	CGEB	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@H]3C(=O)O	25558091	IFYWTLQMNWNCFH-KCMWZYNZSA-N	284.355	3.122	30	40	CGEB	
N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@H]1CC=CCC1	20638084	IZICIDBAFGBQMG-HUBLWGQQSA-N	292.342	3.026	30	40	CGEB	
CCc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1	9112609	XOLWFRRTPSRZED-UHFFFAOYSA-N	289.722	3.323	30	40	CGEB	
CN(C)[C@@]12CCC[C@@H](C1)C1=C(CC(C)(C)CC1=O)O2	68564712	KGQZJPZLQQNUMF-MEDUHNTESA-N	263.381	3.108	30	40	CGEB	
Cc1coc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc12	307464792	HKXJKROOYQIIJV-UHFFFAOYSA-N	276.116	3.180	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2cccc([N+](=O)[O-])c2)C1=O	409179180	QGFXXWXHUOIKFV-RGAIUGGKSA-N	260.293	3.280	30	40	CGEB	
O=C1N/C(=N/c2ccccc2F)S/C1=C/c1cccnc1	35648050	ZMZAKFXISTUENW-MDWZMJQESA-N	299.330	3.112	30	40	CGEB	
Cc1cc(NC(=O)OC(C)(C)C)c(F)cc1C#N	228961252	FTAINTWTGHBOPA-UHFFFAOYSA-N	250.273	3.353	30	40	CGEB	
Cc1ccc(O)c(C(=O)/C=C\c2ccc3c(c2)OCCO3)c1	33376662	JTRSQAFGGRNZFJ-UTCJRWHESA-N	296.322	3.368	30	40	CGEB	
N#Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1	3370672	KDVJWQXODLGVED-UHFFFAOYSA-N	284.746	3.184	30	40	CGEB	
N#Cc1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1	8161885	KXTIWHFOWNXWMA-GDBMZVCRSA-N	268.360	3.211	30	40	CGEB	
N#Cc1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12	354999	JFZHGOCYDMCOTA-UHFFFAOYSA-N	294.261	3.348	30	40	CGEB	
CC(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1	4176897	XMUUOLONFLVXPN-UHFFFAOYSA-N	264.284	3.013	30	40	CGEB	
O=C(/C=C/c1ccc(Br)cc1)C1CC1	160462	FTFKRKODZVLSHA-FPYGCLRLSA-N	251.123	3.441	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)c1	552666	ULHCZBYDULQPRZ-STQMWFEESA-N	297.358	3.135	30	40	CGEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCC1	65755	BJDDSPIMGHRFSL-UHFFFAOYSA-N	273.723	3.467	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)c1cc2c(s1)CCCCC2	42460142	SHQRHZDTYYNAHY-LLVKDONJSA-N	276.405	3.249	30	40	CGEB	
C(=N/N1CCOCC1)\c1cccc(Oc2ccccc2)c1	3260315	AXUBKJPNQZVCMC-NBVRZTHBSA-N	282.343	3.145	30	40	CGEB	
N#Cc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	4551224	DTNNKUWQDWNEQU-UHFFFAOYSA-N	284.231	3.118	30	40	CGEB	
COc1ccc(-c2csc3c(C#N)c(C)cc(=O)n23)cc1	6589237	FXRKCFBFBPFGFO-UHFFFAOYSA-N	296.351	3.217	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2CSCCS2)cc1Cl	75109955	DRKARVSAHQZWAL-LLVKDONJSA-N	284.837	3.472	30	40	CGEB	
Fc1cc(/C=N/c2ccccc2)ccc1N1CCOCC1	409129913	STYRYDGMSDLHIU-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
CC(=O)c1cnc2c(C#N)c(-c3ccc(C)cc3)nn2c1C	408925767	SXBOFZZXVHHQMR-UHFFFAOYSA-N	290.326	3.087	30	40	CGEB	
Cc1cccc(C(=O)Oc2cccc(/C=N/O)c2)c1	216943400	UORIWLPOJQVMHI-MHWRWJLKSA-N	255.273	3.022	30	40	CGEB	
C=C[C@](C)(CCOC)C(=O)N1CCC2(CCCC2)C1	189133650	VXYAPWCHZJCWHA-OAHLLOKOSA-N	265.397	3.008	30	40	CGEB	
CCC[C@H](C)CS(=O)(=O)/N=C(\O)[C@H]1CC=CCC1	79029214	GDLNTUGALRIVCN-RYUDHWBXSA-N	273.398	3.065	30	40	CGEB	
CCCCn1nc(Cc2cccc(C)c2)c(C#N)c1N	225832004	OHVJQEAZEMIEDN-UHFFFAOYSA-N	268.364	3.036	30	40	CGEB	
C[S@@](=O)c1ccc(CNc2ccc(F)cc2C#N)cc1	80246780	YZRKZURCXPKIIV-FQEVSTJZSA-N	288.347	3.047	30	40	CGEB	
CCOc1cccc([C@H](OC[C@H]2CO2)C(F)(F)F)c1	95096135	LTZQWNGFUNLXLF-NEPJUHHUSA-N	276.254	3.104	30	40	CGEB	
N#CCC(=O)c1c(Br)ccc(Cl)c1F	98210941	CFPVGDRNQWDFOX-UHFFFAOYSA-N	276.492	3.338	30	40	CGEB	
C(=N/c1ccc(N2CCOCC2)cc1)\c1ccsc1	1107590	IOFVKBRQSGCVBA-LFIBNONCSA-N	272.373	3.335	30	40	CGEB	
O=C1C=Cc2ccccc2/C1=C\Nc1ccccc1O	136856915	NADCEWZYITXLKJ-SDNWHVSQSA-N	263.296	3.441	30	40	CGEB	
C#CCOc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1	5826407	OUXDTLCQGRNNIP-QGZVFWFLSA-N	294.379	3.395	30	40	CGEB	
CCCCC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5734313	SJUYYAXVFFVQNX-JYRVWZFOSA-N	280.284	3.481	30	40	CGEB	
Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C)c1	13892855	MLPFLGRPMKUHCW-UHFFFAOYSA-N	295.298	3.285	30	40	CGEB	
Oc1ccccc1/C=N\N=C\c1cc(Cl)ccc1O	16919715	UZSNVMBNTIYVJG-VAQFQWRASA-N	274.707	3.204	30	40	CGEB	
CC(=O)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)CC1=O	207234111	RRUYIOGMYTWIGP-ZDUSSCGKSA-N	272.344	3.459	30	40	CGEB	
N#Cc1ccc(OCc2cccc3nsnc23)cc1	382024	PUUZFDGUNKABMZ-UHFFFAOYSA-N	267.313	3.142	30	40	CGEB	
C=CCNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2	32649661	RVONLAMNLOZGLG-UHFFFAOYSA-N	295.386	3.192	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	102320432	AFYBEEGIAVRIGH-UBHSHLNASA-N	285.343	3.299	30	40	CGEB	
ON=C1C[C@H]2CC3(C[C@H](C1)c1ccccc12)OCCO3	103128736	BPGQCYDEHPIOJN-RYUDHWBXSA-N	273.332	3.015	30	40	CGEB	
C=CC[C@]12CC(=O)CC[C@H]1c1ccc(OC)cc1C2=O	1630463	CXRDSDFDNUARSP-RDJZCZTQSA-N	270.328	3.291	30	40	CGEB	
CC[C@H](CC#N)NC(=O)c1csc2ccccc12	54177859	CDKDHDOIOLLRGW-SNVBAGLBSA-N	258.346	3.323	30	40	CGEB	
C[C@@H](/C=[N+](/[O-])Cc1ccccc1)OCc1ccccc1	100383900	QFUDRHWJVNDOTF-BRFSQIRFSA-N	269.344	3.373	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc1	11203723	KXGAVYATPCWHIO-KRWDZBQOSA-N	276.339	3.439	30	40	CGEB	
Cc1cccc(C)c1NC(=S)N/N=C1/CCn2cccc21	84225013	JOEKUYHJSGPGJY-AQTBWJFISA-N	298.415	3.199	30	40	CGEB	
N#C[C@@H](C(=O)c1cccc(F)c1)c1nc2ccccc2[nH]1	4370152	VEGSERBVCYUKDS-LBPRGKRZSA-N	279.274	3.192	30	40	CGEB	
CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O	9421002	GGTPJHFPCFDZRS-PXNMLYILSA-N	298.294	3.172	30	40	CGEB	
C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C)cc1	4872046	QOGPUTXKRNGYHH-QGOAFFKASA-N	254.337	3.238	30	40	CGEB	
C=C(C)CN(CC)Cc1nnc(-c2cccs2)o1	71805261	JBBRFNVOUVAOTJ-UHFFFAOYSA-N	263.366	3.196	30	40	CGEB	
Cc1cc2nnc(SCCC#N)n2c2ccccc12	8132937	IAERVIKJGAYGRW-UHFFFAOYSA-N	268.345	3.197	30	40	CGEB	
CCCCSCCC(=O)N[C@@H](C#N)c1ccsc1	95960757	DMOAGTLRYKLEGT-LBPRGKRZSA-N	282.434	3.352	30	40	CGEB	
CSc1c(Cl)cccc1NC(=O)NC[C@@H](C)C#N	95965046	OVAFYPYIYPRFTD-QMMMGPOBSA-N	283.784	3.343	30	40	CGEB	
CC(=O)O/N=C(/Cc1ccccc1)c1cccs1	409053212	NBTXPWVWHUPOKM-SQFISAMPSA-N	259.330	3.258	30	40	CGEB	
CO/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1	31672576	FIQUYHUGRCOBRD-VBKFSLOCSA-N	266.296	3.283	30	40	CGEB	
C[Si](C)(C)C#Cc1ccc(C2OCCO2)s1	216523395	VXTZCOCEADJSIV-UHFFFAOYSA-N	252.411	3.022	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C#N)c1C	223712489	WBZBOIGXKYNRPC-UHFFFAOYSA-N	255.277	3.182	30	40	CGEB	
Cc1cc(C)c(/C=N\n2c(C)cc(C)c(C#N)c2=O)c(C)c1	357637	RVAWCIVCQXQAJS-JMIUGGIZSA-N	293.370	3.144	30	40	CGEB	
C=CCNC(=S)Nc1ccc(SC(F)F)cc1	5559589	KYXXLXRYXSKYBH-UHFFFAOYSA-N	274.361	3.474	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/CCC1=CCCCC1	5776154	IKGVONXQDVEPHF-UHFFFAOYSA-N	254.333	3.318	30	40	CGEB	
Cc1nc2[nH]nc(NCc3ccc(C#N)cc3)c2c(C)c1C	13565857	KCUNUHXACZAKFJ-UHFFFAOYSA-N	291.358	3.367	30	40	CGEB	
C[C@@H](Sc1nc(N)cc(N)c1C#N)c1ccc(F)cc1	36397253	BDSMIXHFYKTYDX-MRVPVSSYSA-N	288.351	3.110	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](C)Oc1ccccc1F	620315158	ZHEPETAIXISQQT-MCIONIFRSA-N	289.350	3.303	30	40	CGEB	
O=C(/C=C(/O)C(F)(F)F)c1ccc(-n2ccnc2)cc1	100497053	UVNBCXCPQIFDMG-KPKJPENVSA-N	282.221	3.059	30	40	CGEB	
O=C(CO/N=C/c1cccs1)NCCC1=CCCCC1	20834452	ZCIFBIOUZYLKCO-GZTJUZNOSA-N	292.404	3.105	30	40	CGEB	
O=C1C=CC(=O)C(c2cc(C(F)(F)F)ccc2Cl)=C1	211621	GQAGQWVZSOBDOZ-UHFFFAOYSA-N	286.636	3.450	30	40	CGEB	
CCCC[C@H](Nc1ccc(C#N)c(Cl)c1)C(=O)O	61845230	OSHFBFQOBGPEMX-LBPRGKRZSA-N	266.728	3.267	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C)o1	9157427	VRYSLINZMPKLLU-HNNXBMFYSA-N	268.316	3.341	30	40	CGEB	
CCc1ccc(CNC(=O)C2(C#N)CCCC2)s1	48779837	NHLPHPUGZNPQBS-UHFFFAOYSA-N	262.378	3.011	30	40	CGEB	
Cc1cc(C#N)ccc1Oc1ccc(C(=O)O)cc1	48802158	AVGZNBHMWZPESM-UHFFFAOYSA-N	253.257	3.357	30	40	CGEB	in-vitro
N#Cc1cccnc1N1CCC(OCc2ccccc2)CC1	71873527	WJCMZIMAKDMWHW-UHFFFAOYSA-N	293.370	3.139	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	6432881	HCODGRNWIHKGNS-JXMROGBWSA-N	254.285	3.297	30	40	CGEB	
CCc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1	6542910	BXWKGUOBWSBBHD-OQLLNIDSSA-N	260.728	3.138	30	40	CGEB	
CN(C)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1	4688107	RLDPRVKBHPQKIK-LFIBNONCSA-N	269.304	3.411	30	40	CGEB	
Cc1ncc(CO)c(/C=N/c2cccc3ccccc23)c1O	4703526	AGZGDAFAOXSJAF-KEBDBYFISA-N	292.338	3.492	30	40	CGEB	
CCOC(=O)c1oc2ccc(/C=N/O)c(Cl)c2c1C	17903232	UGYRFBUDURQYLG-GIDUJCDVSA-N	281.695	3.379	30	40	CGEB	
C[C@H](c1ccc(C#N)cc1)N1CCC[C@H](c2ccn[nH]2)C1	72287940	QTQUOGAHRNMEIH-CJNGLKHVSA-N	280.375	3.222	30	40	CGEB	
CC(=O)Nc1ccc(N/C=C2/CCC[C@@H](C)C2=O)cc1	409178173	FJGGSRZTIREMCE-COVOJHCQSA-N	272.348	3.330	30	40	CGEB	
O=c1ccc2c([C@H]3CO3)ccc(OCc3ccccc3)c2[nH]1	34183597	IHJYYLJZVBVLEK-MRXNPFEDSA-N	293.322	3.178	30	40	CGEB	in-vitro
O=C(O)c1ccc(-c2ccc(/C=N\O)o2)cc1Cl	197749783	UCIKMTZFFZHQTH-NSIKDUERSA-N	265.652	3.106	30	40	CGEB	
Cc1c(N2CCC(C)CC2)cc(C#N)cc1[N+](=O)[O-]	42109481	LAUVYZUORZQBHW-UHFFFAOYSA-N	259.309	3.011	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC[C@H]2CCCC[C@H]21	257345372	DUVHOKXICRQEBV-AVPSRMRVSA-N	262.397	3.270	30	40	CGEB	
CCCCSC(=NS(C)(=O)=O)SCCCC	255187648	FVSOPTAUBKQVBY-UHFFFAOYSA-N	283.484	3.369	30	40	CGEB	
Cc1cc(OC(C)C)c(B2OC(C)(C)C(C)(C)O2)cc1C	396148413	ZQORRBRZGIBLPP-UHFFFAOYSA-N	290.212	3.390	30	40	CGEB	
C[C@@H]1CC/C(=C\C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)C1	84686519	WEUOQMVWFIXGRO-YBUYXDSISA-N	279.343	3.486	30	40	CGEB	
C=CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F	1565661347	LZFMMPPFFHUFAS-UHFFFAOYSA-N	282.155	3.329	30	40	CGEB	
NC(=O)c1cccc(/N=C/c2ccc(Cl)cc2)c1	297695	SCFFNLWTEKBBFV-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
O=C(O)c1ccccc1/C=N\N=C(/S)Nc1ccccc1	5237149	WIYRMWYUCHYYHR-YBEGLDIGSA-N	299.355	3.117	30	40	CGEB	
C[C@H](N(C)C(=O)CCc1ccc(C#N)cc1)C(C)(C)C	40497967	LRIFNZZHRMTTMU-ZDUSSCGKSA-N	272.392	3.384	30	40	CGEB	
CCOC(=O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	247093	ZFAGEEKCOVAUTQ-VCHYOVAHSA-N	297.310	3.343	30	40	CGEB	
COc1ccc(/C=C2/C(=O)C(C)(C)OC2(C)C)cc1OC	12402017	HADXWJLUCXSNFJ-XFXZXTDPSA-N	290.359	3.244	30	40	CGEB	
C=C(C)CNC(=S)N[C@@H]1CCCc2ccccc21	6262235	GQHSZKDKONIIDO-CQSZACIVSA-N	260.406	3.104	30	40	CGEB	
C[C@@H](NC(=O)NCc1ccccc1)c1ccc(C#N)cc1	36390490	VCDOCUVCQUVIIW-CYBMUJFWSA-N	279.343	3.119	30	40	CGEB	
NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	13125127	RVNDCIQDTBTVJQ-RGVLZGJSSA-N	290.322	3.395	30	40	CGEB	
O=C1/C(=C/c2ccncc2)CC/C1=C\c1ccncc1	4644645	VJTIKIQJUZWNSW-JOBJLJCHSA-N	262.312	3.307	30	40	CGEB	biogenic
CC(C)(C)Cc1nnc(NCc2cccc(C#N)c2)o1	95990071	BOIKRZOXGYGTHS-UHFFFAOYSA-N	270.336	3.142	30	40	CGEB	
COc1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1	39557432	VHBCHHWDKLFBOU-MBNTZHJCSA-N	299.326	3.298	30	40	CGEB	
C=CCN(C(=O)c1coc(-c2cccnc2)n1)C(C)(C)C	622945426	DBKOMEQKIOCWTR-UHFFFAOYSA-N	285.347	3.163	30	40	CGEB	
C=CCn1c(C)nnc1SCc1ccc(F)cc1	13989909	FHRBQHRWFZHCGA-UHFFFAOYSA-N	263.341	3.204	30	40	CGEB	
C/C(=N\NC(N)=S)c1ccc2oc3ccccc3c2c1	1775969028	UAALDNUQFOENTN-RQZCQDPDSA-N	283.356	3.143	30	40	CGEB	
N#Cc1ccc(NC(=O)CSc2ccccc2)cc1	3383337	BJCIOCLRXISIFA-UHFFFAOYSA-N	268.341	3.289	30	40	CGEB	
Cc1ccc(C(=O)Nc2sccc2C#N)cc1[N+](=O)[O-]	12621658	VJZYPSYSLPZGIV-UHFFFAOYSA-N	287.300	3.089	30	40	CGEB	
O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1cccs1	100401538	XMIYQXJEXJEDQC-LFIBNONCSA-N	292.747	3.251	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2nccc3ccccc23)c1	32889134	LOKVSGRKPMRTPL-UHFFFAOYSA-N	287.322	3.036	30	40	CGEB	
O=C1Nc2ccccc2/C1=C\C(=O)c1ccc(F)cc1	33281900	DLUFVMJZPFKJCP-UKTHLTGXSA-N	267.259	3.044	30	40	CGEB	
Cc1nc(-c2ccccc2C)n(C[C@H](C#N)CCC#N)n1	95974829	ZTPARCFHJUHUSW-AWEZNQCLSA-N	279.347	3.006	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C)s2)cc1	103503765	XYHQLTYWIXEMPA-CYBMUJFWSA-N	298.367	3.326	30	40	CGEB	
Cc1cc(C)cc(-n2ccnc2S[C@@H](C)C#N)c1	10271273	NCQUFXGVPVFHRH-LBPRGKRZSA-N	257.362	3.493	30	40	CGEB	
Cc1ccc(NC(=O)O[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1	100818364	IMYVWONTZRQAIQ-SDBLRJOLSA-N	299.370	3.355	30	40	CGEB	
COc1cc(C#N)ccc1Oc1ncnc2ccccc12	43535632	QFLBUXOGJRLDGL-UHFFFAOYSA-N	277.283	3.302	30	40	CGEB	
C#CCn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21	100910290	UIDHXDHFFUMZCV-MSUUIHNZSA-N	286.400	3.036	30	40	CGEB	
CCc1ccc(C(=O)/C=C(\O)c2cccnc2)cc1	103712962	IZJKOSDRSRRSKA-YBEGLDIGSA-N	253.301	3.426	30	40	CGEB	
CCOc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-]	65739220	PTCUBEZCMHJCMK-UHFFFAOYSA-N	277.667	3.067	30	40	CGEB	in-vitro
CC(C)c1nnc(S[C@H](C)C#N)n1Cc1ccco1	29963688	NMUGHASVMOUZNV-SNVBAGLBSA-N	276.365	3.047	30	40	CGEB	
C=CCNc1nc2c(Cl)c(C)nn2c2ccccc12	9254676	MXJPMBCUYTWICP-UHFFFAOYSA-N	272.739	3.442	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccnc2)cc(Cl)c1O	9460040	IOBOMXKAPQGWLR-SNAWJCMRSA-N	289.718	3.345	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc2ncncc2c1	33871577	CSPMOGQSHXWBSA-UHFFFAOYSA-N	284.388	3.001	30	40	CGEB	
Cc1cccc(Cc2c(N)cc(C#N)n2C(C)C)c1	225851799	LZBBLGRUZGYKRD-UHFFFAOYSA-N	253.349	3.422	30	40	CGEB	
CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N	526052551	ZKRUSGWQYRVMAM-UHFFFAOYSA-N	267.210	3.274	30	40	CGEB	
CC1(C)OB(c2cc(F)c(C(F)F)cc2F)OC1(C)C	1776011121	OGYIGJGWZDGMIS-UHFFFAOYSA-N	290.065	3.202	30	40	CGEB	
ClC(Cl)(Cl)C1(OC[C@H]2CO2)CCCCC1	5374434	DVUZPSRJOSYBCP-MRVPVSSYSA-N	273.587	3.475	30	40	CGEB	
CCC(=O)Nc1ccc(/N=C/c2ccccc2O)cc1	16609912	FMWUPPUMUJXZQN-GZTJUZNOSA-N	268.316	3.491	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(C)on1)C2	4821452	RQLCSBSJJQKEJP-IAQYHMDHSA-N	260.337	3.304	30	40	CGEB	
N#Cc1ccc(OCCN2CCCc3ccccc32)cc1	24213122	PHCLUIRWJMMVIC-UHFFFAOYSA-N	278.355	3.390	30	40	CGEB	
Cc1cc(NC(=O)CCCc2ccccc2)n(CCC#N)n1	58289343	ZHYCPTKYPOBKKP-UHFFFAOYSA-N	296.374	3.067	30	40	CGEB	
C[C@@H](NC(=O)CCc1ccc(C#N)cc1)c1ccccc1	10744672	RREFKCFXHCAZIY-CQSZACIVSA-N	278.355	3.368	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)Cc1ccc(CC(C)C)cc1	60020072	MYZWUXVRZQFQPH-OAHLLOKOSA-N	286.419	3.436	30	40	CGEB	
CCCCOC(=O)c1cccc(OC)c1CC/C=N/O	4671147	MZKVGIZFMXATGA-MHWRWJLKSA-N	279.336	3.045	30	40	CGEB	
CCCc1c(N)cc(C#N)n1CCOc1ccccc1C	225862068	UYNBQJDCQRPPGJ-UHFFFAOYSA-N	283.375	3.282	30	40	CGEB	
COCc1ccc(/C=N/c2cccc(/C=C/C(=O)O)c2)o1	5511797	SXFCJGLSPCAVHZ-JZJJTTEJSA-N	285.299	3.274	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(C(F)(F)F)cc1	40357383	QQFIXQAPBAZBKU-LBPRGKRZSA-N	270.254	3.127	30	40	CGEB	
Cc1ccc(NC(=S)N/N=C2/CCSC2)c(C)c1	33044138	WALJGAMXHZBZJY-PTNGSMBKSA-N	279.434	3.083	30	40	CGEB	
O=C(O)[C@@](S)(c1ccccc1)C1CCCCC1	8627638	OJAAUNJBYHHAFZ-CQSZACIVSA-N	250.363	3.477	30	40	CGEB	
N=C1N=C/C(=N/Nc2ccc(C(F)(F)F)cc2)S1	107896762	YUFHQIIDNSXWCE-MRZRFKMMSA-N	272.255	3.183	30	40	CGEB	
C/N=C(/N)SCc1c(Cl)ccc2cccnc12	48641275	CZFVPHRJMGMTQA-UHFFFAOYSA-N	265.769	3.066	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1O	13137627	LRQXXVWTVJPSEH-SOFGYWHQSA-N	279.295	3.169	30	40	CGEB	
COc1ccccc1/C(C)=N/Nc1nc2ccccc2[nH]1	5695125	KBJSURQUTYACQX-YBFXNURJSA-N	280.331	3.408	30	40	CGEB	
Cc1cc(C)c2c(c1)/C(=N\Nc1ccccn1)C(O)=N2	6912240	ZUZLSRWVUCBUDR-UHFFFAOYSA-N	266.304	3.116	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\Nc1ccccc1	15775005	CVTKBMLVYAJWMY-XKPXMVKTSA-N	256.349	3.480	30	40	CGEB	
O=C(O)c1ccccc1/C=N/CCc1ccccc1	19943977	BXZPOKMGWSZAQY-SFQUDFHCSA-N	253.301	3.046	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cccc(O)c2)ccc1O	8322391	FKAOVEGIBNDGIP-FNORWQNLSA-N	270.284	3.003	30	40	CGEB	
COc1ccccc1/N=C/c1ccc(N2CCOCC2)cc1	409101242	SHFFURLZVIBNKM-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)Nc2ccc(Cl)cn2)c1	33158737	JHAAEZOBKJNXPL-QPJJXVBHSA-N	283.718	3.259	30	40	CGEB	
CCOc1cccc(C(=O)N[C@@H](C)c2cccc(C#N)c2)c1	82087341	OAJZMMSZRXEXDT-ZDUSSCGKSA-N	294.354	3.448	30	40	CGEB	
CC(C)(NCc1cccc(C#N)c1)c1ccc([N+](=O)[O-])cc1	80347227	VRHMAWASKCXVGP-UHFFFAOYSA-N	295.342	3.491	30	40	CGEB	
Cc1nn(CCC#N)c2nc3ccccc3c(Cl)c12	255190066	UTVAHJBBGJABBI-UHFFFAOYSA-N	270.723	3.460	30	40	CGEB	
CN(C(=O)c1ccc2[nH]c(=S)oc2c1)C1(C#N)CCC1	73051980	PHBCJMRWBBZGCU-UHFFFAOYSA-N	287.344	3.009	30	40	CGEB	
CCN(Cc1ccccc1)C(=O)NCC#Cc1ccccc1	40071266	AVADXCNZORAARW-UHFFFAOYSA-N	292.382	3.270	30	40	CGEB	
C=C(C)CN(C)C(=O)Nc1ccc(C(=O)OC)c(Cl)c1	97047287	FJVHIQNOUGAHER-UHFFFAOYSA-N	296.754	3.166	30	40	CGEB	
Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2C)o1	6056299	USKYOCUVRUVPSM-CXUHLZMHSA-N	298.371	3.326	30	40	CGEB	
CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1	205040009	LLBSUUIAHRJJOB-UHFFFAOYSA-N	266.215	3.390	30	40	CGEB	
N#C[C@H]1[C@H]2c3ccccc3[C@H](c3c(C=O)cccc32)[C@H]1C#N	550662	HMFYKDUPZNZYQX-NEPXVJNWSA-N	284.318	3.369	30	40	CGEB	
O=C1c2ccccc2CC[C@H]1[n+]1ccc2ccccc2c1	4777664	JSZHWTIKHGLJBU-GOSISDBHSA-N	274.343	3.498	30	40	CGEB	
Brc1ccccc1/C=N/N1CCCCC1	3291619	YXOIBEOYBAPCPJ-GXDHUFHOSA-N	267.170	3.269	30	40	CGEB	
Cc1cc([C@@H]2CCCN2c2ccc(C#N)cc2F)no1	58294876	GQYDHFQMVDBTKT-HNNXBMFYSA-N	271.295	3.335	30	40	CGEB	
C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cc(C)on1	63320529	CFXLQYGFELKYRY-UHFFFAOYSA-N	296.330	3.075	30	40	CGEB	
C[C@@H](c1cccs1)N(C)C(=O)c1ccc(C#N)cc1	14196432	PJJVIVPJWABQQI-NSHDSACASA-N	270.357	3.453	30	40	CGEB	
CC(=O)Nc1cccc(COc2cccc(F)c2C#N)c1	95438586	BNBBBSFJPSPWTA-UHFFFAOYSA-N	284.290	3.235	30	40	CGEB	
C=CCC[C@@H](C)Nc1cccc(N2CCCNC2=O)c1	195561795	XCHWVCGYIFJFRV-CYBMUJFWSA-N	273.380	3.373	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1ccc(OC(F)F)cc1	40461853	BDGXBEQWWZKKSR-UHFFFAOYSA-N	269.291	3.326	30	40	CGEB	
Cc1ccccc1/N=C1/NC(=O)/C(=C\c2cccn2C)S1	5376780	MXOCRJFHQPCTNY-GXDHUFHOSA-N	297.383	3.225	30	40	CGEB	
CCc1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1	5410280	JEMGJXSEDFMZFE-NTUHNPAUSA-N	266.757	3.039	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1N/C=C1\CCCCCC1=O	6388884	CBUBTTXFQFZYMT-ZHACJKMWSA-N	290.319	3.432	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(C(C)(C)C)cc1	20313615	RZDOHDQXDQSMBE-GFCCVEGCSA-N	260.381	3.087	30	40	CGEB	
Cc1ccccc1N/C=C/C(=O)C1C(=O)CC(C)(C)CC1=O	100668770	GBTYJZQHRQVOIW-CMDGGOBGSA-N	299.370	3.064	30	40	CGEB	
N#CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	6221929	JOQWIAOTVLHYAW-UHFFFAOYSA-N	277.736	3.316	30	40	CGEB	
N#Cc1c(-c2cccc(O)c2)c(-c2ccccc2)c[nH]c1=N	408977092	CYMAACWLAGBLKP-UHFFFAOYSA-N	287.322	3.405	30	40	CGEB	
COc1ccc(NC(=O)C2(C#N)CCCC2)cc1Cl	7334449	MOXXNKFXXCDADT-UHFFFAOYSA-N	278.739	3.371	30	40	CGEB	
Fc1c(F)c(F)c(OC(F)(F)F)c(F)c1F	97947791	NOPMTKGVVHUQTC-UHFFFAOYSA-N	252.060	3.281	30	40	CGEB	
N#Cc1ccccc1N1CCCN(Cc2ccccc2)CC1	24990593	CMERYHRRHMAJDN-UHFFFAOYSA-N	291.398	3.271	30	40	CGEB	
CCC(CC)CN(CCC#N)C(=O)c1csc(C)n1	69918530	ILLGVWDEMOZOPV-UHFFFAOYSA-N	279.409	3.244	30	40	CGEB	
CCCCCCCCCCCCS(=O)(=O)CC(=O)O	100311643	ZCYZWSXKUWASET-UHFFFAOYSA-N	292.441	3.407	30	40	CGEB	
Cc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1	69087	OWUVYKHGAPTCBU-RVDMUPIBSA-N	263.296	3.340	30	40	CGEB	
Fc1ccc(/N=C/c2ccc3c(c2)OCO3)c(F)c1	5770777	TVRYMMYKTQHZJB-REZTVBANSA-N	261.227	3.444	30	40	CGEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCCC#N)n1	5612774	CKJFUEWSHZUDAI-UHFFFAOYSA-N	271.267	3.286	30	40	CGEB	
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)cc1	5830278	RDSHQIBZOALOPF-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\CCc2ccccc2)nc1	17313223	WERYAWYVSRTUEF-YBEGLDIGSA-N	270.292	3.020	30	40	CGEB	
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc([N+](=O)[O-])cc1	5505291	YGICDMFMXUOUDB-SJIAUZAASA-N	261.325	3.192	30	40	CGEB	
N#Cc1ccc(CNC[C@H](c2ccco2)N2CCCC2)cc1	52659631	XGRLVBWQRWKDKG-QGZVFWFLSA-N	295.386	3.078	30	40	CGEB	
C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1ccccc1F	6401269	YHCGDTWSLSALGK-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12	1001156	NSMPADIWUYJQKF-UHFFFAOYSA-N	277.205	3.084	30	40	CGEB	
C#CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1	8811810	WANLFCOJYVNPDJ-XDHOZWIPSA-N	298.773	3.476	30	40	CGEB	
CN1c2ccccc2S[C@@H]2C=CC(CC#N)=C[C@H]21	101242685	RXLZEGACZFRYEI-UKRRQHHQSA-N	254.358	3.376	30	40	CGEB	
CC(C)(C)OC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1	12505674	PPJYSQRSSZPSIY-VIFPVBQESA-N	286.253	3.049	30	40	CGEB	
CC(C)[C@H](NCc1ccc(C#N)cc1)C(=O)OC(C)(C)C	95415846	CVGZMMANVLWVRL-HNNXBMFYSA-N	288.391	3.014	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@H]2C[C@@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@H]21	101633816	ANBLQHJFKCGVBK-DVHVHUQNSA-N	256.389	3.245	30	40	CGEB	
NC(N)=Nc1nc(-c2ccc(Cl)cc2Cl)cs1	22865079	CCOCBSJJCIWDIN-UHFFFAOYSA-N	287.175	3.022	30	40	CGEB	
C=CCOc1ccccc1/C=N/Nc1nc(C)cs1	409056424	DPIKPRSXECVOGM-OQLLNIDSSA-N	273.361	3.462	30	40	CGEB	
COc1ccc(C#N)cc1CN(Cc1ccncc1)C1CC1	93221759	KGTSIBNXFLIAKI-UHFFFAOYSA-N	293.370	3.126	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3c(s2)CCCC3)cc1	4419805	NXEYHKSXBDTSMW-MHWRWJLKSA-N	287.388	3.477	30	40	CGEB	
N#CCCN1CCC[C@@H]1c1nc2ccccc2s1	15452162	LQCSBMDGLKBDCB-GFCCVEGCSA-N	257.362	3.347	30	40	CGEB	
C=CCO/N=C(/CCC)C1=C(NC)CC(C)(C)CC1=O	20082200	CREGDMUISXHGPA-PDGQHHTCSA-N	278.396	3.208	30	40	CGEB	
CCCC/N=C(/NCC1(c2ccccc2)CC1)NC1CC1	75583474	DXJNSJIYDGVSKH-UHFFFAOYSA-N	285.435	3.216	30	40	CGEB	
Cc1ccc(/N=C\c2ccc(N3CCOCC3)o2)c(C)c1	409011346	GFFCRKVMAUMOFH-PDGQHHTCSA-N	284.359	3.484	30	40	CGEB	
N#Cc1cccc(Br)c1Br	21997964	IAQRNDXVYOQXLS-UHFFFAOYSA-N	260.916	3.083	30	40	CGEB	
O=C1Nc2ccc(F)cc2/C1=C/C(=O)c1ccccc1F	32646547	OYBGLKMOUWELOT-WQLSENKSSA-N	285.249	3.183	30	40	CGEB	
C[C@@H](CNC(=O)C1(C#N)CCCC1)c1ccsc1	73372029	QWVIITPNBRLFOR-NSHDSACASA-N	262.378	3.052	30	40	CGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2OC(C)(C)C)cc1	225875491	WGKCFLUUFJLFLD-UHFFFAOYSA-N	283.375	3.476	30	40	CGEB	
CC[C@@H](C)n1nc(OCc2cccc(C)c2)c(C#N)c1N	225833488	XQQMDILYZIILFT-GFCCVEGCSA-N	284.363	3.195	30	40	CGEB	
C[C@@H]1SCCN(C(=O)Nc2ccc(F)cc2C#N)[C@H]1C	89920019	HPNUSZFXESKDQJ-UWVGGRQHSA-N	293.367	3.055	30	40	CGEB	
CCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43284710	JYZDUDMWJFJCON-UHFFFAOYSA-N	279.380	3.378	30	40	CGEB	endogenous,in-man
C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)cc1	13683399	FACZGFTXGNKUGH-LDADJPATSA-N	299.399	3.411	30	40	CGEB	
N#C[C@@H]1CCC(c2ccccc2)(c2ccccc2)C1=O	2027497	RXYJNLXDPIKOPK-AWEZNQCLSA-N	261.324	3.475	30	40	CGEB	
COc1ccc(/C=N\Nc2nc(C)c(C)s2)cc1	31830121	XTOXUXVZZDMFQW-ZSOIEALJSA-N	261.350	3.215	30	40	CGEB	
N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC2	350460	AZMCRTYGXYCBGS-VOTSOKGWSA-N	284.340	3.353	30	40	CGEB	
C=CC[C@@H](CC[C@H](CC=C)C(=O)OCC)C(=O)OCC	4783384	GGVIOPNXWBYKJL-KBPBESRZSA-N	282.380	3.277	30	40	CGEB	
CC[S@@+](C)CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	8614528	SASXFTPTKAVVSQ-LXIYXOSZSA-N	271.446	3.036	30	40	CGEB	
CCc1ccc([C@@H](C)NC(=O)N2CCC(C#N)CC2)cc1	58249040	ONKJXZSMMKITEW-CYBMUJFWSA-N	285.391	3.255	30	40	CGEB	
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N/O)C2=O	104393010	IRFSYLYJKJQLIR-LZXYZVMSSA-N	299.370	3.258	30	40	CGEB	
N#CCc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1	29966991	YIJOMWJXFCBQHS-ACCUITESSA-N	298.367	3.165	30	40	CGEB	
O=C(C/C=N\O)Nc1ccc(Oc2ccccc2)cc1	13545411	AZQDJUFJDDWQLR-WJDWOHSUSA-N	270.288	3.268	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1cccc(O)c1)C2=O	5906398	OPNAIBGYEYQYRL-SXGWCWSVSA-N	282.295	3.407	30	40	CGEB	biogenic
COc1ccc(CNc2ccccc2C#N)cc1OC	15525347	ZWBHHYMPGFOLJM-UHFFFAOYSA-N	268.316	3.188	30	40	CGEB	
COc1cc(C)c(/C=N\c2cccc(O)c2)cc1OC	408549238	RFSRXDPQZRXQGP-YVLHZVERSA-N	271.316	3.468	30	40	CGEB	
Oc1ccc(/C=N/C[C@H]2CCCN3CCCC[C@H]23)cc1	36507572	CQQPHVVCNFQDKX-LUHQZAGKSA-N	272.392	3.076	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@H]2CCCN3CCCC[C@H]23)cc1	36378137	ZUNFVGFZOHJFDE-DEYZYAAPSA-N	299.462	3.436	30	40	CGEB	
COc1ccc(Oc2c(N)cc(C#N)n2CC(C)C)cc1	225884394	ZHRFXYHZBYWNAK-UHFFFAOYSA-N	285.347	3.399	30	40	CGEB	
COc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl	225873202	HEFKQRFRANPXKD-UHFFFAOYSA-N	296.157	3.306	30	40	CGEB	
CC(C)COc1ccc(NC(=O)C(F)(F)F)c(C#N)c1	225782815	UAPXBMYQNBCWLG-UHFFFAOYSA-N	286.253	3.094	30	40	CGEB	
Clc1ccc(C#CCO[C@@H]2CCCCO2)cc1	95631828	XBVIEHCWLDHJIW-CQSZACIVSA-N	250.725	3.235	30	40	CGEB	
C/C(=N\NC(=N)N)c1ccc2c(c1)Nc1ccccc1S2	4878998	FPFZZKZQEYSPLC-DJKKODMXSA-N	297.387	3.102	30	40	CGEB	
N#Cc1cccc(Cn2cnc(Cl)c2Cl)c1	2574926	CHMQEOQEGVDERO-UHFFFAOYSA-N	252.104	3.110	30	40	CGEB	
N#CC([C]1CCNC1)(c1ccccc1)c1ccccc1	1560408698	VYIKLGJCHGVFAM-UHFFFAOYSA-N	261.348	3.064	30	40	CGEB	
O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccccn1	13283804	UWWBQODQYICANK-IAGOWNOFSA-N	265.312	3.111	30	40	CGEB	
C=CCN1C(=S)N[C@H]2C[C@@]1(C)Oc1ccc(Cl)cc12	101243932	UWYUHGUDOYOGOE-SMDDNHRTSA-N	294.807	3.256	30	40	CGEB	
CCCOc1ccc(/C=N/O)cc1Br	11994225	VAPMCUJVJHZKOY-KPKJPENVSA-N	258.115	3.046	30	40	CGEB	
N#Cc1cc2cc([N+](=O)[O-])ccc2n2c1nc1ccccc12	4626082	BEGOIWGBIIJBQE-UHFFFAOYSA-N	288.266	3.421	30	40	CGEB	
COc1cc(/C=C2/Cc3ccccc3C2=O)cc(OC)c1O	33414596	GTKZOZHCPXVOKP-QPEQYQDCSA-N	296.322	3.232	30	40	CGEB	
N#CCN(Cc1ccc(Cl)nc1)c1ccccc1	72584524	DIYZZTZXGZDDLK-UHFFFAOYSA-N	257.724	3.265	30	40	CGEB	
C=C(C)C(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1	240076	XEECBQGPJWASEA-UHFFFAOYSA-N	293.322	3.329	30	40	CGEB	
Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CC=CCC2)c(C)c1	46930117	LNCBJZQSXCNNJR-CYBMUJFWSA-N	293.388	3.305	30	40	CGEB	
C=CCNC(=S)Nc1cc(Cl)c([N+](=O)[O-])cc1C	6922033	UETFXDNIOSKACT-UHFFFAOYSA-N	285.756	3.029	30	40	CGEB	
O=C1/C(=C/c2ccc3c(c2)CCO3)COc2ccccc21	54801851	HKHZFISEQSUPMC-GXDHUFHOSA-N	278.307	3.280	30	40	CGEB	
COc1ccc(/C=N\CC/N=C\c2ccc(OC)cc2)cc1	100354463	QGYVPSAGKHKOQQ-AXPXABNXSA-N	296.370	3.242	30	40	CGEB	
CC(C)n1cc(C(=O)/C=C/c2ccc(C#N)cc2)cn1	58229796	BPHMEZZDRDNJEU-BQYQJAHWSA-N	265.316	3.232	30	40	CGEB	
N/C(=N\O)c1cc(-c2cc(C(F)(F)F)ccc2F)ccn1	117578120	NWEPGEOVEPZZHV-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
C=CCC(CN)(CC=C)c1ccc(OC)c(OC)c1	5257313	VTDPBXDACGJQJI-UHFFFAOYSA-N	261.365	3.053	30	40	CGEB	biogenic
CC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1	6857162	GUTBHKVOEHAZHY-UHFFFAOYSA-N	293.248	3.153	30	40	CGEB	
CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccsc2)cc1	7352784	DGMDOOSOSNBYHR-FARCUNLSSA-N	292.381	3.048	30	40	CGEB	
CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1	408918558	LYCLSOXJQXDLRA-GZTJUZNOSA-N	297.362	3.448	30	40	CGEB	
C=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3)o2)C1=O	409148547	ZGNVCWITJFTHPK-SDNWHVSQSA-N	294.310	3.025	30	40	CGEB	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)c(O)c1	32502222	CLTUZNQOBABSLN-RMKNXTFCSA-N	299.301	3.386	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCc2ccco2)cc1	225318174	ZDFKDJMCMBIPSD-UHFFFAOYSA-N	288.372	3.331	30	40	CGEB	
O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)cc1	15222506	ILHJRQMPLLABFS-UVTDQMKNSA-N	296.351	3.284	30	40	CGEB	
CC1=C/C(=N/OC(=O)/C=C/c2ccccc2)C(C)=CC1=O	102064	SSJPFXXSBQHXNP-KRTQKBBRSA-N	281.311	3.074	30	40	CGEB	
Cc1cc(C)[n+]2nc(-c3ccccc3)sc2c1C#N	495660	RDCXKJSKQKIDEV-UHFFFAOYSA-N	266.349	3.037	30	40	CGEB	
N#C[C@H]1C(=O)NC(c2cccs2)=C[C@H]1c1ccccc1	358178	LDAXQXGXEFYYAV-QWHCGFSZSA-N	280.352	3.142	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccccc2-n2cccn2)c1	47249440	BVPFDKOMTFGNFX-UHFFFAOYSA-N	287.322	3.106	30	40	CGEB	
CCOCC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1	76606613	WVQKOMWBWRDQOU-SECBINFHSA-N	294.763	3.162	30	40	CGEB	
CCC/C(=N\Nc1cn[nH]c(=O)c1Cl)c1ccccc1	4715279	XZWHHFSGXLTSPK-GZTJUZNOSA-N	290.754	3.040	30	40	CGEB	
COc1ccc(/C=C2\CCC[C@H](CN(C)C)C2=O)cc1	6003747	BZZVSTIKPGXTCG-ATGUSINASA-N	273.376	3.009	30	40	CGEB	
Cc1ccccc1N/N=C1\C(=O)Nc2c(C)cccc21	7892262	HVIJRDYLBZKZML-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
N#CCOc1ccc(NC(=O)Nc2ccccc2F)cc1	24689563	CHEJHFMMWVCHAT-UHFFFAOYSA-N	285.278	3.372	30	40	CGEB	
O=C(/C=C/NCc1cccc(C(F)(F)F)c1)C(F)(F)F	100405257	OYWODZXJULYCJP-SNAWJCMRSA-N	297.198	3.440	30	40	CGEB	
O/N=C(\c1ccc(Br)cc1)c1cccnc1	100926474	YLWYXBQTOOZIRJ-NTCAYCPXSA-N	277.121	3.071	30	40	CGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccsc1	10131084	MZVQDVLAPCIKPF-GFCCVEGCSA-N	299.399	3.079	30	40	CGEB	
CCCCCCCCCCNC(=O)CC(=O)OCC	103006975	LDFBKQGKWLJUIU-UHFFFAOYSA-N	271.401	3.197	30	40	CGEB	
Fc1nc(F)c(F)c(SC(F)(F)F)c1F	4481718	CSKOJZPYSYMYRC-UHFFFAOYSA-N	251.126	3.250	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1N/C=C1/CCC[C@H](C)C1=O	409176824	YUBLZGVCEFNLEU-RGAIUGGKSA-N	290.319	3.288	30	40	CGEB	
CCS[C@H]1CCCCN(c2nnc(C)c(C)c2C#N)C1	71899610	GVZAAIBTQXOSJN-ZDUSSCGKSA-N	290.436	3.077	30	40	CGEB	
Cc1nscc1C(=O)N(c1ccc(C#N)cc1)C1CC1	97084525	VCYXQWPHMSMJEE-UHFFFAOYSA-N	283.356	3.132	30	40	CGEB	
COc1cccc(/N=C\c2cc3c(cc2OC)OCO3)c1	409107235	QDULHOZAAONUEX-MFOYZWKCSA-N	285.299	3.183	30	40	CGEB	
N#Cc1ccc(C(=O)N(C2CCCC2)C2CC2)cc1	71854313	YMTQTCKVGWWVJO-UHFFFAOYSA-N	254.333	3.105	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Sc1nccn1C1CC1	44894921	MZHXPDHMSAPTJU-UHFFFAOYSA-N	286.316	3.149	30	40	CGEB	
CN(C)C(=O)c1cncc(-c2ccccc2C2(C#N)CC2)c1	530250394	PYBTXPPWFLGTJX-UHFFFAOYSA-N	291.354	3.006	30	40	CGEB	
CCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CC(=O)O	72319876	KOLGVIJQEZBWIQ-STQMWFEESA-N	288.384	3.054	30	40	CGEB	biogenic,in-vitro
COC(=O)/C=C/c1ccc(OCc2ccc(C#N)cc2)cc1	20133965	AIXCHUTUBOKDHF-DHZHZOJOSA-N	293.322	3.323	30	40	CGEB	
CSc1ccc(/C=C/C(=O)N2CCC(C#N)CC2)cc1	61585666	DRGKALNDLUDLOT-QPJJXVBHSA-N	286.400	3.184	30	40	CGEB	
CCCCNC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1	33646119	ONTQVLBAJFCWSG-VSORXJBLSA-N	269.458	3.453	30	40	CGEB	
CCCCC(=O)c1ccc2c(c1)C(=O)C=C(C)C2=O	1675019	JHBJQSWIIYDCLU-UHFFFAOYSA-N	256.301	3.385	30	40	CGEB	
CO/N=C/c1c(-c2ccccc2)nc2sccn12	3029493	WPPSRPBBYYJIKP-NTEUORMPSA-N	257.318	3.043	30	40	CGEB	
CC[S@+](C)CCOC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	4682985	SASXFTPTKAVVSQ-VEVIJQCQSA-N	271.446	3.036	30	40	CGEB	
CCc1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1	23595344	ZISZDQNNQVCGIF-UHFFFAOYSA-N	278.355	3.393	30	40	CGEB	
CCN(C(=O)COc1ccc(C#N)cc1)C1=CCCCC1	48374715	DICORWDAVPZGLU-UHFFFAOYSA-N	284.359	3.243	30	40	CGEB	
C#CCN(C(=O)c1ccnc(Cl)c1)C1CCCCC1	65777001	BWBPTPJYSSDSSA-UHFFFAOYSA-N	276.767	3.143	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(C)s2)C1=O	409069238	CHDQJCGVLMYPQO-JXMROGBWSA-N	265.359	3.279	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c1	15518685	ALKYQNXMBOFWRU-GOEBONIOSA-N	268.360	3.353	30	40	CGEB	
CC(C)c1nc2c(n1C)CCN(c1cccc(F)c1C#N)C2	71880170	HMRNWYNMFVZZTR-UHFFFAOYSA-N	298.365	3.117	30	40	CGEB	
C[C@@H]1CO[C@H](c2ccccc2)CN1C(=O)C1(C#N)CCCC1	71894177	UGHLTKBQEWVIDM-ZBFHGGJFSA-N	298.386	3.059	30	40	CGEB	
C/C(O)=N/C(=N/c1cccc(C)c1)Nc1nc(C)cc(C)n1	18163713	KJTLYTRELRDZOA-UHFFFAOYSA-N	297.362	3.478	30	40	CGEB	
O/C(=N\c1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl	18144244	KBDDCRNUQDKWIA-UHFFFAOYSA-N	291.525	3.401	30	40	CGEB	
O=C1/C(=N\O)c2ccccc2N1Cc1cccc(Cl)c1	8773073	CGQXTYYEEJWPGI-VKAVYKQESA-N	286.718	3.065	30	40	CGEB	
CC1(C)OB(CC(F)(F)C(F)(F)F)OC1(C)C	1535647396	PJVNADMFANHGPR-UHFFFAOYSA-N	260.011	3.276	30	40	CGEB	
C=CCCCNc1ccc(Cl)c(CS(C)(=O)=O)c1	77246163	FJTIHBJWDVOSIB-UHFFFAOYSA-N	287.812	3.263	30	40	CGEB	
CN(Cc1ccccc1)C(=O)C1(C#N)CCCCC1	44385025	HHMYOMVHWNRHMH-UHFFFAOYSA-N	256.349	3.119	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2ccc(Cl)cc2)o1	85346652	NHSAVFNTACOYLH-OVCLIPMQSA-N	263.680	3.497	30	40	CGEB	
CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1ccc(C)o1	96346599	YKOYJMCPZBOMOQ-CYBMUJFWSA-N	298.342	3.308	30	40	CGEB	
CCN(Cc1nc2cc(Cl)ccc2n1C)C[C@H](C)C#N	49236499	IAENLHOMYXPAAL-LLVKDONJSA-N	290.798	3.208	30	40	CGEB	
Cc1cc(C)n(Cc2ccc(Cl)cc2)c(=O)c1C#N	127051	PQBRWVPFQZTYGV-UHFFFAOYSA-N	272.735	3.039	30	40	CGEB	
CCOc1ccc(N/C(S)=N\Cc2cccnc2)cc1	13659059	UDNZIPDWCQCMMW-UHFFFAOYSA-N	287.388	3.378	30	40	CGEB	
N#CCc1cc(Br)cc(Br)c1F	2506857	JLFRNIRVPQQIBS-UHFFFAOYSA-N	292.933	3.417	30	40	CGEB	
C=CCNCCOc1cc(C)c(C)cc1Br	4568353	YKLUQMTZGUNBBF-UHFFFAOYSA-N	284.197	3.220	30	40	CGEB	
COc1ccc(N[C@@H](C#N)c2ccc(OC)cc2)cc1	479557	IUJLETQHHUEXBW-INIZCTEOSA-N	268.316	3.381	30	40	CGEB	
COc1ccc(CC(=O)Nc2sccc2C#N)cc1C	13971821	YBYDOFKRWKHCQD-UHFFFAOYSA-N	286.356	3.118	30	40	CGEB	
C=C(C)c1nc(C#N)c(NCc2ccc(C)cc2)o1	8916885	PZCOJMJICAPXGA-UHFFFAOYSA-N	253.305	3.500	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccc(F)cc2)C[C@@H]2[C@@H]1C2(C)C	549036	LFGTVYBDYOONMK-DOMZBBRYSA-N	287.334	3.075	30	40	CGEB	
O=C(CCc1ccccc1)/C(=N\O)c1ccccc1	4701231	YVRSIGPHJPCGOJ-MSUUIHNZSA-N	253.301	3.067	30	40	CGEB	
CC1(C)C[C@@H]2C[C@](C)(CN2[C@@H]2CCC/C2=N/O)C1	100986894	JEUFIUHDRRQWNJ-WWXAVORHSA-N	250.386	3.270	30	40	CGEB	
CC(C)(C)[C@](O)(CC#CCN1CCCC1)c1ccccc1	2269466	ILIJYNTWIPCYLF-IBGZPJMESA-N	285.431	3.410	30	40	CGEB	
CC1(C)COC(CCCC(=O)c2cccc(C#N)c2)OC1	2518136	IFRCKMYZYRAAQC-UHFFFAOYSA-N	287.359	3.310	30	40	CGEB	
N#C[C@@H](NC(=O)c1scnc1C1CC1)C1CCCCC1	90059664	CYHFIIFXEPCFHC-GFCCVEGCSA-N	289.404	3.223	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccccc2OCC)C1=O	409108514	WKGQQCDJQGYWFN-JLHYYAGUSA-N	289.356	3.308	30	40	CGEB	
CC(C)(C)c1cnc(Sc2nccnc2C#N)s1	96469657	UDFQQFONDIQIGI-UHFFFAOYSA-N	276.390	3.253	30	40	CGEB	
CCC[C@H](C#N)NC(=O)CCc1ccc([C@H]2C[C@@H]2C)o1	65516754	SESZBACVBITIRD-SCRDCRAPSA-N	274.364	3.144	30	40	CGEB	
N#Cc1ccccc1OCC(F)(F)[C@@H](F)C(F)(F)F	1083811754	MANOPVVYMIPEBV-SECBINFHSA-N	283.171	3.473	30	40	CGEB	
Fc1ccc(-c2nnc(/N=C3\CCCCCN3)o2)cc1	1439779	FYLDUGSIRDLFKB-UHFFFAOYSA-N	274.299	3.069	30	40	CGEB	
CO[C@@H]1C=C(C)C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340781	IJAYSYATJRPHJQ-HUUCEWRRSA-N	297.314	3.077	30	40	CGEB	
CCS[C@H]1CCCCN(C(=O)c2ccc(C#N)cc2)C1	78649694	SVXSPFVGTNYCHR-HNNXBMFYSA-N	288.416	3.306	30	40	CGEB	
CCCCCCCCCCCN1CCS(=O)(=O)CC1	1557388	ZEZVYOPCXYBPKP-UHFFFAOYSA-N	289.485	3.248	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1	23382774	OVMLNIFPRJXHGH-MHWRWJLKSA-N	267.288	3.282	30	40	CGEB	
O=C(O)c1ccc(C(=O)/C=C/c2ccccc2)cc1	34002845	XXFQFMHIIWSQAL-IZZDOVSWSA-N	252.269	3.281	30	40	CGEB	
O=C(C/N=C1/CCc2ccccc2N1)c1ccccc1	48554765	CZOXPHIPOQXEFO-UHFFFAOYSA-N	264.328	3.326	30	40	CGEB	
CCN(CC)CC#C[C@@](O)(c1ccccc1)C1CCCC1	4832218	KVFHDCLVCIXBDE-LJQANCHMSA-N	285.431	3.410	30	40	CGEB	
Cc1ccc(COc2nn(C(C)(C)C)c(N)c2C#N)c(C)c1	225835565	GFOJQXHOHAQSMQ-UHFFFAOYSA-N	298.390	3.288	30	40	CGEB	
Cc1ccc(-c2ccc(C(=O)NO)o2)c(Br)c1	226290140	PNMZFUVRPQOWFL-UHFFFAOYSA-N	296.120	3.137	30	40	CGEB	
CC[C@H](C)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1	211231168	OEXGUDPRGUZEQZ-LBPRGKRZSA-N	276.185	3.163	30	40	CGEB	
CCN(CC)CCN(CC)/C(S)=N/c1ccccc1	5807603	OHVVWDOEGLQKRM-UHFFFAOYSA-N	279.453	3.268	30	40	CGEB	
CC(C#N)(C#N)/N=N/c1ccc(Br)cc1	18145909	MWSUEFXXWXJQHI-CCEZHUSRSA-N	263.098	3.339	30	40	CGEB	
N/C(=N\O)c1ccc(OCc2ccc(Cl)cc2)cc1	14808082	OBKVYOLEXXFROW-UHFFFAOYSA-N	276.723	3.014	30	40	CGEB	
N#Cc1ccsc1NC(=O)CSc1ccc(F)cc1	3492377	MTKQBSVIBJUTKE-UHFFFAOYSA-N	292.360	3.490	30	40	CGEB	
N#Cc1cccc(C(=O)NCCC2=CCCCC2)c1	30945382	JSEDAYCBEASCOZ-UHFFFAOYSA-N	254.333	3.179	30	40	CGEB	
N#Cc1cc2nnn(-c3cccc4ccccc34)c2cc1C#N	34142	HGKUCLTXCOOYHV-UHFFFAOYSA-N	295.305	3.317	30	40	CGEB	
c1ccc(/C(=N/Nc2ccccn2)c2ccccn2)cc1	5392976	ZFZHDOZUCPKKKI-FXBPSFAMSA-N	274.327	3.341	30	40	CGEB	
CN(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1	40526279	AMNBBFUNPSFGSJ-UHFFFAOYSA-N	265.316	3.222	30	40	CGEB	
N#Cc1ccccc1NC(=S)C(=O)Nc1ccc(F)cc1	124426	GACIFIIMRQHTLP-UHFFFAOYSA-N	299.330	3.075	30	40	CGEB	
COc1ccc(NC(=O)[C@@H](C#N)Cc2cccs2)cc1	419754	OXQKBEDSKUIIKM-LLVKDONJSA-N	286.356	3.078	30	40	CGEB	
Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1ccccc1C	1624659	IAZIHVVQHJXLFB-HNNXBMFYSA-N	292.338	3.118	30	40	CGEB	
N#Cc1ccc(COC(=O)c2c(F)cccc2F)cc1	3266059	HSEYCZPEILLGQA-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2ccc(OC)cc2)o1	27562349	TWBRTLVILWVJQR-RQZCQDPDSA-N	282.303	3.034	30	40	CGEB	
C[C@H](c1cccnc1)N(C)Cc1cccc(C#N)c1	58305382	RJAWWALQJBURIR-CYBMUJFWSA-N	251.333	3.146	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N1CCc2ccccc2C1	58453734	PXSARSSDGGZGEE-UHFFFAOYSA-N	291.354	3.457	30	40	CGEB	
N#Cc1ccc(NC(=O)c2nc3ccccc3s2)cc1	3329364	XVOXWCFUMZTEIZ-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)c(C)c1	5108912	FAWCGKXQPGBPOT-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
CCCCC(=O)N1C[C@H](C)S/C1=N\c1cccnc1	65562207	CMTDGISLPLLEQR-NLPIWRNCSA-N	277.393	3.223	30	40	CGEB	
CCc1cnccc1C(=O)N[C@H](C#N)c1cccc(Cl)c1	97110837	GVQIDNPARVWAKK-OAHLLOKOSA-N	299.761	3.292	30	40	CGEB	
CCc1ccc(NC(=O)[C@H]2CCCO[C@@H]2CC)c(C#N)c1	521394043	SKNUKRCXNCJSMC-GOEBONIOSA-N	286.375	3.264	30	40	CGEB	
O=C1O/C(=C/c2ccccc2)C(=O)c2ccccc21	66322741	ARCIWVMRMBVNNX-GXDHUFHOSA-N	250.253	3.081	30	40	CGEB	
C#CCOc1ccc(Cl)cc1CNC1CCCC1	45945625	MQIDZOKTQSPZNG-UHFFFAOYSA-N	263.768	3.384	30	40	CGEB	
N#CCC(=O)c1ccc(Br)cc1Cl	37367029	VIPPLCMBACIPKZ-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
C/C(=N\Nc1ccc(C(=O)O)cc1)c1cccc(C#N)c1	96291468	HAUAPFMMWFKDCM-WOJGMQOQSA-N	279.299	3.093	30	40	CGEB	
Cc1ccc(C#N)c(NCc2cccc3c2OCCCO3)n1	161971232	QFKSKIUKYJHHCM-UHFFFAOYSA-N	295.342	3.035	30	40	CGEB	
Cc1nc(N2C[C@H]3CCC[C@@H]3C2)c(C#N)c(C)c1Cl	1889079654	ZLSRESQTZPASFO-VXGBXAGGSA-N	275.783	3.460	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1cc(Cl)ccc1O	4707906	VVJDTKALEFMOSX-HWKANZROSA-N	259.692	3.337	30	40	CGEB	
Cc1ccc(CNC(=O)Nc2cccc(OCC#N)c2)cc1	40541313	XMUSZNWOGUELRO-UHFFFAOYSA-N	295.342	3.219	30	40	CGEB	
O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1	1676595	HZKFHDXTSAYOSN-UHFFFAOYSA-N	292.290	3.077	30	40	CGEB	biogenic,in-vivo
COc1cc2c(cc1/C=C/C(=O)c1cccnc1)O[C@H](C)C2	23100788	JCLAIYXNVRXMPM-BTDICHCPSA-N	295.338	3.310	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccc(C)cc1C)c1ccccn1	7008097	LYTRFZIBZANWIA-CPNJWEJPSA-N	298.415	3.409	30	40	CGEB	
CC(C)CN(CCC(=O)Nc1ccccc1C#N)C(C)C	42582745	HERSGKIYIIYYJX-UHFFFAOYSA-N	287.407	3.253	30	40	CGEB	
CCn1c(C)c(C(C)=O)c2cc(OCC#N)ccc21	34398459	OCMMRGGRWFLTKW-UHFFFAOYSA-N	256.305	3.075	30	40	CGEB	
Cc1ccc(O)c(/C=N\c2cccc3nsnc23)c1	100924717	ADSFQFAWQCBDLO-NVNXTCNLSA-N	269.329	3.456	30	40	CGEB	
CCCCCCCCS[C@@H]1CCS(=O)(=O)C1	104387851	FPWDFGMTFVIHRO-GFCCVEGCSA-N	264.456	3.267	30	40	CGEB	
Cc1nn(C(C)C)c(C)c1C(=O)/C=C/c1cccnc1	49487673	MRQYVBLXRISAIH-BQYQJAHWSA-N	269.348	3.372	30	40	CGEB	
O[C@@]1(C#CCN2CCCCC2)c2ccccc2[C@@H]2CCC[C@@H]21	5044021	WTAZDFHOPHONGU-IHPCNDPISA-N	295.426	3.261	30	40	CGEB	
CC(/C=N/Nc1ccc([N+](=O)[O-])cn1)=C\c1ccco1	4739275	PBCZICKLYLIAMC-HQNMPQEDSA-N	272.264	3.084	30	40	CGEB	
CCCCC[C@H](C)NC(=O)COc1ccc(C#N)cc1	7813822	VZGLJPMTNRYILY-ZDUSSCGKSA-N	274.364	3.022	30	40	CGEB	
COc1ccccc1/N=C(\S)Nc1ccccn1	18203579	BHHLCPFNFSARSO-UHFFFAOYSA-N	259.334	3.120	30	40	CGEB	
CC#C[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl	98087206	OJLCOQBXMNAXFY-VIFPVBQESA-N	287.142	3.327	30	40	CGEB	
N#Cc1cncc(N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)n1	516040570	WMNWTXINTJETHB-IAGOWNOFSA-N	288.354	3.173	30	40	CGEB	
CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1	33391547	YKMCPLJHZKZDIR-WJDWOHSUSA-N	285.303	3.440	30	40	CGEB	
C=CC[C@H](C)[C@]12CCN[C@H](Cc3ccc(O)cc31)[C@H]2C	5941736	FFZIDAYPZLTCSZ-DECQCQTCSA-N	271.404	3.396	30	40	CGEB	
C=C1CCC=C(C)CC[C@H](C(=C)C(=O)O)C[C@@H]1O	2332242478	WGXLZHGDRALBOP-KBPBESRZSA-N	250.338	3.071	30	40	CGEB	
Cc1cc(C)c(C#N)c(N(C)Cc2ccsc2)n1	32743558	YHBWUTZAKMMRAM-UHFFFAOYSA-N	257.362	3.268	30	40	CGEB	
CCOc1ccc([C@H](C)NCc2cc(C#N)n(C)c2C)cc1	32860476	RDKSWJXXUXKLNE-ZDUSSCGKSA-N	297.402	3.455	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)C(=O)CC(C)(C)C)c1	103504035	IWVYAKBTNFPMBA-ZDUSSCGKSA-N	272.348	3.079	30	40	CGEB	
C=CCNC(=O)/C=C/c1c(Cl)cccc1Cl	1913657	PXSDEHFVUVDOIK-VOTSOKGWSA-N	256.132	3.309	30	40	CGEB	
N#CCSCC(=O)Nc1ccc(Cl)cc1Cl	36398029	BIBRAJJEPVHROD-UHFFFAOYSA-N	275.160	3.189	30	40	CGEB	
N#Cc1ccccc1CSc1nccn1C1CC1	11894937	KWNWNBMGZAXZHW-UHFFFAOYSA-N	255.346	3.382	30	40	CGEB	
CCCn1c(CN(C)[C@@H](C)CC#N)nc2ccccc21	93090638	PTKIQSFFMVOWFA-ZDUSSCGKSA-N	270.380	3.180	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O	5215728	WDFUQJQGHWCBMK-DHDCSXOGSA-N	267.284	3.097	30	40	CGEB	biogenic
C[C@@H](Nc1cccc(C#N)n1)c1cccc([N+](=O)[O-])c1	178927016	ZZMKBZLLNDGHDB-SNVBAGLBSA-N	268.276	3.035	30	40	CGEB	
Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)c1	17150267	RBFHYEOAMATKJO-UVTDQMKNSA-N	297.383	3.225	30	40	CGEB	
Cc1cccc(C)c1/N=C(\O)CN(C)Cc1ccno1	88832116	OFAKJEGQLIVBJM-UHFFFAOYSA-N	273.336	3.011	30	40	CGEB	
N#CCc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1	89857809	VWCIJJWBVWFARW-INIZCTEOSA-N	292.338	3.006	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1	25043982	KOZVPFDSKJQQRA-UHFFFAOYSA-N	293.351	3.098	30	40	CGEB	
Cc1cc(C)c(C2=N[C@@](C#N)(C(C)(C)C)C(=O)O2)c(C)c1	38337792	UCPNCRZQEOQITE-QGZVFWFLSA-N	284.359	3.224	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2ccc(C)c(C)c21	46084773	PRNQCIFYSZEEHW-SSZFMOIBSA-N	260.337	3.019	30	40	CGEB	
CC[C@H](C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N	225833271	KDSNBORDMUZDAR-JTQLQIEISA-N	272.327	3.038	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@](CC=O)(c2ccccc2)C1	95919613	FXPCFFRTBJJDPZ-QGZVFWFLSA-N	289.375	3.154	30	40	CGEB	
CCOC(=O)C(Cl)=NNc1ccc(C)c(Cl)c1	256080870	DEPVJCSQDKUXOM-UHFFFAOYSA-N	275.135	3.176	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1CCC[C@H](C)C1	260825850	IVBDJFRPKHHCNE-NWDGAFQWSA-N	260.385	3.149	30	40	CGEB	
Cc1ccc(C(=O)/C=C\NCC(=O)c2ccccc2)cc1	16291709	CJKQDASFCNTDSF-QXMHVHEDSA-N	279.339	3.164	30	40	CGEB	
CCO/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1	16681947	JEIADSZKHPJPOX-BMRADRMJSA-N	285.303	3.405	30	40	CGEB	
COc1ccc(CC#N)cc1OCc1ccccc1	16697003	RGKGPOJTJAMAOF-UHFFFAOYSA-N	253.301	3.340	30	40	CGEB	
O=[N+]([O-])c1ccc(/N=C(\Cl)N2CCCCC2)cc1	17425568	SFADOKJFZGSDBG-WYMLVPIESA-N	267.716	3.307	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(OCC#N)cc2)s1	23150498	BGJYUONEWMDVLA-UHFFFAOYSA-N	272.329	3.211	30	40	CGEB	
CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1	529381	LUQFVPQHEAJURV-UHFFFAOYSA-N	269.304	3.186	30	40	CGEB	
N#C[C@H](C(=O)c1ccc(F)cc1)C(=O)c1ccccc1F	103257441	YKSFLXYZZAMHHD-CYBMUJFWSA-N	285.249	3.170	30	40	CGEB	
CC(=O)C[n+]1cccc(C)c1Sc1ccccc1	1579134	GLCDZVREXBTQSK-UHFFFAOYSA-N	258.366	3.023	30	40	CGEB	
CCCCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1	1901823	FTTMNYPHBVDSQL-UHFFFAOYSA-N	287.427	3.497	30	40	CGEB	
Nc1ccc2c(c1)/C(=N/O)c1cc(Br)ccc1-2	104081806	PDRMRMMRZDAZMH-DTQAZKPQSA-N	289.132	3.238	30	40	CGEB	
Oc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1	10118696	XZTOEVBUKBSTJW-LICLKQGHSA-N	260.724	3.169	30	40	CGEB	
N#C[C@@H](C(=O)C1CCCCC1)c1nc2ccccc2[nH]1	4005306	HSBMKQZKXKRZHQ-LBPRGKRZSA-N	267.332	3.319	30	40	CGEB	
Cc1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1	49933504	TZAGFOVOAOWCHL-UHFFFAOYSA-N	264.328	3.438	30	40	CGEB	
Cc1cccc(C2=N/C(=C\c3cccc(C#N)c3)C(=O)O2)c1	14176226	OLCRCNLNJKKQBB-YBEGLDIGSA-N	288.306	3.211	30	40	CGEB	
Oc1ccc(/C=N/N=C2/C[C@@H](c3ccccc3)N=N2)c(O)c1	4575247	AWESEVIGGXETBK-QFMDIYGRSA-N	294.314	3.427	30	40	CGEB	
Cc1nnc(SCc2ccc(C#N)cc2)n1C1CC1	7617202	NNDRWGNIPLPZFV-UHFFFAOYSA-N	270.361	3.085	30	40	CGEB	
Cc1cc(C)nc(NC(=O)N(C)Cc2ccc(C#N)cc2)c1	97142926	KFDYTCYHXMZFPS-UHFFFAOYSA-N	294.358	3.234	30	40	CGEB	
C=C(Cl)CN(Cc1cccc(O)c1)C1CCC(O)CC1	71915028	HRGWNLBWJJAAEK-UHFFFAOYSA-N	295.810	3.250	30	40	CGEB	
C[C@H](c1ccccc1Cl)[S@](=O)CCCC#N	195567902	PIQNVECNLFRPRF-QLJPJBMISA-N	255.770	3.453	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1cccc(C)c1	223705445	RSSASCCOBOPZEG-UHFFFAOYSA-N	268.316	3.037	30	40	CGEB	
Cc1nc(C)c(C/N=C(/O)[C@@H]2CCOc3ccccc32)o1	329171651	KQCQFUQFPLLGHO-CYBMUJFWSA-N	286.331	3.314	30	40	CGEB	
CCCCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N	225831987	COYFXODKIBBNTQ-UHFFFAOYSA-N	288.782	3.381	30	40	CGEB	
CCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N	225846464	MEWSVMLTWBXESD-UHFFFAOYSA-N	295.173	3.254	30	40	CGEB	
CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O	19848455	YNDFBHOSDMSBSV-UHFFFAOYSA-N	297.358	3.178	30	40	CGEB	
C=CCC1CC(=O)C(=C(CC)NOC/C=C\Cl)C(=O)C1	206566347	IYVDZFVBUYXSEF-NPWKTADLSA-N	297.782	3.049	30	40	CGEB	
C=C(CC/C=C(\C)C(=O)O)[C@@]1(O)CC=C(C)CC1	31166646	RMCNAGFAGLJBPK-FDYAIDJWSA-N	250.338	3.215	30	40	CGEB	biogenic,in-vitro
N#CCSCC(=O)Nc1ccc2ccccc2c1	3184321	XOKXDQPEAXMJOY-UHFFFAOYSA-N	256.330	3.035	30	40	CGEB	
C#CCNC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1	32504136	YIPLDCPNOIRUIK-GQCTYLIASA-N	287.668	3.121	30	40	CGEB	
C#CCN(Cc1ncc(Cl)n1C)[C@H]1CCc2ccccc21	52845817	OCIPUMSHOOFZCC-HNNXBMFYSA-N	299.805	3.196	30	40	CGEB	
COc1c(Br)cc(C(C)C)cc1C#N	57339539	RVWGLGVOLKYZAU-UHFFFAOYSA-N	254.127	3.453	30	40	CGEB	
N#CCCCOc1cccnc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	106647725	QASGUUGODBLWQI-IHRRRGAJSA-N	299.374	3.139	30	40	CGEB	
Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCC3)s1	3246318	BFZJQFPPUAZIJQ-FRKPEAEDSA-N	290.413	3.456	30	40	CGEB	
COC(=O)[C@@H](/N=C/c1ccccc1)c1ccccc1	100911933	CQQDENKZGHVZPX-YSKWHIJTSA-N	253.301	3.020	30	40	CGEB	
N#Cc1ccc(CC(=O)N2CCSc3ccccc32)cc1	58202512	NVAPBLUTYHDIEK-UHFFFAOYSA-N	294.379	3.240	30	40	CGEB	
Cc1cccc(C)c1[N+]([O-])=Cc1cccc([N+](=O)[O-])c1	104130345	HTEAMOCTJCJJPH-UHFFFAOYSA-N	270.288	3.473	30	40	CGEB	
O=C(O)c1ccc(N/N=C2\Sc3ccccc3C2=O)cc1	100930265	ISTDTKWJBSTRCB-VKAVYKQESA-N	298.323	3.099	30	40	CGEB	
N#CCSc1nnc(-c2ccco2)n1Cc1ccccc1	2636527	LDRTZGSDLRBEEV-UHFFFAOYSA-N	296.355	3.202	30	40	CGEB	
N#Cc1cccc(OCc2cc(C#N)ccc2F)c1	19427283	ZXYHSEVSQSSNCL-UHFFFAOYSA-N	252.248	3.148	30	40	CGEB	
COc1cccc(C(=O)/C=C/Nc2ccccc2O)c1	4674795	MBPKOEGVGJHWNK-MDZDMXLPSA-N	269.300	3.209	30	40	CGEB	
CN/C(S)=N/N=C\c1cccc(Oc2ccccc2)c1	4749715	PDEMMFYBLPARMB-BOPFTXTBSA-N	285.372	3.318	30	40	CGEB	
COc1ccc(N/N=C2\Sc3ccccc3C2=O)cc1	5910716	QQZHZSRDMVHDJO-ICFOKQHNSA-N	284.340	3.409	30	40	CGEB	
CCCCn1nc(OCc2ccc(C)cc2)c(C#N)c1N	225832217	QYSHQTWTZGVPSW-UHFFFAOYSA-N	284.363	3.025	30	40	CGEB	
CC(=O)C1=C(OB(F)F)c2c(ccc3ccccc23)OC1	197405926	FXHIKZHICREPOG-UHFFFAOYSA-N	288.058	3.473	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)CCCc2ccccn2)n1	96485406	GKOMXMSBZFKUAV-ZDUSSCGKSA-N	285.372	3.046	30	40	CGEB	
CO[C@@H](C)c1nsc(N[C@H](CC#N)c2ccccc2)n1	252484107	FOWJDKSMDHBMHK-CMPLNLGQSA-N	288.376	3.312	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2cccc([C@@H](C)O)c2)C1=O	523208	IJYVNNWYCLWURB-QUVKRXKVSA-N	259.349	3.425	30	40	CGEB	
COc1ccc(C(=O)/C(C#N)=N/Nc2cccc(C)c2)cc1	353336	FPLYYUZLPFABDZ-CAPFRKAQSA-N	293.326	3.178	30	40	CGEB	
FC(F)(F)C(F)(F)[C@@](F)(C[C@@H]1CO1)C(F)(F)F	2530872	SYBLPUZYAVFTTM-DMTCNVIQSA-N	276.098	3.244	30	40	CGEB	
Cc1ccc2c(c1)OC(=O)/C(=C/C(=O)c1ccccc1)N2	101545507	DQKXYZFPWLLNHJ-UVTDQMKNSA-N	279.295	3.093	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(OC)c(F)c2)c1	60392982	ZZGHEBHINBUDDB-UHFFFAOYSA-N	269.275	3.068	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(Cc2cccs2)n1C1CC1	7191907	VEMYTFIOPUBEKO-VIFPVBQESA-N	290.417	3.269	30	40	CGEB	
CCN(CCC#N)C(=O)[C@H](c1ccccc1)C(C)C	95979015	MAMIMNTUYZZKSC-HNNXBMFYSA-N	258.365	3.188	30	40	CGEB	
COc1ccc(N/C=C2/CCC[C@H](C)C2=O)c(OC)c1	409177095	ALXZENSDLIHEJZ-NIANNCQZSA-N	275.348	3.389	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	33313338	HLAMLOSMCXUWDY-DHZHZOJOSA-N	263.293	3.048	30	40	CGEB	
CC(C)Oc1ccc(NC(=O)C(C)(C)C)c(C#N)c1	225785520	PZVGUHXHTQHCFH-UHFFFAOYSA-N	260.337	3.330	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)[C@@H]2Oc3ccccc3[C@H]2C)n1	96410104	JGVDNIPCJUGVCD-BXKDBHETSA-N	286.335	3.081	30	40	CGEB	
N#Cc1ccc2c(c1)O[C@@](F)(Cl)[C@@](F)(Cl)O2	91252452	PFKJVDZATHNTLQ-DTWKUNHWSA-N	266.030	3.054	30	40	CGEB	
CC(=O)O[C@]12/C(=N/O)CCCCC[C@H]1c1ccccc12	16155827	QHNXIXKNGVLYPZ-ZWLMPRDQSA-N	273.332	3.337	30	40	CGEB	
CCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C	4099618	VIBCGVZHVADWJV-UHFFFAOYSA-N	299.370	3.015	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccc(N)cc1	112400	GAXXTEXSJRZAMB-XDHOZWIPSA-N	298.415	3.288	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/c2ccc(C#N)cc2)cc1)C(=O)O	59247802	WCCKGYWQNXYCFN-MKFNJMOCSA-N	294.310	3.161	30	40	CGEB	
COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1	100249033	BWKZQCJMTOAGLW-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
N#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1	6509319	MTQGGSQLIQNBPN-UHFFFAOYSA-N	296.395	3.470	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)O[C@H](C)c1nc2ccccc2o1	95461463	QGSSFTZIKHDTTM-NEPJUHHUSA-N	289.331	3.413	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2ccccc2Cl)c1	14898615	XTWOBBSSXFXAIB-UHFFFAOYSA-N	291.759	3.122	30	40	CGEB	
S=C(NCCc1ccccc1)N/N=C/C1CCCCC1	5783815	SLMCBDBGOAOLJN-QGOAFFKASA-N	289.448	3.259	30	40	CGEB	
N#Cc1c([C@H]2CC=CCC2)cc(-c2ccc[nH]2)nc1N	71751495	NOYGUCLNVNNEEJ-NSHDSACASA-N	264.332	3.354	30	40	CGEB	
CC(=C/c1ccccc1)/C=C/C(=O)c1cnn(C)c1	71853615	GKWUQAPJKRBODT-WOKGKLDWSA-N	252.317	3.263	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cc2ccccc2o1	39960749	BOZTURRMNXQWEL-YQQAZPJKSA-N	296.414	3.419	30	40	CGEB	biogenic,in-vitro
Cc1cccc(-c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)c1	198088578	BFKLDGUTAWGJTI-UHFFFAOYSA-N	295.191	3.356	30	40	CGEB	
O=C(/C=C/[C@@H]1C(=O)Nc2ccccc21)c1cccs1	46085293	YDHCBOFOJUCVCW-AEZGRPFRSA-N	269.325	3.223	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1ccc(F)cc1	223706722	CDXGVKRBPPNZDB-UHFFFAOYSA-N	286.306	3.257	30	40	CGEB	
C=CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1	91690270	UTTVZJLMFGWZQW-UHFFFAOYSA-N	267.369	3.169	30	40	CGEB	
CSC(C)(C)CNC(=O)N[C@H](C)c1ccc(C#N)cc1	96434279	OUYGBDBGOZEXHL-LLVKDONJSA-N	291.420	3.060	30	40	CGEB	
Cc1cc(C#C[C@](C)(O)c2ccccc2)ccc1F	95632365	JKNOAWSNQCGPCP-KRWDZBQOSA-N	254.304	3.393	30	40	CGEB	
COCCOCCCC(F)(F)C(F)(F)C(F)(F)F	1565659622	GBGVIGCQZCLWGH-UHFFFAOYSA-N	286.187	3.263	30	40	CGEB	
C[C@]12CCC[C@@](C)(CO)[C@H]1CC=C1CCC(=O)C=C12	5004465	BLHCNYZWIIXDKE-IXDOHACOSA-N	260.377	3.411	30	40	CGEB	
CSC1(CNc2ccc([N+](=O)[O-])c(C#N)c2)CCC1	227988529	VQUONAUDOAXKRF-UHFFFAOYSA-N	277.349	3.164	30	40	CGEB	
Cc1cc([C@H]2CCCN2c2snc(Cl)c2C#N)no1	51741039	PONKSHWZCJXWFU-SNVBAGLBSA-N	294.767	3.306	30	40	CGEB	
CCCCCCCCNC(=S)n1c([N+](=O)[O-])cnc1C	103010871	NMNFJFOCUZAQKX-UHFFFAOYSA-N	298.412	3.183	30	40	CGEB	
COc1ccc(/C=C/c2ccc(C#N)cn2)cc1[N+](=O)[O-]	171752947	IPJUWYQRJISZCI-GORDUTHDSA-N	281.271	3.040	30	40	CGEB	
C=C(C)Cn1c(CCNC(=O)CCC)nc2ccccc21	2460901	CPFGPUAFTKEMPZ-UHFFFAOYSA-N	285.391	3.071	30	40	CGEB	
N/C(=N\O)c1cc(-c2cc(F)ccc2C(F)(F)F)ccn1	117578676	QXGSHQTZTOFPDH-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1	19732405	KPHDCXIMMRQVFL-UHFFFAOYSA-N	263.344	3.390	30	40	CGEB	
CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N	4795660	GHNHDAOJQMPEPJ-UHFFFAOYSA-N	285.372	3.173	30	40	CGEB	
N#CCc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1	8125957	GIXOTHKKZJQFML-UHFFFAOYSA-N	276.339	3.494	30	40	CGEB	
Cc1cc(C)cc(C(=O)N(CCC#N)[C@@H](C)C2CC2)c1	69529165	KENBOQBDPIAXJI-AWEZNQCLSA-N	270.376	3.458	30	40	CGEB	
N#Cc1cnc2c(F)cc(F)cc2c1NCc1cccnc1	71900380	FFGLDAQFTQIKBE-UHFFFAOYSA-N	296.280	3.392	30	40	CGEB	
N#Cc1ccc(CS(=O)(=O)c2cccc(Cl)c2)cc1	72230661	RJBAIUVLODVKBR-UHFFFAOYSA-N	291.759	3.186	30	40	CGEB	
CCCCCC[C@H](CC=O)NC(=O)OC(C)(C)C	72481768	WFVKPIHJWVLOSX-GFCCVEGCSA-N	257.374	3.439	30	40	CGEB	
Cc1cc(/N=C/N(C)C)n(-c2cccc(Cl)c2)n1	226762256	JNERRKJYYFWRMA-OQLLNIDSSA-N	262.744	3.056	30	40	CGEB	
N#Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1	106263	ZUWOTFMIQQBZLA-RMKNXTFCSA-N	266.275	3.349	30	40	CGEB	
CC(=O)c1sc(N/N=C\c2ccc(F)cc2)nc1C	31854437	YBPGDEUABSATRY-CHHVJCJISA-N	277.324	3.239	30	40	CGEB	
C=CCN1C(=O)/C(=C\c2ccccc2OC)SC1=S	1450797	VRNFTPKBDLWIBP-FMIVXFBMSA-N	291.397	3.082	30	40	CGEB	
CNc1cc(C)c(C#N)c2nc3cc(C)ccc3n12	5337726	KKKIXBXMTIJGLJ-UHFFFAOYSA-N	250.305	3.018	30	40	CGEB	
FC(F)Oc1cc(C(F)(F)F)nc(SC(F)F)n1	40217208	GLJAUFHIXMAUPU-UHFFFAOYSA-N	296.167	3.412	30	40	CGEB	
C=C(C)CN(CC)C(=O)Cc1csc(C(C)C)n1	40523631	KZVRMOIEPQTPLJ-UHFFFAOYSA-N	266.410	3.234	30	40	CGEB	
N#Cc1c(-c2ccco2)c2c([nH]c1=O)-c1ccccc1CC2	159946	BGAILKRVPPNTLW-UHFFFAOYSA-N	288.306	3.272	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1ccc2nccnc2c1	303153	JIKYQFYZMVIGNM-UHFFFAOYSA-N	284.388	3.001	30	40	CGEB	
O=C(O)CC1=C(c2ccc3c(c2)CCCC3)CCC1=O	1708670	HMCVHWBJGDXPFX-UHFFFAOYSA-N	270.328	3.157	30	40	CGEB	
Cc1cc(SCCOc2cccc(C#N)c2)nc(C)n1	53821358	UYRBMONICHWEQQ-UHFFFAOYSA-N	285.372	3.136	30	40	CGEB	
C=CCn1c(C)nc(-c2ccccc2Br)c1N	100761336	GMHPMIRNHZHALN-UHFFFAOYSA-N	292.180	3.389	30	40	CGEB	
CCC(=O)[C@H](C#N)c1ccc(Br)cc1	34975618	KXRUCEUNSJOMMR-SNVBAGLBSA-N	252.111	3.035	30	40	CGEB	
C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(C#N)cc1	57984897	SJKVCIUTCRREIW-SNVBAGLBSA-N	296.292	3.361	30	40	CGEB	
C=CCO[C@@H](C)C(=O)N[C@@H](c1ccc(OC)cc1)C(C)C	58087635	PXWHMWPFMLBDDB-XJKSGUPXSA-N	291.391	3.100	30	40	CGEB	
Cc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1	408589587	DWZOGLANXUCEBX-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
CC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@H]1c1ccco1	408732776	YTSPVRAXHXBKGC-INIZCTEOSA-N	296.326	3.414	30	40	CGEB	
CC[C@@H](C)n1nc(Cc2ccccc2F)c(C#N)c1N	225833162	RMVVMHYKDLECGS-SNVBAGLBSA-N	272.327	3.038	30	40	CGEB	
CCCCCS(=O)(=O)/N=C(\O)[C@@H](C)c1ccsc1	95399607	CUOHFPIHXNHXTH-JTQLQIEISA-N	289.422	3.328	30	40	CGEB	
Cn1ccnc1/C=N/Nc1cc(Cl)cc(Cl)c1	5907219	JZLNTDLEMYGPLA-VIZOYTHASA-N	269.135	3.173	30	40	CGEB	
Cc1nc2ccccc2nc1COc1ccccc1/C=N/O	16265480	JBKYFRJCSCUCJG-VCHYOVAHSA-N	293.326	3.325	30	40	CGEB	
CSc1nc(Cl)c(C#N)c(Nc2ccccc2)n1	2557105	HGKHYIDJADDPDM-UHFFFAOYSA-N	276.752	3.467	30	40	CGEB	
CC(C)(C#N)c1ccc(NC(=O)c2ccco2)cc1	25438112	MGGRISQSLBJOHH-UHFFFAOYSA-N	254.289	3.333	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2C)s1	103503610	ATGKJFLBJKUKSU-LBPRGKRZSA-N	298.367	3.326	30	40	CGEB	
N#Cc1ccc(Br)cc1NN1CCCCC1	95081337	CJEGTNLALULWKA-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
CCOC(=O)c1sc(SC)c2c1CCCC2=NOC	4286447	ZCFWTKKNQLHEQX-UHFFFAOYSA-N	299.417	3.334	30	40	CGEB	
Cc1ccc(NC(=O)N(O)[C@@H]2CCCC[C@@H]2C#N)cc1	4809104	URHMCTZJVWHQPV-TZMCWYRMSA-N	273.336	3.301	30	40	CGEB	
N#CCC[C@H](C#N)CSc1nc2ccccc2o1	7137076	YVQGOJJHUGSLRT-SNVBAGLBSA-N	257.318	3.363	30	40	CGEB	
CC/N=C(/S)NN=C1CCC(C(C)(C)C)CC1	8579788	NNKCLDRIYYLWKG-UHFFFAOYSA-N	255.431	3.474	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(O)cc1	18120937	YLKJFWKCMGEBGT-GYKGCMEESA-N	293.326	3.133	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccccc2COC)c1	75138301	TYZURFGZDDKWNF-UHFFFAOYSA-N	280.327	3.458	30	40	CGEB	
N=c1[nH]nc(-c2cccc(/N=C/c3ccc(O)cc3)c2)s1	408718391	WJSHZCLVWXKIQE-RQZCQDPDSA-N	296.355	3.074	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	85346717	LAVDJROLFQSUHJ-OVCLIPMQSA-N	288.259	3.060	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Cc1cccc(C)c1	225851522	CWUJQZWYOAYSEM-UHFFFAOYSA-N	253.349	3.251	30	40	CGEB	
Cc1ccc(C)c(COc2nn(C(C)(C)C)c(N)c2C#N)c1	225835538	HZGBDYUUASUFOI-UHFFFAOYSA-N	298.390	3.288	30	40	CGEB	
CCOc1cccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)c1	95096134	LTZQWNGFUNLXLF-NWDGAFQWSA-N	276.254	3.104	30	40	CGEB	
Cc1cc(C#N)cc(C)c1OCc1ncnn1C(C)(C)C	282286316	PZLZRRAFGJUOSJ-UHFFFAOYSA-N	284.363	3.101	30	40	CGEB	
C#CC[C@H](OC(=O)c1cccc(Cl)c1F)C1CC1	95418625	KNHHQNXNWGUHTO-LBPRGKRZSA-N	266.699	3.438	30	40	CGEB	
CCOc1ccc(CNCc2cccc(C#N)c2)cc1OC	30914647	PWGDYTXTZKYNND-UHFFFAOYSA-N	296.370	3.255	30	40	CGEB	
C=C(C)CNC(=S)N[C@H]1CCCc2ccccc21	6262237	GQHSZKDKONIIDO-AWEZNQCLSA-N	260.406	3.104	30	40	CGEB	
COCc1cccc(NC(=O)Nc2ccc(C#N)cc2)c1	24741581	VIZIYVDWNCOHDW-UHFFFAOYSA-N	281.315	3.349	30	40	CGEB	
N#Cc1cccc(NCc2nc(-c3cccs3)no2)c1	25066010	UWYVMNAGDYFCRX-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
CC(C)C[C@@H](C#N)NC(=O)c1ccc(Cl)cc1	57538414	MONDFOIDMSQFOC-LBPRGKRZSA-N	250.729	3.008	30	40	CGEB	
C[C@]12CN(C(=O)c3cccs3)[C@]3(C#N)C[C@H]1CC[C@@]23C	101023538	CFAUMHWHPWJMGQ-MEYUZBJRSA-N	286.400	3.293	30	40	CGEB	
C=CCn1c(C)nc(-c2ccc(Br)cc2)c1N	100761357	ZPPQFFILJPAOMV-UHFFFAOYSA-N	292.180	3.389	30	40	CGEB	
COc1ccc(/C=N/Nc2cccc(Cl)n2)c(OC)c1	13896616	NFWQDPDAURBXJX-CXUHLZMHSA-N	291.738	3.198	30	40	CGEB	
COc1ccccc1N[C@H](C)C(=O)Nc1cccc(C#N)c1	7042067	SUBNZEYOQDFLQE-GFCCVEGCSA-N	295.342	3.006	30	40	CGEB	
N/C(=N\O)c1cc(-c2cccc(F)c2C(F)(F)F)ccn1	117576425	QYUPXFRZTKRNHW-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
N#Cc1ccc2c(c1)CO[C@]2(CCCN)c1ccc(F)cc1	6093242	RKUKMUWCRLRPEJ-GOSISDBHSA-N	296.345	3.210	30	40	CGEB	biogenic,world
O=CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1	77312375	FYCDXSYDSNLCLK-INIZCTEOSA-N	283.327	3.243	30	40	CGEB	in-vitro
C[C@]12CC[C@@H]3C4=CC(=O)CC[C@@H]4CC[C@@H]3[C@@H]1CC[C@@H]2O	263606155	QOESCSYPCASRDE-PLABTITMSA-N	274.404	3.489	30	40	CGEB	
N#CCSCCCN1CCS[C@H](c2ccccc2)C1	74991117	XIEAZXPCKBFOEK-HNNXBMFYSA-N	292.473	3.423	30	40	CGEB	
Cc1cc(Cl)ccc1/N=C1\N=C(N)c2ccccc21	15224347	MLLDCINREPVMGF-UHFFFAOYSA-N	269.735	3.446	30	40	CGEB	
O/N=C\c1cc(Br)cc(C(F)(F)F)c1	16159497	IHTCFZSIRFGSFD-PQMHYQBVSA-N	268.032	3.276	30	40	CGEB	
O=C(O)COc1ccc(C(=O)/C=C/c2ccccc2)cc1	5278453	QRZMBMJGILTZSR-IZZDOVSWSA-N	282.295	3.046	30	40	CGEB	
COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1	41065936	OOAZOELKOAXCBE-UHFFFAOYSA-N	267.288	3.211	30	40	CGEB	
CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C	20389471	KCVBFGIOTMADBV-UHFFFAOYSA-N	255.296	3.212	30	40	CGEB	aggregator
Cc1ccc(F)cc1NC(=O)COc1ccccc1C#N	3602003	YCGZAJSGMAWGIL-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1cccc2ncccc12	65576902	NYGXUOUZZGCPKK-UHFFFAOYSA-N	254.333	3.273	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/Nc1ccccc1	18077140	HOQAYVINRJASEB-YAJBTMAUSA-N	292.342	3.123	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@@H]2c2ccccc2)cc1	218045808	VGLZIJRZVXYUFJ-IXDOHACOSA-N	297.379	3.075	30	40	CGEB	
Cc1ccc(-c2ccc(/C=C/C(=O)NO)o2)cc1Cl	226290660	JHJKKTUUECVKIE-FNORWQNLSA-N	277.707	3.427	30	40	CGEB	
Cc1ccc([C@H]2CN(C[C@@H](C#N)CCC#N)CCO2)c(C)c1	195531484	NTXBLCSQXBFUHU-SJLPKXTDSA-N	297.402	3.120	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Oc1ccccc1C	225879299	YSAUZYUPECQLER-UHFFFAOYSA-N	253.305	3.229	30	40	CGEB	
CN(C)c1ccc(C=Nc2ccc([N+](=O)[O-])cc2)cc1	254868125	RLDPRVKBHPQKIK-UHFFFAOYSA-N	269.304	3.411	30	40	CGEB	
CCCN(CC#Cc1cc(OC)cc(OC)c1)CCC	95632002	MRKVMOBRKSVISV-UHFFFAOYSA-N	275.392	3.177	30	40	CGEB	
N#Cc1cnccc1/C=C/c1cn2cc(Cl)ccc2n1	390834582	GEDIUVDYRXGFNR-HNQUOIGGSA-N	280.718	3.425	30	40	CGEB	
N#Cc1ccccc1NC(=O)/C=C/c1cccs1	79163	LWPCILWRMJMRIU-BQYQJAHWSA-N	254.314	3.272	30	40	CGEB	
Cc1ccccc1NC(=O)[C@@H](C#N)Cc1cccs1	420094	RHKBDXZMXODPIJ-GFCCVEGCSA-N	270.357	3.378	30	40	CGEB	
CCc1cccc2c(C(=O)C[n+]3ccc(C)cc3)c[nH]c12	7712977	ZNONRQKDZBBSTC-UHFFFAOYSA-O	279.363	3.209	30	40	CGEB	
C=C(C)CN(C)CC(=O)Nc1c(Cl)cccc1Cl	9315336	MCCRYVWHQGDRQF-UHFFFAOYSA-N	287.190	3.440	30	40	CGEB	
CCCCCCCCCCCC[S@@](=O)C(CO)CO	100246179	MIWDAOVBJNAGQH-IBGZPJMESA-N	292.485	3.009	30	40	CGEB	
N#Cc1ccc(NCc2nc3ccccc3s2)nc1	40480115	QDXPIZZDMGBQCF-UHFFFAOYSA-N	266.329	3.175	30	40	CGEB	
Cc1cc(O)ccc1/N=C\c1ccc(N2CCOCC2)cc1	3110105	NYHVBZMJYXCLGX-UYRXBGFRSA-N	296.370	3.288	30	40	CGEB	
COCc1cc(C)nc(NCc2ccccc2)c1C#N	25766618	MOFDXACMIPRWAC-UHFFFAOYSA-N	267.332	3.020	30	40	CGEB	
COc1ccc(/C=N/c2c(C)noc2C)cc1OC	58406432	JEACQAPRRNUCTR-OVCLIPMQSA-N	260.293	3.059	30	40	CGEB	
C[C@@H](CCc1ccccc1)Sc1ncc(C#N)c(N)n1	48628359	URXHVXLZVBBOAW-NSHDSACASA-N	284.388	3.044	30	40	CGEB	
CC(=O)/C=C(\C)Nc1c(N)sc2nc(C)cc(C)c12	4707318	ACUZLMSKTYUIGF-RMKNXTFCSA-N	275.377	3.400	30	40	CGEB	
CC(C)(C)CC(=O)N1CCC(Nc2cccc(C#N)c2)CC1	97080832	SULBHFCWKHQPMY-UHFFFAOYSA-N	299.418	3.397	30	40	CGEB	
CCOc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1O	9954495	APOGYZXWGNTKQY-XYOKQWHBSA-N	296.322	3.319	30	40	CGEB	
Cc1nc(SCc2ccccc2)ccc1/C=N/O	72224481	DOYGJICIZVNDHE-OQLLNIDSSA-N	258.346	3.490	30	40	CGEB	
O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N/O)o1	70461223	MWDREGOXCCAKQE-AWNIVKPZSA-N	266.640	3.316	30	40	CGEB	
CN(C)/C=C/C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	85347784	HILXGRXBVKOZDQ-ZHACJKMWSA-N	290.363	3.292	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1	97096712	FNZZHBWJBKIXRK-QMMMGPOBSA-N	296.714	3.062	30	40	CGEB	
Oc1ccc(/C=N\Nc2nc3ccccc3s2)c(O)c1	17302721	LOJVMPWEUHXTBY-NVNXTCNLSA-N	285.328	3.154	30	40	CGEB	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC(C)CC1	555500	BHNLARIZPAOLHU-UHFFFAOYSA-N	295.386	3.080	30	40	CGEB	
CC(C)n1cc(C(=O)/C=C/c2cccc(C#N)c2)cn1	58231165	UNHMKXXATMMSIF-VOTSOKGWSA-N	265.316	3.232	30	40	CGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCCCCC1	12932173	COAYAIGKNGYWCN-UHFFFAOYSA-N	297.358	3.267	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1cc2c(cc1C)OCO2	96004909	OVBSYIAYHMDHBZ-UHFFFAOYSA-N	276.336	3.154	30	40	CGEB	
Cc1cc(C)c(C#N)c(S[C@H](C(=O)O)c2ccccc2)n1	6390222	RYCOWBUMDXEGEJ-AWEZNQCLSA-N	298.367	3.488	30	40	CGEB	
CCN(CCC#N)C(=O)CCc1ccc(Cl)cc1	72255154	PZHNIBUKCGVSNU-UHFFFAOYSA-N	264.756	3.035	30	40	CGEB	
Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(C#N)cc1	71876652	PFKMGBXUSGFUJY-QGZVFWFLSA-N	294.402	3.246	30	40	CGEB	
CN(C)CC#C[C@](O)(c1ccccc1)C1(C)CCCC1	67319225	HZWJTGSKPQMHFP-SFHVURJKSA-N	271.404	3.020	30	40	CGEB	
N#Cc1ccc(I)c2ccccc12	71256854	RMUURFZKCLOPQH-UHFFFAOYSA-N	279.080	3.316	30	40	CGEB	
CC(F)(F)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1	222192946	LSXHIUPUPGBLNT-UHFFFAOYSA-N	286.102	3.237	30	40	CGEB	
CCCCn1c2ccccc2n2c(N=[N+]=[N-])nnc12	85389328	JPPRNCGTJIKORE-UHFFFAOYSA-N	255.285	3.426	30	40	CGEB	
N#Cc1cccc(-c2cncc(Br)c2)c1	237974272	PLLHOMZLIJUMHE-UHFFFAOYSA-N	259.106	3.383	30	40	CGEB	
CCCCC[C@H]1/C(=N\OC(C)=O)CC[C@H]1CC(=O)OC	4023404	UOKKDVAEKABFRY-XKJOCENUSA-N	283.368	3.075	30	40	CGEB	
O=C(OCCCF)OCC(F)(F)[C@@H](F)C(F)(F)F	169795663	OPQKRRIPWBRZKO-RXMQYKEDSA-N	286.143	3.035	30	40	CGEB	
C[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1590713	FHFGLPJJZGSQLF-OALRPVAKSA-N	251.757	3.120	30	40	CGEB	
C/C(=N\NC(=S)Nc1cccnc1)c1ccc(C)c(C)c1	6332544	HLSVKZWWLQUHIE-CPNJWEJPSA-N	298.415	3.409	30	40	CGEB	
CCc1nc(C#N)c(N/N=C/c2ccc(Cl)cc2)o1	15226418	GSZAMGLXVBENDN-LZYBPNLTSA-N	274.711	3.208	30	40	CGEB	
N#Cc1ccccc1OCC(=O)N1CCC[C@H]2CCCC[C@@H]21	19312913	UKKHCILSKIWQFW-ZBFHGGJFSA-N	298.386	3.118	30	40	CGEB	
CC/C(=C/C(=O)c1ccncc1)Nc1ccc(O)cc1	8576272	INTUOUMIDBEIJA-QBFSEMIESA-N	268.316	3.376	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1cccnc1)C2	100261536	SMDYRFAVSWONNF-PBHICJAKSA-N	270.376	3.080	30	40	CGEB	
C=CCn1c(C)cs/c1=N/c1ccc(C(C)=O)cc1	12732562	WNWSSDJVOBAXCC-FOCLMDBBSA-N	272.373	3.479	30	40	CGEB	
C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(C)cc1	5092107	KVEDPAZZOMGBRP-DEDYPNTBSA-N	291.354	3.286	30	40	CGEB	
CCOc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1OC	6510465	HIIMNSAEEJPJTB-UHFFFAOYSA-N	296.326	3.218	30	40	CGEB	
C[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccn1	68658845	QINLGZVETUPZQC-SECBINFHSA-N	259.259	3.405	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1NCCCC(F)(F)F	97987394	HKPLZTBTVRLASL-UHFFFAOYSA-N	273.214	3.221	30	40	CGEB	
Cc1c(Cl)cc(C#N)cc1I	26508443	HFYQTMRKFCIYAN-UHFFFAOYSA-N	277.492	3.125	30	40	CGEB	
C=CCOc1cccc(NC(=O)c2cccc(N)c2C)c1	216875602	MRGLFDSEKJSRMR-UHFFFAOYSA-N	282.343	3.394	30	40	CGEB	
CCC(=O)Nc1ccc(/N=C/c2cccc(OC)c2O)cc1	5950740	ZNHIXLQYRUODMT-WOJGMQOQSA-N	298.342	3.500	30	40	CGEB	
C=C(C)CNC(=O)Nc1cccc(-c2ncc(C)o2)c1	157374670	NQCSMHKHDRGCMN-UHFFFAOYSA-N	271.320	3.348	30	40	CGEB	
N#C[C@H](C(=O)C(F)(F)F)c1nc2ccccc2s1	46561	JGDPKSLTNWCDOV-ZCFIWIBFSA-N	270.235	3.035	30	40	CGEB	
CN(CCCOc1ccccc1)C(=O)c1cccc(C#N)c1	31365783	HDXCTYWOOFLYPK-UHFFFAOYSA-N	294.354	3.099	30	40	CGEB	
CC(=O)c1ccccc1NCCOc1ccc(C#N)cc1	52774113	XNPICFQRRBPOFB-UHFFFAOYSA-N	280.327	3.252	30	40	CGEB	
COc1cc(/C=N/Nc2ccc(C)cc2)cc(OC)c1O	4933480	FPHAYYCRRONFAR-LICLKQGHSA-N	286.331	3.164	30	40	CGEB	
Cc1ccc(NCC(=O)Nc2ccccc2C#N)cc1F	10023948	OHXFCDUNSILVOW-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
COc1ccc(COc2ccc(C#N)c(F)c2)cc1	113277981	PLZYGXRMUHARPA-UHFFFAOYSA-N	257.264	3.285	30	40	CGEB	
Cc1ccc(/N=C(/c2ccccc2)N2CCOCC2)cc1	101416088	OAGKJSSEIPLGOO-HNENSFHCSA-N	280.371	3.406	30	40	CGEB	
CCCCCCCC(=O)Nc1ccccc1CC(N)=O	59025528	FALCSFNFHUEGDI-UHFFFAOYSA-N	276.380	3.013	30	40	CGEB	
CC1=C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1	5296382	XZXWZRUSEVHJHA-GXDHUFHOSA-N	290.279	3.401	30	40	CGEB	
CCCn1c(=O)n(Cc2ccc(C#N)cc2)c2ccccc21	6590146	MIGXRDHVOMOFKM-UHFFFAOYSA-N	291.354	3.133	30	40	CGEB	
CCn1c(SCCCCC#N)nc2cnccc21	96493895	AYKZSXFBTRILKW-UHFFFAOYSA-N	260.366	3.237	30	40	CGEB	
COc1ccccc1N[C@@H](C#N)c1ccccc1OC	37938697	XHPOQLQFTHVOHD-AWEZNQCLSA-N	268.316	3.381	30	40	CGEB	
N#CCCn1nc(-c2ccc3c(c2)CCC3)[nH]c1=S	78938941	PWEKLRKQJUDRDV-UHFFFAOYSA-N	270.361	3.010	30	40	CGEB	
CC(C)c1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1	139783684	AMBXUFXRJBNGJR-RGVLZGJSSA-N	296.370	3.425	30	40	CGEB	
C[C@H]1CN([C@@H](C#N)c2cccc(Cl)c2Cl)CCO1	41194379	AACRHGBJUGBSAK-CABZTGNLSA-N	285.174	3.279	30	40	CGEB	
CN(C)c1ccc(/C=N/OCc2ccccc2C#N)cc1	15553190	INYQPJWWLXGWBU-XDHOZWIPSA-N	279.343	3.175	30	40	CGEB	
N#C[C@@H](/C=C/c1ccccc1)Nc1ccccc1CO	1578835	BRAZGJXSZBRPBE-SIFUEBAJSA-N	264.328	3.196	30	40	CGEB	
COC(=O)[C@H](/N=C/c1ccccc1)c1ccccc1	100911931	CQQDENKZGHVZPX-YHZJOHHESA-N	253.301	3.020	30	40	CGEB	
C=CCNC(=O)C(=O)NCCCCCCCCCCCC	33355430	PITLQZNPDZSUKU-UHFFFAOYSA-N	296.455	3.326	30	40	CGEB	
N#Cc1nccnc1Oc1cccc(C(F)(F)F)c1	149653	MKJNUOJXWUIYTN-UHFFFAOYSA-N	265.194	3.159	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1ccccc1	100993087	FMKNLCVNJPSKOO-UHFFFAOYSA-N	276.380	3.102	30	40	CGEB	
Cc1ccc(/N=C2/c3ccccc3C(=O)[C@H]2[N+](=O)[O-])c(C)c1	4142499	RQQNXOXUASYLGS-UKJPIOLTSA-N	294.310	3.266	30	40	CGEB	
Cc1cccc(NC(=O)CNc2cccc(C#N)c2)c1C	4904568	BZNPJGRZECYCLR-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
N#CC1(NC(=O)CNc2cccc3ccccc23)CCCC1	15289308	GKLMFKFWHAKFHP-UHFFFAOYSA-N	293.370	3.204	30	40	CGEB	
CC(C)Cc1ccc(C(=O)C2(C#N)CCOCC2)cc1	85395737	MEIIWEOVPOQWQU-UHFFFAOYSA-N	271.360	3.388	30	40	CGEB	
C=CCOC(=O)c1cc(NC)ccc1N1CCCCC1	226278828	NEODIHRVMCUUQT-UHFFFAOYSA-N	274.364	3.061	30	40	CGEB	
CCCCn1nc(Cc2ccc(C)cc2)c(C#N)c1N	225832025	WOQNKQRPSDDDMR-UHFFFAOYSA-N	268.364	3.036	30	40	CGEB	
C=CCCC(=O)N(CC)Cc1ccc2[nH]ccc2c1	195577469	YJNSVBZCIQKQJA-UHFFFAOYSA-N	256.349	3.483	30	40	CGEB	
C=C(Br)Cc1c(OC)cccc1OC	43208797	WSTDHJYEWJMJTE-UHFFFAOYSA-N	257.127	3.155	30	40	CGEB	
Cc1nc2ccc(/N=C/c3ccc(O)cc3)cc2[nH]1	361961	OMAIYPYKZBMFDW-CXUHLZMHSA-N	251.289	3.328	30	40	CGEB	
C=CCCC(=O)N[C@H]1CCCN(CC2CCCCC2)C1	12706726	SQAXJNDAQBEJQZ-INIZCTEOSA-N	278.440	3.114	30	40	CGEB	
N#Cc1ccccc1OCc1noc(-c2cccs2)n1	30022262	MBOOJIQAPMSDIR-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
CN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CCCC2=O	67221	SFFWVNHGSDVUOD-AWEZNQCLSA-N	290.750	3.043	30	40	CGEB	
Cc1nc(Br)c(C#N)c(C)c1Br	65257	VFCWEZUXDPKVTC-UHFFFAOYSA-N	289.958	3.095	30	40	CGEB	
Cn1c(-c2ccc(Cl)c(Cl)c2)ccc(C#N)c1=O	3128256	GZPAICQTIJGREE-UHFFFAOYSA-N	279.126	3.231	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H](C#N)c2ccccc2Cl)cc1	95396725	BCYYSFHRNPPZIP-HNNXBMFYSA-N	295.729	3.206	30	40	CGEB	
C=CCSc1ccccc1NC(=O)c1cnccn1	25733982	FMHVPVGFNAHTQO-UHFFFAOYSA-N	271.345	3.007	30	40	CGEB	
CCOC(=O)[C@@H](C)/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366708	GEGBQHOGUACZJJ-OZWOYLCNSA-N	264.365	3.137	30	40	CGEB	
Cc1ccc(C)c(-c2csc(NC(=O)CC#N)n2)c1	3887024	DFLIYVZMECVMIK-UHFFFAOYSA-N	271.345	3.279	30	40	CGEB	
CCOc1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1	408905354	XSFNOMQRNLXNBL-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
CCCCOc1c(C#N)cc([N+](=O)[O-])cc1OCC	225291535	SBVNAMFQKKVLJR-UHFFFAOYSA-N	264.281	3.044	30	40	CGEB	
C=CCn1c(CCc2ccccc2)ccc1C(=O)OC	226028809	NZGZUEJWUGEORM-UHFFFAOYSA-N	269.344	3.246	30	40	CGEB	
Cc1ccccc1C[C@H](C)Nc1ccc(C#N)cn1	49321368	QAQIUYABUBQLSZ-ZDUSSCGKSA-N	251.333	3.305	30	40	CGEB	
C=CC[C@H](CC)NC(=O)Nc1c(CC)noc1C	390835497	ORODWHCLVNLMSD-JTQLQIEISA-N	251.330	3.022	30	40	CGEB	
C[N+](C)(CC#Cc1ccccc1)Cc1ccccc1	5008233	SHJPJGSTJJSQGX-UHFFFAOYSA-N	250.365	3.315	30	40	CGEB	
COc1cc(C#N)c(C(=O)c2ccc(C)cc2)cc1OC	12860396	CFHGTDZKSGIWJR-UHFFFAOYSA-N	281.311	3.115	30	40	CGEB	
COc1ccc(C/C(=N/O)c2ccc(OC)cc2)cc1	13468844	HQIRMFJXORPNQN-MSUUIHNZSA-N	271.316	3.125	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1	5275083	JITMOHYMUMTQBM-MDZDMXLPSA-N	283.283	3.500	30	40	CGEB	
N#Cc1ccccc1COc1ccc(/C=C/C(=O)O)cc1	4419150	LTFRCHSGSRBZFN-JXMROGBWSA-N	279.295	3.235	30	40	CGEB	
Cc1cccc(NC(=O)c2cccc(C#N)c2)c1C	3518693	JIPGEQVWSFNPBO-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
N#C[C@H]1C(=O)N[C@@H](c2cccs2)C[C@@H]1c1cccs1	49122	IVWPPTBECFOESB-HBNTYKKESA-N	288.397	3.294	30	40	CGEB	
C=CCNC(=O)CCCOc1ccc(Cl)c(C)c1	1787167	JABVBPSHFZBNGE-UHFFFAOYSA-N	267.756	3.110	30	40	CGEB	
N#CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	4890852	WVXBFCXZLNNAGI-UHFFFAOYSA-N	290.304	3.041	30	40	CGEB	
COc1ccc(N(N=C(C#N)C#N)c2ccccc2)cc1	3208241	FNPXKPLLBVPMDD-UHFFFAOYSA-N	276.299	3.236	30	40	CGEB	
C#Cc1cccc(NC(=O)N(Cc2ccncc2)C2CC2)c1	58357137	LIWIPJLAZMDRMH-UHFFFAOYSA-N	291.354	3.259	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)c1ccc(C)c(OC)c1	58357959	AKNQFZZHPPXEAO-UHFFFAOYSA-N	287.281	3.194	30	40	CGEB	
C=CCOc1ccc(C(=O)NCCOc2ccccc2)cc1	29225087	PQXNFQFVPUGMFO-UHFFFAOYSA-N	297.354	3.060	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1ccc(F)cc1F	19486005	AUWXAZXEBMVOHS-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C=CCOc1ccc(/C=N/Nc2ccccn2)cc1OC	5687986	VGONNCRJCGVGLL-LDADJPATSA-N	283.331	3.101	30	40	CGEB	
O=C(O)CC/C(=N\Nc1ccccc1)c1ccccc1	6996411	SADUXROHYZRYOB-OBGWFSINSA-N	268.316	3.368	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)cc1	18254999	GUCZFJHBFYVVMH-MDZDMXLPSA-N	298.298	3.412	30	40	CGEB	
Cc1ccccc1N/N=C/c1cc([N+](=O)[O-])ccc1O	35982158	ABNNWUKRWDZFRO-OQLLNIDSSA-N	271.276	3.055	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(C#N)c2)c(OC)c1	40140022	SOWUEVIJFPUCPD-VQHVLOKHSA-N	293.322	3.472	30	40	CGEB	
CC(C)C[C@H](C#N)NC(=O)c1ccc(Cl)cc1	57538415	MONDFOIDMSQFOC-GFCCVEGCSA-N	250.729	3.008	30	40	CGEB	
CC(=O)CCOCCC(F)(C(F)(F)F)C(F)(F)F	1083806942	BRMUQIGADMIMLW-UHFFFAOYSA-N	284.171	3.205	30	40	CGEB	
O=C(/C=C\Nc1ccc(F)cc1F)C(F)(F)F	100311422	IGTOXEOKGNMXHE-ARJAWSKDSA-N	251.154	3.022	30	40	CGEB	
C[C@]1(CO)CCC[C@@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12	5104811	UEQNSYSNOGQLKL-YYQUZTFQSA-N	262.393	3.491	30	40	CGEB	
C[C@@H]1C/C(=N\N2C(=O)CSC2=S)CC(C)(C)C1	6183100	BIZNYOKAYBNFLJ-AHWGFSDVSA-N	270.423	3.049	30	40	CGEB	
N#Cc1cccc(COC(=O)c2ccc(Cl)cc2N)c1	13018447	SUDNZMYQRWUEDE-UHFFFAOYSA-N	286.718	3.151	30	40	CGEB	
N#CC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	32128226	BHNBUTANLVCMEZ-UHFFFAOYSA-N	282.265	3.081	30	40	CGEB	
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2	18286596	XEQQXDGJVCIHHN-OVCLIPMQSA-N	270.244	3.074	30	40	CGEB	
CC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O	5437294	SUVCQOYPUMJGEU-ZSOIEALJSA-N	284.267	3.130	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/Nc1ccccc1	100987051	HOQAYVINRJASEB-IQFISFIMSA-N	292.342	3.123	30	40	CGEB	
CCCCCCCC(=O)C(=O)c1ccc(O)cc1O	1563304	ONPWVVFMJWLDTN-UHFFFAOYSA-N	264.321	3.210	30	40	CGEB	
C=C(C)C(CCCCC)(C(=O)OCC)C(=O)OCC	1716629	UKWZDNFSDTYSJQ-UHFFFAOYSA-N	270.369	3.255	30	40	CGEB	
COc1c(C#N)cc(-c2ccccc2)cc1[N+](=O)[O-]	57339978	BLXFPRNYWVYAAC-UHFFFAOYSA-N	254.245	3.142	30	40	CGEB	
Cc1ccc(C)c2c(C)c(C(=O)N(C)CCC#N)oc12	58268468	WQISGRCOUFMQQG-UHFFFAOYSA-N	270.332	3.344	30	40	CGEB	
CN(C)c1cccc(C(=O)OCc2ccc(C#N)cc2F)c1	11151193	RZNMSPVWMGVRQA-UHFFFAOYSA-N	298.317	3.120	30	40	CGEB	
Cc1ccc2nc(Cl)c(/C=N/n3c(C)nnc3C)cc2c1	2630860	WGYWGZQFTNUBBV-CAOOACKPSA-N	299.765	3.287	30	40	CGEB	
C=CCn1c(C)nnc1SCc1cccc(F)c1	13989920	XMDFKIHOKOTSQF-UHFFFAOYSA-N	263.341	3.204	30	40	CGEB	
COc1cccc(C2=NN/C(=N\c3ccccc3)SC2)c1	6832064	VUQAQPATXWFTFS-UHFFFAOYSA-N	297.383	3.423	30	40	CGEB	
CC(C)C[C@@H](C#N)NC(=O)CCCOc1ccccc1F	69484388	ZSVUCHAWMMOTAQ-ZDUSSCGKSA-N	292.354	3.039	30	40	CGEB	
C=CCNc1nc(Nc2cccc(C)c2)c2cnn(C)c2n1	17135431	PSOJNWIYGFGMGF-UHFFFAOYSA-N	294.362	3.013	30	40	CGEB	
CN(C(=O)/C=C/c1cccc(C#N)c1)C1CCCCC1	33145169	ABTSHTFVWPQWFG-ZHACJKMWSA-N	268.360	3.363	30	40	CGEB	
N#CCC(=O)c1c[nH]c2cc(Br)ccc12	35605868	ZESUTWLLHSUQED-UHFFFAOYSA-N	263.094	3.027	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2nsnc2c1	620305915	WDXNGAGAVSCOAQ-TXEJJXNPSA-N	285.372	3.015	30	40	CGEB	
N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)cc1	33147121	OQIQCWKKNUHRMZ-UHFFFAOYSA-N	289.294	3.466	30	40	CGEB	
C=CCOc1cccc([C@H]2NC(=O)c3ccccc3N2)c1	9516521	WZDSZZIJRUGUIO-MRXNPFEDSA-N	280.327	3.106	30	40	CGEB	
N#Cc1ccsc1NC(=O)CSc1ccccc1	3383231	LPDQIVRRYWNMHT-UHFFFAOYSA-N	274.370	3.351	30	40	CGEB	
N#Cc1cc2ccccc2nc1N1CCC(F)(F)CC1	404777532	LVXKAVDPWSESHS-UHFFFAOYSA-N	273.286	3.342	30	40	CGEB	
N#CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1	319396	LJOFZNXEFHRDHG-UHFFFAOYSA-N	291.763	3.239	30	40	CGEB	
C[C@H]1C[C@@](CC#N)(Cc2ccccc2)[C@H](C)CN1C	4006539	RNTBUEWRNSUQKM-VYDXJSESSA-N	256.393	3.489	30	40	CGEB	
Cc1cc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)no1	27888756	FWDILVLFBZFPDG-INIZCTEOSA-N	285.322	3.331	30	40	CGEB	
C=CCn1c(SCC#N)nnc1C1CCCCC1	36397995	YCBNDQLSZIMLHT-UHFFFAOYSA-N	262.382	3.127	30	40	CGEB	
N#Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1	3494339	YJEPUUSTBOWZML-UHFFFAOYSA-N	292.338	3.064	30	40	CGEB	
C=C(C)Cn1cnc2c(sc3nc(C)c(C)cc32)c1=O	13683725	YLNQSCVKNDVBSF-UHFFFAOYSA-N	285.372	3.199	30	40	CGEB	
C[C@H](Sc1ccc(C#N)cc1)C(=O)NC1CCCC1	65595038	IZKOZKIVRFGJHW-NSHDSACASA-N	274.389	3.098	30	40	CGEB	
CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21	5696814	LPNQTQXPHBVZQB-QKRFLKLASA-N	297.358	3.085	30	40	CGEB	
C=CCOc1ccccc1/C=N/NCc1ccccc1OC	20762680	AAJKNIMUXRGAFP-XSFVSMFZSA-N	296.370	3.384	30	40	CGEB	
N#CC1(NC(=O)CSc2ccc3ccccc3c2)CCC1	84606052	RBZNLJXMBQJQCI-UHFFFAOYSA-N	296.395	3.494	30	40	CGEB	
Cc1ccccc1/C=N/OCc1cccc([N+](=O)[O-])c1	21038053	FCVSLRMXFVRYBT-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
COC(=O)c1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1	225887154	HVWHMBNCJQWPQP-UHFFFAOYSA-N	299.330	3.102	30	40	CGEB	
N#Cc1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1	44842513	LUISTZWSYGINGH-VOTSOKGWSA-N	292.294	3.095	30	40	CGEB	
CC(C)(C#N)CCCOc1cc(Cl)ccc1C(N)=O	96447707	LXVBYMQKJGKZFC-UHFFFAOYSA-N	280.755	3.148	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccc(Cl)cc1C	95633415	RCTBFXMUNZYOMU-LBPRGKRZSA-N	252.741	3.399	30	40	CGEB	
O=C(/C(=N\O)c1ccc(Cl)cc1)c1ccccc1	16978868	FHODHVXMGYXGGR-SSZFMOIBSA-N	259.692	3.401	30	40	CGEB	
N#Cc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12	226361708	PRIAUZSSYVOSGI-UHFFFAOYSA-N	291.266	3.110	30	40	CGEB	
C=CCc1cccc(/C=N/Nc2ccccc2[N+](=O)[O-])c1O	4401922	PRBJRUVKDHHKGA-GZTJUZNOSA-N	297.314	3.475	30	40	CGEB	
Cc1ccc(-n2c(C)nc3cc(C#N)c(C#N)cc32)cc1	15080239	GMCPPYOCDUAHBM-UHFFFAOYSA-N	272.311	3.386	30	40	CGEB	
C=CCCC(=O)NC[C@H](O)c1csc2ccccc12	585370582	DLQWINSLVICQNN-ZDUSSCGKSA-N	275.373	3.017	30	40	CGEB	
COc1ccc(C(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1	103503135	JBKAWCUPTHKTSF-ZDUSSCGKSA-N	273.332	3.023	30	40	CGEB	
Cc1noc(CNc2cccc(C#Cc3cccs3)c2)n1	42120854	LGOFYDAWARPZNJ-UHFFFAOYSA-N	295.367	3.451	30	40	CGEB	
CC(C)S(=O)(=O)/N=C(\O)[C@H](C)c1ccc(Cl)s1	79023949	USSZTUIIHADMSC-SSDOTTSWSA-N	295.813	3.200	30	40	CGEB	
C/C(=C\C(=O)c1ccc(O)cc1)Nc1ccc([N+](=O)[O-])cc1	6691183	MOKQGUNCXJUNDH-ZHACJKMWSA-N	298.298	3.499	30	40	CGEB	
Cc1ccc(C#N)cc1NC(=O)N(C)Cc1ccco1	58453593	MQWIKUMXTNRBAU-UHFFFAOYSA-N	269.304	3.124	30	40	CGEB	
CCCCc1c(C)nc2nc(S[C@@H](C)C#N)nn2c1C	48342444	PUQMVFYRXOZNOT-VIFPVBQESA-N	289.408	3.088	30	40	CGEB	
N#Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1	4434962	WERLMJKXCXESLJ-UHFFFAOYSA-N	277.279	3.244	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)o1	6831003	WPSGRTMJWNLLGS-REZTVBANSA-N	269.226	3.448	30	40	CGEB	
O=C1C(C2=C(O)c3ccccc3C2=O)=C(O)c2ccccc21	17858911	DAIDCXGTHHXDIR-UHFFFAOYSA-N	290.274	3.318	30	40	CGEB	
Cc1ccc([C@H](C#N)NCCc2ccccc2)cc1	19988206	ZRJYKCMHLCIXOS-KRWDZBQOSA-N	250.345	3.392	30	40	CGEB	
CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)CC(=O)N1	4267728	XGSMJLNEMQUTEQ-MRXNPFEDSA-N	291.350	3.447	30	40	CGEB	biogenic
N#Cc1cnn(-c2cccc(Cl)c2)c1Br	72190416	QRLYSVJCOHITPL-UHFFFAOYSA-N	282.528	3.160	30	40	CGEB	
CCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1	225885486	OTWOQOGTJYVESJ-UHFFFAOYSA-N	255.321	3.371	30	40	CGEB	
C=CCc1cc(C(=O)N[C@H](C)C(C)C)ccc1OC	225206754	YLDJQTGBYOLMQN-GFCCVEGCSA-N	261.365	3.198	30	40	CGEB	
O/N=C1\Cc2cc(O)ccc2[C@H](c2ccccc2)C1	255188385	JQRPUDUXVBWPLA-YKBBIGDRSA-N	253.301	3.301	30	40	CGEB	
CCC(=O)OCC#Cc1ccc(OC(C)(C)C)cc1	95631444	GBCPWFLORWGPSG-UHFFFAOYSA-N	260.333	3.169	30	40	CGEB	
N#Cc1cccc(OC(C(F)(F)F)C(F)(F)F)c1	227637355	UDDQVFCCBZQVHC-UHFFFAOYSA-N	269.144	3.430	30	40	CGEB	
N#CCC(=O)Nc1ccccc1Oc1ccccc1	3243182	WZIFFGGGYXSVGO-UHFFFAOYSA-N	252.273	3.331	30	40	CGEB	
CCCOc1cc(Br)c(/C=N\O)cc1OC	102222018	ULFKESQEBHYWKI-QPEQYQDCSA-N	288.141	3.055	30	40	CGEB	
C#Cc1cccc(NC(=O)N(C)Cc2ccc(O)cc2)c1	48312538	YKNUPCWWCMCFCT-UHFFFAOYSA-N	280.327	3.037	30	40	CGEB	
C=CCNC(=O)Nc1ccc(NC(=O)C[C@H]2C=CCC2)cc1	45843468	RAXAKPYRFYGDKD-ZDUSSCGKSA-N	299.374	3.289	30	40	CGEB	
CCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N	8778673	DKBROLTXBMMAKU-UHFFFAOYSA-N	287.326	3.107	30	40	CGEB	
Cc1c(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(C#N)n1C	96662898	NSMPRNWOHYYMAU-NSIKDUERSA-N	297.745	3.351	30	40	CGEB	
COC(=O)c1ccccc1/N=C\c1cc(C)n(C)c1C	408780659	HHILICCUDUKOAU-YVLHZVERSA-N	270.332	3.179	30	40	CGEB	
N#Cc1ccccc1CN1CCC[C@H]1c1noc(C2CC2)n1	76047545	LSBMHDAZDHLAKX-HNNXBMFYSA-N	294.358	3.156	30	40	CGEB	
N#CCCn1ccc(-c2ccc(Br)cc2)n1	95438771	HZHXMZFFPPSNJD-UHFFFAOYSA-N	276.137	3.226	30	40	CGEB	
N#Cc1cnccc1/C=C/c1cccc(C(=O)O)c1Cl	390834595	GYRRWIZPFZLDRF-SNAWJCMRSA-N	284.702	3.475	30	40	CGEB	
C/C(=N\NC(=S)NC1CC1)c1oc2ccccc2c1C	57598565	MDKMTDJVZMEHOH-LICLKQGHSA-N	287.388	3.092	30	40	CGEB	
C[Si](C)(C)C#Cc1cccnc1Br	196911453	MYUMFSUWUYKQBO-UHFFFAOYSA-N	254.203	3.073	30	40	CGEB	
CC1=C(C)/C(=N\OC(=O)c2ccccc2Cl)C=CC1=O	3074544	XNZLRMHQYSEHQX-LGMDPLHJSA-N	289.718	3.328	30	40	CGEB	
N#C[C@@H](Cc1cccs1)C(=O)Nc1ccccc1F	419732	DLYKJWOKHRGARM-SNVBAGLBSA-N	274.320	3.208	30	40	CGEB	
CCn1nc(C)c(/C=N/Nc2nc3ccccc3o2)c1C	5658774	LQCFZMAJLDTXDS-CXUHLZMHSA-N	283.335	3.107	30	40	CGEB	
Cc1cccc(OCCCNC(=O)c2ccc(C#N)cc2)c1	12397585	OGFVYTANAVIMMQ-UHFFFAOYSA-N	294.354	3.066	30	40	CGEB	
CSC1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(C#N)c1	206755745	OOGSHSQLPIDPDB-YIONKMFJSA-N	286.400	3.057	30	40	CGEB	
N#Cc1cc(N2CCC(F)(F)CC2)nc2ccccc12	404792129	RNQREBWKDLSYLF-UHFFFAOYSA-N	273.286	3.342	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1	7741963	HOYSEOCCEVHZSJ-YCRREMRBSA-N	284.311	3.306	30	40	CGEB	
C=CCNC(=S)Nc1ccc2nc3ccccc3nc2c1	6613969	HCHQFILRVIFZAD-UHFFFAOYSA-N	294.383	3.255	30	40	CGEB	
C=CCOc1ccc(CNCc2ccccn2)cc1OCC	6870255	SBZGAHAWPQZDJC-UHFFFAOYSA-N	298.386	3.335	30	40	CGEB	
CCCCc1c(C)nc(NN=C2CCCCC2)[nH]c1=O	8742075	HZMGKLBAKQLYQJ-UHFFFAOYSA-N	276.384	3.153	30	40	CGEB	
COc1ccc([C@@H](C#N)NC(=O)OCc2ccccc2)cc1	59063694	QZKINGDAYQGVJU-MRXNPFEDSA-N	296.326	3.186	30	40	CGEB	
C=CCNC(=O)c1sc2cc(OC)ccc2c1Cl	27024568	VAOUIBSKRYZDBG-UHFFFAOYSA-N	281.764	3.479	30	40	CGEB	
S=c1[nH]c(-c2ccccc2)cn1/N=C/c1cccnc1	12652581	CBNVOALXDDPCQD-LICLKQGHSA-N	280.356	3.490	30	40	CGEB	
CCCCCCC[C@@H]1C[C@@H](CSc2ncn[nH]2)OC1=O	2484364	CKJSNISMHJMZGU-NEPJUHHUSA-N	297.424	3.189	30	40	CGEB	
CC1(C)CC(=O)C=C(N2CCN(c3ccccc3)CC2)C1	2582192	HJDZMCJYXPLRJR-UHFFFAOYSA-N	284.403	3.082	30	40	CGEB	
Cc1ccccc1/C=N/Nc1nc2ccccc2[nH]1	3902920	XXFBWOQEDTYGCU-MHWRWJLKSA-N	250.305	3.317	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2ncnc3ccccc23)cc1	4513405	ZVRUVONBAFHWPV-RGVLZGJSSA-N	291.358	3.142	30	40	CGEB	
Cc1ccc(N/C(S)=N\C[C@H]2CCCO2)cc1C	5553489	FKZKVUKCZQXVJP-CYBMUJFWSA-N	264.394	3.180	30	40	CGEB	
C[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C#N	5693436	NUUCZVYSLLICES-MFKMUULPSA-N	259.309	3.457	30	40	CGEB	
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cccnc1	18067484	WFPQWUZDCOPHLE-MDWZMJQESA-N	299.330	3.112	30	40	CGEB	
O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)O2	85390101	LCKNXEVKBZRASQ-ZSOIEALJSA-N	284.242	3.140	30	40	CGEB	
CCCCC[C@H]1C/C(=N\O)C=C(C)[C@H]1C(=O)OC	102922865	XZYFNMUHJRGSML-OEHNGEDUSA-N	253.342	3.152	30	40	CGEB	
Oc1ccc(/C=N/c2nnc(-c3ccccc3)s2)cc1O	3169898	UZXOETPGDJZYBT-CXUHLZMHSA-N	297.339	3.367	30	40	CGEB	
COC(=O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1	5354397	PHRIQSGRTGRXLG-FMIVXFBMSA-N	296.322	3.135	30	40	CGEB	
COc1cccc2c1CC/C(=C/c1ccccn1)C2=O	13220669	UVIZRKGFHIKDAE-QXMHVHEDSA-N	265.312	3.303	30	40	CGEB	
O=C(O/N=C/c1cccc(F)c1)c1cccnc1Cl	165228	RZXPHQNFJQOEKR-CAOOACKPSA-N	278.670	3.065	30	40	CGEB	
COc1ccc(Cl)cc1/C=C/C=N\C(C)(C)CO	104099649	SUQXIVLLPFJNPY-VJSUNBITSA-N	267.756	3.204	30	40	CGEB	
Cc1nc(C2CC2)nc(SC[C@@H]2CCCCO2)c1C#N	37170579	LIESPKVKWHUUPL-LBPRGKRZSA-N	289.404	3.195	30	40	CGEB	
C#CCNC(=O)c1sc2cc(F)ccc2c1Cl	83812650	SBSUYGZEJVEVKR-UHFFFAOYSA-N	267.712	3.057	30	40	CGEB	
C#CC[C@H](CC)NC(=O)N(C1CC1)[C@H](C)c1ccco1	86424165	ZPROJGMHPREDAD-OLZOCXBDSA-N	274.364	3.317	30	40	CGEB	
COc1ccccc1C[C@H]1CCCN1C[C@H](C#N)CCC#N	79031455	UUUOJHWMNGLGBZ-DOTOQJQBSA-N	297.402	3.146	30	40	CGEB	
Cc1cc(C)cc(OCC(=O)NC2(C#N)CCCCC2)c1	32666658	JNWDOPGETWCAFO-UHFFFAOYSA-N	286.375	3.025	30	40	CGEB	
COc1ccc(F)cc1C(=O)/C=C/c1cccc(O)c1	23609426	NJAXTKOARVPWPB-FNORWQNLSA-N	272.275	3.436	30	40	CGEB	
COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1C	408910910	LWXDAZRXVLWLOZ-YBEGLDIGSA-N	285.303	3.358	30	40	CGEB	
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1C	408790486	SEPIWHLAZOJLDR-OVCLIPMQSA-N	273.292	3.006	30	40	CGEB	
CC1(C)OB(c2csc(-c3ccccc3)n2)OC1(C)C	198089674	OFLXZKPQZPHIKY-UHFFFAOYSA-N	287.193	3.109	30	40	CGEB	
N#Cc1ccc(-c2sc3ncccc3c2N)cc1	98063816	HWMVVWXIHSICSL-UHFFFAOYSA-N	251.314	3.417	30	40	CGEB	
N#Cc1c(F)cccc1OC(Cl)(Cl)Cl	95215459	YYEZRWWIJAUPRL-UHFFFAOYSA-N	254.475	3.404	30	40	CGEB	
Fc1cc(Cl)cc(C#CCO[C@@H]2CCCCO2)c1	95633339	BUGJDHSSEVWABL-CQSZACIVSA-N	268.715	3.374	30	40	CGEB	
C[C@@H](/C=N/N1C(=O)c2ccccc2C1=O)c1ccccc1	160745	MGMGPUJOGQHNGQ-HWQJWEFDSA-N	278.311	3.072	30	40	CGEB	
O=C1C=C/C(=N\c2ccc3c(c2)Cc2ccccc2-3)O1	17322659	RYJOWVUPJVXLCQ-FBMGVBCBSA-N	261.280	3.401	30	40	CGEB	
C/C(=N\O)c1ccc(OC(=O)c2ccc(C)cc2)cc1	4566502	OGOHPCCCHGTASA-SFQUDFHCSA-N	269.300	3.412	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)O2	429852	AAUFFZAFEPWCBF-DHDCSXOGSA-N	298.269	3.229	30	40	CGEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1F	8126939	RUVZFWIJJNZKJH-UHFFFAOYSA-N	284.290	3.153	30	40	CGEB	
C=CCn1c(S)nnc1CSc1ccccc1	8048463	HBPIXMXTGZUTRG-UHFFFAOYSA-N	263.391	3.045	30	40	CGEB	
N#CCN(C(=O)c1cc2c(F)cccc2s1)C1CC1	58282890	VSGGALFJKQVANA-UHFFFAOYSA-N	274.320	3.169	30	40	CGEB	
N#Cc1ccc(-c2cs/c(=N\C3=NCCCCC3)[nH]2)cc1	6414991	AKHSLTNEJULWKA-UHFFFAOYSA-N	296.399	3.488	30	40	CGEB	
CCC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl	89949386	LFHQUTFUNINCOT-RTXFEEFZSA-N	276.767	3.252	30	40	CGEB	
Cc1cc(C)c(C2=N[C@](C#N)(C(C)(C)C)C(=O)O2)c(C)c1	38337793	UCPNCRZQEOQITE-KRWDZBQOSA-N	284.359	3.224	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(F)c1	78281269	YIJPLEQAMXUAOI-GQCTYLIASA-N	270.259	3.451	30	40	CGEB	
COCc1nc(CSc2cccc(C#N)c2)cs1	96467346	GWYMAQZFQPQGEX-UHFFFAOYSA-N	276.386	3.453	30	40	CGEB	
Cc1ccc(F)cc1C(=O)N(CCC#N)CC(F)(F)F	80798851	UWPYREYNYRCUEG-UHFFFAOYSA-N	288.244	3.052	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c1	5128910	OWDCJJXPFWYUFH-MDZDMXLPSA-N	283.283	3.500	30	40	CGEB	
Oc1ccccc1/C=N\N=C/c1ccccc1Cl	16919540	ICABSMKUDLEVCA-CQRYCMKKSA-N	258.708	3.499	30	40	CGEB	
CC(C)/C(Cl)=N\OC(=O)NCc1ccc(F)cc1	100080068	UAXPQBKDWXOSKB-LFIBNONCSA-N	272.707	3.260	30	40	CGEB	
C=CCc1cc(C(=O)Nc2ccncc2)cc(OC)c1OC	12597202	LAVCZWXWUSIUEB-UHFFFAOYSA-N	298.342	3.080	30	40	CGEB	
COc1ccc2c3c(ccc2c1)C(=O)/C(=C/O)CC3	100583854	FWAIOFYCRRENLB-PKNBQFBNSA-N	254.285	3.419	30	40	CGEB	
Cc1cccc(C)c1C/C(O)=N/S(=O)(=O)C1CCCC1	97147558	SJIHCUKFCUFJAY-UHFFFAOYSA-N	295.404	3.075	30	40	CGEB	
N#Cc1cccc(OCc2nc(-c3ccsc3)no2)c1	12798560	NTZDEKSIGIGGOA-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCC1	57315454	LAPSZKYJGURCAU-GOSISDBHSA-N	298.430	3.307	30	40	CGEB	biogenic
CC/N=C1/S/C(=C/c2ccccc2OC)C(=O)N1CC	100203473	KTJQZJXWFUHYRM-ZVRISXNUSA-N	290.388	3.007	30	40	CGEB	
N#Cc1ccccc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1	14110886	YEVNQKHXLLDNGR-HNNXBMFYSA-N	298.729	3.154	30	40	CGEB	
C[C@@H](c1ccccc1)N(C)CC(=O)Nc1ccc(C#N)cc1	9690718	AOWHGQZWQNRCBR-AWEZNQCLSA-N	293.370	3.190	30	40	CGEB	
CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F	1565660572	ACXWRVKTAODIKP-UHFFFAOYSA-N	270.144	3.163	30	40	CGEB	
O=C(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)Cl	196185148	KYOBUFQQHMXYRT-UHFFFAOYSA-N	280.526	3.396	30	40	CGEB	
C#CC[C@@H](OC(=O)c1ccc([S@](C)=O)cc1)C(C)(C)C	159735994	ZRFFYUUBLHSIJV-JLTOFOAXSA-N	292.400	3.019	30	40	CGEB	
CC(=O)Nc1ccccc1OCc1ccc(C#N)cc1	5442505	AQYCWLDSDBZXFW-UHFFFAOYSA-N	266.300	3.096	30	40	CGEB	
CC(C)(C)OC(=O)C#Cc1ccc(Br)cc1	345415	ITBHNJHJDMGFNS-UHFFFAOYSA-N	281.149	3.142	30	40	CGEB	
CN(C(=O)[C@]1(C)O[C@@H]1c1ccccc1)c1ccccc1	1564162	LMVGXCDVWSUKFV-NVXWUHKLSA-N	267.328	3.180	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)Cc1cccc2ccccc12	42295841	SKEAHYZBEIUHAX-CQSZACIVSA-N	280.371	3.390	30	40	CGEB	
CCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1	3206905	INOGMQIRBVRBPI-LDADJPATSA-N	285.391	3.388	30	40	CGEB	
C=CCNc1nc(-c2cccs2)c(CC(=O)O)s1	1807276	BYDMLKKSJVJHPA-UHFFFAOYSA-N	280.374	3.097	30	40	CGEB	
Cc1ccc(F)c(N/C=C2/C(=O)Oc3ccccc3C2=O)c1	101502341	FAMAQJQDPJEREO-FMIVXFBMSA-N	297.285	3.232	30	40	CGEB	
N#Cc1cccc(OCCSc2nccn2C2CC2)c1	48356200	YJTYVIAHBZIBKI-UHFFFAOYSA-N	285.372	3.261	30	40	CGEB	
N#Cc1ccccc1COc1ncnc2ccccc12	2646434	FENOQFPOEPYGNJ-UHFFFAOYSA-N	261.284	3.080	30	40	CGEB	
C#CC[C@H](C)OC(=O)Cc1ccc(Br)cc1C	95468962	JMAKNZLWRJSNBU-NSHDSACASA-N	295.176	3.255	30	40	CGEB	
C=CCCCN(C)C(=O)Nc1ccc(-c2nc(C)n[nH]2)cc1	71915052	WVQWKNKULOOPGN-UHFFFAOYSA-N	299.378	3.210	30	40	CGEB	
O=C(O)[C@H]1C/C(=N/O)c2cccc3c2[C@H]1c1ccccc1-3	217613974	HFPSBKMBZPTHQD-JQJXLMDCSA-N	279.295	3.082	30	40	CGEB	
CN(C)C(=O)c1cccc(Nc2ccc(C#N)cc2)c1	89312132	YNEQSEYTRSJUJM-UHFFFAOYSA-N	265.316	3.004	30	40	CGEB	
CC1(C)CC(=O)C(c2cc(=O)c3ccccc3[nH]2)=C(O)C1	367676273	QAFGXOFTJYQOBN-UHFFFAOYSA-N	283.327	3.186	30	40	CGEB	
N#Cc1ccc(NC[C@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1	245225543	XQGMYWDHBFAEFE-WCFLWFBJSA-N	271.320	3.315	30	40	CGEB	
COc1cccc2c1CC/C(=C\c1ccccn1)C2=O	5011873	UVIZRKGFHIKDAE-VAWYXSNFSA-N	265.312	3.303	30	40	CGEB	
CC(C)=CCC/C(C)=C/CC/C(C)=N/N=C(N)N	6022369	XJAJMKSELBJGPB-AAMUTCKCSA-N	250.390	3.109	30	40	CGEB	
COc1cc(C)cc(OC)c1OCc1ccc(C#N)cc1	5454492	HZQSAUVQHFTWOV-UHFFFAOYSA-N	283.327	3.463	30	40	CGEB	
CC(=O)Nc1sc(CC#N)nc1-c1ccc(C)cc1	8917121	QZAALKAXTLTBTP-UHFFFAOYSA-N	271.345	3.143	30	40	CGEB	
COc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(C)cc2)cc1	3305504	DTJXZSSJZDLWGV-IAGOWNOFSA-N	268.312	3.326	30	40	CGEB	
CC(=O)c1sc(Nc2ccc(C#N)cc2)nc1C	58324900	MZQXIWFPHWVSIS-UHFFFAOYSA-N	257.318	3.269	30	40	CGEB	
Cn1cccc1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1	409101040	OVTBSBBTWMLDIH-RIYZIHGNSA-N	263.684	3.337	30	40	CGEB	
O=C1C=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc21	4701728	FMHPXRQYSYQZLE-UHFFFAOYSA-N	297.741	3.393	30	40	CGEB	biogenic
COc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1	215837781	AUYDUJPLYDBKBU-RVDMUPIBSA-N	279.295	3.040	30	40	CGEB	
COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2C)cc1	49896075	CTJJQYYIDRSSKW-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
CC(=C/c1ccccc1)/C=N/Nc1ccc([N+](=O)[O-])cn1	5132325	QWRVHDRWRVWUEQ-CVRKYSSXSA-N	282.303	3.491	30	40	CGEB	
C=CCNc1cc(C)c(C#N)c2nc3ccccc3n12	5277094	VKVIODZAVXFWAB-UHFFFAOYSA-N	262.316	3.266	30	40	CGEB	
C[C@@H]1CN(CCCCC#N)[C@@H](c2ccccc2)CO1	107145243	GNTTWLPZBNUPMQ-GDBMZVCRSA-N	258.365	3.142	30	40	CGEB	
N#Cc1ccc(Oc2nccc(C(F)(F)F)n2)cc1	29359283	GDDVEEFGPKEEDC-UHFFFAOYSA-N	265.194	3.159	30	40	CGEB	
Cc1c(-c2ccccc2)nc(Cl)c(C#N)c1C#N	4727373	BPHWSWWYFCQECW-UHFFFAOYSA-N	253.692	3.454	30	40	CGEB	
C[C@@H](N(C)C(=O)CCc1ccc(C#N)cc1)C(C)(C)C	40497968	LRIFNZZHRMTTMU-CYBMUJFWSA-N	272.392	3.384	30	40	CGEB	
CSC1=N[C@@]2(C)CCCC[C@@H]2C12C=CC(=O)C=C2	105456	QZGUKGVZDFXMFU-JSGCOSHPSA-N	261.390	3.392	30	40	CGEB	
C/C(=N\NCC#N)c1ccc(Oc2ccccc2)cc1	26441914	DJJUUUOZSAEQNZ-CPNJWEJPSA-N	265.316	3.316	30	40	CGEB	
CCc1sc(C(=O)N(CC)C[C@H](C)C#N)cc1C	58209358	ASNDTASBEQTLRX-SNVBAGLBSA-N	264.394	3.241	30	40	CGEB	
CN1/C(=C/C(=O)C(F)(F)F)C(C)(C)c2ccccc21	2196088	SQGPHBFGBLNDIZ-DHZHZOJOSA-N	269.266	3.429	30	40	CGEB	
COc1c(OCc2ccccc2)ccc(C#N)c1[N+](=O)[O-]	11919452	JIBYLEHMPLQLTB-UHFFFAOYSA-N	284.271	3.054	30	40	CGEB	
N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1	9338773	HCEWCSBXSAOUFS-UHFFFAOYSA-N	253.261	3.079	30	40	CGEB	
C[C@@H](c1ccccc1)N(C)CC(=O)Nc1cccc(C#N)c1	9387756	KQULGHSATAYUDA-AWEZNQCLSA-N	293.370	3.190	30	40	CGEB	
C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C	15250327	QRVSQQGUOKMBBC-KRWDZBQOSA-N	294.354	3.448	30	40	CGEB	
COc1ccc(CCC(=O)N[C@](C)(C#N)CC(C)C)cc1	69417221	MSOCNBHGCNHIRK-KRWDZBQOSA-N	288.391	3.072	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2ccsc2)nc1	52237854	QCROMDFHVBFMIG-CYBMUJFWSA-N	255.346	3.356	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC2(CCC[C@@H]2C#N)CC1	953067582	DMIAWQJIDAACTO-GFCCVEGCSA-N	264.369	3.327	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](C)Oc1ccccc1F	620315159	ZHEPETAIXISQQT-MELADBBJSA-N	289.350	3.303	30	40	CGEB	
COc1cc(/C=N/c2cccc(C#N)c2)ccc1OC(C)=O	298178	SVDREYOZRHVWFT-YBFXNURJSA-N	294.310	3.243	30	40	CGEB	
CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NC2(C#N)CC2)cc1	77002912	AVVJRMYLKDBIFQ-LSDHHAIUSA-N	268.360	3.086	30	40	CGEB	
CC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1	6231630	WPZVSOZBJZTLEW-UHFFFAOYSA-N	251.285	3.340	30	40	CGEB	
C/C(=C\C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2	107635071	DONUWUCLDDBWIA-UKTHLTGXSA-N	295.338	3.292	30	40	CGEB	
Cc1ccc(NC(=O)O/N=C/c2cccc([N+](=O)[O-])c2)cc1	1386807	FLRGLQFMQSVILX-MHWRWJLKSA-N	299.286	3.486	30	40	CGEB	
C=C(C)CN1CCCC[C@H]1[C@@H](C)NC(=O)OC(C)(C)C	72313353	MDUMYHBWIYJQRA-KGLIPLIRSA-N	282.428	3.330	30	40	CGEB	
Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1	2534550	FRUSCHINENZAQR-LDADJPATSA-N	282.343	3.252	30	40	CGEB	
C=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl	408945372	WJABXOZRHYMTDW-YRNVUSSQSA-N	277.707	3.221	30	40	CGEB	
C[C@@](C#N)(NC(=O)C[C@H]1C=CCC1)C1CCCCC1	71908449	AVKUSHXLHLLGGH-BBRMVZONSA-N	260.381	3.321	30	40	CGEB	
C=CCN(c1ccccc1F)S(=O)(=O)c1cccs1	225129562	MWPWVMKSARQVQC-UHFFFAOYSA-N	297.376	3.269	30	40	CGEB	
F[C@H](C(F)(F)F)C(F)(F)COC(F)(F)F	81165547	VAYMHGRUTJPRGK-REOHCLBHSA-N	250.060	3.059	30	40	CGEB	
CC1(C)OB(C2CC(C(F)(F)F)C2)OC1(C)C	953061225	DYZZLWORPHWXKV-UHFFFAOYSA-N	250.069	3.421	30	40	CGEB	
N#Cc1ccsc1NC(=O)/C=C/c1ccccc1	2642296	RUQAGERFDHRGJZ-VOTSOKGWSA-N	254.314	3.272	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCCc2ccccc21	16524753	BZRNIJLEVPXUQP-APBXHAHBSA-N	256.349	3.068	30	40	CGEB	
O=C1/C(=C\c2cccc(O)c2)COc2ccccc21	16952864	RNUZWDUHDRSFIM-WQLSENKSSA-N	252.269	3.051	30	40	CGEB	
CC(C)(C)C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17162113	WZVYZXXLMGAHJP-QPEQYQDCSA-N	280.284	3.337	30	40	CGEB	
C=CCNc1nc(-c2ccc3c(c2)OCO3)cs1	19865437	VRWAIWVXNYGSPN-UHFFFAOYSA-N	260.318	3.137	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(C#N)c1	12922650	GTRBWRVUJYFURN-GFCCVEGCSA-N	262.312	3.150	30	40	CGEB	
COc1ccc(/N=C/c2ccc3c(c2)OCCO3)cc1	3174106	SSZWNGNGXMMTSZ-GZTJUZNOSA-N	269.300	3.217	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(C2CC2)n1Cc1ccccc1	4985418	ARIJEULTQURKKI-NSHDSACASA-N	284.388	3.208	30	40	CGEB	
Oc1ccccc1/C=N\CCCC/N=C/c1ccccc1O	101648793	CCJAYIGMMRQRAO-LRVMPXQBSA-N	296.370	3.416	30	40	CGEB	
C=CC[C@H]1C(=O)c2ccccc2[C@]1(O)c1ccccc1	1426139	UULVLFGFNGPQTQ-FUHWJXTLSA-N	264.324	3.311	30	40	CGEB	
COc1ccc(CN/N=C/C=C/c2ccccc2)cc1OC	20196006	OAOXEZRKGAORLY-YKIVCEQRSA-N	296.370	3.493	30	40	CGEB	
C[C@H](CCc1ccccc1)NC(=O)c1ccc(C#N)cc1	3221479	MALPELGQOGJNDS-CQSZACIVSA-N	278.355	3.309	30	40	CGEB	
Cc1cc([N+](=O)[O-])cc(/N=C/c2ccccc2O)c1O	102417422	AYRHTLXSXUEZJJ-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
COC(=O)c1ccoc1COc1ccc(C#N)cc1Cl	23465509	QBWJTDLJZVOJHZ-UHFFFAOYSA-N	291.690	3.170	30	40	CGEB	
N#CCC(=O)NCCc1ccc(Oc2ccc(F)cc2)cc1	11883765	RORPLPLKOPNIGL-UHFFFAOYSA-N	298.317	3.190	30	40	CGEB	
CC1(C)C[C@@H](/N=C(/O)c2c[nH]c3cccnc23)C(C)(C)O1	329849955	NYIGFWLPIQQARX-GFCCVEGCSA-N	287.363	3.214	30	40	CGEB	
CCCCn1nc(OCc2cc(C)ccc2C)c(C#N)c1N	225832340	YSNPKOACNFGKSZ-UHFFFAOYSA-N	298.390	3.333	30	40	CGEB	
CCOc1ccc(NC(=O)[C@](C)(CC)OCC)cc1C#N	225817077	ZATWHTSZWUWJKC-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
CC1=C(/C=C\C(C)=N\NC(N)=S)C(C)(C)CCC1	17173932	HIWGVXBHBZVTTC-ZUNDVZSGSA-N	265.426	3.278	30	40	CGEB	
Cc1ccc(CC(=O)Oc2ccc(C#N)cc2)cc1	17335828	AWOHTVPORCLOOZ-UHFFFAOYSA-N	251.285	3.015	30	40	CGEB	
CCOP(=O)(OCC)[C@@H](C#N)Cc1ccc(O)cc1	5575958	TWUZCGPHYKLEPS-CYBMUJFWSA-N	283.264	3.093	30	40	CGEB	
NC(=O)c1c(/N=C/c2ccco2)sc2c1CCCC2	283209	VKEHQTAMAUSRIS-LZYBPNLTSA-N	274.345	3.069	30	40	CGEB	
N#CCN(CC#N)C(=O)c1sc2ccccc2c1Cl	795369	OVSDREMGVUTFJA-UHFFFAOYSA-N	289.747	3.044	30	40	CGEB	
C/C(=N\N=C(/C)c1ccc(N)cc1)c1ccc(N)cc1	4823896	WCTYTFXVBQIUHH-AYKLPDECSA-N	266.348	3.084	30	40	CGEB	
C[C@]1([C@H]2c3ccccc3C[C@@H]2O[C@@H]2CCCCO2)CO1	4972423	HSEMRVBPQLWFAX-VVLHAWIVSA-N	274.360	3.027	30	40	CGEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccccc1F	1424267	WCKOFZONACONLS-NSHDSACASA-N	288.318	3.499	30	40	CGEB	
CN(C)c1ccc(/C=N/Nc2nc3ccccc3s2)o1	408869298	QRCMELCKTDNCPH-OQLLNIDSSA-N	286.360	3.401	30	40	CGEB	
N#C[C@H](c1ccccc1)c1ccc(NC(N)=O)cc1Cl	79679104	PPULVNBCBXUYJF-CYBMUJFWSA-N	285.734	3.486	30	40	CGEB	
N#CCc1ccc(NC(=O)/C=C/c2ccsc2)cc1	9514777	AUMZFYFFACHOMM-ZZXKWVIFSA-N	268.341	3.466	30	40	CGEB	
N#Cc1cc(Br)c(-c2cccnc2)nc1Cl	257197803	JRYJKIFLDRNHHM-UHFFFAOYSA-N	294.539	3.431	30	40	CGEB	
C=CCN(CC=C)Cc1nc(C)c2ccccc2n1	71908284	HELHGHUDCUALQA-UHFFFAOYSA-N	253.349	3.112	30	40	CGEB	
C#CC[C@@H](OC(=O)c1ccc([S@@](C)=O)cc1)C(C)(C)C	159736308	ZRFFYUUBLHSIJV-VLIAUNLRSA-N	292.400	3.019	30	40	CGEB	
N#Cc1cccc(NC(=O)C2CCC(F)(F)CC2)c1	160967290	GYKARKMKKIFCNG-UHFFFAOYSA-N	264.275	3.322	30	40	CGEB	
CCCCCCCCCCCC(=O)NC[C@H](C)O	100049056	MMBILEWCGWTAOV-AWEZNQCLSA-N	257.418	3.404	30	40	CGEB	in-vitro
CC1(C)CC(=O)C=C(Nc2ccc3c(c2)OCO3)C1	52528	NLZDSJVFDCVUPG-UHFFFAOYSA-N	259.305	3.100	30	40	CGEB	
Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	103619683	RQHKVRJVDANATC-LZYBPNLTSA-N	284.271	3.383	30	40	CGEB	
N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1[C@H]1CC=CCC1	20638087	IZICIDBAFGBQMG-SLEUVZQESA-N	292.342	3.026	30	40	CGEB	
CC(C)(O)C#CC[C@@H]1C[C@@H]2C[C@@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@@H]12	101633811	ANBLQHJFKCGVBK-FCWSEJIYSA-N	256.389	3.245	30	40	CGEB	
Cc1ccc(NC2=CC(=O)[C@H](NO)c3ccccc32)cc1	102958663	HYSNDMOITNEWGL-QGZVFWFLSA-N	280.327	3.051	30	40	CGEB	
Cc1cccc(OCC(=O)Nc2cccc(C#N)c2)c1C	3606610	RBHWMTWGNLTEMY-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
CCCOC(=O)c1ccc(/N=C/c2cccc(O)c2O)cc1	5431169	BLUHPTWPQPDHHB-WOJGMQOQSA-N	299.326	3.415	30	40	CGEB	
Cc1cc(C)c2c(c1)/C(=N\N1CCCCC1)C(O)=N2	14810531	RMNMCUMIKOVEOU-UHFFFAOYSA-N	257.337	3.095	30	40	CGEB	
COC(=O)c1ccc(/C=N/c2ccc(OC)cc2)cc1	16742628	LWAJJOKPPWWUGQ-GZTJUZNOSA-N	269.300	3.232	30	40	CGEB	
C=C(Br)COc1nnc(-c2ccccc2)o1	69704581	URGXCVQUXWCVAT-UHFFFAOYSA-N	281.109	3.024	30	40	CGEB	
CC[C@H]1CCc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)C1	170622713	YAQJNLFNVYVGJA-LBPRGKRZSA-N	278.355	3.428	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)c1	43982021	PKIAHRYNNYLOFK-OCCSQVGLSA-N	256.349	3.368	30	40	CGEB	
N#CC1(COc2ccc(Cl)cc2)CCOCC1	85390549	ZDKQAIUSOPYZQU-UHFFFAOYSA-N	251.713	3.039	30	40	CGEB	
C#Cc1cc(F)c(NC(=O)Cc2cccc(C)c2)c(F)c1	89669452	SETBKSHBTZZTHO-UHFFFAOYSA-N	285.293	3.436	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)Nc1cccc(-n2cccc2)c1	86285595	GFMUSYXDNMWQDG-ZDUSSCGKSA-N	282.347	3.243	30	40	CGEB	
C=CCOc1c(C)cc(I)cc1C#N	225287243	FKQAJBFWXXKUHN-UHFFFAOYSA-N	299.111	3.036	30	40	CGEB	
Cc1nc2sc(C#N)c(N)c2c2c1CC[C@H](C)C2	95117599	FGUDVYHXAOQMDA-ZETCQYMHSA-N	257.362	3.183	30	40	CGEB	
CCOc1cccc([C@H](OC[C@@H]2CO2)C(F)(F)F)c1	95096133	LTZQWNGFUNLXLF-RYUDHWBXSA-N	276.254	3.104	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2cc3cc(F)ccc3o2)cn1	96424782	VPCFNTYCWNEPFM-ONEGZZNKSA-N	270.263	3.202	30	40	CGEB	
CN1[C@H]2CC[C@H]1/C(=C/c1ccccc1Cl)C(=O)C2	252495814	PBJSPAYUJYPOJX-QNSKNQLSSA-N	261.752	3.159	30	40	CGEB	
CCN(CCC(F)(F)F)C(=O)NCc1cccc(C#N)c1	58316661	AKQGKDIOYJIHFR-UHFFFAOYSA-N	299.296	3.042	30	40	CGEB	
N#CCC(=O)c1ccc(Cl)cc1Br	228793548	IFXXDNOSJHHORO-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
COc1ccc(NC(=O)/C(=C/c2ccccc2)C(C)=O)cc1	5813561	ODAXUXKBZGTDPI-SFQUDFHCSA-N	295.338	3.306	30	40	CGEB	
C#CC(C)(C)N1C[C@@H](C)[C@@](O)(c2ccccc2)C[C@@H]1C	36023021	IAAKUFFGGFOSEZ-RVKKMQEKSA-N	271.404	3.016	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1ccc(C(F)(F)F)cc1	40357385	QQFIXQAPBAZBKU-GFCCVEGCSA-N	270.254	3.127	30	40	CGEB	
Cc1ccc2c(c1)N/C(=C/C(=O)c1ccc(F)cc1)C(=O)O2	100820615	YYGQCPUDDAXBOM-NTEUORMPSA-N	297.285	3.232	30	40	CGEB	
CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc21	247903	DROLAGZHQVQNLU-WOJGMQOQSA-N	280.327	3.052	30	40	CGEB	
CC(=O)Nc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	482362	QKRYAWKEUJDMSH-UHFFFAOYSA-N	277.283	3.181	30	40	CGEB	
Cc1ccc(C(=O)OCc2ccccc2C#N)cc1	7005083	MRTYIZNVWASJCS-UHFFFAOYSA-N	251.285	3.224	30	40	CGEB	
CC1CCC2(CC1)OC[C@H](CNCC(C)(C)CCC#N)O2	95991163	YPTSDSIWSVCSTL-CKDBGZEDSA-N	294.439	3.228	30	40	CGEB	
Cc1cc(C)nc(N/N=C/C=C/c2ccccc2)n1	2320283	MIPAGYSJNOPMHZ-FYGXEABWSA-N	252.321	3.205	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)Cc1cccc2ccccc12	3428236	QYBGGUMISVJSGV-GOSISDBHSA-N	280.371	3.437	30	40	CGEB	
Cc1ccc2c(c1)c1c3n2CCN(C[C@H]2CO2)[C@@H]3CCC1	13562071	WIUBJMWOUHCZPW-SUMWQHHRSA-N	282.387	3.042	30	40	CGEB	
CSc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1	4419350	UJVXBMSSOXVVFL-RIYZIHGNSA-N	278.768	3.298	30	40	CGEB	
COc1ccccc1[C@@H](C)NC(=O)c1ccc(C#N)cc1	5510817	CVKUUMVVDZTBOC-GFCCVEGCSA-N	280.327	3.058	30	40	CGEB	
CCN(/C=N/c1c(C#N)cnn1-c1ccc(C)cc1)CC	4741199	AQMAQFHKSUAZRG-LDADJPATSA-N	281.363	3.054	30	40	CGEB	
C=CCOc1c(CC=C)cc(/C=N/O)cc1OCC	409067647	QJPKSCNPIVLCEV-LFIBNONCSA-N	261.321	3.187	30	40	CGEB	
N#Cc1cnn(-c2ccccc2Cl)c1Br	66348275	LCWCLFDKWRDUSC-UHFFFAOYSA-N	282.528	3.160	30	40	CGEB	
CCOc1ccc([C@@H](NC(=O)CC#N)c2ccccc2)cc1	129657012	YTRBQJNKXGFXEO-SFHVURJKSA-N	294.354	3.205	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Cc1ccc(C)cc1	225853440	KPPIBBCLTOVSEN-UHFFFAOYSA-N	251.333	3.027	30	40	CGEB	
CC[C@H](C)n1nc(Cc2cccc(C)c2)c(C#N)c1N	225833094	KASXAIGVSWIQCJ-LBPRGKRZSA-N	268.364	3.207	30	40	CGEB	
CC(=O)Oc1ccc(NC(=O)C2(C)CCCC2)cc1C#N	225788364	YEQTVUHQJOQMPK-UHFFFAOYSA-N	286.331	3.002	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2cccc(Cl)c21	46084716	OAELZQOEBAUAFW-PTNGSMBKSA-N	266.728	3.055	30	40	CGEB	
CC[C@](C)(O)C#Cc1ccccc1OC(F)(F)F	95633908	QNRNBPFNCQQHIZ-LBPRGKRZSA-N	258.239	3.098	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1ccc(C)c(Cl)c1	95631620	NINWYHSDIVMKMA-GFCCVEGCSA-N	252.741	3.399	30	40	CGEB	
Cc1cccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C	28744081	WMQKIPMSYXDYFH-YOEHRIQHSA-N	287.407	3.158	30	40	CGEB	
CC(C)C[C@H](CN(C)C)C(=O)/C=C\c1ccccc1	17175183	JJRXVKWWTTYBNO-BLIJAFNYSA-N	259.393	3.493	30	40	CGEB	
C[C@@H]1/C(=N/O)C[C@H](c2ccco2)N[C@@H]1c1ccco1	169306443	QDWKJWZJSSEORS-LKYKQLBUSA-N	260.293	3.115	30	40	CGEB	
Fc1ccc(C#CCO[C@H]2CCCCO2)cc1Cl	16158800	HJKBOUJTDYKEOJ-AWEZNQCLSA-N	268.715	3.374	30	40	CGEB	
COc1ccc(OC)c(/C=C2/Nc3ccccc3C2=O)c1	100253285	VVZKHKJJMIFJBG-XNTDXEJSSA-N	281.311	3.353	30	40	CGEB	
Cc1ccc(NC(=S)N/N=C/c2cccc(O)c2)cc1	45884	PIBYHFCNYIRJLF-MHWRWJLKSA-N	285.372	3.021	30	40	CGEB	
N#CCCNC(=O)CSCc1cccc2ccccc12	58355291	VCSBHQZAJREAOB-UHFFFAOYSA-N	284.384	3.103	30	40	CGEB	
N#Cc1ccc(CSc2nncn2-c2ccccc2)cc1	3543039	YEIVIMYTYGEFBR-UHFFFAOYSA-N	292.367	3.431	30	40	CGEB	
N#CCSc1nnc(-c2cccc(Cl)c2)o1	5391816	LTBKLCLNUPOTSY-UHFFFAOYSA-N	251.698	3.006	30	40	CGEB	
Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(CC#N)cc1	20493796	ARLMIMSZBGBHOL-CQSZACIVSA-N	294.354	3.467	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2/C=N\O)c(C)c1	409264435	LIRPUGHLPSTHEA-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
N#Cc1cn(C(=O)c2cccs2)c2ccccc12	49839282	HMONFMBGUFDIDA-UHFFFAOYSA-N	252.298	3.263	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCc2cccnc2)cc1	225332516	CBYVYSCXKQLVSD-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
C=CCCC(=O)NCC(c1ccco1)c1ccco1	667647561	VYELSFVWSJTLPG-UHFFFAOYSA-N	259.305	3.087	30	40	CGEB	
N#Cc1ccc(N2CCN(c3ccccc3F)CC2)cc1	37489106	TUERTOFRIIEEQM-UHFFFAOYSA-N	281.334	3.024	30	40	CGEB	
CC1=C/C(=N\C(=O)c2ccc(C)cc2)C(C)=CC1=O	3078569	RGHKVFRSZGCLSJ-SAPNQHFASA-N	253.301	3.052	30	40	CGEB	
COc1ccc(/C=N/Nc2ccccc2)c(OC)c1OC	5513385	NNUBZQMZUVNALC-GZTJUZNOSA-N	286.331	3.158	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/c2ccccc2)cc1)C(=O)O	59303209	UCEYHQBZDJGTNC-OOIIIRTPSA-N	269.300	3.289	30	40	CGEB	
O=C(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F	1823773	MWKPDUBQHYIABV-UHFFFAOYSA-N	295.198	3.268	30	40	CGEB	
Cc1cc(C)c(C#N)c(N2CCc3sccc3C2)n1	12939856	IQYZBRXILYTEIP-UHFFFAOYSA-N	269.373	3.194	30	40	CGEB	
N#Cc1c(F)cccc1N1CCC[C@H]1c1ccccn1	65590416	VKRPXEJWFVPHKF-INIZCTEOSA-N	267.307	3.434	30	40	CGEB	
Brc1ccccc1/C=N/Nc1ccccn1	5694459	SGSPROIRLDALLE-OQLLNIDSSA-N	276.137	3.290	30	40	CGEB	
CCc1sc(NC(=O)CC#N)nc1-c1ccccc1	72333501	UKIPYEROWJISFA-UHFFFAOYSA-N	271.345	3.225	30	40	CGEB	
Cc1ccc2nc(N/N=C\c3cccnc3)sc2c1	31759959	RGXFGHIWDQAWMO-SXGWCWSVSA-N	268.345	3.446	30	40	CGEB	
C#CCOc1c(Cl)cc(C(C)(C)C)cc1C=O	225276141	AYJWYXNDGKBZHX-UHFFFAOYSA-N	250.725	3.462	30	40	CGEB	
C=CCn1nc(Cc2cccc3ccccc23)c(C#N)c1N	225837117	CRLBDIRRGTZHTM-UHFFFAOYSA-N	288.354	3.267	30	40	CGEB	
Cc1ccc(COc2nn(CC(C)C)c(N)c2C#N)cc1C	225834798	LDPUJVMLFBOSRH-UHFFFAOYSA-N	298.390	3.189	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H](C#N)C2)C1	953067584	GQEGNUNUAAGSIC-DOMZBBRYSA-N	264.369	3.327	30	40	CGEB	
Cc1ccc(/N=C/c2c(CO)cnc(C)c2O)cc1Cl	5110530	BYRXXSLYRDURIN-CNHKJKLMSA-N	290.750	3.300	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2ccccc2Cl)cc1	3562328	JWIVLKMXYQWPHG-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
Cc1cc(C)c(C#N)c(N(C)Cc2ccccc2)n1	22796293	RXMRXSCYUDGDQQ-UHFFFAOYSA-N	251.333	3.207	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccc(F)cc2)C(=O)N1CC	12438669	DIKUJUZSYCVGBC-GNMDZJRLSA-N	278.352	3.138	30	40	CGEB	
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc2ccccc12	100132679	YOZBLPZJCRMVBQ-UHFFFAOYSA-N	299.337	3.312	30	40	CGEB	
N#Cc1c(F)cccc1NCCCCNc1ccccn1	58227261	KKAQEWYTLCACAM-UHFFFAOYSA-N	284.338	3.397	30	40	CGEB	
N#Cc1ccc(COC(=O)C2=Cc3ccccc3OC2)cc1	6585161	QZELUQQAFGUGHM-UHFFFAOYSA-N	291.306	3.077	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1	6401764	NKKMQZHFHHWLAX-GFCCVEGCSA-N	250.301	3.049	30	40	CGEB	
CN(Cc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1	40526275	KZTUHLKOYXQHCN-UHFFFAOYSA-N	283.306	3.361	30	40	CGEB	
O=C(NC1CCCCC1)O/N=C/c1ccc(F)cc1	315498	GKDNEZYNAVBCCD-MHWRWJLKSA-N	264.300	3.219	30	40	CGEB	
Cc1cc(C)n(/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)c(=O)c1C#N	102524711	VVSXJUGDLAHABU-IPFSYKLFSA-N	295.386	3.163	30	40	CGEB	
N#CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2	536055	LWJBRGFHRUMKQK-AWEZNQCLSA-N	251.285	3.461	30	40	CGEB	
C=C(Cl)COC(=O)c1cc(C2CC2)nc2onc(C)c12	22988971	INHGNUGSOXUWKW-UHFFFAOYSA-N	292.722	3.318	30	40	CGEB	
N#Cc1cccc(CN2CCC[C@@H]2c2ccc[nH]2)c1	44966199	PGWUUCBDZYGBRL-MRXNPFEDSA-N	251.333	3.223	30	40	CGEB	
COc1ccc([C@H]2C[C@@H]2/C(=N/O)c2ccccn2)cc1	13123177	OJGRNFVPEVPBEU-OFXSGMSSSA-N	268.316	3.072	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccccc2O)cc1OC	4027297	HRNFCBLCRKYODN-VQHVLOKHSA-N	284.311	3.306	30	40	CGEB	biogenic
CCN(Cc1ccccc1)C(=O)c1cccc(C#N)c1	5825205	GEOVINZTERDLKJ-UHFFFAOYSA-N	264.328	3.221	30	40	CGEB	
CCN(Cc1nnc(C2CC2)o1)[C@@H](C)c1ccc(C#N)cc1	71825437	MFYNGGRWVBGYFQ-LBPRGKRZSA-N	296.374	3.402	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)[C@H](CCO)c1ccccc1	75899174	GYNDDSCMAIJKEU-GOSISDBHSA-N	280.371	3.114	30	40	CGEB	
N#Cc1ccc(CN2C(=O)COc3ccc(Cl)cc32)cc1	37329093	GHSNLUQQEROCNT-UHFFFAOYSA-N	298.729	3.137	30	40	CGEB	
C=C1CC[C@H]2[C@](C)(OC(C)=O)CC[C@@H](C(C)C)[C@]2(O)C1	96023849	VFQTZHSGAKUHKS-MWDXBVQZSA-N	280.408	3.462	30	40	CGEB	biogenic
COc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1	49870117	UENFCINXZOGDKI-UHFFFAOYSA-N	276.295	3.210	30	40	CGEB	
COc1ccccc1C/C(=N\O)c1ccccc1OC	16943434	IIWBETKTHMPMSB-SAPNQHFASA-N	271.316	3.125	30	40	CGEB	
CCCCCCCCOP(=O)(N1CC1)N1CC1	1681795	IGBRKXDLNQGVDU-UHFFFAOYSA-N	260.318	3.103	30	40	CGEB	
N#CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1	7904320	QDZAWQPZJXTHIX-DHZHZOJOSA-N	263.296	3.485	30	40	CGEB	
N#Cc1cnc(Oc2ccc(F)c(C(F)(F)F)c2)cn1	225499831	MNZUUWBKWCLERI-UHFFFAOYSA-N	283.184	3.298	30	40	CGEB	
N#Cc1ccc(CNC[C@H](O)c2ccc(Cl)cc2)cc1	37749058	BWYZRUVKXFBMCF-INIZCTEOSA-N	286.762	3.035	30	40	CGEB	
CC(C)N1C(=O)/C(=N/Nc2ccc(F)cc2)c2ccccc21	100322680	MBYPTVVSMYMKSF-CAPFRKAQSA-N	297.333	3.397	30	40	CGEB	
Cc1cc(NCc2cccc(C#N)c2)ccc1C(=O)N(C)C	79016949	CFLVJFUUCSXYCW-UHFFFAOYSA-N	293.370	3.181	30	40	CGEB	
CC1CC(C#N)(C(=O)NC[C@@H](Nc2ccccc2)C(C)C)C1	79100721	WFANHRAKBJITCT-BFHRDPOASA-N	299.418	3.179	30	40	CGEB	
N#CCCSc1nnc(Nc2ccccc2F)s1	3314627	KANHKFFJSAKMLM-UHFFFAOYSA-N	280.353	3.427	30	40	CGEB	
C=CC[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	116795678	HSVCQLVROXLBLE-CQSZACIVSA-N	271.316	3.056	30	40	CGEB	
Cc1cc(C)nc(SC2=CC(=O)CC(C)(C)C2)n1	2559199	IOPIDGQWMLISQA-UHFFFAOYSA-N	262.378	3.459	30	40	CGEB	
Cc1ccc([C@H]2C/C(=N\O)CC(=O)N2C(C)(C)C)cc1	5416787	JUXMGGOORKMZQC-INQVIGDZSA-N	274.364	3.287	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/OCCOc2ccccc2)cc1	14355325	XVPJCGYOPMLJOC-QGOAFFKASA-N	298.342	3.075	30	40	CGEB	
COc1ccccc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1	7042065	SUBNZEYOQDFLQE-LBPRGKRZSA-N	295.342	3.006	30	40	CGEB	
Cc1ccc(/C=N/OCc2ccccc2C#N)cc1[N+](=O)[O-]	408591326	JRSFAONHXBMCSA-VCHYOVAHSA-N	295.298	3.326	30	40	CGEB	
CC1(C)OB(c2ccnc(C3CCCC3)c2)OC1(C)C	198089342	FBNBTYCIOKPSHB-UHFFFAOYSA-N	273.185	3.038	30	40	CGEB	
CC1(C)C[C@H]2C[C@@](C)(CN2[C@H]2CCC/C2=N/O)C1	257345272	JEUFIUHDRRQWNJ-RBZCWCOTSA-N	250.386	3.270	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2cccc(Cl)n2)cc1	5580450	KUJVYEXURKUIKH-RIYZIHGNSA-N	261.668	3.394	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1	3156728	WBCXBTRKGRTIAV-UHFFFAOYSA-N	279.324	3.420	30	40	CGEB	
Cc1nc(Sc2ccc([N+](=O)[O-])cc2C#N)oc1C	12779850	ZWDWHECZEIRXDP-UHFFFAOYSA-N	275.289	3.223	30	40	CGEB	
C=CCCC(=O)c1ccc(Cl)cc1C(=O)OC	575362074	ZHGJBEKNGXSKLJ-UHFFFAOYSA-N	252.697	3.276	30	40	CGEB	
CCCCCCCNC=C1C(=O)CC(C)(C)CC1=O	100670941	JWSMTMLFYDDBJN-UHFFFAOYSA-N	265.397	3.389	30	40	CGEB	
CCCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4743525	ZQAHBVPRAUEYPQ-UKTHLTGXSA-N	280.284	3.481	30	40	CGEB	
N#Cc1ccccc1COC(=O)[C@H]1C[C@H]2CC[C@H]1C2	105938909	OCEMDPBRZZNMHW-HUBLWGQQSA-N	255.317	3.038	30	40	CGEB	
CC[C@@H](C#N)NC(=O)/C=C/c1cccc2ccccc12	58210554	YHEUUFBVJGXTDN-NKSUMMKUSA-N	264.328	3.271	30	40	CGEB	
N#Cc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1	10118842	YCOFIKPEFHTIEM-VCHYOVAHSA-N	269.735	3.335	30	40	CGEB	
CN(C)[C@@H](CNc1cccc(F)c1C#N)c1cccs1	39978734	VWUAEBCGZYHSQR-AWEZNQCLSA-N	289.379	3.474	30	40	CGEB	
O=C1/C(=C\c2cnn3ccccc23)Cc2ccccc21	96034880	SRMGJBDWRJPFMI-RAXLEYEMSA-N	260.296	3.157	30	40	CGEB	
C=C(C)CN(Cc1cccc(O)c1)C1CCC(O)CC1	69509416	GUBTVCJWZOKVOU-UHFFFAOYSA-N	275.392	3.074	30	40	CGEB	
C/N=C(\S)N/N=C(\C)c1ccc(C(C)(C)C)cc1	8692236	XZLUIHDURLKKNN-MHWRWJLKSA-N	263.410	3.213	30	40	CGEB	
COc1ccc(C(C)=O)c(OCc2ccc(C#N)cc2)c1	20837478	IISQWNLELZZUHN-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
N#Cc1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1	71761452	UOTJXVQTMJROMF-UHFFFAOYSA-N	297.339	3.096	30	40	CGEB	
CCOc1ccc(NC(=O)[C@@](C)(CC)OCC)cc1C#N	225817054	ZATWHTSZWUWJKC-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1ccc(F)cc1	49903763	FGAXNEVLMSGNLS-CYBMUJFWSA-N	298.317	3.155	30	40	CGEB	
N#Cc1cnc2ccc(F)cc2c1Br	85386480	MCHJYKKJMZBTHU-UHFFFAOYSA-N	251.058	3.008	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2C)c1	49896065	VTILYXCXACEXLW-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
CC[C@@H]1CCCCN1c1nn(-c2ccccc2C)nc1C#N	256046176	DHJDPKIHPPHHIV-CQSZACIVSA-N	295.390	3.216	30	40	CGEB	
N#C[C@H](c1nc2ccccc2s1)c1ncccc1[N+](=O)[O-]	8643851	GSVVNAZQOZTAKL-VIFPVBQESA-N	296.311	3.255	30	40	CGEB	
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N	32825400	ZGTWCLOGWBEEMB-UHFFFAOYSA-N	261.328	3.062	30	40	CGEB	
Cc1ccc(C(=O)c2c(N)c(C#N)c3ccccn23)cc1C	9316383	UWIQDRCPJXMNAD-UHFFFAOYSA-N	289.338	3.241	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2cccc(O)c2O)cc1	65279	QEOKSLTUQJUKIC-CXUHLZMHSA-N	255.273	3.051	30	40	CGEB	
Nc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F	2168599	BMRANEJRVPFVBC-UHFFFAOYSA-N	269.119	3.396	30	40	CGEB	in-vitro
C=C(Br)CNC(=O)c1c(F)cccc1Cl	58393763	OAQLDLFSMNXBNL-UHFFFAOYSA-N	292.535	3.118	30	40	CGEB	
N#CCCN1CCO[C@H](c2nc(-c3ccccc3)cs2)C1	65474762	WSKZPLJNSMBOEI-HNNXBMFYSA-N	299.399	3.097	30	40	CGEB	
CCN(C(=O)CCOC(C)C)c1ccc(C#N)c(Cl)c1	91207049	PZUFMRDEDDUYMX-UHFFFAOYSA-N	294.782	3.380	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/Cc2ccccc2)cc1)C(=O)O	39557391	JOCNLTJWYVGYQM-HTMJNSLASA-N	283.327	3.158	30	40	CGEB	
CC(C)N(Cc1ccc(C#N)cc1F)C1CCOCC1	77323731	LLLFBKOVPSFEKL-UHFFFAOYSA-N	276.355	3.087	30	40	CGEB	
CCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N	225830698	IAUFXYJPPSNYDK-UHFFFAOYSA-N	290.370	3.491	30	40	CGEB	
CCc1c(N)cc(C#N)n1Cc1ccccc1Cl	225854053	LPZSLGBNBXDMBL-UHFFFAOYSA-N	259.740	3.206	30	40	CGEB	
Oc1ccccc1/C=N/CCCC/N=C/c1ccccc1O	100072187	CCJAYIGMMRQRAO-IWGRKNQJSA-N	296.370	3.416	30	40	CGEB	
CCOC(=O)c1cc(C(C)(C)C)nc(Cl)c1C#N	162986	WPQARHHZOSNAQE-UHFFFAOYSA-N	266.728	3.081	30	40	CGEB	
CC1=C(C)/C(=N\C(=O)c2ccc(C)cc2)C=CC1=O	16779806	AKGFGZGRINATID-VKAVYKQESA-N	253.301	3.052	30	40	CGEB	
COc1ccc(/C=N\c2cc([N+](=O)[O-])ccc2O)cc1	17425249	HFYHMNDCZZTTCP-DHDCSXOGSA-N	272.260	3.060	30	40	CGEB	
C[C@@H]1CCCCN1/C(S)=N\CCc1ccccc1	8828846	BGACHBUKILWTGD-CYBMUJFWSA-N	262.422	3.389	30	40	CGEB	aggregator
O=C1C=Cc2ccccc2/C1=N\Nc1cc(Cl)ccc1O	100796803	HVAZWHBUILNNGV-KNTRCKAVSA-N	298.729	3.458	30	40	CGEB	
C=CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@@H]21	12661606	CSHHGJGWKOPDNO-ORDFZIBCSA-N	289.419	3.076	30	40	CGEB	biogenic
C[C@@H]1CCCCN1C(=O)[C@@]12CC[C@](C)(/C(=N/O)C1)C2(C)C	100867683	SJHUAJBYDXCEGC-CDBBIUKYSA-N	292.423	3.434	30	40	CGEB	
CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1	5808158	IUAFISYSOJMBMP-ROUUACIJSA-N	286.419	3.163	30	40	CGEB	biogenic
O=C1C(=C2C=Cc3ccc(O)cc3N2)C(=O)c2ccccc21	4235736	GBYYEVSWHQRYFI-UHFFFAOYSA-N	289.290	3.164	30	40	CGEB	biogenic
N#Cc1ccccc1OCC(F)(F)C(F)(F)C(F)F	95094073	ZWOGNLDYEKCVFJ-UHFFFAOYSA-N	283.171	3.473	30	40	CGEB	
CCCCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1	260825882	KUWZTIIDSPAFMD-ZDUSSCGKSA-N	274.412	3.368	30	40	CGEB	
C[C@@H]1C(=O)C(c2ccccc2)(c2ccccc2)CC[N+]1(C)C	5698932	GXOJULUVZJZSDL-MRXNPFEDSA-N	294.418	3.410	30	40	CGEB	
NC(=S)N/N=C1\CCCC[C@H]1c1nccc2ccccc12	5244009	PVRASNAUBWEBSH-DVDIPCOMSA-N	298.415	3.082	30	40	CGEB	
CC1(C)OB(c2cc3nccc(Cl)c3s2)OC1(C)C	1857794638	FYNJZJRNGVUBQJ-UHFFFAOYSA-N	295.600	3.249	30	40	CGEB	
COc1ccc([C@@H]2O[C@H]2C(=O)c2ccccc2)cc1	240437	OJNVQVXKXBOSSW-HOTGVXAUSA-N	254.285	3.018	30	40	CGEB	
C=CCNC(=O)c1cc2cc(Cl)ccc2nc1C	11770932	UWJPGTVLTPGUGI-UHFFFAOYSA-N	260.724	3.112	30	40	CGEB	
N#Cc1ccc(COc2cnc3ccccc3n2)cc1	3361149	YLHSOHABJUTDJR-UHFFFAOYSA-N	261.284	3.080	30	40	CGEB	
CC(C)(C)N1C(=O)C/C(=N/O)C[C@H]1c1ccc(F)cc1	5284016	IIUNKZTUHPNEFP-VLURKWGBSA-N	278.327	3.118	30	40	CGEB	
C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccco1)C2	4488722	ISSJKOPBGXJRBJ-LLVKDONJSA-N	299.326	3.172	30	40	CGEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)c1ccccc1	8489875	BGDMNMQAQLUTJG-GFCCVEGCSA-N	281.311	3.217	30	40	CGEB	
N#Cc1cccc(CNC(=O)N2CCC[C@@H]3CCC[C@H]32)c1	76085518	IMAIUUMKXWNEDS-JKSUJKDBSA-N	283.375	3.032	30	40	CGEB	
COc1ccc(OC)c(C/N=C/c2ccccc2O)c1	27069400	QLQLQBHDRSMIHB-LICLKQGHSA-N	271.316	3.029	30	40	CGEB	
C=Cc1cc(O)cc2c1O/C(=C1/C=CC(=O)C(F)=C1)N2	70647183	FCXYSEXZEGPLGG-DHDCSXOGSA-N	271.247	3.043	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H](C#N)C2)C1	953067585	GQEGNUNUAAGSIC-IUODEOHRSA-N	264.369	3.327	30	40	CGEB	
COc1ccc(Br)cc1C1(C#N)CC1	84589473	SKGMEUYHZKVHIZ-UHFFFAOYSA-N	252.111	3.013	30	40	CGEB	in-vitro
C#CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(F)c1	97374032	KROWAZZVLGKXGT-SNVBAGLBSA-N	335.356	2.647	30	40	CGEB	
COc1cc(/C=N/c2ccc(F)cc2)c(O)c([N+](=O)[O-])c1	3024502	MOZSBNLWZLLBDL-LZYBPNLTSA-N	290.250	3.199	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2Cl)noc1N	11851108	RXCHADWRJMOPLN-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	
COc1ccccc1Nc1nc(C)cc(C)c1C#N	198391	MAMCWUIMIQVLCU-UHFFFAOYSA-N	253.305	3.322	30	40	CGEB	
C=CCC(C)(CC=C)NS(=O)(=O)c1ccc(C)cc1	264971	ZQSKGWTYGKAUNW-UHFFFAOYSA-N	279.405	3.184	30	40	CGEB	
O=C(C[n+]1ccnc2ccccc21)c1ccc(Cl)cc1	1665250	KFUHNKBWEPFNAU-UHFFFAOYSA-N	283.738	3.059	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccccc2)ccc1O	3921800	SFDANOZEVFTUOG-VQHVLOKHSA-N	254.285	3.297	30	40	CGEB	
Cc1sc(NC(=O)NC2CCCC2)c(C#N)c1C	24567556	UJXRQPARMLZPRG-UHFFFAOYSA-N	263.366	3.301	30	40	CGEB	
COc1ccc(N/C=C2/CCCCC2=O)c(OC)c1	59392630	HUOJTHGLKWMVTM-KHPPLWFESA-N	261.321	3.143	30	40	CGEB	
CCCCCCCCc1c(CC)nc2ncnn2c1N	59228186	GGKQIOFASHYUJZ-UHFFFAOYSA-N	275.400	3.172	30	40	CGEB	in-vitro
CC(=O)C[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	2530876	OFLVBGFDFOVPBE-BYPYZUCNSA-N	276.098	3.434	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cccc3ncccc23)cc1	7757890	AMBHLJUUUGSJJZ-UHFFFAOYSA-N	273.295	3.359	30	40	CGEB	
N#Cc1cccc(SCc2nc(-c3ccco3)no2)c1	89780783	JBNNUCDHPVINBW-UHFFFAOYSA-N	283.312	3.494	30	40	CGEB	
C=CCOC(=O)c1cc(NC)ccc1N1CCCC[C@H]1C	226278822	CGKCDKBNTWFEFI-CYBMUJFWSA-N	288.391	3.450	30	40	CGEB	
CCn1nc(C)c(/C=C2/Cc3c(F)cccc3C2=O)c1C	96403743	GQTWYNIJJQABPF-WQLSENKSSA-N	284.334	3.481	30	40	CGEB	
C[C@@H](C#N)OC(=O)C1c2ccccc2Oc2ccccc21	5506828	HDVOENDAUHTNKU-NSHDSACASA-N	279.295	3.379	30	40	CGEB	
CC/N=C1/S/C(=C/c2cccs2)C(=O)N1CC	15227065	HIPTXGBQTJTLFA-QZWQQMBISA-N	266.391	3.060	30	40	CGEB	
O=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccc(F)cc1	163817	AOJSZYRQBJDUAE-IAGOWNOFSA-N	268.287	3.465	30	40	CGEB	
Nc1ccc(/N=C/c2ccc(F)cc2)cc1[N+](=O)[O-]	100932210	PTMCXJVXOSWHID-LZYBPNLTSA-N	259.240	3.067	30	40	CGEB	
CCCCC[C@H]1C/C(=N\O)C=C(C)[C@@H]1C(=O)OC	101391387	XZYFNMUHJRGSML-GPFZULNMSA-N	253.342	3.152	30	40	CGEB	
C=CCC/C(CC)=N\NS(=O)(=O)c1ccc(C)cc1	4963260	VMEOTDURXKMBGN-SQFISAMPSA-N	280.393	3.006	30	40	CGEB	
C[C@H](C#N)OC(=O)Cc1ccc(-c2ccccc2)cc1	6605231	NSCRDQFNYTUHJM-CYBMUJFWSA-N	265.312	3.351	30	40	CGEB	
C[C@H](C#N)OC(=O)c1cccc(OCc2ccc(F)cc2)c1	25077744	JVMOZOKUZNWSHD-GFCCVEGCSA-N	299.301	3.474	30	40	CGEB	
CCOc1cc(NC(=O)C2(C#N)CCCC2)ccc1C	66525617	XIQOOPMOUOOWDL-UHFFFAOYSA-N	272.348	3.416	30	40	CGEB	
N#Cc1c(F)cc(Br)cc1Br	72338582	VEJXWWDHQYGSQN-UHFFFAOYSA-N	278.906	3.222	30	40	CGEB	in-vitro
N#C[C@@H]1CC[C@@H](OC(=O)c2ccc(Br)cc2)C1	89781093	OKJVVLADQGQYAR-BXKDBHETSA-N	294.148	3.298	30	40	CGEB	
C/N=C1/S/C(=C/c2c(C)[nH]c3ccccc23)C(=O)N1C	408929051	GROZVZOXGFDYGC-AUIWOQIESA-N	285.372	3.008	30	40	CGEB	
Cc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1	218479102	QSTGWVKYSXBYKK-ULQDDVLXSA-N	297.379	3.075	30	40	CGEB	
C[C@]1(C(O)=Nc2ncc(-c3ccccc3)cn2)CCOC1	330124889	LQGUDMHSCZWGTM-INIZCTEOSA-N	283.331	3.158	30	40	CGEB	
CN(C)/C=C/C(=O)c1csc(-c2ccccc2)n1	122496	KIQOIXSJVAGCOL-CMDGGOBGSA-N	258.346	3.068	30	40	CGEB	
C/C(=N/N=C(/C)c1ccc(N)cc1)c1ccc(N)cc1	5412016	WCTYTFXVBQIUHH-YZLQMOBTSA-N	266.348	3.084	30	40	CGEB	
CCN(/N=C/c1cccnc1)c1cc(C)c(C#N)c(Cl)n1	12411823	ABRGDDUAEQYQCT-VXLYETTFSA-N	299.765	3.171	30	40	CGEB	
C=CCN(Cc1ccc(OC)cc1)Cc1c(C)noc1C	54272043	FFPKEMIPKMOHJL-UHFFFAOYSA-N	286.375	3.488	30	40	CGEB	
Cc1ccc(C(=O)COc2ccc(C#N)cc2)c(C)c1	3288056	MQPWTJKCKIYYRC-UHFFFAOYSA-N	265.312	3.437	30	40	CGEB	
Cc1cc([C@H]2CCCN2Cc2cc(C#N)ccc2F)no1	27888790	UTUNYILGDNTJCM-MRXNPFEDSA-N	285.322	3.331	30	40	CGEB	
C=C(C)Cn1c(SCCC)nc2ccccc2c1=O	2315516	OLQWEVVRIQQZES-UHFFFAOYSA-N	274.389	3.475	30	40	CGEB	
COc1ccccc1C[C@H](C)Nc1ccc(C#N)cn1	48566281	OZAPURDGYSUGQU-LBPRGKRZSA-N	267.332	3.005	30	40	CGEB	
CC(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1	5342423	CNFXFRBUOFNXQI-UHFFFAOYSA-N	266.300	3.096	30	40	CGEB	
Cc1cc(C2=NN/C(=N\c3ccccc3)SC2)c(C)n1C	5638107	VPKQZDQIXQRTNN-UHFFFAOYSA-N	298.415	3.370	30	40	CGEB	
CCN(C/C(O)=N/C(C)C)Cc1cccc2cccnc12	82094864	YCFFPEPGPFYUGV-UHFFFAOYSA-N	285.391	3.422	30	40	CGEB	
C[C@H](C#N)Sc1cc(C(=O)NC2CC2)c2ccccc2n1	17275534	ORSKSHYDODSGOW-SNVBAGLBSA-N	297.383	3.131	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Cc1ccc(C)cc1	225851497	IQMPVZQGUDLNKV-UHFFFAOYSA-N	253.349	3.251	30	40	CGEB	
CCCCc1nn(Cc2ccc(Cl)cc2)c(N)c1C#N	225840015	FRPZANZGCMPVMO-UHFFFAOYSA-N	288.782	3.381	30	40	CGEB	
Cc1ncc(C(O)=Nc2nc(CC(C)(C)C)cs2)[nH]1	330689460	XWYCUIGBAMRGEO-UHFFFAOYSA-N	278.381	3.400	30	40	CGEB	
C[C@@H](COCC(F)(F)F)Nc1ccc(C#N)cc1F	263775565	XMTHIJRIAKVCBV-QMMMGPOBSA-N	276.233	3.077	30	40	CGEB	
N#C[C@H]1C(=O)N[C@H](c2cccs2)C[C@@H]1c1cccs1	5770635	IVWPPTBECFOESB-AXFHLTTASA-N	288.397	3.294	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C/C=C\c2ccccc2)C1=O	17105769	GZQOXLMJMSNURP-BXHQFMRESA-N	284.311	3.020	30	40	CGEB	
N#Cc1cn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	226361659	ILWYVEDXSFMOJL-UHFFFAOYSA-N	291.266	3.110	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(-c2ccccc2F)n1C1CC1	5333200	FUBBIHAKDSHLLJ-VIFPVBQESA-N	288.351	3.423	30	40	CGEB	
CCNC(=S)N/N=C(\C)c1cc(Cl)ccc1Cl	5835217	APMIMNFEDSKGHC-VIZOYTHASA-N	290.219	3.201	30	40	CGEB	
N#Cc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1	3603839	ICRDJYIFIXBJIO-UHFFFAOYSA-N	270.719	3.393	30	40	CGEB	
N#Cc1cccc(COc2cccc([N+](=O)[O-])c2)c1	25399987	XPMANSCZFVQLMG-UHFFFAOYSA-N	254.245	3.045	30	40	CGEB	
Cc1ccc2c(c1)OC(=O)/C(=C\C(=O)c1cccs1)N2	100224322	VETKPSYWTLWFGM-DHZHZOJOSA-N	285.324	3.154	30	40	CGEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/O)c2C)c1	373187	GMNKROBOAZONJO-LICLKQGHSA-N	286.331	3.079	30	40	CGEB	
C=CCn1cnnc1S[C@H](C)c1ccc(F)cc1	32731674	NJWXVHGFMZVBHQ-SNVBAGLBSA-N	263.341	3.457	30	40	CGEB	
C=CCOc1ccccc1C(=O)NCc1cccs1	32779908	NFANJJQGMSHTEG-UHFFFAOYSA-N	273.357	3.243	30	40	CGEB	
N#C[C@H]1[C@@H]2c3ccccc3[C@@H](c3cccc(C=O)c32)[C@H]1C#N	4937704	HMFYKDUPZNZYQX-NBMJBFSESA-N	284.318	3.369	30	40	CGEB	
Cc1cccc(/C(N)=N/OC(=O)CC2CCCCC2)c1	12655300	BEJXZACWJSMTHT-UHFFFAOYSA-N	274.364	3.129	30	40	CGEB	
O=C1C=C/C(=N/c2ccc3c(c2)-c2ccccc2C3)O1	104261276	OOKANALIYFCUDZ-VLGSPTGOSA-N	261.280	3.401	30	40	CGEB	
C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1sccc1C#N	28907253	PCQPPZSDLFVVCB-SECBINFHSA-N	289.335	3.198	30	40	CGEB	
Cc1cc(C)nc(N[C@@H](C)c2ccc(C#N)cc2)n1	29588809	QSWPFQYLZALDRE-LBPRGKRZSA-N	252.321	3.138	30	40	CGEB	
O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1cccc(O)c1	7900621	WPMMGAXRKDLQRM-RMKNXTFCSA-N	290.322	3.474	30	40	CGEB	
CNC(=S)N/N=C(\C)C(c1ccccc1)c1ccccc1	7943748	JQXVOEPUZHBRBA-CPNJWEJPSA-N	297.427	3.288	30	40	CGEB	
COc1ccccc1NC(=S)N/N=C/[C@@H]1CC=CCC1	7983003	OYNDXYDOJYHBIS-PILJQMSFSA-N	289.404	3.324	30	40	CGEB	
CC(C)CCN(CCC#N)C(=O)c1cccc(F)c1F	69950580	VYPMHFSMVGMEIW-UHFFFAOYSA-N	280.318	3.367	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1cccc(Cl)c1COC	97163323	TVKWGGVXRQDCRJ-JTQLQIEISA-N	295.770	3.300	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1Cc1ccccc1	225852224	MIRYSNXZJGFTRX-UHFFFAOYSA-N	253.349	3.189	30	40	CGEB	
C[C@@H]1SCCN(C(=O)Nc2ccc(F)cc2C#N)[C@@H]1C	89920018	HPNUSZFXESKDQJ-ZJUUUORDSA-N	293.367	3.055	30	40	CGEB	
C#CCNC(=O)c1sc(-c2ccc(CC)cc2)nc1C	57817619	OPVYMRFEGXHNAO-UHFFFAOYSA-N	284.384	3.044	30	40	CGEB	
CO/C(=C\c1ccccc1O)C(=O)c1ccccc1	215999324	NTRKVFVYJCJKCU-PTNGSMBKSA-N	254.285	3.262	30	40	CGEB	
CCc1c([C@H]2C=CC(=O)CC2)ccc2c1CCC(=O)C2	5599554	ZFOJVQKKRHAQLM-LBPRGKRZSA-N	268.356	3.310	30	40	CGEB	
CCOC(=O)[C@@H]1S/C(=N\c2ccc(C)c(C)c2)N=C1C	16953436	BCBCFUMDROAYLO-WKSPDDFDSA-N	290.388	3.430	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCC[C@@H]2CCCC[C@H]21	35193912	DUVHOKXICRQEBV-JRUHJVJKSA-N	262.397	3.270	30	40	CGEB	
Cc1cc2c(C#N)c3ccc4ccccc4n3c(=O)c2c(C)n1	3846997	QIVQQQPUZDLIRO-UHFFFAOYSA-N	299.333	3.489	30	40	CGEB	biogenic
C/C(=N/O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2	100067383	OPFDEZJYHWKNJL-WQRHYEAKSA-N	296.326	3.134	30	40	CGEB	
N#Cc1ccccc1NC(=O)Cc1ccc(Cl)cc1	30755	PPERTQNWLYPJCC-UHFFFAOYSA-N	270.719	3.393	30	40	CGEB	
COc1cc(C)c([C@H](C)Nc2ccc(C#N)cn2)cc1OC	52159016	IYAKYXIWINFEEE-LBPRGKRZSA-N	297.358	3.452	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2cccc([N+](=O)[O-])c2)c1	100287867	CWBCRENHKQJNIS-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
C=CC[C@H]1C(=O)c2ccccc2[C@@]1(O)c1ccccc1	1426137	UULVLFGFNGPQTQ-WMZOPIPTSA-N	264.324	3.311	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2c(F)cccc2F)n1	57993204	WAQIFKXFFFZKJC-MRVPVSSYSA-N	278.283	3.220	30	40	CGEB	
Cc1cccc(OCCN(C)Cc2ccc(C#N)cc2)c1	48367467	IJLXUSFECYRBIJ-UHFFFAOYSA-N	280.371	3.378	30	40	CGEB	
C=CCSc1nnc2c3c(C)c(C)sc3ncn12	5697381	SOYCYEFDIMZEJT-UHFFFAOYSA-N	276.390	3.234	30	40	CGEB	
C=CCNC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C1CC1	69698886	CCBSGIUYNZYMSP-CYBMUJFWSA-N	288.391	3.191	30	40	CGEB	
CC(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	196767044	WDGLEKCFRBRYRR-UHFFFAOYSA-N	260.186	3.283	30	40	CGEB	
COc1ccc(-c2cc3ccc(C#N)cc3oc2=O)cc1	255190304	WIGVLJRZZKGYGX-UHFFFAOYSA-N	277.279	3.340	30	40	CGEB	
CCCN(CC#N)C(=O)Cc1c(Cl)cccc1Cl	59934339	XMIXKPKBTVVOCU-UHFFFAOYSA-N	285.174	3.298	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)Cc2ccncc2)c(C)c1	420099	VYXVWNDWUSPFAJ-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O	3105308	XMGYKIASVRKBDI-UHFFFAOYSA-N	270.357	3.129	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)Cc1cccc2ccccc12	42295836	SKEAHYZBEIUHAX-AWEZNQCLSA-N	280.371	3.390	30	40	CGEB	
CCCCCCCCOCCNC(=O)c1ccccc1O	103753377	SZVVIWJCPQVPIG-UHFFFAOYSA-N	293.407	3.499	30	40	CGEB	
C[N+](C)(CC#Cc1ccccc1)CC#Cc1ccccc1	1302289	OOAXTPFQXASXEM-UHFFFAOYSA-N	274.387	3.166	30	40	CGEB	
CN1/C(=C\C(=O)C(F)(F)F)Sc2ccccc21	100710896	VLGDGJLTVYOQGE-UXBLZVDNSA-N	259.252	3.201	30	40	CGEB	
C#Cc1cccc(NC(=O)c2nccc3ccccc23)c1	43513161	CCPVCDFYOAKGHK-UHFFFAOYSA-N	272.307	3.468	30	40	CGEB	
CCOc1ccc(Nc2ccc(N)cc2C#N)cc1	20135109	JAYXZSZMNDZACC-UHFFFAOYSA-N	253.305	3.283	30	40	CGEB	
C=C(Br)Cc1cccc(C(=O)OCC)c1	2567480	PKUVRDCQMSMVCK-UHFFFAOYSA-N	269.138	3.314	30	40	CGEB	
CO/N=C(\C)c1ncc(C(F)(F)F)cc1Cl	6261804	KXOGICGBGQKLRR-PJQLUOCWSA-N	252.623	3.124	30	40	CGEB	
CCc1ccc(/C=C/C(=O)Nc2ccccc2C#N)o1	5487489	DESMCXOZIPNUTA-MDZDMXLPSA-N	266.300	3.366	30	40	CGEB	
C[C@@H](C#N)OC(=O)Cc1ccc(-c2ccccc2)cc1	6605223	NSCRDQFNYTUHJM-ZDUSSCGKSA-N	265.312	3.351	30	40	CGEB	
N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1	71888742	GSVGKCBHERKNDS-UHFFFAOYSA-N	278.290	3.004	30	40	CGEB	
Cc1ccc2c(c1)/C(=N/c1ccc(F)cc1)C(=O)N2	18244056	DENDWMDRXDZHIU-UHFFFAOYSA-N	254.264	3.207	30	40	CGEB	
COc1ccc([C@H](C)NCc2ccc(C#N)cc2)c(OC)c1	42790537	UBIGPTNLNRTBNB-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
C=CCNC(=O)c1ccc(OCC)c(COCCCC)c1	224723759	BHOPEZGTWNYHQC-UHFFFAOYSA-N	291.391	3.318	30	40	CGEB	
COc1cccc(Oc2c(N)cc(C#N)n2C(C)C)c1	225883771	XGJZSWSJDKLRLO-UHFFFAOYSA-N	271.320	3.324	30	40	CGEB	
Cc1cc([C@@H]2CCCN2c2snc(Cl)c2C#N)no1	51741038	PONKSHWZCJXWFU-JTQLQIEISA-N	294.767	3.306	30	40	CGEB	
C=CC[C@@H](C)[C@H](C)NCc1ccc(-n2ccnc2C)nc1	95967377	AGJXUEDOJOXLFZ-KGLIPLIRSA-N	284.407	3.266	30	40	CGEB	
CN(C(=O)[C@@H]1CSc2ccccc21)C1(C#N)CCCC1	96006648	NXHAUTCATMMJBV-CYBMUJFWSA-N	286.400	3.171	30	40	CGEB	
C=C(C)CN(CC)Cc1nnc(-c2ccc(F)cc2)o1	98068881	BGIQBHBOWMNRKT-UHFFFAOYSA-N	275.327	3.274	30	40	CGEB	
CN(Cc1cccc(C#N)c1)c1nc2ccccc2o1	30522456	BMUYGGCAYPUKOJ-UHFFFAOYSA-N	263.300	3.336	30	40	CGEB	
CCCc1nnc(-c2cc3ccccc3n2CC#N)o1	7452554	MHVIKCZLHWYRJW-UHFFFAOYSA-N	266.304	3.167	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)CCC1CCCC1	40069875	MNRRHIBTJBCCJY-UHFFFAOYSA-N	270.376	3.487	30	40	CGEB	
Cc1c(/N=C/c2ccc(O)cc2O)cccc1[N+](=O)[O-]	273963	FFIUPJVDRBDRII-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
C#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1	12361988	MSLWEOOAQXUPKJ-CYBMUJFWSA-N	283.352	3.234	30	40	CGEB	
Cc1csc[n+]1CC(=O)c1ccc2ccccc2c1	1667268	ARPCLYKIFVQXKF-UHFFFAOYSA-N	268.361	3.380	30	40	CGEB	
N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1	3098930	RVAUJCJDJMOIOL-UHFFFAOYSA-N	272.311	3.264	30	40	CGEB	in-vivo
C/C(=N/N=C(/C)c1cccc(N)c1)c1cccc(N)c1	4395098	HJVFCULZWSFWSR-YZLQMOBTSA-N	266.348	3.084	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	104146285	JBZMSSXBOYDOIV-MCIONIFRSA-N	280.389	3.137	30	40	CGEB	
N#Cc1ccc(N/N=C2\C=CC(=O)c3ccccc32)cc1	108380862	UZYWUDZVMWITFC-CAPFRKAQSA-N	273.295	3.127	30	40	CGEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1O	5119537	YGYUCPKKRGUHKY-CXUHLZMHSA-N	299.355	3.457	30	40	CGEB	
CC[C@H](C#N)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1	65566206	CNRIIIPWXOLACB-CQSZACIVSA-N	297.358	3.001	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc3[nH]ncc3c2)c1	4663779	RVDVORBTUCITNI-OVCLIPMQSA-N	266.260	3.222	30	40	CGEB	
COc1ccc(Nc2nc(C)c(/C(C)=N/O)s2)cc1	5587328	IMVAMZGOBNYUEB-CXUHLZMHSA-N	277.349	3.402	30	40	CGEB	
C[C@H](NCCCC#N)c1nc(-c2ccc(Cl)cc2)no1	97085781	NKTIKECCHNZYFF-JTQLQIEISA-N	290.754	3.344	30	40	CGEB	
N#Cc1nccnc1Sc1ncc(-c2ccccc2)o1	96403153	VYAXSJIGEJVJMH-UHFFFAOYSA-N	280.312	3.154	30	40	CGEB	
CSc1nsc(N/N=C/c2ccc(F)s2)c1C#N	252500703	TUIPYHUSSBRVSS-WLRTZDKTSA-N	298.393	3.383	30	40	CGEB	
Nc1cc2c(cc1Br)-c1ccccc1/C2=N/O	17420363	PIQPJULZHQBVRW-SSZFMOIBSA-N	289.132	3.238	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(Br)cc1F	40357336	BJJCIUHWNIUAIT-LBPRGKRZSA-N	299.143	3.010	30	40	CGEB	
C#Cc1cccc(NC(=O)Cc2ccc(C)s2)c1	57032437	SXWRDAQDKIAELC-UHFFFAOYSA-N	255.342	3.219	30	40	CGEB	
C[C@@H]1c2ccsc2CCN1c1ncccc1C#N	44874449	MTAHURBUUDPIAI-SNVBAGLBSA-N	255.346	3.138	30	40	CGEB	
O=C(/C=C/NCc1ccc2c(c1)OCO2)c1ccc(F)cc1	107640976	INDXDAJXZOGATJ-BQYQJAHWSA-N	299.301	3.041	30	40	CGEB	
O=C1CCCC(O)=C1Sc1ccccc1[N+](=O)[O-]	5071922	BMZAUKPHBWXYIV-UHFFFAOYSA-N	265.290	3.210	30	40	CGEB	
C#CC[C@@H](OC(=O)CCCCCCC(C)=O)C1CC1	96013447	HKYUIACTCSLHNG-OAHLLOKOSA-N	264.365	3.261	30	40	CGEB	
N#CCCN(CCCO)Cc1ccc(Cl)c(Cl)c1	68831091	IBDPXLDMIFSLKX-UHFFFAOYSA-N	287.190	3.091	30	40	CGEB	
C/C(=N\Nc1nc(C)c(C)s1)c1ccccc1O	409055619	ZZYOCOVSVZSLKS-OQLLNIDSSA-N	261.350	3.302	30	40	CGEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N\O)o2)ccc1Cl	138723799	CVBOYSNLHABOAC-MLPAPPSSSA-N	266.640	3.316	30	40	CGEB	
C=CCOc1ccc(C(=O)NCC2=CCCCC2)cc1	224637836	FAMFCAKYVGHLMY-UHFFFAOYSA-N	271.360	3.482	30	40	CGEB	
COc1ccc2[nH]cc(C(=O)c3ccc(C#N)cc3)c2c1	199781459	ZNQGHMFDUPISMO-UHFFFAOYSA-N	276.295	3.279	30	40	CGEB	
CCn1cc(CCN(Cc2ccc(C#N)cc2)C(C)C)cn1	285179860	VNPOLBHOZKXYCK-UHFFFAOYSA-N	296.418	3.228	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1ccc(Cl)c(F)c1	95633362	RQCJQEDJDNBOQK-SNVBAGLBSA-N	256.704	3.230	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N/OCc1cscn1	16951182	FNXWCFINGRFSCJ-LNKIKWGQSA-N	268.725	3.053	30	40	CGEB	
Cc1ccccc1/N=C\c1cc([N+](=O)[O-])ccc1O	4579258	MNWNYDLYBIKUPW-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
CC(C)Cc1ccc(C#N)c(SC(C)(C)C(=O)O)n1	4693974	UIUNFSJRIYSOLL-UHFFFAOYSA-N	278.377	3.107	30	40	CGEB	
C=C(C)Cn1c(CNC(=O)c2ccco2)nc2ccccc21	12323833	LLRODNGWQOWDND-UHFFFAOYSA-N	295.342	3.135	30	40	CGEB	
C=C(Cl)COC(=O)c1c(C)oc(-n2cccc2)c1C#N	22988450	HBKGHCMZOLANBV-UHFFFAOYSA-N	290.706	3.160	30	40	CGEB	
C=CCN(CC=C)c1nc(N)c2ccc(Cl)cc2n1	1595662	VULIUYNHINWJNT-UHFFFAOYSA-N	274.755	3.044	30	40	CGEB	
FC(F)(F)c1cccc(/N=C2\NCCCS2)c1	809644	HTFGSFVRDNBLNS-UHFFFAOYSA-N	260.284	3.419	30	40	CGEB	
C=CC[n+]1ccccc1/C=C\c1ccc(N(C)C)cc1	4830513	HAXQHQICQBGYFF-UHFFFAOYSA-N	265.380	3.397	30	40	CGEB	
COc1cc(/C=N\O)ccc1OCc1ccc(F)cc1	100250284	INYUAFBGJOBIJN-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
C#CCC(C)(C)OC[C@@H](O)CN1C(C)(C)CCCC1(C)C	28295160	FBOMHKMZTKNPNE-HNNXBMFYSA-N	295.467	3.209	30	40	CGEB	
N#CC[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3	48346080	ZIJZKYBOKUGGPW-NSHDSACASA-N	298.415	3.453	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2ccccc2C#N)c1	3445489	JMLVIPDNHADGPY-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
C=CCOc1ccc(C(=O)NCC#Cc2ccccc2)cc1	12986734	LNZXUPVLPZIRDA-UHFFFAOYSA-N	291.350	3.033	30	40	CGEB	
COc1ccc(C2=C(O)[C@@H](c3ccc(OC)cc3)C2=O)cc1	4051743	IYHNRHFFUKXAGJ-OAHLLOKOSA-N	296.322	3.339	30	40	CGEB	
C=CCSc1nc(-c2ccccc2OCC)n[nH]1	26505508	MRGHAFHOPTZWES-UHFFFAOYSA-N	261.350	3.149	30	40	CGEB	
C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccncc1	7007999	OHTKLMGTCWMATA-CPNJWEJPSA-N	298.415	3.409	30	40	CGEB	
CC(C)c1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1	20636053	YCKPAONDYXEEEU-UHFFFAOYSA-N	295.321	3.113	30	40	CGEB	
COc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)cc1	408725619	LHBFCBHKWYAAKT-CYVLTUHYSA-N	294.310	3.061	30	40	CGEB	
C#CCOc1ccccc1CNc1cccc(C(=O)O)c1	37301400	ZLCDAMZXELPEIO-UHFFFAOYSA-N	281.311	3.009	30	40	CGEB	
CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225875604	HKPLVPSWNJSLHF-UHFFFAOYSA-N	287.338	3.307	30	40	CGEB	
Cc1ccc(CC(=O)N(C)c2cc(Cl)ccc2C#N)cn1	89652205	IADCIDKWDGUTHU-UHFFFAOYSA-N	299.761	3.121	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631926	QYMIFXMURDXJMY-DYVFJYSZSA-N	276.376	3.243	30	40	CGEB	
N#Cc1cccc(CNC(=O)C2(c3ccc(F)cc3)CC2)c1	45217106	OICZIBBDZFBMHI-UHFFFAOYSA-N	294.329	3.045	30	40	CGEB	
O=C1/C(=C\c2ccccc2)Cc2cc3c(cc21)OCO3	1692351	BLUAUGXISRCNFC-MLPAPPSSSA-N	264.280	3.238	30	40	CGEB	
N#CC[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)F	1857793458	OCSDXRMCLZOMPK-JTQLQIEISA-N	266.074	3.360	30	40	CGEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	7402254	KCLPWNGWXQLXFD-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
CC1=Nc2ccccc2/C1=N/Nc1cccc(C(=O)O)c1	100507475	RIPIBSMQMUHRPS-XDJHFCHBSA-N	279.299	3.307	30	40	CGEB	
N#Cc1ccccc1NC(=O)CCc1cc(F)ccc1F	102830949	BLRJXWVIKLFQNU-UHFFFAOYSA-N	286.281	3.408	30	40	CGEB	
Cc1ccc(C#N)c(SCc2ccccc2C#N)n1	293624	QJFAECNGLPCLJV-UHFFFAOYSA-N	265.341	3.426	30	40	CGEB	
CC(C)[C@H]1CC[C@@H](C)c2c1nc(Cl)c(C(N)=O)c2C#N	78549723	YFWVPBLBEIWGHX-RKDXNWHRSA-N	291.782	3.342	30	40	CGEB	
Cc1ccc(Sc2ncc([N+](=O)[O-])cc2C#N)cc1	12528352	COJRDIBCVGOACT-UHFFFAOYSA-N	271.301	3.321	30	40	CGEB	
CC1(C)CC(/N=C\c2ccccc2O)CC(C)(C)N1O	104184518	VQAWNNNMWXYQLZ-BOPFTXTBSA-N	276.380	3.222	30	40	CGEB	
CC1(C)OB(c2cc3ccc(F)cc3s2)OC1(C)C	307106791	KGAXCRSKDVVFNH-UHFFFAOYSA-N	278.157	3.340	30	40	CGEB	
C/C(=C\C(=O)C(F)(F)F)N[C@H](C)c1ccccc1	6652131	OUOWCFZLVJYNHV-AAXQSMANSA-N	257.255	3.372	30	40	CGEB	
C[C@@H](/C=N/N1C(=O)NC2(CCCCC2)C1=O)c1ccccc1	8404547	WZHFQJLOQLPAGP-HTMJNSLASA-N	299.374	3.031	30	40	CGEB	
Cc1ccc(N(CCC#N)C(=O)CCOC(C)C)cc1	69527471	LORBFXOHNIVATO-UHFFFAOYSA-N	274.364	3.057	30	40	CGEB	
N#CCCN(CCC#N)Cc1cc(Cl)cc(Cl)c1O	31613484	ABRIGLOZEOMJSM-UHFFFAOYSA-N	298.173	3.328	30	40	CGEB	
C=CCNC(=O)Nc1nc2cc(C)c(C)cc2s1	38671454	AORUTNBFEICGLL-UHFFFAOYSA-N	261.350	3.221	30	40	CGEB	
Cc1ccc(CSc2nc(N)c(C#N)c(C3CC3)n2)cc1	225894091	NBDVJHTYBBHPGI-UHFFFAOYSA-N	296.399	3.409	30	40	CGEB	
Cc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(=O)(=O)c2ccccc2)cc1	242648333	QSTGWVKYSXBYKK-BRWVUGGUSA-N	297.379	3.075	30	40	CGEB	
O=C1C=C2CC[C@@H]3[C@H](CC[C@@H]4[C@H](O)CC[C@@H]43)[C@H]2CC1	253523940	IWENCDIEYIQYNE-MHKQFDIHSA-N	260.377	3.099	30	40	CGEB	
Cc1cc(F)ccc1C#C[C@@](C)(O)c1ccccc1	95632319	FPYHBZUSHAYZFP-QGZVFWFLSA-N	254.304	3.393	30	40	CGEB	
Cc1sc(NC(=O)/C=C/c2cccnc2)c(C#N)c1C	40050030	GLRSPSQCPYRCPK-AATRIKPKSA-N	283.356	3.284	30	40	CGEB	
O=C(O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1	3154219	FICVOBBOEGEMHD-OQLLNIDSSA-N	270.244	3.044	30	40	CGEB	
C=CCOc1c(Cl)cc(/C=C/C(=O)O)cc1OC	6180867	WCUPQFJDSCBFIM-SNAWJCMRSA-N	268.696	3.011	30	40	CGEB	
N#Cc1cccc(NC(=O)COc2cccc(Cl)c2)c1	1619274	WYMUZQJQRNMLPW-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
O=C1CCCC/C1=N/Nc1ccc(Br)cc1	102447708	CPLCIEZDAVOSLN-PTNGSMBKSA-N	281.153	3.360	30	40	CGEB	
N#C[C@@H](C(=O)c1ccc(F)cc1)C(=O)c1ccccc1F	103257439	YKSFLXYZZAMHHD-ZDUSSCGKSA-N	285.249	3.170	30	40	CGEB	
CN/C(=N/c1ccc(C(C)=O)cc1)c1cccs1	23653157	PNHKVKCSVKAILO-UHFFFAOYSA-N	258.346	3.248	30	40	CGEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1nccs1)C2	100261897	GDVQIRCVJXZVOA-YGRLFVJLSA-N	262.378	3.464	30	40	CGEB	
COc1ccccc1[C@@H](C)N(C)C(=O)c1cccc(C#N)c1	44909026	GRGXHHFGCXBYDA-CYBMUJFWSA-N	294.354	3.400	30	40	CGEB	
Cc1ccc(N/N=C2/C(=O)Nc3ccc(C)cc32)cc1	59165674	QLRCMMRCYNTUKT-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
N#Cc1ccsc1NC(=O)CN1CCCc2ccccc21	3537035	QTRDFIPBGKIWGF-UHFFFAOYSA-N	297.383	3.011	30	40	CGEB	
CC1(C)CC(=O)C([C@@H]2NCCc3ccccc32)=C(O)C1	4023964	QNGFGYDZVBMKHS-MRXNPFEDSA-N	271.360	3.075	30	40	CGEB	
CC(C)CNC(=O)c1occc1COc1cccc(C#N)c1	69419038	ZEKRNOGZQYOWHR-UHFFFAOYSA-N	298.342	3.116	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccccn2)c(C(F)(F)F)c1	8734512	PLCCATWEPDVSGH-UHFFFAOYSA-N	291.232	3.224	30	40	CGEB	
C#CCCOC(=O)c1cc(C)cc(C)c1Br	95943393	PQOVAXSMHKZZEO-UHFFFAOYSA-N	281.149	3.246	30	40	CGEB	
CC(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1	225874998	OHAAWZIXVKDCEW-UHFFFAOYSA-N	289.766	3.431	30	40	CGEB	
CC[C@@]1(C)C[C@@H](/N=C/c2ccc(OC)cc2)CCO1	4026614	BWYGSTNCTVKTOA-BIZBRERQSA-N	261.365	3.462	30	40	CGEB	biogenic
COc1ccc2c(c1)CC/C(=C\c1ccccn1)C2=O	5011875	YCNZTLIIMYAKCG-JLHYYAGUSA-N	265.312	3.303	30	40	CGEB	
N#Cc1ccccc1NC(=S)NCc1ccccc1	3214743	JLHLMNVUYDHLRF-UHFFFAOYSA-N	267.357	3.045	30	40	CGEB	
C=CCc1cccc(Cl)c1OCCCN1CCOCC1	22385691	YWLGZHLLPMUGRO-UHFFFAOYSA-N	295.810	3.170	30	40	CGEB	
CCOc1ccccc1C(=O)Nc1ccc(C#N)cc1	304010	BOTQSWWALNZDTC-UHFFFAOYSA-N	266.300	3.209	30	40	CGEB	
COc1ccccc1NC(=O)Nc1ccccc1C#N	321194	GUKHHAYGWHAXDO-UHFFFAOYSA-N	267.288	3.211	30	40	CGEB	
N#Cc1ccccc1NC(=O)Cc1ccc(Cl)s1	10060958	YEWCWRLQLBADNQ-UHFFFAOYSA-N	276.748	3.454	30	40	CGEB	
CC[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1	40098547	YAYVNNDIYXOQIK-LBPRGKRZSA-N	257.337	3.212	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc(O)c1	220021	FVVVKYKYRQBDGM-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
O/N=C1\C[C@H]2CCCC[C@H]2C[C@@]1(O)c1ccccc1	104195061	KMELCHREZIDTNB-HXHQZTDESA-N	259.349	3.305	30	40	CGEB	
Clc1ccc(/C=N/NCc2cn3ccccc3n2)cc1	12555169	ABROJTMTUULMCT-RQZCQDPDSA-N	284.750	3.111	30	40	CGEB	
Cc1ccc(CC(=O)N(CCC#N)Cc2ccco2)s1	58379231	UGAPRXHMQCAEEU-UHFFFAOYSA-N	288.372	3.135	30	40	CGEB	
CC/C(=N\NCc1ccc(OC)c(OC)c1)c1ccco1	20196666	WIENDGUGMYYVKZ-QGOAFFKASA-N	288.347	3.201	30	40	CGEB	
CC(C)N(CCC#N)C(=O)Cc1cccc(C(F)(F)F)c1	84597257	KTURYXIJHROQOE-UHFFFAOYSA-N	298.308	3.399	30	40	CGEB	
COc1cc(/N=C\c2ccccc2O)cc(OC)c1	5287267	NREPXPYVXIADHY-YBEGLDIGSA-N	257.289	3.160	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccccc2F)c(F)c1	4682331	JNLVFDCFYIHZBW-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
N/C(=N\N=C\c1ccccc1)OC/C=C/c1ccccc1	5515233	PMNLGKLHMQHPAB-DXGLHLNISA-N	279.343	3.065	30	40	CGEB	
Cc1ccc(-c2n[nH]c(/N=C(\O)CSC(C)(C)C)n2)o1	95418910	SXWKERLXLIECHH-UHFFFAOYSA-N	294.380	3.493	30	40	CGEB	
CSc1ccc(C)c(C(=O)N(C)[C@@H](C)CC#N)c1	69978050	ZBNCRHFIMREQJD-NSHDSACASA-N	262.378	3.091	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2ccco2)c1OC	71977210	NYKVMVWAQVCJJO-CMDGGOBGSA-N	258.273	3.193	30	40	CGEB	
CC(=O)/C=C1/Nc2cc(C)c(C)c(Br)c2O1	40546139	AFIREPUOTCMMPS-YHYXMXQVSA-N	282.137	3.301	30	40	CGEB	
COc1ccc(Cl)cc1C#CCO[C@@H]1CCCCO1	95631547	ZNPZBQHXWLGGFH-OAHLLOKOSA-N	280.751	3.243	30	40	CGEB	
N#Cc1csc(/C=C/C(=O)c2cncc(F)c2)c1	78998987	DYWBMAZDFIWRSQ-OWOJBTEDSA-N	258.277	3.050	30	40	CGEB	
Cc1cn(-c2cc(C#N)cc(C(F)(F)F)c2)cn1	90562947	PTMHYQUJHLKUCC-UHFFFAOYSA-N	251.211	3.071	30	40	CGEB	in-vitro
C#CCCCCC(=O)Nc1ccc2sncc2c1	191335210	FUSPWMXUJQWDCA-UHFFFAOYSA-N	258.346	3.428	30	40	CGEB	
O=C(c1ccc(F)c(OC(F)(F)F)c1)C(F)(F)F	604221621	MKFPHHUJOKLGDD-UHFFFAOYSA-N	276.107	3.469	30	40	CGEB	
Cc1cccc(NC(=O)COc2ccc(C#N)cc2)c1C	5108818	LBNVDFIYACAZPK-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
C=CCNC(=O)c1ccccc1Oc1ccccc1	12927554	IUEPENFENZUTRA-UHFFFAOYSA-N	253.301	3.395	30	40	CGEB	
O=[N+]([O-])C(=C\NCc1ccccc1)/C=N/Cc1ccccc1	2267416	RHCOBYPWXYDLLF-QPOYRMPTSA-N	295.342	3.165	30	40	CGEB	
N#Cc1cccc(NC(=O)N2CCC[C@@H](C(F)(F)F)C2)c1	40526274	MGACPTVEGXWQPN-LLVKDONJSA-N	297.280	3.364	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(F)c(F)c2)cc1	4863757	FVNLZAVZRVOHER-LZYBPNLTSA-N	277.230	3.319	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)CCn1ccc2ccccc21	58174432	VKQJCBLIGVVAMQ-AWEZNQCLSA-N	283.375	3.040	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)CCSc1ccccc1	58292117	OVORPZYNVKLROW-ZDUSSCGKSA-N	276.405	3.177	30	40	CGEB	
N#Cc1cccc(OCc2nc(Cc3ccccc3)no2)c1	44935050	HRAHHPHTHFIEEJ-UHFFFAOYSA-N	291.310	3.111	30	40	CGEB	
N#Cc1cccc(CN(Cc2ccco2)C2CC2)c1	45004737	FYBGSPOSUWQVRI-UHFFFAOYSA-N	252.317	3.316	30	40	CGEB	
Cc1cc(C)cc(-n2ccnc2S[C@H](C)C#N)c1	10271274	NCQUFXGVPVFHRH-GFCCVEGCSA-N	257.362	3.493	30	40	CGEB	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1	11865289	RXDKUZJDKPUJDT-RUDMXATFSA-N	299.301	3.386	30	40	CGEB	
CCSC[C@@H](C)N(C)Cc1cn2ccccc2c1C#N	72305347	CRPRLUWLGUAKDQ-CYBMUJFWSA-N	287.432	3.384	30	40	CGEB	
N#Cc1nc(/C=C/c2cccs2)oc1NC1CC1	16768504	AYRGZLJLIVVFHG-AATRIKPKSA-N	257.318	3.352	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC[C@@H](N)C1	91545000	JNPBXCRRSIHSPM-GHMZBOCLSA-N	298.839	3.044	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@H]1c1ccc2c(c1)OCO2	69557684	YRASEKYUQKMVFO-AWEZNQCLSA-N	293.326	3.023	30	40	CGEB	
CCN(CC)c1c(N)cc(C#N)n1Cc1ccc(C)cc1	225864164	CWYLKGFLTILLPN-UHFFFAOYSA-N	282.391	3.145	30	40	CGEB	
Cc1ccc(Oc2c(N)cc(C#N)n2C[C@H]2CCCO2)cc1	225880538	MEIPWBXNLUOWHH-OAHLLOKOSA-N	297.358	3.222	30	40	CGEB	
C=C(C)C(=O)c1c(F)cc(Br)cc1F	169178223	PXCSNCAQNFKGTH-UHFFFAOYSA-N	261.065	3.486	30	40	CGEB	
Cc1ccc(-c2nnc(S)n2/N=C\c2ccc(C)o2)cc1	6032882	NWRCGGPGEWHCSF-SXGWCWSVSA-N	298.371	3.326	30	40	CGEB	
C=CCn1c(C)nnc1SCc1ncc(C(C)(C)C)o1	40072376	AUVZGUKDRNFNAP-UHFFFAOYSA-N	292.408	3.350	30	40	CGEB	
CN(Cc1ccc(F)cc1)Cc1ccc(C#N)cc1	40161709	VVOVIVCGVNTIKW-UHFFFAOYSA-N	254.308	3.329	30	40	CGEB	
COc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)cc1	178527	GMLNVOGWLCAORX-UHFFFAOYSA-N	295.342	3.263	30	40	CGEB	
C=CCNC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1	21876928	PVGQHTJGMDWNCT-UHFFFAOYSA-N	289.766	3.058	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)C(=O)C1CCC1	103763991	LWTYJYHQVKUZBK-CYBMUJFWSA-N	280.327	3.168	30	40	CGEB	
N#Cc1ccc(N[C@H](CCO)c2ccccc2)c([N+](=O)[O-])c1	77238202	QZMLMDBNYBVBPS-CQSZACIVSA-N	297.314	3.002	30	40	CGEB	
C=CCNC(=S)Nc1ccc2nc(C)sc2c1	4420420	JKILDHUGHRJHEY-UHFFFAOYSA-N	263.391	3.077	30	40	CGEB	
C#CCOc1ccc(Cl)cc1C(=S)N1CCCC1	6157387	PAVBIGJZVQFYRQ-UHFFFAOYSA-N	279.792	3.123	30	40	CGEB	
Cc1cc(O)c(CN(CCC#N)Cc2cccnc2)cc1C	42910313	VYTVEUKUDPSCOT-UHFFFAOYSA-N	295.386	3.320	30	40	CGEB	
N#Cc1ccc(NCCc2cccc3cccnc23)nc1	44895950	VZSYVLZSTOBTCS-UHFFFAOYSA-N	274.327	3.156	30	40	CGEB	
CCCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1	36396032	VOCNTOUNQUTQGD-UHFFFAOYSA-N	286.253	3.238	30	40	CGEB	
Cc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C	13638644	VBVXVABXOJAKPK-LICLKQGHSA-N	299.399	3.330	30	40	CGEB	
CCOC(=O)c1sc(N)c(C#N)c1-c1ccccc1	6350301	BAFIEWUWVDMVSV-UHFFFAOYSA-N	272.329	3.046	30	40	CGEB	
S=C(N/N=C/c1ccccn1)Nc1ccc(Cl)cc1	6591118	GRYWNXFAJVPYFP-CXUHLZMHSA-N	290.779	3.056	30	40	CGEB	
C=CCOc1ccc(NS(=O)(=O)c2ccccc2)cc1	408629911	KHAXBUAGNGZHIX-UHFFFAOYSA-N	289.356	3.052	30	40	CGEB	
N#CCc1cc(Br)cc(Cl)c1[N+](=O)[O-]	199554528	KZGWRRKXLFWSHN-UHFFFAOYSA-N	275.489	3.077	30	40	CGEB	
N/C(Cc1ccccc1)=N\OC(=O)c1ccccc1Cl	226102620	ARHFBDJSCGLTMI-UHFFFAOYSA-N	288.734	3.012	30	40	CGEB	
F[C@@H](C(F)(F)F)C(F)(F)COC(F)(F)F	81165549	VAYMHGRUTJPRGK-UWTATZPHSA-N	250.060	3.059	30	40	CGEB	
N#Cc1ccc(OC(C(F)(F)F)C(F)(F)F)cc1	98210917	CQMWVQORIZSDHN-UHFFFAOYSA-N	269.144	3.430	30	40	CGEB	
C=CCCC[C@@H](C)NC(=O)N1CCCC[C@@H]1c1cn[nH]c1	97234248	SPWXVMZKZFFINQ-UKRRQHHQSA-N	290.411	3.391	30	40	CGEB	
N#CCc1ccc(NC(=O)Cc2ccccc2F)cc1	8126344	FFDKVWYVTKHGRD-UHFFFAOYSA-N	268.291	3.073	30	40	CGEB	
C=CCn1c(C)c(C(=O)OC)s/c1=N/c1ccccc1	100841061	JABVVLXPAWETLH-FOCLMDBBSA-N	288.372	3.063	30	40	CGEB	
C=CCn1c(S)nnc1CSc1ccc(C)cc1	4280256	BJGFRVPLSOJZEK-UHFFFAOYSA-N	277.418	3.354	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3ccco3)c2c1C	4866176	XWQHTGCVZMJHMK-OMCISZLKSA-N	272.333	3.347	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1	6790383	VYMSHIDXNYEWTA-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
CCOc1cccc(/C=N/Cc2ccccc2)c1O	44836087	KWZZCURPANRZMX-SFQUDFHCSA-N	255.317	3.410	30	40	CGEB	
Cc1cc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)no1	27888783	UTUNYILGDNTJCM-INIZCTEOSA-N	285.322	3.331	30	40	CGEB	
COc1ccc(O)c(/C(C)=N/OCc2ccccc2)c1	11102916	LEJNURVAWVSNDG-SFQUDFHCSA-N	271.316	3.342	30	40	CGEB	
Cc1[nH]c2ccccc2c1C1CCN(CC#N)CC1	48599392	UEUIGUHRXNZYJS-UHFFFAOYSA-N	253.349	3.179	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3o2)c(OC)c1	5661281	DMBXYBANCAPOGM-LICLKQGHSA-N	297.314	3.291	30	40	CGEB	
Cc1nc(-c2ccc3c(c2)CCN3CC#N)cs1	8721337	KHDULNPEIXDIKY-UHFFFAOYSA-N	255.346	3.005	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2	95944389	JHWYMIJJBQUJLC-JTQLQIEISA-N	295.766	3.195	30	40	CGEB	
C#CCOc1ccc2ccccc2c1/C=C1/N=C(C)OC1=O	408815081	UFWJICPQNOJRST-LFIBNONCSA-N	291.306	3.168	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	73640136	GCEDEUQSCBQBHL-UHFFFAOYSA-N	273.244	3.198	30	40	CGEB	
C[C@H](Sc1nccn2ccnc12)c1ccc(C#N)cc1	193593194	AIUGQQWJZFSFFR-NSHDSACASA-N	280.356	3.454	30	40	CGEB	
N#CCCOCCCC(F)(F)C(F)(F)Br	1083810962	DFDRODAXFBSCNV-UHFFFAOYSA-N	292.070	3.320	30	40	CGEB	
O=C1C(=O)c2ccccc2/C1=C\c1ccccc1F	3157362	XLQWDELYUZGZET-UKTHLTGXSA-N	252.244	3.132	30	40	CGEB	
CC(/C=C/c1ccc(Cl)c(Cl)c1)=N/NC(N)=S	17142566	QGNPTXJJOGCUFV-POTCTRDHSA-N	288.203	3.216	30	40	CGEB	
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(N)n2)cc1	19848573	KWIRQXBECLIROG-UHFFFAOYSA-N	291.310	3.471	30	40	CGEB	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)cc1	5531898	RMTRZFKBZZCZDN-LCYFTJDESA-N	284.340	3.480	30	40	CGEB	
C=CCC[C@@H]1[N@](S(=O)(=O)c2ccc(C)cc2)C1(C)C	2049251852	YHBBEILYFKAHKH-HOCLYGCPSA-N	279.405	3.113	30	40	CGEB	
COc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1	297291	MOFALIQXICGDFI-XNTDXEJSSA-N	256.261	3.354	30	40	CGEB	
CCc1c(C)sc(NC(=O)c2ccco2)c1C#N	482598	JJAUBXUXYUWASK-UHFFFAOYSA-N	260.318	3.336	30	40	CGEB	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC[C@H]1C	555447	IEUXSDXCQXMUCP-CYBMUJFWSA-N	295.386	3.222	30	40	CGEB	
CCCCCCCCCCC[C@H](O)S(=O)(=O)O	1598692	RVKLXMNYCBBYDL-GFCCVEGCSA-N	266.403	3.114	30	40	CGEB	
COc1cccc(Nc2nnc(S[C@H](C)C#N)s2)c1	3439542	NKIFUYFSNKZMKS-MRVPVSSYSA-N	292.389	3.294	30	40	CGEB	
CCOC(=O)/C=C/c1ccc(-c2ccccc2C#N)o1	22124253	JYGGGGDNKJLKPW-CSKARUKUSA-N	267.284	3.395	30	40	CGEB	
CC(=O)c1ccc(C(=O)N[C@@H](C#N)c2ccccc2C)cc1	72290601	XQSBZZNNFUYRHS-KRWDZBQOSA-N	292.338	3.192	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc([N+](=O)[O-])o1	5379124	JCYYAEUMCQGWKM-NTUHNPAUSA-N	275.220	3.155	30	40	CGEB	
C[C@@H](/N=C/c1ccc(O)cc1)[C@H]1COc2ccccc2O1	4863001	SFECSRDBATWEHZ-UQHFZTGISA-N	283.327	3.040	30	40	CGEB	
CCN(C)Cc1cccc(CNc2ccc(C#N)nc2)c1	91457257	DJESINJIYBWYQL-UHFFFAOYSA-N	280.375	3.017	30	40	CGEB	
Fc1cc(/C=N/Nc2ccccc2)ccc1N1CCOCC1	409136489	ZEIVMIFZDZEKDI-CPNJWEJPSA-N	299.349	3.108	30	40	CGEB	
C[C@H](F)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	521400399	KQWWBOQEPFNFTJ-JTQLQIEISA-N	250.122	3.016	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2ccccc2C#N)c1	3359271	HUDXGKIXYMZICN-UHFFFAOYSA-N	262.272	3.074	30	40	CGEB	biogenic
C=CCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-]	225293273	FXXAZWBVFAGADS-UHFFFAOYSA-N	260.293	3.329	30	40	CGEB	
N#Cc1ccc2nc(Cl)c([N+](=O)[O-])c(Cl)c2c1	95098227	DDDAEFLUAPMQNS-UHFFFAOYSA-N	268.059	3.321	30	40	CGEB	
N#CCC1(COC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1	76090957	KFSSTWNQIIOADD-KGLIPLIRSA-N	273.307	3.166	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc3c(c2)OCO3)c1O	571292	MIZJXWKFSNMWRM-RQZCQDPDSA-N	285.299	3.270	30	40	CGEB	
CC(=O)Oc1ccccc1/C=C/C(=O)/C=C/c1ccncc1	8048292	CVYUHLKBBQDMLA-CDJQDVQCSA-N	293.322	3.303	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/C=C/c2ccccc2O)cc1	4473714	MNJJYRWPISFRJZ-MKJSCSQASA-N	283.287	3.412	30	40	CGEB	
C=CCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N	20446664	LCZUGPNQKPKYRW-VMPITWQZSA-N	269.279	3.454	30	40	CGEB	
N#Cc1nc(-c2ccco2)oc1N1CCCCCC1	539122	HMSRMIXANPRZPR-UHFFFAOYSA-N	257.293	3.187	30	40	CGEB	
CCCC/C(O)=N/S(=O)(=O)/C=C/c1ccc(F)cc1	95407455	NPUABNQGXPJZCN-MDZDMXLPSA-N	285.340	3.273	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cccc(C)c1	111501127	JRVRSLRYEXXGSU-UHFFFAOYSA-N	276.380	3.020	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)C2=NO[C@@H](c3ccccc3)C2)n1	58329971	JNKMASIQJVGENI-GFCCVEGCSA-N	299.334	3.034	30	40	CGEB	
OC1=Nc2ccc(Cl)cc2/C1=N\N1CCCCC1	10825537	DUXWOSJPHSUAGR-UHFFFAOYSA-N	263.728	3.132	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)=C2O	100363516	QFWOHEGUBUOTEK-UPONEAKYSA-N	259.143	3.176	30	40	CGEB	
N#Cc1ccc(COC(=O)CCC(=O)c2ccccc2)cc1	7396109	RCAFATQRXPENAW-UHFFFAOYSA-N	293.322	3.265	30	40	CGEB	
C=CCCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)c(F)c1	97036495	FWXRMNTWSIMODS-LBPRGKRZSA-N	299.729	3.077	30	40	CGEB	
CC[C@@H](C)n1nc(Cc2cccc(F)c2)c(C#N)c1N	225833210	WKAOCVZWNMFAML-SNVBAGLBSA-N	272.327	3.038	30	40	CGEB	
N#Cc1c(C2CCCCC2)nn(Cc2ccccc2)c1N	146826413	YSGZRQQWHRFZTD-UHFFFAOYSA-N	280.375	3.433	30	40	CGEB	
CCOC(=O)/C(Cl)=N\Nc1cccc(C(F)(F)F)c1	95696960	HXRVSIPGGUOVJA-RQZCQDPDSA-N	294.660	3.233	30	40	CGEB	
N#CCSc1nc(NCc2ccco2)c2ccccc2n1	2948652	APQOPDXNSDGSBP-UHFFFAOYSA-N	296.355	3.451	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)SC1CCCC1	3363747	CSICWUNUZDNCIM-BXUZGUMPSA-N	268.426	3.105	30	40	CGEB	
C#Cc1cccc(N[C@H](C)C(=O)Nc2sccc2C#N)c1	30010359	VZSLKBMYNBGZOM-LLVKDONJSA-N	295.367	3.040	30	40	CGEB	
Cc1cccc(/N=C2\C(=O)N(C)c3ccccc32)c1C	12462890	CVIFGEOHUBUOSY-VLGSPTGOSA-N	264.328	3.401	30	40	CGEB	
CCOP(=O)(OCC)[C@H](C#N)Cc1ccccc1OC	1720894	MLCRJDIDJRDATA-ZDUSSCGKSA-N	297.291	3.396	30	40	CGEB	
COc1ccc2c(c1)C=C[C@@H](C#N)N2C(=O)c1ccccc1	2045724	MEKXJXIBGQRISZ-HNNXBMFYSA-N	290.322	3.261	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cccc(Cl)c2)c1	3603817	IMFMMRHHIXAMPW-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
CN(C)C(=S)/N=C(/NCc1ccccc1)c1ccccc1	4813516	NCGVNUWYVUZTDG-UHFFFAOYSA-N	297.427	3.070	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/NCc2ccc(Cl)cc2)c1	10118833	JNLVWLKKYINLSA-LICLKQGHSA-N	289.722	3.372	30	40	CGEB	
N#Cc1ccccc1OCC(=O)N1CCC[C@@H]2CCCC[C@H]21	19312915	UKKHCILSKIWQFW-GOEBONIOSA-N	298.386	3.118	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc(-n2cc[nH]c2=S)cc1	58230972	SDUZQQHEXBRGHF-UHFFFAOYSA-N	299.399	3.349	30	40	CGEB	
CCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	100076339	BVNRDHVWLFPWFU-HZPDHXFCSA-N	273.461	3.191	30	40	CGEB	
COc1cccc(/C=C(/C(=O)OCC#N)c2ccccc2)c1	3331832	WDVSETZWQXRUOV-GHRIWEEISA-N	293.322	3.303	30	40	CGEB	
Clc1ccc(N/N=C2/CN3CCC2CC3)c(Cl)c1	4192211	BOIXCUPINHYCBY-LGMDPLHJSA-N	284.190	3.487	30	40	CGEB	
N#Cc1sc(NCc2cccs2)nc1Cl	4107402	NHDRLZUKFIJVNP-UHFFFAOYSA-N	255.755	3.342	30	40	CGEB	
CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccccc3)cc21	5696817	JZPWLDSMRBRIEB-CMOQCGFASA-N	267.332	3.076	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1	4872081	CKWJUXRJAWRVRI-OVCLIPMQSA-N	260.728	3.193	30	40	CGEB	
C=CCNC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1	80344923	BUPUCZQAEUQUAI-NWDGAFQWSA-N	270.159	3.399	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)N[C@@H](C1CCCC1)C(F)(F)F	127915238	MVVGSPVJDCYFMQ-ONGXEEELSA-N	291.317	3.051	30	40	CGEB	
CCCN(CCC)c1nn(-c2cccc(C)c2)nc1C#N	256045839	BGBAMVGYCPCJNH-UHFFFAOYSA-N	283.379	3.074	30	40	CGEB	
C[C@H](Oc1ccc(/C=N\OCc2ccccc2)cc1)C(=O)O	208349843	KYDNFWCNDYLFHV-FHNWIRHTSA-N	299.326	3.089	30	40	CGEB	
O=C1/C(=N\Nc2ccccc2)CCN1C1CCCCC1	42918	FWQRQUOEHXHFTM-SDXDJHTJSA-N	271.364	3.020	30	40	CGEB	
CC(=O)N(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1	286695	XOSBGIROFRGJCV-GZTJUZNOSA-N	297.314	3.328	30	40	CGEB	
N#C/C(=N\Nc1cccc(O)c1)c1nc2ccccc2s1	4292512	PJZHZEFSPWTJDO-CPNJWEJPSA-N	294.339	3.342	30	40	CGEB	
C=CCNC(=O)c1cc(C(C)C)nc2ccccc12	15512227	OUAGATOKBPPBMU-UHFFFAOYSA-N	254.333	3.274	30	40	CGEB	
C#CCn1c(COc2ccc(OC)cc2)nc2ccccc21	4385627	JVLFTEWZSUJOES-UHFFFAOYSA-N	292.338	3.257	30	40	CGEB	
C=CCn1cc(/C=C2\SC(=O)N(C)C2=O)c2ccccc21	4688394	LRFFCQMWJZJJSJ-ZROIWOOFSA-N	298.367	3.493	30	40	CGEB	
CCCCc1nc(NCCOC)c(C#N)c2c1CCCC2	20589837	WNZRMGQIDVONRH-UHFFFAOYSA-N	287.407	3.233	30	40	CGEB	
C[C@H]1CS/C(=N/c2ccc(Br)cc2)N1	6792322	BQXQEFCFDOVSNY-ZETCQYMHSA-N	271.183	3.162	30	40	CGEB	
Cc1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	57586417	YEPUBBOSLRQFAG-OQLLNIDSSA-N	271.276	3.055	30	40	CGEB	
C[C@@H]1CCCC/C1=N\NC(=S)NC1CCCCC1	12602433	KURAPPSCKKXMHG-IVDGFRAVSA-N	267.442	3.349	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	408964325	QTUVYOUVUIKMPX-CXUHLZMHSA-N	299.286	3.009	30	40	CGEB	
CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F	49135740	PFDICKQLVNCILZ-ZETCQYMHSA-N	293.747	3.170	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	111937282	UDTDSONQURHEHA-CXUHLZMHSA-N	284.271	3.254	30	40	CGEB	
Cc1noc(C)c1C(=O)[C@@H](C#N)c1nc(C(C)C)cs1	80457974	ZICHURSXURJFKY-SNVBAGLBSA-N	289.360	3.361	30	40	CGEB	
COc1cccc(C[C@H]2CCCN2CCCC#N)c1	69420556	ODEZPRGNRYLLML-OAHLLOKOSA-N	258.365	3.006	30	40	CGEB	
N#C[C@@H]1CCCC[C@@H]1OC(=O)c1nccc2ccccc12	71905079	FAZHNMBAWFDMDO-ZFWWWQNUSA-N	280.327	3.474	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1O	409062412	UJPSGWWVMPHHAK-RGVLZGJSSA-N	290.322	3.395	30	40	CGEB	
N#CC1(COc2cccc(Br)c2)CCOCC1	85390535	HZIDNNNNHLELSS-UHFFFAOYSA-N	296.164	3.148	30	40	CGEB	
C=CCOC1CC2(CCN(Cc3csc(C)n3)CC2)C1	96227824	YXFRBDIVWFXXPK-UHFFFAOYSA-N	292.448	3.399	30	40	CGEB	
C[C@@H]1C[C@]2(c3ccccc3)O[C@H]2CN1C(=O)OC(C)(C)C	242548455	LMBWIHZYLUOZSK-HACGYAERSA-N	289.375	3.310	30	40	CGEB	
Cc1ccc([C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])s1	95414844	CNMIEOJHCXHIRG-SECBINFHSA-N	288.332	3.405	30	40	CGEB	
C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)cc1	5830277	RDSHQIBZOALOPF-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
CC(=O)CN1C2=C(C=Nc3ccccc31)C(=O)CC(C)(C)C2	13637153	WBCRMYNCWDUTPK-UHFFFAOYSA-N	296.370	3.441	30	40	CGEB	
C=CCCC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	16932880	NRXNLKJVZBZZAJ-FYWRMAATSA-N	280.393	3.006	30	40	CGEB	
O=C1C=C/C(=N\c2ccc3c(c2)C(=O)c2cc(F)ccc2-3)O1	17162360	CVNTUPQZOMVSQQ-XDJHFCHBSA-N	293.253	3.180	30	40	CGEB	
CC/C(=N/Nc1cnnc(O)c1Cl)c1ccccc1	17324619	HIFKIXBGHKZHTG-YBEGLDIGSA-N	276.727	3.062	30	40	CGEB	
Cn1cc(-c2ccc(C#C[Si](C)(C)C)cc2)cn1	1240294806	AWSJHJISQCFBOG-UHFFFAOYSA-N	254.409	3.316	30	40	CGEB	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N	20330132	VVGYUPCTALMJIJ-UHFFFAOYSA-N	290.301	3.404	30	40	CGEB	
O=C1C=CC(=O)c2cc(Sc3ccccc3)c(=O)ccc21	1626231	UNYVVXCBULOCHL-UHFFFAOYSA-N	294.331	3.133	30	40	CGEB	
Cc1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	1707099	HVYJBJRCJNTZOS-UHFFFAOYSA-N	263.296	3.213	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2ccccc2)s1	7594383	OTLNPPBPOGJZSW-UHFFFAOYSA-N	277.374	3.069	30	40	CGEB	
CN(Cc1ccc2c(c1)OCO2)c1cccc(F)c1C#N	26227419	RMEFDKPYOQHACO-UHFFFAOYSA-N	284.290	3.062	30	40	CGEB	
O=C1C=C(Nc2ccc(F)cc2)C(=O)c2ccccc21	26498714	ZOXJEXYGNDMQLG-UHFFFAOYSA-N	267.259	3.201	30	40	CGEB	
COc1ccc(CCC(=O)c2ccccc2C#N)cc1	2516547	CJJIVSSXRZIDMS-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
Cc1ccc(F)cc1NC(=O)CNc1ccc(C#N)cc1	9220203	GUGAQOVYOZKHDN-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/Cc1ccccc1	5318129	JDYAAQSQAGAQOZ-AMRJIULGSA-N	291.354	3.296	30	40	CGEB	
C=CCNC(=O)[C@H](CC)Oc1cccc2ccccc12	20111225	XDKBJDRDWRWYCG-HNNXBMFYSA-N	269.344	3.299	30	40	CGEB	
CC(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@H]2C#N)cc1	97084205	IZXJTELNTOZNCQ-LSDHHAIUSA-N	271.316	3.128	30	40	CGEB	
CCOc1ccccc1NC(=O)Nc1ncc(C#N)s1	56908310	JIYWMITUZACJMG-UHFFFAOYSA-N	288.332	3.057	30	40	CGEB	
Cc1ccccc1/N=C1\NN=C(c2cccn2C)CS1	23622509	XLFZLWHSLISJSE-UHFFFAOYSA-N	284.388	3.062	30	40	CGEB	
COc1ccc([C@@H](C)NCc2ccc(C#N)cc2)cc1OC	48367604	FILJAPXJZWIDSK-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
Cc1nc2cc(NC(=O)c3cccc(C#N)c3)ccc2o1	13021614	YMHKTPBAAMPXBL-UHFFFAOYSA-N	277.283	3.260	30	40	CGEB	
Cc1ccc(CN(CCC#N)Cc2ccccn2)s1	93100423	HDRHVSVAVHOFDY-UHFFFAOYSA-N	271.389	3.367	30	40	CGEB	
COc1ccc(CCNCC(C)(C)CCC#N)cc1OC	71921694	YLKATTNZJGBNCM-UHFFFAOYSA-N	290.407	3.166	30	40	CGEB	
N#Cc1c(F)cccc1N[C@H](CCO)c1cccs1	72293842	XRTDIFZIYPQLBH-CYBMUJFWSA-N	276.336	3.294	30	40	CGEB	
N#Cc1ccc(NCCCC(F)(F)F)c([N+](=O)[O-])c1	97987366	IGYOTRRSVVVLGV-UHFFFAOYSA-N	273.214	3.221	30	40	CGEB	
N#Cc1cccc(Cl)c1NC[C@@H]1CSCCS1	75109959	MGZHMCMQIBOMEJ-SNVBAGLBSA-N	284.837	3.472	30	40	CGEB	
N#Cc1ccc(CNc2cccc(C(=O)NC3CC3)c2)cc1	89780586	CTVMRRDKHSMDQM-UHFFFAOYSA-N	291.354	3.063	30	40	CGEB	
C=CCN1CCOc2nc3c(CC)cccc3cc2C1	72392266	FCFMYVBERGRGLG-UHFFFAOYSA-N	268.360	3.178	30	40	CGEB	
COc1ccccc1Oc1c(N)cc(C#N)n1C(C)C	225883160	VBYBNTBYEUIICV-UHFFFAOYSA-N	271.320	3.324	30	40	CGEB	
CCCn1cc(NC(=O)Nc2ccc(CC#N)cc2)cn1	81055530	GFORZTVSMGBYKL-UHFFFAOYSA-N	283.335	3.003	30	40	CGEB	
CO[C@](C)(C(=O)Nc1ccc(CC#N)cc1)c1ccccc1	69809477	FJLHQBOJGRJZLB-SFHVURJKSA-N	294.354	3.253	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(F)cc2)c1O	246128	IUCALAJYROBRFD-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
CC1=C/C(=N\C(=O)c2ccccc2)C(C(C)C)=CC1=O	16779816	JCWJJWSZWQTXLX-OBGWFSINSA-N	267.328	3.379	30	40	CGEB	
c1ccc(/N=C(\c2cccs2)N2CCOCC2)cc1	19376725	WJUVZZXJOZKWTL-FOCLMDBBSA-N	272.373	3.159	30	40	CGEB	
C=CCCN1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2	1888833997	FFBYBWYPVAOAQJ-STQMWFEESA-N	265.788	3.281	30	40	CGEB	
Cc1ccc(S(=O)(=O)/N=C\c2ccc(Cl)cc2)cc1	100252844	LKDZCWUUTSGZNH-YBEGLDIGSA-N	293.775	3.456	30	40	CGEB	
N#Cc1ccc(NC(=S)Nc2ccccc2)cc1	357892	BXEDKKZSCYUVDZ-UHFFFAOYSA-N	253.330	3.367	30	40	CGEB	
O=C(O)C1=C(C2CCCCC2)C(=O)c2ccccc21	1709584	BMPHWRLVBNBQME-UHFFFAOYSA-N	256.301	3.301	30	40	CGEB	
N#Cc1cccnc1NCc1ccc(OC(F)F)cc1	36398367	MATJSSPRMGSXMV-UHFFFAOYSA-N	275.258	3.167	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc(Cl)cc2)o1	5158618	UFGMNBTUDLNTAC-NTUHNPAUSA-N	265.656	3.287	30	40	CGEB	
Cn1c([C@H](C#N)C(=O)Cc2cccs2)nc2ccccc21	95351473	KWHMTOOYNUOZDQ-GFCCVEGCSA-N	295.367	3.054	30	40	CGEB	
C[C@@H](NC(=O)COC1CCCCC1)c1ccc(C#N)cc1	69530399	IVTNIDFKOLTLPT-CYBMUJFWSA-N	286.375	3.085	30	40	CGEB	
N#CC1(Cc2ccc(F)cc2Br)CC1	306310791	MKTAXRIITPONQS-UHFFFAOYSA-N	254.102	3.434	30	40	CGEB	
Cc1nc2cc(F)ccc2cc1C(=O)NC1(C#N)CCCC1	96995289	XAVRRQCMLGJIDA-UHFFFAOYSA-N	297.333	3.249	30	40	CGEB	
O=[N+]([O-])c1cccc(CO/N=C/C=C/c2ccco2)c1	408595944	XZIVZCRGJDMLJM-JFNDZESESA-N	272.260	3.404	30	40	CGEB	
C=CCOc1cc2oc(C(=O)O)cc2cc1Cl	72219754	FOQOINKTNKMNLY-UHFFFAOYSA-N	252.653	3.349	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3F)O[C@H]2C1	242648765	RGKFCUQAWRLCBN-BBRMVZONSA-N	293.338	3.061	30	40	CGEB	
COc1ccc(C=NN=Cc2ccc(OC)cc2)cc1	254592494	SVAKQZXLNBBOTG-UHFFFAOYSA-N	268.316	3.157	30	40	CGEB	
CC1=C(C)/C(=N\OC(=O)c2cccc(Cl)c2)C=CC1=O	3076504	MYQTZXCIUMJQHG-LGMDPLHJSA-N	289.718	3.328	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1	17022956	MALGARLLWBWYQV-XQRVVYSFSA-N	297.266	3.220	30	40	CGEB	
O=C1Sc2ccccc2/C1=N/Nc1ccccc1[N+](=O)[O-]	18068862	GYBYYEWERAJLMF-SSZFMOIBSA-N	299.311	3.043	30	40	CGEB	
N#Cc1c(NC(=O)C2CCCC2)sc2c1CCC2	92256	CWSFHRJSYYNPJX-UHFFFAOYSA-N	260.362	3.237	30	40	CGEB	
Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1	555422	UOEHPHRHQOHBSA-UHFFFAOYSA-N	289.338	3.460	30	40	CGEB	
N#CCCN(CC1CC1)C(=O)Cc1ccc(Cl)cc1	71185090	MGXWQJOHZCTDBR-UHFFFAOYSA-N	276.767	3.035	30	40	CGEB	
COc1ccccc1/N=C/c1c(O)oc2ccccc2c1=O	13125553	AODXRNZAQOVFRU-VCHYOVAHSA-N	295.294	3.258	30	40	CGEB	
N#Cc1cccnc1NCCc1c[nH]c2ccccc12	19797701	QGFHKFNDWNPGAS-UHFFFAOYSA-N	262.316	3.089	30	40	CGEB	
COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2)cc1	49876804	OEDDQQBCXQOMRR-CQSZACIVSA-N	280.327	3.016	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2cn[nH]c2c1	7986977	AQAZNSLMALVJFD-UHFFFAOYSA-N	279.259	3.086	30	40	CGEB	
C=C(C)Cc1c(C)nc(SCCCC)[nH]c1=O	8767766	YJNJQVBDBSVLGC-UHFFFAOYSA-N	252.383	3.089	30	40	CGEB	
Cc1c(/C=C2\Cc3ccccc3C2=O)cc(C#N)n1C	98053768	DHOBEZOFMPRCAR-RIYZIHGNSA-N	262.312	3.028	30	40	CGEB	
CC(C)[C@@H](CCO)Nc1ccc(C#N)c(C(F)(F)F)c1	76061329	UAATXVDUBWBDHG-CYBMUJFWSA-N	286.297	3.396	30	40	CGEB	
Cc1ccn2cc(CNc3ccccc3C#N)nc2c1	69704392	WQQSQVUZJZNSOU-UHFFFAOYSA-N	262.316	3.127	30	40	CGEB	
Cc1c(/C=C2/SC(O)=N/C2=N\c2ccccc2)cnn1C	80328261	RFTMVVRYLDZYLB-MDWZMJQESA-N	298.371	3.460	30	40	CGEB	
CCCC(=N/N=c1/nc(C)cc(C)[nH]1)c1ccccc1	254414582	LHPNPEPKQHJPRD-UHFFFAOYSA-N	268.364	3.132	30	40	CGEB	
CCCC[C@H](O)C#Cc1ccccc1OC(F)(F)F	95633947	UEEDIAFMCMBASI-LBPRGKRZSA-N	272.266	3.488	30	40	CGEB	
CCCN(CC#Cc1ccc(OC)c(OC)c1)CCC	95631956	GWVBISOAZKDOSG-UHFFFAOYSA-N	275.392	3.177	30	40	CGEB	
COc1ccc(/N=C/c2ccc(O)c(OC)c2)cc1	46482	KDIGZGCAYQKYEH-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
O=S(=O)(O)c1ccc(/N=C/C=C/c2ccccc2)cc1	3033022	WQBXAKYZHWNMLE-JAFAMXRVSA-N	287.340	3.349	30	40	CGEB	
Cc1nnc(C)n1/N=C\c1cccc(Cl)c1Cl	5748762	YITMWSLZSKVSSG-NSIKDUERSA-N	269.135	3.084	30	40	CGEB	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccco1	15108089	UQQARWFPBLGWIE-INIZCTEOSA-N	293.326	3.485	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1nccs1)C2	100261894	GDVQIRCVJXZVOA-IINYFYTJSA-N	262.378	3.464	30	40	CGEB	
CC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C	20218917	CAPDLJNERASCSX-UHFFFAOYSA-N	265.316	3.076	30	40	CGEB	
C=CCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S	1253399	YRHWQGUVHXQONU-UHFFFAOYSA-N	270.361	3.199	30	40	CGEB	
C=CCNC(=O)Cc1coc2ccc3ccccc3c12	6430379	KDUOPVPRDUAWPX-UHFFFAOYSA-N	265.312	3.431	30	40	CGEB	
N#Cc1cccc(COc2ccc(-c3nnco3)cc2)c1	9449548	FUQNLUMJTOHQDL-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
N#Cc1cccc(CN2CCC[C@H]2c2ccc[nH]2)c1	44966201	PGWUUCBDZYGBRL-INIZCTEOSA-N	251.333	3.223	30	40	CGEB	
Oc1ccccc1/C=N\CCC/N=C\c1ccccc1O	100007106	KLDZYURQCUYZBL-BKHHGCLFSA-N	282.343	3.026	30	40	CGEB	
N#Cc1ccsc1NC(=O)/C=C/c1ccccc1F	9447555	XXYOUGFKORIRFW-AATRIKPKSA-N	272.304	3.411	30	40	CGEB	
C/C(=N\n1c(C)cs/c1=N\C(C)C)c1ccccc1	7109659	YOYAMYGUUUSRJG-FGNGAWNESA-N	273.405	3.439	30	40	CGEB	
Cc1nc2cc(/N=C/c3ccccc3O)ccc2n1C	16671338	QYBZVWJBVOORFZ-LICLKQGHSA-N	265.316	3.338	30	40	CGEB	
N#CCCN(CC1CC1)C(=O)c1ccccc1Cl	69873965	OGKRGOWAHJCBFD-UHFFFAOYSA-N	262.740	3.106	30	40	CGEB	
Cc1cccc2nc(CNc3cccc(C#N)c3)cn12	75147350	XJEMOZQZJDFAFW-UHFFFAOYSA-N	262.316	3.127	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(O)c1	408743263	ZSBDNGCSAYTXCQ-GYKGCMEESA-N	293.326	3.133	30	40	CGEB	
Cc1ccc(/N=C\c2cccc(OCC(=O)O)c2)cc1	409215415	YKXLBFSGJSSBIN-YVLHZVERSA-N	269.300	3.209	30	40	CGEB	
Cc1cccc(NC(=O)C(C)(C)c2cccc(C#N)c2)c1O	96481542	PSGMVFRTKKOAON-UHFFFAOYSA-N	294.354	3.489	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1F	5511493	CNULSGMLNLIIDM-UHFFFAOYSA-N	289.237	3.064	30	40	CGEB	
Cc1ccc(C[C@@H](C#N)Sc2nnc(C)s2)cc1	40462461	YRGYUIQWMORGTI-LBPRGKRZSA-N	275.402	3.382	30	40	CGEB	
CC1=NN([C@H](C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	509275	JBXOIBKOZKADTC-CYBMUJFWSA-N	272.308	3.020	30	40	CGEB	
C[C@]12O[C@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12	104068211	ILJDPEMUJYUKMG-CRJFESBUSA-N	284.355	3.045	30	40	CGEB	
Cc1cc2ccccn2c1C(=O)c1ccc(C#N)cc1	3241508	OFKAYRQVWXHVSH-UHFFFAOYSA-N	260.296	3.350	30	40	CGEB	
C=CCSc1nc(=O)c2c3c(sc2[nH]1)CC[C@H](C)C3	2229661	BQOQGZYKKVWNKH-QMMMGPOBSA-N	292.429	3.388	30	40	CGEB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Oc1ccccc1C#N	12909289	NXKHQJIBEWOUGS-HZSPNIEDSA-N	286.375	3.115	30	40	CGEB	
Cc1nnc(SCc2cccc(C#N)c2)c(C#N)c1C	96004628	SRRAQSRDMDHZGR-UHFFFAOYSA-N	280.356	3.129	30	40	CGEB	
Cc1ccc2cc(Cn3cnc(C#N)n3)c(Cl)nc2c1C	14143935	ICNXMNUOCXLMQF-UHFFFAOYSA-N	297.749	3.017	30	40	CGEB	
COc1cccc(C[C@@H]2CCCN2CCCC#N)c1	69420553	ODEZPRGNRYLLML-HNNXBMFYSA-N	258.365	3.006	30	40	CGEB	
C=CCNc1nnc(SCC(=O)C2CCCCC2)s1	8748172	LWVOZOURIIZYPK-UHFFFAOYSA-N	297.449	3.378	30	40	CGEB	
C=CCNC(=O)Nc1c(F)cc(Br)cc1F	98014275	GMZLALUVNUTJCV-UHFFFAOYSA-N	291.095	3.035	30	40	CGEB	
CCc1nn(Cc2cccc3ccccc23)c(N)c1C#N	225848383	AEVGLQNDYZYZDW-UHFFFAOYSA-N	276.343	3.101	30	40	CGEB	
C[C@@H](OC(=O)C(C)(C)C#N)c1ccc(OC(F)F)cc1	96407087	UOWVEVXLEQCDNG-SECBINFHSA-N	283.274	3.442	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631967	OMKHWXFZYVFIQU-CXAGYDPISA-N	276.376	3.243	30	40	CGEB	
CCc1ccc2nc(N3CCCC3)c(C#N)cc2c1	19096829	ASAAKOXGLPFFHV-UHFFFAOYSA-N	251.333	3.269	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2ccc(C)cc2)C1=O	16291499	SBXXZAJTPHTPSH-FMIVXFBMSA-N	259.330	3.217	30	40	CGEB	
Cc1cc(C)cc(OCC(=O)Nc2ccc(C#N)cc2)c1	382301	VLDNXLMHCXWQNV-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2C#N)n1	8197143	OJVRGZNXQOYRDP-UHFFFAOYSA-N	286.316	3.025	30	40	CGEB	
C#CCN1C(=O)/C(=N\c2cccc(C)c2)c2ccccc21	100145135	UUCHRQDUURPGRU-ZPHPHTNESA-N	274.323	3.096	30	40	CGEB	
COc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1O	96257	PDYDBRVMWWGZTP-OQLLNIDSSA-N	272.260	3.060	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1	1096857	RVSIBIYWQSECSG-LICLKQGHSA-N	270.332	3.179	30	40	CGEB	
N#CCc1ccc(N2CCC(=O)[C@@H]3CCCC[C@@H]32)cc1	8643149	UPIMGBKFWKXBNP-CVEARBPZSA-N	268.360	3.091	30	40	CGEB	
C=CCSc1nc2ccccc2c(=O)n1CC(=C)C	1828763	FWIWYICSPFGJSZ-UHFFFAOYSA-N	272.373	3.251	30	40	CGEB	
C[C@H](NC(=O)NCc1ccccc1)c1ccc(C#N)cc1	36390489	VCDOCUVCQUVIIW-ZDUSSCGKSA-N	279.343	3.119	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2cc3ccccc3o2)cn1	14176518	CHRRXSTXNYCLCY-VOTSOKGWSA-N	252.273	3.062	30	40	CGEB	
N#CCSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1	8707140	WYESSEGNXBJMJT-CQSZACIVSA-N	299.399	3.345	30	40	CGEB	
N#CCCN1CCC(c2cc3ccccc3[nH]2)CC1	71841196	KFXJDMGIRVVFDL-UHFFFAOYSA-N	253.349	3.261	30	40	CGEB	
COC1=C/C(=C/C=C/c2ccccc2)C(OC)=CC1=O	31749608	ZDVSZFUPSXRHKO-NHZNEZGNSA-N	268.312	3.270	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1ccccc1C	223705618	DSNVXIHJFUMZOM-UHFFFAOYSA-N	268.316	3.037	30	40	CGEB	
C=CCc1cc(C(=O)N[C@@H](C)C(C)C)ccc1OC	225206720	YLDJQTGBYOLMQN-LBPRGKRZSA-N	261.365	3.198	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1	225867233	DTIPAQKBOXXYIW-STQMWFEESA-N	274.412	3.224	30	40	CGEB	
CC(C)COc1cc(Cl)c(C#N)cc1[N+](=O)[O-]	225726961	SSZRPKQJBDBVJA-UHFFFAOYSA-N	254.673	3.155	30	40	CGEB	
C=C(Br)CCc1ccccc1OC(C)=O	85650705	MLXQEAROKJEYEZ-UHFFFAOYSA-N	269.138	3.453	30	40	CGEB	
O=C(c1cc(F)cc(F)c1)C(F)(F)C(F)(F)F	95916701	UQXADAXXLGQYFN-UHFFFAOYSA-N	260.108	3.345	30	40	CGEB	
CC1=CC(=O)/C(=C(/C)Nc2ccc(F)c(Cl)c2)C(=O)O1	101638283	WKVGICRCFUMESQ-MDWZMJQESA-N	295.697	3.195	30	40	CGEB	
C[C@]1(C(=O)Nc2sccc2C#N)CC1(Cl)Cl	40024651	LJVMOYBMRBPEEO-SECBINFHSA-N	275.160	3.142	30	40	CGEB	
O=C(O)/C(O)=C/C(=O)c1ccc(-c2ccccc2)cc1	100487025	CJRASSAFVIXUOU-GDNBJRDFSA-N	268.268	3.063	30	40	CGEB	
CC(C)c1ccc(/C=C2/C(=O)C3CCN2CC3)cc1	32510005	XZRVIZQVNIJOLC-WJDWOHSUSA-N	255.361	3.446	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2ccccc2Br)cn1	49151421	OBKMTINJGCXXOJ-VOTSOKGWSA-N	291.148	3.079	30	40	CGEB	
CCCCc1nnc(S)n1/N=C/c1sccc1C	6072958	FDMCKDOSQRKZSP-MDWZMJQESA-N	280.422	3.162	30	40	CGEB	
Cc1cccc(C)c1NC(=S)N/N=C/c1cccnc1	6288086	BAOOCFCVLFRUPS-LICLKQGHSA-N	284.388	3.019	30	40	CGEB	
COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1O	5329707	TYOCNLZVVGVFCB-WOJGMQOQSA-N	293.326	3.395	30	40	CGEB	
C=CCN(CC=C)C(=O)c1ccc2sc(C)nc2c1	408977744	JVKSZDFMLNHXAU-UHFFFAOYSA-N	272.373	3.419	30	40	CGEB	
CC(C)OCC[C@@H]1CCCCN1c1ccc(C#N)cn1	88736647	IQARDBYURFJUAN-HNNXBMFYSA-N	273.380	3.127	30	40	CGEB	
N#CCSc1ccc2c(c1)CCC(=O)N2CC1CCC1	218818012	WGXBSERNCMBPSZ-UHFFFAOYSA-N	286.400	3.382	30	40	CGEB	
COc1ccc(/C=C2/Oc3ccccc3C2=O)cc1	39959504	WPHKUMCSOVGQCK-XNTDXEJSSA-N	252.269	3.311	30	40	CGEB	
C[C@H](COCC(F)(F)F)Nc1ccc(C#N)cc1F	263775556	XMTHIJRIAKVCBV-MRVPVSSYSA-N	276.233	3.077	30	40	CGEB	
N#Cc1c(Cl)nsc1N1CCCCCCC1	51155438	JTLGETQQTNAZBN-UHFFFAOYSA-N	255.774	3.439	30	40	CGEB	
Cc1ccc(/C=N/N2CCN(c3ccc(C)cc3)CC2)cc1	136755	QJTCQSKASBGRBR-HMMYKYKNSA-N	293.414	3.460	30	40	CGEB	
C#CCNc1ccccc1/N=C/c1ccc(O)cc1	5725067	GWTQTXRTLVSEDE-LDADJPATSA-N	250.301	3.188	30	40	CGEB	
CCOc1cc(CC#N)cc(Cl)c1OC(F)F	40549354	JNMJDDYCXWLULN-UHFFFAOYSA-N	261.655	3.406	30	40	CGEB	in-vitro
CC1=CC(=O)/C(=C\Nc2cccc(C(F)(F)F)c2)C(=O)O1	102493834	NQPNMZUQVJHQAR-YRNVUSSQSA-N	297.232	3.031	30	40	CGEB	
C=CC[C@]12C[C@H](C)OC1=Nc1ccccc1NC2=O	1609114	SYRXCXSDXGBKQR-ZUZCIYMTSA-N	256.305	3.040	30	40	CGEB	
C=C(Cl)CN(C)Cc1csc([C@@H](C)OC)n1	84667568	BUPFZRWXVKBYFC-SECBINFHSA-N	260.790	3.035	30	40	CGEB	
CC1=CC(=O)/C(=C\Nc2ccccc2C(F)(F)F)C(=O)O1	103147140	FMTYQJBBDIGLNU-VQHVLOKHSA-N	297.232	3.031	30	40	CGEB	
CCCN(CC#N)C(=O)c1ccc(F)c(C(F)(F)F)c1	45092368	FUZBGXJVGYPFBD-UHFFFAOYSA-N	288.244	3.220	30	40	CGEB	
Cc1nc(NC(=O)c2ccc(F)cc2C#N)ccc1Cl	10119515	UFIYPNMRDUCTPO-UHFFFAOYSA-N	289.697	3.307	30	40	CGEB	
C=C(C)CN(CC)C(=O)COc1ccc(F)cc1Cl	39995067	OQJHAONDFDJYGV-UHFFFAOYSA-N	285.746	3.283	30	40	CGEB	
Cc1ccsc1/C=N/c1ccc(N)c([N+](=O)[O-])c1	4621222	LRERYICNKDIZIY-VGOFMYFVSA-N	261.306	3.298	30	40	CGEB	
N#CCc1ccc(Nc2nc3sccn3c2[N+](=O)[O-])cc1	8338227	DSCNUOLXPJZYFW-UHFFFAOYSA-N	299.315	3.114	30	40	CGEB	
CC(C)OCC[C@H]1CCCCN1c1ccc(C#N)cn1	88736648	IQARDBYURFJUAN-OAHLLOKOSA-N	273.380	3.127	30	40	CGEB	
CCOc1ccccc1/N=C\c1cccc([N+](=O)[O-])c1O	409104298	HIUFYGMHIUJKAY-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
CCN(CC)C(=S)S[C@H]1CCCC/C1=N\O	5452960	DLMYACQKSINBMS-LZAIMSLLSA-N	260.428	3.119	30	40	CGEB	
CC(C)(C)OC(=O)NCC[C@H]1CC[C@H](CC=O)CC1	575448719	QPEFPHCYVMZTGA-JOCQHMNTSA-N	269.385	3.297	30	40	CGEB	
N#Cc1cc(C(=O)C(F)(F)C(F)(F)F)ccc1F	575242905	BCQWMTIMNYCGSN-UHFFFAOYSA-N	267.128	3.078	30	40	CGEB	
C=C1CCC(NC(=O)c2nccc3ccccc23)CC1	618255938	ASVMRSSRCUIOJJ-UHFFFAOYSA-N	266.344	3.463	30	40	CGEB	
N#Cc1nc(-c2ccco2)oc1NCc1ccccc1	352184	XANRHXRENQUCFM-UHFFFAOYSA-N	265.272	3.418	30	40	CGEB	
C#CC1(O[C@@H](O)C(Cl)(Cl)Cl)CCCCC1	2033992	CZFFEFPXWZOXPV-MRVPVSSYSA-N	271.571	3.028	30	40	CGEB	
N#Cc1c(NC(=O)c2cccs2)sc2c1CCC2	6222061	SVRYVTDYUMFXCF-UHFFFAOYSA-N	274.370	3.422	30	40	CGEB	
N#Cc1ccc(N(Cc2ccccn2)C2CC2)c([N+](=O)[O-])c1	71904066	JKIFFFPZYKHWTR-UHFFFAOYSA-N	294.314	3.030	30	40	CGEB	
N#Cc1ccc(OCCSc2ccccc2C(=O)O)cc1	8848135	QDCFHDZHMATWQC-UHFFFAOYSA-N	299.351	3.428	30	40	CGEB	
Cn1ccc2c(C(=O)[C@H](C#N)c3ccccn3)cccc21	98013021	GIFFPLLDFZQYJZ-CQSZACIVSA-N	275.311	3.063	30	40	CGEB	
CCSC1=N/C(=C/c2ccc(OC)cc2)C(=O)S1	4718051	YOWJOZMIOPWLHF-DHZHZOJOSA-N	279.386	3.419	30	40	CGEB	
N#CCCCOc1cc(F)cc(Br)c1	84192574	GVMHTZKJMRXGNZ-UHFFFAOYSA-N	258.090	3.271	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3c(F)cccc32)c(C)c1	223759619	ADIBLEOSPFFRLS-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	22065380	QGQUHXSBTSDAML-GTYQWKCWSA-N	298.426	3.493	30	40	CGEB	in-vitro
C[C@H]1S/C(=N\N=C2CCC(C(C)(C)C)CC2)NC1=O	5559672	YJLMSRYZGDQCKW-YHMJZVADSA-N	281.425	3.186	30	40	CGEB	
[O-]/[N+](=C\c1cc(Br)ccc1O)c1ccccc1	78401	UZTVOESGWFDCLL-DHDCSXOGSA-N	292.132	3.416	30	40	CGEB	
N#C[C@H](COC(=O)c1cccc2cc[nH]c12)Cc1ccco1	76912386	QIHBBRBORGEPRJ-GFCCVEGCSA-N	294.310	3.300	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S	3030855	UTXKUGAKVORNIH-FLIBITNWSA-N	279.361	3.213	30	40	CGEB	
C=CCOc1ccc(C(=S)N2CCCCC2)cc1OC	6170138	WCDALEAWYCNPAB-UHFFFAOYSA-N	291.416	3.421	30	40	CGEB	
C#CCOc1ccccc1CNc1ccc(OC)cc1	7275710	NYGRWSYXDOZDKC-UHFFFAOYSA-N	267.328	3.319	30	40	CGEB	
CN1c2ccccc2S[C@H]2C=CC(CC#N)=C[C@H]21	101242698	RXLZEGACZFRYEI-HIFRSBDPSA-N	254.358	3.376	30	40	CGEB	
C[C@@H](c1nc(C(C)(C)C)no1)N(C)Cc1cccc(C#N)c1	26331383	IAYDHUYJYNLEAG-LBPRGKRZSA-N	298.390	3.432	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)cc1	5289604	ROKNZPCBVFSNMB-LFIBNONCSA-N	285.303	3.440	30	40	CGEB	
N#Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1	16129061	YJWYHWQAMQILGE-UHFFFAOYSA-N	298.776	3.074	30	40	CGEB	
O=C(Cn1cc(/C=N/O)c2ccccc21)Nc1ccccc1	18093717	LFCFBKOPNVSAMW-VCHYOVAHSA-N	293.326	3.088	30	40	CGEB	
CN(c1ccccc1)C1CCN(C[C@H](C#N)CCC#N)CC1	96455312	AHAJTAJYOFZMTC-INIZCTEOSA-N	296.418	3.031	30	40	CGEB	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/N	163045	SABNVIQGDYYDKG-PJQLUOCWSA-N	270.119	3.249	30	40	CGEB	
O=C1/C(=C\c2ccc(O)c(O)c2)Sc2ccccc21	16524256	WZFCZVJGQHEBMO-RIYZIHGNSA-N	270.309	3.427	30	40	CGEB	
COc1ccc(/C=N/c2nnc(C(F)(F)F)s2)cc1	5513493	GCSHDFJSHZMFRR-GIDUJCDVSA-N	287.266	3.316	30	40	CGEB	
N#CCn1cccc1-c1nc(-c2cccc(Cl)c2)no1	1565520016	BGCLOOOCOKHIKU-UHFFFAOYSA-N	284.706	3.382	30	40	CGEB	
CCN(C[C@H](C)C#N)C(=O)c1ccc(F)cc1Cl	42296369	HRPLLKKDOHYOSD-SECBINFHSA-N	268.719	3.101	30	40	CGEB	
N#Cc1cccc(C(=O)Oc2cccc(Cl)c2)c1	6212253	SZLLJMILKYGWJZ-UHFFFAOYSA-N	257.676	3.431	30	40	CGEB	
N#Cc1cccnc1NCCOc1ccc(Cl)cc1	24527370	IMPYJKACYGMJID-UHFFFAOYSA-N	273.723	3.098	30	40	CGEB	
N#Cc1c(=O)c2ccccc2n2c1ccc1ccccc12	1274066	HEIPMSJGWKSKSO-UHFFFAOYSA-N	270.291	3.478	30	40	CGEB	
C=C(C)COC(=O)c1cc2sc(N(C)C)nc2s1	62279315	ZQXBQMPXYFQJRR-UHFFFAOYSA-N	282.390	3.157	30	40	CGEB	
CC[C@@H]1S/C(=N\c2ccc(Br)cc2)NC1=O	6870807	HPSHQKXHRSEHCD-VIFPVBQESA-N	299.193	3.078	30	40	CGEB	
N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc1	7885932	WDELPEBMVKTEPG-KRWDZBQOSA-N	289.338	3.287	30	40	CGEB	
C=CCOC(=O)c1ccc2oc(-c3ccncc3)nc2c1	73634103	ORYLIEIHZMKYSN-UHFFFAOYSA-N	280.283	3.233	30	40	CGEB	
C#CCOC(=O)c1ccc(-c2nc3ccccc3o2)cc1	73633980	KKFLBXUDNMQVMQ-UHFFFAOYSA-N	277.279	3.285	30	40	CGEB	
CCn1nc(C)c(/C=C2\Cc3c(F)cccc3C2=O)c1C	96403744	GQTWYNIJJQABPF-XYOKQWHBSA-N	284.334	3.481	30	40	CGEB	
O=C1/C(=C\c2cccnc2)CCOc2ccc(F)cc21	48557681	BQYACGVMYSTCTH-WQLSENKSSA-N	269.275	3.270	30	40	CGEB	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)COS(=O)(=O)c1ccccc1	95611746	FBAIKXSLFQAMNB-VXHSPMDJSA-N	292.400	3.074	30	40	CGEB	
C=CCOCCC(F)(C(F)(F)F)C(F)(F)F	221921229	DKHPUZFYUNGUAK-UHFFFAOYSA-N	254.145	3.412	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1cccc(O)c1	8322406	PTCUSSCTSQTZEN-MDZDMXLPSA-N	254.285	3.297	30	40	CGEB	
C=CCCC(=O)N1CCC[C@@H](Oc2ccncc2Cl)C1	575604610	ALRUEDCSWYQIFR-GFCCVEGCSA-N	294.782	3.071	30	40	CGEB	
C1CCCCCC(=NNc2nnn[nH]2)CCCCC1	13583598	MMEMZZTXJSJWHS-UHFFFAOYSA-N	264.377	3.272	30	40	CGEB	
C#CCNC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1Cl	32779660	TVFLZXXZBTTZKE-VIFPVBQESA-N	285.174	3.329	30	40	CGEB	
N#Cc1c(NC(=O)[C@H]2CCCO2)sc2c1CCCCC2	87540	RQVDZGHFHUOFIU-GFCCVEGCSA-N	290.388	3.006	30	40	CGEB	
CC(C)[C@@H](C)N(C(=O)NCc1cccc(C#N)c1)C1CC1	86364095	VKJGWZKLUCKIEJ-CYBMUJFWSA-N	285.391	3.277	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C(N)=O)cc2)cc1C	44843983	PJNVGQIVLUGJSM-MDZDMXLPSA-N	294.354	3.211	30	40	CGEB	
Cc1nc(SCCC#N)c2c3c(sc2n1)CCC3	12750920	ZDFCKJRYMWBUIU-UHFFFAOYSA-N	275.402	3.494	30	40	CGEB	
C/C(=N/O)c1ccc2c3c(ccc([N+](=O)[O-])c13)CC2	104133068	BBRAMIJYBZOKNJ-NVNXTCNLSA-N	256.261	3.045	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C(=N/Nc1ccccc1)C2=O	100363468	OMFNIVCANVSVRU-FAMQYEGOSA-N	284.359	3.049	30	40	CGEB	
N#C[C@@H](C(=O)Cc1cccs1)c1nc2ccccc2o1	49005401	LBQUCIIPUWRZCN-NSHDSACASA-N	282.324	3.308	30	40	CGEB	
COc1cc(/C=C/C(=O)c2cnn(C)c2)ccc1SC	49487640	AEJFOQIQPOFNJY-GQCTYLIASA-N	288.372	3.047	30	40	CGEB	
COc1ccc(/C=C/c2ccnc(SCC#N)n2)cc1	5249135	RGMHBPKXMIESIM-GORDUTHDSA-N	283.356	3.271	30	40	CGEB	
CC1(C)CC(=O)C/C(=N/NC(=S)Nc2ccccc2)C1	16577612	HGOMMLQNXYMRPM-ATVHPVEESA-N	289.404	3.108	30	40	CGEB	
CCc1cccc2c(/C=N/n3c(S)nnc3CC)c[nH]c12	8183021	WUNYJXYSEFLXGI-RQZCQDPDSA-N	299.403	3.055	30	40	CGEB	
N#Cc1ccc(C(=O)NCC2(c3cccs3)CC2)cc1	22680200	VDFQAIKRNFDLPW-UHFFFAOYSA-N	282.368	3.081	30	40	CGEB	
COc1cccc(F)c1[C@@H](C)Nc1ccc(C#N)cn1	78421005	SIQJUKXSGAUFTE-SNVBAGLBSA-N	271.295	3.274	30	40	CGEB	
CCCc1nc(SCc2ccc(C)cc2)nc(N)c1C#N	225892047	XYZPTOOVRNTDNY-UHFFFAOYSA-N	298.415	3.484	30	40	CGEB	
COc1cc(C)c([S@@](=O)CCC(C)(C)C#N)cc1OC	195567932	VZUGMLWJECXNPI-FQEVSTJZSA-N	295.404	3.060	30	40	CGEB	
Cc1cc(-c2ccc(C(=O)NO)o2)ccc1Br	226290251	NCILHXFUJRWYGL-UHFFFAOYSA-N	296.120	3.137	30	40	CGEB	
CCC1=CCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	245240358	PLCQRJYAZBQAGY-UHFFFAOYSA-N	290.279	3.401	30	40	CGEB	
N#Cc1c(N)cccc1SC(F)(F)C(F)(F)F	36533722	JGAFJAONZGYXNZ-UHFFFAOYSA-N	268.210	3.388	30	40	CGEB	
CC1=C/C(=N\NC(=S)Nc2ccc(F)cc2)CC1	7012941	AZVSVUYYATZMMW-VBKFSLOCSA-N	263.341	3.208	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@@H]23)cc1	4395271	ZUNFVGFZOHJFDE-LOWPNFGMSA-N	299.462	3.436	30	40	CGEB	
CCOC(=O)/C(C)=C/[C@H]1C(C)=CC(=O)CC1(C)C	1737225	UZGNZLLJDNCQTR-YKWSONSWSA-N	250.338	3.057	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(N(C)C)c1	620317793	YDYXTPCFOGVIHR-IYBDPMFKSA-N	270.376	3.076	30	40	CGEB	
COc1ccc(CCC(=O)Oc2ccc(C#N)cc2)cc1	6211858	OTKZSBWUQWXPMQ-UHFFFAOYSA-N	281.311	3.105	30	40	CGEB	
COc1cc(/C=N/c2cc([N+](=O)[O-])ccc2C)ccc1O	65642	XPPBMIZYVPYWRF-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
O/N=C(\c1ccccc1)c1nccn1-c1ccccc1	32004944	AVRTVXCQEPODGG-OBGWFSINSA-N	263.300	3.099	30	40	CGEB	
C[C@@H](Nc1cccc(F)c1C#N)c1ccc2[nH]c(=O)[nH]c2c1	77658368	ACJQFJCVGBDEQW-SECBINFHSA-N	296.305	3.040	30	40	CGEB	
CCOc1cccc(/C=N/NCc2ccccc2OC)c1	20762578	IHJYGGZNFWSMCH-LDADJPATSA-N	284.359	3.218	30	40	CGEB	
CC1=CC(=O)C(Cl)=C(C)/C1=N/C(=O)c1ccccc1	101028454	PSLBBLBADJWUHY-SAPNQHFASA-N	273.719	3.310	30	40	CGEB	
COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C	4769767	LZDISYLRJVMMAG-MDZDMXLPSA-N	283.327	3.314	30	40	CGEB	aggregator
CCC[C@H](C)CC(=O)[C@H](C#N)c1nc2nccc(C)c2[nH]1	72296118	RBPKNIZGXCZWBT-JQWIXIFHSA-N	284.363	3.269	30	40	CGEB	
O=C(/C=C/c1cccs1)c1ccc(-n2cncn2)cc1	8446777	FOJSGQNGMXEBBM-BQYQJAHWSA-N	281.340	3.225	30	40	CGEB	
CCOc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1	18189306	HLBJJVAXZJXIOJ-YDDPGSGASA-N	297.354	3.344	30	40	CGEB	
CC#CCCNC(=O)Nc1cccc(Cl)c1C	95466997	ZJTWYQUEKZXJOY-UHFFFAOYSA-N	250.729	3.183	30	40	CGEB	
C=CCNC(=O)c1sc(N(C)c2ccccc2)nc1C	22237616	JBFXPWPMIHAEJS-UHFFFAOYSA-N	287.388	3.135	30	40	CGEB	
COc1cc2c(cc1OC)C(=O)/C(=C\c1ccco1)C2	85879414	MABJYIKLHGSPFL-XFFZJAGNSA-N	270.284	3.119	30	40	CGEB	biogenic
CC1(C)OB(c2cc(-c3ccc(F)cc3)co2)OC1(C)C	198094127	TZPVOIPGHVCTHO-UHFFFAOYSA-N	288.127	3.385	30	40	CGEB	
C/C(=N/O)[C@@H]1C[C@@H]1c1ccc(Br)cc1	575424340	ZHUWGGKUMBVZOK-JHQQAASPSA-N	254.127	3.403	30	40	CGEB	
CC[C@@H](C)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1	211231236	OEXGUDPRGUZEQZ-GFCCVEGCSA-N	276.185	3.163	30	40	CGEB	
CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1	5290984	ZUKXWEYLIMTBIE-LFIBNONCSA-N	295.294	3.450	30	40	CGEB	
CC(C)NC(=S)N/N=C1/C[C@H](C)CC(C)(C)C1	8687196	KCHQMTSFMVBVGD-NVRAKJRWSA-N	255.431	3.061	30	40	CGEB	
C#Cc1cccc(NC(=O)[C@H](C)SC(F)(F)F)c1	30701589	KSIBBGUZLDROPS-QMMMGPOBSA-N	273.279	3.248	30	40	CGEB	
N#C[C@H](C(=O)CCc1ccccc1F)c1ccccn1	41493406	BBLBHHPAYLEYBL-ZDUSSCGKSA-N	268.291	3.030	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	2290769	SLARZQHNLGEXOZ-JJRVBVJISA-N	280.432	3.007	30	40	CGEB	
COCCN(Cc1ccccc1)Cc1ccc(C#N)cc1	42977185	JNQWQSLSUOEGDM-UHFFFAOYSA-N	280.371	3.207	30	40	CGEB	
Cc1ccccc1CC(=O)N(C)Cc1cccc(C#N)c1	45244338	NQACBECCTBKXLP-UHFFFAOYSA-N	278.355	3.068	30	40	CGEB	
Cc1nnc(S[C@@H]2CCCCCC/C2=N/O)s1	100965030	UKSOVCKEDBZINA-AHEVQNHNSA-N	271.411	3.492	30	40	CGEB	
C=CCSc1nnc2c(n1)[nH]c1ccc(C)cc12	2472690	YLASIVSPQFBQLI-UHFFFAOYSA-N	256.334	3.093	30	40	CGEB	
CCOc1ccc(C(=O)/C=C(\O)c2ccncc2)cc1	103713021	GQFLDVUXJCWXEV-WJDWOHSUSA-N	269.300	3.262	30	40	CGEB	
CN/C(S)=N/N=C\c1c(Cl)ccc(Cl)c1Cl	4749709	IFFJQTOGVCOLBL-CPSFFCFKSA-N	296.610	3.486	30	40	CGEB	
C[C@H](c1cccs1)[S@](=O)CCC(C)(C)C#N	195567953	LNUNKNWPFQITPZ-QLJPJBMISA-N	255.408	3.498	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1cc(C#N)ccc1Cl	97096180	KAXMWLWDFVJDOG-JTQLQIEISA-N	276.727	3.025	30	40	CGEB	
C/C=C/C=C(C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4273534	CIFDLZVRCXDCNO-DNNDQDHDSA-N	290.279	3.423	30	40	CGEB	
CCOc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c(O)c1	18129701	NVLYTLOZXPIQPT-MHWRWJLKSA-N	286.287	3.450	30	40	CGEB	
CC[C@H](C)Nc1nc2c(cc1C#N)COC(C)(C)C2	19932573	PESKKGFOKIANCH-JTQLQIEISA-N	259.353	3.015	30	40	CGEB	
CCc1cc2c(N/N=C/c3ccco3)ncnc2s1	5477216	GXHPRXJGJQFBRI-FRKPEAEDSA-N	272.333	3.293	30	40	CGEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC)C1=O	5552282	RUHUIMSEEYJYIQ-RAXLEYEMSA-N	289.356	3.308	30	40	CGEB	
N#Cc1ncccc1N1[C@H]2CC[C@H]1CC(=CC1CC1)C2	1775976688	OSBAELHMLBJRCN-GJZGRUSLSA-N	265.360	3.421	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1	25242974	VVHAKMIKKOZNHQ-SFHVURJKSA-N	290.366	3.406	30	40	CGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C)CC1	12987451	FOAWADQZYINWMC-UHFFFAOYSA-N	297.358	3.123	30	40	CGEB	
OC1=N/C(=N\N=C\c2ccco2)S[C@@H]1c1ccccc1	4482690	AJSTWFHGCRTEHS-KMHUVPDISA-N	285.328	3.414	30	40	CGEB	
Cc1ccc(CN/C=C/C(=O)c2ccccc2)cc1	4663942	WEFAVVQPOFDPKL-VAWYXSNFSA-N	251.329	3.481	30	40	CGEB	
C(=N/Nc1nc2ccccc2o1)\c1ccc2c(c1)OCO2	4746676	NCEMMKXDKRMVFV-LZYBPNLTSA-N	281.271	3.003	30	40	CGEB	
CCOc1cc(/C=N/c2c(C)nn(CC)c2C)ccc1O	408978137	YHVGFCGXUSEPEB-LICLKQGHSA-N	287.363	3.375	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)NCc1ccccc1	409366245	ZMJFTJMGZJOVMO-ZRDIBKRKSA-N	255.317	3.464	30	40	CGEB	
Cc1c(Cl)ccc(B2OC(C)(C)C(C)(C)O2)c1F	215917111	LCVUPIZJSZKXFV-UHFFFAOYSA-N	270.540	3.087	30	40	CGEB	
C#CCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1	73635277	FTTAMZHBQQFLME-UHFFFAOYSA-N	294.335	3.148	30	40	CGEB	
CCCCC[C@H](O)C#Cc1cc(F)ccc1OC	95633651	NEQRHNPVFBHLSY-AWEZNQCLSA-N	250.313	3.127	30	40	CGEB	
C#Cc1cccc(NC(=O)N2CCC[C@H](CC)C2)c1	43981771	JGKBDNRYJBDXNK-AWEZNQCLSA-N	256.349	3.322	30	40	CGEB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)C1CC1	1012008	KFPFZDPTOOPYPB-ZHACJKMWSA-N	266.344	3.481	30	40	CGEB	
C[C@H]1Cc2cc(C(=O)/C=C/c3ccoc3)ccc2O1	4314493	XOXHFTRNLSWEPZ-FWEMWIAWSA-N	254.285	3.499	30	40	CGEB	
CCc1ccc2c(c1)/C(=N/Nc1cccc(C)c1)C(=O)N2	8446007	WDFYMGPEEZYYIR-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
N#Cc1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1	12985191	ZYSIRSANODHLQS-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
Nc1ccc2c(c1)/C(=N\O)c1cc(Br)ccc1-2	17420371	PDRMRMMRZDAZMH-SSZFMOIBSA-N	289.132	3.238	30	40	CGEB	
COc1ccccc1C=C1C(=O)c2ccccc2C1=O	75999	XYQUPNMBDLPIPY-UHFFFAOYSA-N	264.280	3.158	30	40	CGEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1F	24039061	LWKDNTXOUILPRM-SNVBAGLBSA-N	286.281	3.327	30	40	CGEB	
Cc1cc2c(cc1C)NC(=C1C(=O)c3ccccc3C1=O)N2	100937257	CJGPOEOXGJKYKT-UHFFFAOYSA-N	290.322	3.432	30	40	CGEB	
N#CCN(C(=O)CCc1ccc2ccccc2c1)C1CC1	58299346	CJPYCXBBQBBPKW-UHFFFAOYSA-N	278.355	3.287	30	40	CGEB	
COC(=O)CNc1cc(-c2ccc(C#N)s2)ccc1C	49066572	HXXLLWZWXRGRQK-UHFFFAOYSA-N	286.356	3.180	30	40	CGEB	
CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@@H]3C#N	14987762	SFLUDBHDSVXCFC-LLVKDONJSA-N	268.316	3.288	30	40	CGEB	
Cc1nnc(SCc2ccccc2C#N)n1C1CC1	7533619	FJIHJYPYZOYGSI-UHFFFAOYSA-N	270.361	3.085	30	40	CGEB	
C[C@@H](NC(=O)C1(C#N)CCC1)c1cc2ccccc2o1	71914334	QKYGUUKMUGGCPL-LLVKDONJSA-N	268.316	3.304	30	40	CGEB	
N#Cc1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1	32865906	MOAAZLUTXMYYCV-UHFFFAOYSA-N	290.366	3.410	30	40	CGEB	
CCSCC[C@@H](C)NC(=O)C1(C#N)CCCCC1	76068434	OVGMIGLWBBKMBP-GFCCVEGCSA-N	268.426	3.108	30	40	CGEB	
N#Cc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	513754	GQBKFVMCWSSHMW-CMDGGOBGSA-N	293.282	3.118	30	40	CGEB	
Cc1ccc(C#N)c(SC(=O)C2CCCCC2)n1	16291409	ZQWRCTRPBWUGCJ-UHFFFAOYSA-N	260.362	3.461	30	40	CGEB	
C[C@@H]1CCCc2c1nc(N)c(C#N)c2-c1ccco1	19095849	PZPAMYIEFBQLAE-SECBINFHSA-N	253.305	3.235	30	40	CGEB	
N#Cc1cccc(N2CCC(C#N)(c3ccccc3)CC2)n1	2086865314	IYLLSKLSWKELTA-UHFFFAOYSA-N	288.354	3.015	30	40	CGEB	
COc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1	12420336	YEIBAMIHMSMHOB-UHFFFAOYSA-N	286.718	3.422	30	40	CGEB	
N#CCc1ccc(N2CCC(=O)[C@H]3CCCC[C@H]32)cc1	8643146	UPIMGBKFWKXBNP-JKSUJKDBSA-N	268.360	3.091	30	40	CGEB	
C=CCNC1=NC=N[C@H]2SC=C(c3ccc(C)cc3)[C@H]12	57369719	FAYUDHDBTHDCNQ-ZBFHGGJFSA-N	283.400	3.241	30	40	CGEB	
C=CC[C@H](C)[C@H](C)NC[C@](C)(O)c1cccs1	95968297	OWEFURCJAVJOBZ-OBJOEFQTSA-N	253.411	3.146	30	40	CGEB	
CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccco1	4785515	QEPBLEHAIHRYMK-GPILYODUSA-N	298.433	3.057	30	40	CGEB	
Cc1cccc[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2	5711494	RMPYLUYXSXMMPD-UHFFFAOYSA-N	270.396	3.068	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)CNc1cccc2ccccc12	9157611	HNSIJAFOVNYJNK-SFHVURJKSA-N	295.386	3.306	30	40	CGEB	
CC(C)Cn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1	225867289	GBDNKYKWIQKBRL-STQMWFEESA-N	274.412	3.080	30	40	CGEB	
CNC(=O)c1ccc(NCc2ccccc2C#N)cc1Cl	55892655	MYGAJLMLFDHRNK-UHFFFAOYSA-N	299.761	3.183	30	40	CGEB	
O=C(O/N=C/c1ccccc1F)c1ccnc(Cl)c1	165225	RONIYFYENCOIKK-CAOOACKPSA-N	278.670	3.065	30	40	CGEB	
S=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccccc1	1241184	DFCISOWMWAKUDC-WJDWOHSUSA-N	280.356	3.490	30	40	CGEB	
CN(C)c1ccc(/N=C(\C#N)C(=O)c2ccccc2)cc1	16972711	AILCHXHZZVNFEG-KNTRCKAVSA-N	277.327	3.232	30	40	CGEB	
COc1cc(C(=O)/C=C/c2cnn(C)c2)ccc1SC	50234551	JTXLMEKCDDHFKZ-GQCTYLIASA-N	288.372	3.047	30	40	CGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2ccc(C)cc2C)N=C1C	100845019	SEGFKNYSHBROBF-CAPFRKAQSA-N	299.374	3.383	30	40	CGEB	
CCCCCCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1	1734138	VMAFQDPWLPJZGJ-ZBFHGGJFSA-N	262.349	3.424	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/N=C/c2ccccc2)c1	2810058	YMRXKECRZRJHML-RWPWKDLBSA-N	253.261	3.048	30	40	CGEB	
N#Cc1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1	8986854	SOQMBPBFBRIUED-JXMROGBWSA-N	273.295	3.082	30	40	CGEB	
CCCCC[C@@H]1/C(=N/OC(C)=O)CC[C@@H]1CC(=O)OC	12653231	UOKKDVAEKABFRY-KEIDQJNISA-N	283.368	3.075	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Nc1ccc2c3c(cccc13)CC2	28800280	DARNEUDBXWSWEN-GFCCVEGCSA-N	280.371	3.041	30	40	CGEB	
COc1ccc(/N=C(/C)C2C(=O)c3ccccc3C2=O)cc1	103048326	VYZZPCGEFWRJMT-ODLFYWEKSA-N	293.322	3.483	30	40	CGEB	
C[C@@H](C#N)Oc1ccc(C(=O)c2ccccc2)cc1	7004178	ITQGKXLDDBZPQR-LBPRGKRZSA-N	251.285	3.208	30	40	CGEB	
N#Cc1ccc(N2CCC(n3ccnc3)CC2)cc1Cl	71899520	INJCYQYBXPFADO-UHFFFAOYSA-N	286.766	3.250	30	40	CGEB	
C/N=C(/NCCCCSC)N[C@H](C)c1ccccc1	88989090	FPMBGKYEOJIODL-CYBMUJFWSA-N	279.453	3.056	30	40	CGEB	
C/C(=C\c1ccc(F)cc1)C(=O)N(C)C1(C#N)CCC1	89262214	WKAXKGMNTOGCFD-ZRDIBKRKSA-N	272.323	3.134	30	40	CGEB	
COc1ccc(/C=N/OCc2ccccc2C#N)cc1C	408596417	YYSULADUKQGIAI-YBFXNURJSA-N	280.327	3.426	30	40	CGEB	
Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1C	408782951	LKYGVMYXPJMTHK-PXNMLYILSA-N	256.305	3.121	30	40	CGEB	
CC(=O)[C@](C#N)(CC(=O)c1ccccc1)c1ccccc1	3844665	WWIOXPLCYMZSCX-GOSISDBHSA-N	277.323	3.310	30	40	CGEB	biogenic
COc1ccc(Cl)cc1C#Cc1cccc(N)c1	37547770	OYNWQMODGHMAES-UHFFFAOYSA-N	257.720	3.331	30	40	CGEB	
CN(C)/C=C(/C(=O)c1ccccc1)c1ccccc1	31318762	BOCHZOAPGOOZEX-DTQAZKPQSA-N	251.329	3.472	30	40	CGEB	
C#Cc1cccc(N[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)c1	30006193	SBYHBSGZPXTDTA-GJZGRUSLSA-N	292.382	3.346	30	40	CGEB	
Fc1cc(F)c([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1F	95096121	UHEHNPACSPNMFB-RRAGMBSWSA-N	286.171	3.123	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(F)cc3)O[C@@H]2C1	252492406	MLBIHVKLQZTOPT-CZUORRHYSA-N	293.338	3.061	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2nc(C)cs2)cc1	12200762	LDHYRMGOPTZHBZ-XNTDXEJSSA-N	261.350	3.296	30	40	CGEB	
CN/C(=N/c1cccnc1)c1cccc(C(F)(F)F)c1	13143408	SNYDNMJCUTVTPY-UHFFFAOYSA-N	279.265	3.398	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\[C@@H]2C=CCCC2)c([N+](=O)[O-])c1	5340179	HAAOMGAVNYUSGJ-AHEVQNHNSA-N	290.279	3.257	30	40	CGEB	
COCCCNc1cc(C)c(C#N)c2nc3ccccc3n12	5587670	PIOPUUDWORYRLZ-UHFFFAOYSA-N	294.358	3.116	30	40	CGEB	
CC1CCC(NC(=O)/C=C/c2cccc(C#N)c2)CC1	33152944	FTHVISMXRNZSPZ-JXMROGBWSA-N	268.360	3.266	30	40	CGEB	
CO[C@H]1C=C(C)C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340784	IJAYSYATJRPHJQ-CABCVRRESA-N	297.314	3.077	30	40	CGEB	
Cc1cccc(N/C=C2\C(=O)Oc3ccccc3C2=O)c1C	100848996	RTDPNTBEEKIVRC-UVTDQMKNSA-N	293.322	3.401	30	40	CGEB	
CC(=O)c1sc(N/N=C\c2cccs2)nc1C	4482803	MBQNDLGOJYOAIE-SDQBBNPISA-N	265.363	3.162	30	40	CGEB	
CCCSc1nnc(N/N=C(\C)c2ccc(F)cc2)[nH]1	20608324	HNZLRSQYSXNNFT-CXUHLZMHSA-N	293.371	3.282	30	40	CGEB	
C=CCNC(=O)c1ccc(OC)c(COc2ccccc2)c1	224083199	OYVXVHNPDWGRHQ-UHFFFAOYSA-N	297.354	3.190	30	40	CGEB	
CCC/C(Cl)=N\OC(=O)Nc1ccc(C#N)cc1	97962896	XIFLOBOLYIZBKW-LFIBNONCSA-N	265.700	3.459	30	40	CGEB	
CC(=O)c1c(N=[N+]=[N-])c2cccc3c2n(c1=O)CCC3	16958872	KVBYYQIOSUHUBI-UHFFFAOYSA-N	268.276	3.092	30	40	CGEB	
Cc1cc([C@@H]2CCCN2c2cccc(F)c2C#N)no1	29527309	IBTWCAKCWMCRRR-HNNXBMFYSA-N	271.295	3.335	30	40	CGEB	
CC1(C)CC(=O)C/C(=N/c2ccc(C(=O)O)cc2)C1	100001778	MBSZERUOZLOTSH-VBKFSLOCSA-N	259.305	3.237	30	40	CGEB	
Cc1cc([C@H]2CCCN2Cc2ccc(C#N)cc2)on1	47273997	CGUKMKULOHGBDY-OAHLLOKOSA-N	267.332	3.192	30	40	CGEB	
N#CC(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	1723282	IQOLPUUIUYCGTI-UHFFFAOYSA-N	282.118	3.393	30	40	CGEB	
COC(=O)c1ccc(NCc2ccc(C#N)cc2)c(C)c1	23074362	HRQXZKRXBLUNEZ-UHFFFAOYSA-N	280.327	3.265	30	40	CGEB	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	4823047	ZMOHIPHNIXDSOW-CMDGGOBGSA-N	255.273	3.134	30	40	CGEB	
CN(CC#N)[C@H](c1ccccc1)c1ccc(F)cc1	55174395	MJVOHNDBGBXGEZ-MRXNPFEDSA-N	254.308	3.370	30	40	CGEB	
COC1=CC(=O)C(O)=C/C1=C\C=C/c1ccccc1	104191400	LUZUAYAKZLCOCQ-IOVBKEQOSA-N	254.285	3.181	30	40	CGEB	
CC(C)=CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F	100472616	NOQZTHSTUPFMOL-UHFFFAOYSA-N	294.166	3.314	30	40	CGEB	
CCOc1cc(/C=N/O)ccc1OCc1ccccc1C#N	101597091	QORUGMCVLFNHOU-YBFXNURJSA-N	296.326	3.344	30	40	CGEB	
N#CC1(c2ccccc2Br)CCOCC1	55336229	WFWWADCJCAKCIA-UHFFFAOYSA-N	266.138	3.021	30	40	CGEB	
N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1C#N	2776270	NQCUPCYQQIMIMJ-UHFFFAOYSA-N	265.228	3.130	30	40	CGEB	
C/N=C(/S)NN(c1ccccc1)c1ccccc1	13479177	YWMQPVNCPFTLJV-UHFFFAOYSA-N	257.362	3.245	30	40	CGEB	
C=CCN/C(S)=N\N=C\c1ccc(C(F)(F)F)cc1	13687081	DPENFQFKWBCPJX-CAOOACKPSA-N	287.310	3.101	30	40	CGEB	
CCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1	5316800	FUUVBVXYBKXTKF-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
C[C@@H](C#N)Sc1nnc([C@@H](C)Oc2ccccc2F)o1	4938044	QRNZISFZRXXFEK-DTWKUNHWSA-N	293.323	3.353	30	40	CGEB	
Cc1cc(C)c(CNc2c(Cl)cccc2C#N)c(=O)[nH]1	89568563	XKCPTPFGBONCBZ-UHFFFAOYSA-N	287.750	3.129	30	40	CGEB	
N#C[C@H]1CC[C@@H](OC(=O)c2ccc(Br)cc2)C1	89781091	OKJVVLADQGQYAR-JOYOIKCWSA-N	294.148	3.298	30	40	CGEB	
C[C@@H](/C(O)=N/S(=O)(=O)CC1CCCC1)c1ccccc1	97098218	UZXLUTJRMCLKSJ-GFCCVEGCSA-N	295.404	3.267	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1	260825752	BGAQGTBELNYSOL-AVGNSLFASA-N	274.412	3.395	30	40	CGEB	
C[C@H](c1ccccn1)N(C)c1ccc(C#N)cc1[N+](=O)[O-]	71904138	FVCMXHNAJGLUBR-LLVKDONJSA-N	282.303	3.059	30	40	CGEB	
C[C@H](Nc1cccc(F)c1C#N)c1ccc2[nH]c(=O)[nH]c2c1	60856747	ACJQFJCVGBDEQW-VIFPVBQESA-N	296.305	3.040	30	40	CGEB	
N#C[C@]1(c2ccccc2)CCC(=O)N1c1ccccc1	547994	GKZUAHBGKJQVGY-KRWDZBQOSA-N	262.312	3.232	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)c1cc(Cl)cc(Cl)c1	42359034	HFGXMHAUJLGJRM-QMMMGPOBSA-N	271.147	3.225	30	40	CGEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccco1	4901515	ZGDIYXOCNAPKFU-HNNXBMFYSA-N	297.310	3.077	30	40	CGEB	
C[C@@]12CCC(=O)C=C1C[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	6933045	XZRSOWHXIVVWJN-CJNLHWCBSA-N	274.404	3.489	30	40	CGEB	
CC(=O)/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1	8653233	DMMSIRFBWLHWON-GZTJUZNOSA-N	275.307	3.414	30	40	CGEB	
C=CCO[C@@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC	57994279	GKEZZLMYPUWJIK-JTQLQIEISA-N	283.755	3.187	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1	408707641	PTQOODMGKSRWTA-UHFFFAOYSA-N	296.798	3.365	30	40	CGEB	
COc1ccc(CN/N=C(\C)c2ccccc2)cc1OC	216055321	CQEMYCIPXYAGPJ-CPNJWEJPSA-N	284.359	3.218	30	40	CGEB	
Cc1ccccc1Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1	225879319	PPVFYELTDOZMBT-AWEZNQCLSA-N	297.358	3.222	30	40	CGEB	
N#Cc1cccc(Cl)c1N1CCC(N2CCCC2)CC1	98018549	ZOFIGJICNFHXSG-UHFFFAOYSA-N	289.810	3.276	30	40	CGEB	
COc1ccc(Cl)cc1C#CCO[C@H]1CCCCO1	95631548	ZNPZBQHXWLGGFH-HNNXBMFYSA-N	280.751	3.243	30	40	CGEB	
N#Cc1ccnc(N(Cc2cccs2)C2CC2)c1	42516800	PHAMUPBLOHOLJD-UHFFFAOYSA-N	255.346	3.184	30	40	CGEB	
C=CCCC(=O)N1CCS[C@@H](c2ccco2)CC1	219370789	UTULWYMJCBTFIH-CYBMUJFWSA-N	265.378	3.252	30	40	CGEB	
COc1ccc(/C=C2/C(=O)C(=O)c3ccccc32)cc1OC	16227117	GUYFKAWBRYQJFQ-NTEUORMPSA-N	294.306	3.010	30	40	CGEB	
COc1cc(C#N)ccc1OCc1cccc(C#N)c1	7470616	ZCGKVRFCRKJFBH-UHFFFAOYSA-N	264.284	3.018	30	40	CGEB	
NO[S@](=O)c1ccc(/N=C/C=C/c2ccccc2)cc1	104334710	XKTRMIWBEAXGAU-UPOGKJIISA-N	286.356	3.015	30	40	CGEB	
CC(C)(C#N)/C(O)=N/c1nc(-c2ccccc2Cl)n[nH]1	75141060	YOTJKIQWMVUXPA-UHFFFAOYSA-N	289.726	3.263	30	40	CGEB	
N#Cc1nc(-c2cccnc2)oc1NCc1ccc(F)cc1	35672286	MQTOPHKNYNTABW-UHFFFAOYSA-N	294.289	3.359	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3ccc(C)cc32)c(C)c1	223723213	VAAJEBPZWZASQQ-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N	225800419	DGYFQVDPGQBKJS-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
CC1(C)OB(c2cnc(-c3cccs3)s2)OC1(C)C	198086741	FSWHJNAILJLFIZ-UHFFFAOYSA-N	293.222	3.171	30	40	CGEB	
Fc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1	517033	DXKMRRFFQZGNSL-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
CCn1ncc(C(=O)/C=C/Nc2cc(C)ccc2OC)c1C	2795439	CTEAJPLMLVCPMQ-CMDGGOBGSA-N	299.374	3.337	30	40	CGEB	
COC(=O)CSc1nc(C)cc(-c2ccccc2)c1C#N	508032	VVKZSLDCEVVRFS-UHFFFAOYSA-N	298.367	3.194	30	40	CGEB	
Cc1c(Br)cc(C#N)cc1Br	2567860	WWFLOIYSUOKKBN-UHFFFAOYSA-N	274.943	3.392	30	40	CGEB	
C=C(C)COc1cccc(NC(=O)c2cscn2)c1	78483399	OXIBUFCHYAIYSU-UHFFFAOYSA-N	274.345	3.350	30	40	CGEB	
C=CCOc1c(CCC)cc(CCC)cc1C(N)=O	1670341	YWOCWKUZYVBCHV-UHFFFAOYSA-N	261.365	3.255	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2ccc(C#N)cc2)cc1	3161995	HGDJGWWHIYKFJL-WOJGMQOQSA-N	263.300	3.267	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)/C=C/c1ccc(C#N)cc1	58290552	UAJGGNQKHQONLB-BQYQJAHWSA-N	294.276	3.148	30	40	CGEB	
CCOC(=O)[C@H](C)N=C(c1ccccc1)c1ccccc1	116799352	HQJUZZSNMDRJNP-AWEZNQCLSA-N	281.355	3.476	30	40	CGEB	
COc1cc(/C=C2/COc3ccccc3C2=O)ccc1O	83312899	OPNJSGOXSMZPTM-WQLSENKSSA-N	282.295	3.060	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccc(OC)cc2)c1C	408976141	PODYRPOLKASGMM-MHWRWJLKSA-N	257.337	3.279	30	40	CGEB	
Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	111937199	QTFGAMCRFSRDCT-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
CC[C@@H](C)Oc1c(Cl)cc(C=NO)cc1OC	409384292	CNZARSZXZHKOSK-MRVPVSSYSA-N	257.717	3.334	30	40	CGEB	
Cc1cccc(Cc2nc(SC(C)C)nc(N)c2C#N)c1	223669759	BTPFHQSJECXDCJ-UHFFFAOYSA-N	298.415	3.330	30	40	CGEB	
C#Cc1cccc(OCC(=O)c2ccc(C)cc2)c1	228930826	FENLVRNJZLODMO-UHFFFAOYSA-N	250.297	3.238	30	40	CGEB	
Cc1ccc(N[C@H](C)c2ccc(C#N)cc2)cc1C(N)=O	96437046	STNBIQHMUBUTAE-GFCCVEGCSA-N	279.343	3.139	30	40	CGEB	
N#Cc1nc(-c2cccc(F)c2)oc1N1CCCCC1	96346380	FRGSZMLFZJYBJW-UHFFFAOYSA-N	271.295	3.343	30	40	CGEB	
Cc1ccc(N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)c1	39972092	YWMDVXWYLXFXBY-WMLDXEAASA-N	287.407	3.158	30	40	CGEB	
O=C(/C=C/NCc1cccc(Cl)c1)C(F)(F)F	100037513	LFRJAHSTRGCYEF-SNAWJCMRSA-N	263.646	3.075	30	40	CGEB	
COc1ccc(C#N)cc1OCc1ccc(C)cc1	11993354	AXWKVLJMXZKRTO-UHFFFAOYSA-N	253.301	3.454	30	40	CGEB	
CN(C)CCS/C(=N/c1ccccc1)n1cccc1	1635201	CMWKHVOKWXCYMG-FOCLMDBBSA-N	273.405	3.319	30	40	CGEB	
COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1	19096771	CUPQFMAETQXXEL-UHFFFAOYSA-N	267.332	3.105	30	40	CGEB	
N#Cc1ccc(CN2[C@H]3CC[C@H]2CC(n2cccn2)C3)cc1	1888843869	PPUMUMRUZDTRKZ-IRXDYDNUSA-N	292.386	3.123	30	40	CGEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(Cl)ccc1-2	22241184	GTVIOMFPUBELIT-FYWRMAATSA-N	274.663	3.455	30	40	CGEB	
C=CCCC(=O)NC[C@H](O)c1ccc(-c2cccs2)o1	1775967444	RNVJHUHKVAWSES-NSHDSACASA-N	291.372	3.124	30	40	CGEB	
C/N=c1\scc(-c2cc(C)[nH]c2C)n1N=C1CCCC1	23611756	QXBISADBPUQRDT-NXVVXOECSA-N	288.420	3.470	30	40	CGEB	
C[C@H](N(C)C(=O)/C=C/c1ccc(C#N)cc1)C(C)(C)C	30423337	HYCNRPGGWOMZFO-NHAQELONSA-N	270.376	3.464	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)Nc2c(F)cccc2F)c1	40516085	LCASRQIIXWDHAI-BQYQJAHWSA-N	284.265	3.488	30	40	CGEB	
Cc1nc2ccc(/N=C/c3ccccc3O)cc2[nH]1	218325	UHYLLAMEOQBWJQ-CXUHLZMHSA-N	251.289	3.328	30	40	CGEB	
Cc1cc(C)n2c(-c3ccccc3)c(C#N)c(C#N)c2n1	543900	YDFSRGSTZWXRQA-UHFFFAOYSA-N	272.311	3.362	30	40	CGEB	
N#Cc1c(F)cccc1N1CCc2sccc2C1	22137450	TUSUJHIBGLLKTO-UHFFFAOYSA-N	258.321	3.322	30	40	CGEB	
Cc1cc(/C=N/c2cccc(C)n2)c(O)c([N+](=O)[O-])c1	1855803	TUZWUZVRMUUNPQ-OVCLIPMQSA-N	271.276	3.063	30	40	CGEB	
C=CCNC(=O)[C@@H](C)SC1=Nc2ccccc2CS1	12883690	BIGSTKPIIZRVRT-SNVBAGLBSA-N	292.429	3.345	30	40	CGEB	
Cc1ccc(C(=O)NCCCCC#N)cc1Br	93220582	WKEIWWRPZYFTTI-UHFFFAOYSA-N	295.180	3.181	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O	5960296	MLUQKOPOEBGRIB-SXGWCWSVSA-N	282.295	3.320	30	40	CGEB	biogenic
CC(C)Cc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225855122	JSIVRZBZANDWDI-UHFFFAOYSA-N	271.339	3.328	30	40	CGEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cccs1	225129752	XLSYEOXZSRXNOL-UHFFFAOYSA-N	297.376	3.269	30	40	CGEB	
C/C(=N/OC(=O)c1cccs1)c1cccs1	348328	QJAVAKTYDUBSIP-WQLSENKSSA-N	251.332	3.391	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N\Nc1nccs1	5010212	ZCWXMSGNHAXDPG-SXGWCWSVSA-N	269.329	3.448	30	40	CGEB	
N#CC1(c2ccc(Br)cc2)CCC(=O)CC1	39251586	KTUMOHADVSXZNV-UHFFFAOYSA-N	278.149	3.354	30	40	CGEB	
C(=N/C1=NN(c2ccccc2)CC1)\N1CCCCCC1	3189018	LKARMJNQURVDRN-SAPNQHFASA-N	270.380	3.115	30	40	CGEB	
N#C[C@H](c1cccc(Cl)c1)c1ccc(Cl)nn1	1396393	FBAMRNDHGNNZTF-SNVBAGLBSA-N	264.115	3.439	30	40	CGEB	
COc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1	1771337	YJAVIBSBWLCIMY-UHFFFAOYSA-N	292.358	3.327	30	40	CGEB	
O=C(O)/C(F)=C(/F)C(F)(C(F)(F)F)C(F)(F)F	100042122	TWDHAMRDYDLSPH-UPHRSURJSA-N	276.054	3.055	30	40	CGEB	
Cc1cc(C(=O)Nc2cc(C#N)ccc2O)c(C)n1C1CC1	95443676	YAVCQGNGTZNYDN-UHFFFAOYSA-N	295.342	3.269	30	40	CGEB	
O=C(NO)c1ccc(-c2cc(Cl)cc(Cl)c2)o1	226290240	KUWSDFHQXAHFPK-UHFFFAOYSA-N	272.087	3.372	30	40	CGEB	
COc1ccccc1C[C@@H]1CCCN1C[C@@H](C#N)CCC#N	195530197	UUUOJHWMNGLGBZ-WBVHZDCISA-N	297.402	3.146	30	40	CGEB	
N#CCCN(CCC#N)Cc1csc(-c2ccoc2)n1	96417416	WQWRGVGFGHYEKD-UHFFFAOYSA-N	286.360	3.032	30	40	CGEB	
O=C1/C(=C\c2csc([N+](=O)[O-])c2)Cc2c(O)cccc21	77181971	MPWXRHVUDPXNIF-WTKPLQERSA-N	287.296	3.184	30	40	CGEB	
CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C	94666	USKREZLBEGQETD-YRNVUSSQSA-N	265.696	3.055	30	40	CGEB	
Cc1cc2ncc(C#N)c(-c3ccc(Cl)cc3)n2n1	5793393	OISKRDNJDXDHDC-UHFFFAOYSA-N	268.707	3.230	30	40	CGEB	
Cc1ccc(S(=O)(=O)[C@@H]2CCCCCC/C2=N\O)cc1	5929829	SVJLLJOSQGGSFJ-DPEHCCBOSA-N	295.404	3.322	30	40	CGEB	
C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc[nH]1	12649885	BOWMNAGKFRQSDM-FNATXNCNSA-N	288.401	3.019	30	40	CGEB	
O=C(/C=C(\O)C(F)(F)F)c1ccc(-n2ccnc2)cc1	101372126	UVNBCXCPQIFDMG-GHXNOFRVSA-N	282.221	3.059	30	40	CGEB	
COc1ccc(NC(=O)c2cc(C#N)c3ccccn23)cc1	4181524	JTIOOIHBPWRDGT-UHFFFAOYSA-N	291.310	3.072	30	40	CGEB	
COc1ccc(/C=N/Nc2nncc3ccccc23)cc1	4837620	YNCODRLFXWRMSN-LICLKQGHSA-N	278.315	3.084	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@@](C)(C#N)C2CC2)cc1C	7536347	NTBULVWCFMHWAT-INIZCTEOSA-N	288.416	3.204	30	40	CGEB	
N#Cc1ccc(OC(=O)CCc2ccc(F)cc2)cc1	18114542	YLBSZPIXYGCRJY-UHFFFAOYSA-N	269.275	3.236	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1	409083002	RSABYVPXDQPGGH-UQCOIBPSSA-N	272.087	3.015	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2cnc(-c3ccccc3)s2)cn1	66255967	BMVXXCTVZIDEJA-BQYQJAHWSA-N	295.367	3.440	30	40	CGEB	
N#CCc1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	225321151	XSNHXUNUHDWOSX-UMVBOHGHSA-N	285.416	3.228	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1N1CCCCCC1	225872394	MIDGNQNRTFYDCU-UHFFFAOYSA-N	260.385	3.122	30	40	CGEB	
C=CCn1c(Cc2ccc(C)cc2)ccc1C(=O)O	226029794	BMBWVCZFVAGDRO-UHFFFAOYSA-N	255.317	3.272	30	40	CGEB	
C=CCO[C@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1	96419225	FCKKVTIBYLPUFW-LLVKDONJSA-N	279.767	3.036	30	40	CGEB	
Sc1nnc(-c2ccccc2)n1N=Cc1cccs1	253616969	IPOYPASHMASOHF-UHFFFAOYSA-N	286.385	3.178	30	40	CGEB	
Cc1cc(F)c(C(F)F)cc1B1OC(C)(C)C(C)(C)O1	575629092	IZRNBDSUVZZHKE-UHFFFAOYSA-N	286.102	3.371	30	40	CGEB	
CN(Cc1cccc(C#N)c1)[C@H](CCO)c1ccccc1	75898006	QVDADPAQRJHNIK-GOSISDBHSA-N	280.371	3.114	30	40	CGEB	
C[C@H]1CCc2c(sc(/N=C\c3ccco3)c2C(N)=O)C1	13147182	RIMRNXMVSDACQM-NRMZQKLJSA-N	288.372	3.315	30	40	CGEB	
CCOC(=O)CSc1nc(-c2ccccc2)ccc1C#N	13228374	CUYRKKUOOTUDNT-UHFFFAOYSA-N	298.367	3.275	30	40	CGEB	
O=C1C(=CNc2ccc(F)cc2)C(=O)c2ccccc21	100483286	GMFYLFRSHVDSJL-UHFFFAOYSA-N	267.259	3.201	30	40	CGEB	
N#C[C@H]1CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12	1578987	SHEHFQCVHOFXCS-LBWKMTJJSA-N	276.295	3.196	30	40	CGEB	
COc1ccc(OC)c(/C=N\Nc2nc3ccccc3[nH]2)c1	34871251	VSULSAIDCFNVSZ-YVLHZVERSA-N	296.330	3.026	30	40	CGEB	
C=CCNC(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C	10742186	KNQROYKPSHOADY-UHFFFAOYSA-N	284.359	3.019	30	40	CGEB	
Cc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)cc1	5696102	RNPKDPVBHACDRW-OAHLLOKOSA-N	296.395	3.457	30	40	CGEB	
COc1ccc(-c2onc3cc(C#N)c(C#N)cc23)cc1	66087773	UPJKUAUCTYOGDH-UHFFFAOYSA-N	275.267	3.247	30	40	CGEB	
N#Cc1ccc(NN2CCCCC2)cc1Br	95081083	SJYSYSQZEOFTQP-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	4149543	NYOYSHYLTFCUGO-MHWRWJLKSA-N	266.304	3.018	30	40	CGEB	
C/C(CS)=N\OC(=O)c1c(-c2ccccc2)noc1C	160044	ILSJVDAQPJBZHG-OQLLNIDSSA-N	290.344	3.113	30	40	CGEB	
C#CCn1/c(=N/C(=O)C(C)C)sc2cccc(Cl)c21	100910302	KIGRLBIEVKRTDK-PEZBUJJGSA-N	292.791	3.073	30	40	CGEB	
C#Cc1cccc(N[C@H](C)C(=O)N[C@H](C)c2ccccc2)c1	30006195	SBYHBSGZPXTDTA-HUUCEWRRSA-N	292.382	3.346	30	40	CGEB	
C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)c2ccc(O)cc2)C1	48458	VPPQKVUYJXAKHG-CQSZACIVSA-N	284.359	3.410	30	40	CGEB	
Cc1ccc(O)c(C(=O)C[n+]2ccc3ccccc3c2)c1	1666287	ACKQVOIZYILNTR-UHFFFAOYSA-O	278.331	3.024	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccsc2)c1	37143106	NRCSKUPZEOCLCY-VOTSOKGWSA-N	253.326	3.381	30	40	CGEB	
N#C[C@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2s1	48520579	ROPORSCUYGQOOZ-GHMZBOCLSA-N	286.356	3.042	30	40	CGEB	
C=CCn1c([C@@H](CC(C)C)C[C@H](C)O)n[nH]c1=S	5817343	LEGLSVUVSHFHNC-QWRGUYRKSA-N	269.414	3.027	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccc(F)cc2)C(=O)N1CC	27530324	DIKUJUZSYCVGBC-KDKDSYKCSA-N	278.352	3.138	30	40	CGEB	
N#Cc1cc(NC(=O)Nc2ccc(O)cc2)ccc1F	97101214	VCIWCLXGZDIOHN-UHFFFAOYSA-N	271.251	3.047	30	40	CGEB	
COc1ccccc1CN/N=C/c1cn(C)c2ccccc12	20762068	BBTIHUTYNOYDFB-UDWIEESQSA-N	293.370	3.311	30	40	CGEB	
COc1ccc(/C=N/OCc2ccccc2C#N)cc1	408592267	MATJXOSBNXNYMR-WOJGMQOQSA-N	266.300	3.118	30	40	CGEB	
CC(=O)c1ccc(CO/N=C/c2cccc([N+](=O)[O-])c2)cc1	8040439	RGDPFNWAXDMQAI-LICLKQGHSA-N	298.298	3.348	30	40	CGEB	
Cn1c([C@H](C#N)C(=O)C2CCCCC2)nc2ccccc21	6397218	ZFMRCDMIJSRRFC-CYBMUJFWSA-N	281.359	3.330	30	40	CGEB	
C=CCn1/c(=N/C(=O)CCC)sc2cc(F)ccc21	100874435	RTUOGGWYJHGRTG-PEZBUJJGSA-N	278.352	3.255	30	40	CGEB	
C[C@@H](NC[C@@](C)(O)c1ccccc1)c1ccc(C#N)cc1	52097892	FDXWTFFSNQIAIE-RDTXWAMCSA-N	280.371	3.117	30	40	CGEB	
CC[S@+](C)CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	4682986	SASXFTPTKAVVSQ-ZJNRKIDTSA-N	271.446	3.036	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2ccccc2C(=O)O)c1	8494575	HOEBKUWRVHRVBX-MDZDMXLPSA-N	282.295	3.290	30	40	CGEB	
C#CCN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O	2099688	UMCVUUOKWKOPFQ-XFFZJAGNSA-N	295.722	3.149	30	40	CGEB	
CC(C)(C)C1=C[C@@H]2CN=N[C@]2(C(C)(C)C)C(=O)[C@@]12CO2	5481393	OZXNBXFXQYOLPI-GTTSAUCSSA-N	276.380	3.178	30	40	CGEB	
Cc1nn(C)c(C)c1C(=O)/C=C/c1cc(F)c(F)c(F)c1	71794700	KFIFSINUMNYJIQ-SNAWJCMRSA-N	294.276	3.350	30	40	CGEB	
Cc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)s1	4921391	JEDYQQCTALFJQN-MDWZMJQESA-N	261.306	3.411	30	40	CGEB	
CCCSc1nnc(N/N=C(/C)c2ccc(F)cc2)[nH]1	7262854	HNZLRSQYSXNNFT-SXGWCWSVSA-N	293.371	3.282	30	40	CGEB	
Cc1cccc(OCCNc2ccc([N+](=O)[O-])cc2C#N)c1	24585314	XAAWDPYFLZMJOA-UHFFFAOYSA-N	297.314	3.266	30	40	CGEB	
CC1CCN(/C(S)=N\CCc2ccccc2)CC1	8686064	UGGQDMUIFKSRCV-UHFFFAOYSA-N	262.422	3.247	30	40	CGEB	
N#CCC1CCN(CCC(=O)c2ccc(F)cc2)CC1	97082011	BVKZMVVZFDREGP-UHFFFAOYSA-N	274.339	3.024	30	40	CGEB	
N#Cc1cc(NCC[C@@H](O)c2ccccc2)ccc1[N+](=O)[O-]	97144984	UBWAPIXLCLMZHQ-MRXNPFEDSA-N	297.314	3.002	30	40	CGEB	
C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(N)C#N	73335342	HUSDDKCTLLCYKF-QZHFEQFPSA-N	291.398	3.319	30	40	CGEB	
COCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1	225882566	YPEFHWJKROIUNY-UHFFFAOYSA-N	291.738	3.034	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1ccccc1F)CO2	98004435	UQFDUPYIRYWKNQ-WQLSENKSSA-N	284.286	3.493	30	40	CGEB	
CC(=O)/C=C(/C)Nc1ccc(N/C(C)=C\C(C)=O)cc1	5494338	BKFZGPYKYSKSSQ-HWAYABPNSA-N	272.348	3.496	30	40	CGEB	
O/N=C/c1cccn1-c1ccc(Br)cc1	100224451	JPXZGYVDOGUZBO-MDWZMJQESA-N	265.110	3.048	30	40	CGEB	
CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC	20289192	GVNIOZQBNBBPNT-UHFFFAOYSA-N	266.348	3.112	30	40	CGEB	
COc1cc(/C=N/c2ccc(N)c(Cl)c2)ccc1O	291905	HKDMZGUBLRRAOE-CAOOACKPSA-N	276.723	3.387	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1cccs1)O2	33451244	ZMQSBMUHDKRJND-MDWZMJQESA-N	286.308	3.151	30	40	CGEB	
CC(C)[C@@H]1CC[C@H](C)c2c1nc(Cl)c(C(N)=O)c2C#N	78549745	YFWVPBLBEIWGHX-IUCAKERBSA-N	291.782	3.342	30	40	CGEB	
O=C1C=C([C@H](O)c2ccccc2Cl)C(=O)c2ccccc21	1688847	RQBMBOQXLYFWFO-QGZVFWFLSA-N	298.725	3.379	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1	59138588	YQCTZRMHTIOSKD-LDADJPATSA-N	298.342	3.417	30	40	CGEB	
Cn1cnc2cc(/N=C\c3ccccc3O)ccc21	100269268	VTKIGSGDMSUXQE-SXGWCWSVSA-N	251.289	3.030	30	40	CGEB	
COc1ccc(N/N=C2/Sc3ccccc3C2=O)cc1	102420106	QQZHZSRDMVHDJO-BMRADRMJSA-N	284.340	3.409	30	40	CGEB	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccco1	5201227	YWOPAGFMTHFKMJ-FMIVXFBMSA-N	270.313	3.171	30	40	CGEB	
CCCO/N=C1/C(=O)N(c2ccccc2)c2ccccc21	5310616	BREYHEUBDOKYFX-FBMGVBCBSA-N	280.327	3.496	30	40	CGEB	
N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1CC=CCC1	88219936	CSADFFPUWPEVSX-LLVKDONJSA-N	274.286	3.037	30	40	CGEB	
C=CCc1c(C)[nH]c2ccc(Br)cc2c1=O	8741141	ZDMUEXMESAGKQQ-UHFFFAOYSA-N	278.149	3.328	30	40	CGEB	biogenic
CCOc1ccc(/C=C/C(=O)O[C@@H]2CC[C@@H](C#N)C2)cc1	89991063	DLTHSDPKWJMTFQ-YHOLHYGNSA-N	285.343	3.334	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccc(F)cc2Cl)c1	72331663	IDBISQDEONJELB-UHFFFAOYSA-N	288.709	3.281	30	40	CGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1OC(C)(C)C	225875446	XHCCYOMKMMCIHX-UHFFFAOYSA-N	283.375	3.476	30	40	CGEB	
C=CCN1[C@H](c2ccccc2)C[C@@H]2C(=O)CCC[C@@H]21	95951342	VIDVKWNMISGMNF-JYJNAYRXSA-N	255.361	3.357	30	40	CGEB	
COc1ccc(C=Nc2ccc(OC(C)=O)cc2)cc1	254482921	HOYWVKUPOCFKOT-UHFFFAOYSA-N	269.300	3.371	30	40	CGEB	
C=CCc1ccc(OCc2ccc(CN)cc2)c(OC)c1	5702234	MRWJSAAPNWRBHV-UHFFFAOYSA-N	283.371	3.461	30	40	CGEB	
O=C(/C=C\NCc1ccc(F)cc1)c1ccccc1	4262709	OOAURUOEDHPQSS-KHPPLWFESA-N	255.292	3.312	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccc(OC)cc2O)cc1	4532316	OAAPAFSEMHJNTF-YHYXMXQVSA-N	284.311	3.306	30	40	CGEB	
CCOc1ccccc1Nc1ccc(C#N)cc1N	35674476	RRWQLBAKOMOOHP-UHFFFAOYSA-N	253.305	3.283	30	40	CGEB	
C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC#N	22970106	ZLIPGYOBKXJBQO-CQSZACIVSA-N	293.370	3.455	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(O)c1	5156247	HSQFWCRQYCGDOC-GQCTYLIASA-N	282.295	3.060	30	40	CGEB	biogenic
O=[N+]([O-])C(=N\Nc1ccccc1)/N=N/c1ccccc1	100812227	ZURUWJIOBITTCE-ZJXJWLBESA-N	269.264	3.430	30	40	CGEB	
C#Cc1cccc(NC(=O)[C@@H](C)SC(F)(F)F)c1	30701583	KSIBBGUZLDROPS-MRVPVSSYSA-N	273.279	3.248	30	40	CGEB	
Cc1nnc(NCC[C@@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C	107335860	YPPLNLHPBXIDHQ-MELADBBJSA-N	270.380	3.203	30	40	CGEB	
C=CCNC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	52413679	NZHYJMMKOMLPCW-ZDUSSCGKSA-N	261.365	3.188	30	40	CGEB	
CCC(C)(C)/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/O	104306847	SJXCKFYUPNKRCI-UBKPWBPPSA-N	295.223	3.499	30	40	CGEB	
N#C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	2243527	OYNUPIUEKUPWOE-INIZCTEOSA-N	280.327	3.048	30	40	CGEB	
Cc1ccc(NC2=CC(=O)[C@@H](NO)c3ccccc32)cc1	102958664	HYSNDMOITNEWGL-KRWDZBQOSA-N	280.327	3.051	30	40	CGEB	
CCCCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O	3492755	BGFAKCWXSMFNHO-NSHDSACASA-N	287.388	3.201	30	40	CGEB	
O=C(/C=C/c1cnn(Cc2ccccc2)c1)c1cccnc1	9218513	SNONZERVPCPBKV-CMDGGOBGSA-N	289.338	3.223	30	40	CGEB	
C/C(=N\Nc1ccc2ccccc2n1)c1ccccn1	5392961	ZHXBMYNQHKXYCJ-XDHOZWIPSA-N	262.316	3.466	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc3ccccc3n2)o1	4868692	YMAWRGRFOMALBY-OQLLNIDSSA-N	282.259	3.182	30	40	CGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2CC(C)C)cc1	225856182	WAJRQCIQGRLVOA-UHFFFAOYSA-N	267.376	3.497	30	40	CGEB	
CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cccc(C)c1O2	40545322	WXYGZUSVDRHAAV-INIZCTEOSA-N	271.316	3.293	30	40	CGEB	
FC(F)C(F)(F)Oc1cccc(CCS)c1	95740222	NVAVCUAECVIVGD-UHFFFAOYSA-N	254.248	3.396	30	40	CGEB	
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O	95869792	HFLHHQWDPZNOPI-IZPLOLCNSA-N	272.388	3.265	30	40	CGEB	in-vitro
N#Cc1ccccc1CSc1ncn(-c2ccccc2)n1	12269758	SFVDLLHDNDAVST-UHFFFAOYSA-N	292.367	3.431	30	40	CGEB	
CN(CCC(=O)Nc1ccccc1C#N)Cc1ccccc1	20260963	DQNMKYOAIYBFCM-UHFFFAOYSA-N	293.370	3.019	30	40	CGEB	
C=CCN(CC=C)C(=O)Nc1ccc(C#N)c(Cl)c1	40103398	HFSMRHHLEHYSGV-UHFFFAOYSA-N	275.739	3.418	30	40	CGEB	
CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1)c1ccco1	541649	ZCSVYJDUUOXBIV-DZGCQCFKSA-N	269.300	3.114	30	40	CGEB	
CSC1=N[C@]2(C)CCCC[C@@H]2C12C=CC(=O)C=C2	105460	QZGUKGVZDFXMFU-GXTWGEPZSA-N	261.390	3.392	30	40	CGEB	
CCc1nnc(S)n1/N=C(\C)c1cc2ccccc2o1	104682069	DELGOQCJTPCUDW-RQZCQDPDSA-N	286.360	3.148	30	40	CGEB	
CO/N=C1/C[C@H](C)Cc2nnc(-c3ccccc3)cc21	33957288	JZPWLDSMRBRIEB-HBTZSIKTSA-N	267.332	3.076	30	40	CGEB	
COc1cc(C#N)cc(Cl)c1OC(=O)[C@H]1CC=CCC1	24042931	ZQCJEWIZSCQBDA-NSHDSACASA-N	291.734	3.482	30	40	CGEB	
CC(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1	36395994	UVQPTPYBRDSCRH-UHFFFAOYSA-N	286.253	3.094	30	40	CGEB	
C[C@H](C#N)Oc1ccc(C(=O)c2ccccc2)cc1	7004180	ITQGKXLDDBZPQR-GFCCVEGCSA-N	251.285	3.208	30	40	CGEB	
N#CCCSc1nnc(-c2ccc(Cl)cc2)o1	7735254	OGUBZTASBKEWPR-UHFFFAOYSA-N	265.725	3.396	30	40	CGEB	
C=C(C)c1nc(C#N)c(NCc2ccc(F)cc2)o1	8915514	QDWFXQQRANRQQG-UHFFFAOYSA-N	257.268	3.331	30	40	CGEB	
C=CCN(c1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	35191329	KAGDCBROIHRBRQ-MLOUTNQZSA-N	256.349	3.308	30	40	CGEB	
N#CC[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21	218748534	AVYKKHWUPDRKJE-OAHLLOKOSA-N	262.312	3.231	30	40	CGEB	
C[C@@H]1CCN(CCCCC#N)CCN1Cc1ccccc1	76120093	VXRLLNPHXMJAND-QGZVFWFLSA-N	285.435	3.277	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867348	BGAQGTBELNYSOL-JHJVBQTASA-N	274.412	3.395	30	40	CGEB	
CC[C@@H](C)n1nc(OCc2ccccc2C)c(C#N)c1N	225833435	FSJOTLRRVSDGTE-GFCCVEGCSA-N	284.363	3.195	30	40	CGEB	
CC[C@H](C)Sc1nc(N)c(C#N)c(CC(C)C)n1	225893251	BRUVRVUOJLCHMT-VIFPVBQESA-N	264.398	3.020	30	40	CGEB	
CC(C)(C)C(=O)/C(=C\n1ccnc1)Oc1ccccc1	255188081	INDYNUPWOXJAKE-SDNWHVSQSA-N	270.332	3.376	30	40	CGEB	
N#CCCN(C(=O)c1ccc2[nH]c(=S)oc2c1)C1CC1	81288857	NYPVTIVFCUTWAR-UHFFFAOYSA-N	287.344	3.009	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccccc2)cc1[N+](=O)[O-]	5880365	WCLJFEVXSMCZRR-VQHVLOKHSA-N	283.283	3.500	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/C2CCCCC2)c([N+](=O)[O-])c1	17378410	UFTIGLAECUEQJG-NTEUORMPSA-N	277.280	3.255	30	40	CGEB	
CCCC/C(C)=N/NC(=S)NCCc1ccccc1	5444723	RIXAWCSUJSBWKU-GHRIWEEISA-N	277.437	3.259	30	40	CGEB	
CCOc1ccc(Nc2nnc(C)c(C)c2C#N)cc1	24052572	QLYXHDURUATWBR-UHFFFAOYSA-N	268.320	3.107	30	40	CGEB	
CCCCCC/C=N\Nc1ccc([N+](=O)[O-])cn1	104363567	ASZFTAAJUWXSEF-ZROIWOOFSA-N	250.302	3.358	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Nc1ccc(Br)cc1	100964756	OVMNLGGIWJXUBZ-XTGUQBQWSA-N	295.180	3.490	30	40	CGEB	
CC(=O)Nc1cccc([C@H](C)NCc2cccc(C#N)c2)c1	28925020	SBXHACSRDZBAHT-ZDUSSCGKSA-N	293.370	3.367	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C2/N=CNc3ccccc32)cc1	104243397	LXQOHCOAIBZXEA-GZTJUZNOSA-N	291.354	3.430	30	40	CGEB	
N#Cc1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F	2766502	BJSGDXPJYADLNY-PSASIEDQSA-N	298.293	3.477	30	40	CGEB	
Cc1ccccc1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	13111782	WMOPNEZYBJROQC-LZYBPNLTSA-N	284.271	3.383	30	40	CGEB	
CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccccc2F)c1	32502248	PYLJIOJOOIPYTI-SOFGYWHQSA-N	299.301	3.386	30	40	CGEB	
N#CC(F)(F)c1ccc(Br)cc1F	306476228	ISFFWDSHBOBBHE-UHFFFAOYSA-N	250.017	3.204	30	40	CGEB	
CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)CC(=O)N1	4267727	XGSMJLNEMQUTEQ-INIZCTEOSA-N	291.350	3.447	30	40	CGEB	biogenic
C#C[C@@](C)(CC)NC(=O)/C=C/c1ccccc1Cl	108230	JFUOAVGCHYHUMG-NKSUMMKUSA-N	261.752	3.271	30	40	CGEB	
Cn1c(SCCCC#N)nnc1-c1ccc(F)cc1	78586132	SXILIHVPJUMCBZ-UHFFFAOYSA-N	276.340	3.017	30	40	CGEB	
CCCCn1nc(Cc2ccccc2Cl)c(C#N)c1N	225831969	ZAKRXBBQTBPHAN-UHFFFAOYSA-N	288.782	3.381	30	40	CGEB	
C#CCOC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1	226235334	IWBKEYBSGAQZPX-UHFFFAOYSA-N	276.295	3.020	30	40	CGEB	
CC1CCC(N(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1	30768820	JKYYDGGBOCKSLV-UHFFFAOYSA-N	273.336	3.481	30	40	CGEB	
Cc1nn(C)c(Cl)c1/C=N/c1ccc(F)cc1	100038242	UPUJDWKJCWQPCY-VIZOYTHASA-N	251.692	3.272	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2/C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	5757946	CAKMBHTYTQDMOS-XPIHRMQRSA-N	290.279	3.091	30	40	CGEB	
C=CCCN1CCC[C@H](COc2ccnc(C)c2)C1	1775971260	HRJHBDKNBSBORE-HNNXBMFYSA-N	260.381	3.057	30	40	CGEB	
CN(C)c1ccc(/C=C/C(=O)c2cccc(N)c2)cc1	40321598	RNPQOWPXHZAYGS-DHZHZOJOSA-N	266.344	3.231	30	40	CGEB	
COc1ccsc1C(=O)N[C@H](C#N)c1ccccc1C	79352580	GPDFFBJADCIPEE-GFCCVEGCSA-N	286.356	3.060	30	40	CGEB	
Cc1ccc2c(c1)/C(=N/OC(=O)C1CC1)CCS2	1396253	GMONLGSYXOORBR-NTCAYCPXSA-N	261.346	3.148	30	40	CGEB	
CCC[C@@H]1CCCN(c2nnc(C)c(C)c2C#N)CC1	57856387	ZSTJVLBPMMTSAD-CQSZACIVSA-N	272.396	3.372	30	40	CGEB	
C=CCn1c([C@H]2CCCN2C(=O)CC)nc2ccccc21	21787076	UVBPXSUVMFEAHK-OAHLLOKOSA-N	283.375	3.296	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1ccccc1C(F)(F)F	100415372	KOTWSMZTIFTQHU-MFOYZWKCSA-N	294.660	3.233	30	40	CGEB	
N/C(=N\O)c1cc(-c2ccc(F)cc2C(F)(F)F)ccn1	117576136	AFOXNMCOYCJNNT-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2ccccc12	4127865	AEFOLTVWSRMXMW-HBUWYVDXSA-N	292.382	3.314	30	40	CGEB	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])Cc2ccccc21	5105092	CVCZIDNJPIBPLJ-JLHYYAGUSA-N	265.268	3.417	30	40	CGEB	
N#CCCCCS(=O)(=O)c1ccc2ccccc2c1	65493824	ZXRPRTIQBZPPEC-UHFFFAOYSA-N	273.357	3.307	30	40	CGEB	
Cc1ccccc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2	5335748	JPSHFVIASLRSKL-SOFGYWHQSA-N	293.322	3.222	30	40	CGEB	
CC[C@]1(C)Cc2c(C#N)c(N)sc(=S)c2CO1	6499037	DWOZBVPZDFQNFG-GFCCVEGCSA-N	266.391	3.173	30	40	CGEB	
C[C@H]1OCC[C@H]1SCc1ccc(F)c(C#N)c1	95974121	PYAKJISGIQYFTN-NOZJJQNGSA-N	251.326	3.108	30	40	CGEB	
CSc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1	409105950	POEVAEFSAPWIKP-OQLLNIDSSA-N	288.332	3.158	30	40	CGEB	
C=CCOC(=O)c1ccc2oc(-c3cccnc3)nc2c1	73634094	HSBCHZORCBKGMA-UHFFFAOYSA-N	280.283	3.233	30	40	CGEB	
COc1ccc([N+](=O)[O-])cc1NCc1cccc(C#N)c1	35222607	WZJBUNLDMISYFE-UHFFFAOYSA-N	283.287	3.087	30	40	CGEB	
C=CCNc1oc(COc2ccc(Cl)cc2)nc1C#N	32675080	DLYGIVGLZCNCNI-UHFFFAOYSA-N	289.722	3.377	30	40	CGEB	
COc1ccccc1N/N=C1\C(=O)C=Cc2ccccc21	95628832	BBBYRJLYBLPEBL-ZPHPHTNESA-N	278.311	3.107	30	40	CGEB	
C[C@@H]1Cc2ccccc2N1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345371	AYBIJGOQKAFTNJ-YXPMLYFKSA-N	256.349	3.066	30	40	CGEB	
Cc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1	165422890	POWLRFQJGOCORR-SFQUDFHCSA-N	270.332	3.175	30	40	CGEB	
COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)c(OC)c1	491271	SUKDSSOVVTVBDK-FRKPEAEDSA-N	298.294	3.026	30	40	CGEB	
C#Cc1cccc(NC(=O)CCc2cccs2)c1	12982343	SBOIUTJKIUBBML-UHFFFAOYSA-N	255.342	3.301	30	40	CGEB	
CC(C)=CCC1=C(O)C(=O)C=C(c2ccccc2)C1=O	104091632	QQVRPPHEOBYWEX-UHFFFAOYSA-N	268.312	3.390	30	40	CGEB	
CN(CCC#N)C(=O)c1[nH]c2ccc(Cl)cc2c1Cl	58210926	BMUNYCZXGVDYTN-UHFFFAOYSA-N	296.157	3.460	30	40	CGEB	
O=C1COc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2N1	5335710	XSXGVVSVTDOGSF-XVNBXDOJSA-N	297.285	3.053	30	40	CGEB	
CSc1ccc(C#N)cc1NCc1nccn1C(F)F	85276672	YVVVKWZOLBMWMB-UHFFFAOYSA-N	294.330	3.484	30	40	CGEB	
O=C(O)[C@@H]1C/C(=N/O)c2cccc3c2[C@H]1c1ccccc1-3	217614040	HFPSBKMBZPTHQD-VYXVIJOUSA-N	279.295	3.082	30	40	CGEB	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@]1(c2ccccc2)CO1	72207939	NBIXUVVBBYYAMJ-WMLDXEAASA-N	291.391	3.461	30	40	CGEB	
Cc1cccc(/C=N/c2ccccc2N2CCOCC2)c1O	32115089	MBXMMFZSHIRGSK-CPNJWEJPSA-N	296.370	3.288	30	40	CGEB	
C=CCOC(=O)c1ccc(-c2cccc(N)c2C)o1	73640353	UQOQVXURURUUNU-UHFFFAOYSA-N	257.289	3.180	30	40	CGEB	
Cc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1F	95633714	ZZSKLQQDVRFXJQ-QGZVFWFLSA-N	254.304	3.393	30	40	CGEB	
CC(=O)COCCCC(F)(F)C(F)(F)C(F)(F)F	1565660565	KLFWYSARBYXOQH-UHFFFAOYSA-N	284.171	3.205	30	40	CGEB	
O=[N+]([O-])C(/C=N\c1ccccc1)/C=N\c1ccccc1	17222850	ZFFRVJHQMDFHLH-LSQIQBGYSA-N	267.288	3.437	30	40	CGEB	
CCN/C(S)=N/N=C\c1c(OC)ccc2ccccc12	5548577	RDCDNKROKUHFOG-YVLHZVERSA-N	287.388	3.078	30	40	CGEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2	4416171	IAXCNIQXUZSRMN-XVNBXDOJSA-N	284.286	3.493	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1	13834202	XWTFLDJHWKPIDX-XBXARRHUSA-N	254.285	3.302	30	40	CGEB	
N#CC1(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CCCC1	24888109	MNSSADZPDANMPL-UHFFFAOYSA-N	280.331	3.099	30	40	CGEB	
CN(C)c1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1	8652002	BJWJZTDHDARRCW-XGICHPGQSA-N	267.328	3.354	30	40	CGEB	
C[C@@H](Oc1ccccc1)C(=O)OCc1cccc(C#N)c1	12796770	RPQYVLJRZZHQLX-CYBMUJFWSA-N	281.311	3.069	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2c(C)n(C)c3ccccc23)n1	59247735	MEVQRMQPSGJKRA-VCHYOVAHSA-N	293.374	3.340	30	40	CGEB	
CC(=O)/C(=N\Nc1cccc(Cl)c1)N1CCCCC1	13563761	AAYQCQWNMVGRNV-SAPNQHFASA-N	279.771	3.140	30	40	CGEB	
O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1	6227475	BFLGEZGYYCQWRT-DHZHZOJOSA-N	252.269	3.281	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1	4354652	VKTKMRZALFWAEA-UHFFFAOYSA-N	299.765	3.375	30	40	CGEB	
c1ccc2c(c1)CCc1ccccc1N2C[C@H]1CO1	16524861	ISJPYOAVAUNLDZ-HNNXBMFYSA-N	251.329	3.322	30	40	CGEB	
N#Cc1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1	8115033	HIKUFCVBOIWZBO-UHFFFAOYSA-N	296.301	3.299	30	40	CGEB	
COC(=O)CSc1nc(-c2ccc(C)cc2)ccc1C#N	33011117	VGWUBMNLTDYCNJ-UHFFFAOYSA-N	298.367	3.194	30	40	CGEB	
N#Cc1nc(-c2ccccc2)nnc1-c1ccccc1	39929587	XCPMZOJVMMBXEM-UHFFFAOYSA-N	258.284	3.077	30	40	CGEB	
COc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	6399485	XIJNACBXBGJZPM-UHFFFAOYSA-N	298.254	3.080	30	40	CGEB	
CCCOc1c(Br)cc(OC)cc1C#N	225288545	BQUZYENSLYCTAX-UHFFFAOYSA-N	270.126	3.118	30	40	CGEB	
CCOc1ccc(/N=C(\C)CC)c([C@H]2COC(=O)C2=N)c1	97944943	REBNIRGKGFXDMB-PLYPGTBDSA-N	288.347	3.248	30	40	CGEB	
C[C@@H]1CCCCN1C[C@H]1CCCN(c2cnccc2C#N)C1	245338933	PKFFXUREOIXTJB-HZPDHXFCSA-N	298.434	3.044	30	40	CGEB	
CCCN(CC#Cc1ccc(F)c(F)c1)CCC	95631870	AYVGEZKVLUZXPH-UHFFFAOYSA-N	251.320	3.438	30	40	CGEB	
C/C(CC(C)(C)C)=N\NS(=O)(=O)c1ccc(C)cc1	16951647	PXHXQPXNFKGHIV-NTCAYCPXSA-N	282.409	3.085	30	40	CGEB	
C=CCSc1ccccc1NC(=O)c1cnc(C)cn1	12591460	YMKRUMNHCLMGDV-UHFFFAOYSA-N	285.372	3.315	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccccc1C(=O)c1cccs1	24090776	FEYYCMVVOKEQND-SNVBAGLBSA-N	285.324	3.048	30	40	CGEB	
CCN(CCC(F)(F)F)C(=O)NCc1ccc(C#N)cc1	58293514	DBDMHOWUMSCPLF-UHFFFAOYSA-N	299.296	3.042	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c1	27867928	MEZXRTJSQQINRB-QWHCGFSZSA-N	296.292	3.409	30	40	CGEB	
CC(C)(C)C(=O)/C=C1/Nc2ccc(Cl)cc2NC1=O	104238271	URSLWVGMYUBJBB-YRNVUSSQSA-N	278.739	3.203	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1ccccc1C	100993529	BOTQSDKJEHHCLM-UHFFFAOYSA-N	290.407	3.410	30	40	CGEB	
C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	4860616	PZAHHNJMZSBCEU-BZOBAROVSA-N	287.334	3.075	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1cccs1	96409119	IBEAFUUJZMCFGZ-MFKMUULPSA-N	282.434	3.283	30	40	CGEB	
CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccc(F)cc1	111912511	RMHXGMDKCJJXOP-ALKJHRAUSA-N	295.321	3.467	30	40	CGEB	
C#CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1	89438727	JWRSSCCDEOWJAO-KRWDZBQOSA-N	279.339	3.190	30	40	CGEB	
CC(/C=N\Nc1cnnc(O)c1Cl)=C\c1ccccc1	31858814	IIERGTIBWDBEKG-WOAIVXIPSA-N	288.738	3.337	30	40	CGEB	
COc1ccc(C2CCN(CCCC#N)CC2)cc1	74992521	XXNJOYLNPIRMGQ-UHFFFAOYSA-N	258.365	3.178	30	40	CGEB	
CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(C)cc1	223731929	OFUFRPFVQSQGDU-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCC2)n1C1CCCC1	225865201	WXQPLZRRDJXWOE-UHFFFAOYSA-N	258.369	3.047	30	40	CGEB	
CCc1cc(Br)cc(C)c1NC(=O)CC#N	226098378	UJFKJYIAJOQQSZ-UHFFFAOYSA-N	281.153	3.172	30	40	CGEB	
C[C@H](NC(=O)c1cccs1)c1cccc(C#N)c1	96346413	UXQINKXFFUMYLE-JTQLQIEISA-N	256.330	3.111	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccccc2F)C(=O)N1CC	5372382	NALKIVDVUSFZSY-GNMDZJRLSA-N	278.352	3.138	30	40	CGEB	
CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1	100384367	ZENIKCGLDRIETC-LICLKQGHSA-N	281.315	3.006	30	40	CGEB	
Cc1c(/N=N/c2cccc(Cl)c2)c(O)[nH]c(=O)c1C#N	100984989	JIWITMVGQRRACV-ISLYRVAYSA-N	288.694	3.329	30	40	CGEB	
COc1ccc(C2=NN/C(=N\c3ccccc3)SC2)cc1	6962220	FZIPUABSTRGMPZ-UHFFFAOYSA-N	297.383	3.423	30	40	CGEB	
CCCCCCCCCCCCNC(=S)NN	100980375	AMGVTOGESVKINO-UHFFFAOYSA-N	259.463	3.245	30	40	CGEB	
CCCCCCCOc1ccc(C(=O)NC[C@H](C)O)cc1	100969248	JLMONXROXSTZOB-AWEZNQCLSA-N	293.407	3.146	30	40	CGEB	
CCCC/N=C(/S)N/N=C/c1sccc1C	13683953	SUTWUYBMBWPLMW-MDWZMJQESA-N	255.412	3.066	30	40	CGEB	
COc1cccc(/C=N/Nc2ccc3ccccc3n2)c1O	5330270	KIUZGZICYZUJMF-WOJGMQOQSA-N	293.326	3.395	30	40	CGEB	
O=C(O)c1ccc(N/N=C/c2ccc3ncccc3c2)cc1	5516573	IOHLOODRGXFUDM-YBFXNURJSA-N	291.310	3.379	30	40	CGEB	
O=C(O)c1ccc(N/N=C/c2ccccc2Cl)cc1	5577101	USZIKNKKRBBSMF-CXUHLZMHSA-N	274.707	3.484	30	40	CGEB	
C=C(Br)CNC(=O)[C@@H]1C[C@H]1c1cccc(C)c1	84210692	WSJGWVPAKYNVCJ-QWHCGFSZSA-N	294.192	3.123	30	40	CGEB	
O=C1C=C(NCCCc2ccccc2)C(=O)c2ccccc21	4262826	OYJNIVNAAMLQOU-UHFFFAOYSA-N	291.350	3.172	30	40	CGEB	biogenic
C[C@H](c1ccccn1)N(C)c1nc(C#N)c(Cl)s1	521395240	GDTRZWMETTZLIC-MRVPVSSYSA-N	278.768	3.261	30	40	CGEB	
CCCCn1nc(OCc2ccc(C)cc2C)c(C#N)c1N	225832364	XIZPEXCMZUAQSQ-UHFFFAOYSA-N	298.390	3.333	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1ccccn1	225306315	BMIVVZHEEAZMLG-UHFFFAOYSA-N	276.137	3.069	30	40	CGEB	
N#Cc1ccc(C(=O)c2ccnc3ccccc23)cc1	83325680	YDPMYPRJOPYYDI-UHFFFAOYSA-N	258.280	3.337	30	40	CGEB	
CC(C)c1ccccc1NCC(=O)NC1(C#N)CCCC1	25894114	RSMFMYKQIWEKRM-UHFFFAOYSA-N	285.391	3.174	30	40	CGEB	
CCC[C@@H](CC)S(=O)(=O)Cc1ccccc1C#N	282869657	ABCYCEGPWJDESI-CQSZACIVSA-N	265.378	3.052	30	40	CGEB	
CN(CCC#N)c1ccc(/C=N/c2ccncc2)cc1	16188497	GQODUWPBVCSDIA-CPNJWEJPSA-N	264.332	3.182	30	40	CGEB	
O=C1C=C(c2ccccc2)[C@H](c2ccccc2)/C1=N/O	18114695	PZEYEOLHHUUHQH-FWSRSQSESA-N	263.296	3.267	30	40	CGEB	
N#Cc1cc([C@H]2CCc3ccccc3C2=O)ccc1[N+](=O)[O-]	169800187	MXWHRMIWMLHBSY-OAHLLOKOSA-N	292.294	3.379	30	40	CGEB	
CC1(C)C[C@@H]1c1nnc(COc2ccccc2C#N)o1	521393799	GFCKRCCDNCQMBW-LLVKDONJSA-N	269.304	3.034	30	40	CGEB	
C=C(C)Cn1c(SC)nc2sc3c(c2c1=O)CCC3	102952	PGDMVZQLDMLRSJ-UHFFFAOYSA-N	292.429	3.245	30	40	CGEB	
C#CCNC(=O)N(Cc1cccs1)Cc1cccs1	79098345	GFCHENSCDPQNCP-UHFFFAOYSA-N	290.413	3.155	30	40	CGEB	
O=C(/C=N/Nc1nc2ccccc2o1)c1ccccc1	3241649	OLGICMLFOFGPQM-MHWRWJLKSA-N	265.272	3.108	30	40	CGEB	
COc1cc(/C=N\Cc2ccccc2)cc(OC)c1O	100325217	UPLWOTBZXABMGY-BOPFTXTBSA-N	271.316	3.029	30	40	CGEB	
C=CCOc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2	12664653	IATVZGNYTIGELH-UHFFFAOYSA-N	286.375	3.493	30	40	CGEB	biogenic
CCO/C=N/c1c(C#N)cnn1-c1cc(C)ccc1C	101164655	YTDXPUQQMRBCQS-LICLKQGHSA-N	268.320	3.057	30	40	CGEB	
C[C@H]1CCCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1	2630906	KKLUVSYNDMSXMJ-NSHDSACASA-N	291.782	3.025	30	40	CGEB	
Cc1cccc(SCC(=O)NC2(C#N)CCCC2)c1	49373119	NBUQTQMIXKAKGT-UHFFFAOYSA-N	274.389	3.040	30	40	CGEB	
N#CCCCSc1nnc2c(Cl)cc(Cl)cn12	6099279	VYMFCPNXMRSUBO-UHFFFAOYSA-N	287.175	3.432	30	40	CGEB	
O=C(/C=C/c1cccs1)c1ccc2c(c1)OCO2	5129083	SLFHNYISGYKFCO-SNAWJCMRSA-N	258.298	3.373	30	40	CGEB	biogenic,in-vitro
Cc1nnc(/N=C/c2cc(Br)ccc2O)s1	16363401	WCYQLDXJKKNLPX-LFYBBSHMSA-N	298.165	3.065	30	40	CGEB	
Cc1ncoc1C(=O)[C@H](C#N)c1nc(C(C)C)cs1	95468021	JGKGJHPFJKDQFY-VIFPVBQESA-N	275.333	3.053	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N/c2ccc(F)cc2)cc1)C(=O)O	39557388	YNTWAPPXBOLYKS-VDCVXVNISA-N	287.290	3.428	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2	225886122	JFBPTNRIHHJERH-UHFFFAOYSA-N	299.330	3.263	30	40	CGEB	
CCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1	225882079	SYDLFMKSNJFXCO-UHFFFAOYSA-N	261.712	3.408	30	40	CGEB	
N#CC1(COc2ccccc2Cl)CCOCC1	85390547	KMSKWIPWFYELSI-UHFFFAOYSA-N	251.713	3.039	30	40	CGEB	
CC(C)Cc1c(N)cc(C#N)n1Cc1ccccc1F	225854594	DCGZWIXBWOKITL-UHFFFAOYSA-N	271.339	3.328	30	40	CGEB	
CCSCC[C@@H](C)N(C)C(=O)c1ccc(C#N)cc1	96441224	LSJCTPHLEXHQJD-GFCCVEGCSA-N	276.405	3.162	30	40	CGEB	
CCO/C=N/c1c(C#N)cnn1-c1cc(C)cc(C)c1	256051705	KGCXGXAVFVIFIY-LICLKQGHSA-N	268.320	3.057	30	40	CGEB	
CC#CCCN[C@@H](C)c1cc(Br)ccc1O	97101166	MRRAKMXMVGJLAH-JTQLQIEISA-N	282.181	3.219	30	40	CGEB	
CC1=CC(=O)[C@@H](/C(C)=N/c2cccc(Cl)c2)C(=O)O1	17287870	IYZVOUCJWLJXEN-BPKVKKHESA-N	277.707	3.078	30	40	CGEB	
Cc1c(C(=O)OCC#N)oc2ccc(Br)cc12	3352892	HTSWJKJSYQSCFV-UHFFFAOYSA-N	294.104	3.184	30	40	CGEB	
O=C(O)c1ccc(N/N=C/c2ccc(F)c(F)c2)cc1	4919174	JDGYZILWXTYKAN-CAOOACKPSA-N	276.242	3.109	30	40	CGEB	
COc1cc(/N=C/c2ccccc2O)cc(OC)c1OC	100037353	VEAAQDRXFLSRKY-LICLKQGHSA-N	287.315	3.169	30	40	CGEB	
C=CCn1c(C)nnc1SCc1cn2cccc(C)c2n1	40159089	GYMNMVPYBPHZDW-UHFFFAOYSA-N	299.403	3.021	30	40	CGEB	
C#CCNC(=O)c1ccccc1Nc1cccc(C)c1C	32678951	LFUYOYLKBOENMW-UHFFFAOYSA-N	278.355	3.410	30	40	CGEB	
N#CCCCC(=O)c1ccc(Br)cc1	2567551	YHGHWUIHGFVXGS-UHFFFAOYSA-N	252.111	3.326	30	40	CGEB	
O=C1[C@H](c2ccc(Cl)cc2Cl)[C@@H]2CC=C[C@@H]2N1O	4962593	BSIAOHWBQSQEDP-ADEWGFFLSA-N	284.142	3.253	30	40	CGEB	
Cc1[nH]c(/N=C\c2ccc(N(C)C)cc2)c(C#N)c1C	104271489	KKCRDHAXOFDATR-ZDLGFXPLSA-N	266.348	3.320	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)C(C)(C)c1ccccc1	25104622	HZCIAOVJVRMJNI-UHFFFAOYSA-N	292.382	3.494	30	40	CGEB	
CN(C)c1ccc(/C=N/N2C(=O)C[C@@H]2c2ccccc2)cc1	71281394	YFUPPXAVRPYCJD-HNMKQIAWSA-N	293.370	3.060	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1Nc1cccc(Cl)c1	104806280	HPYZGMLEORBHTK-AOTFOBQLSA-N	250.729	3.381	30	40	CGEB	
CCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C	4320967	SRLAMYKRTPCXHO-XYOKQWHBSA-N	279.723	3.445	30	40	CGEB	
C=CCOc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1	6455096	HDWBTEMASDJWHP-CYBMUJFWSA-N	259.349	3.124	30	40	CGEB	
COC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1	409182445	KYIKPCZYJGTPQG-MDZDMXLPSA-N	261.321	3.014	30	40	CGEB	
CC1(C)OB(c2cc(Cl)cc(F)c2Cl)OC1(C)C	306339263	ZCMPMBAVYSVJMA-UHFFFAOYSA-N	290.958	3.432	30	40	CGEB	
Cc1cc(C)nc(N/N=C\c2ccccc2Cl)n1	12446216	CKWJUXRJAWRVRI-NVNXTCNLSA-N	260.728	3.193	30	40	CGEB	
COc1ccnc(CS/C(N)=N\c2ccc(F)cc2)c1	13111005	YJWHVOYDCDVSBE-UHFFFAOYSA-N	291.351	3.109	30	40	CGEB	
Cc1ccnc(S/C=C/C(=O)c2ccc(F)cc2)n1	16363113	NUFDDPNQAZKABY-VQHVLOKHSA-N	274.320	3.413	30	40	CGEB	
Cc1ccc(-c2c[n+](CC(=O)C(C)(C)C)c3n2CCC3)cc1	16972490	KBSHMLSNDFKOSR-UHFFFAOYSA-N	297.422	3.312	30	40	CGEB	
N#Cc1ccc(OCc2noc(-c3ccsc3)n2)cc1	107679	MVJIDEPADKLGSJ-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
O=C1CCCC(=O)C1=NNc1ccc(SC(F)F)cc1	3171953	CNCXISQIMXPOMZ-UHFFFAOYSA-N	298.314	3.091	30	40	CGEB	
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1	3172042	NRTUOFXBQGJFAA-UHFFFAOYSA-N	288.738	3.011	30	40	CGEB	
C[C@@H]1CCC[C@@H](NC(=O)c2ccc(C#N)cc2)[C@@H]1C	5504740	KZKBIQPJGJENQH-LALPHHSUSA-N	256.349	3.113	30	40	CGEB	
CCOc1cc(C#N)ccc1OC(=O)c1ccccc1	371089	IISYFVZXNRQMCK-UHFFFAOYSA-N	267.284	3.176	30	40	CGEB	
Cc1c(C#N)c2ncnc(Cl)c2n1-c1ccccc1	478657	ZTMOJHPCYVXYOW-UHFFFAOYSA-N	268.707	3.254	30	40	CGEB	
CC[C@@H]1CCc2nc3sc(C#N)c(N)c3cc2C1	377257	RWAXGNWGIQLAFR-MRVPVSSYSA-N	257.362	3.265	30	40	CGEB	
Cc1c(-c2ncn(C)n2)sc(C#N)c1-c1ccccc1	1403021	CCRGMBMCPSFIOP-UHFFFAOYSA-N	280.356	3.391	30	40	CGEB	
CCOC(=O)[C@H](C)/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210210	GEGBQHOGUACZJJ-BFXGLXQFSA-N	264.365	3.137	30	40	CGEB	
CCO/N=C1/c2ccccc2-c2c1c(C(C)(C)C)nn2C	2550042	IIYWDGAWYLETGE-RGEXLXHISA-N	283.375	3.487	30	40	CGEB	
Cc1ccccc1CSCC(=O)N[C@](C)(C#N)C(C)C	3552735	SIJSJKDXUCOFAY-MRXNPFEDSA-N	290.432	3.283	30	40	CGEB	
Oc1cccc(-c2csc(N/N=C/c3cccnc3)n2)c1	4475443	TUPHNMXEXRSCHT-RQZCQDPDSA-N	296.355	3.357	30	40	CGEB	
Cn1cccc1/C=N/c1cc(C(=O)O)ccc1Cl	409117187	NQHCVPUCWZNMQL-OVCLIPMQSA-N	262.696	3.127	30	40	CGEB	
N#Cc1ccc(CCC(=O)Nc2ccc(Cl)cn2)cc1	26089019	HMUMLJNRXBNJRP-UHFFFAOYSA-N	285.734	3.178	30	40	CGEB	
Cn1cc(C(=O)OCc2ccc(C#N)cc2)c2ccccc21	5703110	BVBDZKQHOXBKRA-UHFFFAOYSA-N	290.322	3.407	30	40	CGEB	
N#Cc1ccc(C(=O)OCc2ccc(F)cc2)c(F)c1	409202749	RYDSFBJLYBBKDG-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
N#Cc1ccc(NCc2ccc3c(c2)COC3)c([N+](=O)[O-])c1	330032160	IZJLXSJVNYVTOI-UHFFFAOYSA-N	295.298	3.109	30	40	CGEB	
CSc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1	49151402	PWNDRUYDCMTHOY-VMPITWQZSA-N	258.346	3.038	30	40	CGEB	
N#CCCCNC1(c2ccccc2Br)CC1	95985881	SUSFGFUYIBEGAD-UHFFFAOYSA-N	279.181	3.332	30	40	CGEB	
C#Cc1cccc(NC(=O)Cc2cccc3cccnc23)c1	12975318	RLLFLBSDSWZNAG-UHFFFAOYSA-N	286.334	3.397	30	40	CGEB	
Cc1sc(NC(=O)c2ccc(C#N)cc2)c(C#N)c1C	4570288	OJQYOJRCFWZOKG-UHFFFAOYSA-N	281.340	3.361	30	40	CGEB	
Cc1nnc(NC[C@@H](C)c2ccccc2)c(C#N)c1C	29374665	LJPHYSXFPUMBIS-LLVKDONJSA-N	266.348	3.181	30	40	CGEB	
C[C@@H](OC(=O)c1ccncc1F)c1ccc(C#N)cc1	79012971	RBOOZNVLABSOKD-SNVBAGLBSA-N	270.263	3.010	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccc3nccnc3c2)o1	23175960	OKUFXSIFXHJXTC-FNORWQNLSA-N	264.284	3.427	30	40	CGEB	
O=[S@@]1ON=C(c2ccccc2)N1c1ccccc1Cl	4628718	SJURJZRTYZTATF-IBGZPJMESA-N	292.747	3.117	30	40	CGEB	
C#CCNC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1	12985163	JYOVFNXFOROWGB-QGZVFWFLSA-N	278.355	3.017	30	40	CGEB	
N/C(=N\OCc1ccc(Cl)cc1Cl)c1cccnc1	5263419	MPLSMDPBMUZBCG-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC	7719313	GEOCNUXDGALGPX-OVCLIPMQSA-N	291.376	3.305	30	40	CGEB	
COc1ccccc1-n1c(C)cc(C(=O)CC#N)c1C	85396863	SDTPBZKRCACCDU-UHFFFAOYSA-N	268.316	3.199	30	40	CGEB	
C=CCOc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1	5480623	DHKVYFWSJVHOHI-MRXNPFEDSA-N	280.327	3.106	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1	12403614	KRLIGBJKICAQHW-NTEUORMPSA-N	271.232	3.254	30	40	CGEB	
CC(/C=C/c1ccccc1Cl)=N\C(S)=N/C(N)=S	17314144	SQDVUMGAGJLCFO-FTLCMBAGSA-N	297.836	3.344	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc3c(c2)OCO3)c(O)c1	18140398	AHXGAMCZONKGBI-RQZCQDPDSA-N	285.299	3.270	30	40	CGEB	
CC(=O)C1=C(C)O/C(=C\c2ccc(Cl)cc2)C1=O	1584763	NIVFQXXZWHQDBJ-GHXNOFRVSA-N	262.692	3.143	30	40	CGEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(C(C)C)cc2)C(=O)O1	3582012	PAIDIMCPHCRYGD-RCMYXZNBSA-N	298.338	3.038	30	40	CGEB	
COc1cccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)c1	11865202	OKMAMNMKNSAGCW-DHDCSXOGSA-N	282.295	3.325	30	40	CGEB	biogenic
COc1ccc(OC)c([C@H](C)Nc2ccc(C#N)cn2)c1	40024869	IPZDBWCBDKKJKG-NSHDSACASA-N	283.331	3.144	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1ccc(Br)cc1F	40357337	BJJCIUHWNIUAIT-GFCCVEGCSA-N	299.143	3.010	30	40	CGEB	
N#Cc1ccc2ccn(CC(=O)NC3CCCCCC3)c2c1	382788	ZCBQCHQJMSUGAV-UHFFFAOYSA-N	295.386	3.352	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1ccccc1Cl	112710	JRWDMHLLRMAAGG-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
O=C1C=C(OCC=C(Cl)Cl)C(=O)c2ccccc21	1720835	ABFVATXEXMGHDL-UHFFFAOYSA-N	283.110	3.285	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCCCC1	3271130	NPMNOWPIZKMJTQ-UYLQCNQNSA-N	259.309	3.080	30	40	CGEB	
Cc1ccc(N)c(/N=C\c2ccccc2[N+](=O)[O-])c1	104115603	ROHYQHUCDZRZDN-SXGWCWSVSA-N	255.277	3.236	30	40	CGEB	
COC(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1	100281656	MORQZIJWUBVJLU-ZHACJKMWSA-N	299.301	3.421	30	40	CGEB	
C=CCCO[C@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N	95418887	GSVYTXYMOPWPOS-LLVKDONJSA-N	292.766	3.156	30	40	CGEB	
CCc1ccccc1NC(=O)CSc1ncccc1C#N	7052071	TUGDPCWMRQZJQV-UHFFFAOYSA-N	297.383	3.246	30	40	CGEB	
N#Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1	7885930	WDELPEBMVKTEPG-QGZVFWFLSA-N	289.338	3.287	30	40	CGEB	
CC(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1	25663039	KLEPFERJAJZJSX-AUWJEWJLSA-N	278.402	3.004	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(F)cc2)ccc1O	408904547	LGCMURRMJWBPKC-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
CCOP(=O)(C#CP(=O)(OCC)OCC)OCC	39259294	YWEHVMWRXBROHK-UHFFFAOYSA-N	298.212	3.437	30	40	CGEB	
C=CCn1cnnc1SCc1cc(C)cc(C)c1	32731680	FNJMAZCFYDQFEU-UHFFFAOYSA-N	259.378	3.373	30	40	CGEB	
COc1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1C	222709479	JZMDODZCUGHZCW-UHFFFAOYSA-N	294.354	3.251	30	40	CGEB	
N#Cc1ccccc1Oc1ccccc1C(=O)NCCCF	96496605	LRWNZYHTNQIPHU-UHFFFAOYSA-N	298.317	3.440	30	40	CGEB	
C=C[C@H]1CCCCN1C(=O)[C@](C)(CC(=O)O)CC(C)C	634944751	DIKIMEQHLAUOFJ-BBRMVZONSA-N	281.396	3.081	30	40	CGEB	
CC1(C)C/C(=N/O)c2c(Cc3ccccc3)noc2C1	100142840	OJJACGOYDBXDRD-LGMDPLHJSA-N	270.332	3.416	30	40	CGEB	
Cc1sc(NS(=O)(=O)c2ccccc2)c(C#N)c1C	59413046	CLVDIHGRYMVTNN-UHFFFAOYSA-N	292.385	3.037	30	40	CGEB	
COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	12420267	CVEOFOQULTXCSE-NVNXTCNLSA-N	268.268	3.017	30	40	CGEB	biogenic,in-vitro
Cc1cccc(/C=N\Nc2nc3ccccc3s2)n1	17127499	VEVQCFNJVLIJGF-DHDCSXOGSA-N	268.345	3.446	30	40	CGEB	
Cc1ccc(O)c(/C=N/Nc2nc3ccccc3n2C)c1	7343306	VZJHPCRQAYXEGM-LICLKQGHSA-N	280.331	3.033	30	40	CGEB	
N#Cc1cc(Br)ccc1N[C@@H]1C[C@H]2CC[C@@H]1O2	96501542	LLFZJFNXDLNYKC-RTXFEEFZSA-N	293.164	3.053	30	40	CGEB	
CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccncc1	480001	QEAYFHFEOCUZTJ-UHFFFAOYSA-N	299.355	3.163	30	40	CGEB	
C/C(=N/n1cc(-c2ccccc2)[nH]c1=N)c1ccccc1	104122553	QNCBONWPFHRQCR-MOSHPQCFSA-N	276.343	3.235	30	40	CGEB	
N#CCN1CCc2sccc2[C@H]1c1ccccc1	24945895	OPELNTIFBCPFRM-OAHLLOKOSA-N	254.358	3.219	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1	12585873	LECSYVRLTUKEFC-MRXNPFEDSA-N	280.327	3.145	30	40	CGEB	
C[C@@H](C#N)CNC(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1	71915492	LITCMVXKLSAJLE-WDEREUQCSA-N	298.308	3.160	30	40	CGEB	
C#CCOc1ccc(CNc2ccc(F)cc2)cc1OC	2140652	AFLHYTUFSOPMGQ-UHFFFAOYSA-N	285.318	3.458	30	40	CGEB	
COc1ccccc1NC(=O)N[C@@H](C)c1ccc(C#N)cc1	36397966	YKEIWFJVGSFWKI-LBPRGKRZSA-N	295.342	3.450	30	40	CGEB	
C=CCNC(=O)c1ccccc1SCc1cscn1	12821639	AZDLSFWFMGOVDG-UHFFFAOYSA-N	290.413	3.351	30	40	CGEB	
Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(F)c1	9219088	QSARZANBOXHZNG-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
N#C[C@H]1C(=S)NC(C(F)(F)F)=C[C@H]1c1ccccc1	9355840	ZUVHRKMIUIIXEK-VHSXEESVSA-N	282.290	3.287	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cc(C)ccc1C	408709433	SVZHSUBAKFWHMJ-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
C#CCOC(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1	226235569	KGRVCDBZPLAXCM-UHFFFAOYSA-N	294.285	3.159	30	40	CGEB	
N#CC1(Cc2cc(Br)ccc2F)CC1	259180680	OZIHGVRMSSVLBK-UHFFFAOYSA-N	254.102	3.434	30	40	CGEB	
COc1cccc(OC)c1C(=O)/C=C/c1ccco1	79671478	OGJQMNRBIMMIQX-CMDGGOBGSA-N	258.273	3.193	30	40	CGEB	
Cc1nn(C)c(C)c1CNc1cc(Cl)ccc1C#N	36954179	WTRVUQYCHXFPJD-UHFFFAOYSA-N	274.755	3.174	30	40	CGEB	
C=CCNC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1	22464994	YNFWOTBILUUFCF-UHFFFAOYSA-N	299.374	3.095	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1	3159161	MGTMVZVPLYCBNP-UHFFFAOYSA-N	272.691	3.170	30	40	CGEB	
C=CCn1c(CNC(=O)c2cccs2)nc2ccccc21	7545240	AKTFYHOQDPCJKQ-UHFFFAOYSA-N	297.383	3.214	30	40	CGEB	
C=CCCO[C@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2	95944390	JHWYMIJJBQUJLC-SNVBAGLBSA-N	295.766	3.195	30	40	CGEB	
CN(C(=O)CCCc1c[nH]c2ccccc12)C1(C#N)CCC1	58356947	BOLKZZQSGJVSJK-UHFFFAOYSA-N	295.386	3.395	30	40	CGEB	
C=CCn1c([C@@H](CCCC)C[C@@H](C)O)n[nH]c1=S	2285340	QMSQBJMZVDKFJC-MNOVXSKESA-N	269.414	3.171	30	40	CGEB	
CCn1c(=O)c(/C=N/c2ccccc2)c(O)c2ccccc21	100192863	IHIALVFGTLQRRR-XDHOZWIPSA-N	292.338	3.478	30	40	CGEB	
Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)s1	5070869	SNPUYHGJFPSNLF-RIYZIHGNSA-N	256.334	3.379	30	40	CGEB	
N#Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1	6831006	QUHHXDNVWZHORE-DNTJNYDQSA-N	290.248	3.418	30	40	CGEB	
N#CCc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1	8126199	SEBHRDAFIYPWDJ-UHFFFAOYSA-N	272.254	3.283	30	40	CGEB	
CN(C)/N=C(\COc1ccccc1)c1ccccc1	408734404	QEJVETQGSFMUKS-WUKNDPDISA-N	254.333	3.031	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N\N=C\c1ccccc1O	72190232	WFEUZFKDNXQCNF-GWFKDGEESA-N	295.298	3.419	30	40	CGEB	
C[C@@H](/N=C/c1ccc2c(c1O)OCO2)c1ccccc1	95611594	XSXGFTNDJKQNSK-LBFZPMSMSA-N	269.300	3.301	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC[C@H](N)C1	91544999	JNPBXCRRSIHSPM-QWRGUYRKSA-N	298.839	3.044	30	40	CGEB	
C=CCCCCCCCCC(=O)N[C@@H](C)COC	5022210	BYWXXGOKRKPBQS-AWEZNQCLSA-N	255.402	3.444	30	40	CGEB	
C=C1[C@H]2C[C@@H]3CC[C@H]2[C@@H](OC(=O)c2ccccc2C(=O)O)[C@H]13	5600890	FVXIKFDJSKTCEW-IQVWLFHZSA-N	298.338	3.142	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2)o1	16161085	IWWQHOIKFFPVAC-LCYFTJDESA-N	253.257	3.263	30	40	CGEB	
O=C(/C=C/Nc1ccc(F)cc1F)C(F)(F)F	2566978	IGTOXEOKGNMXHE-ONEGZZNKSA-N	251.154	3.022	30	40	CGEB	
S=C(NCc1ccccc1)N/N=C/C=C/c1ccccc1	6299006	YJOKMLNEQKAOEC-CLHQEALVSA-N	295.411	3.350	30	40	CGEB	
C=CCN(Cc1cccs1)Cc1nnsc1Cl	50274546	QDUZICFSVTTYRY-UHFFFAOYSA-N	285.825	3.441	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=NC(=O)c1ccc(C)cc1	3078065	WAXFXVOAIOWASL-UHFFFAOYSA-N	253.301	3.052	30	40	CGEB	
C[C@@]12O[C@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12	104068214	ILJDPEMUJYUKMG-RRBUHSESSA-N	284.355	3.045	30	40	CGEB	
CCCCCCCS(=O)(=O)Nc1cccc(O)c1	59608712	JMARDZMJYWOEGP-UHFFFAOYSA-N	271.382	3.104	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)c1	27867922	MEZXRTJSQQINRB-CHWSQXEVSA-N	296.292	3.409	30	40	CGEB	
O=C1CS/C(=N\c2ccccc2)N1Nc1ccccc1	4579491	DNLANDNAYBEOFP-NXVVXOECSA-N	283.356	3.277	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(F)c1	4825817	YSUXHUABPAFZBB-OQLLNIDSSA-N	259.240	3.180	30	40	CGEB	
CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2	19925748	QKHPWRLFCMGPBM-UHFFFAOYSA-N	273.380	3.263	30	40	CGEB	
N=C1S/C(=C\c2ccco2)C(=O)[C@H]1c1nccs1	137638325	VOVOZBLKALDHKN-LQSIPYTESA-N	276.342	3.154	30	40	CGEB	
CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1	43609	CTEJIKZVEBLLHU-VBKFSLOCSA-N	293.322	3.430	30	40	CGEB	
C[C@]12CCCC(=O)[C@@H]1CC/C(=C\c1ccco1)C2=O	5103756	GOUKRNDHUMHFTR-ATZMKFKVSA-N	258.317	3.401	30	40	CGEB	
COc1ccc([C@@H]2CCCC/C2=N/O)c(OC)c1OC	17379456	QBYKOVNREREDDF-HPCMQXCGSA-N	279.336	3.200	30	40	CGEB	
CC1(C)OB(c2cncc(C3CCCC3)c2)OC1(C)C	203612569	WSOZYFARCZSVBY-UHFFFAOYSA-N	273.185	3.038	30	40	CGEB	
CCCCSC/C(=N\O)c1cc(C)ccc1O	5420803	UDUBDLGRYWWXNS-WYMLVPIESA-N	253.367	3.412	30	40	CGEB	
O/N=C(Cc1ccccc1)\C(Cc1ccccc1)=N\O	17315900	VQEMLGFYAITSCB-JRDMOELTSA-N	268.316	3.132	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCc3sccc3C2)cc1	32779436	UNZONTIGHAWFJN-UHFFFAOYSA-N	283.356	3.210	30	40	CGEB	
CCc1scc(C)[n+]1CC(=O)c1ccc(C)cc1	1667172	LFGNWSWLQWRVRC-UHFFFAOYSA-N	260.382	3.098	30	40	CGEB	
C=CCn1c(SCC#N)nnc1-c1ccc(Cl)cc1	3534020	OUXDTICEXTZPLM-UHFFFAOYSA-N	290.779	3.400	30	40	CGEB	
C=CCNC(=S)Nc1ccc(Br)c(C)c1	7528500	PGFIZRDSZXSIHZ-UHFFFAOYSA-N	285.210	3.230	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\O)ccc1Oc1ccc(F)cc1	100468217	XNWKLFLYESWZIP-NVNXTCNLSA-N	276.223	3.334	30	40	CGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1	3456025	FATHZUHUCXCZHM-JTQLQIEISA-N	287.265	3.487	30	40	CGEB	
C/N=C1/S/C(=C/c2cc(C)c(C)cc2C)C(=O)N1C	408974733	CSVASYAGRVHLRG-AUIWOQIESA-N	274.389	3.144	30	40	CGEB	
COC[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1	97145441	MVMYGTOSSZPGGE-HNNXBMFYSA-N	297.314	3.266	30	40	CGEB	
Cc1cccc(C(=N/O)/C(=N\O)c2cccc(C)c2)c1	408731234	LKTSFKIGVNJARH-IQRFGFHNSA-N	268.316	3.360	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1	40139774	VOZDGMSCGONOAH-DHZHZOJOSA-N	295.338	3.377	30	40	CGEB	
CCn1c(NC(=O)[C@@H]2CC=CCC2)nc2cc(C#N)ccc21	132267091	LNXMQJOPYBDRPZ-CYBMUJFWSA-N	294.358	3.223	30	40	CGEB	
Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1ccc(C#N)cn1	274283542	IMMANSUSSZZTOP-LLVKDONJSA-N	283.379	3.386	30	40	CGEB	
COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1O	66070	FRIHZDIPSLTTCR-CXUHLZMHSA-N	286.287	3.368	30	40	CGEB	
Cc1c(C(=O)Nc2cccc(C#N)c2)cccc1[N+](=O)[O-]	5724497	KIPHYGXWLKJNLE-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
COc1ccc(N/N=C(\CCN(C)C)c2ccccc2)cc1	5888806	NVVCXRYJHHOTJE-CZIZESTLSA-N	297.402	3.463	30	40	CGEB	
N#C[C@H](c1cccc(Br)c1)N1CCCC1	19934797	NWECANNPNTUNGB-GFCCVEGCSA-N	265.154	3.110	30	40	CGEB	
CCSC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)S1	458391	IUCVELCPTWNADM-FMIVXFBMSA-N	292.429	3.476	30	40	CGEB	
Cc1nnc(S[C@H]2CCCCCC/C2=N/O)s1	100965031	UKSOVCKEDBZINA-ADVUTCEVSA-N	271.411	3.492	30	40	CGEB	
C[C@@H](Cc1nnc(S[C@H](C)C#N)o1)c1ccccc1	60385730	SRFZDSOJYJEDSH-WDEREUQCSA-N	273.361	3.420	30	40	CGEB	
CSc1nnc(C(F)F)n1/N=C/c1cccc(C)c1	2790368	YMFOCIPIXIKOOH-VIZOYTHASA-N	282.319	3.128	30	40	CGEB	
C/C(=C\C(=O)NC1(C#N)CC1)c1ccccc1C(F)(F)F	96054802	SQOCVRDKXAVHAD-CSKARUKUSA-N	294.276	3.281	30	40	CGEB	
COc1ccc(C)cc1[C@@H](C)NCc1cc(C#N)n(C)c1C	39985611	VIXOHFFRKOGMRN-CYBMUJFWSA-N	297.402	3.373	30	40	CGEB	
COc1ccc(NC(=O)[C@@H](C)O/N=C/c2ccccc2)cc1	15366715	XSBDTHBCYCALPP-RNEAKCBISA-N	298.342	3.073	30	40	CGEB	
N#Cc1ccc(COC(=O)/C=C/c2cccs2)cc1	7554002	LOQBDGQTZKGAEW-BQYQJAHWSA-N	269.325	3.376	30	40	CGEB	
C#CCNC(=O)N(C)[C@@H](C)c1cccc(-c2ccncc2)c1	95403601	MYTRZRVOWPWLFY-AWEZNQCLSA-N	293.370	3.084	30	40	CGEB	
C[C@]12CN(C(=O)Cc3ccccc3)[C@]3(C#N)C[C@H]1CC[C@]23C	36580093	IXHJNZDIJFOPGT-LULLPPNCSA-N	294.398	3.160	30	40	CGEB	
CC(C)(C)c1nn(Cc2ccc(Cl)cc2)c(N)c1C#N	225840054	MESRJBCJXCFEQT-UHFFFAOYSA-N	288.782	3.336	30	40	CGEB	
N#CC[C@@H](Nc1ncc([N+](=O)[O-])s1)c1ccccc1	330032905	UHVGCPAPBIVSLJ-SNVBAGLBSA-N	274.305	3.118	30	40	CGEB	
CCNc1oc([C@H]2C[C@H]2c2ccccc2)nc1C#N	96346031	JRDOMQFDWZMGGA-RYUDHWBXSA-N	253.305	3.249	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(Cc1csc(C)n1)C2	96214849	BINIOJOJTXIIAK-INIZCTEOSA-N	291.464	3.068	30	40	CGEB	
COC1(OC)CC(C#N)(c2ccc3ccccc3c2)C1	96509045	YHQOZTXTHLRXFH-UHFFFAOYSA-N	267.328	3.384	30	40	CGEB	
Cc1ccsc1CNC(=O)CCc1ccc(C#N)cc1	25720074	LNUVGUUOICIFBJ-UHFFFAOYSA-N	284.384	3.177	30	40	CGEB	
CO[C@H](C)c1nsc(N[C@H](CC#N)c2ccccc2)n1	252484110	FOWJDKSMDHBMHK-ZYHUDNBSSA-N	288.376	3.312	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCC(c2ccccc2)CC1	5946769	NLLKQTMVRNKBEZ-MUSGTNMLSA-N	284.403	3.495	30	40	CGEB	
Cc1coc2cc(B3OC(C)(C)C(C)(C)O3)ccc12	200305691	HSYZAQAPIIELCZ-UHFFFAOYSA-N	258.126	3.040	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)[C@@H]2CC=CCC2)s1	100871602	XCLPFZUPOGIZGN-VXGBXAGGSA-N	273.357	3.304	30	40	CGEB	
CC(=O)C(C(=O)c1ccc(C)cc1)=C1SCCS1	47382	FBECIYMBWTUHJH-UHFFFAOYSA-N	278.398	3.458	30	40	CGEB	
N#Cc1cc2c(cc1C#N)N1CCCC[C@@H]1[C@@H]1CCCCN21	99542	BIBNEWIOGPZHKR-IYBDPMFKSA-N	292.386	3.161	30	40	CGEB	
Cc1cccc(NC(=O)COc2ccccc2C#N)c1C	3445374	IJXPGDGIFLAVMI-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
CS[C@H](C)C(=O)Nc1cccc(C#Cc2ccccn2)c1	42879568	HASQDFKHQAMJPJ-CYBMUJFWSA-N	296.395	3.171	30	40	CGEB	
N#Cc1ccc(NCc2ccccc2CN2CCCC2)nc1	24528692	GMSVXUOXDQFTSW-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
Cc1ccc(C)c(C(=O)N(CCC#N)Cc2cccnc2)c1	12555144	XESYCSASVQUGNS-UHFFFAOYSA-N	293.370	3.255	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1	24895068	KCZFBZFOAVPEPM-UHFFFAOYSA-N	288.310	3.201	30	40	CGEB	
O=C(O)c1ccc(N/C(S)=N/C2CCCCC2)cc1	8686867	QJEZMLRPVYNMOA-UHFFFAOYSA-N	278.377	3.415	30	40	CGEB	
CCOc1ccc(C(=O)/C=C/c2cccnc2)cc1	57457476	XPGYKWYWLCIJMQ-BJMVGYQFSA-N	253.301	3.376	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2csc(Br)c2)cn1	49151303	DXJQNLBZSPGZQK-NSCUHMNNSA-N	297.177	3.140	30	40	CGEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	5128078	JNIDVNRNUMLNNN-NYYWCZLTSA-N	281.311	3.247	30	40	CGEB	
CCn1c(SCCC#N)nc2sc(C)c(C)c2c1=O	5571738	MQTRQHWDFKXVCT-UHFFFAOYSA-N	293.417	3.101	30	40	CGEB	
N#CCCN(Cc1ccc2ccccc2n1)C1CCOCC1	71921806	SFYUFSGYWOMXIU-UHFFFAOYSA-N	295.386	3.129	30	40	CGEB	
C#CCCCCCOC(=O)c1cc(OC)cs1	95997374	WJTVQCQDHWFVQU-UHFFFAOYSA-N	252.335	3.107	30	40	CGEB	
C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2)C1	225865992	YFUSRIXDFCVGCB-AWEZNQCLSA-N	294.402	3.227	30	40	CGEB	
CC(=O)c1cc(C)n(-c2ccc(CC#N)cc2)c1C	225008824	BOCVQQHBHOPFIG-UHFFFAOYSA-N	252.317	3.363	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1	24690107	LOMFBBAEMQPLPW-UHFFFAOYSA-N	281.271	3.220	30	40	CGEB	
CC/N=C1\S/C(=C/c2ccc(OC)cc2)C(=O)N1CC	109596463	HBPRSFSLXNRTST-XMQQHHPKSA-N	290.388	3.007	30	40	CGEB	
COc1cccc(/C=N/NCc2ccc(Cl)cc2)c1	10119026	HQIDZFWWHSWVOV-WOJGMQOQSA-N	274.751	3.472	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1	3439466	YFNMVBLUKGIXCN-UHFFFAOYSA-N	288.350	3.488	30	40	CGEB	
C=CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1OC	9117995	GZSFEEVYOCILRU-UHFFFAOYSA-N	298.342	3.216	30	40	CGEB	
Cc1cc(C)c2c(n1)S/C(=C\c1cccnc1)C2=O	19797263	YRCHAOKMUUTSAQ-GHXNOFRVSA-N	268.341	3.423	30	40	CGEB	
Cc1cccc(COc2ccccc2C(=O)OCC#N)c1	4881416	CBHWYFKWYIYIOS-UHFFFAOYSA-N	281.311	3.254	30	40	CGEB	
C=CCOc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1	9516522	WZDSZZIJRUGUIO-INIZCTEOSA-N	280.327	3.106	30	40	CGEB	
Cn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccccc1	8941710	RAMAQWVLYOHIBG-GFCCVEGCSA-N	297.387	3.018	30	40	CGEB	
CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccccc1F	111912490	VINWUHFHOWLXFJ-ALKJHRAUSA-N	295.321	3.467	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccccc2/C=N\O)cc1C	409253364	BOGGSEZKDZTGJL-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(Cl)c1	39560687	TXKIAKIHRMQYOV-YQQAZPJKSA-N	290.838	3.326	30	40	CGEB	biogenic,in-vitro
N#Cc1c(N2CCCCC2)nsc1-c1cccnc1	46088253	PNFLPXRSVAMYSZ-UHFFFAOYSA-N	270.361	3.067	30	40	CGEB	
COc1cc(C#N)cc(N)c1OCc1ccccc1Cl	223706129	KCUKDZYSQDUKHU-UHFFFAOYSA-N	288.734	3.381	30	40	CGEB	
CCOc1c(N)cc(C#N)n1Cc1ccccc1Cl	225873762	KQJVVIKXLIQHOY-UHFFFAOYSA-N	275.739	3.042	30	40	CGEB	
N#Cc1ccnc(N2CCC(Cc3ccccc3)CC2)c1	37389395	AUEBYVGHSMIEKA-UHFFFAOYSA-N	277.371	3.412	30	40	CGEB	
Cc1cccc(/C=N/Nc2nc3ccccc3s2)n1	5619991	VEVQCFNJVLIJGF-OQLLNIDSSA-N	268.345	3.446	30	40	CGEB	
CCOP(=O)(OCC)/C(C#N)=N\Nc1cccc(F)c1	6402385	RMYIXFYPAXRFPR-VBKFSLOCSA-N	299.242	3.341	30	40	CGEB	
C=CCNC(=O)Nc1nc2ccc(SC)cc2s1	38671461	FYZXSNJQDGODCH-UHFFFAOYSA-N	279.390	3.326	30	40	CGEB	
Oc1cccc(/C=N/c2nc3c(s2)CCCC3)c1	32601348	XTOAIYAQCLEQBV-OQLLNIDSSA-N	258.346	3.478	30	40	CGEB	
N#CC1(C(=O)Nc2nc(-c3ccco3)cs2)CCC1	78819058	ZUQASYXFJDAARP-UHFFFAOYSA-N	273.317	3.035	30	40	CGEB	
COc1ccccc1[C@@H]1CCCCC[C@H]1OS(C)(=O)=O	1715744	ADWCXNMCSDTNKD-DZGCQCFKSA-N	298.404	3.088	30	40	CGEB	
CN(Cc1ccsc1)C(=S)Nc1ccccc1C#N	44057917	CRPHDONEOCBQST-UHFFFAOYSA-N	287.413	3.449	30	40	CGEB	
N#Cc1c(Cl)nsc1N[C@H]1COc2ccccc21	95389980	ITKXMMXFNVCKIN-VIFPVBQESA-N	277.736	3.214	30	40	CGEB	
C=CCSc1nncn1-c1cccc(Cl)c1	57751346	LFRGOQXJHNMXBI-UHFFFAOYSA-N	251.742	3.199	30	40	CGEB	
Cc1nnc(N2CCC[C@@H]2c2ccsc2)c(C#N)c1C	44976196	VJYZGQDUOYTIJB-CQSZACIVSA-N	284.388	3.368	30	40	CGEB	
CC(C)c1nnc(SCCCC#N)n1Cc1ccco1	58392776	CAHUHCRJMPHUOG-UHFFFAOYSA-N	290.392	3.439	30	40	CGEB	
O=C(/C=C/c1ccccc1O)c1ccc2c(c1)OCO2	51330029	HZAYAYSAMKMROF-FNORWQNLSA-N	268.268	3.017	30	40	CGEB	
CCCCOc1ccc(/C=N/NC(=S)NC(C)C)cc1	3359594	NOARGDXBWJIFRO-LFIBNONCSA-N	293.436	3.072	30	40	CGEB	
Cc1cc(C)nc([C@@H](C#N)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n1	110579406	OJFOHVHKHMORLV-AJNGGQMLSA-N	283.375	3.096	30	40	CGEB	
O=C(O)c1cccc(N/N=C/c2ccc(F)c(F)c2)c1	4921601	QZKZNWPZBUUTQD-CAOOACKPSA-N	276.242	3.109	30	40	CGEB	
C[C@@H](C#N)CSc1nnc(C2CC2)n1Cc1ccccc1	9594350	NXDSXKHVTRJUDR-LBPRGKRZSA-N	298.415	3.456	30	40	CGEB	
N#Cc1ccsc1C(=O)N1CCC2(CCCCC2)C1	89885175	OHRZHMNMHSRSAX-UHFFFAOYSA-N	274.389	3.416	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(C)cc1)C2	96214722	NGVJQEPWXUQFJA-IBGZPJMESA-N	298.430	3.252	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2nc3ccccc3[nH]2)c1	96096338	CFXAGDYAAOJIDF-MDZDMXLPSA-N	278.311	3.468	30	40	CGEB	
Cc1cc(O)c2c(c1)O/C(=C\c1cccs1)C2=O	11865216	LQXUNCXJKRJKOX-GHXNOFRVSA-N	258.298	3.378	30	40	CGEB	
C/N=C1/S/C(=C\c2c(O)ccc3ccccc23)C(=O)N1C	977372	UBRFZFURLCJBNX-ASTXAYLFSA-N	298.367	3.077	30	40	CGEB	
Cc1cc2occ(CC(=O)N(C)C[C@H](C)C#N)c2cc1C	48332828	NLLJWAADXFCPLF-LLVKDONJSA-N	284.359	3.210	30	40	CGEB	
N#Cc1cnc(SCc2ccc(F)cc2Cl)nc1N	9379166	PCCPGOVMAWSWFF-UHFFFAOYSA-N	294.742	3.015	30	40	CGEB	
C[C@@H](C1CC1)N(C)Cc1cn2ccccc2c1C#N	65612784	ZBMVEZYMVXBSFG-LBPRGKRZSA-N	253.349	3.041	30	40	CGEB	
FC(F)Oc1ccccc1/C=N/Nc1ccccn1	5694458	SWUXXBQOGZHFJU-RQZCQDPDSA-N	263.247	3.129	30	40	CGEB	
Cc1ccc(/N=C2/N=C(N)c3ccccc32)cc1Cl	15224343	GPOHSPFFIFGXHM-UHFFFAOYSA-N	269.735	3.446	30	40	CGEB	
N#CC1(C(=O)N2CCO[C@H](c3ccccc3)C2)CCCCC1	71824424	HQKFOXPOFRLGGO-INIZCTEOSA-N	298.386	3.061	30	40	CGEB	
C[C@@H](Nc1ncc(C#N)cc1Cl)c1ccccn1	68658910	NSZZOOLNAVUOQQ-SECBINFHSA-N	258.712	3.175	30	40	CGEB	
N#Cc1cc(Br)c(F)c(C(F)(F)F)c1	238553095	PHKZCJYEEBKWKW-UHFFFAOYSA-N	268.007	3.479	30	40	CGEB	
N#Cc1cn(Cc2ccc(F)cc2)c2ccccc2c1=O	69490857	JRVABPKTOVNDTA-UHFFFAOYSA-N	278.286	3.061	30	40	CGEB	
Cc1nc(Oc2cccc3c2OCCC3)ccc1C#N	516864065	NJEFLBRHLIGNFR-UHFFFAOYSA-N	266.300	3.379	30	40	CGEB	
N#Cc1ccccc1/N=C/c1ccc2c(c1)OCO2	46369	IJSXCXKVSJMMLR-RQZCQDPDSA-N	250.257	3.038	30	40	CGEB	
C/C(c1cccs1)=[N+](/[O-])[C@@H](C)/C(=N/O)c1ccccc1	13098303	FWHATFQLFJSAGY-KPXASSSOSA-N	288.372	3.334	30	40	CGEB	
Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1	14361060	YXSVIISDHPUWLX-MHWRWJLKSA-N	270.288	3.454	30	40	CGEB	
C/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1nonc1C	15938260	PDMPWFJDHJAQER-CHHVJCJISA-N	294.698	3.004	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1	193975	JPSNUCCFIIHJLI-SFQUDFHCSA-N	294.314	3.238	30	40	CGEB	
C=CCn1c(C)nnc1SCCCc1ccccc1	20425374	CEXONLBSDLULJL-UHFFFAOYSA-N	273.405	3.497	30	40	CGEB	
Cc1ccc2nc(N/N=C/c3cccnc3)sc2c1	6490962	RGXFGHIWDQAWMO-CXUHLZMHSA-N	268.345	3.446	30	40	CGEB	
N#Cc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c(F)c1	43414528	WNIHXPZRJUUVJT-UHFFFAOYSA-N	283.218	3.270	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C\C=N/N=C\c1ccccc1O	8637434	WFEUZFKDNXQCNF-OIIYOQQHSA-N	295.298	3.419	30	40	CGEB	
CN(CCC#N)CC1(C)CCN(Cc2ccccc2)CC1	95351043	SNTMAOYMNBPYGS-UHFFFAOYSA-N	285.435	3.134	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1F	111914010	BQIJQWJIGCRNAO-XDJHFCHBSA-N	296.305	3.016	30	40	CGEB	
O=C1/C(=C/c2ccc3c(c2)OCCO3)Cc2ccccc21	5128849	GUYRJKQVWJZWOC-NTEUORMPSA-N	278.307	3.280	30	40	CGEB	
CCNc1nc(S[C@H](C)C#N)nc2ccccc12	9390177	IBPMLICUHGPOOW-SECBINFHSA-N	258.350	3.066	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)n1	4871594	CEGFJRNYMWHXAD-RQZCQDPDSA-N	265.320	3.021	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2ccc(F)cc2)c1	6863075	KWBOHAVAUOBPNS-UHFFFAOYSA-N	255.252	3.341	30	40	CGEB	
COc1ccc([C@@H](NCC#N)c2ccc(F)cc2)cc1	71892997	JNPWQOZGYXLBIX-INIZCTEOSA-N	270.307	3.037	30	40	CGEB	
C[C@@H](c1ccc(C#N)cc1)N1CCC[C@H](c2ccn[nH]2)C1	72287939	QTQUOGAHRNMEIH-BBRMVZONSA-N	280.375	3.222	30	40	CGEB	
C[C@@H](SC(F)(F)F)C(=O)Nc1cccc(C#N)c1	32914387	LQNIGFGEYOKJPN-SSDOTTSWSA-N	274.267	3.138	30	40	CGEB	
C[C@@H](c1ccccc1Cl)[S@@](=O)CCCC#N	195567897	PIQNVECNLFRPRF-QFYYESIMSA-N	255.770	3.453	30	40	CGEB	
COC(=O)COc1ccc(C(=O)/C=C\c2ccccc2)cc1	33378832	MKBBERZEHAVKLO-GHXNOFRVSA-N	296.322	3.135	30	40	CGEB	
CC[C@H](C)NC(=O)Nc1sc(C)c(C)c1C#N	24565820	JTKAPEKZYIZJIA-ZETCQYMHSA-N	251.355	3.157	30	40	CGEB	
Cc1ccc(O)c(/C=N/N=C/c2cc(C)ccc2O)c1	9096123	MJPBMSIHWAXCRZ-BEQMOXJMSA-N	268.316	3.168	30	40	CGEB	
COc1ccccc1-c1c(C#N)c(N)nc2c1CCCCC2	19706488	WCSGZJHELJNHDF-UHFFFAOYSA-N	293.370	3.480	30	40	CGEB	
CC/C(=N\Nc1ccccn1)c1ccc(OC)c(OC)c1	5636441	OROWSMWBLSQBQP-QGOAFFKASA-N	285.347	3.325	30	40	CGEB	
N#Cc1ccc(O)c(NC(=O)[C@H]2CSc3ccccc32)c1	96450063	YCPWIADMCGPFAA-LBPRGKRZSA-N	296.351	3.092	30	40	CGEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OC	408820503	YDOWDZKTEKNIHI-LCYFTJDESA-N	289.356	3.090	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)Cc1cccc(C)c1	660067015	KBAZHMHPVCJFHR-IYBDPMFKSA-N	291.416	3.008	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2	225886164	BZCUKYPQQQHLES-SNVBAGLBSA-N	299.330	3.434	30	40	CGEB	
C=CCOC(=O)c1cc(-n2cccc2)ccc1Cl	226244905	STEFIESACNHYBP-UHFFFAOYSA-N	261.708	3.474	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1ccc(OC)cc1	225884326	UMNGZCGMCSVCDP-UHFFFAOYSA-N	271.320	3.153	30	40	CGEB	
N#CCN[C@H](CC(F)(F)F)c1ccc(Cl)cc1	96491614	RCUIAZNHSUGCHF-SNVBAGLBSA-N	262.662	3.447	30	40	CGEB	
COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1	44385103	URSIMKODYPERPO-UHFFFAOYSA-N	258.321	3.108	30	40	CGEB	
O=C1C=C2c3cc(Cl)c(O)cc3C[C@@]23CC[C@H]1C3	100073002	ZIOXDCFIRHKCBM-AYVTZFPOSA-N	260.720	3.354	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1	286200	LGVPPJGYVVELNV-CSKARUKUSA-N	268.316	3.207	30	40	CGEB	
Cc1ccc(S(=O)(=O)N/N=C2\C=CC(C)(C)CC2)cc1	4273487	HKRTYHJRZPEPBL-DTQAZKPQSA-N	292.404	3.006	30	40	CGEB	
C/C(=N\n1cc(-c2ccccc2)nc1N)c1ccccc1	16951396	QNCBONWPFHRQCR-DEDYPNTBSA-N	276.343	3.405	30	40	CGEB	
N#Cc1cccc(OCC(=O)Nc2cccc(Cl)c2)c1	7813702	NDRRHVWYSHQAOU-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
Cn1c(CN2CCCCC2)c(C#N)c2ccccc21	49567	KOMQSCQBRRLIBG-UHFFFAOYSA-N	253.349	3.036	30	40	CGEB	
Cc1cccc2c1OCC/C2=N/Nc1ccc(C(=O)O)cc1	103793486	OOLNCGZVYRSUFQ-CYVLTUHYSA-N	296.326	3.292	30	40	CGEB	
CC(C)n1cc(C(=O)/C=C/c2cccc3c2OCCO3)cn1	58250399	PUOXUKCSKRYXRJ-VOTSOKGWSA-N	298.342	3.131	30	40	CGEB	
N#Cc1cccc(CN2CCO[C@H](c3ccccc3)C2)c1	29534438	LGFFXQUTULKJGM-SFHVURJKSA-N	278.355	3.132	30	40	CGEB	
c1csc(CCN/C(=N\C2CC2)NC2CCCCC2)c1	72271898	SLVNSNZIMXLXLD-UHFFFAOYSA-N	291.464	3.321	30	40	CGEB	
C[C@H](CC#N)NC(=O)C(C)(C)c1cccc(C(F)(F)F)c1	69563378	GCDYAKKHWOKPKH-SNVBAGLBSA-N	298.308	3.401	30	40	CGEB	
O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1F	31895905	VKIZBZZUXBAISM-DHDCSXOGSA-N	259.240	3.180	30	40	CGEB	
N#CCC(=O)N[C@@H](c1ccc(F)cc1F)C1CCCC1	195567506	KDGQTBGBNZXJPG-OAHLLOKOSA-N	278.302	3.226	30	40	CGEB	
N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCC2	16492365	MWKURIJCYZXACO-UHFFFAOYSA-N	259.312	3.168	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1F	23996287	PHZMELXONKXGOU-LLVKDONJSA-N	268.291	3.188	30	40	CGEB	
N#Cc1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1	44446510	CANHEYQSQOIMBL-UHFFFAOYSA-N	282.368	3.425	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc3nccnc3c2)cc1	361979	FECVDSPYJHCUAO-VCHYOVAHSA-N	278.271	3.289	30	40	CGEB	
C=CCNC(=O)C(F)(F)Oc1ccc(C(C)(C)C)cc1	3116793	KIGJTZXHWJHBFP-UHFFFAOYSA-N	283.318	3.258	30	40	CGEB	
OC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100511979	PJZRJKWUZCHGGW-UPHRSURJSA-N	276.098	3.003	30	40	CGEB	
Cc1ccc([C@H](OC[C@@H]2CO2)c2ccccc2)cc1	3389609	JEFBFSPUPJAMED-DLBZAZTESA-N	254.329	3.500	30	40	CGEB	
Cc1cc(SCC#N)n2ncc(-c3ccccc3)c2n1	2429772	AHBUQZMLMZHZSO-UHFFFAOYSA-N	280.356	3.320	30	40	CGEB	
CC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1	3568189	PQVYRFPOXLNGDG-UHFFFAOYSA-N	297.270	3.217	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cccs1)O2	5047772	ZMQSBMUHDKRJND-JYRVWZFOSA-N	286.308	3.151	30	40	CGEB	
COc1cc(Nc2nc(C)cc(C)c2C#N)cc(OC)c1	14206169	UKDJRJGQDSYBDV-UHFFFAOYSA-N	283.331	3.331	30	40	CGEB	
CC(C)CCNC(=S)Nc1ccc(CC#N)cc1	225379664	LODFCNBJGKDBDH-UHFFFAOYSA-N	261.394	3.085	30	40	CGEB	
C=C(Br)CN[C@@H](C)c1csc(CC)n1	97112236	VJRZNJFLSBJSHL-QMMMGPOBSA-N	275.215	3.265	30	40	CGEB	
COc1ccc(/C=N/c2ccccc2O)cc1OC	17996048	CPOKOAWVSUHOCZ-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
C/C(=N\Nc1ccccc1)c1cnc2ccccc2n1	16137204	AXHZQPOPGHCQPF-XDHOZWIPSA-N	262.316	3.466	30	40	CGEB	
COc1cc(/C=C2\Oc3c(OC)cccc3C2=O)ccc1O	17302192	YOCXMJWCELPPMX-DHDCSXOGSA-N	298.294	3.026	30	40	CGEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(O)cc1	65535	YCCKMOWVQGUYDJ-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
Cn1c(/N=C/c2ccccc2O)nc2ccccc21	41817	NFCJEGPENDRYJY-MHWRWJLKSA-N	251.289	3.030	30	40	CGEB	
Oc1ccc(/C=N/c2cccc3ncccc23)c(O)c1	100706790	FUNZVMDJAHYSOY-VCHYOVAHSA-N	264.284	3.397	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C2/C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	103114835	CAKMBHTYTQDMOS-KPNMNFAMSA-N	290.279	3.091	30	40	CGEB	
CC[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O	100366824	FNLMDINMPUBPBS-AVUPMBLFSA-N	250.338	3.049	30	40	CGEB	
CCOc1cc(C/N=C/c2ccccc2O)ccc1OC	57411867	NKDYRKDDPSJGHI-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
C=CCNC(=O)c1c(C)noc1-c1ccc(Cl)cc1	35681752	WMDVWBHPJTXYPG-UHFFFAOYSA-N	276.723	3.219	30	40	CGEB	
CC1=CC(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)O1	100750425	PRRXYOCVLHVEHK-RMKNXTFCSA-N	298.125	3.319	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1cccs1	96409121	IBEAFUUJZMCFGZ-GWCFXTLKSA-N	282.434	3.283	30	40	CGEB	
N#Cc1ccc(NC(=O)Cc2ccc3c(c2)CCC3)cc1	7718901	KVLOKUQZUQKCLA-UHFFFAOYSA-N	276.339	3.228	30	40	CGEB	
CCN(Cc1cnn(C)c1C)[C@@H](C)c1ccc(C#N)cc1	89969373	LRYOKPHYQDEIFM-AWEZNQCLSA-N	282.391	3.183	30	40	CGEB	
N#Cc1c(Cl)ncnc1Nc1cccc(Cl)c1	225740458	OAYYWAUYRZMFLT-UHFFFAOYSA-N	265.103	3.399	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867361	BGAQGTBELNYSOL-UPJWGTAASA-N	274.412	3.395	30	40	CGEB	
C=C(C)CN[C@@H](C)c1ccc(N2CCCC2=O)cc1	96491302	JSKJLFBUAFXVER-ZDUSSCGKSA-N	258.365	3.040	30	40	CGEB	
CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)CC	44387596	CGMZKZLQZWZKJO-RCQSYPNMSA-N	262.393	3.042	30	40	CGEB	biogenic,in-vitro
O=c1[nH]c2ccc(/N=C/c3c(F)cccc3Cl)cc2[nH]1	226501	MBKZNTGTRPWOCB-REZTVBANSA-N	289.697	3.399	30	40	CGEB	
C=CCn1c([C@@H]2CC(=O)N(CCCC)C2)nc2ccccc21	14094754	MYTGDJIXRWXFMW-CQSZACIVSA-N	297.402	3.338	30	40	CGEB	
O=C/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1	15987529	ZOUWBNSRSMCLFY-NBVRZTHBSA-N	286.718	3.190	30	40	CGEB	
C/C(=C\C(=O)C(F)(F)F)NCc1ccc(C)cc1	6652039	VEVLITUJQKSTEE-JXMROGBWSA-N	257.255	3.120	30	40	CGEB	
Cc1ccc(S(=O)(=O)Cc2cccc(C#N)c2)cc1C	75496506	JPYISAGGJIFXMM-UHFFFAOYSA-N	285.368	3.149	30	40	CGEB	
C[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	35551	UIGDGSPAKQXHMX-MRVPVSSYSA-N	260.362	3.093	30	40	CGEB	
CCc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2	20591649	PDDWUXGBRIQPTD-UHFFFAOYSA-N	292.386	3.402	30	40	CGEB	
N#Cc1nc(-c2ccccc2Cl)oc1NC1CC1	544662	RLTVPTCENQYNMK-UHFFFAOYSA-N	259.696	3.441	30	40	CGEB	
N#Cc1ccc(OC(=O)CCc2ccsc2)cc1	7210857	IDTRPGDDWLAGJY-UHFFFAOYSA-N	257.314	3.158	30	40	CGEB	
CCc1ccc(OC(=O)c2cccc(C#N)c2)cc1	7349675	LGCFSDFMFMKQBC-UHFFFAOYSA-N	251.285	3.340	30	40	CGEB	
O=C(O)c1ccccc1/C=N/Nc1ccc2ccccc2n1	58144743	MCAJXYDDRYYUDN-WOJGMQOQSA-N	291.310	3.379	30	40	CGEB	
COC(=O)COc1ccc(/C=N\c2ccc(F)cc2)cc1	100284350	JVAHUMAHYCWFLJ-ZDLGFXPLSA-N	287.290	3.128	30	40	CGEB	
CCc1nnc(SCc2ccccc2C#N)n1CC	20034260	NFSZTGSXIRZSHH-UHFFFAOYSA-N	272.377	3.024	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(F)c2)cc1O	12979269	UNAXXSNZVZAWPH-FNORWQNLSA-N	272.275	3.436	30	40	CGEB	
CCCCC[C@H]1C[C@H](CC#CCN(CC)CC)C(=O)O1	4025950	FYWHTUXWLBHVDP-HOTGVXAUSA-N	279.424	3.234	30	40	CGEB	biogenic
CCOc1cccc(C(=O)N[C@H](C)c2cccc(C#N)c2)c1	82087343	OAJZMMSZRXEXDT-CYBMUJFWSA-N	294.354	3.448	30	40	CGEB	
Fc1ccc(C/N=C\c2ccc3c(c2)OCO3)cc1	17837340	FXVKQHLKOBWJGT-MFOYZWKCSA-N	257.264	3.174	30	40	CGEB	
C=C(C)CSc1nnc(NCc2ccco2)s1	8707774	NVOLPQVMOBQBQV-UHFFFAOYSA-N	267.379	3.411	30	40	CGEB	
COc1ccccc1CN/N=C/c1cccc(Cl)c1	20761898	NVKDQWXGNGYSKZ-LICLKQGHSA-N	274.751	3.472	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(OC)c(F)c1	95632198	IQTIOLBEQNKBAD-MLGOLLRUSA-N	264.340	3.373	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2cccc3cc[nH]c23)n1	76764142	HQMIHPWGZQWDHE-LBPRGKRZSA-N	281.340	3.423	30	40	CGEB	
C[C@H]1CN(CCCCC#N)[C@H](c2ccccc2)CO1	76148515	GNTTWLPZBNUPMQ-HOCLYGCPSA-N	258.365	3.142	30	40	CGEB	
O=C1/C(=C\c2cccc([N+](=O)[O-])c2)Cc2ccccc21	104880	YBBSELSAFWNGFE-JYRVWZFOSA-N	265.268	3.417	30	40	CGEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1	4421294	CRRPSFRXTYVPDC-YBEGLDIGSA-N	270.292	3.013	30	40	CGEB	
O=C1C=CC(=O)C2=C1[C@@H]1c3ccccc3[C@@H]2[C@H]2C=CC=C[C@H]12	104076113	MCZWSEAJVHCBOM-BMEPFDOTSA-N	286.330	3.244	30	40	CGEB	
C=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O	1388922	FPJXUNARZRYUBF-UHFFFAOYSA-N	282.368	3.295	30	40	CGEB	
CC(C)(C)c1n[nH]cc1C=C1C(=O)c2ccccc2C1=O	58244657	QDCXOFGUCHHUAZ-UHFFFAOYSA-N	280.327	3.170	30	40	CGEB	
N#CCOc1ncnc2scc(-c3ccc(F)cc3)c12	3366194	NBEUZHQUSJIJIT-UHFFFAOYSA-N	285.303	3.400	30	40	CGEB	
N#Cc1cc(Cl)ccc1NC(=O)Nc1nccs1	3359316	GSQUYGQPGJNWMO-UHFFFAOYSA-N	278.724	3.312	30	40	CGEB	
CCOc1ccc(/N=C\c2ccc3c(c2)OCO3)c(O)c1	100344926	AHXGAMCZONKGBI-MFOYZWKCSA-N	285.299	3.270	30	40	CGEB	
C=CC[C@]1(NCCc2ccccc2)C[C@H](C)N(C)C[C@@H]1C	19462399	HOFFNRHAINUGIB-LNLFQRSKSA-N	286.463	3.494	30	40	CGEB	
Cc1ncc(CO)c(/C=N/c2ccc(F)c(Cl)c2)c1O	5110592	WFKQPGWIZLSQOQ-NGYBGAFCSA-N	294.713	3.131	30	40	CGEB	
COc1cc(/N=C/c2cccc(OC)c2O)cc(OC)c1	5287259	XLJYDENGMCOYOO-LICLKQGHSA-N	287.315	3.169	30	40	CGEB	
CCC(=O)[C@@H](C#N)c1ccc(Br)cc1	34975616	KXRUCEUNSJOMMR-JTQLQIEISA-N	252.111	3.035	30	40	CGEB	
C=CCNC(=O)c1ccc(N[C@H](C)c2ccc(C)o2)nc1	89652449	PPMZDWNEAFWDJI-GFCCVEGCSA-N	285.347	3.072	30	40	CGEB	
COC(=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1	485363	MKAJIWRJVNVWRN-GZTJUZNOSA-N	269.300	3.232	30	40	CGEB	
COc1ccccc1N[C@H](C#N)c1cccc([N+](=O)[O-])c1	5335839	XZQYNXJHJSOFCX-CQSZACIVSA-N	283.287	3.280	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2)nc1	4300210	DUCXZFHQCWBTLC-VIZOYTHASA-N	276.683	3.089	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)c1nccc(C(F)(F)F)n1	30523277	XASDIGGBWCJGGK-UHFFFAOYSA-N	292.264	3.003	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)Cc2cccs2)cc1	420081	YEAOUKAJTQGYCO-LBPRGKRZSA-N	270.357	3.378	30	40	CGEB	
N#Cc1ccccc1OCC(=O)N1CCC[C@H]2CCCC[C@H]21	19312917	UKKHCILSKIWQFW-GDBMZVCRSA-N	298.386	3.118	30	40	CGEB	
C=CCSc1nnc2c3cc(C)ccc3n(C)c2n1	4856249	YJZGKVRGXIBWEC-UHFFFAOYSA-N	270.361	3.103	30	40	CGEB	
C[C@@]12CC3CC(CNC(=N)CS)(C1)C[C@@](C)(C3)C2	101267110	FYHWBKXCPOZIBZ-IFFKYPLHSA-N	266.454	3.480	30	40	CGEB	
C[C@@H](CC/N=C\c1ccccc1O)/N=C\c1ccccc1O	104032182	DBLMGXQSGABYJB-CQMNISSMSA-N	296.370	3.414	30	40	CGEB	
C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1	7382730	CWPXTIICUAOMNV-LLVKDONJSA-N	283.306	3.136	30	40	CGEB	
O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1cccs1	7586892	ZTZRAHNPTURTQD-VMPITWQZSA-N	299.395	3.481	30	40	CGEB	
N#Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	16400540	ATYFNRPFDUDYHT-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
CN(Cc1ccccc1C#N)Cc1ccccc1[N+](=O)[O-]	26348486	LEJNWHDNYMQPPH-UHFFFAOYSA-N	281.315	3.098	30	40	CGEB	
O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1	35609900	VOHOEOYMABZRNQ-SOFGYWHQSA-N	269.256	3.197	30	40	CGEB	
CC(C)[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	89228909	BSLWZNQANNVSBF-OAHLLOKOSA-N	273.332	3.136	30	40	CGEB	
O=C(/C=C\c1ccccc1)OCC#Cc1ccccc1	17353354	CTFXGKKESWKQJA-YPKPFQOOSA-N	262.308	3.295	30	40	CGEB	
C=C1[C@H](OC(C)=O)CC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	252677799	ZWIVVTOKXTZAOT-MPTYRVRUSA-N	280.408	3.462	30	40	CGEB	biogenic,in-vitro
CCN1CCC(=NNc2ccc(Cl)cc2)CC1	4933841	PNIIAYKKYFPJLF-UHFFFAOYSA-N	251.761	3.224	30	40	CGEB	
CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	5549589	BJWJZTDHDARRCW-LFYBBSHMSA-N	267.328	3.354	30	40	CGEB	
CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2C#N)c1C	7005660	JIOCCOAPOIHNQO-UHFFFAOYSA-N	296.326	3.063	30	40	CGEB	
N#CC1(C(=O)N2CCC(c3ccccc3)CC2)CCCC1	32366865	MAIPDAAJYQZDNO-UHFFFAOYSA-N	282.387	3.477	30	40	CGEB	
COc1cccc(NC(=O)[C@H](C#N)Cc2cccs2)c1	419747	JWTLXOFLYMCGKZ-NSHDSACASA-N	286.356	3.078	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2ccc(F)cc2F)c1	34651555	HICARBCHNIAPIF-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
C#Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1	43986428	IOMLSNUWLIBUNW-UHFFFAOYSA-N	276.339	3.258	30	40	CGEB	
N#C[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1	26895106	LHKVKWYSDARUCV-QZTJIDSGSA-N	262.356	3.426	30	40	CGEB	
COc1ccc(/C=N/c2ccc(F)cc2)cc1C(=O)O	100287266	GWSPKFHSDCWFDX-RQZCQDPDSA-N	273.263	3.283	30	40	CGEB	
COc1ccc([C@@H]2C[C@H]2/C(=N/O)c2ccccn2)cc1	13123178	OJGRNFVPEVPBEU-AYGAQVIVSA-N	268.316	3.072	30	40	CGEB	
C/C(=N\Nc1ccc(C(=O)O)cc1)c1cc(F)ccc1O	7852251	OZLNFOOFLZOMBL-RQZCQDPDSA-N	288.278	3.066	30	40	CGEB	
C=CCNC(=O)c1sc(-c2cccs2)nc1C	8271756	PWFFZBUKFIOVIQ-UHFFFAOYSA-N	264.375	3.096	30	40	CGEB	
C=CCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1	8783149	IZIPJUDDGSBLQV-SQNIBIBYSA-N	287.403	3.207	30	40	CGEB	biogenic
C[C@H](C#N)CN(C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)C1CC1	89895842	BXEMQBHOTFBACP-HFBAOOFYSA-N	286.350	3.080	30	40	CGEB	
N#Cc1c(Cl)ncnc1Nc1ccccc1Cl	142434218	KUGOBEYNHOXCDC-UHFFFAOYSA-N	265.103	3.399	30	40	CGEB	
Cc1ncc(CN(C)c2ccc(C#N)cc2F)s1	58421385	UISKOIGKPQWBQH-UHFFFAOYSA-N	261.325	3.099	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N\N=C\c1ccccc1O	5030480	UZSNVMBNTIYVJG-WIBPKFNESA-N	274.707	3.204	30	40	CGEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCCC1	5155832	SBCBRXPGHXYONV-CMDGGOBGSA-N	265.316	3.317	30	40	CGEB	
O=C(OCCCC(F)(F)C(F)(F)F)OCC(F)F	169795665	GIYZPJLKIUHUGQ-UHFFFAOYSA-N	286.143	3.383	30	40	CGEB	
Cc1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1	6376097	FVVWPYFRAIJCTO-UHFFFAOYSA-N	264.328	3.139	30	40	CGEB	
Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1	551488	PXMLTOJLOSUBPM-UHFFFAOYSA-N	283.331	3.034	30	40	CGEB	
N#Cc1ccc(NCCc2coc(-c3ccccc3)n2)nc1	58161213	OXWYTNOJOMIBPQ-UHFFFAOYSA-N	290.326	3.263	30	40	CGEB	
Cc1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1	100286819	KGFPPNIFUPOGGP-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
Cc1cc(=O)oc2cc(Oc3ccc(C#N)cn3)ccc12	19422507	NUIWJOLOKRSHHF-UHFFFAOYSA-N	278.267	3.160	30	40	CGEB	
CCCc1ccc(/C=N/NCc2ccccc2OC)o1	20763614	VEVYTRJQPQFGDR-LDADJPATSA-N	272.348	3.364	30	40	CGEB	
COc1cc(Br)c(OCC(C)C)c(C#N)c1	225288638	SLXVJXRYWPLCSZ-UHFFFAOYSA-N	284.153	3.364	30	40	CGEB	
N#Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1	71795745	OWDXJXAMXYNRAT-HUUCEWRRSA-N	280.302	3.440	30	40	CGEB	
C=CCNC(=O)N[C@@H](C)c1nc(-c2ccccc2)cs1	71884016	SDVPLPDGFAPZCK-NSHDSACASA-N	287.388	3.356	30	40	CGEB	
CCCC/N=C(\S)N(C)/N=C/c1ccccc1F	8774649	HCMKVIOGFVMBKT-MHWRWJLKSA-N	267.373	3.177	30	40	CGEB	
O=C1/C(=C/c2ccccc2)CNC/C1=C\c1ccccc1	27654313	KPVTZSGWKGUMLH-JYFOCSDGSA-N	275.351	3.326	30	40	CGEB	
Fc1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1	409107721	QEJNAFFZXDZILC-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
N#CCCOCCC(F)(C(F)(F)F)C(F)(F)F	1083809833	QNBVYDNSACBRFI-UHFFFAOYSA-N	267.144	3.140	30	40	CGEB	
Cc1cc2occ(C(=O)N[C@@]3(C#N)CC3(C)C)c2cc1C	517065969	MEAMSTMNJKJXNG-QGZVFWFLSA-N	282.343	3.472	30	40	CGEB	
O=[N+]([O-])c1ccccc1/C=C\C=N\N=C/c1ccccc1O	16919756	WFEUZFKDNXQCNF-POXHTZFPSA-N	295.298	3.419	30	40	CGEB	
CCC/C(=N\Nc1ccccc1)c1cc(O)c(O)cc1O	17024148	QZAQOBLTJVJATQ-QGOAFFKASA-N	286.331	3.420	30	40	CGEB	
N#C[C@H]1Sc2ccccc2N1C(=O)c1ccccc1	1590629	ROWVQNNXSKEBKW-CQSZACIVSA-N	266.325	3.289	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1cccnc1Sc1ccccc1	8262759	GXWITWBKLSFALL-NSHDSACASA-N	284.340	3.302	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Nc1ccc(F)cc1F	100964901	QDVQCRLTIHPNLT-PPQKSTOCSA-N	252.264	3.005	30	40	CGEB	
C=CCc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O	9553573	KNLRNAOUURGQPO-WOJGMQOQSA-N	296.326	3.265	30	40	CGEB	
C=CCCC(=O)N1CCC[C@H]1c1ccccc1OC	68804199	RCDUJWUDQDGUKF-AWEZNQCLSA-N	259.349	3.325	30	40	CGEB	
Cc1cccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)c1C	409006350	IUSLJWJYMBHSMJ-UKWGHVSLSA-N	293.374	3.185	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1cc(C)ccn1	225306585	WHWNFDACYHJTGE-UHFFFAOYSA-N	290.164	3.377	30	40	CGEB	
Fc1cc(C#CCO[C@H]2CCCCO2)ccc1Cl	95633392	VXIPOQDHSRCABW-AWEZNQCLSA-N	268.715	3.374	30	40	CGEB	
Cc1ccccc1/C=N/OCc1ccccc1C#N	15553161	NLGSLNIMZROTSG-WOJGMQOQSA-N	250.301	3.417	30	40	CGEB	
CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1	43194432	OLHKCEIOFAUDPT-UHFFFAOYSA-N	299.355	3.417	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)Cc2ccncc2)c1C	419686	QXCDAFQPESSREP-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
Cc1ncsc1/C=C/C(=O)c1ccc(N(C)C)cc1	78693185	HMDPIODXZYUMHM-CMDGGOBGSA-N	272.373	3.414	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO	4127858	YAUKSCGKZYUZRH-PMUMKWKESA-N	296.414	3.272	30	40	CGEB	
Cc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1	4809110	CTJGHBIQQRHQAI-UHFFFAOYSA-N	273.336	3.445	30	40	CGEB	
Cc1ccc(C(=O)OC/C(=N\O)c2ccccc2)cc1	5277339	UHTLEROXUBMMAD-BMRADRMJSA-N	269.300	3.030	30	40	CGEB	
C=CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	4699227	KDMSPACLTALJEC-QMMMGPOBSA-N	274.147	3.063	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c1	7774682	ZRSWDQHYKKUBDI-UHFFFAOYSA-N	288.310	3.201	30	40	CGEB	
C=CCN(c1cc(CC)nc(-c2ccccn2)n1)C1CC1	95458792	XTPYUWJEKCGJOB-UHFFFAOYSA-N	280.375	3.256	30	40	CGEB	
Cc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1	409385118	JHNOWOVUVYEZQO-KEBDBYFISA-N	291.354	3.186	30	40	CGEB	
CCCNc1ccc(C#N)cc1NC(=O)c1ccncc1F	96449589	PXEVNCCARPZAMN-UHFFFAOYSA-N	298.321	3.167	30	40	CGEB	
N#CCc1ccc(NC(=O)Nc2ccc(O)cc2)cc1	97101226	KEWVELJZCXORQT-UHFFFAOYSA-N	267.288	3.102	30	40	CGEB	
CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	12636976	AGXCGBRUCXUNAZ-SXGWCWSVSA-N	282.295	3.407	30	40	CGEB	biogenic
CCCCc1c(C)[n+]([O-])c(C)n1[C@H]1CCCC/C1=N\O	5421388	UUWHDUUOYCGCMB-XERWBJCMSA-N	279.384	3.026	30	40	CGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O	1713126	VYGBDEJXWHUVKT-YVLHZVERSA-N	295.338	3.377	30	40	CGEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1	8125608	CDLHNEJEGQRJPI-UHFFFAOYSA-N	266.300	3.014	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)NC2CCCCCC2)c1	32657964	ZTXGFLAYLQMVPI-ZHACJKMWSA-N	268.360	3.410	30	40	CGEB	
O=C1CCCc2c1n(C[C@H]1CO1)c1c(Cl)cccc21	504053	ZTQPQKIDGCATLC-VIFPVBQESA-N	275.735	3.213	30	40	CGEB	
NC1=C(c2ccccc2)C(=O)CN1c1cccc(Cl)c1	3181256	VFIQTFDWBBIQOI-UHFFFAOYSA-N	284.746	3.057	30	40	CGEB	
Cc1csc([C@@H](C#N)C(=O)c2ccccc2F)n1	1238779	CLJVURZTUAAWOB-JTQLQIEISA-N	260.293	3.081	30	40	CGEB	
COc1ccccc1NC(=S)N/N=C1\C=C(C)CC1	34882532	OHTQGWPYWSYUDB-WJDWOHSUSA-N	275.377	3.078	30	40	CGEB	
CCCCCc1nnc(N[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)s1	100950475	SCSMHRULPPGBNQ-YXFNDJLDSA-N	294.424	3.311	30	40	CGEB	
C/C(CC(=O)c1ccccc1)=N\NC(=N)c1ccccc1	100385835	ROKGWMLUFAQNQQ-CPNJWEJPSA-N	279.343	3.250	30	40	CGEB	
Oc1ccccc1/C=N\N=C\CCc1ccccc1	104099055	MZTZFSDMDKIZDC-HUPOLGGESA-N	252.317	3.430	30	40	CGEB	
CCN(CC)C(=O)c1ccc(COc2ccccc2C#N)o1	48181000	PZZSPNHCLZOSAS-UHFFFAOYSA-N	298.342	3.212	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2s1	12738723	PNCDJVCKQGOWQB-SECBINFHSA-N	278.402	3.079	30	40	CGEB	
N#Cc1c(Cl)cc(C(=O)N2CCCC2)cc1Cl	59842983	BLMNBIDEVDHFGG-UHFFFAOYSA-N	269.131	3.101	30	40	CGEB	
CCCCCCCCCCCC(=O)N[C@H](C)C(=O)O	100921954	UYTOHYBIBPDOKX-CYBMUJFWSA-N	271.401	3.497	30	40	CGEB	
CCN(CC)c1ccc(/C=C/C(=O)c2cnn(C)c2)cc1	6241382	PWDQVDDAJNYBAO-DHZHZOJOSA-N	283.375	3.162	30	40	CGEB	
CC(=O)Oc1cc2oc(=O)c(N=[N+]=[N-])cc2cc1Cl	72219799	NYLBYDXRBBLYIT-UHFFFAOYSA-N	279.639	3.314	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3cccnc3)c2c1C	4860189	PXFMWWQNDVLTJF-CNHKJKLMSA-N	283.360	3.149	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1	7434213	WPZBQURCCQWKTE-JTQLQIEISA-N	290.319	3.102	30	40	CGEB	
Cc1cc(C)cc(N/C(N)=N/Cc2ccc(O)c(F)c2)c1	95964067	NXZQYDOHDMLTII-UHFFFAOYSA-N	287.338	3.075	30	40	CGEB	
N#Cc1ccc(CCC(=O)Nc2nc3c(s2)CCC3)cc1	25769195	MAOYJRFULGMHLF-UHFFFAOYSA-N	297.383	3.075	30	40	CGEB	
C=CCN(CC=C)c1ccc(C(F)(F)F)cc1N	42783209	LSYKHRALRARPJB-UHFFFAOYSA-N	256.271	3.466	30	40	CGEB	
CN(C)[C@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1	78617727	LAECMBREBPHUMR-ZDUSSCGKSA-N	297.324	3.107	30	40	CGEB	
N#Cc1ccccc1-c1ccc(CN2CCOCC2)cc1	12978740	QCWCZJHLJHUGCU-UHFFFAOYSA-N	278.355	3.057	30	40	CGEB	
N#Cc1ccc(Cn2c(=O)oc3cc(Cl)ccc32)cc1	6590119	VKPISWKVDNWCQV-UHFFFAOYSA-N	284.702	3.168	30	40	CGEB	
C=CCCC(=O)c1ccc(OCCN2CCCC2)cc1	575358994	MAPANOIDPNCBPG-UHFFFAOYSA-N	273.376	3.310	30	40	CGEB	
O=C1[C@@H]2C3=C(CCCC3)[C@H]1[C@H]1C(=O)C=C3CCCC[C@@]321	4557431	VBRRZGIQBUMTMW-LISAXSMJSA-N	268.356	3.371	30	40	CGEB	
C#CCNC(=O)c1cc(-c2cccs2)nc2ccccc12	12746218	AAGQJJPJKQXLRD-UHFFFAOYSA-N	292.363	3.326	30	40	CGEB	
CCOc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)c(O)c1	100344931	NVLYTLOZXPIQPT-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\c2ccccc2)c([N+](=O)[O-])c1	104069886	IYMKCOHANMHPFF-ZROIWOOFSA-N	271.232	3.254	30	40	CGEB	
CC[C@H]1S/C(=N\c2ccc(Br)cc2)NC1=O	6870746	HPSHQKXHRSEHCD-SECBINFHSA-N	299.193	3.078	30	40	CGEB	
COc1ccc(C/N=C(\S)NC2CCCCC2)cc1	7571554	OUJBACMWBNSDDE-UHFFFAOYSA-N	278.421	3.403	30	40	CGEB	
CCN(C(=O)C1CCC1)[C@H](C)c1ccc(C#N)cc1	71868114	FKPBVLHXZVUMBJ-GFCCVEGCSA-N	256.349	3.268	30	40	CGEB	
C[C@@H](NC(=O)c1ccccc1)c1cccc(C#N)c1	75267312	WXUNQETXCWNTOZ-GFCCVEGCSA-N	250.301	3.049	30	40	CGEB	
C=CCCC(=O)N[C@@H]1CCN(Cc2ccccc2)[C@H](C)C1	79558302	OLKHVIWAARTYGR-NVXWUHKLSA-N	286.419	3.122	30	40	CGEB	
C=CCNC(=S)Nc1nc(C)c(Cl)cc1Cl	223918062	MOCPOBXCQQXTAU-UHFFFAOYSA-N	276.192	3.169	30	40	CGEB	
COc1cccc([C@H](C#N)NC(=O)OCc2ccccc2)c1	96295511	LTMZAHYGAFBUQK-INIZCTEOSA-N	296.326	3.186	30	40	CGEB	
N#CCCN(Cc1c(F)cccc1F)CC1CC1	93091587	NQQNXBSTKJTHMM-UHFFFAOYSA-N	250.292	3.090	30	40	CGEB	
C=CCCC(=O)N1CCC(Oc2ccncc2Cl)CC1	390825900	ODUDWPHFHKENDT-UHFFFAOYSA-N	294.782	3.071	30	40	CGEB	
CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O	543491	YUKRTBNXGSNMIW-NVNXTCNLSA-N	284.267	3.130	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)Cc2cccnc2)c1C	419684	OEYGRTNGPQGBEP-OAHLLOKOSA-N	279.343	3.019	30	40	CGEB	
Cc1c(/C=C/C(=O)c2cccc(OC(F)F)c2)cnn1C	6527492	NTYWQTLMIYKARK-VOTSOKGWSA-N	292.285	3.226	30	40	CGEB	
Cc1cc(=O)oc2c(C(=O)/C=C/c3ccco3)c(O)ccc12	4648792	GMDPLDDAFWUMMY-GQCTYLIASA-N	296.278	3.296	30	40	CGEB	
N#CCSc1nc2sccc2c(=O)n1-c1ccccc1	6907527	RSLNJQQEHGQWOO-UHFFFAOYSA-N	299.380	3.063	30	40	CGEB	
COc1cc(C#N)ccc1OCc1nc2ccccc2o1	9460411	AAOYVRAGRMMBDL-UHFFFAOYSA-N	280.283	3.287	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1cc(F)ccc1F	7754885	UBNVKAKUWVKERS-CQSZACIVSA-N	298.358	3.111	30	40	CGEB	
Cc1cc(C)c(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)c1	409107184	VODUNMWCHAMYLG-RQZCQDPDSA-N	284.319	3.361	30	40	CGEB	
N#CC1(NC(=O)CCc2cc(Cl)cs2)CCCC1	69896163	NNDQIOCGMKYMPF-UHFFFAOYSA-N	282.796	3.287	30	40	CGEB	
C=CCc1c(C)nc(C)nc1Nc1ccc(C(=O)O)cc1	40556503	QGASYASTAXNCGO-UHFFFAOYSA-N	283.331	3.264	30	40	CGEB	
CCOCCn1c(C#N)cc(N)c1Oc1ccccc1C	225879680	KWJXXOLKJDYNJT-UHFFFAOYSA-N	285.347	3.079	30	40	CGEB	
CC(C)(C)c1nc(C#N)c(NCCOc2ccccc2)o1	96346476	MBCUYOHRUBPTOZ-UHFFFAOYSA-N	285.347	3.335	30	40	CGEB	
CN(CCC#N)c1ccc(/C=N/Nc2ccccc2)cc1	16188495	HXTLFWUDYKQXRT-XMHGGMMESA-N	278.359	3.482	30	40	CGEB	
C=CC/N=C(/NCC[C@@H]1CNc2ccccc21)SCC	16693614	TTYBWKWKPVDYRA-CYBMUJFWSA-N	289.448	3.471	30	40	CGEB	
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N	4905310	CZDQBQPGKXHNLW-UHFFFAOYSA-N	267.288	3.103	30	40	CGEB	
C#CCOc1ccc([C@@H]2CC(=O)Nc3ccsc32)cc1	12361986	MSLWEOOAQXUPKJ-ZDUSSCGKSA-N	283.352	3.234	30	40	CGEB	
Cc1cc(C#N)c(C)n1-c1ccc(Cl)c(C(=O)O)c1	223716700	WRWPTSUQEAJLFO-UHFFFAOYSA-N	274.707	3.317	30	40	CGEB	
N#Cc1cccc(OCc2noc(-c3ccsc3)n2)c1	32788825	CAZLXMKHPPIMPZ-UHFFFAOYSA-N	283.312	3.249	30	40	CGEB	
Cc1nc2ccccc2n1C(=O)C#Cc1ccccc1	497615	IXYUYQOCWWACCY-UHFFFAOYSA-N	260.296	3.037	30	40	CGEB	
Cc1c(O)ccc2c1O/C(=C/c1ccc3c(c1)OCO3)C2=O	2127366	AWXYMGVAGFPRNB-VIZOYTHASA-N	296.278	3.046	30	40	CGEB	
N#Cc1cccc(OCC(=O)NC2CCCCCCC2)c1	36803535	XDUNELOMVHXCEM-UHFFFAOYSA-N	286.375	3.166	30	40	CGEB	
N#CC1(C(=O)N2CCO[C@@H](c3ccccc3)C2)CCCCC1	71824426	HQKFOXPOFRLGGO-MRXNPFEDSA-N	298.386	3.061	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)CCCc1ccc(C)s1	89941946	IWNUGAOFVMZNDF-AWEZNQCLSA-N	264.394	3.188	30	40	CGEB	
CCCC[C@H](O)C#Cc1cc(Cl)ccc1OC	95631557	LWSOMOOUPHQLOR-ZDUSSCGKSA-N	252.741	3.251	30	40	CGEB	
CN(C(=O)CC#N)c1ccc(-c2ccccc2)cc1	195567496	KPFBYVJTAZKKOX-UHFFFAOYSA-N	250.301	3.230	30	40	CGEB	
O=[N+]([O-])c1ccccc1N/N=C/Cc1ccccc1	6047472	XKBZXEKNNXIPHP-RVDMUPIBSA-N	255.277	3.235	30	40	CGEB	
O=C(O)/C=C/C(=N\Nc1ccccc1)c1ccccc1	18203360	NOPCMQGSHNOCKQ-OBMWWMMPSA-N	266.300	3.144	30	40	CGEB	
C/C(=N\N(c1ccccc1)c1ccccc1)C(=O)O	5592207	IAQHZVFSUPXHKJ-FOWTUZBSSA-N	254.289	3.285	30	40	CGEB	
COc1cccc(-c2nc(SC)nc(Cl)c2C#N)c1	1611407	NUVVEHIZUGPZHQ-UHFFFAOYSA-N	291.763	3.399	30	40	CGEB	
C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CCC[C@H]1C	102183732	KZKBIQPJGJENQH-XUJVJEKNSA-N	256.349	3.113	30	40	CGEB	
CCCCCCCCSc1ncnc2c1ncn2CO	1657383	MWYHIWJIMBWASP-UHFFFAOYSA-N	294.424	3.229	30	40	CGEB	
CC[S@@+](C)CCOC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	8614529	SASXFTPTKAVVSQ-JCGVRSQUSA-N	271.446	3.036	30	40	CGEB	
N#Cc1cccc(COc2ccc(N)cc2Cl)c1	19435972	BSGKTALOSUPRCT-UHFFFAOYSA-N	258.708	3.373	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(C=O)(c2ccccc2)CC1	39129161	BTKCZXDNMLFMTL-UHFFFAOYSA-N	289.375	3.154	30	40	CGEB	
C=CCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C	15566155	CNDSNDIKVJMBEN-UHFFFAOYSA-N	272.323	3.149	30	40	CGEB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)c1cccc(O)c1	7909538	HFRKJBNABMPUKG-MDZDMXLPSA-N	290.322	3.474	30	40	CGEB	
C=CCOC(=O)c1ccccc1NC(=O)c1ccsc1	8327543	YQYZLJJNTAHXRF-UHFFFAOYSA-N	287.340	3.343	30	40	CGEB	
N#Cc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1F	89800242	DFJFWTMCTTVRJS-IZZDOVSWSA-N	279.270	3.225	30	40	CGEB	
COc1ccc(/C=N/c2nc3ccccc3[nH]2)cc1OC	67191193	ZBUGBUXQGXTFMN-LICLKQGHSA-N	281.315	3.331	30	40	CGEB	
N#Cc1ccc(F)c(Cn2cnc(-c3ccccc3)n2)c1	98010363	JKOANNABZXPGIZ-UHFFFAOYSA-N	278.290	3.004	30	40	CGEB	
C=CC12CCN(CC1)[C@@H]([C@H](O)c1ccnc3ccccc13)C2	255188542	KKAXKCAVAOUING-QZTJIDSGSA-N	294.398	3.309	30	40	CGEB	
C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccc(CC)o1)C2	251748285	ADGCVPVRGKWPKW-MAZHCROVSA-N	261.365	3.007	30	40	CGEB	
N#CCc1ccc(OC(=O)c2cccnc2Cl)cc1	153005	MMWLJJHFYIVPRG-UHFFFAOYSA-N	272.691	3.020	30	40	CGEB	
O=C1N/C(=N/c2ccccc2F)S/C1=C\c1cccnc1	8435824	ZMZAKFXISTUENW-JYRVWZFOSA-N	299.330	3.112	30	40	CGEB	
N#Cc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1	30303500	GQPWISUOJXGGDD-UHFFFAOYSA-N	282.368	3.425	30	40	CGEB	
COc1cc(O)cc(O)c1C(=O)/C=C\c1ccccc1	28537782	NYSZJNUIVUBQMM-FPLPWBNLSA-N	270.284	3.003	30	40	CGEB	
Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N	794373	NCYFANLOHWSIMS-UHFFFAOYSA-N	292.260	3.345	30	40	CGEB	
Cc1ccc(F)c(NC(=O)c2cccc(C#N)c2)c1	20298383	GZFVHDBZADPYHD-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
COc1ccc(C(=O)[C@@H](C#N)c2ccccc2)cc1	47524	AEOQCFBLOHGDLR-HNNXBMFYSA-N	251.285	3.185	30	40	CGEB	
O=[N+]([O-])c1ccc(NN=C2C3CCC2CC3)c([N+](=O)[O-])c1	4972840	HKNWTYYGWLIXJR-UHFFFAOYSA-N	290.279	3.091	30	40	CGEB	
c1ccc2c(c1)OCC/C2=N\N=C1/CCOc2ccccc21	6864670	QDWWIKTUFXUCDH-MXWIWYRXSA-N	292.338	3.445	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2cc(O)ccc2O)cc1	8616557	FUQGIYDZGLORRC-YWEYNIOJSA-N	270.284	3.003	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cn1	44027441	PEPDNLFNWXGPKI-GORDUTHDSA-N	264.687	3.109	30	40	CGEB	
CCCCCCCCCCCCC1C(=O)NC(=O)NC1=O	104101527	ICHHDUSDQACNKS-UHFFFAOYSA-N	296.411	3.280	30	40	CGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)OCc1cccc(C#N)c1	12790197	NJPXFIUJOSZABE-LBPRGKRZSA-N	299.301	3.208	30	40	CGEB	
N#Cc1cccc(CSc2ncc3ccccn23)c1	10535015	NZIZHYZMVZSVDT-UHFFFAOYSA-N	265.341	3.498	30	40	CGEB	
CN(c1ccc(C#N)c(C(F)(F)F)c1)C1CCOCC1	36321132	FMCFWDXKHQJNIY-UHFFFAOYSA-N	284.281	3.192	30	40	CGEB	
CC[C@@H](C)n1c(S[C@H](C)C#N)nc2ccccc2c1=O	3410481	XQKDWOZTCSCTKC-GHMZBOCLSA-N	287.388	3.372	30	40	CGEB	
O/N=C/c1ccn(-c2ccc(Br)cc2)c1	15923787	JOABHPBLGYAXBE-NTUHNPAUSA-N	265.110	3.048	30	40	CGEB	
O=S(=O)(/N=C(\O)CCCC1CCCC1)c1ccccn1	97010618	UVGLKBSIURMYBM-UHFFFAOYSA-N	296.392	3.087	30	40	CGEB	
CO[C@]1(C)C[C@H](Nc2ncc(C#N)cc2Cl)C1(C)C	75064496	MMIFXUPOFYSFHE-SMDDNHRTSA-N	279.771	3.222	30	40	CGEB	
O=C1C/C(=N/Nc2ccc(Cl)c(Cl)c2)CCO1	68605328	AQBNJUZTVPVTPY-OVCLIPMQSA-N	273.119	3.098	30	40	CGEB	
CC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccco1	20528555	OEEQYCSXFQYANO-WBMJQRKESA-N	270.284	3.218	30	40	CGEB	
CC(=O)C1=C(C)N(c2ccccc2)C(=O)N[C@@H]1c1ccco1	408732777	YTSPVRAXHXBKGC-MRXNPFEDSA-N	296.326	3.414	30	40	CGEB	
CCOC(=O)c1ccccc1/N=C\c1ccccc1O	44835710	LMLMAMKUGATGPZ-BOPFTXTBSA-N	269.300	3.320	30	40	CGEB	
C=C(Br)COc1cc(C)cc(C)c1C=O	96526221	UHWADVFKMXRROX-UHFFFAOYSA-N	269.138	3.403	30	40	CGEB	
N#CCNc1ccc(Cc2ccc(NCC#N)cc2)cc1	255186963	AICFYUIDXUBYRB-UHFFFAOYSA-N	276.343	3.148	30	40	CGEB	
Ic1ccc(/N=C/c2ccc[nH]2)cc1	46195	YYRLGWJGACBZDS-RIYZIHGNSA-N	296.111	3.370	30	40	CGEB	
CC1(C)OB(c2cnc(Cl)c3ccsc23)OC1(C)C	307088925	UKOSALBSFRHSCZ-UHFFFAOYSA-N	295.600	3.249	30	40	CGEB	
CCOCC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	5575711	HSACGLUVQLFTCA-VIFPVBQESA-N	272.131	3.206	30	40	CGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(CC#N)cc1	15030219	ORAHWLIQLCSUJU-LBPRGKRZSA-N	298.317	3.298	30	40	CGEB	
COc1ccc(/C=N\c2ccccc2C(=O)O)cc1	17159945	SZIDPRXJWMIIJF-YBEGLDIGSA-N	255.273	3.144	30	40	CGEB	
C=CCCC(=O)NC[C@H](O)c1cc(-c2ccco2)cs1	1775968088	IVTUYYZLMNABDF-LBPRGKRZSA-N	291.372	3.124	30	40	CGEB	
Cc1cc(C(=O)O)ccc1NC1=CC(=O)CC(C)(C)C1	526958	FINHGDSSBDCBIF-UHFFFAOYSA-N	273.332	3.378	30	40	CGEB	
N#Cc1cccc(NCc2ccc(-n3cccn3)cc2)c1	25603463	KCDVLJYIOCSBNE-UHFFFAOYSA-N	274.327	3.356	30	40	CGEB	
N#Cc1ccccc1NC(=O)c1cc(F)cc(F)c1	12766334	GDSLBZWFJPHLNE-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C[C@@H](C/N=C\c1ccccc1O)/N=C\c1ccccc1O	100026625	RURPJGZXBHYNEM-MUTIGDGESA-N	282.343	3.024	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1C	49896054	BMVQFQKLCDLPHN-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	5458076	XMHBSZAFQRSPSP-LLVKDONJSA-N	268.291	3.188	30	40	CGEB	
N#Cc1cccc(/C=C/c2ccc([N+](=O)[O-])cn2)c1	95964519	RMMFJIKYUZXEOT-SNAWJCMRSA-N	251.245	3.032	30	40	CGEB	
Cc1ncsc1C(=O)OC[C@@H](C#N)Cc1cccs1	89302459	GRKXWXLKNQLIPN-SNVBAGLBSA-N	292.385	3.052	30	40	CGEB	
N#Cc1cc(F)ccc1COc1ccccc1-c1nc[nH]n1	89821230	ZHTLJJCXCQXMPW-UHFFFAOYSA-N	294.289	3.061	30	40	CGEB	
COc1cc(C(=O)/C=C/c2nccn2C)ccc1SC	78403081	OERDBSHWCDITJS-FNORWQNLSA-N	288.372	3.047	30	40	CGEB	
CCN(CCC#N)C(=O)Nc1cccc(CSC)c1	78582124	HEEPINMLDDSAJH-UHFFFAOYSA-N	277.393	3.317	30	40	CGEB	
CCOc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1	514251804	DANJRWPYEIUCPA-UHFFFAOYSA-N	282.576	3.038	30	40	CGEB	
O=C(O[C@H]1CCC=CCC/C1=N\O)c1ccccc1	17723066	GPAOCFSAKJIUFQ-VGDKMEOISA-N	259.305	3.172	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/c2ccc(NC(C)=O)cc2)cc1	17971758	DQSUZJDLUSLYMY-WOJGMQOQSA-N	295.342	3.354	30	40	CGEB	
C=CCNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	2862558	LCIXEOGIJJEWPO-GFCCVEGCSA-N	261.365	3.054	30	40	CGEB	
CC[C@H](NC(=O)C1(C#N)CCCC1)c1ccccc1	50197523	MMOZXWAOMVQDAR-AWEZNQCLSA-N	256.349	3.338	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)c1cnc2ccccc2n1	30523350	KADJIIXXBMJHDX-UHFFFAOYSA-N	274.327	3.138	30	40	CGEB	
CCC/C(C)=N/Nc1nnc2c3ccccc3n(C)c2n1	482680	WNUHQNWRKYFWTQ-LICLKQGHSA-N	282.351	3.104	30	40	CGEB	
CC[C@H](CC#N)NC(=O)c1cccc(Cl)c1Cl	54177141	IEBDIZDPUQGREE-MRVPVSSYSA-N	271.147	3.415	30	40	CGEB	
C(/C=N/OCc1ccccc1)=N\OCc1ccccc1	1748277	SVMAVPSINBSXHX-JYFOCSDGSA-N	268.316	3.392	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)Cc1c[nH]c2ccccc12	58406145	UMGUHMRCONJQAP-UHFFFAOYSA-N	296.292	3.287	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@H]1[C@@H]1c3ccccc3[C@@H]2[C@@H]2C=CC=C[C@@H]21	103868865	IGIDRQQILBWOJD-VPLSAVARSA-N	288.346	3.180	30	40	CGEB	
C#CCC(C)(C)OC[C@H](O)CN1C(C)(C)CCCC1(C)C	28295162	FBOMHKMZTKNPNE-OAHLLOKOSA-N	295.467	3.209	30	40	CGEB	
CC[C@]1(C)Oc2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2O1	97104375	HMOFEVULXKXQOA-MRXNPFEDSA-N	297.314	3.036	30	40	CGEB	
Cc1ccc(F)cc1C(=O)Nc1ccc(C#N)c(C#N)c1	75144213	PVXFHELQFXVPRF-UHFFFAOYSA-N	279.274	3.130	30	40	CGEB	
O=S(=O)(OC12CC3CC(CC(C3)C1)C2)c1ccccc1	408731486	KZENKQFYCAUKOS-UHFFFAOYSA-N	292.400	3.361	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1CCCCCC1	225872451	QAJYFQOLPDGIAF-LBPRGKRZSA-N	260.385	3.293	30	40	CGEB	
COC1(OC)CC(C#N)(c2cccc3ccccc23)C1	96509044	BJDCGKAYUNNFQX-UHFFFAOYSA-N	267.328	3.384	30	40	CGEB	
Cc1c(C#N)c(=O)oc2c(Br)cc(Cl)cc12	57775	WEEBCFNJANPVHG-UHFFFAOYSA-N	298.523	3.389	30	40	CGEB	biogenic
COc1ccc(COc2nc(Cl)c(C#N)cc2F)cc1	223913581	SHWYVHBDJKHOHW-UHFFFAOYSA-N	292.697	3.333	30	40	CGEB	
CO/N=C1\C[C@H](C)Cc2nnc(-c3ccccc3)cc21	5696415	JZPWLDSMRBRIEB-JVRXMHAUSA-N	267.332	3.076	30	40	CGEB	
CO/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	12775985	LMYVXRNZIMHRES-WOJGMQOQSA-N	299.326	3.033	30	40	CGEB	
CCCCCCCCCCCCNC(=S)NCCO	100933994	YXIISJAHDGDYSZ-UHFFFAOYSA-N	288.501	3.364	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2scnc2Cl)n1	48308852	AQTJSJNQYVCYPG-ZCFIWIBFSA-N	283.765	3.052	30	40	CGEB	
N#CCCSc1ncnc2c1oc1ccccc12	2400935	QZAOIIJMHYXTCZ-UHFFFAOYSA-N	255.302	3.382	30	40	CGEB	
C=CCNC(=O)/C(=C/c1ccco1)c1ccccc1	408876891	OPXFJMXSQSXPRZ-NTCAYCPXSA-N	253.301	3.122	30	40	CGEB	
CCCOc1c(Br)cc(F)cc1C#N	225285531	VFJJZQRYAGHZSP-UHFFFAOYSA-N	258.090	3.249	30	40	CGEB	
CN(C)c1ccc(/C=N/OC(=O)c2ccc(F)cc2)cc1	42665	DYRQNMFGWJSQBC-WOJGMQOQSA-N	286.306	3.083	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C\c1ccco1	16919215	DPNAEBUUDXMHIW-GOBHWCIESA-N	277.667	3.294	30	40	CGEB	
N#C[C@@H](CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2	42985	YNWIUNXEJAHKRG-CYBMUJFWSA-N	297.285	3.435	30	40	CGEB	
N#CC1(C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)CCCC1	76918513	NJFMZADGLHYSMX-KBPBESRZSA-N	288.778	3.396	30	40	CGEB	
CCN(CC(=O)Nc1ccc(C#N)cc1)C1CCCCC1	3279650	LRGYPCNQNFYFEW-UHFFFAOYSA-N	285.391	3.151	30	40	CGEB	
CC[C@]1(C)N/C(=N/c2cccc3ccccc23)OC1=O	58343224	YHYCZBWPQVRYNM-INIZCTEOSA-N	268.316	3.142	30	40	CGEB	
NO[S@](=O)c1ccc(/N=C\C=C/c2ccccc2)cc1	104334704	XKTRMIWBEAXGAU-OSMIMABQSA-N	286.356	3.015	30	40	CGEB	
CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)COS(=O)(=O)c1ccccc1	100645076	FBAIKXSLFQAMNB-KXJBCISLSA-N	292.400	3.074	30	40	CGEB	
C=CCNc1nc(-c2ccco2)cc(C(F)(F)F)n1	36613397	XVHQEBHYCXSQIK-UHFFFAOYSA-N	269.226	3.353	30	40	CGEB	
C=C[C@H](C)NC(=O)N(C)Cc1ccc(Cl)c(F)c1	89894452	ISZSGUWRSYTHSB-VIFPVBQESA-N	270.735	3.195	30	40	CGEB	
FC(F)(F)c1nnc(S)n1/N=C/C=C/c1ccccc1	6060182	FUQOFZJLWXPMGF-LHQXNBGVSA-N	298.293	3.133	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1ccccc1OC	225883133	ILDFSGDJXMKHKD-UHFFFAOYSA-N	271.320	3.153	30	40	CGEB	
CCO[C@H](C)OCC#Cc1cccc(Cl)c1C	95631570	FJEPMNUYHZAPKS-LBPRGKRZSA-N	252.741	3.399	30	40	CGEB	
C=C(Br)Cc1cc(F)c(OC)cc1F	953039230	VFAUJMRJRADATN-UHFFFAOYSA-N	263.081	3.425	30	40	CGEB	
CC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1	5601726	ADIABJRCZSTLTI-WJDWOHSUSA-N	295.294	3.450	30	40	CGEB	
Cc1ccc2c(c1)C(=O)C=C(c1ccccc1)S2(=O)=O	1686379	CICRGFFOMNSRGM-UHFFFAOYSA-N	284.336	3.006	30	40	CGEB	
O=C(O)c1cc(N/N=C/c2ccco2)ccc1Cl	4923864	DHQQMHMJRGEPPN-VGOFMYFVSA-N	264.668	3.077	30	40	CGEB	
C=C(C)CSc1nnc(-c2ccncc2)n1CCC	40460766	MTHZJVJTDHFFHV-UHFFFAOYSA-N	274.393	3.418	30	40	CGEB	
NC(N)=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	22865015	YNZSBXXTHWMIGI-UHFFFAOYSA-N	287.175	3.022	30	40	CGEB	
N#Cc1c(-c2ccccc2O)c(-c2ccccc2)c[nH]c1=N	408978337	IHLSJDQCERDYTL-UHFFFAOYSA-N	287.322	3.405	30	40	CGEB	
CCOc1cc2c(cc1/C=N\c1ccc(O)cc1)OCO2	409102464	ABLOZPNDFFBFEK-MFOYZWKCSA-N	285.299	3.270	30	40	CGEB	
N#Cc1c(Cl)nsc1N1CCOc2ccccc2C1	44977160	MMAUAGPYPOTJPP-UHFFFAOYSA-N	291.763	3.067	30	40	CGEB	
N#Cc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1	47798605	SLFPTTJLIVZYHO-UHFFFAOYSA-N	291.398	3.448	30	40	CGEB	
CC/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1	5385051	SUXKRFZQTQJHFB-XDJHFCHBSA-N	292.346	3.079	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1	7343319	IDTRWTWINRMBAH-GZTJUZNOSA-N	280.331	3.028	30	40	CGEB	
O=[N+]([O-])C(/C=N/c1ccccc1O)=C/Nc1ccccc1O	103889257	NZPHMFNIALMFGE-ATELFFGISA-N	299.286	3.030	30	40	CGEB	
N#Cc1cccc(COc2cc(F)ccc2[N+](=O)[O-])c1	7005442	BOCKJPOZELEVOF-UHFFFAOYSA-N	272.235	3.185	30	40	CGEB	
CSCc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1	41493693	KLVQVLPXPOJNJY-CQSZACIVSA-N	282.368	3.435	30	40	CGEB	
O=C1/C(=C/c2ccco2)Oc2cc(OC(=O)C3CC3)ccc21	527590	NMZITIWNWQJICV-NVNXTCNLSA-N	296.278	3.211	30	40	CGEB	
COc1ccccc1[C@H](CC#N)c1ccc2c(c1)OCO2	169019	GIHGETKYNSTIDS-CYBMUJFWSA-N	281.311	3.469	30	40	CGEB	
C=CCNC(=O)Nc1cc2cccnc2c2ncccc12	6303778	WQAJWAHWSXORCB-UHFFFAOYSA-N	278.315	3.091	30	40	CGEB	
Cc1ccoc1C(=O)[C@@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	106867756	NVIJAAFZQXYZSO-XUXIUFHCSA-N	285.343	3.306	30	40	CGEB	
CCCCCCCS(=O)(=O)c1nc2ccccc2[nH]1	50704697	XAYBQTIOWTUMOV-UHFFFAOYSA-N	280.393	3.307	30	40	CGEB	
C#CCO[S@](=O)OCCCCCCCCCC	104182085	WBQWMTLXVMQEDS-QGZVFWFLSA-N	260.399	3.372	30	40	CGEB	
O=C(/C=C/c1cnc(-c2ccccc2)nc1)c1cccnc1	48332339	COXQVZVGYXODFE-CMDGGOBGSA-N	287.322	3.435	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc(F)cc2F)c1	3518725	FUWHQZFPJNURAK-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C=CCCCNc1cc(OC)c(OC)c(OC)c1	71275323	PTASZNZBKDMYQW-UHFFFAOYSA-N	251.326	3.091	30	40	CGEB	
Oc1cccc(/C=N/Nc2ncc(Cl)cc2Cl)c1O	6480277	YZWYKPSWUSQKTR-FZSIALSZSA-N	298.129	3.246	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)N[C@H](C)CC	408708095	UTZNTIDQUJPRAV-CQSZACIVSA-N	284.444	3.158	30	40	CGEB	
CC(C)(C)OC(=O)N[C@]1(CC=O)CC[C@H]2C[C@@H]1C2(C)C	72482008	KXCBNLCSEZKOKY-OZVIIMIRSA-N	281.396	3.295	30	40	CGEB	
C=C(Br)CNC(=O)Nc1ccc(C)s1	75412190	GWFUQHWTTLTVFW-UHFFFAOYSA-N	275.171	3.087	30	40	CGEB	
C=CCN1CCC[C@]12CCCN(C(=O)Nc1ccccc1)C2	96214773	OAXBTLFLFVZSRJ-SFHVURJKSA-N	299.418	3.335	30	40	CGEB	
CCC/C=C/C(O)=N/S(=O)(=O)c1ccc(C)s1	96409050	RLKWUBQNTGWYCJ-AATRIKPKSA-N	273.379	3.058	30	40	CGEB	
CC1(C)CN(C(=O)OCc2ccccc2)CC[C@@H]1C#N	953067614	NOKMWNNILXDCSW-CQSZACIVSA-N	272.348	3.195	30	40	CGEB	
Cc1nnc(C)c2c(C)n(/N=C/c3ccccc3O)c(C)c12	520068	DAGGDLUMQDYGAL-GIJQJNRQSA-N	294.358	3.253	30	40	CGEB	
C=CCN1C[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C	5377010	GCJXHLAUPMDQPQ-IJEWVQPXSA-N	273.376	3.128	30	40	CGEB	
Cc1ccc(-n2nc(C)c(/C=N/c3cc(C)on3)c2O)cc1	8319222	XDLKHQKWSUMIBU-RQZCQDPDSA-N	296.330	3.242	30	40	CGEB	
Cc1ccc(/N=C2/c3ccccc3C(=O)[C@H]2[N+](=O)[O-])cc1C	100048968	IUKDWZCHNGRLBG-UKJPIOLTSA-N	294.310	3.266	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2ccc(F)c(Cl)c2)cc1	53157994	NYZRCBREBQIOCO-UHFFFAOYSA-N	288.709	3.281	30	40	CGEB	
Oc1ccc(Br)cc1/C=N\N=C\c1ccco1	104098813	GRIIXCQXBHLFGN-UFSWOOAPSA-N	293.120	3.201	30	40	CGEB	
CC(C)[C@@H](Sc1ccccc1)C(=O)/N=C1/NCCS1	60372969	SCZNKTKMTMPXHZ-GFCCVEGCSA-N	294.445	3.022	30	40	CGEB	
COc1ccccc1C[C@@H](C)Nc1ncccc1C#N	48566272	PLUGMTUBDGGQIR-GFCCVEGCSA-N	267.332	3.005	30	40	CGEB	
COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1	4149620	JXAQHAIRDVJFQC-LICLKQGHSA-N	296.330	3.026	30	40	CGEB	
COC(=O)c1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1	5560545	MCDMYLGBNQDNHS-VYBPFTPOSA-N	274.364	3.070	30	40	CGEB	
Cc1ccc(C[C@@H](C#N)Sc2nnc(C3CC3)n2C)cc1	7427011	ATRZZMVCCKCHSS-AWEZNQCLSA-N	298.415	3.228	30	40	CGEB	
CCC[C@H](C#N)NC(=O)c1cc(C(CC)CC)no1	96423638	MKJNHKXDQNNZPA-LLVKDONJSA-N	263.341	3.000	30	40	CGEB	
CCCCCCCNC(=O)c1cc(OC)cc(OC)c1	98050440	HWTSRLPRWVVPQS-UHFFFAOYSA-N	279.380	3.404	30	40	CGEB	
CN1C(=O)/C(=C/c2cccn2C)SC1=Nc1ccccc1	409095308	BUZPENZNJRZAIS-NRJQLOSLSA-N	297.383	3.259	30	40	CGEB	
CCc1ccc(NC(=O)[C@@H]2CCCO[C@H]2CC)c(C#N)c1	521394045	SKNUKRCXNCJSMC-ZBFHGGJFSA-N	286.375	3.264	30	40	CGEB	
CC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(C)=O	4235461	KPMQGFDTXLVHES-UHFFFAOYSA-N	271.238	3.179	30	40	CGEB	biogenic
CCCCCCCCc1c(C(=O)O)cc(O)c(O)c1O	42784497	FGNCKKAUGPSCJW-UHFFFAOYSA-N	282.336	3.405	30	40	CGEB	
CCCCCn1nc(Cc2ccccc2)c(C#N)c1N	225836032	AOVLTSSDVZKADF-UHFFFAOYSA-N	268.364	3.118	30	40	CGEB	
C=C(Br)Cc1cc(F)c(F)c(OC)c1	95731193	WJRCUBFTQITKHY-UHFFFAOYSA-N	263.081	3.425	30	40	CGEB	
C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccsc3)C2)C1	96048194	IXVCEQIXGZTTJV-CVEARBPZSA-N	293.432	3.074	30	40	CGEB	
C=CCc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1OC	13670923	VURDEBJLDVPZGI-CYBMUJFWSA-N	273.376	3.296	30	40	CGEB	
COc1cccc(CNc2cccc(F)c2C#N)c1	7906501	QFGHXZOOUHYABB-UHFFFAOYSA-N	256.280	3.318	30	40	CGEB	
C=CCNC(=O)CSc1nc(C)c(C)n1C1CCCC1	12602214	GXHSTBXFHWRBQG-UHFFFAOYSA-N	293.436	3.009	30	40	CGEB	
O=C1C[C@@H](c2ccccc2)N1/N=C/c1c[nH]c2ccccc12	71282463	CRBKFWDAFVZWMM-RONKMWSCSA-N	289.338	3.475	30	40	CGEB	
N#C[C@H]1CCCC[C@@H]1OC(=O)c1ccc(Br)o1	78612153	OLWGANNWSMYBEX-BDAKNGLRSA-N	298.136	3.281	30	40	CGEB	
Cc1nc2c(s1)CN([C@H](C#N)c1cccs1)CC2	41194210	BYXAHPADCNQQOL-LLVKDONJSA-N	275.402	3.136	30	40	CGEB	
CCOc1ccccc1/C=N\N=C\c1ccccc1O	5030449	BSDWKECUMMWPFC-HMQSQOOHSA-N	268.316	3.244	30	40	CGEB	
C/C(=N\N=C(/C)c1ccc(O)cc1)c1ccc(O)cc1	4603643	OWVZTWGQGKTLMY-JYFOCSDGSA-N	268.316	3.331	30	40	CGEB	
Cc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)o1	5371083	KCPNCMYJZPDALO-UKTHLTGXSA-N	284.340	3.480	30	40	CGEB	
N#Cc1ccc(NCCSC(F)(F)F)c([N+](=O)[O-])c1	32935554	VNVUIRUTQGOXDP-UHFFFAOYSA-N	291.254	3.131	30	40	CGEB	
Cc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)[C@H]2C#N)cc1	132681	AUIQWSQBQVUAQX-IRXDYDNUSA-N	288.350	3.389	30	40	CGEB	
N#CC1(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)CCCC1	76918517	NJFMZADGLHYSMX-UONOGXRCSA-N	288.778	3.396	30	40	CGEB	
C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	1650575	GVKKJJOMQCNPGB-SNVBAGLBSA-N	296.366	3.443	30	40	CGEB	endogenous,in-man
COc1ccc(Br)cc1C(C)(C)C#N	57539624	HXZVQSPXODYODM-UHFFFAOYSA-N	254.127	3.259	30	40	CGEB	
FC(F)(F)C1(C(F)(F)F)OC(F)(F)[C@@]1(F)Cl	100041383	MZFYDPWOBWSYTJ-UWTATZPHSA-N	282.489	3.377	30	40	CGEB	
C[C@H]1CN(C)c2ccccc2CN1CCC(C)(C)C#N	95446900	DVIMNRBQMAEPKA-AWEZNQCLSA-N	271.408	3.267	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2)c1	49876797	RKLFYBFFFRQUBB-CQSZACIVSA-N	280.327	3.016	30	40	CGEB	
C[C@@H]1CC(=O)C=C(Nc2cc(N)cc(Cl)c2)C1	5358195	AVMIXYXHIKLENS-QMMMGPOBSA-N	250.729	3.217	30	40	CGEB	
C=CCOc1cc(OCC=C)c(C(C)=O)cc1C(C)=O	9434578	SBCCXPXZTHMUKX-UHFFFAOYSA-N	274.316	3.221	30	40	CGEB	
CC(C)(C)SCCCC(=O)N[C@@](C)(C#N)C1CC1	89694480	PLOLYIFRSOQCBI-AWEZNQCLSA-N	268.426	3.107	30	40	CGEB	
CC(C)c1ncc2c(n1)CN(c1cccc(F)c1C#N)CC2	89893769	YPATVDHOFISKLO-UHFFFAOYSA-N	296.349	3.173	30	40	CGEB	
N#Cc1ccccc1COc1ccccc1/C=C/C(=O)O	20303909	DQQFEUIYZRGSQE-MDZDMXLPSA-N	279.295	3.235	30	40	CGEB	
Cc1occc1COC(=O)c1cccc(CC#N)c1	79102113	TWJSTBUZUHAEKP-UHFFFAOYSA-N	255.273	3.011	30	40	CGEB	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1	32502224	MBBFAFXBXDINQT-JXMROGBWSA-N	281.311	3.247	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1cccc(C)n1	225306458	CEYSJHKZCXZNFE-UHFFFAOYSA-N	290.164	3.377	30	40	CGEB	
N#CC1(c2ccc(NC(=O)COc3ccccc3)cc2)CC1	222951516	JKCIOBIOUJTCDY-UHFFFAOYSA-N	292.338	3.259	30	40	CGEB	
CCN(CC)C(=O)c1cccc(Oc2ncccc2C#N)c1	96452890	JGDUQDWTZLVAAG-UHFFFAOYSA-N	295.342	3.228	30	40	CGEB	
CCc1nc2cc(C#N)c(C#N)cc2n1-c1ccccc1	15080231	ZQIUOJRZFRIDBM-UHFFFAOYSA-N	272.311	3.331	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N/N1CCCCCC1	1627394	DVTGPCIZUKQCJW-XNTDXEJSSA-N	252.745	3.256	30	40	CGEB	
N#CCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1	91268	BNINHSVOIVKBIM-UHFFFAOYSA-N	291.763	3.239	30	40	CGEB	
COc1ccc([C@@H]2O[C@H]2C(=O)c2ccc(C)cc2)cc1	3305506	DTJXZSSJZDLWGV-IRXDYDNUSA-N	268.312	3.326	30	40	CGEB	
N#Cc1cnc(SCc2c(F)cccc2Cl)nc1N	7045475	DXZFSNFXKDJFHG-UHFFFAOYSA-N	294.742	3.015	30	40	CGEB	
N#Cc1ccc(OCCOc2ccc(F)cc2F)cc1	34652852	PNRVLDBOBANDBQ-UHFFFAOYSA-N	275.254	3.294	30	40	CGEB	
N#Cc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1	43850108	QGBIGATVYAERKJ-UHFFFAOYSA-N	291.759	3.186	30	40	CGEB	
C=CCN(CC=C)C(=S)NC(=O)c1ccc(Cl)cc1	6855724	DIJDMUMLXJQNRI-UHFFFAOYSA-N	294.807	3.029	30	40	CGEB	
N#Cc1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1	15833048	QGBSPQLOPLHODP-UHFFFAOYSA-N	290.278	3.432	30	40	CGEB	
C#CCOc1ccc(CNc2cccc(C(=O)O)c2)cc1	408603841	DBJHLMVTDNXIJJ-UHFFFAOYSA-N	281.311	3.009	30	40	CGEB	
C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H](O)C1	191439318	SUWMDKSLSXWLNW-AWEZNQCLSA-N	288.391	3.137	30	40	CGEB	
CC1(C)[C@@]2(C)CC[C@]1(C=O)c1nc3ccccc3nc12	85398679	YUEHQWNSMGETAP-IRXDYDNUSA-N	266.344	3.158	30	40	CGEB	
CN(C)c1ccccc1/C=C1\Oc2ccccc2C1=O	85404539	GZMOHAHTPKTKDF-WJDWOHSUSA-N	265.312	3.369	30	40	CGEB	
C=CCN1CCC(N[C@@H]2CCCc3sccc32)CC1	96477247	KHTNPHYAWNMNFV-OAHLLOKOSA-N	276.449	3.366	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccnc1	43776857	MIYUWHAYAFNPQN-RQZCQDPDSA-N	289.722	3.269	30	40	CGEB	
CC(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)F	169795752	LPBUFLKHMMFFIN-UHFFFAOYSA-N	286.143	3.381	30	40	CGEB	
c1ccc(/N=C(/Nc2ccccc2)N2CCOCC2)cc1	5336540	MMXNEXXYHXENLE-UHFFFAOYSA-N	281.359	3.118	30	40	CGEB	
Cc1ccc(F)c(NC(=O)COc2ccc(C#N)cc2)c1	6308531	NANKUCYALIWSBK-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
Cc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1	65782	CKGJOGLOTWCLBZ-STQMWFEESA-N	297.358	3.135	30	40	CGEB	
N#C[C@@H](C(=O)c1cccs1)c1nc2ccccc2o1	3192103	QUSVHJPDAZGLML-VIFPVBQESA-N	268.297	3.379	30	40	CGEB	
CCCCCCCCCCNc1nc(=O)[nH]nc1C	1810494	UUOBPVRYLYMLNV-UHFFFAOYSA-N	266.389	3.026	30	40	CGEB	
C=CCN(Cc1ccccc1F)C(=O)c1ccccn1	95953905	VIRNSUYWVRJIBB-UHFFFAOYSA-N	270.307	3.049	30	40	CGEB	
N#Cc1cc(Cl)ccc1NCCCOC1CCOCC1	78338763	IWCMFQFFTCLFDB-UHFFFAOYSA-N	294.782	3.209	30	40	CGEB	
N#CCc1ccc2nc(Br)sc2c1	95705242	JKEIGNXHJAWQPA-UHFFFAOYSA-N	253.124	3.125	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@H](C#N)C2)C1	953067586	GQEGNUNUAAGSIC-SWLSCSKDSA-N	264.369	3.327	30	40	CGEB	
C[S+](C)c1c(-c2ccccc2)nc2ccccn12	5071724	NNWYALDQWUUQMH-UHFFFAOYSA-N	255.366	3.238	30	40	CGEB	
Cc1nc(C)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)s1	32831728	FCAWJEJZUXEFQU-VMPITWQZSA-N	287.340	3.354	30	40	CGEB	
C#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(Cl)cc1	576014	PTAFTZVIWLLGHS-INIZCTEOSA-N	297.741	3.373	30	40	CGEB	
CCCCCCOc1ccccc1/C=N/n1cnnc1	1994886	KYLIYHXRJZFFKX-WOJGMQOQSA-N	272.352	3.119	30	40	CGEB	
N#Cc1nc(Nc2cccc(C(F)(F)F)c2)sc1N	1400264	VVPRRVHWKLQKJX-UHFFFAOYSA-N	284.266	3.359	30	40	CGEB	
Cc1ccc(NC(=O)c2ccc(C#N)cc2F)c([N+](=O)[O-])c1	9141705	DNYKWQWAVGRLSX-UHFFFAOYSA-N	299.261	3.166	30	40	CGEB	
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(CC#N)cc1	20493797	ARLMIMSZBGBHOL-AWEZNQCLSA-N	294.354	3.467	30	40	CGEB	
C[C@@H](SCc1cccc(C#N)c1)C(=O)NC(C)(C)C	9219130	AMVJOGANRLBAQV-LLVKDONJSA-N	276.405	3.095	30	40	CGEB	
N#Cc1cccc(C(=O)OCc2ccc(F)cc2)c1	5013769	YGLKYRNIWMYKGD-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
CC(C)(NCc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1	95409088	GUWVBPPWRPYPMA-UHFFFAOYSA-N	295.342	3.491	30	40	CGEB	
COC(=O)c1cccc(/N=C\c2ccc(N3CCCC3)o2)c1	408845869	LWVGVSGFWZBZIR-PDGQHHTCSA-N	298.342	3.417	30	40	CGEB	
N#Cc1ccc(NC(=S)NCCCc2ccccc2)cc1	244036917	SWIHJNOTMOHAQF-UHFFFAOYSA-N	295.411	3.477	30	40	CGEB	
Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccccc1F	256052300	MUEHYUIDCVDYAR-NVMNQCDNSA-N	287.290	3.470	30	40	CGEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631970	OMKHWXFZYVFIQU-GUYCJALGSA-N	276.376	3.243	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)CCCOC[C@@H]1CO1	1772820749	JDCCJHLGUSMAGP-ZCFIWIBFSA-N	284.171	3.015	30	40	CGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2CC(C)C)CC1=O	5235739	KSGOVRVVIOONMA-AWEZNQCLSA-N	297.402	3.194	30	40	CGEB	
CC1=CC(=O)/C(=C(/C)Nc2cc(C)c(C)cc2C)C(=O)O1	17023816	SPJVGHFSLLDATM-DTQAZKPQSA-N	285.343	3.327	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1	7939561	SSOWWRZHHOATBM-KRXBUXKQSA-N	270.284	3.003	30	40	CGEB	
C[C@H](Sc1nccs1)C(=O)Nc1cccc(C#N)c1	40676790	MBAMXLDZUHDXKK-VIFPVBQESA-N	289.385	3.134	30	40	CGEB	
[O-]/[N+](=C\c1ccncc1)c1ccc(Br)cc1	446126	HSTOCXAKRBJINP-DHDCSXOGSA-N	277.121	3.105	30	40	CGEB	
C=CCN(C(=O)CSCc1ccncc1)C1CCCC1	53155552	GOXDHUMMEXYJAW-UHFFFAOYSA-N	290.432	3.272	30	40	CGEB	
C[C@@](O)(C#Cc1ccccc1)CC#Cc1ccccc1	1410680	SDJHDFCBJRRMRO-IBGZPJMESA-N	260.336	3.231	30	40	CGEB	
CC(C)(C)c1cc(C#N)cc(Br)c1O	1737592	VNGBEYAOVIWICC-UHFFFAOYSA-N	254.127	3.324	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccccc1	3898274	JMBNMSBPJPYQPQ-SOFGYWHQSA-N	266.296	3.354	30	40	CGEB	
C[C@@H]1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1	100152490	RIMRNXMVSDACQM-YFEDRJBBSA-N	288.372	3.315	30	40	CGEB	
Cc1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1	5938479	WJFILINBRNUGPE-UHFFFAOYSA-N	280.327	3.274	30	40	CGEB	
C#CC(CC)(CC)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1	7777545	UHOKYMWSXDMIJU-GFCCVEGCSA-N	293.794	3.416	30	40	CGEB	
N#Cc1cccc(NCC(=O)Nc2ccc(Cl)cc2)c1	7974217	LVFUVEQATCBEAI-UHFFFAOYSA-N	285.734	3.262	30	40	CGEB	
COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(C)cc1)O2	95951260	WJKQIJKAMZWJDI-CXUHLZMHSA-N	294.306	3.398	30	40	CGEB	
N#CCc1ccc(OC(F)(F)F)c(Br)c1	96795117	UWEOCODDJNYVKG-UHFFFAOYSA-N	280.043	3.414	30	40	CGEB	
C=CC[C@H](C)[C@]12CCN[C@H](Cc3ccc(O)cc31)[C@@H]2C	5941737	FFZIDAYPZLTCSZ-UHIXZJCNSA-N	271.404	3.396	30	40	CGEB	
CCOC(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl	2530091	NDTTZWBRDOOGMT-VIFPVBQESA-N	258.104	3.164	30	40	CGEB	
CO/N=C/c1c(C)nn(-c2ccccc2)c1N1CCCCC1	3188977	NWDFQNSJCMZSSC-QGOAFFKASA-N	298.390	3.151	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1	24346734	XRCHWSOUMRUWML-UHFFFAOYSA-N	299.395	3.394	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1	6673798	FIXOAPDTKNSWPX-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
CCc1nc2ccccc2n1[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2	100966030	WVEMASYBVFPFEH-KWAMKUIXSA-N	269.348	3.400	30	40	CGEB	
O/N=C1\C(c2c[nH]c3ccccc23)=Nc2ccccc21	104080341	XAAWBVZEDORGKZ-MNDPQUGUSA-N	261.284	3.481	30	40	CGEB	
N#C[C@@H]1C(=S)NC(C(F)(F)F)=C[C@@H]1c1ccccc1	9355843	ZUVHRKMIUIIXEK-ZJUUUORDSA-N	282.290	3.287	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccsc2)cc1O	65594536	OVYQJKVVIUJQFL-DUXPYHPUSA-N	260.314	3.358	30	40	CGEB	
N#Cc1cccc(SCC(=O)NC2CCCCC2)c1	96467325	VXHSWUHKKGTWIJ-UHFFFAOYSA-N	274.389	3.099	30	40	CGEB	
C[C@H](O)c1cccc(OCCOc2cccc(C#N)c2)c1	97082567	SBGRPIWIMJEUFP-ZDUSSCGKSA-N	283.327	3.069	30	40	CGEB	
C=CCOc1cccc(NC(=S)NC2CCCC2)c1	225278290	DUSXRKMNYQBUTB-UHFFFAOYSA-N	276.405	3.480	30	40	CGEB	
COc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2	32128228	HRTALROPUCNKSF-SOFGYWHQSA-N	282.295	3.320	30	40	CGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2Br)c1	225889516	XNOSAQPFDPIYDJ-UHFFFAOYSA-N	290.164	3.061	30	40	CGEB	
CC(=O)/C(=C/c1ccc(C#N)cc1)C(=O)c1ccccc1	5601719	DMMSIRFBWLHWON-BOPFTXTBSA-N	275.307	3.414	30	40	CGEB	
COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OC)c1	5320604	HHLLTWPNYDXQBD-MHWRWJLKSA-N	286.287	3.363	30	40	CGEB	
Cc1ccc(CC(=O)Nc2ccc(C#N)cc2)cc1C	6880850	RGIVEESBGQJNJL-UHFFFAOYSA-N	264.328	3.356	30	40	CGEB	
C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)C1CCC(C)CC1	1565547277	NEMKCXZPFYZYQN-NEADZQPHSA-N	277.408	3.005	30	40	CGEB	
Cc1cc(CO)c(C)n1-c1sc2c(c1C#N)CCCC2	8727646	YLZRLHAAQLDHJN-UHFFFAOYSA-N	286.400	3.398	30	40	CGEB	
COc1ccc(O)c(/C=N/c2nc3ccccc3n2C)c1	101456254	BPHYQRAEBBOLTP-LICLKQGHSA-N	281.315	3.038	30	40	CGEB	
N#C[C@@H](c1ccccc1F)N1CCO[C@H](c2ccccc2)C1	41194242	BDXJVJQVZQPAFU-ROUUACIJSA-N	296.345	3.464	30	40	CGEB	
O=C1/C(=N/Nc2cccc([N+](=O)[O-])c2)Sc2ccccc21	102658524	KGASSPDPTYAZJA-PEZBUJJGSA-N	299.311	3.309	30	40	CGEB	
C[C@@]1([C@@H]2c3ccccc3C[C@@H]2O[C@@H]2CCCCO2)CO1	4972422	HSEMRVBPQLWFAX-HZMVEIRTSA-N	274.360	3.027	30	40	CGEB	
N#Cc1c(Cl)nsc1NCc1ccc2c(c1)OCO2	44944544	JWXBULNRLRQEDP-UHFFFAOYSA-N	293.735	3.009	30	40	CGEB	
C=CCn1c(=S)[nH]c2cc3ccccc3cc2c1=O	4205943	IJLIVIVJBOGYBJ-UHFFFAOYSA-N	268.341	3.398	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccc(Cl)cc2)nc1	31298249	DUCXZFHQCWBTLC-CHHVJCJISA-N	276.683	3.089	30	40	CGEB	
COc1ccc(/C=C2/CCC[C@H](CN(C)C)C2=O)cc1	31861569	BZZVSTIKPGXTCG-QKXCFHHRSA-N	273.376	3.009	30	40	CGEB	
C/C(O)=N/c1nc(SCc2ccc(C)cc2)n[nH]1	33114970	VWLQUISTZXXREC-UHFFFAOYSA-N	262.338	3.013	30	40	CGEB	
CC[C@H](CC#N)NC(=O)c1ccc(C(F)(F)F)cc1	54177179	QRWMVVFSRSOZSC-LLVKDONJSA-N	270.254	3.127	30	40	CGEB	
Cc1ccc(/N=C/c2cccc(O)c2O)cc1[N+](=O)[O-]	310787	JJFRSGJRDPVAOH-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
Cc1cccc2c1N=C(O)/C2=N/Nc1ccc(C(=O)O)cc1	13351074	PEMPGAOKFIOFSC-UHFFFAOYSA-N	295.298	3.111	30	40	CGEB	
C[C@@]12CCCC(=O)[C@@H]1CC/C(=C/c1ccco1)C2=O	16956438	GOUKRNDHUMHFTR-IJMCGSSZSA-N	258.317	3.401	30	40	CGEB	
CCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	5316797	QJKMGEHCTWBOMV-GZTJUZNOSA-N	280.331	3.408	30	40	CGEB	
C=CCCN1CC=C(c2c[nH]c3ncccc23)CC1	95399792	SAKZRXGEQBVTCS-UHFFFAOYSA-N	253.349	3.228	30	40	CGEB	
N#Cc1cccnc1NCc1ccc(CN2CCCC2)cc1	26760869	BUCOPLLXRUCXQR-UHFFFAOYSA-N	292.386	3.161	30	40	CGEB	
N#C[C@@H](c1ccnc(Cl)n1)c1nc2ccccc2s1	1861464	QVMKLKBODZHJDK-QMMMGPOBSA-N	286.747	3.395	30	40	CGEB	
C=CCNc1ncnc2c1[nH]c1ccc(Cl)cc12	2419839	ASQHXMOPMPUJGZ-UHFFFAOYSA-N	258.712	3.362	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC[C@@H](N)C1	91545001	JNPBXCRRSIHSPM-WDEREUQCSA-N	298.839	3.044	30	40	CGEB	
CCN(CC)c1c(N)cc(C#N)n1Cc1ccccc1C	225864120	VCVSQGFDADRATQ-UHFFFAOYSA-N	282.391	3.145	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1OCCC(C)(C)OC	225878022	LZQFGMHYZNFUSC-NSHDSACASA-N	279.384	3.107	30	40	CGEB	
CCOc1ccc(Br)cc1/C=C\C(C)=O	5125256	VNTKDJGNCQRKNC-PLNGDYQASA-N	269.138	3.450	30	40	CGEB	
N#Cc1ccccc1OC/C=C/COc1ccccc1C#N	17117975	MKDXPMQSZVATFH-AATRIKPKSA-N	290.322	3.444	30	40	CGEB	
N#Cc1ccccc1Sc1ccc(C(=O)O)cc1	20075539	KXOKZLLQIKJLJD-UHFFFAOYSA-N	255.298	3.408	30	40	CGEB	in-vitro
Cc1ccccc1NC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1	103503607	GLYZGPFMZXUZJM-CQSZACIVSA-N	296.301	3.095	30	40	CGEB	
N#C[C@@H](COC(=O)c1cccc2cc[nH]c12)Cc1ccco1	76912385	QIHBBRBORGEPRJ-LBPRGKRZSA-N	294.310	3.300	30	40	CGEB	
COc1c(C)cccc1C(=O)C[n+]1ccc2ccccc2c1	1667448	MLFCKGMGGSECRL-UHFFFAOYSA-N	292.358	3.327	30	40	CGEB	
CCn1c(S[C@H](C)C#N)nnc1-c1cccs1	4516528	GRFBRWOLLMFFJI-MRVPVSSYSA-N	264.379	3.031	30	40	CGEB	
N#CN/C(N)=N\c1cc2ccccc2c2ccccc12	6576386	AMVJIJDIOTZNGD-UHFFFAOYSA-N	260.300	3.010	30	40	CGEB	
CCOC(=O)c1ccc(N/C=C2/CCCCC2=O)cc1	103849610	QWIVUBAFMZZILY-QBFSEMIESA-N	273.332	3.302	30	40	CGEB	
Cc1ccc(NC(=O)O[C@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1	100818365	IMYVWONTZRQAIQ-PEGQSHTKSA-N	299.370	3.355	30	40	CGEB	
CCCCCOc1ccccc1/C=N/n1cn[nH]c1=S	6067223	HDLJFIYKENDHPW-MHWRWJLKSA-N	290.392	3.392	30	40	CGEB	
CCCCC[C@@H]1C/C(=N\OC(C)=O)C=C(C)[C@@H]1C(=O)OC	14543810	BBBXFXOZTZNUFA-OPDKANTBSA-N	295.379	3.241	30	40	CGEB	
N#Cc1c(-c2cccc(Cl)c2)nc(=S)[nH]c1O	6804533	MZFWQIOXQSGSTC-UHFFFAOYSA-N	263.709	3.037	30	40	CGEB	
COc1ccc(OCCNc2ccc(C#N)cc2)cc1	8720343	RCSUPMKOIJVWQK-UHFFFAOYSA-N	268.316	3.058	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1	40447884	JXLLNHLUHMJAKK-NYYWCZLTSA-N	282.295	3.290	30	40	CGEB	
N#Cc1ccc(OS(=O)(=O)c2cccs2)c(Cl)c1	15335544	RBQDAFPDHNFECE-UHFFFAOYSA-N	299.760	3.041	30	40	CGEB	
CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccccc1	16779810	CCCAOYSXOBYVKM-OBGWFSINSA-N	267.328	3.379	30	40	CGEB	
N#Cc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1	568091	FZUWZIWJNLVQHA-BJMVGYQFSA-N	266.275	3.349	30	40	CGEB	
CC(=O)c1ccc(C#Cc2ccc(C(C)=O)cc2)cc1	838081	KIMMSYNNXRKRPS-UHFFFAOYSA-N	262.308	3.492	30	40	CGEB	
C=CCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1	6457702	YOMUDKUHDHNKJB-UHFFFAOYSA-N	297.354	3.190	30	40	CGEB	
N#Cc1ccc(NCCOc2ccc(Cl)cc2)nc1	37133002	VLXQGJWYRIZROK-UHFFFAOYSA-N	273.723	3.098	30	40	CGEB	
Cc1oc(NC(=O)c2ccc(F)c(F)c2F)c(C#N)c1C	12295038	KKGHCOQUFCLOSD-UHFFFAOYSA-N	294.232	3.438	30	40	CGEB	
Cc1cc(CN(C)c2cccc(C#N)c2)ccc1[N+](=O)[O-]	97377117	RPECMUIKAODPTF-UHFFFAOYSA-N	281.315	3.411	30	40	CGEB	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC2	16990384	KYXPLJQKKIPUMJ-UHFFFAOYSA-N	262.378	3.483	30	40	CGEB	
Oc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1	17819639	OOUZVIROZSTRII-AUUUKSDWSA-N	267.328	3.125	30	40	CGEB	biogenic
C=CCOCCCC(=O)N1CCCC[C@@H]1c1nccs1	72298588	YEVAWNLEVKFABB-CYBMUJFWSA-N	294.420	3.180	30	40	CGEB	
CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C	31854451	QQZDCLCEKRBMOS-NVNXTCNLSA-N	273.361	3.409	30	40	CGEB	
O=C(CCC1CCCC1)NCC#Cc1ccccc1	55103494	SAFJPXFTKCKHHH-UHFFFAOYSA-N	255.361	3.125	30	40	CGEB	
COc1cccc(/C=N/c2ccc3[nH]ncc3c2)c1O	298400	SJLKEIGWJDJVAF-LZYBPNLTSA-N	267.288	3.028	30	40	CGEB	
Oc1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1	5923842	CQQPHVVCNFQDKX-HOKSHQMQSA-N	272.392	3.076	30	40	CGEB	
Cc1ccc(/C=N/OC(=O)c2cccnc2Cl)cc1	165109	UZSZYAJBFAQCCN-RQZCQDPDSA-N	274.707	3.234	30	40	CGEB	
COc1c(Cl)cc(NC(=S)C#N)cc1Cl	6403321	MYDYYEVIDVIXIM-UHFFFAOYSA-N	261.133	3.265	30	40	CGEB	
CCCCCCCCCC[C@@H](C(=O)O)P(=O)(O)O	100071512	XIGJVQBAZPKPHM-NSHDSACASA-N	280.301	3.148	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\c1nnc2ccccc2n1	100366941	VYBOABQJWWJOLP-KQJZJFATSA-N	293.370	3.433	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/NCc2ccc(Cl)cc2)cc1	10118834	MPNQXPYDWLUEES-LICLKQGHSA-N	289.722	3.372	30	40	CGEB	
O=C1Oc2ccc(Cl)cc2N/C1=C/C(=O)c1ccco1	100820669	SJQWGJDQVTYUAD-JXMROGBWSA-N	289.674	3.031	30	40	CGEB	
Cc1cc(C(=O)N(CC#N)Cc2ccccc2)c(C)o1	58210118	GTOFIJCNTXHSIH-UHFFFAOYSA-N	268.316	3.062	30	40	CGEB	
CCOC(=O)c1ccc(/N=C/[C@H]2CCCCC2=O)cc1	100336553	LQSVKENMAXZZIF-VVBXCHJUSA-N	273.332	3.325	30	40	CGEB	
Cc1ccc(C2=NN/C(=N\c3ccccn3)SC2)cc1	95425619	LHFGFKBJTPFHNY-UHFFFAOYSA-N	282.372	3.118	30	40	CGEB	
Cc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2	20589584	NTMIHNNMAFKBIP-UHFFFAOYSA-N	278.359	3.148	30	40	CGEB	
COc1ccc(/N=C/[C@@H]2CCCCC2=O)c([N+](=O)[O-])c1	100404215	QSQASUOPVQSXLU-CNOAHFENSA-N	276.292	3.065	30	40	CGEB	
C[C@@H](C#N)CN(C)Cc1ccc(Cl)c2cccnc12	49001418	KPYIOPKZWPPWII-NSHDSACASA-N	273.767	3.480	30	40	CGEB	
C#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl	5725066	LUOQJITWDIVHPY-UHFFFAOYSA-N	299.757	3.282	30	40	CGEB	
O/N=C(/NCc1ccccc1)c1cccc(Cl)c1	5872355	KVBXTCUDAZRFAU-UHFFFAOYSA-N	260.724	3.266	30	40	CGEB	
Cc1nn(C)c(C)c1[C@H]1CCCN1c1cccc(F)c1C#N	75128686	KWIAFLJRUXGVSZ-MRXNPFEDSA-N	298.365	3.389	30	40	CGEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1	71778168	DDYLFEHVJVMTJB-RMKNXTFCSA-N	255.273	3.134	30	40	CGEB	
C#CCOC(=O)c1ccc2oc(-c3ccccc3F)nc2c1	73634040	YGHMCMBXOZKVSL-UHFFFAOYSA-N	295.269	3.424	30	40	CGEB	
C[C@]1(CO)CS/C(=N\c2ccc(Cl)c(Cl)c2)N1	6442176	RTXFDLVSQPQFGA-NSHDSACASA-N	291.203	3.068	30	40	CGEB	
CO[C@@]1(C)C[C@H](Nc2ncc(C#N)cc2Cl)C1(C)C	75064498	MMIFXUPOFYSFHE-FZMZJTMJSA-N	279.771	3.222	30	40	CGEB	
N#Cc1ccc(N2CCC(Nc3ncccc3F)CC2)cc1	84485171	UFLLJCFTZKBZBQ-UHFFFAOYSA-N	296.349	3.173	30	40	CGEB	
N#Cc1ccc(NC(=O)N(Cc2ccccn2)C2CC2)cc1	40067655	ZKGSDRYYOSYZPI-UHFFFAOYSA-N	292.342	3.150	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccccc2O)ccc1O	4683181	OXGAITGZSZZRGR-SOFGYWHQSA-N	270.284	3.003	30	40	CGEB	
Cc1cc(-c2ccccc2)sc1C(=O)/C=C(\O)C(=O)O	100567181	WJVBTHHRPPKGSN-WQLSENKSSA-N	288.324	3.433	30	40	CGEB	
CC(=O)c1cccc(Nc2ccc(C#N)cc2[N+](=O)[O-])c1	32743498	GNRVYWCTGVBMJX-UHFFFAOYSA-N	281.271	3.413	30	40	CGEB	
Cc1cc(C)[n+]2c(O)c(-c3ccccc3)sc2c1C#N	1578480	LLVUIUFLFQPOSL-UHFFFAOYSA-O	281.360	3.348	30	40	CGEB	
O=C1CN(c2ccccc2)/C(=N\c2ccccc2)S1	100285459	RQUGDSHNOZHGDZ-FOCLMDBBSA-N	268.341	3.454	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/c1ccc(C#N)cc1	100998835	HOASSYFTNOBLHL-KNTRCKAVSA-N	288.310	3.053	30	40	CGEB	
O=C(O)c1ccc(/C=C2/CCc3cc(O)ccc3C2=O)cc1	96291735	JYEVEXXVIFZAQE-ZROIWOOFSA-N	294.306	3.303	30	40	CGEB	
Cn1ccnc1C(=O)/C=C/c1cc(Br)cs1	71911263	ASIVTOAWMCLODX-NSCUHMNNSA-N	297.177	3.140	30	40	CGEB	
Cc1nc(C)c(C#N)c(S[C@H](C)c2ncc(C)o2)n1	95457502	NLPRVBYHFJUQOA-SECBINFHSA-N	274.349	3.115	30	40	CGEB	
Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1C	408778833	MBYDATCMKKXUAB-CPNJWEJPSA-N	297.402	3.229	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1ccccc1C	225855647	MTCHGQHILZPFFL-UHFFFAOYSA-N	253.349	3.251	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1cn2ccccc2n1	662079642	IDOWBLQBDFQQLA-GASCZTMLSA-N	253.349	3.017	30	40	CGEB	
C[C@@H](NCc1cccc(C#N)c1)c1ccc2c(c1)OCCO2	11047108	YIKZTLTUJHYXTA-CYBMUJFWSA-N	294.354	3.180	30	40	CGEB	
N#Cc1cc(NC(=O)COc2ccccc2)ccc1Cl	32859878	PEZFVYYAADDHKH-UHFFFAOYSA-N	286.718	3.229	30	40	CGEB	
COc1cc(/C(C)=N/O)ccc1OCc1ccccc1	100313733	DPQDPRNUDZTVRI-SFQUDFHCSA-N	271.316	3.472	30	40	CGEB	in-vitro
Cc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1F	100642460	SZUIVSXTTBWBLL-LCYFTJDESA-N	297.285	3.232	30	40	CGEB	
COc1ccc([C@H]2O[C@H]2C(=O)c2ccccc2)cc1	240441	OJNVQVXKXBOSSW-CVEARBPZSA-N	254.285	3.018	30	40	CGEB	
CC1=C/C(=N\Br)C=C/C1=N/Br	104224449	MJDSYTLERJVQDQ-SQXCDDPUSA-N	277.947	3.004	30	40	CGEB	
N#Cc1c(Sc2ccccc2)nc2sccn12	1395708	DZQZSQHZBXTSEZ-UHFFFAOYSA-N	257.343	3.419	30	40	CGEB	
Cc1ncsc1C(=O)/C=C/c1cccc(C#N)c1	44917493	YAESYEVZYLINEI-AATRIKPKSA-N	254.314	3.219	30	40	CGEB	
N#Cc1cnn2c(/C=C\c3ccc(Cl)cc3)ccnc12	12957357	IFLIVURBQWDTRS-UTCJRWHESA-N	280.718	3.425	30	40	CGEB	
COc1ccc(CN/C=C/C(=O)c2cccc(OC)c2)cc1	409060198	ZNIABOQZAFTSFS-ZHACJKMWSA-N	297.354	3.190	30	40	CGEB	
CC(=O)Nc1ccccc1NC1=CC(=O)CC(C)(C)C1	5186422	XNOAUZODGKXASR-UHFFFAOYSA-N	272.348	3.330	30	40	CGEB	
O=C(O/N=C1/CCCc2occc21)c1ccccc1	4366265	HDWCQSQELAASEP-SSZFMOIBSA-N	255.273	3.177	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1	5445730	AYJHJSHUPHLAEL-LZYBPNLTSA-N	277.711	3.202	30	40	CGEB	
Cc1cccc(CC(=O)N(CC#N)c2ccccc2)c1	96403245	BYQLIHAXUVMUOU-UHFFFAOYSA-N	264.328	3.094	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC[C@H](N)C1	91544998	JNPBXCRRSIHSPM-MNOVXSKESA-N	298.839	3.044	30	40	CGEB	
C=CCOc1ccc(C(=O)OCC)cc1Br	8723246	LBCFMRYOPCGPOR-UHFFFAOYSA-N	285.137	3.191	30	40	CGEB	
COc1cc2c(Oc3ccccc3C#N)ncnc2cc1F	302181735	QWVNQSPIWCPUMF-UHFFFAOYSA-N	295.273	3.441	30	40	CGEB	
CC(C)(C)OC(=O)N[C@H](C#N)c1ccccc1Cl	35572212	HAWLLRYDJOYVBH-LLVKDONJSA-N	266.728	3.429	30	40	CGEB	
N#Cc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1	40538926	IVSGOMMKOWBAKD-UHFFFAOYSA-N	280.302	3.290	30	40	CGEB	
FC(F)(F)C(F)(F)[C@](F)(C[C@H]1CO1)C(F)(F)F	95682103	SYBLPUZYAVFTTM-IUYQGCFVSA-N	276.098	3.244	30	40	CGEB	
N#Cc1cc(Br)c(-c2ccncc2)nc1Cl	257198243	XAVUIHHZABXJIB-UHFFFAOYSA-N	294.539	3.431	30	40	CGEB	
CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1CCCC2=O	5718762	KKUHWJUFTNKBKL-CQSZACIVSA-N	290.750	3.043	30	40	CGEB	
O=C(c1ccccc1)c1ccc2[nH]c(CS)nc2c1	12664301	AEOLADQITZFRFT-UHFFFAOYSA-N	268.341	3.224	30	40	CGEB	
N=C(NN=Cc1ccccc1)OC/C=C\c1ccccc1	575150575	PMNLGKLHMQHPAB-NDDKWHODSA-N	279.343	3.275	30	40	CGEB	
N#Cc1ccc(CSc2nnc3ccccn23)c(F)c1	11317145	IDBOAGOSNYCDQQ-UHFFFAOYSA-N	284.319	3.032	30	40	CGEB	
COc1cc(/C=C2/Nc3ccccc3C2=O)cc(OC)c1	100253314	XFUZPGFXIDTJHP-CXUHLZMHSA-N	281.311	3.353	30	40	CGEB	
C=CC[C@]12CC(=O)CC[C@@H]1c1ccc(OC)cc1C2=O	1630462	CXRDSDFDNUARSP-WBVHZDCISA-N	270.328	3.291	30	40	CGEB	
N/N=C(/Cc1ccc2ccccc2n1)c1ccccc1	34703533	FRJQDPQHLZJGII-JZJYNLBNSA-N	261.328	3.140	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C/NC(=O)c1ccccc1	100364451	CCVJNEICICWCDO-YOAGQMMHSA-N	283.371	3.326	30	40	CGEB	
N#CCN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1	58438359	AFKXJDKLJQRSML-UHFFFAOYSA-N	279.318	3.223	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1NCc1ccccn1	28288828	DTNZWCVGBBDXRW-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
CCOC(=O)[C@@H](C)N=C(c1ccccc1)c1ccccc1	116799350	HQJUZZSNMDRJNP-CQSZACIVSA-N	281.355	3.476	30	40	CGEB	
C[C@H](Oc1ccc(/C=N/n2cnnc2)cc1)c1ccccc1	4614445	GXVBMGOHZDTUKM-HXJASHHUSA-N	292.342	3.300	30	40	CGEB	
N#Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1	5557324	SNLXDVVGWXQXAV-UHFFFAOYSA-N	280.371	3.257	30	40	CGEB	
CC(=C/c1ccccc1)/C=N/n1cnc2ccccc2c1=O	96714169	GWLHVCRBHSWNFU-BHFKYQIGSA-N	289.338	3.334	30	40	CGEB	
C=CCN(C(=O)c1ccc2c(c1)nc(C)n2C)C1CCCC1	69484501	BYFBLYPZESFFGA-UHFFFAOYSA-N	297.402	3.453	30	40	CGEB	
CC(C)Cc1ccc([C@@H](C)N[C@@H](C)/C(O)=N/C(=N)O)cc1	38386208	AXJQUGKPNBJJSQ-NEPJUHHUSA-N	291.395	3.373	30	40	CGEB	
Cc1ccccc1Oc1c(N)cc(C#N)n1C[C@H]1CCCO1	225879339	PPVFYELTDOZMBT-CQSZACIVSA-N	297.358	3.222	30	40	CGEB	
Fc1cc(F)c([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1F	95096122	UHEHNPACSPNMFB-XUOSJQGZSA-N	286.171	3.123	30	40	CGEB	
CCCCCCCNC(=O)c1ccc(C#CC(C)(C)O)o1	97995840	FBILKUBVAKMTOZ-UHFFFAOYSA-N	291.391	3.102	30	40	CGEB	
CC1(C)OC(C)(C)/C(=C/c2ccccc2[N+](=O)[O-])C1=O	98985	PXWBNURFCMGDAE-PKNBQFBNSA-N	275.304	3.135	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)cc1	12957596	FUKFGIOTXSAADA-YBEGLDIGSA-N	290.706	3.378	30	40	CGEB	
Cc1nc2cc(C#N)c(C#N)cc2n1-c1ccccc1	15080228	AKEKSMYJPBFNSJ-UHFFFAOYSA-N	258.284	3.077	30	40	CGEB	
C/N=C(\N)N/N=C(\C)c1ccc2c(ccc3ccccc32)c1	17110151	PXQRKCZCEKGLED-CIAFOILYSA-N	290.370	3.251	30	40	CGEB	
COc1ccc2nc(N/N=C\c3ccccn3)cc(C)c2c1	17127147	AZPCZZYLNDDQND-ODLFYWEKSA-N	292.342	3.393	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)/C=C/c1cccc(F)c1	3621212	SZRSNULTEJROPV-SOFGYWHQSA-N	297.285	3.325	30	40	CGEB	
CNC(=S)N1/C(=N/c2ccc(C)cc2C)SC[C@@H]1C	6084393	YXROOVKHIQXLJW-NLPIWRNCSA-N	293.461	3.233	30	40	CGEB	
N#Cc1ccc(CCC(=O)N2CCC(C3CC3)CC2)cc1	590429395	NKTVVTZRGGCZOI-UHFFFAOYSA-N	282.387	3.139	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(C#N)c2)cc1OC	40549644	QRXJZFLLWIVJRW-SOFGYWHQSA-N	293.322	3.472	30	40	CGEB	
COc1ccccc1/C=N/c1ccc2c(c1)ncn2C	499548	NBDJVWOREXRMMA-LICLKQGHSA-N	265.316	3.333	30	40	CGEB	
C=CCNC(=O)CSCc1c(F)cccc1Cl	6293439	XEQQQEQAYNBWKT-UHFFFAOYSA-N	273.760	3.015	30	40	CGEB	
C[C@@H](C#N)OC(=O)/C=C/c1ccc(Cl)c(Cl)c1	3364097	JHUXTFBNFSBLFJ-WGAJWPLOSA-N	270.115	3.462	30	40	CGEB	
C=CCCC(=O)Nc1ccc(Oc2ncccn2)cc1C	60365146	BSZRHFSBLUXIJD-UHFFFAOYSA-N	283.331	3.482	30	40	CGEB	
COc1cc(C(=O)/C=C/c2ccnn2C)ccc1SC	50234556	KWTJCKFASNFIAZ-AATRIKPKSA-N	288.372	3.047	30	40	CGEB	
CCc1ccccc1NC(=O)CNc1cccc(F)c1C#N	7906557	SNNZEGKRPBYQER-UHFFFAOYSA-N	297.333	3.310	30	40	CGEB	
CCCN(CC#N)Cc1cn[nH]c1-c1cccc(C)c1	92398276	YBWVCKWXSCUFEL-UHFFFAOYSA-N	268.364	3.121	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1cccc(OC(F)F)c1	95942611	YSXLNNAOTPDVKO-VIFPVBQESA-N	283.278	3.102	30	40	CGEB	
C=CCCC(=O)NCc1ccc(-c2cccnc2)cc1	89893936	LVBIJLMGXGZHBT-UHFFFAOYSA-N	266.344	3.331	30	40	CGEB	
N#CCC(=O)c1cccn1-c1ccc(Br)cc1	85396828	PBHHGZSTZXOXOJ-UHFFFAOYSA-N	289.132	3.336	30	40	CGEB	
CC(C)n1nc(Cc2ccccc2Cl)c(C#N)c1N	225831313	NXQMFWDUZPAEQM-UHFFFAOYSA-N	274.755	3.162	30	40	CGEB	
N#Cc1cccc(/C=C2/COc3ccccc3C2=O)c1	96129694	HTURVEXAMRIKLE-ZROIWOOFSA-N	261.280	3.217	30	40	CGEB	
C[C@H]1Cc2ccccc2N1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345369	AYBIJGOQKAFTNJ-DLFFYQCBSA-N	256.349	3.066	30	40	CGEB	
N#Cc1cccc(OCCN2CCc3sccc3C2)c1	97094339	FTOCLXREXWQXDT-UHFFFAOYSA-N	284.384	3.057	30	40	CGEB	
N#Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1	5347639	LSADDRWUSWMKFM-UHFFFAOYSA-N	292.338	3.064	30	40	CGEB	
CCOC(=O)c1cnc2cc3c(cc2c1N=[N+]=[N-])OCO3	16942282	JMTRUPOWSXDVKF-UHFFFAOYSA-N	286.247	3.082	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\C=C\c2ccccc2)nc1	17302216	OVCXYRIKVQDISR-RMASLCFXSA-N	268.276	3.101	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2c(O)ccc3ccccc23)n1	5157921	QCQROWBWQSSSTI-VCHYOVAHSA-N	292.342	3.398	30	40	CGEB	
CN(Cc1ccsc1)C(=O)Nc1cccc(C#N)c1	40526250	RRQWCLATCHJYQU-UHFFFAOYSA-N	271.345	3.284	30	40	CGEB	
COc1cc(NC(=O)Oc2ccccc2)ccc1C#N	33984	CGALHWGLSGSWQN-UHFFFAOYSA-N	268.272	3.178	30	40	CGEB	
C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1	29405716	YFPNAYXYKXAKJC-UHFFFAOYSA-N	290.366	3.470	30	40	CGEB	
COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)cc1	46062211	WQWFXGQUQTZGOV-UHFFFAOYSA-N	295.342	3.231	30	40	CGEB	
CC(C)c1n[nH]c(SCc2cn3ccccc3c2C#N)n1	14162945	NLRTWRYAKDWVNM-UHFFFAOYSA-N	297.387	3.345	30	40	CGEB	
COc1cc([N+](=O)[O-])ccc1N/C=C1/CCC[C@@H](C)C1=O	409176823	YUBLZGVCEFNLEU-QLWWJYNRSA-N	290.319	3.288	30	40	CGEB	
O=C(C#Cc1ccccc1)N(CCC(F)(F)F)C1CCC1	84621628	DBVYITKNJIAAKI-UHFFFAOYSA-N	295.304	3.372	30	40	CGEB	
CC[C@H]1CCCCN1CC(=O)N(CCC#N)c1ccccc1	58874230	HRAXSKGAAYNHDO-INIZCTEOSA-N	299.418	3.198	30	40	CGEB	
COc1ccc2c(c1)O/C(=C/c1ccccc1)C2=O	491298	LKWWJGGLULNRBP-OQLLNIDSSA-N	252.269	3.311	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/N=C\c1ccccc1Cl	5663100	XVFKTKNVDOPQLA-MFOYZWKCSA-N	283.718	3.115	30	40	CGEB	
Cc1cccc(Nc2nc3nonc3nc2N=[N+]=[N-])c1C	13550179	RKMSCVQIBPSZIY-UHFFFAOYSA-N	282.267	3.315	30	40	CGEB	
C[C@H]1c2cccn2CCN1Cc1cc(C#N)ccc1F	22516148	ASSMAYSNQJFGNI-LBPRGKRZSA-N	269.323	3.076	30	40	CGEB	
C=C1CCC(NC(=O)[C@@H](C)Oc2ccccc2F)CC1	618257021	PHIBCFBQPFMNAG-GFCCVEGCSA-N	277.339	3.208	30	40	CGEB	
CCCN/C=C1/Sc2ccc(OCC)cc2C1=O	100182357	OCZUGBLINBCPQE-UKTHLTGXSA-N	263.362	3.215	30	40	CGEB	
C=CCn1nnnc1NCc1ccc(-c2ccccc2)cc1	6856428	CNTDNXJTERSAMA-UHFFFAOYSA-N	291.358	3.138	30	40	CGEB	
N#Cc1cccc(COC(=O)c2ccc(Cl)cc2O)c1	7199460	GHGTZVVOYWIDIY-UHFFFAOYSA-N	287.702	3.274	30	40	CGEB	
Cc1occc1CN(C)c1nc2c(cc1C#N)CCCC2	43410192	FBRYHGTUEKCNAV-UHFFFAOYSA-N	281.359	3.370	30	40	CGEB	
C=CCNC1=NC=N[C@@H]2SC=C(c3ccc(C)cc3)[C@H]12	57369715	FAYUDHDBTHDCNQ-GDBMZVCRSA-N	283.400	3.241	30	40	CGEB	
COc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C	108423723	DCSSGGGJINECKB-UKTHLTGXSA-N	267.284	3.165	30	40	CGEB	
N#Cc1ccc(OCCN2CCC[C@H](C(F)(F)F)C2)cc1	58889071	NKKPMTFIXGOCND-ZDUSSCGKSA-N	298.308	3.211	30	40	CGEB	
COc1ccc(CN(C)c2nc(C)cc(C)c2C#N)cc1F	12936411	XRRXESAMJYXKGO-UHFFFAOYSA-N	299.349	3.354	30	40	CGEB	
N#C[C@]1(Nc2ccccc2Cl)C(=O)Nc2ccccc21	4147691	UHMSDAFFVJSUIK-OAHLLOKOSA-N	283.718	3.123	30	40	CGEB	
O=C(/C=C/c1ccsc1)c1ccc(N2CCOCC2)cc1	5129659	QFQRGYLLVWKWFB-LZCJLJQNSA-N	299.395	3.481	30	40	CGEB	
Cc1nc(-c2ccco2)ccc1C(=O)NC1(C#N)CCCC1	69592868	TTYNCRYLGDLQEV-UHFFFAOYSA-N	295.342	3.216	30	40	CGEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N\c1ccccn1	18213087	XISFMIOZQHQMNS-WQRHYEAKSA-N	278.315	3.032	30	40	CGEB	
N#Cc1c(N)cc(N)nc1SCc1ccc(Cl)s1	39996303	FHDCXDDJICKKCS-UHFFFAOYSA-N	296.808	3.125	30	40	CGEB	
CCCc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225855145	HTKAWFRZGOYOKU-UHFFFAOYSA-N	257.312	3.082	30	40	CGEB	
CCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1	225881531	SIDYVZIKYHBYHM-UHFFFAOYSA-N	261.712	3.408	30	40	CGEB	
COC1(OC)CC(C#N)(c2ccc(OCC3CC3)cc2)C1	96508993	DAKGFMULBDQTJY-UHFFFAOYSA-N	287.359	3.020	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C(=N/Nc1ccccc1)C2=O	4266969	OMFNIVCANVSVRU-YSIIYDHVSA-N	284.359	3.049	30	40	CGEB	
COc1ccc(/C=N/N(C)c2ccccc2)c(OC)c1	7351068	IOTFNPLELFIECY-SFQUDFHCSA-N	270.332	3.174	30	40	CGEB	
O=C1c2ccccc2C(=O)C1/C=N/c1ccccc1F	100947756	UGIHRADPDNYNIB-GIJQJNRQSA-N	267.259	3.223	30	40	CGEB	
CCOc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1	490727	AGXCGBRUCXUNAZ-CXUHLZMHSA-N	282.295	3.407	30	40	CGEB	
COc1c(Cl)c(C)c(Cl)c(C)c1C#CC(=O)O	1610641	PJEYVWSMGVUORE-UHFFFAOYSA-N	273.115	3.055	30	40	CGEB	
O=C1CCCC[C@H]1C(=O)C(F)(F)C(F)(F)C(F)(F)F	100491516	UIGUVAREBFMONS-RXMQYKEDSA-N	294.166	3.148	30	40	CGEB	
N#CC1(C(=O)Nc2ccc3nccnc3c2)CCCCC1	57395694	IMCVTZRZKLGKAT-UHFFFAOYSA-N	280.331	3.042	30	40	CGEB	
CCOc1ccc(C/N=C/c2cccc(OC)c2O)cc1	44836070	IETGITCHYHVKIM-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
COC1=CC(=O)S/C1=C\Nc1ccc(Cl)cc1	100318298	YSEDHLLOORDDIR-XFFZJAGNSA-N	267.737	3.397	30	40	CGEB	
COc1ccccc1Oc1cc(C#N)c(C#N)cc1[N+](=O)[O-]	2766438	ORSXVLYVQRQMBM-UHFFFAOYSA-N	295.254	3.139	30	40	CGEB	
COC(=O)c1sc2cc([N+](=O)[O-])cc(N=[N+]=[N-])c2c1N	15218818	ROFFMEDUOAOAPJ-UHFFFAOYSA-N	293.264	3.120	30	40	CGEB	
CC(C)(CNC(=O)c1cccc(C#N)c1)c1ccsc1	1888918136	GXJDUKRQXWNUFC-UHFFFAOYSA-N	284.384	3.327	30	40	CGEB	
N#Cc1cccc(COc2ccccc2[N+](=O)[O-])c1	5869588	CKFKMGDSEZVMGP-UHFFFAOYSA-N	254.245	3.045	30	40	CGEB	
C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1	20159955	PQIWIPXHWKNYKE-LICLKQGHSA-N	296.286	3.008	30	40	CGEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)c1cccs1	40535142	ZSVHOANEVUTBDX-UHFFFAOYSA-N	288.347	3.421	30	40	CGEB	
COc1ccc(C2=CCN(C[C@H](C#N)CCC#N)CC2)cc1	51402007	HZEUCCHVFQFHQN-HNNXBMFYSA-N	295.386	3.228	30	40	CGEB	
Cc1ccc(NC(=O)NCc2ccccc2)c(C#N)c1	3156055	KMOOCSBLAWTNJW-UHFFFAOYSA-N	265.316	3.188	30	40	CGEB	
COc1cccc(/C=N/Nc2nc3ccccc3o2)c1	4863113	KZXJXGWHWYOUCC-MHWRWJLKSA-N	267.288	3.282	30	40	CGEB	
C=CCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1	4029472	IZIPJUDDGSBLQV-BZSNNMDCSA-N	287.403	3.207	30	40	CGEB	biogenic
CCOc1cccc(/C=N/N2[C@H](C)CCC[C@H]2C)c1O	6539388	FTEVQEDNQWHMKG-MDDWGPDPSA-N	276.380	3.388	30	40	CGEB	
CN(C)CC#C[C@@](O)(c1ccccc1)C1(C)CCCC1	67319223	HZWJTGSKPQMHFP-GOSISDBHSA-N	271.404	3.020	30	40	CGEB	
N#Cc1ccc(OCC(=O)c2ccccc2)c(Cl)c1	7856280	JOJHZFDUBLXOFV-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
CCOc1ccc(-c2nnc(S[C@@H](C)C#N)o2)cc1	8271494	QVSYAGQUTOWEBG-VIFPVBQESA-N	275.333	3.139	30	40	CGEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(C#N)cc1	71876651	PFKMGBXUSGFUJY-KRWDZBQOSA-N	294.402	3.246	30	40	CGEB	
Cc1ncsc1C(=O)N[C@@](C)(C#N)CCc1ccccc1	84065603	IHFXYQUTEJQIKW-MRXNPFEDSA-N	299.399	3.096	30	40	CGEB	
C[C@H](N(C)C(=O)Nc1cccc(C#N)c1)C1(C)CC1	75108108	BRKWZWOQTGLKCZ-NSHDSACASA-N	257.337	3.211	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3c(C)cccc32)cc1C	223731267	UKPWXAHFCOKSPG-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
COc1ccc(N[C@@H](C)c2ccc(C#N)s2)cn1	97104542	WLSLXYUNHWBKGB-VIFPVBQESA-N	259.334	3.196	30	40	CGEB	
Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(C(F)F)c1	575629414	WIKUVEOMQAVNDY-UHFFFAOYSA-N	286.102	3.371	30	40	CGEB	
COc1ccc2c(c1)C(=O)/C(=C\c1ccc(F)cc1)CO2	96993439	CQTFHIZZCNJAPT-WQLSENKSSA-N	284.286	3.493	30	40	CGEB	
CC(C)=NOC(=O)Nc1cc(Cl)nc(Cl)c1	162957	VJBFCDMUXRSVPR-UHFFFAOYSA-N	262.096	3.333	30	40	CGEB	
N#C[C@@H]1Sc2ccccc2N1C(=O)c1ccccc1	5662693	ROWVQNNXSKEBKW-AWEZNQCLSA-N	266.325	3.289	30	40	CGEB	
CN(CCC(=O)Nc1ccccc1C#N)c1ccccc1	19846726	IJEWLCAOZDLYNR-UHFFFAOYSA-N	279.343	3.023	30	40	CGEB	
N#CC1(C(=O)Nc2ccc3c(c2)CCC3)CCCC1	7334391	GSVMAAPLSPDMMH-UHFFFAOYSA-N	254.333	3.198	30	40	CGEB	
COc1ccc(C)cc1CCNCc1cccc(C#N)c1	40012114	BADRCBJGLGLLOK-UHFFFAOYSA-N	280.371	3.208	30	40	CGEB	
CC(C)CCCNC(=O)N[C@H](C)c1ccc(C#N)cc1	31122236	VKWUNSHOYLUGFE-CYBMUJFWSA-N	273.380	3.355	30	40	CGEB	
COc1ccc(Sc2nccc(N(C)C)c2C#N)cc1	20218589	NEYMQHAGYPABSR-UHFFFAOYSA-N	285.372	3.179	30	40	CGEB	
CCC(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2	996041	NZPSQDCOYRVHMV-VIFPVBQESA-N	262.378	3.483	30	40	CGEB	
Cc1ccc(C)c(NC(=O)COc2ccc(C#N)cc2)c1	2625387	UTKQDGFMWSRFSM-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(C#N)cc1	57984891	SJKVCIUTCRREIW-JTQLQIEISA-N	296.292	3.361	30	40	CGEB	
CCc1ccc2c(c1)N[C@]1(C=C(C)OC(O)=C1C(C)=O)O2	100489949	BDQDBHWALQJVPA-MRXNPFEDSA-N	287.315	3.042	30	40	CGEB	
Cc1nc(Sc2ccc(C#N)cc2[N+](=O)[O-])oc1C	12982893	OZIHTYKGGWDTIU-UHFFFAOYSA-N	275.289	3.223	30	40	CGEB	
Cc1nn(C)cc1C(=O)/C=C/c1ccc(Cl)s1	48625387	RECXYUIZDZTTMI-HWKANZROSA-N	266.753	3.340	30	40	CGEB	
Cc1cccc2c1C(=O)N(C)[C@@H](c1ccc(C#N)cc1)N2	69493641	VRDCZWHULOQLMZ-INIZCTEOSA-N	277.327	3.063	30	40	CGEB	
Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)o1	408591299	JLZXESCOTUAGMD-RIYZIHGNSA-N	260.249	3.047	30	40	CGEB	
Cc1cnc([C@@H](C)NCCOc2cccc(C#N)c2)s1	97112395	YLKQAUSOIHLXGV-GFCCVEGCSA-N	287.388	3.053	30	40	CGEB	
C/C(=C/C(=O)N(CCC#N)C1CC1)c1cccc(F)c1	96416928	GICABUXJIWUXRF-BENRWUELSA-N	272.323	3.134	30	40	CGEB	
ON=Cc1cccc2c(Br)cccc12	245240667	RGTUDHIDOOAZAJ-UHFFFAOYSA-N	250.095	3.410	30	40	CGEB	
Cc1cc(CN(C)c2cc(Cl)ccc2C#N)no1	91429309	HMEADKICVZYLKM-UHFFFAOYSA-N	261.712	3.145	30	40	CGEB	
O=C(/C=C/c1ccccc1)O/N=C/c1ccc2c(c1)OCO2	87446	RGSXGYCQUGMOIM-BDNABIFJSA-N	295.294	3.006	30	40	CGEB	
COc1ccc(OC)c(N/C=C/C(=O)c2ccco2)c1	533311	DUEWHUZABRJQRC-BQYQJAHWSA-N	273.288	3.105	30	40	CGEB	
NC(=O)c1cccc(/N=C/c2cccc(Cl)c2)c1	297150	AMJCAYBKZLRUKU-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
CC(C)OC(=N)C(F)(F)C(F)(F)C(F)(F)F	17004989	MCKRJDYXIPRUNQ-UHFFFAOYSA-N	255.133	3.222	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(C)c(F)c2)c1	12945178	ZDKPWNGKXXVRII-UHFFFAOYSA-N	253.276	3.368	30	40	CGEB	
CCCCCCCc1nnc(NC(=O)CC)s1	101896233	DYSHJXUTEBVRCE-UHFFFAOYSA-N	255.387	3.400	30	40	CGEB	
CC1=CC(=O)/C(=C/Nc2ccc(C(C)C)cc2)C(=O)O1	100082643	RBSLZBARGDMSJG-ZROIWOOFSA-N	271.316	3.136	30	40	CGEB	
C[C@H](NC(=O)C1(C#N)CCCC1)c1cccc(F)c1	44293297	MIUKCYOKNVKXQL-NSHDSACASA-N	260.312	3.087	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@]12Nc1cc(Cl)ccc1O2	100490035	PAYMEGDAJMOEKT-CQSZACIVSA-N	293.706	3.133	30	40	CGEB	
N#Cc1c2c(c(=S)n(Cc3ccco3)c1N)CCCC2	13624119	GXDRBJCOFKNYEI-UHFFFAOYSA-N	285.372	3.192	30	40	CGEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)c1ccc(F)cc1	5629817	NOHFSOCPUODSJG-LLVKDONJSA-N	299.301	3.356	30	40	CGEB	
C[C@H](CCO)CNc1cc(C#N)ccc1C(F)(F)F	97096974	JHXBWVUDFMQXHW-SECBINFHSA-N	272.270	3.007	30	40	CGEB	
CCOc1ccc(-n2c(C)cc(C=NO)c2C)cc1	409183387	BQWYGJAVWDQPFV-UHFFFAOYSA-N	258.321	3.301	30	40	CGEB	
O=C(O)[C@@H]1C/C(=N/O)c2cccc3c2[C@@H]1c1ccccc1-3	217614202	HFPSBKMBZPTHQD-PDGVXOHFSA-N	279.295	3.082	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3c(C)cccc32)c(C)c1	223731182	MIRIKGWVXUDIIG-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(c2ccccc2)CO1	42331921	PPWACEXDEIDWJM-RHSMWYFYSA-N	289.375	3.312	30	40	CGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2CC(C)C)c1	225855890	SEFSMXQJSFLIBR-UHFFFAOYSA-N	267.376	3.497	30	40	CGEB	
C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F	95676491	HIXXYZPZBSOJHD-UHFFFAOYSA-N	272.135	3.360	30	40	CGEB	
Cc1cc(=O)oc2cc(/N=C/c3ccccn3)ccc12	296813	UOHBVIWENREYKP-VCHYOVAHSA-N	264.284	3.247	30	40	CGEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	13139525	KGGHGSVSHTYJMV-YBEGLDIGSA-N	299.286	3.160	30	40	CGEB	
c1ccc(/C(=N\Nc2ccccn2)c2ccccn2)cc1	17127483	ZFZHDOZUCPKKKI-HEHNFIMWSA-N	274.327	3.341	30	40	CGEB	
C(=N/c1ccc(N2CCOCC2)cc1)\c1ccccc1	18176847	ZHGDHMCZVQNALJ-NBVRZTHBSA-N	266.344	3.274	30	40	CGEB	
CCOC(=O)[C@H](C#N)c1cc(Cl)cc(Cl)c1	1776010862	UDNZBXAOBFIBMX-SNVBAGLBSA-N	258.104	3.164	30	40	CGEB	
CCCCC[C@H]1C/C(=N\OC(C)=O)C=C(C)[C@@H]1C(=O)OC	14543813	BBBXFXOZTZNUFA-DJAGOGFESA-N	295.379	3.241	30	40	CGEB	
CCC[C@H](O)C#C[C@@](C)(O)c1ccc2ccccc2c1	3156552	KBVCLWTWULUYFW-ZWKOTPCHSA-N	268.356	3.212	30	40	CGEB	
C#CCOc1ccccc1CNCc1ccc(C)cc1	6558942	CUKIKJANLNRWAE-UHFFFAOYSA-N	265.356	3.297	30	40	CGEB	
C[C@H](Oc1ccccc1C#N)C(=O)N1[C@@H](C)CCC[C@@H]1C	107080926	NXKHQJIBEWOUGS-IHRRRGAJSA-N	286.375	3.115	30	40	CGEB	
N#Cc1nc(-c2cccnc2)oc1NCCc1ccccc1	35672299	UXNXHQDLVXGECG-UHFFFAOYSA-N	290.326	3.263	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2scnc2C)c1OC	48374985	LDJMZDRLOKQUJG-BQYQJAHWSA-N	289.356	3.365	30	40	CGEB	
N#CCN(C(=O)Cc1ccc(Cl)cc1Cl)C1CC1	60166967	NCZQWSYPOOKFJD-UHFFFAOYSA-N	283.158	3.050	30	40	CGEB	
COc1ccc([C@H]2CC(=O)C=C(Cl)C2)cc1OC	22127146	OCYLSWDXPYIONM-SNVBAGLBSA-N	266.724	3.273	30	40	CGEB	
Clc1ccccc1/C=N\N1CCN(c2ccccc2)CC1	16776992	LNUJSABVBKJHNN-RGEXLXHISA-N	299.805	3.496	30	40	CGEB	
CC(=O)O/N=C(\c1ccncc1)c1ccc(Cl)cc1	30836294	DLMXURKBMKTWHY-VKAVYKQESA-N	274.707	3.051	30	40	CGEB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@]1(c2ccccc2)CO1	72207942	NBIXUVVBBYYAMJ-PBHICJAKSA-N	291.391	3.461	30	40	CGEB	
CC(C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1	225867174	RCNAGMVLUKAECJ-RYUDHWBXSA-N	260.385	3.005	30	40	CGEB	
CNC(=O)O/N=C(/C[C@](C)(SC)C1CC1)C1CC1	40166297	QVEXRZJUHRUHQV-WZMONFQBSA-N	270.398	3.030	30	40	CGEB	
N#Cc1ccc(/C=C/c2nccn2-c2ccccc2)nc1	191272716	DEODJEXXHSQRJR-CMDGGOBGSA-N	272.311	3.309	30	40	CGEB	
C=CCNC(=O)Nc1c(C)cc(Br)cc1C	48466621	BWJPOXZJTBOWIV-UHFFFAOYSA-N	283.169	3.373	30	40	CGEB	
N#CC[C@H](Cc1nc2ccccc2o1)C(F)(F)F	575423952	HOWAYMCBBPPUKJ-MRVPVSSYSA-N	254.211	3.462	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])cnc1NCC1(c2ccccc2)CC1	84525098	OARVICHEQDQSJP-UHFFFAOYSA-N	294.314	3.005	30	40	CGEB	
COC(=O)c1nc(NN=C(C)C)sc1-c1ccccc1	5377855	YCWYZJGOTRXUGG-UHFFFAOYSA-N	289.360	3.404	30	40	CGEB	
C=CC[C@]12C[C@@H](C)OC1=Nc1ccccc1NC2=O	1609115	SYRXCXSDXGBKQR-MEBBXXQBSA-N	256.305	3.040	30	40	CGEB	
C=CCCC(=O)NC[C@H](c1ccsc1)N(CC)CC	58266449	ALCVBHMXZSTFKI-CQSZACIVSA-N	280.437	3.213	30	40	CGEB	
COc1ccc(OCCN(C)Cc2ccc(C#N)cc2)cc1	48374804	UMWJSYJUDYOLFI-UHFFFAOYSA-N	296.370	3.078	30	40	CGEB	
C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccncc1	5637115	ZJEKSQKTAQKQLZ-DJKKODMXSA-N	280.253	3.332	30	40	CGEB	
CC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1	97045489	CXNXPSXIXGNQHV-UHFFFAOYSA-N	276.365	3.203	30	40	CGEB	
CCC(CC)c1cc(CNc2ccc(C#N)cn2)on1	76064088	WYWPASSUCWIMOS-UHFFFAOYSA-N	270.336	3.457	30	40	CGEB	
CCSc1nc(N)c(C#N)c(C2CCCCC2)n1	225894778	QXAQOWQGRFHRRK-UHFFFAOYSA-N	262.382	3.090	30	40	CGEB	
N#Cc1nccnc1Oc1ccc(-c2ccccc2)nc1	91682379	IHZQKRKNIVLLPP-UHFFFAOYSA-N	274.283	3.203	30	40	CGEB	
CCCS(=O)(=O)/N=C(\O)CC(C)(C)c1ccccc1	96416206	ZCIPCRHNLAFABB-UHFFFAOYSA-N	283.393	3.051	30	40	CGEB	
CN(c1nn(-c2ccccc2F)nc1C#N)C1CCCCC1	256048114	QUUXOQSICAPXLR-UHFFFAOYSA-N	299.353	3.047	30	40	CGEB	
CCCCC[C@@H](O)C#Cc1cc(F)ccc1OC	95633652	NEQRHNPVFBHLSY-CQSZACIVSA-N	250.313	3.127	30	40	CGEB	
Cc1ccc(C)c(C(=O)/C(Cl)=C(\Cl)C(=O)O)c1	162121	SZYIVTYQGGBQGW-MDZDMXLPSA-N	273.115	3.260	30	40	CGEB	
CCCn1ccnc1SCc1ccc(C#N)cc1	54169967	JPVOPRSHJQLVLN-UHFFFAOYSA-N	257.362	3.457	30	40	CGEB	
O=C1C=CC(=O)C1=Cc1ccc(Cl)c(Cl)c1	1719731	AFIRMNLQOYHSID-UHFFFAOYSA-N	253.084	3.085	30	40	CGEB	
C=CCn1cc(-c2ccccc2)[n+]2c1CCCCC2	3212767	FUXOCLWJLOFVFS-UHFFFAOYSA-N	253.369	3.355	30	40	CGEB	
C[C@@H]1CS/C(=N/c2ccc(Br)cc2)N1	6792177	BQXQEFCFDOVSNY-SSDOTTSWSA-N	271.183	3.162	30	40	CGEB	
N#CC1(C(=O)N2CCc3ccccc3C2)CCCCC1	44384995	PBUSXLNNSIQVCH-UHFFFAOYSA-N	268.360	3.045	30	40	CGEB	
C/C(=N\Nc1cnccn1)c1ccccc1C(F)(F)F	44656473	FHQSHVXHKCYLEW-DJKKODMXSA-N	280.253	3.332	30	40	CGEB	
C=CCNc1nnc(SCCOCCC(C)C)s1	58154938	RTSXRROPFYNYSE-UHFFFAOYSA-N	287.454	3.291	30	40	CGEB	
CC(=O)NCc1ccc(C(=O)/C=C/c2ccsc2)s1	9218528	UBOYUPNAFUMZSI-DUXPYHPUSA-N	291.397	3.342	30	40	CGEB	
N#Cc1ccccc1OCc1nc(-c2ccccc2)no1	13985491	KDWRHXJBXMLSEB-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
N#Cc1ccccc1CSc1nnc(NC2CC2)s1	9482993	DYKOPRJKZYBTRJ-UHFFFAOYSA-N	288.401	3.276	30	40	CGEB	
COc1cc(C#N)ccc1CS[C@@H](C)c1nc(C)no1	95980749	BUIUISSDALXFSQ-VIFPVBQESA-N	289.360	3.253	30	40	CGEB	
CCO/C=C/C(=O)c1ccc(F)c(Br)c1	82556906	OYFLQLIJUQKIAK-AATRIKPKSA-N	273.101	3.321	30	40	CGEB	
C=CCOc1cccc(NC(=S)NCc2ccncc2)c1	225334491	WGBPUYMRFJJJND-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
CC(C)c1ccccc1/N=C/c1ccc(OCC(N)=O)cc1	146232453	CMZILLLYJUUMAH-RGVLZGJSSA-N	296.370	3.425	30	40	CGEB	
C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(C#N)cc1	13350861	DHYUUYWRXCDRCV-WOJGMQOQSA-N	279.299	3.093	30	40	CGEB	
COc1ccc(CN2[C@H]3CCC[C@@H]2CC(=NO)C3)cc1	13999906	YEIFPAICVRIARE-GASCZTMLSA-N	274.364	3.042	30	40	CGEB	
Cc1ccc(/C=N\S(=O)(=O)c2ccc(C)cc2)cc1	2585340	CEZQVKAFKQRFDG-WJDWOHSUSA-N	273.357	3.111	30	40	CGEB	
Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1	19419351	OOCGTGSMQPXZCW-QGOAFFKASA-N	299.443	3.208	30	40	CGEB	
C#CCOC(=O)c1sc2ccccc2c1Cl	1802763	JTMWRHARBPLZRL-UHFFFAOYSA-N	250.706	3.345	30	40	CGEB	
C=C(C)CN(CC)C(=O)Cc1cccc2cccnc12	42706230	SOVBGUYFGWLYSO-UHFFFAOYSA-N	268.360	3.202	30	40	CGEB	
CC[C@@]1(C)Cc2c(C#N)c(N)sc(=S)c2CO1	6499038	DWOZBVPZDFQNFG-LBPRGKRZSA-N	266.391	3.173	30	40	CGEB	
O=C1C=CC(=O)[C@H]2[C@@H]1Cc1ccccc1[C@@H]2c1ccccc1	103014813	QNBAWRLRUSCAMO-LSTHTHJFSA-N	288.346	3.315	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCO2	13118170	VUPTWGBCLYTXFD-SOFGYWHQSA-N	252.269	3.311	30	40	CGEB	
CCCCCNC(=O)c1ccc(Cl)c(C#N)c1	95462459	YTIBJQYVUJKQRG-UHFFFAOYSA-N	250.729	3.132	30	40	CGEB	
Cc1cc(N/N=C/c2cccnc2)nc(-c2ccccc2)n1	4017519	POSICMUFITUOCJ-XDHOZWIPSA-N	289.342	3.293	30	40	CGEB	
COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2C)cc1	49896074	CTJJQYYIDRSSKW-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
N#Cc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1	14389024	GNEVEIZZHPRVSU-UHFFFAOYSA-N	259.211	3.056	30	40	CGEB	
CC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C#N)o2)cc1	5540563	YECGNTJEZBNLII-JTQLQIEISA-N	283.283	3.218	30	40	CGEB	
Cc1nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2o1	15540154	DFBMBDFFWHCASM-UHFFFAOYSA-N	277.283	3.260	30	40	CGEB	
Cc1nc(CCNc2ccc(C#N)cc2F)cs1	69517291	DUCSJGMRTCATQH-UHFFFAOYSA-N	261.325	3.117	30	40	CGEB	
N#Cc1csc(C(=O)N2CCC3(CCCCC3)C2)c1	84113901	VIPLDERLOBIUMZ-UHFFFAOYSA-N	274.389	3.416	30	40	CGEB	
N#Cc1ccc(OCc2cccnc2)c(Br)c1	216844555	HQDPJUGIEFLIHK-UHFFFAOYSA-N	289.132	3.295	30	40	CGEB	
C=C[C@]1(C)CC(=O)O[C@@H](COCc2ccccc2)C1	22005302	BJLTUDZBDSRQPV-ZBFHGGJFSA-N	260.333	3.101	30	40	CGEB	
CCCCOc1ccc(-c2cc(CC#N)n[nH]2)cc1	72220388	KGSQFXVGPNUESO-UHFFFAOYSA-N	255.321	3.322	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\N=c2\[nH]c3ccccc3s2)cc1	31904356	WVQRTTNMKYRIPJ-DHDCSXOGSA-N	298.327	3.072	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1ccccc1	223703249	HWYOMGWJFXOWED-UHFFFAOYSA-N	268.316	3.118	30	40	CGEB	
C=C(C)CN(C)C1CCC(NC(=O)OC(C)(C)C)CC1	96455317	LOQRTTADAMTEAN-UHFFFAOYSA-N	282.428	3.330	30	40	CGEB	
CCC(=O)OCC#Cc1cc(Cl)cc(Cl)c1	95632918	RDIIQUCQNNIEKT-UHFFFAOYSA-N	257.116	3.298	30	40	CGEB	
N#CCCN(Cc1ccccc1)C(=O)Cc1ccccc1	5682254	SUSFJBZJTRAVAK-UHFFFAOYSA-N	278.355	3.172	30	40	CGEB	
OCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2530940	UJCNFCSCLGBVAN-UHFFFAOYSA-N	278.114	3.432	30	40	CGEB	
Cc1cc(CSc2nc(C)c(C)c(C)c2C#N)no1	5260341	MCMDZEULPSWFKZ-UHFFFAOYSA-N	273.361	3.467	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCCc3cc(F)c(F)cc32)c1	31926966	GQZQOKZYZQQYRT-UHFFFAOYSA-N	298.292	3.429	30	40	CGEB	
N#C[C@@H](Cc1cccnc1)C(=O)Nc1cccc(Cl)c1	419706	SMMVQCGECIFXPL-GFCCVEGCSA-N	285.734	3.056	30	40	CGEB	
Cc1ccc(OCc2nc(C#N)c(N3CCCCC3)o2)cc1	552967	TYWPCYXXNXALQH-UHFFFAOYSA-N	297.358	3.424	30	40	CGEB	
CCCCCCCCn1nnnc1C(F)(F)F	1577930	FGROMQYDOJHCHQ-UHFFFAOYSA-N	250.268	3.052	30	40	CGEB	
N#Cc1ccc(COC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1	104885396	WKVOYVDBDLQUCC-KKUMJFAQSA-N	255.317	3.038	30	40	CGEB	
COC1=C(C(C)(C)C)C(=O)C(=O)C(C(C)(C)C)=C1	2272338	PSHQNKZZWLAASE-UHFFFAOYSA-N	250.338	3.057	30	40	CGEB	
N#Cc1ccc(C(=O)NC2CCCCCCC2)cc1	3222439	DCZBMAHKCLFHOR-UHFFFAOYSA-N	256.349	3.401	30	40	CGEB	
C=CCNCc1cc(CC=C)c(OCC)c(OC)c1	13731220	RRRYQVSIGKBLMR-UHFFFAOYSA-N	261.365	3.098	30	40	CGEB	
Cc1c(-c2nc[nH]n2)sc(C#N)c1-c1ccccc1	5721530	XJGJSLUJBKOBOQ-UHFFFAOYSA-N	266.329	3.380	30	40	CGEB	
CC[C@@H](NCC#N)c1ccccc1Br	95985887	LIBAADLCKQHFQV-LLVKDONJSA-N	253.143	3.013	30	40	CGEB	
N#Cc1ccc(NC[C@H]2CSCCS2)cc1Cl	75109956	DRKARVSAHQZWAL-NSHDSACASA-N	284.837	3.472	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1NCCCCCC(=O)O	35671858	CVIFKZZYEUBKNE-UHFFFAOYSA-N	299.330	3.270	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)CCc1ccco1	39975989	XCNBIYZCMIJREX-UHFFFAOYSA-N	275.373	3.489	30	40	CGEB	
N#CC1(c2ccccc2)CCC2(CC1)NCCS2	43827936	GXRZOTTXYNIPRZ-UHFFFAOYSA-N	258.390	3.055	30	40	CGEB	
C=C(C)CN(CC)C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	190349248	CXPPYBZPSANVNV-KGLIPLIRSA-N	282.428	3.045	30	40	CGEB	
N#C[C@H]1C(=O)N[C@@H](c2cccs2)C[C@H]1c1cccs1	5770599	IVWPPTBECFOESB-GMTAPVOTSA-N	288.397	3.294	30	40	CGEB	
C/C(=C\C(=O)c1cccc(C(F)(F)F)c1)N(C)C	12350177	YAXJIMUPTRNSNK-VQHVLOKHSA-N	257.255	3.354	30	40	CGEB	
CC[C@H](CC#N)NC(=O)Nc1ccc(C(C)=O)c(Cl)c1	162297392	SFQCAFKLJXJMSH-SNVBAGLBSA-N	293.754	3.356	30	40	CGEB	
COc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1	8125603	GFIBXMPJJVKBSB-IZZDOVSWSA-N	292.338	3.413	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2ccc(N(C)C)cc2)C1=O	3639232	XAPOXXKWXACDTJ-NPRUJURCSA-N	258.365	3.438	30	40	CGEB	
CC/C(=C/C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-]	1700675	LAUSIHIXQCNLQG-ARJAWSKDSA-N	269.116	3.390	30	40	CGEB	
Cc1cccc(-c2nc(COc3ccccc3C#N)no2)c1	32322859	YSYJQKKPKGSRAP-UHFFFAOYSA-N	291.310	3.496	30	40	CGEB	
C=C(C)[C@H]1Cc2c(C)nn(C(=O)c3ccccc3)c2C1	517334	PZNPTEZHJAKADI-AWEZNQCLSA-N	266.344	3.171	30	40	CGEB	biogenic
CC(C)CNc1oc(COc2ccc(F)cc2)nc1C#N	108493	RUTJCEGCJSAXNX-UHFFFAOYSA-N	289.310	3.332	30	40	CGEB	
C[C@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1	4713338	QDWKJWZJSSEORS-RWIAMRTKSA-N	260.293	3.115	30	40	CGEB	
COc1ccccc1/C=N\Nc1ccccc1[N+](=O)[O-]	4729016	KAGADRJJCLKSAF-GDNBJRDFSA-N	271.276	3.049	30	40	CGEB	
Oc1ccccc1/C=N/N=C\CCc1ccccc1	8637428	MZTZFSDMDKIZDC-BQWARBPISA-N	252.317	3.430	30	40	CGEB	
Cc1ccc(C(=O)/C=C2\Nc3ccccc3OC2=O)cc1	102891104	XVEUDWMWNFFCIS-UVTDQMKNSA-N	279.295	3.093	30	40	CGEB	
CCc1nn(C)c(CC)c1CNc1ccc(CC#N)cc1	97115663	JHFKOJKXMYRCSZ-UHFFFAOYSA-N	282.391	3.223	30	40	CGEB	
CC(C)c1noc(CSc2ccc(C#N)cc2)n1	65621689	KORVDVSLXMQOPA-UHFFFAOYSA-N	259.334	3.357	30	40	CGEB	
C=CCCO[C@H](C)C(=O)O[C@H](C)c1nc2ccccc2o1	95461461	QGSSFTZIKHDTTM-VXGBXAGGSA-N	289.331	3.413	30	40	CGEB	
C[C@@](O)(C#Cc1ccc(F)c(F)c1)c1ccccc1	95631862	RRFIMKOBEHZVLZ-MRXNPFEDSA-N	258.267	3.224	30	40	CGEB	
N#Cc1ccc(N[C@@H]2CCOC3(CCCCC3)C2)nc1	98020522	WYJUCOMTMRNUGL-CQSZACIVSA-N	271.364	3.247	30	40	CGEB	
C=CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	172173660	DUGPIOKBIPJTIU-UHFFFAOYSA-N	299.340	3.189	30	40	CGEB	
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1F)OCO2	345267	XVGXOBULGOOYOR-FRKPEAEDSA-N	288.234	3.213	30	40	CGEB	
CCN(CC)c1ccc(/C=N/c2ncccn2)cc1	3020432	NYOBAOBXQGVIGW-LDADJPATSA-N	254.337	3.073	30	40	CGEB	
COc1cc(/C=N/c2ccc(C)cc2O)ccc1O	243755	VGBMZWFTOJHUAH-CXUHLZMHSA-N	257.289	3.165	30	40	CGEB	
CN(C)CCS/C(=N\c1ccccc1)n1cccc1	17221121	CMWKHVOKWXCYMG-NXVVXOECSA-N	273.405	3.319	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/N=C\c1ccc(Cl)cc1	19834077	YYGSHWACJURTKW-MFOYZWKCSA-N	283.718	3.115	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2	5070825	YOSCHXBWQNRKNN-VXLYETTFSA-N	294.314	3.128	30	40	CGEB	
N#Cc1c(-c2cccnc2)cc(-c2ccccc2)nc1N	20293016	FBSRDNIWDUKMQY-UHFFFAOYSA-N	272.311	3.264	30	40	CGEB	
C=CCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21	100511504	KHMZYABHJMMHAH-MNDPQUGUSA-N	277.327	3.035	30	40	CGEB	
CCN1CCN(c2ccc(/N=C/c3ccco3)cc2)CC1	4739522	PBEDRWHESSMPJJ-NBVRZTHBSA-N	283.375	3.172	30	40	CGEB	
C=CC[C@]1(NCCc2ccccc2)C[C@@H](C)N(C)C[C@@H]1C	2384438	HOFFNRHAINUGIB-SCTDSRPQSA-N	286.463	3.494	30	40	CGEB	
Cc1ccc(-c2nc(CN(C)C[C@H](C)C#N)cs2)o1	49001453	RMBILKPPHKVTHG-SNVBAGLBSA-N	275.377	3.303	30	40	CGEB	
C#CCOC(=O)c1ccc2oc(-c3ccc(F)cc3)nc2c1	73634092	GVWLLIPJZZTKLV-UHFFFAOYSA-N	295.269	3.424	30	40	CGEB	
C=C(Br)COc1cc(N)cc2occc12	72207464	FRYRKVOTJKIJJU-UHFFFAOYSA-N	268.110	3.302	30	40	CGEB	
C=CCOc1ccc(NC(=S)N[C@@H](C)CC)cc1	225273374	APKLAEXTGDQLGD-NSHDSACASA-N	264.394	3.336	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1N1CCC(C)CC1	225866509	BEJIXALZOFNFKU-LBPRGKRZSA-N	260.385	3.149	30	40	CGEB	
COCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1	225882019	CFUWQFBTEQGOJD-UHFFFAOYSA-N	291.738	3.034	30	40	CGEB	
N#Cc1ccccc1N/C=C/C(=O)c1ccc2c(c1)OCO2	44842508	YWGSUMLNSVJTNW-BQYQJAHWSA-N	292.294	3.095	30	40	CGEB	
Cc1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)ccn1	198088565	MKSCAHLABAKZMC-UHFFFAOYSA-N	295.191	3.356	30	40	CGEB	
C=CCN(c1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	230098612	KAGDCBROIHRBRQ-IQQLGFHWSA-N	256.349	3.308	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)c1cc(Br)ccc1F	40357333	ZQOFLPVJJKAWMK-LBPRGKRZSA-N	299.143	3.010	30	40	CGEB	
Cc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1[N+](=O)[O-]	11336129	UVKFPMNNJYWQCA-KPKJPENVSA-N	295.294	3.431	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1OC	13719075	GUNGVTAYGMJEQW-MDZDMXLPSA-N	298.342	3.216	30	40	CGEB	
C[C@@H]1CCCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1	2630907	KKLUVSYNDMSXMJ-LLVKDONJSA-N	291.782	3.025	30	40	CGEB	
COc1ccc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)cc1	32912660	QOJMFRDSDQRGBT-GFCCVEGCSA-N	295.342	3.450	30	40	CGEB	
N#Cc1ccc(Sc2ccc(N)cc2)c([N+](=O)[O-])c1	6615280	YATSANHJOXTMOX-UHFFFAOYSA-N	271.301	3.200	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1	3279705	BSBZOHAYBSDTJN-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc(Cl)c1	100404397	JUDRRCXCMOMMFY-LCYFTJDESA-N	299.713	3.438	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1	6490234	OKXXCBRULLIOHC-RMKNXTFCSA-N	285.303	3.016	30	40	CGEB	
N#Cc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1	5576437	TZTOCYWTRXEPCH-UHFFFAOYSA-N	287.702	3.196	30	40	CGEB	
C=CC[C@@H](C)NC(=O)CCc1c[nH]c2ccc(C)cc12	73769627	KIIFMJFDFAZERG-CYBMUJFWSA-N	270.376	3.490	30	40	CGEB	
CCC[C@@H](C#N)NC(=O)c1cc(C(CC)CC)no1	96423637	MKJNHKXDQNNZPA-NSHDSACASA-N	263.341	3.000	30	40	CGEB	
C#CCN(C(=O)CCCc1ccccn1)C1CCCCC1	71903515	IINXCTZUBJYVOG-UHFFFAOYSA-N	284.403	3.199	30	40	CGEB	
C=C(C)CN(C)C(=O)Nc1cc(CSCC)ccn1	97107689	MZQLJPOICNFREB-UHFFFAOYSA-N	279.409	3.375	30	40	CGEB	
CCOc1ccccc1/N=C\c1ccc(O)c([N+](=O)[O-])c1	408964817	SMYRUISZMMRWGR-YBEGLDIGSA-N	286.287	3.450	30	40	CGEB	
Cc1ccc(C)c(N/N=C2\C(=O)Nc3ccc(C)cc32)c1	223723708	FNMYOLDVBPMYSK-UHFFFAOYSA-N	279.343	3.380	30	40	CGEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631924	QYMIFXMURDXJMY-CXAGYDPISA-N	276.376	3.243	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc2c(c1)OCO2	664443664	FWMTVXTXJVNZEK-BETUJISGSA-N	286.331	3.130	30	40	CGEB	
Cc1ccnc(S/C=C/C(=O)c2ccccc2)n1	174405	ZMSFZCBOUJTEJG-CSKARUKUSA-N	256.330	3.274	30	40	CGEB	
CNC(=N)N/N=C(/C)c1ccc2c(ccc3ccccc32)c1	5640492	PXQRKCZCEKGLED-MTJSOVHGSA-N	290.370	3.461	30	40	CGEB	
C/C(=N/NC(=S)Nc1ccccc1C)c1ccccn1	17253027	XQRQVHGTKWQPQV-PDGQHHTCSA-N	284.388	3.101	30	40	CGEB	
CC(C)=CCC/C(C)=C\CC/C(C)=N\NC(=N)N	17376384	XJAJMKSELBJGPB-XUSIOCRTSA-N	250.390	3.318	30	40	CGEB	
CCC/C(C)=N\Nc1nnc2c(n1)[nH]c1c(C)cccc12	4482369	ZTEFYGAXPUJQLX-ZDLGFXPLSA-N	282.351	3.402	30	40	CGEB	
COc1ccc(N/C(C)=C\C(=O)C(F)(F)F)cc1	100326592	VJPJVALPZDUGPY-FPLPWBNLSA-N	259.227	3.142	30	40	CGEB	
CC(C)C(=O)[C@H](C#N)C(=O)c1ccc(C(F)(F)F)cc1	101635130	YXSVXZMBHTXMQX-NSHDSACASA-N	283.249	3.253	30	40	CGEB	
COc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1	4701523	RTCVAWRRHHSOCC-WCIBSUBMSA-N	254.285	3.297	30	40	CGEB	
CCN(CCOc1ccc(C#N)cc1)Cc1ccccc1	34652382	PXOLNZUOPJAOCZ-UHFFFAOYSA-N	280.371	3.459	30	40	CGEB	
O=[N+]([O-])c1ccccc1S/N=C\c1ccccc1O	104156543	SYZQVCTZKHWQJS-ZROIWOOFSA-N	274.301	3.427	30	40	CGEB	
N#Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c1	27867908	MEZXRTJSQQINRB-OLZOCXBDSA-N	296.292	3.409	30	40	CGEB	
CC(C)c1n[nH]c(/N=C(\O)C2=NO[C@H](c3ccccc3)C2)n1	58329967	JNKMASIQJVGENI-LBPRGKRZSA-N	299.334	3.034	30	40	CGEB	
N#C[C@H]1[C@@H]2c3ccccc3[C@H](c3cccc(C=O)c32)[C@H]1C#N	100889267	HMFYKDUPZNZYQX-ISARSNTHSA-N	284.318	3.369	30	40	CGEB	
Cn1cccc1[C@H]1CCCN1Cc1ccc(C#N)cc1	9112947	PFYFVDYHIHKXKS-QGZVFWFLSA-N	265.360	3.234	30	40	CGEB	
CCO/C=N/c1sc(C(=O)OC(C)C)c(C)c1C#N	6843392	QUPPQZXGNLCNSP-VIZOYTHASA-N	280.349	3.190	30	40	CGEB	
O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2	7745394	OYGBQAQBDWLOHK-GQCTYLIASA-N	282.295	3.060	30	40	CGEB	
N#Cc1ccc(Cn2ccc(=O)c3sccc32)c(F)c1	71922095	RPPCTXSZWTYURV-UHFFFAOYSA-N	284.315	3.122	30	40	CGEB	
N#CC1(C(=O)NC/C=C/c2ccccc2)CCCCC1	71902887	WLQSVMJCTPEIKF-JXMROGBWSA-N	268.360	3.290	30	40	CGEB	
C/N=C(/NCCCCSC)N[C@@H](C)c1ccccc1	88989089	FPMBGKYEOJIODL-ZDUSSCGKSA-N	279.453	3.056	30	40	CGEB	
NC(=O)Cn1cc(/C=N/c2cccc(F)c2)c2ccccc21	409385133	JKQXNKNVPKHWNC-AWQFTUOYSA-N	295.317	3.016	30	40	CGEB	
C=C(Cl)CN1CCC([C@@H](O)c2ccccc2)CC1	45914103	KHNKWHDYBHSKBO-HNNXBMFYSA-N	265.784	3.185	30	40	CGEB	
CC1(C)OB(c2ccc(Cl)c(C#N)c2Cl)OC1(C)C	725343314	CYEKIEOTZJKTEU-UHFFFAOYSA-N	297.978	3.164	30	40	CGEB	
[N-]=[N+]=CC(=O)c1ccccc1C#CCCc1ccccc1	5836845	RBUMGDQJMZOAGK-UHFFFAOYSA-N	274.323	3.154	30	40	CGEB	
O[C@@](C#CCN1CCCC1)(c1ccccc1)C1CCCC1	198383	AVWNFUAIXNOOSJ-IBGZPJMESA-N	283.415	3.164	30	40	CGEB	
O=C(/C=C/c1cn(-c2ccc(F)cc2)nn1)c1ccccc1	1889125216	AIVVHGTXKRNGRH-DHZHZOJOSA-N	293.301	3.303	30	40	CGEB	
Cc1ccc(-n2ccnc2S[C@@H](C)C#N)cc1C	10271162	OJIQGPHFAZTQIG-LBPRGKRZSA-N	257.362	3.493	30	40	CGEB	
Cn1cnc2cc(/N=C/c3ccccc3O)ccc21	13590333	VTKIGSGDMSUXQE-CXUHLZMHSA-N	251.289	3.030	30	40	CGEB	
N#Cc1c(O)nc2cccc3c2c1-c1ccccc1C3=O	13829306	MYMLJUOAANBFOS-UHFFFAOYSA-N	272.263	3.023	30	40	CGEB	
C=CCOCc1ccc(C(=O)NC2CCCCC2)cc1	4672551	VYOOVHLBYYMYFE-UHFFFAOYSA-N	273.376	3.452	30	40	CGEB	
CC1=CCC[C@H](C)[C@H]1CN(CCC#N)C[C@@H]1CCOC1	225514074	ODFYCODYORYLRZ-ULQDDVLXSA-N	276.424	3.231	30	40	CGEB	
N#Cc1ccccc1CN1CCC(N2CCCCC2)CC1	40444267	SRDLYJIKYUYUCB-UHFFFAOYSA-N	283.419	3.009	30	40	CGEB	
CSc1ccc(CNc2nnc(C)c(C)c2C#N)cc1	48962893	FZSFUPYFRLJERB-UHFFFAOYSA-N	284.388	3.299	30	40	CGEB	
CC(C)c1nncn1CCNc1c(Cl)cccc1C#N	96483046	VENAWTCPHVYSMN-UHFFFAOYSA-N	289.770	3.039	30	40	CGEB	
N#CCCn1cc(C(=O)O)c(-c2ccc3ccccc3c2)n1	5000343	FYEIXHBXROSAAP-UHFFFAOYSA-N	291.310	3.315	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3)cc1	5046198	JBZMSSXBOYDOIV-BFHYXJOUSA-N	280.389	3.137	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\C=C/c2ccccc2)nc1	17302212	OVCXYRIKVQDISR-ZCSIFUELSA-N	268.276	3.101	30	40	CGEB	
N#CCOc1ccccc1/C=N/c1ccccc1O	2766245	SNMMNVNHFGDTOD-GZTJUZNOSA-N	252.273	3.045	30	40	CGEB	
Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)o1	18183356	AHWRWWUIZIZDOP-CAOOACKPSA-N	288.372	3.378	30	40	CGEB	
O=C1C=C(Nc2ccc(Cl)cn2)C(=O)c2ccccc21	101415488	QTWAPWBXTXWOBK-UHFFFAOYSA-N	284.702	3.110	30	40	CGEB	
C[C@H]1CCC[C@@H](NC(=O)/C=C/c2cccc(C#N)c2)C1	33175516	XRHPIEUPRPPDRS-FTJFNGAWSA-N	268.360	3.266	30	40	CGEB	
C#CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1	408588957	CKQGPUIQSPIKSG-DEDYPNTBSA-N	290.322	3.121	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1cccc(N2CCCC2=O)c1	7350066	AQUFGOUMLAWOSE-CMDGGOBGSA-N	292.338	3.105	30	40	CGEB	
C[C@@H]1CCC[C@@H](C(=O)NCc2cc(C#N)ccc2F)C1	80790744	AVPRAXGHMXPBBD-DGCLKSJQSA-N	274.339	3.140	30	40	CGEB	
C/C(=N/OC(=O)c1ccccc1O)c1cccs1	17186352	CJHJYHCGIPBGJR-ZROIWOOFSA-N	261.302	3.035	30	40	CGEB	
CCCCCCNC(=O)N[C@@H](C)c1ccc(C#N)cc1	31104560	NQBRJRZIQTTWRM-ZDUSSCGKSA-N	273.380	3.499	30	40	CGEB	
N#Cc1ncn(Cc2csc3c(Cl)cccc23)n1	84840253	DROXMUOGHFLBAA-UHFFFAOYSA-N	274.736	3.066	30	40	CGEB	
C[C@H]1CCCCN1CCCCNc1cnccc1C#N	94136736	VMSHAQIGSPYTBH-AWEZNQCLSA-N	272.396	3.020	30	40	CGEB	
CCc1nnc(Sc2nc(C)c(C)o2)c(C#N)c1CC	95411906	CLBJXIXMAPCHTJ-UHFFFAOYSA-N	288.376	3.229	30	40	CGEB	
CSC(=S)[C@@H](C=O)c1ccc(Br)cc1	3210655	CIQJLKFLVZRJKD-VIFPVBQESA-N	289.219	3.422	30	40	CGEB	
N#Cc1c(N2CCCC2=O)sc2c1CCCCC2	1014148	VRNTUVFJANJYMD-UHFFFAOYSA-N	260.362	3.015	30	40	CGEB	
Cc1cc2c(cc1C=C1C(=O)CC(C)(C)CC1=O)OCO2	6203392	YPKKHYRZJYTCIT-UHFFFAOYSA-N	286.327	3.065	30	40	CGEB	
C=CCN[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1	3280079	NWNRFGCOCUQLSZ-KRWDZBQOSA-N	296.370	3.151	30	40	CGEB	
N#Cc1ccc(Oc2cc(Cl)nc(N)n2)c(Cl)c1	43534974	LAJXUVQQSHGTGM-UHFFFAOYSA-N	281.102	3.030	30	40	CGEB	
N#Cc1c(F)cccc1N1CCN(Cc2ccccc2)CC1	57398745	VIJUHQNGQHKMRJ-UHFFFAOYSA-N	295.361	3.020	30	40	CGEB	
CCCCCCCCOC(=O)c1[nH]cnc1/N=N\N(C)C	104076149	LISRSHBZPVZYLB-ZCXUNETKSA-N	295.387	3.487	30	40	CGEB	
CCn1c(S[C@@H](C)C#N)nc2sc(C)c(C)c2c1=O	3374175	XNEVSXPVDRTBIM-ZETCQYMHSA-N	293.417	3.099	30	40	CGEB	
Cc1oc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C#N)c1C	59502768	XZAAXFDFGISERL-FRKPEAEDSA-N	285.259	3.133	30	40	CGEB	
C#CC[C@H](OC(=O)CCCCCCC(C)=O)C1CC1	96013446	HKYUIACTCSLHNG-HNNXBMFYSA-N	264.365	3.261	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	7586615	PHZHAWBIKMOCHZ-IZZDOVSWSA-N	267.328	3.354	30	40	CGEB	
Cc1cc(C(=O)O[C@@H](C)C(C)(C)C#N)nn1-c1ccccc1	89600910	ADXIXBAHDXYDMN-ZDUSSCGKSA-N	297.358	3.276	30	40	CGEB	
Fc1ccc(/N=C/c2ccc(N3CCOCC3)o2)cc1	409009813	IIUCNVVNKDFRQO-GZTJUZNOSA-N	274.295	3.006	30	40	CGEB	
Cc1nc(N2CCCc3ccccc32)ccc1/C=N/O	72224948	YUFCMGCYUNHJFU-GZTJUZNOSA-N	267.332	3.282	30	40	CGEB	
CCOC(=O)c1ccc(-n2c(C)cc(C#N)c2C)cc1	223715299	YWKCWFXOKRSIKK-UHFFFAOYSA-N	268.316	3.143	30	40	CGEB	
C=CCC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	89065441	FWLANCKSKXDFAN-OAHLLOKOSA-N	283.368	3.055	30	40	CGEB	
CC1(C)OB(c2ccc3c(Cl)nccc3c2)OC1(C)C	575435699	FZAXJTODJAPVDY-UHFFFAOYSA-N	289.571	3.187	30	40	CGEB	
C=CCCCCCCCC/C=C/C[C@H](O)C[C@@H](O)CO	72320374	XGZOTDFONIAWEC-PUENXVRKSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
COc1cccc([C@@H](C#N)c2cnc3ccccc3n2)c1	5640585	JWUPMOLYAOEPHX-CQSZACIVSA-N	275.311	3.294	30	40	CGEB	
COc1ccc(/C=C2\C(=O)ON=C2c2cccc(C)c2)cc1	5815357	JCSVILSQAFQQDO-WJDWOHSUSA-N	293.322	3.348	30	40	CGEB	
COc1cc(C#N)ccc1OCc1ccccc1C#N	7006414	RFBOTJGSRAGXQS-UHFFFAOYSA-N	264.284	3.018	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccc(F)cc2)C[C@@H]2[C@H]1C2(C)C	549037	LFGTVYBDYOONMK-IUODEOHRSA-N	287.334	3.075	30	40	CGEB	
C[C@H](NC(=O)NOCc1ccccc1)c1ccc(C#N)cc1	31105391	ZWYGBBFHPYVFRW-ZDUSSCGKSA-N	295.342	3.050	30	40	CGEB	
N#Cc1c(N)nnc(-c2ccccc2)c1-c1ccccc1	150147	BBKWQZHLENJDMJ-UHFFFAOYSA-N	272.311	3.264	30	40	CGEB	
N#C[C@@H]1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	4903598	SORVBLCYHAALRU-HNNXBMFYSA-N	292.298	3.101	30	40	CGEB	
O=C1[C@@H](c2ccc(Cl)cc2Cl)[C@@H]2CC=C[C@@H]2N1O	4962595	BSIAOHWBQSQEDP-USWWRNFRSA-N	284.142	3.253	30	40	CGEB	
Cc1cc(C)cc(OCC(=O)OCc2ccccc2C#N)c1	7183584	KHWCSYXFQYOJPZ-UHFFFAOYSA-N	295.338	3.297	30	40	CGEB	
C=CCNC(=O)c1ccc(OCc2ccccc2)c(OC)c1	8316811	YLEBIIDVMZHWHE-UHFFFAOYSA-N	297.354	3.190	30	40	CGEB	
C=C(C)CNC(=S)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2	100984417	DATPVEKOFAVZNL-SWLSCSKDSA-N	266.454	3.338	30	40	CGEB	
CCOc1ccc(/C=C/c2nc(C#N)c(NC)o2)cc1	8323872	XSIRTEHBRWFZEF-RMKNXTFCSA-N	269.304	3.157	30	40	CGEB	
Cc1ccc(/C=N/Nc2cccc(C(=O)O)c2)s1	5163328	HOOITILMBYHXIK-RIYZIHGNSA-N	260.318	3.201	30	40	CGEB	
CSc1ccc(C)c(C(=O)N(C)[C@H](C)CC#N)c1	69978054	ZBNCRHFIMREQJD-LLVKDONJSA-N	262.378	3.091	30	40	CGEB	
C[C@](C#N)(NC(=O)C[C@@H]1C=CCC1)C1CCCCC1	71908450	AVKUSHXLHLLGGH-CZUORRHYSA-N	260.381	3.321	30	40	CGEB	
CCS[C@H]1CCC[C@@H](NC(=O)C2(C#N)CCCC2)C1	75093916	FTUYKIULJVEFFO-OLZOCXBDSA-N	280.437	3.251	30	40	CGEB	
Cc1ccccc1[C@@H](C#N)NC(=O)c1cccnc1Cl	75611245	ZTNXXZHVYFXPAP-CYBMUJFWSA-N	285.734	3.038	30	40	CGEB	
C=CCOc1ccccc1C(=O)Nc1ccc(C)cn1	30556821	TUVURRLDQPTVPC-UHFFFAOYSA-N	268.316	3.207	30	40	CGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1Br	225889494	DXHUWZGFBPBWJA-UHFFFAOYSA-N	290.164	3.061	30	40	CGEB	
Cc1cc(Br)ccc1-c1ccc(C(=O)NO)o1	226290260	ZVODKZHJBOHPCO-UHFFFAOYSA-N	296.120	3.137	30	40	CGEB	
COc1ccc(C)cc1Nc1ccc(C#N)cc1N	35674544	PVAFHGVXQIXUDB-UHFFFAOYSA-N	253.305	3.201	30	40	CGEB	
CC(C)C(=O)Nc1ccc(CNc2ncccc2C#N)cc1	25568475	HEOFIHTXJHZHTA-UHFFFAOYSA-N	294.358	3.160	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)cn1	25840903	SBOBNFGPIBESGF-UHFFFAOYSA-N	279.343	3.444	30	40	CGEB	
C=CCNC(=O)CSc1ccc2ccccc2c1	3490815	DDZZRNMDUUCCNC-UHFFFAOYSA-N	257.358	3.234	30	40	CGEB	
C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1	3547399	YGNLOUSZTVEPLZ-NSHDSACASA-N	268.291	3.188	30	40	CGEB	
Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2C)S1	16976075	MXOCRJFHQPCTNY-UVTDQMKNSA-N	297.383	3.225	30	40	CGEB	
COc1cc(C)c(NC(=O)c2ccc(C#N)cc2)cc1OC	5616835	IFUOVGYTRFPMRI-UHFFFAOYSA-N	296.326	3.136	30	40	CGEB	
CCOc1ccc2nc(Sc3ncccc3C#N)[nH]c2c1	19846566	FJENNJLVNYYZGN-UHFFFAOYSA-N	296.355	3.379	30	40	CGEB	
C[C@@H](CC#N)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1	97199382	JQEBIQRPVVNTMX-RYUDHWBXSA-N	293.436	3.116	30	40	CGEB	
CN/C(=N\c1cccc(C(F)(F)F)c1)c1ccncc1	20387286	YEHJULUHHQHZSC-UHFFFAOYSA-N	279.265	3.398	30	40	CGEB	
CNC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1	124202709	NSHCYVATBQINMY-UHFFFAOYSA-N	267.288	3.102	30	40	CGEB	
Cc1nc(C(=O)N2c3ccccc3CC[C@H]2C)ccc1C#N	78037180	BMVRPPDBVTUAPI-GFCCVEGCSA-N	291.354	3.243	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1O	6339149	ZCBZWPONPDJAEL-FNORWQNLSA-N	299.282	3.205	30	40	CGEB	
COc1ccccc1CCNc1cccc(F)c1C#N	26227158	IKPJAWMJSGFZOD-UHFFFAOYSA-N	270.307	3.361	30	40	CGEB	
CO/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1	1707624	FIQUYHUGRCOBRD-FOWTUZBSSA-N	266.296	3.283	30	40	CGEB	
FC(F)(F)C(C[C@@H]1CO1)(C(F)(F)F)C(F)(F)F	2530941	AYTYEHSXMRNMKA-GSVOUGTGSA-N	276.098	3.449	30	40	CGEB	
C[C@H]1c2ccsc2CCN1C(=O)c1cccc(C#N)c1	7829929	ZHMUHSLFVOPHHC-NSHDSACASA-N	282.368	3.379	30	40	CGEB	
Cc1c(N[C@H](C)c2ccccn2)cc(C#N)cc1[N+](=O)[O-]	68658923	UDLFLUFEBBXIOH-LLVKDONJSA-N	282.303	3.343	30	40	CGEB	
Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)cc(C)c1O	108985369	HRKYQNRZRZECMJ-IUXPMGMMSA-N	285.299	3.163	30	40	CGEB	
N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1	20638090	IZICIDBAFGBQMG-XUJVJEKNSA-N	292.342	3.026	30	40	CGEB	
COc1ccc(C(=O)/C=C\Nc2cccc([N+](=O)[O-])c2)cc1	101642607	GUCZFJHBFYVVMH-KTKRTIGZSA-N	298.298	3.412	30	40	CGEB	
NNc1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F	2147207	NZYJRZHSDCWIGW-UHFFFAOYSA-N	298.108	3.427	30	40	CGEB	
N#CCCN(C(=O)c1cccs1)c1ccccc1F	3258448	HDGDZFJXNLGUCH-UHFFFAOYSA-N	274.320	3.448	30	40	CGEB	
CCSc1ccc(C(=O)N(CC#N)c2ccccc2)cn1	75672694	JCOGBHHGWGTILQ-UHFFFAOYSA-N	297.383	3.364	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N\Nc2ccccn2)ccc1Cl	31667592	XKCHGPCQCNUQJH-NVNXTCNLSA-N	276.683	3.089	30	40	CGEB	
Oc1cccc(/C=N/Nc2nc3ccccc3nc2Cl)c1	32647169	TWXRSYSOMJSUTH-RQZCQDPDSA-N	298.733	3.435	30	40	CGEB	
CC(C)Oc1c(Br)cc(F)cc1C#N	225285437	OXVNGWMETMXWNY-UHFFFAOYSA-N	258.090	3.247	30	40	CGEB	
N#CCSCCCN1CCC[C@@H]1C1CCCC1	74982081	MKOCTTAEOWJFRR-CQSZACIVSA-N	252.427	3.288	30	40	CGEB	
C#CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OC	8116572	WBSKGQSJZNJGPD-CPNJWEJPSA-N	295.338	3.466	30	40	CGEB	
CCOC(=O)[C@@H](C)/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C	245239178	GEGBQHOGUACZJJ-WNLKOTPQSA-N	264.365	3.137	30	40	CGEB	
COc1ccc(/C=N/c2ccc(O)cc2)c(OC)c1	61689	FTQZBEZPTULXSW-MHWRWJLKSA-N	257.289	3.160	30	40	CGEB	
N#CCCN(CCc1ccccn1)Cc1ccc(F)cc1	69897043	QOEAKLQFZHZUTC-UHFFFAOYSA-N	283.350	3.179	30	40	CGEB	
N#CCCn1c(SC(F)F)nc2ccccc21	32682286	VMVNMERSRVBLPY-UHFFFAOYSA-N	253.277	3.265	30	40	CGEB	
C=C(C)CSc1nnc(-c2ccc(OC)cc2)o1	7784307	DDGQRKISNRFHFH-UHFFFAOYSA-N	262.334	3.413	30	40	CGEB	
Cc1cc(/C=N\c2ccc3c(c2)OCO3)cc(C)c1O	106283747	HECJAVURDUEUMS-IUXPMGMMSA-N	269.300	3.488	30	40	CGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cccc(N)c1	13304779	GTMZLJUZLZQSLC-MHWRWJLKSA-N	270.292	3.013	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(O)cc1O	4550752	HIFLZAFJOXULJM-OVCLIPMQSA-N	272.260	3.065	30	40	CGEB	
C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H](c2ccccc2)O1	71827235	FMAFSUVUNDBYDU-HOCLYGCPSA-N	298.386	3.059	30	40	CGEB	
O=[N+]([O-])c1ccccc1N/N=C1/C=Nc2ccccc21	110476736	XUVAWULKMJERCI-LGMDPLHJSA-N	266.260	3.127	30	40	CGEB	
N#Cc1cccnc1NCCc1ccc(Cl)cc1	19797695	RYMHWIVSUATRCR-UHFFFAOYSA-N	257.724	3.261	30	40	CGEB	
CCc1cccc2c1NC(=O)/C2=N\Nc1cccc(C)c1	223732533	LDWUVTZOEKUPPS-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
C=CCNC(=O)[C@H](C)Sc1nc(-c2ccccc2)co1	195112654	IPBWOGAVIMTKDS-NSHDSACASA-N	288.372	3.124	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccccc2F)c1O	12042923	KOPNCNNKCRJBCR-OVCLIPMQSA-N	260.224	3.190	30	40	CGEB	
Cc1cccc2c1N=C(O)/C2=N\Nc1nc2ccccc2[nH]1	12524817	PPJSXIKFIUWMNB-UHFFFAOYSA-N	291.314	3.289	30	40	CGEB	
Cc1cc([C@H]2CCCN2c2cccc(F)c2C#N)no1	29527311	IBTWCAKCWMCRRR-OAHLLOKOSA-N	271.295	3.335	30	40	CGEB	
Oc1ccc(/C=N/c2nc3c(s2)CCCC3)cc1	64300	WPCPFPOAZIPPRP-OQLLNIDSSA-N	258.346	3.478	30	40	CGEB	
Cc1c(/C=N/O)c2ccccn2c1C(=O)c1ccc(F)cc1	100431862	ZBSFTGROEDEBPP-VXLYETTFSA-N	296.301	3.426	30	40	CGEB	
C/C(=C\C(=O)c1ccc(Br)s1)N(C)C	100912830	YTKMBZKBIHKTBL-VOTSOKGWSA-N	274.183	3.159	30	40	CGEB	
Cc1sc(NC(=O)c2ccnn2C(F)F)c(C#N)c1C	2782341	LCJHKQMKOYFEHE-UHFFFAOYSA-N	296.302	3.081	30	40	CGEB	
C[C@@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1	4713339	QDWKJWZJSSEORS-GSRRKYGRSA-N	260.293	3.115	30	40	CGEB	
O=C(/C=C(\c1ccccc1)N1CCOCC1)c1ccccc1	4777727	LXGSRPLJZKWZBW-OBGWFSINSA-N	293.366	3.243	30	40	CGEB	
C=CCNC(=O)c1ccccc1COc1ccccc1	8271600	DJLKAFLTMJXBOY-UHFFFAOYSA-N	267.328	3.181	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1cnn(C(C)C)c1	58224865	QCSVACOALAGIRP-CMDGGOBGSA-N	270.332	3.369	30	40	CGEB	
COC(=O)c1ccc(CNc2cccc(F)c2C#N)cc1	30553606	VBPGVTZSSJLORT-UHFFFAOYSA-N	284.290	3.096	30	40	CGEB	
O=C(C1=Cc2sc(O)nc2SC1)c1ccc(F)cc1	32597764	YHMBLFSMSXVTRD-UHFFFAOYSA-N	293.344	3.360	30	40	CGEB	
C=CCOC(=O)/C=C/c1ccc(OCc2cccnc2)cc1	73089682	JZYCXSAVWOEMDX-JXMROGBWSA-N	295.338	3.403	30	40	CGEB	
N#Cc1ccnc(SCc2ccccc2C#N)c1	71918577	AOGZUXWUWYQODC-UHFFFAOYSA-N	251.314	3.117	30	40	CGEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\O)o2)c(Cl)c1	138723000	GBQNRZJRUIHZHB-MLPAPPSSSA-N	266.640	3.316	30	40	CGEB	
CCCc1nc(N)nc(Cc2ccccc2Cl)c1C#N	223698085	CKLCOZFHURATBJ-UHFFFAOYSA-N	286.766	3.127	30	40	CGEB	
Cc1nc(Sc2nccc(C#N)c2[N+](=O)[O-])sc1C	96472230	QKBRJMVHXXLEFQ-UHFFFAOYSA-N	292.345	3.086	30	40	CGEB	
C=CCCCCCCCCC/C=C/[C@@H](O)C[C@@H](O)CO	72319941	JFWVTGPGCLTDNM-JGJWRRPTSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
N#Cc1ccc(N2CCSCC2)cc1C(F)(F)F	36805588	VWVWMFOIFCJOTD-UHFFFAOYSA-N	272.295	3.130	30	40	CGEB	
N#Cc1cccc(OC(F)(F)F)c1Br	307104312	HWQYVBAZYZLPJJ-UHFFFAOYSA-N	266.016	3.219	30	40	CGEB	
Cc1ccc(/C=N\n2c(S)nnc2C2CCCCC2)o1	1288435	CSMZUQKOOWVLMT-DHDCSXOGSA-N	290.392	3.398	30	40	CGEB	
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C#N)cc2)c1	5129269	CYRGOXKCJGVUBK-MDZDMXLPSA-N	290.322	3.413	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C)nc(SC)n1	1889074271	BQFQBYPSOLLVER-TXEJJXNPSA-N	261.394	3.194	30	40	CGEB	
C/C(=N/NC(=S)NCc1ccccc1)c1cccs1	13139151	IBHLZSUIUYTRFR-WJDWOHSUSA-N	289.429	3.136	30	40	CGEB	
CCc1cc2c(N/N=C/c3ccccn3)ncnc2s1	5470589	MDMXQKQWDGIJDN-QGMBQPNBSA-N	283.360	3.095	30	40	CGEB	
O=C(C[n+]1cccc2ccccc21)c1cccs1	1669533	AHAFHUIZHDQWCO-UHFFFAOYSA-N	254.334	3.072	30	40	CGEB	
N#CCNC(=O)c1cccnc1SCC1CCCCC1	79361684	BPLPDFFGTCNOJI-UHFFFAOYSA-N	289.404	3.007	30	40	CGEB	
FC(F)(F)c1ccc(N/N=C2/C[C@@H]3C=CC[C@@H]23)nc1	34878217	ZSLDGHZUWWMULU-BVURBFQPSA-N	267.254	3.464	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)cc1	24986653	BHWZRBQFNBKEAV-STQMWFEESA-N	296.292	3.409	30	40	CGEB	
C[C@]12CN(C(=O)c3ccccc3)[C@]3(C#N)C[C@H]1CC[C@@]23C	100620186	YHAUHMFUJLMLCC-UBDQQSCGSA-N	280.371	3.231	30	40	CGEB	
C=C(C)CNC(=O)N[C@H](C)c1ccc(-n2ccnc2C)cc1	119367556	RBBZSGQCHFITSU-CYBMUJFWSA-N	298.390	3.117	30	40	CGEB	
Cn1cc(/C=C/C(=O)C(F)(F)F)c2ccccc21	4049806	JFULRMQIUIIAME-VOTSOKGWSA-N	253.223	3.323	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(-c3ccco3)on2)c1	39548545	ZNVOBZFNXYXSRW-UHFFFAOYSA-N	278.267	3.168	30	40	CGEB	
N#Cc1ccccc1OCc1nc2ccccc2o1	6879138	NOFPYRWMTWLLEB-UHFFFAOYSA-N	250.257	3.278	30	40	CGEB	
CC(=O)Nc1c(C)cc2[nH]/c(=N\N=C(C)C)sc2c1C	72228559	RPKIVTOXKYXDEW-UHFFFAOYSA-N	290.392	3.101	30	40	CGEB	
CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OC	33436505	BGWWDEUQDGBLLU-BJMVGYQFSA-N	295.722	3.063	30	40	CGEB	
C#CCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)O	225283587	ISBMDPBYBPBZKR-UHFFFAOYSA-N	266.724	3.348	30	40	CGEB	
CC(C)COc1c(Br)cc(F)cc1C#N	225285613	WCQBSCXODWWAIB-UHFFFAOYSA-N	272.117	3.495	30	40	CGEB	
C[C@H]1CCCCN1C[C@@H]1CCCN(c2cnccc2C#N)C1	96496709	PKFFXUREOIXTJB-HOTGVXAUSA-N	298.434	3.044	30	40	CGEB	
Cc1ccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)cc1	13923955	NVWKHOARUPESGL-YBEGLDIGSA-N	288.306	3.211	30	40	CGEB	
C[N+](C)=C/C=C(\Cl)c1ccc(Br)s1	16248914	GZAMNKYDKGSFMI-ALCCZGGFSA-N	279.610	3.433	30	40	CGEB	
O=C(/C=C\c1ccccc1)c1ccc2c(c1)OCO2	5329731	VUPTWGBCLYTXFD-VURMDHGXSA-N	252.269	3.311	30	40	CGEB	
COc1ccccc1NC(=O)/C(=C\c1ccccc1)C(C)=O	5601738	PJRWHZLENITDDI-QINSGFPZSA-N	295.338	3.306	30	40	CGEB	
CCOc1ccccc1C=C1C(=O)CC(C)(C)CC1=O	6223645	PQIQVNIBPRMXLO-UHFFFAOYSA-N	272.344	3.427	30	40	CGEB	
CC(C)(C)/C(Cn1cnc(Cl)c1Cl)=N/O	13401355	GZGPHHGRJAAMLM-AWNIVKPZSA-N	250.129	3.066	30	40	CGEB	
N#Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1	408536700	AKRQXTHQAJYGEN-UHFFFAOYSA-N	287.702	3.489	30	40	CGEB	
C=CCN1C(=O)/C(=C\Nc2cccc(C)c2)SC1=S	4109365	JONZDIISLWQDQG-FMIVXFBMSA-N	290.413	3.295	30	40	CGEB	
CCOc1cccc(/C=N/Cc2ccccc2OC)c1O	5288055	IQQGLCOAAFYQMH-LDADJPATSA-N	285.343	3.419	30	40	CGEB	
CC[C@@H]1NC(SC)=NC(C)=C1C(=O)c1ccccc1	5686622	HZJAZQJLZXWWSI-LBPRGKRZSA-N	274.389	3.244	30	40	CGEB	
C/C(O)=N/c1nc(SCc2ccc(Cl)cc2)n[nH]1	9926589	DZMPPBXUUGHKDE-UHFFFAOYSA-N	282.756	3.358	30	40	CGEB	
N#CCC[C@@H](C#N)COc1ccc(F)c(Br)c1	183414104	XBGYFCLNNIQBMZ-VIFPVBQESA-N	297.127	3.411	30	40	CGEB	
C=CCCN1CCC[C@@H](COc2ccnc(C)c2)C1	1775971262	HRJHBDKNBSBORE-OAHLLOKOSA-N	260.381	3.057	30	40	CGEB	
CNC(=S)N(Cc1ccccc1)/N=C/c1ccccc1	432588	KQBGKYJFHDWQKT-LDADJPATSA-N	283.400	3.027	30	40	CGEB	
C=CCN(CC=C)c1cc(C)c(Br)cn1	42783490	HEHHUBAVUJIBJQ-UHFFFAOYSA-N	267.170	3.331	30	40	CGEB	
CNC(=O)c1ccc(NCc2ccc(C#N)cc2)cc1Cl	55892681	CWDWOKPEJDMPPT-UHFFFAOYSA-N	299.761	3.183	30	40	CGEB	
N#Cc1ccc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)nc1	57151445	FSBQDIVBTWCZDA-AWEZNQCLSA-N	296.349	3.031	30	40	CGEB	
Cc1ccc(C2=NOC(=O)/C2=C/c2ccccc2)cc1	102643736	KKCJFFDBFBWXMI-RVDMUPIBSA-N	263.296	3.340	30	40	CGEB	
N#Cc1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F	2766503	BJSGDXPJYADLNY-WCBMZHEXSA-N	298.293	3.477	30	40	CGEB	
N#Cc1ccc(NC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc1	15580039	TYJBPANYNDQYNH-OAHLLOKOSA-N	298.729	3.154	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1cc(F)ccc1F	7754897	UBNVKAKUWVKERS-AWEZNQCLSA-N	298.358	3.111	30	40	CGEB	
N#Cc1cc(F)ccc1NCc1nnc(C2CC2)n1C1CC1	127085147	CIPPBWCLLOEWNA-UHFFFAOYSA-N	297.337	3.113	30	40	CGEB	
C#CCNC(=O)c1sc(-c2cccc(Cl)c2)nc1C	22762288	WGUXUMKYDVWJED-UHFFFAOYSA-N	290.775	3.135	30	40	CGEB	
Cc1cccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)c1	101662090	JEOUJTRXTACULL-ZROIWOOFSA-N	267.284	3.241	30	40	CGEB	
CCOP(=O)(/N=C1/SC[C@@H](C)S1)OCC	100775401	LTQSAUHRSCMPLD-HPWUZBQLSA-N	269.328	3.392	30	40	CGEB	endogenous,in-man
C=CCn1c(CCCNC(=O)CCC)nc2ccccc21	2601796	NGZCABVNXQEMSG-UHFFFAOYSA-N	285.391	3.071	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C	408710101	OPOQUTVKMOPVGY-LSDHHAIUSA-N	296.455	3.158	30	40	CGEB	
C[C@@](C#N)(NC(=O)CSc1ccc(Cl)cc1)C1CC1	5105944	COSRODCDGVCFDT-AWEZNQCLSA-N	294.807	3.241	30	40	CGEB	
Cc1nnc(SCc2cccc(C#N)c2)n1C1CC1	7617823	ZGLKDJKHMLMVEV-UHFFFAOYSA-N	270.361	3.085	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2c(C)[nH]c3ccccc23)n1	7891026	OEVJPHYGWSWYDK-RQZCQDPDSA-N	279.347	3.329	30	40	CGEB	
CSCc1c(C(=O)O[C@H](C)C#N)oc2ccccc12	7814551	JBOWWUZCIBYMJS-SECBINFHSA-N	275.329	3.365	30	40	CGEB	
C=CC#CC[N+](C)(C)CC#Cc1cccc2ccccc12	16248934	LTHYGXSARNNRJK-UHFFFAOYSA-N	274.387	3.457	30	40	CGEB	
N#CC1(c2ncc(Cl)cc2Br)CC1	306160536	DKUVFOCPTYNKDJ-UHFFFAOYSA-N	257.518	3.053	30	40	CGEB	
C#CCOc1ccc(C(=S)N2CCCC2)cc1Cl	33672312	LAZWMLJZAOEDSV-UHFFFAOYSA-N	279.792	3.123	30	40	CGEB	
N#CCc1cc(Cl)c(Br)cc1[N+](=O)[O-]	199554184	HAWMANZMXSVIBZ-UHFFFAOYSA-N	275.489	3.077	30	40	CGEB	
N#Cc1cc(N)ccc1Sc1nc2ccccc2[nH]1	41021692	YCCQRRDDBRQWTJ-UHFFFAOYSA-N	266.329	3.168	30	40	CGEB	
Cc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1	19790543	PDLFBOJFVSJZHB-HKWRFOASSA-N	293.414	3.147	30	40	CGEB	
CCCCC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC	2288947	ZJLHQWGPVWXKME-GXTWGEPZSA-N	252.354	3.281	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2cc(F)ccc2F)c1	51354410	SOJLVPOLHINEJL-UHFFFAOYSA-N	273.242	3.480	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(OC(C)C)nc1	620314369	CFFVFTOFPBNMJF-GASCZTMLSA-N	286.375	3.192	30	40	CGEB	
C=CCOC(=O)C[C@@H](OC(C)=O)[C@H](CC)CC(C)C	1696920	VMIBHDKIGKKZOB-ZIAGYGMSSA-N	270.369	3.110	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1OC	100245651	QVWOBQPTXOCBEY-VQHVLOKHSA-N	298.342	3.216	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccc(Cl)cc2)c1	3518681	ASAXERCHZDYVEV-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
CCCC[C@@H](CC)CC(=O)N[C@@]1(C#N)CCSC1	71910148	DSQABOHMXPBZSQ-TZMCWYRMSA-N	268.426	3.108	30	40	CGEB	
CCCOc1ccc(NC(=O)[C@](C)(CC)OC)cc1C#N	225791109	HNOAGWHDYGICFY-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
Cc1ccc(Cc2c(N)cc(C#N)n2CC(C)C)cc1	225852252	UAUGMZFSLQSROV-UHFFFAOYSA-N	267.376	3.497	30	40	CGEB	
N#CCCN(CCC#N)c1ccc(Br)cc1F	95915674	UQMKNFSREZDPLU-UHFFFAOYSA-N	296.143	3.222	30	40	CGEB	
CC(C)/C(Cl)=N/OC(=O)Nc1ccc(C#N)cc1	8445359	WTQKGQICDHSYST-WJDWOHSUSA-N	265.700	3.315	30	40	CGEB	
C[C@@H](Oc1ccc(/C=N\OCc2ccccc2)cc1)C(=O)O	208349882	KYDNFWCNDYLFHV-NCUBORBFSA-N	299.326	3.089	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1ccccc1Cl	297325	RTLNNIUYFMTPCY-RQZCQDPDSA-N	258.708	3.190	30	40	CGEB	
N#CCC[C@@H](C#N)Cn1c(C(F)(F)F)nc2ccccc21	24988750	JMECDWISVNYKJO-JTQLQIEISA-N	292.264	3.499	30	40	CGEB	
CCCCCCOc1ccc(/C=N\O)cc1OC	103854745	NTJVXMVELZUDOK-PTNGSMBKSA-N	251.326	3.462	30	40	CGEB	
Cc1ccc2[nH]c3c(c2c1)CN(c1ncccc1C#N)CC3	26728074	BJYWDQDVXQGNEZ-UHFFFAOYSA-N	288.354	3.306	30	40	CGEB	
COc1ccc(C/C(Cc2ccccc2)=N\O)cc1	104256617	WJAAQAIWLRXSPY-ICFOKQHNSA-N	255.317	3.311	30	40	CGEB	
Cc1ccccc1[C@H](C)NC(=O)COc1ccc(C#N)cc1	9313763	ARAHGISBDLGACO-AWEZNQCLSA-N	294.354	3.123	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1	4667338	ODTXUWRROVEXCV-MDZDMXLPSA-N	280.323	3.265	30	40	CGEB	
C=CCNC(=O)N[C@H](C)c1nc(-c2ccccc2)cs1	71884017	SDVPLPDGFAPZCK-LLVKDONJSA-N	287.388	3.356	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)CCCOc1ccccc1Cl	69451941	KDRCBRHMPXULFH-GFCCVEGCSA-N	294.782	3.117	30	40	CGEB	
N#CCN(C(=O)CSCc1ccccc1)c1ccccc1	97045668	ZVAVDNSMDUGRBV-UHFFFAOYSA-N	296.395	3.477	30	40	CGEB	
COc1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1	24522812	QJIJFMXMRQXCCV-UHFFFAOYSA-N	294.270	3.090	30	40	CGEB	
Cc1cccc(C(=O)N(CCC#N)c2ccc(F)cc2)n1	78778725	YOSYXHKWONEYSY-UHFFFAOYSA-N	283.306	3.090	30	40	CGEB	
C#CCOC[C@H]1CCCN(C(=O)[C@@H](CC)c2ccccc2)C1	49031673	VIHAIMUEENCAEW-WMZOPIPTSA-N	299.414	3.069	30	40	CGEB	
C[C@]12O[C@H]1[C@@H]1CC[C@H]2c2c(F)c(F)c(F)c(F)c21	45071128	VMDNORXQFPJGEC-LTIUHXDRSA-N	258.214	3.375	30	40	CGEB	
Cc1cccc(N/N=C2/C=C(c3ccccc3)OC2=O)c1	220349001	FMTAFBNMJWSQQP-CYVLTUHYSA-N	278.311	3.361	30	40	CGEB	
Cc1oc(/N=C/c2ccc3c(c2)OCO3)c(C#N)c1C	100174871	MCRUVJHIDCKGLF-REZTVBANSA-N	268.272	3.247	30	40	CGEB	
C#Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	32796848	BCQVPTCLSZEDRF-UHFFFAOYSA-N	281.271	3.220	30	40	CGEB	
CN(CCOc1ccccc1F)Cc1ccc(C#N)cc1	52687077	QJGYVZYQGQOKEZ-UHFFFAOYSA-N	284.334	3.208	30	40	CGEB	
CC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C	1382997	RXRRIHUKWFLDCE-UHFFFAOYSA-N	270.263	3.396	30	40	CGEB	
CCCCCCOC(=O)[C@H]1O[C@]1(C)c1ccccc1	1734140	VMAFQDPWLPJZGJ-GDBMZVCRSA-N	262.349	3.424	30	40	CGEB	
CO[C@]1(c2ccc(Br)cc2)OC1(C)C	2033581	FCTKPTDKEHNEPT-LLVKDONJSA-N	257.127	3.057	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cccc(C#N)c2)cc1O	59270209	GVGYUMBZIBIHQH-FNORWQNLSA-N	279.295	3.169	30	40	CGEB	
N#Cc1ccc(C2OCC3(CO2)C[C@H]2C=C[C@H]3C2)cc1	100350566	ORCUKOWJOPYZGJ-OBTMHIKCSA-N	267.328	3.186	30	40	CGEB	
CO[C@H](C)CC(=O)C1=C(C)[C@@H](OC(C)=O)CCC1(C)C	22047533	DXMNIZXYQAHBFF-YGRLFVJLSA-N	282.380	3.049	30	40	CGEB	in-vitro
N#Cc1cnc(N2CCC[C@@H](C(F)(F)F)C2)c(Cl)c1	69462875	GHZANIHFYHPQQY-SECBINFHSA-N	289.688	3.385	30	40	CGEB	
CSc1ccc(C#N)cc1NC(=O)c1scnc1C	69600060	IAOSBADICSGHBZ-UHFFFAOYSA-N	289.385	3.297	30	40	CGEB	
C=CCNC(=O)c1cc2cc(Br)ccc2o1	28250067	GEBKAXYMWFKFIA-UHFFFAOYSA-N	280.121	3.111	30	40	CGEB	
O=C(O)C1=C[C@@H](C2CC2)c2c(cc(F)c(F)c2Cl)C1=O	255189372	PJHMOAKVVVVGNV-LURJTMIESA-N	298.672	3.319	30	40	CGEB	
CC1(C)OB(c2ccc(C34CC(C3)C4)cc2)OC1(C)C	258837403	RPMAIHGZPJVRLW-UHFFFAOYSA-N	270.181	3.037	30	40	CGEB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1SCCC#N	95953574	KDNWLGLNGFEPAN-MNOVXSKESA-N	260.362	3.287	30	40	CGEB	
CN(C(=O)c1ccc(C#N)cc1)[C@H]1CCc2ccccc21	12983405	LUOMAAMUYNHQKY-KRWDZBQOSA-N	276.339	3.318	30	40	CGEB	
CC(C)=CCC/C(C)=C\CC/C(C)=N/NC(=N)N	17376390	XJAJMKSELBJGPB-YFQGEUPVSA-N	250.390	3.318	30	40	CGEB	
C/C(=N\c1cccnc1)c1cc2ccccc2oc1=O	5260673	BUUKPQTUZAKDBM-WOJGMQOQSA-N	264.284	3.329	30	40	CGEB	
N#Cc1ccccc1OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21	19312910	UKKHCILSKIWQFW-HOCLYGCPSA-N	298.386	3.118	30	40	CGEB	
CS/C(=N\Cc1ccco1)N1C[C@@H](C)C[C@H](C)C1	32937391	MLNAIGBVMQKLCU-FXPBBYGFSA-N	266.410	3.477	30	40	CGEB	in-vitro
C=CCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1	2762768	XRALSOPHTJQMBT-UHFFFAOYSA-N	291.734	3.428	30	40	CGEB	
O=C1C=CC(=O)C2=C1[C@@H]1c3ccccc3[C@H]2[C@H]2C=CC=C[C@H]12	100816944	MCZWSEAJVHCBOM-GNTOHDJUSA-N	286.330	3.244	30	40	CGEB	
N#Cc1cccc(NC(=O)Cc2ccc3c(c2)CCC3)c1	7397980	DOVQZQGMASLYIP-UHFFFAOYSA-N	276.339	3.228	30	40	CGEB	
N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2ccco2)sc2c1CCC2	84432206	JFGSZLRSOLMBHB-GHMZBOCLSA-N	298.367	3.444	30	40	CGEB	
CC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C	409055879	FLIPBPKRMOIGQZ-UHFFFAOYSA-N	284.340	3.383	30	40	CGEB	
Cc1cc([C@H](OC[C@@H]2CO2)C(F)(F)F)ccc1F	95095993	SGWPKHGZHGIVIQ-ONGXEEELSA-N	264.218	3.153	30	40	CGEB	
O/N=C1\CCC=CCC[C@H]1N1CCN(c2ccccc2)CC1	17722902	CZTYZCMXEBAZAE-OTAZIYCPSA-N	299.418	3.138	30	40	CGEB	
CCCCCCCCNC(=O)Nc1cnsn1	100378087	HWEGTWUWKWEETJ-UHFFFAOYSA-N	256.375	3.020	30	40	CGEB	
Cc1cc([C@H](C#N)C(=O)c2ccc(Cl)cc2)nc(C)n1	41574348	WSAPTOZIMQJYHX-ZDUSSCGKSA-N	285.734	3.237	30	40	CGEB	
C=C(C)[C@@H]1Cc2c(C)nn(C(=O)c3ccccc3)c2C1	517335	PZNPTEZHJAKADI-CQSZACIVSA-N	266.344	3.171	30	40	CGEB	biogenic
Cc1cc([C@H](C#N)C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)nc(C)n1	107331937	VYUKQLNIBJLARA-XQLPTFJDSA-N	283.375	3.096	30	40	CGEB	
CC[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1	58265731	RGNKSXFQUUKBNS-LBPRGKRZSA-N	270.361	3.174	30	40	CGEB	
CCCN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C	6604135	QQPCMWYMJGHQCQ-HNNXBMFYSA-N	272.348	3.026	30	40	CGEB	
N#CC1(NC(=O)COc2ccc3ccccc3c2)CCCC1	7718842	QNPHETDBXWSTQG-UHFFFAOYSA-N	294.354	3.171	30	40	CGEB	
CC[C@@H](/N=C(/NC)NC1CC1)c1ccc(Cl)s1	71908659	LQAAICWELSHEAY-SECBINFHSA-N	271.817	3.180	30	40	CGEB	
CS[C@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1	97144982	CTDIVIARZHHHLS-NEPJUHHUSA-N	277.349	3.162	30	40	CGEB	
COc1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1	409103747	FLKWZBKWVNGGOJ-RGEXLXHISA-N	296.370	3.282	30	40	CGEB	
Cc1cc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1F	408905253	VYDVNDCLXDQKBC-LZYBPNLTSA-N	274.251	3.499	30	40	CGEB	
CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CC1	30882472	SVONXIOGOFYYGT-YCPHGPKFSA-N	274.408	3.423	30	40	CGEB	biogenic,in-vitro
C[C@H]1CCCCN1C[C@@H]1CCCN(c2ccc(C#N)nc2)C1	195553181	AFJULFWKRVXENH-HOTGVXAUSA-N	298.434	3.044	30	40	CGEB	
CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N	446076	XRAGLIIKPVZSSO-XMHGGMMESA-N	255.365	3.465	30	40	CGEB	
O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1)OCCO2	5129721	KWPWWWVJFPSDHS-XVNBXDOJSA-N	282.295	3.060	30	40	CGEB	
CC1=CC[C@@H](C(C)(C)NC(=O)c2ccccc2)C/C1=N\O	13139312	MOJSZOCWUQBJQM-CVALACBASA-N	286.375	3.382	30	40	CGEB	
CC1=CC[C@@H](C)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13407746	MPCOEOHSCWFGBB-FHGZOZNJSA-N	290.279	3.257	30	40	CGEB	
Cc1ccc(NC(=O)COc2cccc(/C=N\O)c2)c(C)c1	8369234	BJSZBGCPIHWOOP-ZDLGFXPLSA-N	298.342	3.129	30	40	CGEB	
CCCC1=C[C@@H](CCC)[C@@]2(C#N)C(=N)O[C@H]1C2(C#N)C#N	100216686	KAIJLSULATYTNP-IOASZLSFSA-N	282.347	3.062	30	40	CGEB	
N#Cc1c(-c2ccccc2F)cc(-c2cccnc2)nc1N	20502425	KYVKPYXKIVOQKO-UHFFFAOYSA-N	290.301	3.404	30	40	CGEB	
N/N=C(/C(=O)c1cccc2ccccc12)c1ccccc1	4701200	ZODLJXUSZLNWGL-LVZFUZTISA-N	274.323	3.386	30	40	CGEB	
CC1=C/C(=N\c2ccc(N(C)C)cc2)C(C)=CC1=O	100375655	TTWDZZGYMXHHAW-BMRADRMJSA-N	254.333	3.300	30	40	CGEB	
C=CCN(CC=C)C(=O)Cn1c(C)cc2ccccc21	52538711	BVLIWDBZWSSVDB-UHFFFAOYSA-N	268.360	3.150	30	40	CGEB	
CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O	5789631	JTTCQLLHONPVQU-NVNXTCNLSA-N	298.294	3.457	30	40	CGEB	biogenic
C#C[C@H](Cc1ccccc1)OC(=O)c1cc(F)ccc1F	95444246	UAXAPMNQTLTLCJ-CQSZACIVSA-N	286.277	3.366	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)CSc1ccc(Cl)cc1	71185105	XCTBKVXTUQHFAV-ZDUSSCGKSA-N	282.796	3.241	30	40	CGEB	
CSc1cc(C(=O)[C@@H](C#N)c2nc(C)cs2)ccn1	97048952	GNJOXKMMBUJHHQ-SNVBAGLBSA-N	289.385	3.059	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1cccc(N(C)C(C)C)c1	97141423	BSLZQQJZBWCQRM-ZDUSSCGKSA-N	288.395	3.345	30	40	CGEB	
C=CCNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	40913146	YPFHNFMEOSTGHG-NSHDSACASA-N	267.756	3.026	30	40	CGEB	
C=CCOC(=O)c1cc(NC)ccc1N1CCC(C)CC1	226278840	XJIVGIQIOPDJKN-UHFFFAOYSA-N	288.391	3.307	30	40	CGEB	
C=CC[C@@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C	333206404	OQIWKNIKXLMJAH-AWEZNQCLSA-N	288.395	3.384	30	40	CGEB	
N#Cc1ccc(COc2cccnc2Br)cc1	96303310	ZJDSNOCJBWYKMH-UHFFFAOYSA-N	289.132	3.295	30	40	CGEB	
COc1ccccc1/N=C/Nc1ccccc1OC	16228463	GKAUVDQVDVCZJP-UHFFFAOYSA-N	256.305	3.476	30	40	CGEB	
CC(/C=C/c1cccs1)=N/NC(=S)NCC(C)C	17314170	MGJKJESHRIHOIN-XQPUDBDJSA-N	281.450	3.257	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1	420088	XFULQRKZSCXNHK-GFCCVEGCSA-N	270.357	3.378	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc3c(c2)CCC3)c1	7888833	LSSSEHHOFCWOSV-UHFFFAOYSA-N	262.312	3.299	30	40	CGEB	
CC[C@@](C)(C#N)NC(=O)Cc1cccc2ccccc12	40358258	RFJCNSTYOLWPHY-KRWDZBQOSA-N	266.344	3.191	30	40	CGEB	
CSc1cc(-c2ccccc2F)oc(=O)c1C#N	6175087	QFUZUOVXFUFRQM-UHFFFAOYSA-N	261.277	3.039	30	40	CGEB	
C=CCNC(=S)NCc1ccc(OC)cc1C(C)(C)C	6262671	FLVNMLKMBZKHKI-UHFFFAOYSA-N	292.448	3.143	30	40	CGEB	
N/N=C1\CC2(c3ccccc31)C1CC3CC(C1)CC2C3	1391386	XUQFCJNSNCJAFZ-LVZFUZTISA-N	266.388	3.447	30	40	CGEB	
CCC[C@H](C#N)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3	58162695	RXEYJSKZPZHVCE-CYBMUJFWSA-N	295.386	3.469	30	40	CGEB	
Cc1cccc(C(=O)N(C)c2cccc(C#N)c2)c1C	58214659	CCHUJJQRCQEADL-UHFFFAOYSA-N	264.328	3.452	30	40	CGEB	
CCCCCCCCCCCCNC(=O)C(=O)NC1CC1	105651229	YXFLKRJSXVNKIG-UHFFFAOYSA-N	296.455	3.302	30	40	CGEB	
C/C(Nc1ccccc1O)=C1/C(=O)C[C@@H]2[C@@H]1C2(C)C	100578125	MVIFPORDNBDLFA-PNSTZKBPSA-N	257.333	3.323	30	40	CGEB	
Cc1cc(C)cc(N/C(=N\O)c2cccc([N+](=O)[O-])c2)c1	13285700	NKPUVZWTGDOJTD-UHFFFAOYSA-N	285.303	3.460	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCCCCCC1	6335324	HQWUJIZQXUOJAC-UHFFFAOYSA-N	259.309	3.237	30	40	CGEB	
COc1ccc(/C=N/Nc2ncnc3ccccc23)cc1	4536801	BZTCOUYBRYPGFB-VXLYETTFSA-N	278.315	3.084	30	40	CGEB	
C=CCNC(=O)c1oc2ccccc2c1CSC	15508675	KVVYZPDUHKYJSW-UHFFFAOYSA-N	261.346	3.212	30	40	CGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1Cl	409076165	YXEAMHNHUBDBFS-OVCLIPMQSA-N	276.683	3.089	30	40	CGEB	
CN(C)Cc1ccnc(NC/C=C/c2ccc(C#N)cc2)c1	97142019	FHOYGGHHKMFEGC-ONEGZZNKSA-N	292.386	3.140	30	40	CGEB	
CCN(Cc1cnn(C)c1C)[C@H](C)c1ccc(C#N)cc1	89969374	LRYOKPHYQDEIFM-CQSZACIVSA-N	282.391	3.183	30	40	CGEB	
C=CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12	20445103	MSVNGQOMAIJSRK-UHFFFAOYSA-N	288.322	3.457	30	40	CGEB	
C=CCOc1c(C)cc(Br)cc1C=O	159309664	MPJJHOLAIPCLLQ-UHFFFAOYSA-N	255.111	3.135	30	40	CGEB	
CC(C)(C)c1n[nH]cc1/C=C1/Cc2c(O)cccc2C1=O	63278229	LDKAHLMEEKKTGK-YFHOEESVSA-N	282.343	3.235	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1	35181248	YBUKQSKUIDSUCJ-UHFFFAOYSA-N	289.132	3.011	30	40	CGEB	
CC(C)N(CC#N)C(=O)[C@H](C)c1ccc(Cl)s1	96467148	BYBZRIMIIDAEMI-SECBINFHSA-N	270.785	3.266	30	40	CGEB	
CNC(=S)N/N=C\c1ccc2c([nH]c3ccccc32)c1C	5084680	NBYQBDJWVAGORU-NVMNQCDNSA-N	296.399	3.057	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccc(OC)cc2)C(=O)N1CC	4159789	HBPRSFSLXNRTST-MBEWDDOBSA-N	290.388	3.007	30	40	CGEB	
C/C(=N\N=c1\[nH]c2c(s1)CCCC2)c1ccccc1	4576799	LPPMOHMAXHHQQW-GZTJUZNOSA-N	271.389	3.280	30	40	CGEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1	545981	ANIMNQUADRMWNA-CPNJWEJPSA-N	291.354	3.231	30	40	CGEB	
O=C1C=C(OCc2ccccc2)C(=O)c2ccccc21	1662301	WKPLBYROQOFCMV-UHFFFAOYSA-N	264.280	3.166	30	40	CGEB	
CN1C/C(=C/c2ccccc2)C(=O)[C@@H](c2ccccc2)C1	104356950	KXONGVIYLOZZQT-XUDLPTGHSA-N	277.367	3.368	30	40	CGEB	
N#CCC[C@@H](C#N)CN1CC[C@@H](c2ccc(F)cc2)C1	84393559	RTPQQKJXIDEDFK-DZGCQCFKSA-N	271.339	3.059	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2COc2ccccc2)nc1	79089788	SXRBTMRNKSHGMV-HNNXBMFYSA-N	279.343	3.001	30	40	CGEB	
CC(C)(C)[C@@H]1CC[C@]2(N3CCOCC3)[C@@H](C#N)C[C@@H]2C1	31771685	RWOORNRIEQCCAM-JYYAWHABSA-N	276.424	3.063	30	40	CGEB	
CC1=C(C(=O)c2c(C)cc(C)cc2C)SC2=NCCN21	41104960	WBXOEYVUUMYKJH-UHFFFAOYSA-N	286.400	3.444	30	40	CGEB	
CCCCc1nn(Cc2cccc(C)c2)c(N)c1C#N	225844779	XAXQWLPPJYRSLU-UHFFFAOYSA-N	268.364	3.036	30	40	CGEB	
CC(C)CSCc1nnc(-c2cccc(C#N)c2)o1	96424817	JJKAROZVWQQXCU-UHFFFAOYSA-N	273.361	3.497	30	40	CGEB	
O=C1OCCC/C1=N/Nc1ccc(Cl)c(Cl)c1	95101066	UZCYQYBAGZDBON-GDNBJRDFSA-N	273.119	3.098	30	40	CGEB	
COc1ccc(C2(c3ccc(OC)cc3)O[C@@H]2C)cc1	1083811105	WYNFVPZLPXWSSK-GFCCVEGCSA-N	270.328	3.366	30	40	CGEB	
Cc1cc(C)c2c(/N=C\c3ccc([N+](=O)[O-])cc3)n[nH]c2n1	12964967	SXVGQGULUDTUFW-PXNMLYILSA-N	295.302	3.234	30	40	CGEB	
Cc1ccc([C@@H](C)NC(=O)Nc2ccc(C#N)cc2)o1	40497828	MLMIMEXSAYNHCJ-LLVKDONJSA-N	269.304	3.342	30	40	CGEB	
Cc1ccc(C)c(N[C@]2(C#N)C(=O)Nc3ccccc32)c1	523445	YONWIGYZXOJHOH-KRWDZBQOSA-N	277.327	3.087	30	40	CGEB	
Cc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccoc2C)c(C)c1	103504743	NMQBWMTZKSISKF-CQSZACIVSA-N	296.326	3.166	30	40	CGEB	
Cc1cnc(SCc2ccc(C#N)cc2F)nc1	42339801	HFOYVOAPCKGUEU-UHFFFAOYSA-N	259.309	3.088	30	40	CGEB	
Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1	1391288	RYQVOJGDSRRYHS-UHFFFAOYSA-N	283.278	3.462	30	40	CGEB	
S/C(=N\C1CCCCC1)N/N=C1/C[C@H]2C=CC[C@@H]12	34882235	QOUPGYDICQPUFM-KTIPYJLNSA-N	263.410	3.147	30	40	CGEB	
N#Cc1ccc(CNC[C@@H]2CCN(c3ccccc3)C2)cc1	48711598	FKENOYDMMWSJDS-SFHVURJKSA-N	291.398	3.174	30	40	CGEB	
N#CCCn1ncc2c1/C(=C/c1cccc([N+](=O)[O-])c1)CC2	4946016	VXKPHRARSAICNP-UKTHLTGXSA-N	294.314	3.192	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1	7608745	KOUNPDGIKKWSCH-UHFFFAOYSA-N	270.719	3.142	30	40	CGEB	
CCCCCCCCCNC(=O)C(=O)NCCCCC	408708267	WZTSTBCOHHZZEO-UHFFFAOYSA-N	284.444	3.160	30	40	CGEB	
C=CCCC(=O)N[C@H](CC(=O)O)c1ccc(Cl)c(F)c1	97036497	FWXRMNTWSIMODS-GFCCVEGCSA-N	299.729	3.077	30	40	CGEB	
O=C1C=C2CC[C@@H]3[C@H](CC[C@H]4[C@H]3CC[C@H]4O)[C@@H]2CC1	253523943	IWENCDIEYIQYNE-ZBURPKILSA-N	260.377	3.099	30	40	CGEB	
CCN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)C1CC1	29912224	QHMYZYXJXZDHTC-LDADJPATSA-N	298.430	3.351	30	40	CGEB	
COc1ccc(O)c(/C(C)=N/Nc2ncccc2Cl)c1	102140564	WNZVDOBBWIXVCW-RQZCQDPDSA-N	291.738	3.285	30	40	CGEB	
O/N=C/c1cc[n+](C(c2ccccc2)c2ccccc2)cc1	4424970	UQCHTGZOIRUIQW-UHFFFAOYSA-O	289.358	3.420	30	40	CGEB	
CCN(CC)c1nc(C)cc(C(F)(F)F)c1C#N	20387989	BKTIVBAXTNYQMM-UHFFFAOYSA-N	257.259	3.127	30	40	CGEB	
Cc1oc(C)c(C(=O)[C@H](C#N)c2ccccn2)c1C	41481974	JHGUOHNDNNVGIY-GFCCVEGCSA-N	254.289	3.090	30	40	CGEB	
COC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12	555750	GAZNMANDRPTRJQ-UHFFFAOYSA-N	290.322	3.348	30	40	CGEB	
Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)c1	103503962	NHTDUHBNKQTXMZ-HNNXBMFYSA-N	296.301	3.095	30	40	CGEB	
Cc1cc[n+](CC(=O)c2ccc(Cl)cc2)c(C)c1	1608958	BJASCDNBLGQBHI-UHFFFAOYSA-N	260.744	3.127	30	40	CGEB	
CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1	2766486	KUFKONXSKUORQN-IUCAKERBSA-N	272.274	3.088	30	40	CGEB	
COc1ccc(C/N=C/c2cccc([N+](=O)[O-])c2)cc1	26504811	XPJKPMBMEILNOA-LFIBNONCSA-N	270.288	3.223	30	40	CGEB	
CCn1c(N/N=C/c2ccc(C)o2)nc2ccccc21	408692122	DWHLRWBLCBWYOA-MHWRWJLKSA-N	268.320	3.404	30	40	CGEB	
N#Cc1ccc(NC2CCC(O)CC2)cc1C(F)(F)F	67346280	VIONQZMCMARAHC-UHFFFAOYSA-N	284.281	3.292	30	40	CGEB	
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(C)c1C	408766294	BPECJWOHLZAGRB-SXGWCWSVSA-N	287.319	3.309	30	40	CGEB	
CO[C@@]1(C)C[C@@H](Nc2ncc(C#N)cc2Cl)C1(C)C	75064497	MMIFXUPOFYSFHE-RISCZKNCSA-N	279.771	3.222	30	40	CGEB	
COc1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1	196767681	DFXODWDBUHBNNL-UHFFFAOYSA-N	284.164	3.148	30	40	CGEB	
Cc1ccc(-c2ccc(C(=O)NO)o2)cc1Cl	226290169	RQWABPQUWCLIFA-UHFFFAOYSA-N	251.669	3.027	30	40	CGEB	
CC(C)[C@@H]1CO[C@@]2(CCN(c3ccc(C#N)cc3)C2)C1	96072037	SFYUUHQBIQNCTQ-RDJZCZTQSA-N	270.376	3.200	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCCc2ccccc21	257345251	BZRNIJLEVPXUQP-VZCSLJDYSA-N	256.349	3.068	30	40	CGEB	
CCC(CC)c1cc(CNC(=O)c2ccc(C#N)cc2)on1	76040945	GBIAYDCTLSHITH-UHFFFAOYSA-N	297.358	3.380	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC(c2ncccc2C#N)CC1	1537958147	VOWNJIYASJETTP-UHFFFAOYSA-N	287.363	3.068	30	40	CGEB	
Cc1n[nH]c(=S)n1/N=C/c1cccc(Cl)c1Cl	8227720	WQELYBSIRBPQHL-WLRTZDKTSA-N	287.175	3.438	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccccc2C(=O)O)cc1	8473852	FNSZTVOLAYXZRC-DHZHZOJOSA-N	282.295	3.290	30	40	CGEB	
Cc1cccc(C)c1-n1c(C)cc(/C=N/n2cnnc2)c1C	209617286	YMBHETVLVKAMCH-AWQFTUOYSA-N	293.374	3.185	30	40	CGEB	
CC/N=C1\S/C(=C\c2ccccc2OC)C(=O)N1CC	4745696	KTJQZJXWFUHYRM-MBEWDDOBSA-N	290.388	3.007	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c(=S)[nH]c1=O	19651582	QUWUGGYTDQWUTM-UHFFFAOYSA-N	298.154	3.278	30	40	CGEB	
CC(=O)N(C)Cc1cccc(NCc2ccc(C#N)cc2)c1	40520368	CTKMHGIDFBSFIH-UHFFFAOYSA-N	293.370	3.149	30	40	CGEB	
CC(C)c1noc(COc2ccc(C#N)cc2Cl)n1	42337101	AMOQXZQWWVYTBF-UHFFFAOYSA-N	277.711	3.297	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S	12598743	NXVFYDHCENVSDP-XFXZXTDPSA-N	291.397	3.082	30	40	CGEB	
N#Cc1cccc(OCCCSC2=NCCS2)c1	95418393	VUEULXMDXDYMDX-UHFFFAOYSA-N	278.402	3.163	30	40	CGEB	
CCCCCCCNC(=O)C(=O)c1c[nH]c2ccccc12	102444742	FSRKHEYINFHYOJ-UHFFFAOYSA-N	286.375	3.437	30	40	CGEB	
O=C1Nc2cc(Cl)ccc2N/C1=C\C(=O)c1ccco1	104238758	AUOLAHHXXBRURF-XFFZJAGNSA-N	288.690	3.064	30	40	CGEB	
C=CCNC(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1	29055519	DLBKCRJVILJAQR-UHFFFAOYSA-N	256.349	3.381	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2ccc3c(c2)OCO3)C1=O	13127434	UHMAKKFDRQVDAF-DFYQSJSGSA-N	259.305	3.100	30	40	CGEB	
COc1ccc(CN(C)Cc2cc(F)ccc2C#N)cc1	95413119	MSUXWNFCNWLURP-UHFFFAOYSA-N	284.334	3.338	30	40	CGEB	
COc1ccccc1/C=C/C=C1/CCc2c(cnn2C)C1=O	65594912	AHWSYGYLBFLGEV-USFPABIYSA-N	294.354	3.197	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1cccc(C(F)(F)F)c1	97981233	HXRVSIPGGUOVJA-MFOYZWKCSA-N	294.660	3.233	30	40	CGEB	
Cc1ccccc1/N=C\c1ccc(O)c([N+](=O)[O-])c1	408964246	QCZKPISSBINXSS-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	33957894	SZECAKXVEGRSTK-KUORDRFCSA-N	271.320	3.451	30	40	CGEB	
CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC)cc1C#N	225822291	RWFDAHJXRWMOHE-MRXNPFEDSA-N	290.363	3.101	30	40	CGEB	
N#Cc1ccccc1OCC(Cl)(Cl)Cl	1083811680	CKQRZKDWKPCUSU-UHFFFAOYSA-N	250.512	3.307	30	40	CGEB	
N#Cc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1	21523645	BQEVBODLVDIWSD-UHFFFAOYSA-N	276.339	3.020	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccccc1F	620317689	XRRWKHKPNGOASS-GASCZTMLSA-N	273.351	3.468	30	40	CGEB	
N#Cc1cc(N2CCCCCC2)nc2ccccc12	22633360	SBGJTKJUICKWKR-UHFFFAOYSA-N	251.333	3.487	30	40	CGEB	
C=C[C@@H](OC(C)=O)c1ccc(OC(=O)C(C)C)c(OC)c1	1857062	AZEASYGWRLHADI-CYBMUJFWSA-N	292.331	3.047	30	40	CGEB	biogenic,in-vitro
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	3874030	KMPWYEUPVWOPIM-OHHBCXFOSA-N	294.398	3.165	30	40	CGEB	in-vitro
CCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	8580380	WRPKOQRMGLEOOF-WQLSENKSSA-N	266.257	3.091	30	40	CGEB	
CC(=O)Nc1cccc(CNc2ccc(C#N)cc2F)c1	69531047	HYWHPGYNHJRPQO-UHFFFAOYSA-N	283.306	3.268	30	40	CGEB	
Cc1ccc(-n2nc(C)c(/C=N/c3ccccn3)c2O)cc1	18117603	UKAGLQVJKMCRPF-YBFXNURJSA-N	292.342	3.340	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(OC)c1	664445305	UURVOEKKXOQHNV-OKILXGFUSA-N	272.348	3.410	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1ccccc1C	223705691	VHGGOXNCZJKXQZ-UHFFFAOYSA-N	282.343	3.427	30	40	CGEB	
C=CCc1cc(C=C)cc(OCC)c1OCC(=O)OC	5872142	MIGHXRYUCXKSNM-UHFFFAOYSA-N	276.332	3.009	30	40	CGEB	
COc1cc2ccc(/C(C)=N/OC(C)=O)cc2cc1OC	16956261	RSSSRJQHWMETGQ-LICLKQGHSA-N	287.315	3.144	30	40	CGEB	
CCCC/N=c1/scc(C)n1/N=C/c1ccco1	103457966	ZLLJDZPXBQSQFI-FYXBLBNSSA-N	263.366	3.034	30	40	CGEB	
COc1cc(C(=O)[C@H](C#N)C(=O)CC(C)(C)C)ccc1C	103590864	RHBBVYVPKUCMJN-CYBMUJFWSA-N	287.359	3.331	30	40	CGEB	
Cc1sc(-c2ccco2)nc1C(=O)N(CC#N)C(C)C	79102295	OBCGSABQALUQTA-UHFFFAOYSA-N	289.360	3.086	30	40	CGEB	
CC(=O)n1nc(C(F)(F)C(F)(F)C(F)(F)F)cc1C	2526339	HXVJDQWWUQGLKB-UHFFFAOYSA-N	292.154	3.141	30	40	CGEB	
O=[N+]([O-])c1ccc(Cl)c(/N=C2\CCCCCN2)c1	3263750	HNUWZXLIDZMNOM-UHFFFAOYSA-N	267.716	3.442	30	40	CGEB	
N#Cc1c(NC(=O)c2c(F)cccc2F)oc2cccnc12	1394405	ROWRQNJRCCECPO-UHFFFAOYSA-N	299.236	3.230	30	40	CGEB	
CCN(CCC(=O)Nc1ccccc1C#N)Cc1ccco1	57379319	DONRNDXSDDVCHV-UHFFFAOYSA-N	297.358	3.002	30	40	CGEB	
Fc1c(F)c(F)c(CC(F)(F)F)c(F)c1F	59321306	AZSBRCDLVFIMRD-UHFFFAOYSA-N	250.088	3.487	30	40	CGEB	
CCOC(=O)c1cnc2c(C#N)cccc2c1N(CC)CC	62719767	OOMCDZYHGKILRN-UHFFFAOYSA-N	297.358	3.129	30	40	CGEB	
COc1ccc(O)c(/C=N/Nc2cccc3cccnc23)c1	9426713	WHPUABTYKRFFMB-YBFXNURJSA-N	293.326	3.395	30	40	CGEB	
CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2	19809088	RQHNZMVEMOMRJV-UHFFFAOYSA-N	299.418	3.011	30	40	CGEB	
C[C@@H]1CCC[C@H](C(=O)NCc2cc(C#N)ccc2F)C1	80790734	AVPRAXGHMXPBBD-YPMHNXCESA-N	274.339	3.140	30	40	CGEB	
Cc1nc(-c2ccccc2)sc1C(=O)O[C@H](C)C#N	7618914	HBTXPWIWDPUXBM-SECBINFHSA-N	272.329	3.187	30	40	CGEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)C(C)(C)C	70257246	YZYKVWKDTHDRBX-UHFFFAOYSA-N	262.328	3.092	30	40	CGEB	
CCn1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1C	409107064	UKZXKESMVBADHZ-MHWRWJLKSA-N	286.335	3.479	30	40	CGEB	
C#CCOC(=O)c1ccc2[nH]c(-c3ccccc3F)nc2c1	226235804	QOSITIUXHLSMKU-UHFFFAOYSA-N	294.285	3.159	30	40	CGEB	
C=CCCc1nc([C@@H](NC(=O)OC(C)(C)C)C2CC2)no1	96406059	PCNWSSDBKXOXNA-LBPRGKRZSA-N	293.367	3.164	30	40	CGEB	
C=CCCC(=O)NC[C@H](OC)c1cc2ccccc2o1	618256141	OIEJXHMSYUUECQ-HNNXBMFYSA-N	273.332	3.203	30	40	CGEB	
CC(C)C[C@H](C#N)NC(=O)CCCOc1ccccc1F	69484390	ZSVUCHAWMMOTAQ-CYBMUJFWSA-N	292.354	3.039	30	40	CGEB	
CC1=C/C(=N/Br)C=C/C1=N/Br	17130207	MJDSYTLERJVQDQ-QZTBCQRESA-N	277.947	3.004	30	40	CGEB	
C=CCC1=C(C)[C@@H](OC(=O)/C=C\c2ccco2)CC1=O	17158830	MVVLDATUQHZTAB-LZNQSLFOSA-N	272.300	3.070	30	40	CGEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1	4933288	JDLZGASSOMJEOA-OVCLIPMQSA-N	278.695	3.467	30	40	CGEB	
C[C@@H]1CCCCN1Cc1c(C#N)c2ccccc2n1C	806684	KXZXVMGRGJASPU-CYBMUJFWSA-N	267.376	3.424	30	40	CGEB	
C[C@@H](C#N)N(CCc1ccccc1)C(=O)c1ccccc1	1647924	KSEDPOQAVMKGJT-HNNXBMFYSA-N	278.355	3.284	30	40	CGEB	
N#Cc1ccc(NC2CCN(Cc3ccccc3)CC2)nc1	12804482	MECAPHNLYSTIKL-UHFFFAOYSA-N	292.386	3.030	30	40	CGEB	
CCN/C(S)=N/N=C\c1c(Cl)cccc1Cl	5214005	GHENJUXVBSVUSE-NSIKDUERSA-N	276.192	3.223	30	40	CGEB	
N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1	5997086	KWBQFDMCWGGSEX-IXDOHACOSA-N	288.366	3.017	30	40	CGEB	
O=C(NO)c1ccc(-c2ccc(Cl)c(Cl)c2)o1	226290234	QKVYMSYNCJRDOG-UHFFFAOYSA-N	272.087	3.372	30	40	CGEB	
C=CCOc1c(C=O)cc(C(C)(C)C)cc1[N+](=O)[O-]	225276967	WCWADZDZLIEJRM-UHFFFAOYSA-N	263.293	3.270	30	40	CGEB	
C=CCOc1cccc(NC(=S)N[C@@H](C)CC)c1	225273463	RQVOLIHVXGFQCB-NSHDSACASA-N	264.394	3.336	30	40	CGEB	
O/N=C/c1cccc(Br)c1Br	228913159	KUVBUOFXACGCAB-ONNFQVAWSA-N	278.931	3.020	30	40	CGEB	
N#Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	84859758	JXISIVVEGMRQIM-UHFFFAOYSA-N	277.283	3.469	30	40	CGEB	
Cn1c(N/N=C2\CCc3c(O)cccc32)nc2ccccc21	98054910	WNIFUXCOEJQGFF-CPNJWEJPSA-N	292.342	3.041	30	40	CGEB	
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC(=O)O2	5015191	NPYGEUJRIYSVGX-RYRKJORJSA-N	286.371	3.488	30	40	CGEB	
Cc1cccc(C)c1NC(=O)COc1ccc(C#N)cc1	5108829	JORUITISSKLFFN-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
COc1cccc(/C=N/c2c(C)cccc2O)c1O	224214	DOGZFHDKHIQOET-CXUHLZMHSA-N	257.289	3.165	30	40	CGEB	
CCCCC[C@@H]1C/C(=N\O)C=C(C)[C@H]1C(=O)OC	102922863	XZYFNMUHJRGSML-XNEFNYGBSA-N	253.342	3.152	30	40	CGEB	
CCN(Cc1ccccc1)c1ccc(C#N)cc1[N+](=O)[O-]	6418148	KBORVPYPQFIYCG-UHFFFAOYSA-N	281.315	3.493	30	40	CGEB	
Cc1ccc(O[C@H](C)C(=O)OCc2ccc(C#N)cc2)cc1	28830042	SMZMHEXCWPUWLJ-CQSZACIVSA-N	295.338	3.377	30	40	CGEB	
CCc1c(C)sc(NC(=O)C(C)(C)C)c1C#N	4144897	WXUHKGRAKKQFSO-UHFFFAOYSA-N	250.367	3.475	30	40	CGEB	
CCOc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1	5466972	PJNFVQDGGCELDL-LFIBNONCSA-N	285.303	3.440	30	40	CGEB	
O=C1CCCc2c1n(C[C@@H]1CO1)c1c(Cl)cccc21	4817218	ZTQPQKIDGCATLC-SECBINFHSA-N	275.735	3.213	30	40	CGEB	
COc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	7223482	DMUIVIMVVQCOCD-GFCCVEGCSA-N	295.342	3.006	30	40	CGEB	
N#Cc1ccccc1S(=O)(=O)Nc1ccccc1Cl	16101128	NESQVFOUKYQOAT-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
COc1ccc(C#N)cc1COc1ccc([N+](=O)[O-])cc1	89457442	FCGKORWPJAWOHS-UHFFFAOYSA-N	284.271	3.054	30	40	CGEB	
CC/N=C1/S/C(=C/c2ccccc2C)C(=O)N1CC	210152529	PLTJIVZLNHTLSP-ZVRISXNUSA-N	274.389	3.307	30	40	CGEB	
N#CCN[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F	183331965	PQHKWIZUHJWSJW-VIFPVBQESA-N	282.187	3.422	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	85346727	NDGROFOYAONQEC-OVCLIPMQSA-N	288.259	3.060	30	40	CGEB	
C=CCn1c(CCc2ccccc2)ccc1C(=O)O	226028796	ZUGBPIROAQBERQ-UHFFFAOYSA-N	255.317	3.158	30	40	CGEB	
[N-]=[N+]=Nc1ccc2[nH]nc(I)c2c1	80441636	HDDIZZPPRZXNGM-UHFFFAOYSA-N	285.048	3.109	30	40	CGEB	
COc1cccc(-n2c(C)cc(C(=O)CC#N)c2C)c1	85396865	BJUWMMILLPTVNA-UHFFFAOYSA-N	268.316	3.199	30	40	CGEB	
CC[C@@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5734874	DHVGSDZNVSZQDV-MZTZJWPHSA-N	280.284	3.337	30	40	CGEB	
C#CCN1C(=O)S/C(=C\c2c(C)[nH]c3ccccc23)C1=O	16249725	DUVJHBNSMNCRLM-ZROIWOOFSA-N	296.351	3.146	30	40	CGEB	
N=C(NN=Cc1ccccc1)OC/C=C/c1ccccc1	575150574	PMNLGKLHMQHPAB-JHIVCPBISA-N	279.343	3.275	30	40	CGEB	
Cc1ccc[n+]([C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	4129529	MGLRQEHOVAZWMY-OAHLLOKOSA-O	269.368	3.099	30	40	CGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O	4897138	RZACPWSZIQKVDY-IRIMSJTPSA-N	298.382	3.042	30	40	CGEB	
CC(C)=C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/O	104306739	KNKGZAQAWGWHOT-SOFYXZRVSA-N	279.180	3.029	30	40	CGEB	
c1ccc(CC/N=C2/c3ccccc3-n3cccc32)nc1	103924622	YIKMIWUEQZKHEU-ZZEZOPTASA-N	273.339	3.266	30	40	CGEB	
CC(=O)Nc1ccc(NC2=C(Cl)C(=O)CCC2)cc1	5186344	XGXAGVUXIZJTDX-UHFFFAOYSA-N	278.739	3.260	30	40	CGEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2	5129105	DUFGLEHWNSAJDI-FNORWQNLSA-N	297.266	3.220	30	40	CGEB	
CCc1ccccc1NCC(=O)Nc1ccccc1C#N	9314558	HZZPERHEHFTDQY-UHFFFAOYSA-N	279.343	3.171	30	40	CGEB	
CC1=NOC(=O)/C1=N\Nc1ccccc1Oc1ccccc1	18192391	XYERBXRUFHOYIP-SDXDJHTJSA-N	295.298	3.180	30	40	CGEB	
N#Cc1ccc(N2C(=O)OC[C@@H]2Cc2ccccc2)cc1	26896867	CWIGSIDMPUHFRW-INIZCTEOSA-N	278.311	3.126	30	40	CGEB	
CCS[C@H]1CCC[C@H](NC(=O)C2(C#N)CCCC2)C1	75093914	FTUYKIULJVEFFO-STQMWFEESA-N	280.437	3.251	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(F)cc2F)ccc1O	408962645	IUPJHVHVOWHSHL-FRKPEAEDSA-N	278.214	3.329	30	40	CGEB	
C=CCOc1cc(C(=O)NC(C)C)cc2occc12	72240234	RGNYGPXUIJMPFB-UHFFFAOYSA-N	259.305	3.136	30	40	CGEB	
C=C(C)CN(CC)C(=O)Nc1ccnc(C)c1Cl	97096199	NEJAEMXJROAJCR-UHFFFAOYSA-N	267.760	3.473	30	40	CGEB	
CC1(C)OB(CC2CC3(CCOCC3)C2)OC1(C)C	1536221390	AIHUHMISUKXCMF-UHFFFAOYSA-N	266.190	3.285	30	40	CGEB	
COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1	5638735	HRJPCQSVRMZJCM-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
Cc1cc(=O)oc2cc(Oc3cc(C#N)ccn3)ccc12	19475229	LPSLRKYAFOMLOT-UHFFFAOYSA-N	278.267	3.160	30	40	CGEB	
C=CCCC(=O)N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2	1888842945	MTUUIOFCDUXRGL-STQMWFEESA-N	293.798	3.197	30	40	CGEB	
COC(=O)c1cccc(C(=O)/C=C/c2ccccc2)c1	575362448	MMFYKXCZYQZOOJ-ZHACJKMWSA-N	266.296	3.369	30	40	CGEB	
Cc1nc(N/N=C\c2ccc(C#N)cc2)sc1C	30828541	BLVJAISTDZZTLV-NVNXTCNLSA-N	256.334	3.078	30	40	CGEB	
C[C@@H]1CCC[C@@H](NC(=O)/C=C/c2cccc(C#N)c2)C1	33175514	XRHPIEUPRPPDRS-UHBMGKAKSA-N	268.360	3.266	30	40	CGEB	
COc1ccc(O)c(/C=N/c2ccc(C#N)cc2)c1	711472	LUVVAIAJGZCPTI-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
CCN(CC)C(=O)c1cc(Cl)c(C#N)c(Cl)c1	59842981	MSANGFIKMWUUDM-UHFFFAOYSA-N	271.147	3.347	30	40	CGEB	
C=CCOc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100439429	GITRVMYJITUSII-XNRPHZJLSA-N	271.360	3.170	30	40	CGEB	
N#Cc1nc(/N=N/c2c(O)ccc3ccccc23)[nH]c1C#N	4817939	UWLIEDSQMWBHAX-QZQOTICOSA-N	288.270	3.427	30	40	CGEB	
C#CC(CC)(CC)NC(=O)[C@H](C)Oc1ccc(Cl)cc1	7777546	UHOKYMWSXDMIJU-LBPRGKRZSA-N	293.794	3.416	30	40	CGEB	
C=CCNC(=O)c1csc(-c2ccc(C)cc2)n1	8271544	UJZXZVGTMGSESG-UHFFFAOYSA-N	258.346	3.034	30	40	CGEB	
CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)[C@@H]1Cc2ccccc21	95404987	PALBVTSSKBDKRS-BXUZGUMPSA-N	295.404	3.047	30	40	CGEB	
CC(C)C[C@@H](C#N)NC(=O)CCCc1ccccc1	69563367	SQIYBIDOWDSSBE-HNNXBMFYSA-N	258.365	3.064	30	40	CGEB	
C[C@H](C#N)COC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	89901547	FTXCBHYTLCJNEF-OASPWFOLSA-N	263.724	3.146	30	40	CGEB	
CCCSc1nc(N)c(C#N)c(Cc2cccc(C)c2)n1	223669843	KGIGVMQTYZABAQ-UHFFFAOYSA-N	298.415	3.332	30	40	CGEB	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)NO	226290586	WRPDLZWJQURLRK-SOFGYWHQSA-N	263.680	3.119	30	40	CGEB	
N#Cc1c(Cl)nc2c(c1-c1ccccc1)COCC2	96511122	XOROELUGZUBZCY-UHFFFAOYSA-N	270.719	3.346	30	40	CGEB	
CCO[C@H](C)OCC#Cc1cc(F)cc(Cl)c1	95633311	QGHJDJGHKUGQJP-JTQLQIEISA-N	256.704	3.230	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)Cc1cc(C#N)ccc1F	30203812	HYXOOCYBCRRMIW-UHFFFAOYSA-N	279.318	3.201	30	40	CGEB	
Cc1ocnc1CNc1ccc(Br)cc1C#N	97083960	UOBNPOKSYHEHIF-UHFFFAOYSA-N	292.136	3.229	30	40	CGEB	
C=CCOC(=O)COc1ccc(Cl)cc1Cl	1603574	FHVGJCINKWRYQD-UHFFFAOYSA-N	261.104	3.101	30	40	CGEB	
CC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1	36232607	GQOHSFKJLDWCBN-UHFFFAOYSA-N	284.281	3.192	30	40	CGEB	
C[C@]1(/C=N/O)CS/C(=N\Cc2ccccc2)S1	17246537	BKGLNULNPXFNNU-WHLZVDKPSA-N	266.391	3.241	30	40	CGEB	
Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@H](C)CC3)o1	20479786	CZVYJCSLTZWIAE-SECBINFHSA-N	267.332	3.229	30	40	CGEB	
CN(C)/C=C1\CSc2ccc(Cl)cc2C1=O	107764	NUYRGKLFMDRVBG-SOFGYWHQSA-N	253.754	3.074	30	40	CGEB	
C=CCN(CC=C)C(=O)Nc1cccc(Cn2ccnc2)c1	40527035	KXOVDHBVFNROEP-UHFFFAOYSA-N	296.374	3.137	30	40	CGEB	
Cc1ccc(SC2(C(=O)NCC#N)CCCC2)cc1	79801184	QZIZYZCZMVQCDS-UHFFFAOYSA-N	274.389	3.040	30	40	CGEB	
Cc1cc(=O)oc2cc(Oc3ncccc3C#N)ccc12	12537304	UVHFOHQWWZSARH-UHFFFAOYSA-N	278.267	3.160	30	40	CGEB	
Cc1ccc(C(=O)OCc2ccc(C#N)cc2)s1	3256689	IFXBOHAGEBSNIG-UHFFFAOYSA-N	257.314	3.285	30	40	CGEB	
CC1=CC(=O)[C@@H](/C(C)=N\c2cccc(Cl)c2)C(=O)O1	103117528	IYZVOUCJWLJXEN-WPBJZHHJSA-N	277.707	3.078	30	40	CGEB	
COc1ccc2c(c1)CC[C@@H]1C[C@@H]3C[C@@]21C=CC3=O	104216071	HRAZJQXLQHNKKI-PBFPGSCMSA-N	254.329	3.044	30	40	CGEB	
N#CCOc1nc(-c2ccccc2)c2c(c1C#N)CCC2	13731383	KXVRIVOMBGVTOZ-UHFFFAOYSA-N	275.311	3.011	30	40	CGEB	
Cc1c(CN[C@@H](C)c2ccc(F)cc2)cc(C#N)n1C	14170034	VTKXMENZTURYSS-NSHDSACASA-N	271.339	3.195	30	40	CGEB	
C=CCN(C(=O)c1ccc2ncccc2c1)C1CC1	95459037	ZASLFOWFXBBRMK-UHFFFAOYSA-N	252.317	3.025	30	40	CGEB	
C=CCNC(=O)Nc1cc2ccncc2c2ncccc12	408976368	QUEACUDWAGMLIO-UHFFFAOYSA-N	278.315	3.091	30	40	CGEB	
N#Cc1ccc(CSc2ncccc2C#N)cc1	30822765	QXNDIZBBJKHESY-UHFFFAOYSA-N	251.314	3.117	30	40	CGEB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(c2ccccc2)CO1	72207940	NBIXUVVBBYYAMJ-RHSMWYFYSA-N	291.391	3.461	30	40	CGEB	
N#Cc1c(I)ccc2ccccc12	38227309	SWHPIWBSWYNFHB-UHFFFAOYSA-N	279.080	3.316	30	40	CGEB	
Cc1ccc(/N=C\c2[nH]ncc2[Si](C)(C)C)cc1	221832822	VBZURDPPJNGQGZ-DHDCSXOGSA-N	257.413	3.014	30	40	CGEB	
CN1c2ccccc2S[C@H]2C=CC(CC#N)=C[C@@H]21	48024923	RXLZEGACZFRYEI-ZFWWWQNUSA-N	254.358	3.376	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3ccccc3F)O[C@H]2C1	242648768	RGKFCUQAWRLCBN-XJKSGUPXSA-N	293.338	3.061	30	40	CGEB	
N#Cc1ccccc1SCc1nccn1C(F)F	76083295	QSFIJRZNNMMXQW-UHFFFAOYSA-N	265.288	3.442	30	40	CGEB	
N#Cc1cccc(C(=O)OCc2cccc3cccnc23)c1	14707619	MXXMGTHIMJSMLV-UHFFFAOYSA-N	288.306	3.463	30	40	CGEB	
CCc1cc2c(N/N=C/c3cccnc3)ncnc2s1	5470591	YXJCOVXFRFEYHF-QGMBQPNBSA-N	283.360	3.095	30	40	CGEB	
CC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccco1	20528558	OEEQYCSXFQYANO-LRDDRELGSA-N	270.284	3.218	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccc(C)o2)c1	25250309	OWRDJOSNBMICNH-MDZDMXLPSA-N	251.285	3.221	30	40	CGEB	
N#Cc1ccc(COC(=O)c2c[nH]c3ccccc23)cc1	6114914	SOTFXAYMSQMEFL-UHFFFAOYSA-N	276.295	3.397	30	40	CGEB	
COc1ccc(/C=C2/COc3ccccc3C2=O)cc1OC	33898470	KNEFUOWBXSWAJV-LCYFTJDESA-N	296.322	3.363	30	40	CGEB	
N#Cc1cn(C(=O)Cc2ccccc2)c2ccccc12	49848290	JWAQWMLTZUEXNJ-UHFFFAOYSA-N	260.296	3.396	30	40	CGEB	
CC(C)Sc1nc(N)c(C#N)c(Cc2ccccc2)n1	223663678	VSYCHPONDUCLHR-UHFFFAOYSA-N	284.388	3.022	30	40	CGEB	
COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1O	97797796	KFSNPQNYROCQTD-LICLKQGHSA-N	284.315	3.110	30	40	CGEB	biogenic
C#C[C@@]1(O)CCCC2=CC3(CC[C@]21C)SCCS3	5955572	FKQNKVYSCWYQNO-ZIAGYGMSSA-N	280.458	3.437	30	40	CGEB	
CN(C)c1ccc(/C=N/N=C/c2ccco2)c(Cl)c1	1709327	IGISPYSXUAGTRK-CZCYGEDCSA-N	275.739	3.452	30	40	CGEB	
O=C(/C(Cl)=C/Nc1ccc(Cl)cn1)C(F)(F)F	3182546	JIQXGVKGWXPFKC-XQRVVYSFSA-N	285.052	3.359	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2cccn2)c1	620309380	OSSBJLNOWYIKOY-CALCHBBNSA-N	293.370	3.196	30	40	CGEB	
C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	101756316	RHGUNEDPDRSPKE-DWRORGKVSA-N	294.398	3.230	30	40	CGEB	
CCCCC[C@H]1C[C@@H](CC#CCN(CC)CC)C(=O)O1	1837404	FYWHTUXWLBHVDP-CVEARBPZSA-N	279.424	3.234	30	40	CGEB	biogenic
C=CCNC(=S)Nc1nc(C)c(C(C)(C)C)s1	2204928	HAHVOTRRDDMYOA-UHFFFAOYSA-N	269.439	3.221	30	40	CGEB	
C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CCCCC#N	57626666	DRYCMYZKZJEYTP-GFCCVEGCSA-N	261.325	3.281	30	40	CGEB	
O=C(O)c1ccc(N/N=C/C=C/c2ccccc2)cc1	2653752	MUHJGLSGNVACDJ-FZHIPVGDSA-N	266.300	3.496	30	40	CGEB	
O/C(CN1CCC[C@H]1c1ccsc1)=N\c1nncs1	48574781	FJSGSDCXESFZDP-JTQLQIEISA-N	294.405	3.025	30	40	CGEB	
C=CCN(CC=C)C(=O)c1cc(Cl)ccc1OC	5527165	KIKFUKCTSSERII-UHFFFAOYSA-N	265.740	3.163	30	40	CGEB	
N#Cc1ccc(CSc2ncc3ccccn23)cc1	5902339	NZKZTHDGGBLNSS-UHFFFAOYSA-N	265.341	3.498	30	40	CGEB	
CCC(C)(C)NC(=O)[C@H](C)Sc1cccc(C#N)c1	96467358	WTEGZWZWKDWBQB-NSHDSACASA-N	276.405	3.344	30	40	CGEB	
C=CCCC(=O)NC[C@@H](O)c1ccc(-c2ccco2)cc1	667647560	HRKXRTULTSRZST-OAHLLOKOSA-N	285.343	3.062	30	40	CGEB	
C=C(C)CSCC(=O)Nc1cc(F)ccc1F	75092347	IFBVPOKFSINEDH-UHFFFAOYSA-N	257.305	3.213	30	40	CGEB	
C[C@@H](N(C)C(=O)Nc1cccc(C#N)c1)C1(C)CC1	75108110	BRKWZWOQTGLKCZ-LLVKDONJSA-N	257.337	3.211	30	40	CGEB	
COc1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1	409095221	ABVPKTFJHMXNCH-XMHGGMMESA-N	296.370	3.282	30	40	CGEB	
C[C@H]1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1	88221617	UTSWJFQNFQWMQN-NSHDSACASA-N	297.383	3.038	30	40	CGEB	
CC(C)=NNc1nc2ccc(SCCO)cc2s1	45946570	MQGPTBOWEVKPRR-UHFFFAOYSA-N	281.406	3.188	30	40	CGEB	
N#Cc1cccc(CS(=O)(=O)CCCc2ccccc2)c1	58239385	DDXQGINPIXCLBM-UHFFFAOYSA-N	299.395	3.106	30	40	CGEB	
C[C@H]1CN(CCCCC#N)[C@@H](c2ccccc2)CO1	107145240	GNTTWLPZBNUPMQ-GOEBONIOSA-N	258.365	3.142	30	40	CGEB	
C=CCNc1nc(Cl)nc(Nc2ccccc2F)n1	5027555	OGOYTNNEVZWFPH-UHFFFAOYSA-N	279.706	3.006	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)noc1N	19948351	IQEHSGDLQKWXDH-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	
CCCCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100313014	YLHCJWZWKGVBOS-ZQDZILKHSA-N	275.392	3.154	30	40	CGEB	
N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	4565498	ZQEJYTZMWPPNAW-FNORWQNLSA-N	277.279	3.183	30	40	CGEB	
N#CCn1c2ccccc2c2nc3ccccc3nc21	106805	DLFBQGAOONYSEM-UHFFFAOYSA-N	258.284	3.261	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc(Br)o2)c1	142163	HZFQPMKXWLXVHJ-UHFFFAOYSA-N	291.104	3.166	30	40	CGEB	
N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O	1789905	FTCBYDOZFZVKAZ-UHFFFAOYSA-N	277.279	3.362	30	40	CGEB	biogenic,in-vitro
N#C[C@H]1[C@H]2c3ccccc3[C@@H](c3ccc(C=O)cc32)[C@H]1C#N	108304745	SBXHYNGVKNRAPR-RDGPPVDQSA-N	284.318	3.369	30	40	CGEB	
CN1C(=O)N[C@@H](c2ccccc2)C2=C1CC(C)(C)CC2=O	2481367	OCKCRXSQBDUDIT-HNNXBMFYSA-N	284.359	3.026	30	40	CGEB	
C=C(Cl)CSc1nnc(-c2cccs2)n1C	12983321	BCFJVPNQHDXCFT-UHFFFAOYSA-N	271.798	3.388	30	40	CGEB	
C=CCNc1nc(-c2ccccn2)nnc1-c1ccccc1	6262053	CWJBBRRMMIMUDM-UHFFFAOYSA-N	289.342	3.199	30	40	CGEB	
CCn1cc([C@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cn1	13942622	HEWUPJLZRPVHDY-SJORKVTESA-N	293.374	3.291	30	40	CGEB	
C=CC[C@@H]1Cc2c(cccc2[N+](=O)[O-])[C@@H](CC=C)N1	19905384	CBQMAJLPPKKVSK-BXUZGUMPSA-N	258.321	3.302	30	40	CGEB	
N#Cc1cc(F)ccc1NC(=O)N1CCCCCC1	97036275	KFKHZCKOPVLSAM-UHFFFAOYSA-N	261.300	3.105	30	40	CGEB	
CN1CCC(Nc2cc(C#N)ccc2C(F)(F)F)CC1	97096730	HQSKJFPXBFYNOW-UHFFFAOYSA-N	283.297	3.083	30	40	CGEB	
COc1ccccc1CN/N=C(\C)c1ccc(C)o1	20762657	QKPDJRXLSNKXTP-SFQUDFHCSA-N	258.321	3.110	30	40	CGEB	
CSc1ccc(/C(CNC(=O)OC(C)(C)C)=N\O)cc1	599884687	SIFPEWUTNWZCCV-VBKFSLOCSA-N	296.392	3.112	30	40	CGEB	
N#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)F	1565670931	ULFXSZIGGKPAMD-UHFFFAOYSA-N	285.134	3.088	30	40	CGEB	
COC(=O)c1ccccc1C(=O)/C=C/c1ccccc1	13827269	ZBPQAHGQYOTENT-VAWYXSNFSA-N	266.296	3.369	30	40	CGEB	
O=C(/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1	1681879	WOHFCBMZGVNRBL-FIFLTTCUSA-N	266.296	3.394	30	40	CGEB	
COc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1	2634087	AGCPOYBCAIEKMA-UHFFFAOYSA-N	270.244	3.267	30	40	CGEB	
FC1(F)C(F)(F)C(F)(F)C(F)(Cl)C1(F)F	100043291	MYVQKOLPIBOMHY-UHFFFAOYSA-N	266.490	3.446	30	40	CGEB	
CC(C)(C)C1=CC([N+](=O)[O-])C=C(C(C)(C)C)C1=O	100909423	FXSXCIHRDVWFNQ-UHFFFAOYSA-N	251.326	3.159	30	40	CGEB	
O=C(Nc1cccc(Cl)c1)ON1CCCCC1	1568654	VVMIWCHUNBLXIT-UHFFFAOYSA-N	254.717	3.289	30	40	CGEB	
Cc1cc(C(=O)Oc2ccc(C#N)cc2)c(C)s1	6879354	UCWOPXXIKUCGBM-UHFFFAOYSA-N	257.314	3.456	30	40	CGEB	
CC(C)n1c(SCC#N)nc2cc(Cl)ccc2c1=O	3528035	LTHAZSKGASMFLF-UHFFFAOYSA-N	293.779	3.246	30	40	CGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(O)c1	5379129	IFNPZQMCRBTZBP-OQLLNIDSSA-N	256.261	3.359	30	40	CGEB	
CC(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1	95438202	AUHAGIBGBFNMQP-UHFFFAOYSA-N	271.316	3.016	30	40	CGEB	
C=CCNC(=O)c1ccccc1C(=O)c1ccc(CC)s1	89286799	HXNDSCZUECPOPL-UHFFFAOYSA-N	299.395	3.457	30	40	CGEB	
CCOc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1	409079410	FTEIXBUDGOHFKY-FOWTUZBSSA-N	293.322	3.430	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cccs1	409044626	OLSTUNSWJLNMIQ-XRVIQIRUSA-N	294.195	3.462	30	40	CGEB	
C=CCOc1ccccc1/C=C1/SC(=O)N(CC)C1=O	35042089	RUHUIMSEEYJYIQ-JLHYYAGUSA-N	289.356	3.308	30	40	CGEB	
O=C1O/C(=C\c2ccccc2)C(=O)c2ccccc21	85221630	ARCIWVMRMBVNNX-UVTDQMKNSA-N	250.253	3.081	30	40	CGEB	
N#Cc1ccc(NC(=O)NC2CCSCC2)cc1Cl	195445952	HMPXFKOUYPNQBY-UHFFFAOYSA-N	295.795	3.229	30	40	CGEB	
CC1=CC(=O)/C(=C/Nc2ccccc2C(F)(F)F)C(=O)O1	100835068	FMTYQJBBDIGLNU-CLFYSBASSA-N	297.232	3.031	30	40	CGEB	
O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21	355159	KUKDVSFMDRAXML-UHFFFAOYSA-N	250.253	3.035	30	40	CGEB	
CCCCCCCCC[C@]1(C)OC[C@@H](COC(N)=O)O1	1633926	OWCAKKIRPJUQFO-UKRRQHHQSA-N	287.400	3.354	30	40	CGEB	in-man
N#Cc1ccc(C[C@H](O)c2ccc(Cl)cc2)cc1	2028863	FNWCFUJZGBWRBT-HNNXBMFYSA-N	257.720	3.488	30	40	CGEB	
COC(=O)/C=C\C(=N\N(C)c1ccccc1)c1ccccc1	8622501	GSWMZXFQQGLGOM-PTLKBEDNSA-N	294.354	3.256	30	40	CGEB	
COc1cccc(/C=C/C(=O)c2cnn(C(C)C)c2)c1	58223480	BAFQOVMKCCXABG-BQYQJAHWSA-N	270.332	3.369	30	40	CGEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(C)c1O	58624922	UZZDUXNTHNJLPT-CXUHLZMHSA-N	285.303	3.363	30	40	CGEB	
C#CC[C@@H](CC)NC(=O)Nc1ccccc1OC(F)F	95962232	QSHZVWBOEZTJHN-SNVBAGLBSA-N	282.290	3.211	30	40	CGEB	
C#CCNC(=O)N[C@@H](c1ccc(CC)cc1)c1cccs1	12972438	JEEKFBDCUCNZHC-INIZCTEOSA-N	298.411	3.332	30	40	CGEB	
Fc1ccc(/C=N/Cc2ccc3c(c2)OCO3)cc1	4180502	NOMZTRLSKHKPAR-CAOOACKPSA-N	257.264	3.174	30	40	CGEB	
N#Cc1ccc(CSCCCNc2ncccn2)cc1	68067097	SQGAWVGAISGWOH-UHFFFAOYSA-N	284.388	3.084	30	40	CGEB	
N#Cc1ccc(F)c(Cn2cnc3cc(F)c(F)cc32)c1	131880266	OMFQHVODWLPAML-UHFFFAOYSA-N	287.244	3.374	30	40	CGEB	
O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)O2	85390099	UYQZENTUGNQVCJ-ZSOIEALJSA-N	266.252	3.001	30	40	CGEB	
C=C(C)CN(CC)Cc1nnc(-c2ccccc2)o1	48617415	JXVHSZCDBNTOBR-UHFFFAOYSA-N	257.337	3.135	30	40	CGEB	
C#Cc1cccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)c1	40108675	UQMYXGVFVXVMFM-UHFFFAOYSA-N	292.338	3.187	30	40	CGEB	
C/C(=C\C(=O)N(CCC#N)C1CC1)c1cccc(F)c1	98012697	GICABUXJIWUXRF-ZRDIBKRKSA-N	272.323	3.134	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1	5128801	QNALXEABHRAPKC-DHZHZOJOSA-N	283.283	3.500	30	40	CGEB	
C[C@@H](CC/N=C/c1ccccc1O)/N=C/c1ccccc1O	18099195	DBLMGXQSGABYJB-NLANNOSLSA-N	296.370	3.414	30	40	CGEB	
COc1ccc(/C=C2/CC[C@](C)(CN(C)C)C2=O)cc1	1625905	WATIVQPOQIUXNJ-VWILAXROSA-N	273.376	3.009	30	40	CGEB	
N#Cc1ccc(NCc2ccn(-c3ccc(F)cc3)n2)cc1	153620434	MFKIHIXUPFQGJE-UHFFFAOYSA-N	292.317	3.495	30	40	CGEB	
CCOc1cccc(/C=N/N2[C@@H](C)CCC[C@H]2C)c1O	3291247	FTEVQEDNQWHMKG-XOBNLNEMSA-N	276.380	3.388	30	40	CGEB	
CC1CCC(=NNC(=S)NC2CCCCC2)CC1	6299161	RGTPZEJBWHNRSG-UHFFFAOYSA-N	267.442	3.349	30	40	CGEB	
CN(C)c1ccc(/C=N/N(C)c2ccc([N+](=O)[O-])cc2)cc1	408895254	UNCBJZNQMMICAF-SFQUDFHCSA-N	298.346	3.131	30	40	CGEB	
C=CCSc1nn2c(-c3ccccc3)nnc2s1	16138478	VBZJFEBDWKZRCP-UHFFFAOYSA-N	274.374	3.131	30	40	CGEB	
CC(C)(C)CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1	17721508	MGSFTFDDCYWFCZ-SNVBAGLBSA-N	255.321	3.175	30	40	CGEB	
CCN(CCC#N)C(=O)c1sc(C)nc1CC(C)C	95979013	KZXFSTSDTOIDBN-UHFFFAOYSA-N	279.409	3.026	30	40	CGEB	
COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1	225960477	WXHHHZGIXWLONN-KRWDZBQOSA-N	280.327	3.115	30	40	CGEB	
N#Cc1cccc(C(=O)N2CCCc3ccc(F)cc32)c1	40117216	ZYGFTZCONCKXCM-UHFFFAOYSA-N	280.302	3.290	30	40	CGEB	
C=CCN(c1ccccc1C)S(=O)(=O)c1ccccc1	224661726	LMHVVMPETUMXMB-UHFFFAOYSA-N	287.384	3.376	30	40	CGEB	
N#Cc1cc(Br)ccc1NN1CCCCC1	95081443	JUSZDJYCJAXYDD-UHFFFAOYSA-N	280.169	3.134	30	40	CGEB	
CCN(CC)CCO/N=C(\c1ccccc1)c1ccccn1	1598137	LURHNZKIXLOLQK-CZIZESTLSA-N	297.402	3.192	30	40	CGEB	
CC1=CC(=O)/C(=C/Nc2cccc(C(F)(F)F)c2)C(=O)O1	100856150	NQPNMZUQVJHQAR-XFFZJAGNSA-N	297.232	3.031	30	40	CGEB	
C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2C	217764366	DULSJCZDTDAGLT-UHFFFAOYSA-N	273.332	3.228	30	40	CGEB	
COc1cc(F)ccc1C(=O)/C=C1\C(=O)Nc2ccccc21	32646572	KIWFPIJEWZCEMW-LCYFTJDESA-N	297.285	3.053	30	40	CGEB	
COC(=O)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	587047	PFMIBVMDIQOCON-UHFFFAOYSA-N	278.267	3.009	30	40	CGEB	
CC(=O)C[n+]1cc(C)ccc1Sc1ccccc1	1653679	PYVWZPBHLQACAG-UHFFFAOYSA-N	258.366	3.023	30	40	CGEB	
CCn1c(SCC#N)nnc1-c1ccc(Cl)cc1	3498983	SPKNBRLVJREZGW-UHFFFAOYSA-N	278.768	3.234	30	40	CGEB	
CC(/C=C/c1ccccc1)=N\NC(=S)NCC(C)C	4723054	WXWUUYXYDZSEJF-QDNZWQKDSA-N	275.421	3.196	30	40	CGEB	
C=CCNC(=O)Nc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1	45843470	RAXAKPYRFYGDKD-CYBMUJFWSA-N	299.374	3.289	30	40	CGEB	
N#Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	9450736	YEUAMWXMIYZCFS-UHFFFAOYSA-N	275.311	3.221	30	40	CGEB	
Cc1oc(C)c(C(=O)OCc2ccc(C#N)cc2)c1C	8419769	WDQBROHRPJMQBE-UHFFFAOYSA-N	269.300	3.434	30	40	CGEB	
CC(C)c1nnc(NCc2cc(C#N)cs2)s1	97045324	HXICUSMJDDCVSZ-UHFFFAOYSA-N	264.379	3.207	30	40	CGEB	
Cc1cccc(Nc2nccc(N(C)C)c2C#N)c1	35946682	QLMCKLFKOUOBTR-UHFFFAOYSA-N	252.321	3.071	30	40	CGEB	
Cc1cc(C(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-]	303963	RUVGIYHLGMPXEC-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
CN/C(=N\c1cc(C)nn1-c1ccccc1)c1ccccc1	3195327	LJYWZTSETXGNEI-UHFFFAOYSA-N	290.370	3.478	30	40	CGEB	
Clc1ccc(/C=N/NCc2cn3ccsc3n2)cc1	12580674	KQBLOJGBBXLDHD-VIZOYTHASA-N	290.779	3.173	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)c2ccccc2F)n1	1238780	CLJVURZTUAAWOB-SNVBAGLBSA-N	260.293	3.081	30	40	CGEB	
O=[S@](/N=C\c1ccccc1)c1ccc(Cl)cc1	104191005	MKVXSMXZWFZBKO-XBNGYDHASA-N	263.749	3.482	30	40	CGEB	
COc1cccc(/C=C2\Oc3cc(OC)ccc3C2=O)c1	12662725	VGYKFEDOWJOOCJ-SXGWCWSVSA-N	282.295	3.320	30	40	CGEB	biogenic
C[C@@H](C#N)Sc1ncnc2sc3c(c12)CCC3	3485923	JBSDUXRWBDYOGT-ZETCQYMHSA-N	261.375	3.184	30	40	CGEB	
C=CCO[C@H](C)C(=O)Nc1nc2c(s1)CCCCCC2	49289509	ACIJFFADVWRHBA-LLVKDONJSA-N	294.420	3.332	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)[C@H](C#N)c2ccccn2)cc1	49456552	PFPGWPMWEOAPQN-YCABEKBOSA-N	292.338	3.370	30	40	CGEB	
CC[C@@H](C)C(=O)N[C@@H](C#N)c1cccc(Br)c1	69351998	TUVQDIPGFWCODB-SKDRFNHKSA-N	295.180	3.176	30	40	CGEB	
C/C(=C/C(=O)c1cccc(C(F)(F)F)c1)N(C)C	96536887	YAXJIMUPTRNSNK-CLFYSBASSA-N	257.255	3.354	30	40	CGEB	
CN(C)c1ccc(N/N=C2\Sc3ccccc3C2=O)cc1	18207360	HVDLLZVYZKJYHB-VLGSPTGOSA-N	297.383	3.467	30	40	CGEB	
NO[S@](=O)c1ccc(/N=C/C=C\c2ccccc2)cc1	31623614	XKTRMIWBEAXGAU-XZRSNSMYSA-N	286.356	3.015	30	40	CGEB	
COc1ccccc1N[C@H](C#N)c1ccccc1OC	37938696	XHPOQLQFTHVOHD-CQSZACIVSA-N	268.316	3.381	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)N[C@H](C1CCCC1)C(F)(F)F	127915841	MVVGSPVJDCYFMQ-MWLCHTKSSA-N	291.317	3.051	30	40	CGEB	
CC(C)(C)[C@@H](C#N)OC(=O)c1ccccc1Cl	96013288	QDJZCZPOPDCZSS-LLVKDONJSA-N	251.713	3.435	30	40	CGEB	
C/C(=N\O)c1ccc2c(c1)/C(=N/O)c1ccccc1-2	18183188	NTBKDTVVDKHXEL-HXWFAXSVSA-N	252.273	3.092	30	40	CGEB	
COc1ccc(N/N=C(/CCN(C)C)c2ccccc2)cc1	6371930	NVVCXRYJHHOTJE-ZZEZOPTASA-N	297.402	3.463	30	40	CGEB	
C=CCNc1nc(-c2ccc3c(c2)OCCO3)cs1	7843412	YFLCIZLWIAKXDI-UHFFFAOYSA-N	274.345	3.179	30	40	CGEB	
Cc1cc(O)c2c(c1)O/C(=C\c1ccccc1)C2=O	11865197	LRUIUQXCXBZLKW-ZROIWOOFSA-N	252.269	3.317	30	40	CGEB	biogenic
CCN(CCC#N)C(=O)c1cc(Cl)cc(Cl)c1	42454249	SDORWPNTFJKXIH-UHFFFAOYSA-N	271.147	3.369	30	40	CGEB	
COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OC(C)=O	62365	KOXXTXYUTDEJOK-YBFXNURJSA-N	294.310	3.243	30	40	CGEB	
CN(/N=C/c1ccccc1)C(=S)c1ccccc1	980096	ZEGLKAPDSYWCIL-FOWTUZBSSA-N	254.358	3.328	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Nc1ccc(F)cc1F	100964898	QDVQCRLTIHPNLT-RTBNUWPTSA-N	252.264	3.005	30	40	CGEB	
N#CCCCC(=O)c1ccccc1Br	2567549	MFTLRBDYXAYVIQ-UHFFFAOYSA-N	252.111	3.326	30	40	CGEB	
Cc1ccn(Cc2cccc(C(F)(F)F)c2)c(=O)c1C#N	97114926	IDGABPVHGNJDGJ-UHFFFAOYSA-N	292.260	3.096	30	40	CGEB	
CC1(C)OB(/C=C/c2cccc([N+](=O)[O-])c2)OC1(C)C	170027226	JVIRYYKYGQOSPF-CMDGGOBGSA-N	275.113	3.239	30	40	CGEB	
C[C@H](C#N)CN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C1CC1	89895847	BXEMQBHOTFBACP-LYRGGWFBSA-N	286.350	3.080	30	40	CGEB	
N#Cc1ccc(/C=C2/SC(NC3CCCC3)=NC2=O)cc1	69818034	KQTYWVAZPGLZOK-NTEUORMPSA-N	297.383	3.061	30	40	CGEB	
CC(=O)On1c(C)c(C(C)=O)c2ccc(C(F)(F)F)cc21	4292965	XIHHNLJLKGAGNT-UHFFFAOYSA-N	299.248	3.146	30	40	CGEB	biogenic
CC(C)Cc1c(N)cc(C#N)n1Cc1ccccc1	225853833	PCKDQLSLDTUBIK-UHFFFAOYSA-N	253.349	3.189	30	40	CGEB	
N#CC1(C(=O)N2CCC(Oc3ccccc3)CC2)CCCC1	56377571	SVIQSFGUYROTGW-UHFFFAOYSA-N	298.386	3.140	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2scnc2C)cc1OC	78692142	GYEPXQFOBJLDFT-FNORWQNLSA-N	289.356	3.365	30	40	CGEB	
N#C[C@H](Cc1cccs1)C(=O)Nc1ccccc1F	419731	DLYKJWOKHRGARM-JTQLQIEISA-N	274.320	3.208	30	40	CGEB	
CC1=NOC(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	16161103	GOIIIBDYAONQHO-JYRVWZFOSA-N	298.254	3.171	30	40	CGEB	
COc1ccc(O)c(/C(CCc2ccccc2)=N/O)c1	5513016	OPLAGZAGEIFICK-BMRADRMJSA-N	271.316	3.212	30	40	CGEB	
N#CC1(C#N)[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1	1276647	YBRVFKCQAJJXSR-HOTGVXAUSA-N	290.297	3.456	30	40	CGEB	
C[C@@H]1CCCC/C1=N/Nc1ccc(C#N)cc1[N+](=O)[O-]	100152718	HFPHHUIOCIWEED-YZWBREFASA-N	272.308	3.444	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1ccc2nc(C)c(C)nc2c1	53575923	YCPAGIXBYQIJNR-UHFFFAOYSA-N	283.375	3.285	30	40	CGEB	
Cc1cc(SCc2ccccn2)c(C#N)c(C)n1	125725	ZOSZGBZXVRMYRK-UHFFFAOYSA-N	255.346	3.257	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)Cc2ccncc2)c1C	419685	QXCDAFQPESSREP-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
COc1ccc(C(=O)C(C)(CCC#N)CCC#N)cc1	1700244	HELRQCYUCJKKCX-UHFFFAOYSA-N	270.332	3.492	30	40	CGEB	
CCCCCCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1	1734137	VMAFQDPWLPJZGJ-HOCLYGCPSA-N	262.349	3.424	30	40	CGEB	
CC(C)c1nc(CN(Cc2ccc(C#N)cc2)C(C)C)no1	58357892	IGSIVXSNSUTMAH-UHFFFAOYSA-N	298.390	3.475	30	40	CGEB	
COc1ccc([C@H]2CCCC/C2=N\O)c(OC)c1OC	104074119	QBYKOVNREREDDF-RXLYCMMBSA-N	279.336	3.200	30	40	CGEB	
C/C(Cl)=C\C(=O)c1c(C)nn(-c2ccccc2)c1O	104233961	JYENZIPBDCEVFP-CMDGGOBGSA-N	276.723	3.212	30	40	CGEB	
COc1ccc(O)c(/C=N/c2cccc(/C=C/C(=O)O)c2)c1	4575246	SMAYKOAGOQAKTP-OKSYWBHRSA-N	297.310	3.249	30	40	CGEB	
CCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1	31103482	CBTKXMFOVQGXHU-GFCCVEGCSA-N	259.353	3.109	30	40	CGEB	
O=C1OCCCC1=NNc1ccc(Cl)c(Cl)c1	253618250	UZCYQYBAGZDBON-UHFFFAOYSA-N	273.119	3.098	30	40	CGEB	
Cc1ccc(C(=O)N(C)c2cccc(C#N)c2)s1	49064338	HGTFRFJFRNYRDQ-UHFFFAOYSA-N	256.330	3.205	30	40	CGEB	
Cc1ccc(C)c(C(=O)/C(Cl)=C(/Cl)C(=O)O)c1	83308944	SZYIVTYQGGBQGW-KTKRTIGZSA-N	273.115	3.260	30	40	CGEB	
CCOc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C#N	19152651	GAPOXGAZNKMJRK-UHFFFAOYSA-N	298.733	3.126	30	40	CGEB	
CCN(CC)C(=S)S[C@@H]1CCCC/C1=N\O	5452949	DLMYACQKSINBMS-QSARLWQPSA-N	260.428	3.119	30	40	CGEB	
Cc1cc(C)nc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1	10223258	SEFDTIYNDYVGAD-UHFFFAOYSA-N	286.316	3.025	30	40	CGEB	
CN(C)c1ccc(/C=N/c2nc3ccccc3n2C)cc1	168226	WJVLCQHTZNPPEJ-LDADJPATSA-N	278.359	3.390	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2)n1	50371	DYDKXVPMYWYSJF-UHFFFAOYSA-N	297.383	3.301	30	40	CGEB	
Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O	1603902	IUPDQKLAXUTBLE-UHFFFAOYSA-N	261.280	3.267	30	40	CGEB	
N#C[C@@H](c1ccc2ccccc2n1)c1ncccc1[N+](=O)[O-]	3847008	FMALFRLZUQJVJC-LBPRGKRZSA-N	290.282	3.193	30	40	CGEB	biogenic
C#Cc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1	12552067	UWIJUMUEYSSEON-UHFFFAOYSA-N	280.327	3.068	30	40	CGEB	
CCn1cc(/C=C2\S/C(=N\C)N(C)C2=O)c2ccccc21	3639634	VVCWAHCYRPLPLG-PFHWNKLJSA-N	299.399	3.193	30	40	CGEB	
COc1cccc(C[C@H](C#N)C(=O)Nc2cccc(C)c2)c1	49896063	DPFVCAYRDSTDOO-OAHLLOKOSA-N	294.354	3.325	30	40	CGEB	
Cc1cc(C)nc(N/N=C/c2ccc(OC(F)F)cc2)n1	5158053	KVGJOFPNWKPYJS-CAOOACKPSA-N	292.289	3.141	30	40	CGEB	
COc1ccc(/N=C/c2cccc(OC)c2O)cc1OC	5287570	USUMSMGCEXGVOV-LICLKQGHSA-N	287.315	3.169	30	40	CGEB	
C=CCn1c(COc2c(C)cccc2C)n[nH]c1=S	5981852	NBRXYPZLJOTPCB-UHFFFAOYSA-N	275.377	3.323	30	40	CGEB	
Cn1cc(CNc2c(C#N)cnc3ccc(Cl)cc23)cn1	72302081	QWYBWAZKXHQPGH-UHFFFAOYSA-N	297.749	3.105	30	40	CGEB	
Cc1cc(C(=O)N(CC#N)C2CCCC2)ccc1F	71914697	LLTYDBBJDRSDQC-UHFFFAOYSA-N	260.312	3.043	30	40	CGEB	
CC(C)C[C@@H](OC(=O)c1cc(C#N)cn1C)c1ccccn1	89821049	DZPSHLBSEMDLOC-MRXNPFEDSA-N	297.358	3.236	30	40	CGEB	
CC1=CC(=O)[C@@H](/C(C)=N/c2ccccc2Cl)C(=O)O1	29589571	DYTDUQSKICCVIN-BPKVKKHESA-N	277.707	3.078	30	40	CGEB	
CC(C)Nc1ccc(F)cc1NC(=O)c1ccc(C#N)cn1	74256309	KRNWWFDECZZKRB-UHFFFAOYSA-N	298.321	3.165	30	40	CGEB	
O=C(/C=C/Nc1ccc(F)cc1)c1ccc2c(c1)OCO2	44842603	AWWCQJRUCJSTDV-BQYQJAHWSA-N	285.274	3.363	30	40	CGEB	
CC(C)(C)OC(=O)NC1CC(B2OC(C)(C)C(C)(C)O2)C1	692311029	WIGXWIIDOSQNBS-UHFFFAOYSA-N	297.204	3.136	30	40	CGEB	
C=CCCC(=O)NC[C@@](CC)(OC)c1ccccc1	96123681	XHXZWDSSCBSASQ-MRXNPFEDSA-N	261.365	3.021	30	40	CGEB	
Sc1nnc(-c2ccccc2)n1/N=C\C=C\c1ccco1	15986368	TZIKPOKMALALDY-MMPACVFLSA-N	296.355	3.374	30	40	CGEB	
Cc1ccccc1NC(=O)/C(O)=C\C(=O)c1ccccc1	100107542	MEDHIISACLXRMN-LFIBNONCSA-N	281.311	3.258	30	40	CGEB	
CCCc1nnc(/N=C(\O)c2sccc2C#N)s1	52028905	YCQIDKGCRYNADT-UHFFFAOYSA-N	278.362	3.060	30	40	CGEB	
COc1cc(C(=O)[C@@H](C#N)C(=O)CC(C)(C)C)ccc1C	103590861	RHBBVYVPKUCMJN-ZDUSSCGKSA-N	287.359	3.331	30	40	CGEB	
CCCCCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1	1734139	VMAFQDPWLPJZGJ-GOEBONIOSA-N	262.349	3.424	30	40	CGEB	
Cc1c(Cl)ccc2c1NC(=O)/C2=N/Nc1ccccc1	4714477	RYGHKWBGVLCWRA-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
N#C[C@@H](C(=O)C1CC1)c1ccccc1Br	55333519	XZRAXDSKVYGIBO-SNVBAGLBSA-N	264.122	3.035	30	40	CGEB	
C[C@H](C#N)Sc1nnc(C[C@@H](C)c2ccccc2)o1	60385731	SRFZDSOJYJEDSH-GHMZBOCLSA-N	273.361	3.420	30	40	CGEB	
Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C#N)cc2)c1	3322563	QHHMEUYISPVTIF-UHFFFAOYSA-N	293.322	3.215	30	40	CGEB	
CCS[C@H]1CCCC[C@@H]1NCCCSCC#N	97165579	AWLOULFUMKQTHO-STQMWFEESA-N	272.483	3.287	30	40	CGEB	
Cc1ccc(CC(=O)N(CC#N)c2ccccc2)s1	65609171	JADGFCIDQJHXEL-UHFFFAOYSA-N	270.357	3.156	30	40	CGEB	
COc1cc(C(C)=O)ccc1OCCC(C)(C)C#N	87592215	FTSGZIKNUZHECB-UHFFFAOYSA-N	261.321	3.216	30	40	CGEB	
C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)c1ccc(F)cc1	7395727	XXTBYNXKMYSDJW-NSHDSACASA-N	297.285	3.126	30	40	CGEB	
N#Cc1cn(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc12	216959500	UJJYWXDQBZMYBN-UHFFFAOYSA-N	291.266	3.110	30	40	CGEB	
C=CCOC(=O)c1c2c(nc3ccccc13)CCCC2	216942092	GGXSBHNMTALSAP-UHFFFAOYSA-N	267.328	3.456	30	40	CGEB	
CCCOC(C)(C)C(=O)Nc1ccc(OCC)cc1C#N	225837901	ZELSKPGUQJOMMO-UHFFFAOYSA-N	290.363	3.101	30	40	CGEB	
CCCc1c(N)cc(C#N)n1CCOc1ccc(C)cc1	225861610	UCDMPKRAMPXVSY-UHFFFAOYSA-N	283.375	3.282	30	40	CGEB	
CCOc1ccc(C(=O)[C@H](C#N)c2ccc(F)cn2)cc1	96446493	PJQOSTVQANLBNB-CQSZACIVSA-N	284.290	3.109	30	40	CGEB	
C[C@](O)(C#Cc1cc(F)cc(F)c1)c1ccccc1	95631906	HVORIQVBRHIMSH-INIZCTEOSA-N	258.267	3.224	30	40	CGEB	
C=CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	1653064	XKFXPYDVCVLMEH-QMMMGPOBSA-N	275.131	3.490	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1Nc1cccc(Cl)c1	5568724	HPYZGMLEORBHTK-IDTRSOFZSA-N	250.729	3.381	30	40	CGEB	
Cc1nnc(NCCSc2ccccc2)c(C#N)c1C	24054579	OOXTVFYGJJIUJZ-UHFFFAOYSA-N	284.388	3.169	30	40	CGEB	
COCCCNc1nc(C(C)C)c2c(c1C#N)CCCC2	20573037	NOHNJUCCIKTOJT-UHFFFAOYSA-N	287.407	3.404	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1	100480229	KRLIGBJKICAQHW-ZROIWOOFSA-N	271.232	3.254	30	40	CGEB	
N#Cc1oc2ccccc2c1NC(=O)CN1CCCCCC1	44875112	XISPWGYLIXJNAW-UHFFFAOYSA-N	297.358	3.119	30	40	CGEB	
C[C@]12CN(C(=O)Cc3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@@]23C	100920440	IXHJNZDIJFOPGT-WNHJNPCNSA-N	294.398	3.160	30	40	CGEB	
Cn1cc(/C=C2/SC(O)=N/C2=N\c2ccccc2)cn1	95475174	YLTYVZYFJFYWTP-KPKJPENVSA-N	284.344	3.152	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccccn2)cc1	3929784	TWYOLMKDCNYKID-DHZHZOJOSA-N	252.317	3.044	30	40	CGEB	
CN1CCC/C1=N\c1ccc(Br)cc1C#N	13573471	RVBRHHGZPJPHDB-NTCAYCPXSA-N	278.153	3.076	30	40	CGEB	
COc1ccc(N(CC#N)Cc2cccs2)cc1	69326840	QJUFRTSWWFUFEE-UHFFFAOYSA-N	258.346	3.287	30	40	CGEB	
C=CCN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCC1	69492410	NLCANAPPMZNGHQ-UHFFFAOYSA-N	299.418	3.253	30	40	CGEB	
N#Cc1ccccc1-c1ccccc1C(=O)NC1CC1	9834322	NDVYHLBYYDVCRD-UHFFFAOYSA-N	262.312	3.117	30	40	CGEB	
N#Cc1cccc(Nc2ncnc3sccc23)c1	8708159	WRAYEOLBEMPFGP-UHFFFAOYSA-N	252.302	3.307	30	40	CGEB	
C[C@](O)(C#Cc1cc(F)c(F)c(F)c1)c1ccccc1	95632755	CYAYTXLVKHFWEU-INIZCTEOSA-N	276.257	3.363	30	40	CGEB	
C=C[C@]12CCCC[C@@H]1[C@H](NC)Cc1ccc(OC)c(O)c12	5732921	ZOZMXYFBECUVFI-LBTNJELSSA-N	287.403	3.159	30	40	CGEB	
O=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccccc1	159812	KEGOBJMZUSOZFM-IAGOWNOFSA-N	250.297	3.326	30	40	CGEB	
N#Cc1ccc(COc2ccc3c(c2)OCO3)c(F)c1	11230418	ZFWZDPMHOUCQBH-UHFFFAOYSA-N	271.247	3.005	30	40	CGEB	
O=[N+]([O-])c1ccccc1N/N=C\c1ccc(F)cc1	31857609	UXTISGDPUXNUCT-DHDCSXOGSA-N	259.240	3.180	30	40	CGEB	
CC(C)(/C=N/O)/[N+]([O-])=C/c1ccc(Cl)cc1Cl	509838	MGHAEWIQAVRVOJ-IQWFLLFMSA-N	275.135	3.161	30	40	CGEB	
N#CCSc1nnc(-c2ccccc2Br)o1	4130119	PCBMCYHMWHJGGK-UHFFFAOYSA-N	296.149	3.115	30	40	CGEB	
Cc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1F	8259513	BMECNWZYBVYHPC-UHFFFAOYSA-N	269.275	3.363	30	40	CGEB	
Cc1ccccc1OCCCC(=O)N(C)C1(C#N)CCC1	58299240	GHXQLHQZZCOGJD-UHFFFAOYSA-N	286.375	3.059	30	40	CGEB	
COc1ccccc1Nc1nnc(S[C@@H](C)C#N)s1	3494528	VXOUFJINYMMQDC-QMMMGPOBSA-N	292.389	3.294	30	40	CGEB	
Cc1sc2ncnc(N/N=C/c3ccncc3)c2c1C	4349503	HSPAMXONNGWTJV-CNHKJKLMSA-N	283.360	3.149	30	40	CGEB	
CC(=O)Nc1ccc(/C=C2/COc3ccccc3C2=O)cc1	6313171	YIOFKDNRFXPGIZ-UVTDQMKNSA-N	293.322	3.304	30	40	CGEB	
C=CCCC(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1	79558308	OLKHVIWAARTYGR-DOTOQJQBSA-N	286.419	3.122	30	40	CGEB	
Cc1ccc(C)c(N/N=C2\C(=O)Nc3c(F)cccc32)c1	223760144	FHPPIACQZKKNTG-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
C=CCCC[C@H](C)NC(=O)N1CCCC[C@@H]1c1cn[nH]c1	97234246	SPWXVMZKZFFINQ-DZGCQCFKSA-N	290.411	3.391	30	40	CGEB	
CC1(C)/C(=N\O)[C@@]2(C(=O)Nc3ccccc3F)CC[C@H]1C2	675030544	OZYZXIYIILLKJF-LWCNTOTDSA-N	290.338	3.421	30	40	CGEB	
C/C(=N\Nc1nc(C)cc(O)n1)[C@@H]1C[C@@H]1c1ccccc1	98055444	SPMAXQMIRYKTLC-ZBGMRHGXSA-N	282.347	3.082	30	40	CGEB	
COc1cccc(/C=N/c2ccc(C#N)cc2)c1O	96105	NLRSQJATJAWMAV-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
Nc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	161641	SOVZGCOCHXAEBL-UHFFFAOYSA-N	299.713	3.177	30	40	CGEB	
C=CCNC(=S)Nc1cc(C(C)C)c(O)cc1C	1665702	ZLBQXNYAGUVICQ-UHFFFAOYSA-N	264.394	3.296	30	40	CGEB	
CC(C)C(=O)Nc1sc(=S)c2c(c1C#N)CCC2	1522195	MBMMMXKRLMOWCA-UHFFFAOYSA-N	278.402	3.432	30	40	CGEB	
Cc1ccccc1NC(=O)[C@@H](C#N)Cc1ccsc1	57523248	AKEHILRFEJKCPQ-CYBMUJFWSA-N	270.357	3.378	30	40	CGEB	
C=CCN(C(=O)c1ccoc1)c1nc2c(s1)CCCC2	57788083	IRCLPMITWIPTGW-UHFFFAOYSA-N	288.372	3.448	30	40	CGEB	
C=C(C)CN(CC)C(=O)c1cccc(OC(F)F)c1	44868460	WGNXMGWGXNJRSA-UHFFFAOYSA-N	269.291	3.326	30	40	CGEB	
N#CCCCNC1(c2cccc(Br)c2)CC1	97230703	NPJFLXAVDJFILO-UHFFFAOYSA-N	279.181	3.332	30	40	CGEB	
C#Cc1cccc(NC(=O)c2c(Cl)nc3ccccn23)c1	47249732	PWGKPKRAUMUQNS-UHFFFAOYSA-N	295.729	3.221	30	40	CGEB	
CC(C)Cc1nc(C(=O)[C@H](C#N)c2ccccn2)cs1	49501183	SQIFEEUVROFEPE-LLVKDONJSA-N	285.372	3.227	30	40	CGEB	
C=CCSc1nnc(NC(=O)C[C@@H]2C=CCC2)s1	14633293	DRQGBDMGZUQNQD-SECBINFHSA-N	281.406	3.111	30	40	CGEB	
Cn1ccnc1C[C@@H]1CCCN(CC(C)(C)CCC#N)C1	97139211	NQJXXUDGFMFLDS-HNNXBMFYSA-N	288.439	3.005	30	40	CGEB	
C=CCNC(=O)[C@H](C)S[C@H](C)c1ccc(F)cc1	74313661	RIJLVOAOUNLBCS-MNOVXSKESA-N	267.369	3.311	30	40	CGEB	
CC1(C)OC(C)(C)/C(=C\c2ccccc2[N+](=O)[O-])C1=O	4580604	PXWBNURFCMGDAE-LUAWRHEFSA-N	275.304	3.135	30	40	CGEB	
CCOc1ccc(-c2ccc(/C=N/O)o2)c([N+](=O)[O-])c1	70461177	UTRNQFWPMJLPFW-RIYZIHGNSA-N	276.248	3.062	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867216	DTIPAQKBOXXYIW-CHWSQXEVSA-N	274.412	3.224	30	40	CGEB	
CCCCc1nc(S[C@@H](C)CC)nc(N)c1C#N	225892728	ZXBVHQPBJAIXGJ-VIFPVBQESA-N	264.398	3.164	30	40	CGEB	
CCO[C@@H](C)c1ncc(/C(O)=N/CC(F)(F)F)s1	330911807	HRHADQYYNWTWND-LURJTMIESA-N	282.287	3.108	30	40	CGEB	
CC1=CC[C@H](C(C)(C)NC(=O)c2ccccc2)C/C1=N\O	13139313	MOJSZOCWUQBJQM-PTJLRZKYSA-N	286.375	3.382	30	40	CGEB	
CC1(C)CC(/N=C/c2ccccc2O)CC(C)(C)N1	135682	NNIAULIOWBELLZ-GZTJUZNOSA-N	260.381	3.120	30	40	CGEB	
N#Cc1cccc(C(=O)NCc2ccc(-c3ccco3)o2)c1	575609299	SIRMCLCROHYMOH-UHFFFAOYSA-N	292.294	3.341	30	40	CGEB	
CCCCCCC/C(C)=N/Nc1nc(C)cc(=O)[nH]1	102990101	FCFZQLQYWVBEMB-GZTJUZNOSA-N	264.373	3.227	30	40	CGEB	
N#CC1=NN(c2ccccc2)[C@@H](c2ccccc2)CC1=O	39445	FDBPSNJKZNDKHA-MRXNPFEDSA-N	275.311	3.087	30	40	CGEB	
N#C[C@@H](C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1	107331876	OPHDHGKWNITORT-RVMXOQNASA-N	279.343	3.175	30	40	CGEB	
N#CCN(Cc1ncc(-c2ccc(Cl)cc2)o1)C1CC1	58357564	IDFHFUISSGYECA-UHFFFAOYSA-N	287.750	3.483	30	40	CGEB	
C[C@H](Cc1ccccc1)N[C@@H](C#N)c1ccccc1	26892701	NFHVTCJKAHYEQN-PBHICJAKSA-N	250.345	3.472	30	40	CGEB	in-man
O=C1CCC/C1=C/Nc1ccc(Br)cc1	409178760	NCUOBSXDLOWQGT-HJWRWDBZSA-N	266.138	3.498	30	40	CGEB	
COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC#N)cc1	5142054	DPDYBDMSQBLPHS-UHFFFAOYSA-N	284.271	3.173	30	40	CGEB	
N#CCc1ccc(NC(=O)CCc2ccsc2)cc1	15030333	ZZFJGPXJAPHWSZ-UHFFFAOYSA-N	270.357	3.385	30	40	CGEB	
C=CCn1c(SCCCC)nc2ccccc2c1=O	26947398	YUFJHPMZRXWJQR-UHFFFAOYSA-N	274.389	3.475	30	40	CGEB	
C=CCN[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1	18937227	SBQIVAOCCPQOGA-QGZVFWFLSA-N	280.371	3.450	30	40	CGEB	
N#C[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	36458123	OYNUPIUEKUPWOE-MRXNPFEDSA-N	280.327	3.048	30	40	CGEB	
COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1	225960491	WXHHHZGIXWLONN-QGZVFWFLSA-N	280.327	3.115	30	40	CGEB	
Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1	19096820	AKMXNHAHJTXTEG-UHFFFAOYSA-N	251.333	3.324	30	40	CGEB	
Cc1sc(NC(=O)Cc2ccccc2)c(C#N)c1C	5533469	YYXCGMSSMYLPKS-UHFFFAOYSA-N	270.357	3.418	30	40	CGEB	
Oc1cc(/C=N/c2cccc(Cl)c2)nc(=S)[nH]1	16932461	KFXKOAKLGVQBIB-AWNIVKPZSA-N	265.725	3.249	30	40	CGEB	
N#Cc1cc([C@H](O)c2cc(F)cc(F)c2)ccc1F	204770855	NANZQXOSXCEWIU-AWEZNQCLSA-N	263.218	3.057	30	40	CGEB	
COC(=O)/C(O)=C/C(=O)c1ccc(-c2ccccc2)cc1	3888523	VULNTHPYAUMXGC-WJDWOHSUSA-N	282.295	3.151	30	40	CGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C(C)C)CC1=O	5235734	LLNOHKTWSSHXAQ-CYBMUJFWSA-N	283.375	3.119	30	40	CGEB	
COc1ccccc1[C@@]1(CCC#N)CCCCC1=O	1724377	ZRLJEKRKBSPTAS-INIZCTEOSA-N	257.333	3.380	30	40	CGEB	
Cc1noc(NC(=O)c2cccc(Cl)c2Cl)c1C#N	1389809	RCNSBELOWAMEQJ-UHFFFAOYSA-N	296.113	3.414	30	40	CGEB	
C=CCN(C(=O)c1cc(=O)c2ccccc2[nH]1)C1CCCC1	57262949	VAYNSPUYPJHFIX-UHFFFAOYSA-N	296.370	3.099	30	40	CGEB	
CN(C)c1ccc(/C=C\C=N\N=C/c2ccco2)cc1	8627671	LPIGHWAGOXVJPG-VEFPXONMSA-N	267.332	3.464	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(O)c1	100344916	MRXGMFIUMCXPNH-MHWRWJLKSA-N	286.287	3.450	30	40	CGEB	
C/C(=N\NC(=S)Nc1ccccc1)c1ccccc1O	12362598	NZKIXDJRXKVNOA-GZTJUZNOSA-N	285.372	3.103	30	40	CGEB	
C[C@@H](CC#N)n1nc2c(c1C(F)(F)F)CCCC2	12395614	AYSPXLZWTUNSRM-QMMMGPOBSA-N	257.259	3.255	30	40	CGEB	
Cc1cc(C)c(C#N)c(SCc2nccn2C(F)F)n1	9218704	YQWWWBYWTYQJJH-UHFFFAOYSA-N	294.330	3.454	30	40	CGEB	
N/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cccnc1	5263416	ZXHWIMDICYAGFH-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
COc1cccc(C(=O)/C=C/c2cccc(C#N)c2)c1	14176024	IMCDWPMGXPGTPU-CMDGGOBGSA-N	263.296	3.463	30	40	CGEB	
CC(C)n1c([C@@H]2CCCN(CC#N)C2)nc2ccccc21	71907424	ULKYHXLMLFCQBY-CQSZACIVSA-N	282.391	3.320	30	40	CGEB	
N#Cc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)nc1	69557932	IDEYGVYHJVGTLR-CQSZACIVSA-N	293.326	3.023	30	40	CGEB	
C=CCNC(=O)COc1ccc(C(C)(C)CC)cc1	8905619	GWIVVBRYOJPUAY-UHFFFAOYSA-N	261.365	3.055	30	40	CGEB	
COc1cc(F)c(NCc2cc(C#N)cs2)cc1OC	95978155	LITXWRCJLWYQJA-UHFFFAOYSA-N	292.335	3.388	30	40	CGEB	
C=C(C)[C@H]1CC[C@](C)(O)[C@@H](NCc2ccccc2)C1	72266167	MVTOQJOOEKBQMJ-ULQDDVLXSA-N	259.393	3.272	30	40	CGEB	
C=CCOCCCC(=O)N1CCc2cc(F)ccc2[C@H]1C	80401107	RVJVDCKXBPWCNA-CYBMUJFWSA-N	291.366	3.254	30	40	CGEB	
CC(C)(C#N)CCCS(=O)(=O)CC1CCCCC1	83025787	ZHWFEFJQVRJYIR-UHFFFAOYSA-N	271.426	3.311	30	40	CGEB	
O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	13406363	YLVNYJXXPXCCHE-KHPPLWFESA-N	268.272	3.403	30	40	CGEB	
O=C(O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1	16401105	XGBLQZWIQKMZAJ-MDZDMXLPSA-N	285.274	3.332	30	40	CGEB	
O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)/C1=N\O	16952969	PZEYEOLHHUUHQH-OTZFSBHDSA-N	263.296	3.267	30	40	CGEB	
C=C1C[C@H](CCCCCC[C@H]2CC(=C)C(=O)O2)OC1=O	1740920	DPTGZWIAMCIVOZ-KBPBESRZSA-N	278.348	3.070	30	40	CGEB	
C=CCNC(=O)[C@H](C)Nc1ccc(C(C)(C)C)cc1	20313619	RZDOHDQXDQSMBE-LBPRGKRZSA-N	260.381	3.087	30	40	CGEB	
COCCOc1ccc(-c2ccc(C#N)cc2)cc1	32842583	KAFCJMNPFYAAGY-UHFFFAOYSA-N	253.301	3.250	30	40	CGEB	
CCOC(=O)[C@](C#N)(Cc1ccccc1)c1ccccc1	1695539	UDIKPPVESRAWRB-SFHVURJKSA-N	279.339	3.254	30	40	CGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCO1	45603423	QACYQXDOGLDVQW-LLVKDONJSA-N	285.796	3.095	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(NCc2ccccc2)s1	3490861	VXYDPSZORABFTG-VIFPVBQESA-N	276.390	3.154	30	40	CGEB	
O=c1[nH]c2ccc(/N=C\c3ccc(Cl)cc3)cc2[nH]1	105513637	JCGAABZBDKMKJR-PXNMLYILSA-N	271.707	3.260	30	40	CGEB	
CC/N=C(/S)N/N=C(\C)c1ccc2ccccc2c1	13686863	ZLUFDXOOLVYUBO-GZTJUZNOSA-N	271.389	3.459	30	40	CGEB	
C#CC[C@@H](OC(=O)c1ccc(N(C)CC)cc1)C1CC1	95456285	PTTVVIUFHUPFGN-MRXNPFEDSA-N	271.360	3.101	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)nc1	69557930	IDEYGVYHJVGTLR-AWEZNQCLSA-N	293.326	3.023	30	40	CGEB	
N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N	85016854	RXCXPLAPQUUAND-UHFFFAOYSA-N	254.076	3.102	30	40	CGEB	in-vitro
Cc1ccc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)cc1	223750593	TVSXZISFPXOIRO-UHFFFAOYSA-N	287.269	3.042	30	40	CGEB	
O=C1/C(=N\O)c2c(Cl)cccc2N1Cc1ccccc1	46085019	UFAKCCJVNMTTKA-VKAVYKQESA-N	286.718	3.065	30	40	CGEB	
Cc1ccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)cc1	97987483	NVWKHOARUPESGL-MHWRWJLKSA-N	288.306	3.211	30	40	CGEB	
Cc1ccc(-c2nnc(S)n2N=Cc2ccc(C)o2)cc1	253616992	NWRCGGPGEWHCSF-UHFFFAOYSA-N	298.371	3.326	30	40	CGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1ccccc1F	36806311	VLCMLWPTXNOEFD-IAQYHMDHSA-N	294.395	3.361	30	40	CGEB	
C=CCSCC(=O)Nc1ccc(-c2csnn2)cc1	48968030	YHHJDIOHVAHGPV-UHFFFAOYSA-N	291.401	3.063	30	40	CGEB	
Cc1cc(/C=N/c2cccc(C(=O)O)c2)cc(C)c1O	8301178	YGRUDKJNTABDNA-RQZCQDPDSA-N	269.300	3.458	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc3nccnc3c2)c1	494073	BWMAPTFUUKKOLV-VCHYOVAHSA-N	278.271	3.289	30	40	CGEB	
CCOc1ccc(/N=C(\C)CC)c([C@@H]2COC(=O)C2=N)c1	4649560	REBNIRGKGFXDMB-LBJUMVJXSA-N	288.347	3.248	30	40	CGEB	
CO/N=C(\C)c1sc(-c2ccc(O)cc2)nc1C	17696918	GEIJWZVJCZGTHX-OQLLNIDSSA-N	262.334	3.195	30	40	CGEB	
C#CCCCCC(=O)Nc1ccnc(C)c1Cl	97083431	SMNVAHNXQUNVJA-UHFFFAOYSA-N	250.729	3.176	30	40	CGEB	
C=CCCC(=O)Nc1cc(C(C)=O)ccc1Cl	89292078	JKXGDXROOKEALF-UHFFFAOYSA-N	251.713	3.447	30	40	CGEB	
COc1ccc(N/C=C/C(=O)C(C)(C)C)c(OC)c1	409103491	BVDXJXBLRMYISA-CMDGGOBGSA-N	263.337	3.245	30	40	CGEB	
C#CC[C@@H](OC(=O)c1cccc([S@@](C)=O)c1)C(C)(C)C	195571993	YKJWXRMAAWMPAM-JLTOFOAXSA-N	292.400	3.019	30	40	CGEB	
N#CCCN(Cc1cccc2[nH]ccc12)CC1CC1	93091596	REOLHIFGPPPUHI-UHFFFAOYSA-N	253.349	3.294	30	40	CGEB	
C[C@@H]1C[C@]2(c3ccccc3)O[C@@H]2CN1C(=O)OC(C)(C)C	242548458	LMBWIHZYLUOZSK-SUYBPPKGSA-N	289.375	3.310	30	40	CGEB	
O=C(O)/C=C\C(=O)c1ccc(-c2ccccc2)cc1	95727001	KFQGOLUWWNZVAS-KHPPLWFESA-N	252.269	3.177	30	40	CGEB	
CC(C)c1nnc(COc2cccc(Cl)c2C#N)o1	96430324	NBWORKQTARRRDG-UHFFFAOYSA-N	277.711	3.297	30	40	CGEB	
C=C[C@H](OC(C)=O)c1ccc(OC(=O)C(C)C)c(OC)c1	5715394	AZEASYGWRLHADI-ZDUSSCGKSA-N	292.331	3.047	30	40	CGEB	biogenic,in-vitro
N#Cc1sc(=S)n(-c2ccc(Cl)cc2)c1N	13547298	VZUNYDXPQMPCKV-UHFFFAOYSA-N	267.766	3.376	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccccc2)c(O)c1	17381066	GUNGQVJAKLIYDG-YFHOEESVSA-N	254.285	3.297	30	40	CGEB	
CCOc1ccc(/N=C/c2ccc(O)cc2)c(O)c1	18068164	ICJRXGTWAJBJEL-MHWRWJLKSA-N	257.289	3.247	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)CCO3)c1	22530853	VQNILFCPHNLGSP-VQHVLOKHSA-N	289.334	3.255	30	40	CGEB	
CCCC/C=N/CCOC(=O)c1cccc(OC)c1OC	31373674	WRJLXJXVMVKRBC-LICLKQGHSA-N	293.363	3.122	30	40	CGEB	
N#Cc1ccc(O)c(NC(=O)[C@@H]2CSc3ccccc32)c1	96450062	YCPWIADMCGPFAA-GFCCVEGCSA-N	296.351	3.092	30	40	CGEB	
ClC1=C/C(=N/Br)C=C/C1=N/Br	104224479	SVLAFNKYGUOHNS-UTCXXODYSA-N	298.365	3.181	30	40	CGEB	
CCOc1cccc(/C=N/c2ccc(C(=O)OC)cc2)c1O	44836001	GAZSJRZKVPAGQR-WOJGMQOQSA-N	299.326	3.328	30	40	CGEB	
CN1C(=O)N[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O	2481366	OCKCRXSQBDUDIT-OAHLLOKOSA-N	284.359	3.026	30	40	CGEB	
CCCCC[C@H]1/C(=N/OC(C)=O)CC[C@H]1CC(=O)OC	12653236	UOKKDVAEKABFRY-UCYUTRIASA-N	283.368	3.075	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1cccc(OCc2ccc(F)cc2)c1	25077747	JVMOZOKUZNWSHD-LBPRGKRZSA-N	299.301	3.474	30	40	CGEB	
Cc1ccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)c1	39972094	YWMDVXWYLXFXBY-RHSMWYFYSA-N	287.407	3.158	30	40	CGEB	
CCn1c(/C(=N\O)C(=O)c2ccccc2)nc2ccccc21	4677212	FEJAOEFDIKWVQT-CYVLTUHYSA-N	293.326	3.117	30	40	CGEB	
N/C(=N\c1ccccc1)SCC(=O)c1ccccc1	68583910	HIXJYZFXQGIMGA-UHFFFAOYSA-N	270.357	3.249	30	40	CGEB	
C/C(=C\CO[C@H]1CCCCO1)CC[C@H]1OC1(C)C	38212441	FMBZWMIOKDYASM-NEKXEHSPSA-N	254.370	3.434	30	40	CGEB	
CCCCCN1C(=O)/C(=N\O)c2cc(C)cc(C)c21	46084945	PFZJIKWGELYWQK-SSZFMOIBSA-N	260.337	3.019	30	40	CGEB	
C=C(C)C(=O)OCCC(F)(C(F)(F)F)C(F)(F)F	166202379	YLOTWTFJBKESQM-UHFFFAOYSA-N	282.155	3.329	30	40	CGEB	
C=CCCC(=O)NC[C@@H]1SCCc2ccccc21	79018643	AVTKXUYKGVGINF-AWEZNQCLSA-N	261.390	3.099	30	40	CGEB	
COc1ccc(/C=N/c2ccc(C#N)cc2)cc1OC	65433	DHVVOXDRQCGXKH-WOJGMQOQSA-N	266.300	3.326	30	40	CGEB	
N#Cc1cc(N)ccc1Sc1nc2ccccc2o1	41021727	RTMARRHSYAJAGL-UHFFFAOYSA-N	267.313	3.433	30	40	CGEB	
O=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccccc1	104215837	YLKCNYLVHRMNQW-CMDGGOBGSA-N	267.284	3.224	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccoc2C)c(C)c1	103504739	NMQBWMTZKSISKF-AWEZNQCLSA-N	296.326	3.166	30	40	CGEB	
COc1ccc([C@@H](C)N(C)C[C@@H](C#N)CCC#N)cc1	105760722	QLSIXTNXNOISIE-ZIAGYGMSSA-N	271.364	3.132	30	40	CGEB	
CC(C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21	1403318	JSAJIROAWKWGOB-VLGSPTGOSA-N	280.327	3.494	30	40	CGEB	
COc1ccc(-c2ccc(CNCC#N)o2)cc1Cl	22107429	MMSYSKJIKKWBCA-UHFFFAOYSA-N	276.723	3.222	30	40	CGEB	
CC(C)Oc1nnc(SCCCCC#N)s1	95417529	PYPOPNAWQVTHDX-UHFFFAOYSA-N	257.384	3.111	30	40	CGEB	
CC/N=C(/S)NN=C1c2ccccc2-c2ccccc21	13684837	MDZZWZVMJUEZSE-UHFFFAOYSA-N	281.384	3.315	30	40	CGEB	
C/C(=N\Nc1ncnc2ccccc12)c1ccccc1	4536773	CVXAOQDXERVIGX-XDHOZWIPSA-N	262.316	3.466	30	40	CGEB	
CN1CCS/C1=N\c1cccc(C(F)(F)F)c1	6559477	BNOORIUZAZNKBD-GDNBJRDFSA-N	260.284	3.372	30	40	CGEB	
O=[N+]([O-])c1cccc(/C(=N/O)N2CCCc3ccccc32)c1	5673183	ZRXDJAPYGMXDPU-MSUUIHNZSA-N	297.314	3.183	30	40	CGEB	
N/C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\O	4334578	UFYSBKCOGRNGQA-UHFFFAOYSA-N	286.175	3.013	30	40	CGEB	
C(=N\c1cccnc1)\c1ccc(N2CCCC2)cc1	408859950	WADWJCURGVFFPU-PDGQHHTCSA-N	251.333	3.432	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)c1	43982029	PKIAHRYNNYLOFK-TZMCWYRMSA-N	256.349	3.368	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Oc1cccc(C)c1	225879945	FJRCBSGEYPYSFU-UHFFFAOYSA-N	253.305	3.229	30	40	CGEB	
C=CCN(CC1CC1)C(=O)c1cccnc1C(F)(F)F	195579178	FPVWGNHGWSXENE-UHFFFAOYSA-N	284.281	3.139	30	40	CGEB	
C#C[C@]1(O)CCCC2=CC3(CC[C@@]21C)SCCS3	17251305	FKQNKVYSCWYQNO-KBPBESRZSA-N	280.458	3.437	30	40	CGEB	
COc1ccccc1C(=O)Nc1ccc(Cl)c(C#N)c1	32859876	VQVKTLVXRFXAOY-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
N#Cc1ccc(CNCc2cc(F)cc(F)c2)cc1	40513723	WHFSHZWGSLKAGJ-UHFFFAOYSA-N	258.271	3.126	30	40	CGEB	
COc1cccc(-c2cc(C#N)c(NC(=O)C(C)C)o2)c1	144037	CMZMMOZQSSTGKI-UHFFFAOYSA-N	284.315	3.421	30	40	CGEB	
CC(=O)OC1=C(CC(C)(C)C)C(=O)c2ccccc2C1=O	1674768	BWXAYMFCRNQSTJ-UHFFFAOYSA-N	286.327	3.319	30	40	CGEB	
Cc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)cc1	6840763	ZNQKMFVUCWOKSG-CYVLTUHYSA-N	278.311	3.361	30	40	CGEB	
N#Cc1c(CN2CCOc3ccccc32)cn2ccccc12	84582899	NRZMNBWXYSNECB-UHFFFAOYSA-N	289.338	3.210	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Nc1ccc(Br)cc1	100964753	OVMNLGGIWJXUBZ-NZELQZJGSA-N	295.180	3.490	30	40	CGEB	
Cc1cccc(SCC(=O)N[C@](C)(C#N)C(C)C)c1	49373197	PVSDUXHXUXMBAM-OAHLLOKOSA-N	276.405	3.142	30	40	CGEB	
Cn1cc(C(=O)/C=C/c2nc(-c3ccccc3)cs2)cn1	71794699	JXQXLDJJDIFICT-BQYQJAHWSA-N	295.367	3.440	30	40	CGEB	
N#Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1	18105387	PDJMFWPAQUGJPF-UHFFFAOYSA-N	284.746	3.184	30	40	CGEB	
Cc1ccc(C(=O)Nc2ccc(OCC#N)cc2)cc1C	18829984	VDBDGMRLJKIFPB-UHFFFAOYSA-N	280.327	3.458	30	40	CGEB	
CC(C)N/C(=N\C1CC1)NCc1cc2ccccc2o1	72283265	RGWPTXCIZNHBRL-UHFFFAOYSA-N	271.364	3.039	30	40	CGEB	
C=CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1	408751258	YLPRKJULXFGAPC-YVLHZVERSA-N	298.302	3.001	30	40	CGEB	
C=CCOC/C=C\CCOCC/C=C/COCC=C	33794103	YCKOBIUWHRQXFT-CGXWXWIYSA-N	266.381	3.301	30	40	CGEB	
Cc1cccc(/N=C\c2ccc(N3CCOCC3)o2)c1	409020204	MQMRSEYEBXWANN-ATVHPVEESA-N	270.332	3.175	30	40	CGEB	
CCc1cccc2c1NC(=O)/C2=N\Nc1ccccc1	223731844	QXEKEGXGTAGXCA-UHFFFAOYSA-N	265.316	3.017	30	40	CGEB	
CCCc1c(N)cc(C#N)n1CCOc1ccc(F)cc1	225863096	UJNUMMWCRVRLEL-UHFFFAOYSA-N	287.338	3.113	30	40	CGEB	
N#CCc1ccc(NC(=S)NCCCc2ccco2)cc1	225804713	QAMOPELBCSCZLR-UHFFFAOYSA-N	299.399	3.265	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCC(C)C)cc1	225276304	MCWQJDXGDYRWMC-UHFFFAOYSA-N	264.394	3.194	30	40	CGEB	
C=CC[C@@H](C)NC(=O)CCc1c[nH]c2ccccc12	89895312	HBMKLKQNHOIHDW-GFCCVEGCSA-N	256.349	3.181	30	40	CGEB	
Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]	5747241	UOGIULZKXNFVPJ-UHFFFAOYSA-N	281.271	3.027	30	40	CGEB	
Fc1nc(F)c(F)c(N/N=C2/CCc3ccccc32)c1F	103390320	CJTHALUCIIFLDV-UKWGHVSLSA-N	295.239	3.400	30	40	CGEB	
C#Cc1cccc(NCc2nc(-c3cccs3)no2)c1	23901997	BHYHFUNKSVIDIE-UHFFFAOYSA-N	281.340	3.392	30	40	CGEB	
CC[C@]1(c2ccccc2)O[C@H]1C(=O)OCCC(C)C	1734127	MBNXRLPMYDAYFQ-GOEBONIOSA-N	262.349	3.280	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1OC	12927421	KAMGTLAENWAMBY-SOFGYWHQSA-N	293.322	3.472	30	40	CGEB	
C[C@H](Oc1cccc(C#N)c1)C(=O)NCCC1=CCCCC1	6401410	DTOPXSFCZKGVOE-AWEZNQCLSA-N	298.386	3.332	30	40	CGEB	
N/C(=N/c1ccccc1)SCc1ccc([N+](=O)[O-])cc1	4660236	BLVWWNHOGNKHCN-UHFFFAOYSA-N	287.344	3.474	30	40	CGEB	
CC[C@@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@@H]12	4654084	SZYRLEUXZRXBLL-RYUDHWBXSA-N	275.392	3.093	30	40	CGEB	
COc1cc(C=O)ccc1Oc1ccc(C#N)c(C#N)c1	15079644	VJMLEJMWXLPTSA-UHFFFAOYSA-N	278.267	3.043	30	40	CGEB	
Cc1c(C(=O)/C=C/c2ncc[nH]2)oc2ccccc12	71888702	CMSPZRSXHGZZOV-VOTSOKGWSA-N	252.273	3.360	30	40	CGEB	
C=C(C)Cc1c(C)nc(SCCCCC)[nH]c1=O	8767767	SIAFYWZXKSFPHY-UHFFFAOYSA-N	266.410	3.479	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccccc2OC)c1C	408976534	RKFTVYZBJYAMJE-MHWRWJLKSA-N	257.337	3.279	30	40	CGEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1	35042105	LRHFKUWRZXFEKH-JLHYYAGUSA-N	289.356	3.308	30	40	CGEB	
CC1(C)C[C@H]1c1nnc(COc2ccc(C#N)cc2)o1	521393821	SGOMKCJBLOIKSL-LBPRGKRZSA-N	269.304	3.034	30	40	CGEB	
C[C@H](CNc1oc(C(C)(C)C)nc1C#N)N1CCCCC1	72238470	POJOMIHOWHRGAT-GFCCVEGCSA-N	290.411	3.130	30	40	CGEB	
N#Cc1cccnc1N1CCC[C@H]1c1ccsc1	48249812	FGUIVRQXNFRZLV-ZDUSSCGKSA-N	255.346	3.356	30	40	CGEB	
CC1(C)OB(c2ccnc(Oc3ccccc3)c2)OC1(C)C	198023578	WXMZYXKDKIMSTR-UHFFFAOYSA-N	297.163	3.173	30	40	CGEB	
N#Cc1cccc(OCC(F)(F)[C@@H](F)C(F)(F)F)c1	1083811729	JGZZBLCTQRPVSV-SECBINFHSA-N	283.171	3.473	30	40	CGEB	
O=C(/C=C\Nc1cc(F)cc(F)c1)C(F)(F)F	96171871	UYWGFKWBZWLHGD-UPHRSURJSA-N	251.154	3.022	30	40	CGEB	
Cc1ccc(O)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1	6044211	MEQBAJOJCOMFCS-GZTJUZNOSA-N	299.330	3.140	30	40	CGEB	
COc1ccccc1NC(=O)/C(=C/c1ccccc1)C(C)=O	5722103	PJRWHZLENITDDI-NTCAYCPXSA-N	295.338	3.306	30	40	CGEB	
CC(=O)Nc1ccccc1OCc1ccccc1C#N	5111887	DZGYFSJFSPFWHL-UHFFFAOYSA-N	266.300	3.096	30	40	CGEB	
Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1	66845	QYMPACHMHMQLTD-ALKJHRAUSA-N	283.379	3.140	30	40	CGEB	
N#Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	46419	PXTYNMCRDQULNT-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
C[C@@]1([C@H]2c3ccccc3C[C@@H]2O[C@@H]2CCCCO2)CO1	4972424	HSEMRVBPQLWFAX-YVSFHVDLSA-N	274.360	3.027	30	40	CGEB	
C=CCNC(=O)COc1ccc(Oc2ccccc2)cc1	3414595	YHLBSJXTOKNKAR-UHFFFAOYSA-N	283.327	3.160	30	40	CGEB	
COC(=O)c1occc1/C=C/C(=O)c1ccc(F)c(F)c1	12907608	OADCSZYHYRIJIU-HWKANZROSA-N	292.237	3.241	30	40	CGEB	
COc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1OC	6586378	RRWJVYIHBKBYIJ-MDDWGPDPSA-N	276.380	3.301	30	40	CGEB	
COC1=C(C(C)(C)C(C)C)C(=O)C(=O)c2ccccc21	68601953	BIZFDHNFKZKIPO-UHFFFAOYSA-N	272.344	3.492	30	40	CGEB	
Cn1c(C(=O)/C=C/c2ccc(C#N)cc2)nc2ccccc21	7132122	SKTKWZNHEXMESK-ZHACJKMWSA-N	287.322	3.341	30	40	CGEB	
N#CC1(NC(=O)C2CCC(c3ccccc3)CC2)CC1	80304474	LZBIAULFJKVHQV-UHFFFAOYSA-N	268.360	3.133	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)OCCCO2	71824628	OUJDFHFOLFVZBS-LBPRGKRZSA-N	295.342	3.288	30	40	CGEB	
C=CCN(CC1CCCCC1)C(=O)NCc1cccnc1	69860331	CFDKALIFLOWJFN-UHFFFAOYSA-N	287.407	3.360	30	40	CGEB	
N#Cc1c(-c2cccnc2)c(-c2ccccc2)c[nH]c1=N	408977056	CPHPESIFCXUHQM-UHFFFAOYSA-N	272.311	3.095	30	40	CGEB	
CCCCCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	256166038	YLHCJWZWKGVBOS-BYNSBNAKSA-N	275.392	3.154	30	40	CGEB	
C=CCNC(=O)Nc1cc(F)cc(F)c1Br	225511452	WQFOTGBYGSTSBV-UHFFFAOYSA-N	291.095	3.035	30	40	CGEB	
C=CCOc1ccc(C(=O)N(C)CC2CCC2)cc1	83859103	CYQCVSCGUZXCHA-UHFFFAOYSA-N	259.349	3.124	30	40	CGEB	
C[C@@H](/C=[N+](\[O-])Cc1ccccc1)OCc1ccccc1	4292824	QFUDRHWJVNDOTF-BRYHAGSVSA-N	269.344	3.373	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N\N1CCCCCC1	17354155	DVTGPCIZUKQCJW-GDNBJRDFSA-N	252.745	3.256	30	40	CGEB	
CN1C/C(=C\c2ccccc2)C(=O)[C@@H](c2ccccc2)C1	5599942	KXONGVIYLOZZQT-XCMFGDQWSA-N	277.367	3.368	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1	24986645	BHWZRBQFNBKEAV-QWHCGFSZSA-N	296.292	3.409	30	40	CGEB	
CC(C)Oc1ccc(C(=O)NCC#Cc2ccccc2)cc1	25071714	OUFAFLRBGCEIHM-UHFFFAOYSA-N	293.366	3.255	30	40	CGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccco1	12536901	KVKFZSIOKDQCGR-UHFFFAOYSA-N	288.306	3.327	30	40	CGEB	
CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1	8653284	ADIABJRCZSTLTI-LFIBNONCSA-N	295.294	3.450	30	40	CGEB	
N#Cc1cc(N)ccc1NCCc1c[nH]c2ccc(F)cc12	20135059	WFBKVYYDTLOALX-UHFFFAOYSA-N	294.333	3.415	30	40	CGEB	
CCO/C(C)=N\Nc1cc(Cl)ccc1[N+](=O)[O-]	100988571	GEDWFNHPHHMWHI-GHXNOFRVSA-N	257.677	3.030	30	40	CGEB	
CC(=O)NCc1ccc(C(=O)/C=C/c2ccccc2)s1	9254442	ZEKFPUMUKGLQPZ-VQHVLOKHSA-N	285.368	3.280	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1	14176163	FHLWZSZRNIGUQT-GQCTYLIASA-N	277.279	3.183	30	40	CGEB	
CC(=O)Oc1ccc(Cc2ccccc2)cc1C#N	30714744	MJBIWKOWHZAHCD-UHFFFAOYSA-N	251.285	3.074	30	40	CGEB	
CCCCCCCCC(=O)c1c(OC)oc(C=O)cc1=O	1762436	YTVPBUCDNKECDB-UHFFFAOYSA-N	294.347	3.394	30	40	CGEB	biogenic
C=CCc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)ccc1OC	14399600	NEDGIJPQYZVVLG-ZENOOKHLSA-N	285.387	3.342	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2[nH]ccc2c1	620310526	PGQPHEOBULVSSS-GASCZTMLSA-N	266.344	3.491	30	40	CGEB	
CCN(CC)Cc1ccc(CNc2ncccc2C#N)cc1	40004981	GNGMNMLNJBQWPU-UHFFFAOYSA-N	294.402	3.407	30	40	CGEB	
N#C[C@H](C(=O)c1ccccc1)c1nc2ccccc2[nH]1	1011264	IUPFMCRMTGTDAT-GFCCVEGCSA-N	261.284	3.053	30	40	CGEB	
O=C1CSC(=S)N1/N=C/c1cccc2ccccc12	1711083	FPDYMWRWGSLXLR-OVCLIPMQSA-N	286.381	3.034	30	40	CGEB	
C=CCn1c(CNc2cccc(Cl)c2)n[nH]c1=S	8048455	QCFWNENODUEBCF-UHFFFAOYSA-N	280.784	3.392	30	40	CGEB	
N#Cc1cccnc1NC[C@@H]1CCN(c2ccc(F)cc2)C1	57151324	UNWHYXAPZLVIGG-ZDUSSCGKSA-N	296.349	3.031	30	40	CGEB	
C(=N/Cc1ccccc1)\c1ccc(N2CCCC2)o1	59138638	PEAIRKPKZFOAOG-GHRIWEEISA-N	254.333	3.499	30	40	CGEB	
O/C(=N\c1nc(C(F)(F)F)n[nH]1)c1cc2ccccc2o1	36714153	LRKKQUXRFCRODX-UHFFFAOYSA-N	296.208	3.206	30	40	CGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1C	4600186	ONPRLIDWVASIEI-UHFFFAOYSA-N	294.354	3.163	30	40	CGEB	
COc1ccccc1/C=N/Nc1nc2ccccc2[nH]1	4864250	XWWCJTZGNJLCFB-MHWRWJLKSA-N	266.304	3.018	30	40	CGEB	
Cc1ccc2cccc(C(=O)NC3(C#N)CCCC3)c2n1	96420787	MLEKUSYGXDMGCV-UHFFFAOYSA-N	279.343	3.109	30	40	CGEB	
C=CCSc1nnc(NC(=O)c2cccc(F)c2)s1	7594425	SLIIYCHCKXBYQH-UHFFFAOYSA-N	295.364	3.208	30	40	CGEB	
O=C1Nc2cc(Cl)ccc2N/C1=C/C(=O)c1ccccc1	17971300	MJEQZGUYSNGRPW-NTEUORMPSA-N	298.729	3.471	30	40	CGEB	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cccc2ccnn12	72164089	JQSWOWCWWNWUEC-ZIAGYGMSSA-N	281.359	3.070	30	40	CGEB	
Cc1ccc2[nH]c3c(c2c1)CN(c1ccc(C#N)cn1)CC3	26728153	DLQOYXWPBLTXKV-UHFFFAOYSA-N	288.354	3.306	30	40	CGEB	
CCCN(CCC)c1nn(-c2cc(C)cc(C)c2)nc1C#N	256047085	KGNYGCONFOVTJM-UHFFFAOYSA-N	297.406	3.382	30	40	CGEB	
C/C(=N/N=C(\C)c1ccc(N)cc1)c1ccc(N)cc1	17424560	WCTYTFXVBQIUHH-UHWBUFEVSA-N	266.348	3.084	30	40	CGEB	
O=C1c2ccccc2CC[C@]12O[C@@H]2c1ccc(F)cc1	163818	AOJSZYRQBJDUAE-SJORKVTESA-N	268.287	3.465	30	40	CGEB	
O=[N+]([O-])C(=C\Nc1ccccc1O)/C=N/c1ccccc1O	100700295	NZPHMFNIALMFGE-MMWOBTGRSA-N	299.286	3.030	30	40	CGEB	
CC(=O)C[n+]1ccc(C)cc1Sc1ccccc1C	1579139	UPUIBXDHOLFTIB-UHFFFAOYSA-N	272.393	3.331	30	40	CGEB	
N#Cc1ccc(Sc2nnc(-c3cccs3)o2)nc1	25046382	NCVHVQRLBAFDSV-UHFFFAOYSA-N	286.341	3.216	30	40	CGEB	
C#CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1	10119019	NMVWSBHGMOSDDO-DEDYPNTBSA-N	298.773	3.476	30	40	CGEB	
Cc1cccc(C)c1NCC(=O)NC1(C#N)CCCCCC1	25616231	NRBTYYPFUWOQSY-UHFFFAOYSA-N	299.418	3.448	30	40	CGEB	
c1ccc2nc(NN=C3CCC4(CC3)OCCO4)ccc2c1	43913360	CLCZCNAEYBYZSC-UHFFFAOYSA-N	297.358	3.320	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1	5512211	CUTIUYUYNROMHV-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
Cc1ccc(CC(=O)Nc2ccc(OCC#N)cc2)cc1	14940881	XUDMVOSNAZATFX-UHFFFAOYSA-N	280.327	3.079	30	40	CGEB	
C[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1	8168755	OGLKBISLGPEOQW-ZDUSSCGKSA-N	264.328	3.092	30	40	CGEB	
N#Cc1cccc(N/N=C2/CCc3c(O)cccc32)c1	98054235	GUYGWGXHXYOPSF-CYVLTUHYSA-N	263.300	3.026	30	40	CGEB	
Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1F	409072475	SCZALWKUZXXJSG-LZYBPNLTSA-N	274.251	3.499	30	40	CGEB	
CCOC(=O)[C@@H](/N=C/c1ccccc1)c1ccccc1	38778327	LOPYPCFPVBVOPQ-HZGBGQKMSA-N	267.328	3.410	30	40	CGEB	in-vitro
CC(=O)O/N=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	85346704	XCXTVAXUYWHBFF-OVCLIPMQSA-N	288.259	3.060	30	40	CGEB	
CC[C@@H](C)Sc1nc(N)c(C#N)c(Cc2ccccc2)n1	223663894	BPRVMOXWIBTKEI-LLVKDONJSA-N	298.415	3.412	30	40	CGEB	
C=CCO[C@@H]1CO[C@]2(CCCN(Cc3cccs3)C2)C1	96048185	ZPDXWRGBFHNNDK-GOEBONIOSA-N	293.432	3.074	30	40	CGEB	
CCN(CC)[C@@H](CNc1ncccc1C#N)CC(C)C	58604566	RYDQMDCNQFJDOW-OAHLLOKOSA-N	274.412	3.122	30	40	CGEB	
Oc1ccccc1/C=N/Nc1nc2ccccc2nc1Cl	15225184	NRBIYWWTLSWZAK-RQZCQDPDSA-N	298.733	3.435	30	40	CGEB	
CC/C(C)=N/Nc1nnc2c(n1)[nH]c1ccc(C)cc12	6190943	HIINGOMDXSBMRQ-RQZCQDPDSA-N	268.324	3.012	30	40	CGEB	
N#C[C@@H](C(=O)c1ccccc1)c1nc2ccccc2[nH]1	1011265	IUPFMCRMTGTDAT-LBPRGKRZSA-N	261.284	3.053	30	40	CGEB	
O=C(O)/C=C\C(=N/Nc1ccccc1)c1ccccc1	104384729	NOPCMQGSHNOCKQ-MKOTVRJLSA-N	266.300	3.144	30	40	CGEB	
Cc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1	100818367	IMYVWONTZRQAIQ-RHEXVZGZSA-N	299.370	3.355	30	40	CGEB	
CC(C)OCc1ccc(CNc2ncccc2C#N)cc1	48366212	RNCQBQAEROLVJX-UHFFFAOYSA-N	281.359	3.490	30	40	CGEB	
CC(C)(C#N)CC[S@](=O)c1ccc(C(F)(F)F)cn1	123363928	CVCOXTPZTMGAOW-LJQANCHMSA-N	290.310	3.148	30	40	CGEB	
C#C[C@@](OC(=O)N(C)C)(c1ccccc1)c1ccc(F)cc1	1703069	COJLTDIHWHCUCX-GOSISDBHSA-N	297.329	3.401	30	40	CGEB	
CCC[C@@H](C#N)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3	58162694	RXEYJSKZPZHVCE-ZDUSSCGKSA-N	295.386	3.469	30	40	CGEB	
C=CCCC(=O)NC[C@@H](c1ccsc1)N(CC)CC	58266447	ALCVBHMXZSTFKI-AWEZNQCLSA-N	280.437	3.213	30	40	CGEB	
C=CCn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21	21787079	UVBPXSUVMFEAHK-HNNXBMFYSA-N	283.375	3.296	30	40	CGEB	
COc1ccc(/N=C/c2ccc(O)c(O)c2O)cc1Cl	3333778	USGSNRTZNIKFPJ-FRKPEAEDSA-N	293.706	3.216	30	40	CGEB	
N#Cc1cccc(CNc2ccc(-n3ccnc3)c(F)c2)c1	95428756	MBAGWUVLHYPYCF-UHFFFAOYSA-N	292.317	3.495	30	40	CGEB	
CC[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	6119144	KBENPGJWYVVCKQ-SECBINFHSA-N	274.389	3.483	30	40	CGEB	
N#Cc1cccc(NC(=O)CCc2ccccc2F)c1	8269819	DLPJOURWDJVQHB-UHFFFAOYSA-N	268.291	3.269	30	40	CGEB	
C[C@@H]1CN([C@@H](C#N)c2cccc(Cl)c2Cl)CCO1	41194376	AACRHGBJUGBSAK-SKDRFNHKSA-N	285.174	3.279	30	40	CGEB	
C#Cc1cccc(NC(=O)N(C)Cc2ccccc2)c1	40526902	RXYNAARYHQRXDB-UHFFFAOYSA-N	264.328	3.332	30	40	CGEB	
N#CCCCCN1CCO[C@H](c2ccccc2Cl)C1	69918524	KWWZDDYHSUPDHV-HNNXBMFYSA-N	278.783	3.407	30	40	CGEB	
COc1ccc(/C=N\c2ccccc2C(=O)O)cc1OC	16951638	FXVNLJYBLRLPGG-YVLHZVERSA-N	285.299	3.153	30	40	CGEB	
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]	7155121	GTNZEBKJUBZXHD-UHFFFAOYSA-N	293.278	3.366	30	40	CGEB	
CN(Cc1ccco1)Cc1cn2ccccc2c1C#N	58155826	MIWSJMHEIVMWHL-UHFFFAOYSA-N	265.316	3.036	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccnc1)C2	100261867	IKRUBPBKVSGHEF-BLLLJJGKSA-N	256.349	3.403	30	40	CGEB	
CC/C(=C\C(=O)c1ccncc1)Nc1ccccc1O	9553730	UQCABXHFAIPMNR-ACCUITESSA-N	268.316	3.376	30	40	CGEB	
N#Cc1ccc(/C=C/C2=Cc3ccccc3OC2)nc1	171148970	ZTOWZGQRXIDKBF-FNORWQNLSA-N	260.296	3.442	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1	225882647	YGXWHVBEXNVTMW-UHFFFAOYSA-N	259.284	3.283	30	40	CGEB	
C[C@]12CC[C@@H]3C4=CC(=O)CC[C@@H]4CC[C@@H]3[C@H]1CC[C@H]2O	263606154	QOESCSYPCASRDE-GOIFDTIGSA-N	274.404	3.489	30	40	CGEB	
CC(C)N(CCC#N)C(=O)c1ccc(-n2cccc2)cc1	69492678	HCSLOHZXDVBNKC-UHFFFAOYSA-N	281.359	3.242	30	40	CGEB	
C=C[C@@H](c1cc(OCc2ccccc2)no1)N(C)C	139060420	NMTKAGBTRNHHDC-ZDUSSCGKSA-N	258.321	3.042	30	40	CGEB	
Cc1ccc(/N=C/c2n[nH]nc2C(C)(C)C)c(C)c1	5641435	ZZXYGALEWISCAU-CXUHLZMHSA-N	256.353	3.470	30	40	CGEB	
COc1ccc(C(=O)/C=C\c2ccc(OCC#N)cc2)cc1	17222052	XIKUMSVXUDISJH-WCIBSUBMSA-N	293.322	3.494	30	40	CGEB	
O=C(CO/N=C/c1ccccc1)NCCC1=CCCCC1	5348752	QHFGIVCEPSNDFG-CPNJWEJPSA-N	286.375	3.044	30	40	CGEB	
Cc1csc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)n1	6585704	ZOBLFKJMWZWKKU-NVXWUHKLSA-N	295.411	3.438	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	570360	LEPCOUNXJCJVAN-SECBINFHSA-N	262.378	3.483	30	40	CGEB	
C[N+](C)(C)[C@@H](C(=O)Nc1ccccc1)c1ccccc1	6519635	SVBHTQMOQPVDLX-MRXNPFEDSA-O	269.368	3.073	30	40	CGEB	
N#Cc1c(F)cccc1NCCNc1cccc(F)c1C#N	58416632	DZQLFSSDZLTZDB-UHFFFAOYSA-N	298.296	3.232	30	40	CGEB	
CN(C)c1ccc(/C=C/C(=O)c2ccccc2C(=O)O)cc1	12249734	GLXSHICJKZJPRZ-FMIVXFBMSA-N	295.338	3.347	30	40	CGEB	
CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc21	408692383	LHSDMWOOJPRYPF-GZTJUZNOSA-N	280.331	3.208	30	40	CGEB	
CCOC(=O)c1ccc(OCc2ccccc2C#N)cc1	7005968	RTLQDDFJNGFMAI-UHFFFAOYSA-N	281.311	3.314	30	40	CGEB	
CCCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1	31104561	NQBRJRZIQTTWRM-CYBMUJFWSA-N	273.380	3.499	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1	19909706	DZTSWQVRQWXFCM-FMIVXFBMSA-N	296.322	3.047	30	40	CGEB	
COC(=O)c1sccc1/N=C(\C)c1ccncc1	5382301	ICGYQZWGCSUPEK-OQLLNIDSSA-N	260.318	3.070	30	40	CGEB	
C[C@H](Nc1ccc(C#N)cn1)c1cccc(-n2cccn2)c1	78953696	FIRRSMBVBGHCKA-ZDUSSCGKSA-N	289.342	3.312	30	40	CGEB	
c1ccc(C2(CN/C(=N\C3CC3)NC3CCCC3)CC2)cc1	72271946	ODRZVSLGEKKEIS-UHFFFAOYSA-N	297.446	3.358	30	40	CGEB	
N#CCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1	44846004	DJNWXAKABDQHIG-UHFFFAOYSA-N	262.618	3.211	30	40	CGEB	
CN(C)c1ccnc(Nc2ccc(F)cc2F)c1C#N	36382160	CBIQBOLGMLKCLB-UHFFFAOYSA-N	274.274	3.041	30	40	CGEB	
C=C(C)CNC(=S)Nc1cc(Cl)c(N)c(Cl)c1	6330291	YLYJBZZEFKXMMY-UHFFFAOYSA-N	290.219	3.438	30	40	CGEB	
Cc1ccc(OCCN(C)C(=O)c2ccc(C#N)cc2)cc1	9449413	DAIPRHHKKAIPTB-UHFFFAOYSA-N	294.354	3.018	30	40	CGEB	
CC[C@@H](C#N)NC(=O)CCc1ccc2ccccc2c1	69452658	IYUKHTWZNQOHGR-INIZCTEOSA-N	266.344	3.191	30	40	CGEB	
C=CCNC(=O)N(Cc1ccco1)Cc1cccs1	17698073	INKKWSVHXPCWHS-UHFFFAOYSA-N	276.361	3.239	30	40	CGEB	
C[C@@H](CCO)CNc1cc(C#N)ccc1C(F)(F)F	97096972	JHXBWVUDFMQXHW-VIFPVBQESA-N	272.270	3.007	30	40	CGEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)[C@@H]1C[C@@H]1c1ccco1	78665210	ORWIWLYVBGEXPG-QWHCGFSZSA-N	297.358	3.450	30	40	CGEB	
N#Cc1cc(Cl)c(Cl)nc1-c1cccnc1	96510649	NRRDLIQAJOZWCD-UHFFFAOYSA-N	250.088	3.322	30	40	CGEB	
CCO[C@H](C)OCC#Cc1ccc(F)c(Cl)c1	95632855	HQLLKXKMROJLHR-JTQLQIEISA-N	256.704	3.230	30	40	CGEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(F)ccc1OC	95633637	UHSYGPBLGUAAFN-BLLLJJGKSA-N	264.340	3.373	30	40	CGEB	
N#CC1(NC(=O)COc2ccccc2Cl)CCCCC1	7167982	WWWOFQMAIVRDMJ-UHFFFAOYSA-N	292.766	3.061	30	40	CGEB	
N#CCN(C(=O)[C@H]1C[C@@H]1c1ccco1)C1CCCCCC1	95418706	UJMJCWLGBDJNJL-GJZGRUSLSA-N	286.375	3.458	30	40	CGEB	
C[C@H]1CCCCN1C[C@H]1CCCN(c2cnccc2C#N)C1	110710809	PKFFXUREOIXTJB-JKSUJKDBSA-N	298.434	3.044	30	40	CGEB	
N#CCOc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O	11869744	NTRHDDOYOFIIDD-SXGWCWSVSA-N	295.269	3.344	30	40	CGEB	biogenic
CN(C)/C=C1\C(=O)c2ccccc2[C@H]1c1ccccc1	12861323	FWTFNAMUEBLLSF-TXQCQQFXSA-N	263.340	3.460	30	40	CGEB	
CC[C@@H](C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O	3410475	XQKDWOZTCSCTKC-MNOVXSKESA-N	287.388	3.372	30	40	CGEB	
Cc1ccc([C@H]2CSCCN2Cc2ccc(C#N)o2)o1	93818995	BCAORNNWLHMWDS-CQSZACIVSA-N	288.372	3.343	30	40	CGEB	
C=CCNC(=O)c1sc(-c2ccc(C)cc2)nc1C	6760136	WSZNAPLYLNACOJ-UHFFFAOYSA-N	272.373	3.343	30	40	CGEB	
CC[C@H](/N=C(/NC)NC1CC1)c1ccc(Cl)s1	71908658	LQAAICWELSHEAY-VIFPVBQESA-N	271.817	3.180	30	40	CGEB	
COCC#CCN1CCC(c2c(C)[nH]c3ccccc23)CC1	95441666	BPPHKOAWLZMROY-UHFFFAOYSA-N	296.414	3.306	30	40	CGEB	
Cc1ccc(N(CCC#N)C(=O)c2cccn2C)cc1C	72281072	ZFWOYKAKLVKZIK-UHFFFAOYSA-N	281.359	3.202	30	40	CGEB	
C=CCO[C@@H]1CC2(CCNCC2)c2cc(C)ccc21	96241744	UBMHGFYXPQULSA-MRXNPFEDSA-N	257.377	3.264	30	40	CGEB	
N#CCCOc1cc(Br)cc(F)c1F	95734045	YMNFHFNYOSBFGR-UHFFFAOYSA-N	262.053	3.020	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)c1ccoc1C	60962828	HBRFUXDTQQSMIU-UHFFFAOYSA-N	261.346	3.478	30	40	CGEB	
COc1ccc(/C=C2/C(=O)C(=O)c3ccccc32)cc1	2496998	RJWXINCTUYUGJK-XNTDXEJSSA-N	264.280	3.001	30	40	CGEB	
CC(/C=C/c1ccccc1)=N/NC(=S)NCC(C)C	6364502	WXWUUYXYDZSEJF-GIYAWHNBSA-N	275.421	3.196	30	40	CGEB	
CCOC(=O)c1ccc(/N=C/c2cccc(O)c2O)cc1	310766	HZERKWBALDJSSY-LICLKQGHSA-N	285.299	3.025	30	40	CGEB	
N#Cc1ccc(/C=N/NCc2ccccc2Cl)cc1	8811507	PAUSGLREFXQAFW-VCHYOVAHSA-N	269.735	3.335	30	40	CGEB	
CC(C)(NCc1ccc(C#N)cc1)c1ccc2c(c1)OCO2	58355892	OQFVBMJZNSDUFF-UHFFFAOYSA-N	294.354	3.312	30	40	CGEB	
O=C1C2=C3C(=C/C1=N\Nc1ccccc1)CCCN3CCC2	102970678	BMSXVFMJSNLVIR-CAPFRKAQSA-N	293.370	3.107	30	40	CGEB	
CCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C	3474707	UICARGFJEWSGTK-SNVBAGLBSA-N	268.316	3.175	30	40	CGEB	
Cc1ccc(C)c(NCC(=O)Nc2ccccc2C#N)c1	9338992	ZIORWLDVLWASSA-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
CN(C(=O)C1(C#N)CCCC1)[C@H]1CCc2ccccc2C1	71907542	NVZCKWPUAXORDB-INIZCTEOSA-N	282.387	3.086	30	40	CGEB	
C[C@@H](CC#N)NC(=O)C(C)(C)c1cccc(C(F)(F)F)c1	69563376	GCDYAKKHWOKPKH-JTQLQIEISA-N	298.308	3.401	30	40	CGEB	
C#Cc1cccc(NCc2ccc([S@@](C)=O)cc2)c1	97049508	HSHZCATXYWRRBK-IBGZPJMESA-N	269.369	3.017	30	40	CGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1C	20033906	CHEHRHKPFVYELU-WQLSENKSSA-N	277.707	3.221	30	40	CGEB	
N#Cc1cc(N)c(N2CCCCCC2)n1C1CCCC1	225872483	KIJXLZJVZTXFRR-UHFFFAOYSA-N	272.396	3.437	30	40	CGEB	
CC(C)n1nc(OCc2ccccc2Cl)c(C#N)c1N	225831554	TWMLQFMITPFSJO-UHFFFAOYSA-N	290.754	3.150	30	40	CGEB	
CSC(C)(C)CNC(=O)N[C@@H](C)c1ccc(C#N)cc1	96434278	OUYGBDBGOZEXHL-NSHDSACASA-N	291.420	3.060	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC2(CCC(C#N)CC2)C1	953067630	QSQKFNLRTSGMGK-UHFFFAOYSA-N	264.369	3.327	30	40	CGEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1	1095127	HADNHDCSRVLAIT-AWQFTUOYSA-N	293.374	3.185	30	40	CGEB	
C=CC[C@@H]1CCCC[C@]12CNC(=O)N(c1ccccc1)N2	5382817	BBPZUIDIEFAXPA-PBHICJAKSA-N	285.391	3.226	30	40	CGEB	
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)CC2(C)C)cc1	1715532	LBSDUEQUIWZBCF-UHFFFAOYSA-N	294.420	3.085	30	40	CGEB	
CC(=O)O[C@H]1C[C@H]2C[C@@H]1C/C2=N\Nc1ccc(C)cc1	104100673	FPGUXKDEBXBYMK-HMYVHFNESA-N	272.348	3.125	30	40	CGEB	
N#Cc1cccc(SCc2nc(-c3ccoc3)no2)c1	95412698	GCYOCLYQEATJHP-UHFFFAOYSA-N	283.312	3.494	30	40	CGEB	
COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cl	3472264	MUXJRELAWJDNNY-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
CCCN(CC#N)C(=O)Cc1ccc(C(F)(F)F)cc1	48567761	VUEVLZRRFJOOPP-UHFFFAOYSA-N	284.281	3.010	30	40	CGEB	
N#Cc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1	12938700	BIAAHBBWSROJHW-UHFFFAOYSA-N	289.338	3.012	30	40	CGEB	
CCn1nc(C)c(/N=C/c2ccc([N+](=O)[O-])cc2)c1C	408976103	PCVRBXQTYYURFZ-OQLLNIDSSA-N	272.308	3.179	30	40	CGEB	
COc1cc(C)c(/C=N\c2ccccc2O)cc1OC	408548583	JBSKIJVZFKRJPX-YVLHZVERSA-N	271.316	3.468	30	40	CGEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Sc1ncccn1	16578204	YBCWIZJOYYEDSV-YJRVEXNASA-N	274.389	3.478	30	40	CGEB	
N#CCCCCOc1nc(-c2ccccc2Cl)no1	89821279	JFIOFMZAERSTNT-UHFFFAOYSA-N	277.711	3.463	30	40	CGEB	
N#Cc1ccc2c(c1)CO[C@@]2(CCCN)c1ccc(F)cc1	6093314	RKUKMUWCRLRPEJ-SFHVURJKSA-N	296.345	3.210	30	40	CGEB	biogenic,world
CSc1ncnc(NC2CCCCCC2)c1C#N	41527570	ZVUXKODJXAQJOT-UHFFFAOYSA-N	262.382	3.205	30	40	CGEB	
CCc1c(Br)cc(C#N)n1CC(C)C	225305725	JMJMTRJPCCXRRX-UHFFFAOYSA-N	255.159	3.341	30	40	CGEB	
CC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N	225791461	DVVZFEFORYMXIT-INIZCTEOSA-N	290.363	3.099	30	40	CGEB	
C/C(=N\OC(=O)C1CC1)[C@@H]1C[C@H]1c1ccc(F)cc1	12350438	MCMDYRMZRSWNBZ-VLVDCKQDSA-N	261.296	3.258	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)COc1ccc(Cl)cc1	620316528	BOJWWWCBPISDBK-OKILXGFUSA-N	291.778	3.428	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)C[C@H](C(C)C)OC2	20100239	JKPIDJUECLMKFI-GFCCVEGCSA-N	292.404	3.456	30	40	CGEB	
N#C[C@H]1[C@@H]2CCCC[C@@H]2C=CN1C(=O)c1ccccc1	1715335	ULWATDYEDWTHBH-BMFZPTHFSA-N	266.344	3.355	30	40	CGEB	
N#Cc1ccccc1Oc1nccc(C(F)(F)F)n1	43532244	FISAOBJPMDZLQA-UHFFFAOYSA-N	265.194	3.159	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1	57435377	AUASGIXYKXSCBT-YCRREMRBSA-N	295.338	3.377	30	40	CGEB	
CC(C)c1ccc(CS(=O)(=O)CCCC#N)cc1	58263344	IBBRIBBUTZYLMH-UHFFFAOYSA-N	265.378	3.029	30	40	CGEB	
CCC/C(Cl)=N/OC(=O)Nc1ccc(C#N)cc1	102130952	XIFLOBOLYIZBKW-WJDWOHSUSA-N	265.700	3.459	30	40	CGEB	
Cc1c(C(=O)O[C@H](C)C#N)oc2ccc(Cl)cc12	7457707	WSCMECDBACWGEU-SSDOTTSWSA-N	263.680	3.464	30	40	CGEB	
COc1ccc(Br)cc1[C@H]1CCCN1CC#N	69373016	IESDWVXBGYTBFD-GFCCVEGCSA-N	295.180	3.118	30	40	CGEB	
O=C(/C=C/c1ccccc1O)c1ccc2c(c1)OCCO2	408719092	DGUFXVRCCXEXOR-FNORWQNLSA-N	282.295	3.060	30	40	CGEB	
C[C@H]1CCN(CCCCC#N)CCN1Cc1ccccc1	76120094	VXRLLNPHXMJAND-KRWDZBQOSA-N	285.435	3.277	30	40	CGEB	
Cc1cc(C)n([C@@H](C)C(=O)N(CCC#N)c2ccccc2)n1	78999878	BSPLOXUZNKOREX-HNNXBMFYSA-N	296.374	3.008	30	40	CGEB	
O=S(=O)(CC1CC1)/N=C(\O)CCC1CCCCC1	79102125	KTVAZYMYPZUSEP-UHFFFAOYSA-N	273.398	3.043	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1[N+](=O)[O-]	40114066	CAXCNNOJMFSPLB-VOTSOKGWSA-N	285.303	3.139	30	40	CGEB	
N#CCc1ccccc1C(=O)OCc1ccc(F)cc1	22714944	INIDOYYLSVLNSS-UHFFFAOYSA-N	269.275	3.249	30	40	CGEB	
N#Cc1ccc(CSc2nnc3n2CCCCC3)cc1	6098076	DRGZPSCDQHFSKH-UHFFFAOYSA-N	284.388	3.168	30	40	CGEB	
Cc1cc(C)n(Cc2c(F)cccc2Cl)c(=O)c1C#N	408605541	LZHVRMHRWNIRSP-UHFFFAOYSA-N	290.725	3.178	30	40	CGEB	
CN(C)c1ccc(/C=C2\Nc3ccccc3C2=O)cc1	102442119	QHKZIUJTLUGSEX-WJDWOHSUSA-N	264.328	3.402	30	40	CGEB	in-vitro
C=C1CCC(NC(=O)c2cc(-c3ccccc3)[nH]n2)CC1	618257056	PSPSYLZGGWNBTP-UHFFFAOYSA-N	281.359	3.305	30	40	CGEB	
CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(C)C)cc1	147724	DOBNIIQZJIECRE-INIZCTEOSA-N	296.374	3.279	30	40	CGEB	
COc1ccccc1/C=C/C(=O)c1cccc(C#N)c1	40140019	OVPRLTGCXGWNKN-MDZDMXLPSA-N	263.296	3.463	30	40	CGEB	
C=CCn1c(=S)[nH]c2sc3c(c2c1=O)C[C@H](C)CC3	495245	NJDKIFJSIRYQTE-MRVPVSSYSA-N	292.429	3.431	30	40	CGEB	
N#Cc1ccc(C(=O)c2ccccc2CN2CCCC2)cc1	2515550	REXBWDZEPYPRCA-UHFFFAOYSA-N	290.366	3.385	30	40	CGEB	
O[C@]1(C#CCN2CCCCC2)c2ccccc2[C@H]2CCC[C@@H]21	13451039	WTAZDFHOPHONGU-YZGWKJHDSA-N	295.426	3.261	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc3[nH]ncc3c2)cc1	4066974	SKIRTRQSNARJBY-OVCLIPMQSA-N	266.260	3.222	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O	5141889	QYXXSTFYFDDKNE-NVNXTCNLSA-N	267.284	3.097	30	40	CGEB	
CC(C)(C)N1C(=O)C/C(=N\O)C[C@H]1/C=C/c1ccccc1	5284015	AMAVFPPTRZCOSJ-VNJKHTFISA-N	286.375	3.320	30	40	CGEB	
CCn1ncc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C	6490053	OSOSZWVETUTWGQ-RMKNXTFCSA-N	285.303	3.016	30	40	CGEB	
Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]	5612373	DSWPOKJTHNQLLB-CXUHLZMHSA-N	295.302	3.226	30	40	CGEB	
CCc1ccccc1NCC(=O)Nc1ccc(C#N)cc1	7977407	VVJRDWDYGSREON-UHFFFAOYSA-N	279.343	3.171	30	40	CGEB	
C=CCNC(=O)N[C@H](CC)c1nc(C(F)(F)F)cs1	73428906	KUQLIZBCNPNSNI-SSDOTTSWSA-N	293.314	3.098	30	40	CGEB	
CCn1nc(C)cc1C(=O)O[C@H](C)c1ccc(C#N)cc1	75093748	LPVWKGSRBXFIRL-GFCCVEGCSA-N	283.331	3.001	30	40	CGEB	
Cc1cc(N2CCCc3ccccc32)ncc1/C=N/O	72223906	NKJJFHXPEZGAFB-WOJGMQOQSA-N	267.332	3.282	30	40	CGEB	
CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC)c(C#N)c1	225839064	AQDVBBPTEZHIKY-INIZCTEOSA-N	290.363	3.101	30	40	CGEB	
C#Cc1cccc(OCC(=O)c2ccc(F)cc2F)c1	199727161	NKWUPSYARNEMSK-UHFFFAOYSA-N	272.250	3.208	30	40	CGEB	
CCOc1cc(C#N)cc(N)c1OCc1ccccc1F	223706370	AVXBFNCRTBHYFL-UHFFFAOYSA-N	286.306	3.257	30	40	CGEB	
CC(C)Cc1nnc([C@H](C)Oc2cccc(C#N)c2)o1	96447906	MNIMRBOVHDTTCK-NSHDSACASA-N	271.320	3.280	30	40	CGEB	
CSC(=Nc1ccc(Cl)cc1)N[n+]1ccccc1	15973776	VGBPPDQNGDRDDL-UHFFFAOYSA-N	278.788	3.222	30	40	CGEB	
O=C(/C=C(/c1ccccc1)N1CCOCC1)c1ccccc1	17299040	LXGSRPLJZKWZBW-SDXDJHTJSA-N	293.366	3.243	30	40	CGEB	
C#CCN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O	4591514	HDRKIGHUCGCYKP-GXDHUFHOSA-N	285.368	3.480	30	40	CGEB	
Cc1cc(CNc2ccc(C#N)cc2[N+](=O)[O-])cc(C)c1O	36394697	OGSDNWFOFKBESY-UHFFFAOYSA-N	297.314	3.401	30	40	CGEB	
CC(C)[C@@](O)(C#CCN1CCCCCC1)c1ccccc1	198373	DQUHFQVVRNLLMI-IBGZPJMESA-N	285.431	3.410	30	40	CGEB	
CN(CCC(=O)Nc1sccc1C#N)c1ccccc1	24164988	QLRUUXCJQLSLJV-UHFFFAOYSA-N	285.372	3.085	30	40	CGEB	
O=C(/C=C/c1cccnc1)c1c(Cl)nc2ccccn12	78023139	ZKPXDGWBCLVHFL-VOTSOKGWSA-N	283.718	3.279	30	40	CGEB	
CC(=O)Nc1ccccc1[C@@H](C#N)Cc1ccccc1	1715092	DHPXODGFRICHDQ-OAHLLOKOSA-N	264.328	3.495	30	40	CGEB	
N#Cc1ccc(CNC[C@@H](O)c2ccc(Cl)cc2)cc1	37749059	BWYZRUVKXFBMCF-MRXNPFEDSA-N	286.762	3.035	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1c(C)cccc1C	111501336	VYLJPOQEAFAURX-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
N#Cc1cc(F)ccc1Cn1c(=O)ccc2ccccc21	72292456	ZBBVEWDPKRCKPK-UHFFFAOYSA-N	278.286	3.061	30	40	CGEB	
C[C@@H](O)c1cccc(OCCOc2ccc(C#N)cc2)c1	96453165	CTXIRFBEHCFVRR-CYBMUJFWSA-N	283.327	3.069	30	40	CGEB	
COC(=O)N1CC[C@]2(C=CCC/C2=N\Cc2ccccc2)C1	255187308	CQYVEPAMUPYZDZ-CQGUWYRNSA-N	298.386	3.436	30	40	CGEB	
C=CCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5081205	GPQMLCSRONPNAG-LCYFTJDESA-N	278.268	3.257	30	40	CGEB	
CO[C@H]1CN(C)/C(=N/c2cccc3ccccc23)S1	16952866	GXOKYBDAVSAEEQ-PQDJCJPTSA-N	272.373	3.478	30	40	CGEB	
CN(C)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1	17146925	GFALCKJLTJCETA-WJDWOHSUSA-N	260.724	3.087	30	40	CGEB	
COc1ccc(/C=C2\CC[C@](C)(CN(C)C)C2=O)cc1	17198811	WATIVQPOQIUXNJ-GWKQRERASA-N	273.376	3.009	30	40	CGEB	
CCCCCCCCCCCC(=O)NC[C@@H](C)O	100049059	MMBILEWCGWTAOV-CQSZACIVSA-N	257.418	3.404	30	40	CGEB	in-vitro
CC(=N/Nc1ccccc1)/C(=N/O)n1cnc2ccccc21	103555710	UPHJUXDKWJYLCP-XINTZDSYSA-N	293.330	3.160	30	40	CGEB	
COc1ccc(/C=N/Nc2ccc(F)cc2F)cc1OC	4923824	HQKCVOOJBOIFLG-GIJQJNRQSA-N	292.285	3.428	30	40	CGEB	
N#Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1	2663012	NQIMGFNSBFZFHZ-UHFFFAOYSA-N	275.311	3.221	30	40	CGEB	
C[C@@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc(C#N)cc1	46530435	CGOAOGOXVLTRCQ-LBPRGKRZSA-N	298.390	3.432	30	40	CGEB	
Nc1ncc(/C=N/n2c3ccccc3c3ccccc32)cn1	13957148	DOHDUERLCIJLGB-SRZZPIQSSA-N	287.326	3.049	30	40	CGEB	
Cc1ccccc1/C(N)=N/OCc1ccc(Cl)cc1	6566233	WYQLKRDFFDJPQS-UHFFFAOYSA-N	274.751	3.486	30	40	CGEB	
Cc1cc(F)ccc1NC(=O)c1cccc(C#N)c1	5617635	UGHSMRRMNUSNLM-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
Cc1cc(F)ccc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1	7750362	INNQZTLUBXUATJ-LBPRGKRZSA-N	298.317	3.412	30	40	CGEB	
C#CCCN1CCC[C@@H](c2nc3ccccc3o2)C1	83812495	AEXWPHWAULWSCE-CYBMUJFWSA-N	254.333	3.031	30	40	CGEB	
CCCCCCCC(=O)N1CCC[C@H]1c1ncc[nH]1	97971433	LLHNLZLTQKCHEI-ZDUSSCGKSA-N	263.385	3.434	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)[C@@H](CCO)c1ccccc1	75899171	GYNDDSCMAIJKEU-SFHVURJKSA-N	280.371	3.114	30	40	CGEB	
CN(C)c1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1	36378136	ZUNFVGFZOHJFDE-FNDQXUCGSA-N	299.462	3.436	30	40	CGEB	
N#Cc1c(NC(=O)CC(F)(F)F)sc2c1CCCC2	96997841	YWXNNAMKIZVDLJ-UHFFFAOYSA-N	288.294	3.389	30	40	CGEB	
CCCCCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100313016	YLHCJWZWKGVBOS-AJNGGQMLSA-N	275.392	3.154	30	40	CGEB	
COc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCCC3)cc1	12370967	KSTOTXNRZNKINJ-UHFFFAOYSA-N	294.354	3.191	30	40	CGEB	
O=[N+]([O-])c1cccc(S/N=C/c2ccccc2O)c1	17021630	ZRCQVVMXGMBXAK-NTEUORMPSA-N	274.301	3.427	30	40	CGEB	
CCCCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC	100292103	ZJLHQWGPVWXKME-OCCSQVGLSA-N	252.354	3.281	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=Nc1ccc(N(C)C)cc1	4366839	RJVDCGQOKMVFLX-UHFFFAOYSA-N	254.333	3.300	30	40	CGEB	
CC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1	4745023	UVJMCUXXNMFMQS-CXUHLZMHSA-N	255.273	3.051	30	40	CGEB	
O=S(=O)(/N=C/c1ccc(Cl)cc1)c1ccccc1	4949266	KNKLYWJUNNBPSZ-XNTDXEJSSA-N	279.748	3.148	30	40	CGEB	
O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccccn1	6591123	FHZKIAZAJKTVSX-CXUHLZMHSA-N	275.695	3.318	30	40	CGEB	
Cc1cc([C@@H](C#N)C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)nc(C)n1	107331939	VYUKQLNIBJLARA-BYNSBNAKSA-N	283.375	3.096	30	40	CGEB	
Oc1ccc2ccccc2c1/C=N\Nc1ccc(Cl)nn1	12360339	KMZGIUJBTYFKMG-MFOYZWKCSA-N	298.733	3.435	30	40	CGEB	
O=C1/C(=C2/Nc3ccc(F)cc3C2=O)Nc2ccc(F)cc21	104252809	OPWKUYRJKWJOMD-YPKPFQOOSA-N	298.248	3.093	30	40	CGEB	
N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCCC2	20470127	KCFRXSGLNRSCOI-UHFFFAOYSA-N	279.343	3.177	30	40	CGEB	
N#Cc1ccc(COC(=O)c2ccccc2F)cc1	3394416	VZHWSEZSSKATAJ-UHFFFAOYSA-N	255.248	3.054	30	40	CGEB	
C=CC[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1	116795680	HSVCQLVROXLBLE-AWEZNQCLSA-N	271.316	3.056	30	40	CGEB	
C/C(=N\OCc1ccc(F)cc1Cl)c1cnn(C)c1	96035643	FWAGCCWYVWIXTA-RQZCQDPDSA-N	281.718	3.153	30	40	CGEB	
N#Cc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1	4576255	KTVLQIZNBMYHHR-DHDCSXOGSA-N	292.269	3.042	30	40	CGEB	
C#CCCCCCC(=O)Nc1ccc(NC(=O)OC)cc1	95468349	KTBZFKWBBOBOHM-UHFFFAOYSA-N	288.347	3.387	30	40	CGEB	
COc1ccc(COc2ccc(C#N)cc2OC)cc1	14705012	GBEMUDJYTCQXSE-UHFFFAOYSA-N	269.300	3.154	30	40	CGEB	
N#Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1	7890324	HLXJNOXMFARYQY-UHFFFAOYSA-N	277.283	3.187	30	40	CGEB	
N#Cc1nccnc1Sc1ncc(-c2ccc(F)cc2)o1	95397028	VADDDVUUGQPNGK-UHFFFAOYSA-N	298.302	3.294	30	40	CGEB	
Fc1ccccc1COc1ccc(/C=N/c2nnc[nH]2)cc1	18116360	WVUONMQGLPCRFZ-GIJQJNRQSA-N	296.305	3.273	30	40	CGEB	
C#CCSc1nc(C)nc2sc3c(c12)CCC3	95946838	JXSWSRRWNQKSNB-UHFFFAOYSA-N	260.387	3.214	30	40	CGEB	
N#Cc1ccc(C(=O)OCc2cccc(F)c2)c(F)c1	409208212	ALMKNYWYHYZZEQ-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
CCCCCCCCNC(=O)NC(=S)c1cccnc1	408729676	BWYJVMRZHUZGOT-UHFFFAOYSA-N	293.436	3.417	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccc(C)cc1	49896050	GWJOCBIMJQOTGT-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
CCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1	225854310	CWRRDXJMDKKIBP-UHFFFAOYSA-N	259.740	3.206	30	40	CGEB	
C=CCOCCCC(=O)N1CCc2c(Cl)cccc2C1	96431211	KVQSPFFKYAOUDP-UHFFFAOYSA-N	293.794	3.208	30	40	CGEB	
C[C@@H](Nc1ncccc1C#N)c1cccc(-n2cccn2)c1	96444378	XZQQHKCOAKPZGU-CYBMUJFWSA-N	289.342	3.312	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2ccsc2)nc1	52237856	QCROMDFHVBFMIG-ZDUSSCGKSA-N	255.346	3.356	30	40	CGEB	
N#Cc1cccc(S[C@H](C(N)=O)c2ccc(F)cc2)c1	95412685	FGUZAEZOYQWOOZ-AWEZNQCLSA-N	286.331	3.016	30	40	CGEB	
CCCCCCCCCCCCC(=O)OC[C@H](O)CO	95669489	CLRCAFAXMVNJRH-OAHLLOKOSA-N	288.428	3.194	30	40	CGEB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccoc1	103257412	OCTCNKXZCHJMQO-ZDUSSCGKSA-N	292.294	3.275	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1NCc1cccnc1	26687799	MMEGKBVNRWEFAV-UHFFFAOYSA-N	276.299	3.220	30	40	CGEB	
Cc1ccc([C@@H](OC[C@@H]2CO2)c2ccccc2)cc1	3389613	JEFBFSPUPJAMED-IRXDYDNUSA-N	254.329	3.500	30	40	CGEB	
CN(C)c1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	9315242	WOYBCJKERNLSPE-LFYBBSHMSA-N	267.328	3.354	30	40	CGEB	
Oc1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1	18024095	OOUZVIROZSTRII-SZLZGVTBSA-N	267.328	3.125	30	40	CGEB	biogenic
C[C@H](c1cccs1)N(C)CC(=O)Nc1ccc(C#N)cc1	8746132	MRDDUQGQBMTDSG-GFCCVEGCSA-N	299.399	3.251	30	40	CGEB	
CCCCCCCCNC(=O)C(=O)Nc1cccc(C)c1	111499884	ZLVPQGOFRNWPSR-UHFFFAOYSA-N	290.407	3.410	30	40	CGEB	
CCCCc1nc(SC2CCCC2)nc(N)c1C#N	225892785	DJAVQEICHYRJRE-UHFFFAOYSA-N	276.409	3.308	30	40	CGEB	
N#C[C@@H](C1=CN2CC(Cl)=CC=C2N1)c1ccccc1	199433279	DWUOZRKWKGQJIP-CYBMUJFWSA-N	269.735	3.018	30	40	CGEB	
C=CCN1CCN(Cc2cccs2)Cc2cccnc21	96060947	RHYJLROZVFUQJL-UHFFFAOYSA-N	285.416	3.151	30	40	CGEB	
C=CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1	5783843	HEEFLHCTVGXZPQ-LDADJPATSA-N	283.400	3.214	30	40	CGEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(O)cc2Cl)c1	5344243	PQMKUPWTMJJPJT-VIZOYTHASA-N	292.678	3.410	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(F)cc2F)c(F)c1	9141636	BPWAVPGNFDISDK-UHFFFAOYSA-N	276.217	3.228	30	40	CGEB	
N=C(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	104055948	MFBCEXYUNWQKLU-UHFFFAOYSA-N	295.076	3.375	30	40	CGEB	
O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl	100037594	WDFDJSRQMAZXEJ-RVDMUPIBSA-N	270.119	3.068	30	40	CGEB	
CC12[C@@H]3CC(C[C@H]31)[C@]2(C)COS(=O)(=O)c1ccccc1	100645075	FBAIKXSLFQAMNB-PQSRHGSUSA-N	292.400	3.074	30	40	CGEB	
COc1ccc(C)cc1/N=C/c1cccc(OC)c1O	5287352	QADTZAIIKTZVBF-LICLKQGHSA-N	271.316	3.468	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)Cc1c[nH]c2cc(Cl)ccc12	69845015	USPSPYBWMUTARA-SNVBAGLBSA-N	289.766	3.124	30	40	CGEB	
O=S(=O)(/N=C(\O)C1=CCCCCC1)c1cccs1	97163996	FLHVFSGSKLDSNB-UHFFFAOYSA-N	285.390	3.284	30	40	CGEB	
O=C1/C(=C/c2cccc(C(F)(F)F)c2)N2CCC1CC2	39323243	RXQJKFLQVNYAEC-LCYFTJDESA-N	281.277	3.341	30	40	CGEB	
Clc1nc2ccccc2nc1N/N=C/c1cccnc1	32647104	PDCXZAFIGNVIRW-RQZCQDPDSA-N	283.722	3.124	30	40	CGEB	
N#Cc1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cn1	91456773	RKSOKUZHYBTCQM-UHFFFAOYSA-N	296.349	3.173	30	40	CGEB	
COc1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1	16217510	FYISDNZYELFLRC-UHFFFAOYSA-N	277.283	3.284	30	40	CGEB	
Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O	527121	XEGGEBDBXPBQLS-FMIVXFBMSA-N	259.305	3.132	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@@H](Cc1ccccc1)c1ccco1	209096	KMYJGYUGDSWKGF-HUUCEWRRSA-N	283.327	3.309	30	40	CGEB	
N#CCCn1c(-c2cscn2)nc2ccccc21	12541058	NYHOGAAZUURKIF-UHFFFAOYSA-N	254.318	3.073	30	40	CGEB	
CN(C)c1ccc(/N=C\c2ccc3c(c2)OCO3)cc1	104257669	VUERIVLUZPQHHR-YVLHZVERSA-N	268.316	3.232	30	40	CGEB	
CC1(C)C[C@H]2C[C@](C)(CN2[C@@H]2CCC/C2=N/O)C1	100986895	JEUFIUHDRRQWNJ-QSEAAHCXSA-N	250.386	3.270	30	40	CGEB	
O=C(O)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1	4474739	RTAGAKOFXYCGPO-CXUHLZMHSA-N	297.339	3.441	30	40	CGEB	
N#C[C@H](NC(=O)c1scnc1C1CC1)C1CCCCC1	90059663	CYHFIIFXEPCFHC-LBPRGKRZSA-N	289.404	3.223	30	40	CGEB	
O=C1COc2ccc(C(=O)/C=C/c3cccc(F)c3)cc2N1	7333665	RPANDHMQRMIMSF-GQCTYLIASA-N	297.285	3.053	30	40	CGEB	
N#C[C@H](c1cccc(Br)c1)N1CCCCC1	19934801	QYWQQLYRRBNQOZ-CYBMUJFWSA-N	279.181	3.500	30	40	CGEB	
CCN(CCC#N)C(=O)[C@@H](c1ccccc1)C(C)C	95979014	MAMIMNTUYZZKSC-OAHLLOKOSA-N	258.365	3.188	30	40	CGEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Cc2ccccc21	5776314	WHQQKWXTMFMTAO-NTUHNPAUSA-N	264.280	3.238	30	40	CGEB	
C=CCN1C[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1C	5369970	GCJXHLAUPMDQPQ-IIAWOOMASA-N	273.376	3.128	30	40	CGEB	
ClC(Cl)(Cl)C1(OC[C@@H]2CO2)CCCCC1	5374406	DVUZPSRJOSYBCP-QMMMGPOBSA-N	273.587	3.475	30	40	CGEB	
C#CC1(NC(=S)Nc2cccc(OC)c2)CCCCC1	5550357	PNFKUQGTRQRUDR-UHFFFAOYSA-N	288.416	3.318	30	40	CGEB	
N#Cc1sc(Nc2cccc(Cl)c2)c(C#N)c1N	5944270	ZNHWDKIGSJJKHR-UHFFFAOYSA-N	274.736	3.471	30	40	CGEB	
CCc1ccc(/N=C2/C(=O)Nc3ccccc32)cc1	12413234	KLXJWNOQOFPKJY-UHFFFAOYSA-N	250.301	3.322	30	40	CGEB	
COc1nsc2cc([N+](=O)[O-])cc(N=[N+]=[N-])c12	15188582	FRKZHFOCQYXZEX-UHFFFAOYSA-N	251.227	3.155	30	40	CGEB	
Cc1ccc(/C=C/C(=O)Nc2ccccc2C#N)o1	106360	FAKHGOLIXIUETJ-CMDGGOBGSA-N	252.273	3.112	30	40	CGEB	
CCN(Cc1ccc(OC)c(F)c1)c1ncccc1C#N	22089039	HLYLEHWOYRCXRT-UHFFFAOYSA-N	285.322	3.127	30	40	CGEB	
Cc1ccc(S(=O)(=O)/N=C(\Cl)c2ccccc2)cc1	100139906	XMQBWYHUGRWJAT-PEZBUJJGSA-N	293.775	3.369	30	40	CGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1	2632376	RRIVODIIEWOLND-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
CCc1nc2ccccc2c(C(=O)O[C@@H](C)C#N)c1C	3474704	UICARGFJEWSGTK-JTQLQIEISA-N	268.316	3.175	30	40	CGEB	
COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1	14454949	DLQSYZMPSWHYMW-XYOKQWHBSA-N	282.295	3.060	30	40	CGEB	biogenic
Cc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)c(Cl)c1	15291099	IEPUNHKFMFYMNO-OAHLLOKOSA-N	293.798	3.115	30	40	CGEB	
C=CCSc1nnc(-c2ccncc2)n1CC(C)C	409095187	HKZVNTKFIYJKAX-UHFFFAOYSA-N	274.393	3.274	30	40	CGEB	
CN(Cc1cccc(F)c1)C(=O)Nc1ccc(C#N)cc1	32779362	MFLKTTQKOGOFDY-UHFFFAOYSA-N	283.306	3.361	30	40	CGEB	
COc1cc(CN(Cc2ccc(C#N)o2)C2CC2)ccc1O	191509613	CSOLLDYXFVSXCO-UHFFFAOYSA-N	298.342	3.030	30	40	CGEB	
Cc1ccc(N/N=C2/C=C(c3ccccc3)OC2=O)cc1	163940098	IIFJPEQXIAAZJT-CYVLTUHYSA-N	278.311	3.361	30	40	CGEB	
N#Cc1c(N)oc2c(-c3ccc(F)cc3)snc12	78547438	JNFDQZOTXQODHC-UHFFFAOYSA-N	259.265	3.149	30	40	CGEB	
CC(C)(C)OC(=O)[C@@H](C#N)c1ccc(-c2ccccc2)nn1	2087072111	RQCCJQMWZVTDMF-ZDUSSCGKSA-N	295.342	3.092	30	40	CGEB	
CCCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2	4075790	VNPNPGZLDLRDMV-VIFPVBQESA-N	262.378	3.483	30	40	CGEB	
COc1ccc(Cl)cc1NC(=O)C1(C#N)CCCC1	20962438	BSKVLCZZKAWMJE-UHFFFAOYSA-N	278.739	3.371	30	40	CGEB	
CC(C)CC(=O)[C@H](C#N)C(=O)Nc1ccccc1Cl	103504397	FQADIBJQKITOFX-JTQLQIEISA-N	278.739	3.033	30	40	CGEB	
COc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1	244034	MMDCNYUHIUDGDU-UHFFFAOYSA-N	298.367	3.369	30	40	CGEB	
CC1=NOC(=O)/C1=C/c1ccc(Cl)c(Cl)c1	104272309	NIITWTSIRKFRNW-XBXARRHUSA-N	256.088	3.310	30	40	CGEB	
COc1cc(/C=N\C2=NN(c3ccccc3)CC2)ccc1O	100298394	QCEQMKXKCDXTJA-PDGQHHTCSA-N	295.342	3.044	30	40	CGEB	
Cc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C#N)cc2)s1	102763742	VRJJOHLVLYYECX-CYBMUJFWSA-N	294.335	3.134	30	40	CGEB	
CC/N=C1\S/C(=C/c2ccc(C)cc2)C(=O)N1CC	101418603	HDZBWCAWSDYSHQ-XMQQHHPKSA-N	274.389	3.307	30	40	CGEB	
COC(=O)[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1	9355853	PZYQNNPFRWEICW-CVEARBPZSA-N	265.312	3.251	30	40	CGEB	
COc1cc(Cl)ccc1C(=O)N(CC#N)C1CCCC1	80212071	GWDNKBIUZKCRIB-UHFFFAOYSA-N	292.766	3.257	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@](C)(C#N)C2CC2)cc1C	7536349	NTBULVWCFMHWAT-MRXNPFEDSA-N	288.416	3.204	30	40	CGEB	
N#Cc1cccc(NC(=O)CCC(=O)c2cccs2)c1	8114988	GYCFOEKWZDEYKY-UHFFFAOYSA-N	284.340	3.221	30	40	CGEB	
C[C@@H]1OCC[C@@H]1SCc1ccc(F)c(C#N)c1	95974124	PYAKJISGIQYFTN-ZANVPECISA-N	251.326	3.108	30	40	CGEB	
N#CCCN(Cc1ccccc1)C[C@@H](O)c1cccs1	89832597	MXQZVXVZWWMURW-OAHLLOKOSA-N	286.400	3.197	30	40	CGEB	
O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1O	409084660	PYPOKIXZZBVVAQ-LCYFTJDESA-N	299.713	3.390	30	40	CGEB	
O=C1/C(=C\c2ccccc2)CNC/C1=C/c1ccccc1	31794915	KPVTZSGWKGUMLH-WHYMJUELSA-N	275.351	3.326	30	40	CGEB	
COc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1	39557431	VHBCHHWDKLFBOU-HWQJWEFDSA-N	299.326	3.298	30	40	CGEB	
C=C(Cl)CN1CCC([C@H](O)c2ccccc2)CC1	45914102	KHNKWHDYBHSKBO-OAHLLOKOSA-N	265.784	3.185	30	40	CGEB	
C=C(C)CN[C@@H](C)c1ccc(-c2cncnc2)cc1	96492212	QCDAVODTMFTNAL-ZDUSSCGKSA-N	253.349	3.370	30	40	CGEB	
C=CCCC[C@H](C)NC(=O)N1CCCC[C@H]1c1cn[nH]c1	97234249	SPWXVMZKZFFINQ-ZFWWWQNUSA-N	290.411	3.391	30	40	CGEB	
N#Cc1cccc(OCC(F)(F)[C@H](F)C(F)(F)F)c1	1083811730	JGZZBLCTQRPVSV-VIFPVBQESA-N	283.171	3.473	30	40	CGEB	
C=CCN(CCc1ccccc1)C(=O)NCc1ccccn1	62465423	CVZYSAPXFFQWLU-UHFFFAOYSA-N	295.386	3.022	30	40	CGEB	
CC1=CC(=O)[C@H](/C(C)=N/c2ccccc2Cl)C(=O)O1	13154329	DYTDUQSKICCVIN-WFSQQTBHSA-N	277.707	3.078	30	40	CGEB	
CC1=C/C(=N/Br)C=C/C1=N\Br	18166282	MJDSYTLERJVQDQ-JMQWPVDRSA-N	277.947	3.004	30	40	CGEB	
O=C(c1cc(OC(F)(F)F)ccc1F)C(F)(F)F	106406294	ICTKRWBJARIZGI-UHFFFAOYSA-N	276.107	3.469	30	40	CGEB	
Cc1ccc(CNC(=O)Nc2cccc(C#N)c2)cc1	40098551	BVEJZMNTEWUDIB-UHFFFAOYSA-N	265.316	3.188	30	40	CGEB	
CCOc1ccc(C#N)cc1NCc1ccc(C#N)cc1	58441990	STQHBLWWTMNUBZ-UHFFFAOYSA-N	277.327	3.441	30	40	CGEB	
COc1cccc(C2=CCN(c3ncccc3C#N)CC2)c1	58191577	XACXAUJEPGQDLD-UHFFFAOYSA-N	291.354	3.256	30	40	CGEB	
C=CCNC(=S)Nc1ccc(C)cc1Br	3204234	HQHBHSQONVGXQV-UHFFFAOYSA-N	285.210	3.230	30	40	CGEB	
O=[N+]([O-])c1ccc(/C=C/C=N/c2ccccn2)cc1	8733418	MVGQRZYKEAGYCG-RHHLNSGZSA-N	253.261	3.406	30	40	CGEB	
CCOc1cc2c(cc1/C=N\c1ccc(C#N)cc1)OCO2	409101400	TUICEMJIGHXOGC-GRSHGNNSSA-N	294.310	3.436	30	40	CGEB	
CN(C)c1ccc(C#C[C@](C)(O)c2ccccc2)cc1	95633015	SZPGVRLVEDHQCW-SFHVURJKSA-N	265.356	3.012	30	40	CGEB	
CSc1c(B2OC(C)(C)C(C)(C)O2)ccc(C)c1F	725325872	FBLPSJOLFUWYIV-UHFFFAOYSA-N	282.189	3.155	30	40	CGEB	
C/C(=N\Nc1nncc2ccccc12)c1ccccc1	14110002	OHZCWVQRCPYFKJ-LDADJPATSA-N	262.316	3.466	30	40	CGEB	
CN(C)/C=N/c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	4159499	QMGGXQSQWMRSQP-LFIBNONCSA-N	269.304	3.483	30	40	CGEB	
COc1ccc(/C=N/OCc2ccccc2C#N)c(OC)c1	3319456	NISWRFRRGSLWNY-YBFXNURJSA-N	296.326	3.126	30	40	CGEB	
COc1ccccc1/C=C1/C(=O)C(=O)c2ccccc21	2493437	ZUGZSFRFGDYCST-GXDHUFHOSA-N	264.280	3.001	30	40	CGEB	
N#Cc1cccc(NC(=O)NCc2cc(F)cc(F)c2)c1	40098549	BGNAWEQDJKJAMI-UHFFFAOYSA-N	287.269	3.158	30	40	CGEB	
CC1=CC(=NC(=O)c2ccc(Cl)cc2)C=C(C)C1=O	265609	ZDZFRAVISNQZDR-UHFFFAOYSA-N	273.719	3.397	30	40	CGEB	
CCN(CC)CC[C@](C)(C#N)c1cccc(OC)c1OC	1724389	IANZFSNRGPYBKQ-QGZVFWFLSA-N	290.407	3.217	30	40	CGEB	
CN(C)c1ccc(/C=C\C(=O)c2ccccc2O)cc1	8616560	NSBRMLGDDBWATL-XFXZXTDPSA-N	267.328	3.354	30	40	CGEB	
COc1ccccc1[C@H](C)N(C)C(=O)c1cccc(C#N)c1	44909023	GRGXHHFGCXBYDA-ZDUSSCGKSA-N	294.354	3.400	30	40	CGEB	
COCC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C	48976240	MYDXHZIXWXGDQY-UHFFFAOYSA-N	286.356	3.180	30	40	CGEB	
C/C(=N/Nc1ccccc1)c1cccc([N+](=O)[O-])c1	4700354	SGEYHIVLGZVAJO-PTNGSMBKSA-N	255.277	3.431	30	40	CGEB	
C[C@H](CNc1ncccc1C#N)c1nc2ccccc2o1	75091849	XJABBFUPRQALED-LLVKDONJSA-N	278.315	3.310	30	40	CGEB	
C=CCOc1cccc2oc(C(=O)OCC)c(C)c12	34168238	ASUXTJAEYCIZLA-UHFFFAOYSA-N	260.289	3.483	30	40	CGEB	
CCCCCn1c(C#N)cc(N)c1N1CCC(C)CC1	225866527	GAFQZJNWIVIMSW-UHFFFAOYSA-N	274.412	3.368	30	40	CGEB	
CC(C)c1nc(SC2CCCC2)nc(N)c1C#N	225892294	OCPCVTROIIEFSL-UHFFFAOYSA-N	262.382	3.089	30	40	CGEB	
C/C=C\C#CC#CCC/C=C/C=C/C(=O)NCC(C)C	95912396	GUJXDSIRNUISDE-GQKSZZGGSA-N	269.388	3.234	30	40	CGEB	biogenic,in-vitro
C/C(=N/O)[C@H]1C[C@@H]1c1ccc(Br)cc1	575424341	ZHUWGGKUMBVZOK-RWUOYMPMSA-N	254.127	3.403	30	40	CGEB	
COc1cc(C(=O)/C=C/c2csnn2)ccc1SC	50234557	XEOWLEMRAGILNQ-SNAWJCMRSA-N	292.385	3.165	30	40	CGEB	
Cc1ccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)cc1	12436468	UCAWQQVUBVYQQD-ZROIWOOFSA-N	267.284	3.241	30	40	CGEB	
COc1ccc(C/[N+]([O-])=C/c2ccc(Cl)cc2)cc1	12951897	OPMJRHLHENYGJU-YVLHZVERSA-N	275.735	3.478	30	40	CGEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/n3cnnc3)cc21	208458798	QDBWNPNOBPZEPG-AWQFTUOYSA-N	295.390	3.100	30	40	CGEB	
COc1cc(CC#N)cc(Br)c1OC(F)F	40549356	LNICRLCJFVTQEA-UHFFFAOYSA-N	292.079	3.125	30	40	CGEB	in-vitro
COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1	32609769	GLWHVZZGERVLMY-GFCCVEGCSA-N	280.327	3.058	30	40	CGEB	
CCCC(=O)[C@@H](C#N)C(=O)c1c(C)[nH]c2ccccc12	103764043	OGVZAMUKLVYTLQ-GFCCVEGCSA-N	268.316	3.168	30	40	CGEB	
COc1ccc([C@@H](C)NCc2ccc(C#N)cc2)c(OC)c1	42790541	UBIGPTNLNRTBNB-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
Cc1cccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C	28744074	WMQKIPMSYXDYFH-PBHICJAKSA-N	287.407	3.158	30	40	CGEB	
C=CCO/N=C(/C)c1ccc(Oc2cnccn2)cc1	4108390	SNDIVMYPRAHUNP-PDGQHHTCSA-N	269.304	3.196	30	40	CGEB	
N#Cc1cccc(OC(=O)c2cc3ccccc3[nH]2)c1	68236091	MMFFFKSDHPIAAU-UHFFFAOYSA-N	262.268	3.259	30	40	CGEB	
CCOc1cc2c(cc1/C=N/c1cccc(O)c1)OCO2	409113017	GGBJWXWRKIFLCD-RQZCQDPDSA-N	285.299	3.270	30	40	CGEB	
CC(=O)c1cc(C#N)c(SCc2cc(C)on2)nc1C	8339149	LJMPIDNDFGETTP-UHFFFAOYSA-N	287.344	3.053	30	40	CGEB	
CC(C)CCOc1nc2c(cc1C#N)COC(C)(C)C2	32124105	LEDFHSFXRCSSSF-UHFFFAOYSA-N	274.364	3.229	30	40	CGEB	biogenic
C=CCNC(=S)Nc1ccc(OC2CCCC2)cc1	44665494	PDQZOVPVYXYNGL-UHFFFAOYSA-N	276.405	3.480	30	40	CGEB	
N#CC1(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1	222938123	UBNVWSZCHZOSFF-UHFFFAOYSA-N	276.339	3.423	30	40	CGEB	
C[C@H]1CCC2(CCN(C(=O)CC#N)CC2)c2ccccc21	96242666	QGODPZRQBODIQO-AWEZNQCLSA-N	282.387	3.358	30	40	CGEB	
Sc1nnc(-c2cccs2)n1/N=C/c1cccs1	13142799	BBSKPRBMKRPTOV-KPKJPENVSA-N	292.414	3.239	30	40	CGEB	
C=CCc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1OC	14399598	NEDGIJPQYZVVLG-WOSRLPQWSA-N	285.387	3.342	30	40	CGEB	
C[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	17142735	FHFGLPJJZGSQLF-WDDYJBPVSA-N	251.757	3.120	30	40	CGEB	
C=CCN/C(S)=N/N=C\c1ccc(OCCCC)cc1	5453679	DEKZURSVDOKARH-ATVHPVEESA-N	291.420	3.261	30	40	CGEB	
Cc1ccc(F)cc1N/C=C1\C(=O)Oc2ccccc2C1=O	100642463	LCTBLTPETMTJMY-LCYFTJDESA-N	297.285	3.232	30	40	CGEB	
CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1	103495	APMFUUYIWFQGOH-LICLKQGHSA-N	296.351	3.365	30	40	CGEB	
N#CCc1ccc(OC(=O)c2ccc(Cl)nc2)cc1	163256	DEVHJHCZBSHWGE-UHFFFAOYSA-N	272.691	3.020	30	40	CGEB	
CC(C)(C)CC(=O)Nc1sc2c(c1C#N)CCC2	4180761	MBJGNLDRYQCZFU-UHFFFAOYSA-N	262.378	3.483	30	40	CGEB	
N#Cc1ccccc1COc1cccc(C(=O)NC2CC2)c1	48369211	CDDXMTYXOHJRSO-UHFFFAOYSA-N	292.338	3.029	30	40	CGEB	
N=C1N=C/C(=N\Nc2cccc(C(F)(F)F)c2)S1	6507993	UTDDGQYLBSUTNV-SLOQCXDBSA-N	272.255	3.183	30	40	CGEB	
Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1	4920217	FNWXHDFKMDFCKM-RIYZIHGNSA-N	260.318	3.201	30	40	CGEB	
C[C@@H](CC#N)N(C)C(=O)CC(C)(C)c1ccccc1	69809589	DORKVEWQFULIFG-ZDUSSCGKSA-N	258.365	3.115	30	40	CGEB	
C#Cc1cccc(NC(=O)N[C@H]2CCOc3ccccc32)c1	43982999	QUDSUWJBNMJVEH-INIZCTEOSA-N	292.338	3.313	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)cc1C	223755520	UDPIHSAZQOMXMB-UHFFFAOYSA-N	283.306	3.211	30	40	CGEB	
C=C(Cl)CN(C)C1CCN(C(=O)OC(C)(C)C)CC1	96452804	ZGHPCMMUGMLHPW-UHFFFAOYSA-N	288.819	3.070	30	40	CGEB	
N#Cc1c(F)cccc1NC[C@@H](O)C1CCCCC1	68909282	GOEBSDOGMWBLST-OAHLLOKOSA-N	262.328	3.050	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	102320434	AFYBEEGIAVRIGH-FPMFFAJLSA-N	285.343	3.299	30	40	CGEB	
C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC#N	22970109	ZLIPGYOBKXJBQO-AWEZNQCLSA-N	293.370	3.455	30	40	CGEB	
N#C[C@]1(c2ccccc2)C=C[C@@H](C(=O)c2ccccc2)O1	1670377	ZIRIECLYIZAGCL-WMZOPIPTSA-N	275.307	3.243	30	40	CGEB	
O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(O)cc1	4701524	AZEHEBLLFINCCX-XFSBKJJWSA-N	268.268	3.017	30	40	CGEB	
C=CCN(CC=C)C(=S)Nc1cccc2cnncc12	6707534	YIEUKOKAYWWXCW-UHFFFAOYSA-N	284.388	3.001	30	40	CGEB	
C=CCNc1ncnc2c1[nH]c1ccc(OCC)cc12	2400223	OTBZJCJOJSLIOR-UHFFFAOYSA-N	268.320	3.108	30	40	CGEB	
O=[N+]([O-])C(/C=N/c1ccccc1)/C=N/c1ccccc1	100326055	ZFFRVJHQMDFHLH-MAEUFBSDSA-N	267.288	3.437	30	40	CGEB	
CCOc1ccc(NC(=O)c2ccc(C#N)cc2)cc1	3483040	DIDAMNLHEIVAJE-UHFFFAOYSA-N	266.300	3.209	30	40	CGEB	
O[C@@]1(C#CCN2CCCCC2)c2ccccc2[C@@H]2CCC[C@H]21	5044024	WTAZDFHOPHONGU-SXLOBPIMSA-N	295.426	3.261	30	40	CGEB	
C[C@H](Nc1cc(C#N)ccc1[N+](=O)[O-])c1cccc(O)c1	183782142	AWZPKKMWOGXAIS-JTQLQIEISA-N	283.287	3.345	30	40	CGEB	
O=C(O)[C@H]1C/C(=N/O)c2cccc3c2[C@@H]1c1ccccc1-3	217614120	HFPSBKMBZPTHQD-CIBUDHOYSA-N	279.295	3.082	30	40	CGEB	
C=CCn1nc(C)c(CCC(=O)N2CCCC[C@H]2C)c1C	72242969	CKDNXTYRAIOKPN-CYBMUJFWSA-N	289.423	3.020	30	40	CGEB	
CC[C@@]1(C)Oc2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2O1	135268769	VINDAOUNFMCGEI-INIZCTEOSA-N	297.314	3.036	30	40	CGEB	
C=CCSc1nc(N)c(C#N)c(C2CCCCC2)n1	225894958	CPFDKXQNMZHRNT-UHFFFAOYSA-N	274.393	3.256	30	40	CGEB	
CC(C)(C)OC(=O)N[C@@H]1Cc2[nH]c3ccc(C#N)cc3c2C1	91301757	WQCGDEQLNYULRY-NSHDSACASA-N	297.358	3.031	30	40	CGEB	
Cc1ccc(Br)cc1B1OC(C)(C)C(C)(C)O1	169984079	CIFYKKUUTOSOIK-UHFFFAOYSA-N	297.001	3.057	30	40	CGEB	in-vitro
Oc1ccccc1/C=N/N=C\c1ccccc1Cl	16919544	ICABSMKUDLEVCA-ZAGBYUSBSA-N	258.708	3.499	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](C)Oc1ccccc1	620316564	DCQQPRJNTWYWBD-KFWWJZLASA-N	271.360	3.164	30	40	CGEB	
COc1cccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)c1	20754389	TVGYDFACSQOVGU-LFIBNONCSA-N	285.303	3.440	30	40	CGEB	
C=CCC[C@H](O)CN1CCC[C@@H]1c1nc2ccccc2n1C	108323963	BIQWFHOJLHJSAJ-WMLDXEAASA-N	299.418	3.037	30	40	CGEB	
C/C(=N\c1ccc(Cl)cc1N)c1c(O)cc(C)oc1=O	104237130	IXSQQLXHDWOVBS-CAOOACKPSA-N	292.722	3.030	30	40	CGEB	
Cc1cc([C@H]2CCCN2Cc2ccc(C#N)cc2F)no1	27888763	FWDILVLFBZFPDG-MRXNPFEDSA-N	285.322	3.331	30	40	CGEB	
CCOc1cc(/C=N/O)cc(Cl)c1OC(C)C	13914624	ACUPAPLUUKEMDI-VGOFMYFVSA-N	257.717	3.334	30	40	CGEB	
O=C1C[C@H](c2ccccc2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12	5342914	QHHVMULABNCBPL-HYVNUMGLSA-N	294.398	3.372	30	40	CGEB	
COc1ccc(OC)c(/C=C/C(=O)c2ccco2)c1	71977199	OLBVWHWSOQKFOA-FNORWQNLSA-N	258.273	3.193	30	40	CGEB	
C[Si](C)(C)C#Cc1ccnn1Cc1ccccc1	216572209	GQIGZFGSJJTDAN-UHFFFAOYSA-N	254.409	3.160	30	40	CGEB	
CCC[C@@H](C)CS(=O)(=O)/N=C(\O)[C@H]1CC=CCC1	79029211	GDLNTUGALRIVCN-NEPJUHHUSA-N	273.398	3.065	30	40	CGEB	
O=C(O)/C=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949871	AYHWXFOMIRCWPY-HYLWAGPFSA-N	290.081	3.095	30	40	CGEB	
N#CC1(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)CCCC1	95427752	LGBDUIMGHDCTCG-MRXNPFEDSA-N	297.402	3.173	30	40	CGEB	
N#Cc1ccc(OC2CCN(Cc3ccco3)CC2)cc1	96490029	VPHPOGPZQLCKKG-UHFFFAOYSA-N	282.343	3.195	30	40	CGEB	
N#CC1(NC(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1	76041496	AJSZMGJAUQVDQG-RYUDHWBXSA-N	295.169	3.269	30	40	CGEB	
COc1ccccc1/C=N/Oc1ncnc2ccccc12	96593	NWVPNJPYVUPGOR-VXLYETTFSA-N	279.299	3.051	30	40	CGEB	
CCOP(=O)(OCC)[C@@H](C#N)Cc1ccccc1OC	5575962	MLCRJDIDJRDATA-CYBMUJFWSA-N	297.291	3.396	30	40	CGEB	
COc1cccc(/C(C)=N/Nc2cccc(C(=O)O)c2)c1	13337243	NOVKXKYXJOYLMO-GZTJUZNOSA-N	284.315	3.230	30	40	CGEB	
Oc1ccccc1/C=N\Nc1ccc2ccccc2n1	17020554	DWLVYMCSQRJOBF-BOPFTXTBSA-N	263.300	3.386	30	40	CGEB	
N#Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1	12947410	WUDFPZVJPYSYBJ-UHFFFAOYSA-N	270.719	3.393	30	40	CGEB	
C[C@H]1C[C@](CC#N)(Cc2ccccc2)[C@H](C)CN1C	4006541	RNTBUEWRNSUQKM-HLLBOEOZSA-N	256.393	3.489	30	40	CGEB	
Cc1cc2ccccc2c[n+]1CC(=O)c1ccc(F)cc1	1666174	WVUNERNQJMVGAD-UHFFFAOYSA-N	280.322	3.458	30	40	CGEB	
COc1cccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)c1	59248782	YRXQYHPFOOCIIA-MBNTZHJCSA-N	299.326	3.298	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)C(c1ccccc1)c1ccccc1	58017548	YWBWMTVDTJJEFB-HNNXBMFYSA-N	292.382	3.437	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)CC1CCCCC1	45250309	BIRSDNKJVGXAQA-UHFFFAOYSA-N	270.376	3.487	30	40	CGEB	
C=C1C[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1	104680444	SOTSFXDDUMIQCC-NXEZZACHSA-N	296.153	3.449	30	40	CGEB	
Cn1cc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cn1	6276441	NMCXIPYGNDKXND-BJMVGYQFSA-N	295.386	3.307	30	40	CGEB	
O=C(O)c1cc(N/N=C/c2ccccc2O)ccc1Cl	4921620	NQTZGAVKSIJUBJ-LZYBPNLTSA-N	290.706	3.190	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1csc(C)n1	8718270	KYMJXCGVXFWFPI-AWEZNQCLSA-N	285.372	3.204	30	40	CGEB	
C=CCOCCCC(=O)Nc1c(F)cccc1NC1CC1	89893996	XIKCRLJOHCINHP-UHFFFAOYSA-N	292.354	3.321	30	40	CGEB	
C(=N\c1ccc2c(c1)OCO2)\c1ccc(N2CCCC2)o1	408850384	MPETWKXHFHLRSF-YVLHZVERSA-N	284.315	3.359	30	40	CGEB	
N#Cc1cnn(-c2ccc(Cl)cc2)c1Br	72190419	RLAGOFVAPNRILH-UHFFFAOYSA-N	282.528	3.160	30	40	CGEB	
C[C@H](c1ccccc1Cl)[S@@](=O)CCCC#N	195567899	PIQNVECNLFRPRF-HWPZZCPQSA-N	255.770	3.453	30	40	CGEB	
O=CCCc1cc(Br)cc(OC(F)(F)F)c1	228960276	CGOMMKCCKVDQQQ-UHFFFAOYSA-N	297.070	3.479	30	40	CGEB	
C[C@@H](SCCCC#N)c1cn(-c2ccccc2)nn1	190975894	LWTPIZNIZUXIKK-GFCCVEGCSA-N	272.377	3.365	30	40	CGEB	
N#CC[C@H](Cc1nc2ccccc2[nH]1)C(F)(F)F	575423471	FNPZYIFWIVKUEM-MRVPVSSYSA-N	253.227	3.198	30	40	CGEB	
N#Cc1ccccc1Cn1cc(C#N)c2ccccc21	555470	ZLEHHPSNOSSLPA-UHFFFAOYSA-N	257.296	3.433	30	40	CGEB	
COc1cccc(/C=N/Nc2nc3ccccc3o2)c1OC	4966103	MVDXJBAVVIDWOY-LICLKQGHSA-N	297.314	3.291	30	40	CGEB	
Cc1cccc(C)c1NC(=O)c1ccc(C#N)cc1	24583	WCYGFKGXRWTJHQ-UHFFFAOYSA-N	250.301	3.427	30	40	CGEB	
CO[C@H]1C=C(C)C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340786	IJAYSYATJRPHJQ-GJZGRUSLSA-N	297.314	3.077	30	40	CGEB	
N#Cc1c(N2CCCC2)nsc1NCc1ccccc1	1644144	VHEWDTRKTBBPOH-UHFFFAOYSA-N	284.388	3.227	30	40	CGEB	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	3874031	KMPWYEUPVWOPIM-RAKLQZGLSA-N	294.398	3.165	30	40	CGEB	in-vitro
Cc1ccc(C#N)cc1NC(=O)NCc1cccs1	58453629	SBRQIQMCECABBK-UHFFFAOYSA-N	271.345	3.250	30	40	CGEB	
O=C(/C(=N/O)c1ccc(Cl)cc1)c1ccccc1	104138471	FHODHVXMGYXGGR-DTQAZKPQSA-N	259.692	3.401	30	40	CGEB	
N#CCOC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1	3329390	LPJKFFMIPVVHGN-UHFFFAOYSA-N	299.713	3.251	30	40	CGEB	
N#CCCN1CCC(c2c[nH]c3ccccc23)CC1	12899660	LUQIQVASQFYKIX-UHFFFAOYSA-N	253.349	3.261	30	40	CGEB	
Cc1ccc(C(=O)O/N=C2/CCCc3occc32)cc1	6211611	SFYWQQYLZYRHPF-VKAVYKQESA-N	269.300	3.485	30	40	CGEB	
N#CCC(=O)Nc1ccc(C(F)(F)F)cc1Cl	83457563	SLSBATOYFHKYCD-UHFFFAOYSA-N	262.618	3.211	30	40	CGEB	
CN(c1ccccc1)C1CCN(c2ncccc2C#N)CC1	69588347	ZMTDCQSUOSHGIJ-UHFFFAOYSA-N	292.386	3.058	30	40	CGEB	
N#CCNc1nc(-c2ccccc2)nc2ccccc12	95946022	VOWWDUZWZKESAQ-UHFFFAOYSA-N	260.300	3.232	30	40	CGEB	
CCc1c(Br)cc(C#N)n1-c1ccncc1	225306409	ZRDVTLLHEWOTSY-UHFFFAOYSA-N	276.137	3.069	30	40	CGEB	
CCCc1ccc(C2(C#N)CC(OC)(OC)C2)cc1	96509052	AFLVGTKZWJPVML-UHFFFAOYSA-N	259.349	3.183	30	40	CGEB	
Oc1ccc(C=Nc2cccc3cccnc23)c(O)c1	254458214	RCLGTHAEYIXCGV-UHFFFAOYSA-N	264.284	3.397	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1sccc1-c1ccccc1	39607268	QUNNCEDRCKDKEM-JTQLQIEISA-N	257.314	3.484	30	40	CGEB	
O[C@@H](c1cc(C(F)(F)F)ccc1F)C(F)(F)F	84933503	NVBQXIJZNVDWLG-ZETCQYMHSA-N	262.124	3.440	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc2c1=O	17002353	DCVGTFPDLUPFRQ-ZHACJKMWSA-N	275.307	3.424	30	40	CGEB	
O=[N+]([O-])c1c(/C=N/c2ccccc2F)ccc2c1OCO2	70702	UDHKFKWJLYQBPZ-FRKPEAEDSA-N	288.234	3.213	30	40	CGEB	
CCCc1n[nH]c(S[C@H](C#N)Cc2ccc(C)cc2)n1	31795538	XHGSJNYUMLNMBX-ZDUSSCGKSA-N	286.404	3.293	30	40	CGEB	
COc1ccc([C@H](CC#N)c2ccc3c(c2)OCO3)cc1	536103	MEZQPVORNYLJSC-HNNXBMFYSA-N	281.311	3.469	30	40	CGEB	
C[C@H]1CS/C(=N\c2cccc(C(F)(F)F)c2)N1	4262875	KTRPOKUCUNGELK-ZETCQYMHSA-N	260.284	3.418	30	40	CGEB	
O=C(O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1	100445169	XGBLQZWIQKMZAJ-KTKRTIGZSA-N	285.274	3.332	30	40	CGEB	
C=CCNC(=O)Nc1nc2ccc(OCC)cc2s1	2171248	YAODOGMTWKRGAV-UHFFFAOYSA-N	277.349	3.003	30	40	CGEB	
Cc1ccsc1C(=O)OCCOc1ccc(C#N)cc1	10647463	ZLKZPHJCUWTUNP-UHFFFAOYSA-N	287.340	3.164	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2)c1	12758079	YHVGULKGLBQSIG-UHFFFAOYSA-N	287.322	3.106	30	40	CGEB	
COC(=O)[C@@H](N[C@@H](C)c1ccc(C)o1)c1cccc(C#N)c1	97111241	ZHWPGHDNSBKGTH-LRDDRELGSA-N	298.342	3.025	30	40	CGEB	
CC(C)C(=O)O/N=C/c1c(Cl)n(C)c2ccccc12	4052050	XXODPMLPVQBWQQ-LZYBPNLTSA-N	278.739	3.365	30	40	CGEB	
CCc1cc2c(=O)n(CC)c(SCCC#N)nc2s1	9385137	ZNCGQCTWJBUGSO-UHFFFAOYSA-N	293.417	3.046	30	40	CGEB	
CC1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1	6668113	YVBPTSCKCRTGHO-QGZVFWFLSA-N	263.425	3.460	30	40	CGEB	
C[C@@H]1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1	19708278	AQVVNDBOOJFKHM-SNVBAGLBSA-N	281.334	3.466	30	40	CGEB	
COc1ccccc1/C(C)=C/C(=O)N(CCC#N)C(C)C	66645619	AJICTBSUKAAUMT-WYMLVPIESA-N	286.375	3.249	30	40	CGEB	
C=CCOc1ccc(C(=O)N(C)[C@H](C)c2ccccn2)cc1	68001483	DPIDFQJCZFDARV-CQSZACIVSA-N	296.370	3.480	30	40	CGEB	
C=C(Br)Cc1ccc(OC(C)=O)cc1	85650718	JOLGAUZYGHOPNC-UHFFFAOYSA-N	255.111	3.063	30	40	CGEB	
O=C1C=C2c3cc(Cl)c(O)cc3C[C@@]23CC[C@@H]1C3	66346700	ZIOXDCFIRHKCBM-GLEZIHRCSA-N	260.720	3.354	30	40	CGEB	
C=CCOc1cc2oc(C(=O)O)cc2cc1Br	72219743	IYLNLZPCQYQKFH-UHFFFAOYSA-N	297.104	3.458	30	40	CGEB	
N#Cc1c(NC(=O)c2cccs2)cn2ccccc12	32603979	DLZSIYVHFZHYSD-UHFFFAOYSA-N	267.313	3.125	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)Nc1ccc(OCC2CC2)cc1	86295846	YKZLHEVSCKJCCL-GFCCVEGCSA-N	287.363	3.241	30	40	CGEB	
CCO/C=C/C(=O)c1ccc(Br)cc1	82545908	MDERKDMBOFSHGB-BQYQJAHWSA-N	255.111	3.182	30	40	CGEB	
COC(=O)[C@@H]1O[C@@]1(c1ccccc1)c1ccc(C)cc1C	91353040	PKTDWCZEQBLOLA-WMZOPIPTSA-N	282.339	3.119	30	40	CGEB	
N#Cc1cnn(C2CCCCC2)c1Br	242592382	OSIGQBYITPVNTG-UHFFFAOYSA-N	254.131	3.022	30	40	CGEB	
C=C(Br)CSc1nnc(-c2ccc[nH]2)o1	48834210	CKSKJASTFQGQDD-UHFFFAOYSA-N	286.154	3.065	30	40	CGEB	
C/C(=C/CO[C@H]1CCCCO1)CC[C@H]1OC1(C)C	5022819	FMBZWMIOKDYASM-CUSVYIHLSA-N	254.370	3.434	30	40	CGEB	
O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccccc1O	33376637	JIPHTRVDCNBHOR-HJWRWDBZSA-N	269.256	3.197	30	40	CGEB	
COc1cc(C)c(NC(=O)C2(C#N)CCCC2)cc1OC	20962287	HEZQAWKBFKXISB-UHFFFAOYSA-N	288.347	3.035	30	40	CGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCC1	24013471	XVKJLURQFKKCRL-UHFFFAOYSA-N	262.312	3.071	30	40	CGEB	
C=CC[C@@H](O)c1c(-c2ccccc2)nn(C)c1Cl	1392065	OLUVSIPIGCVJJY-LLVKDONJSA-N	262.740	3.350	30	40	CGEB	
N#Cc1cccnc1NC[C@H]1CCN(c2ccc(F)cc2)C1	57151326	UNWHYXAPZLVIGG-CYBMUJFWSA-N	296.349	3.031	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2c(c1)CCO2	12538564	ICXKDEIIJZVSPN-UHFFFAOYSA-N	281.271	3.145	30	40	CGEB	
CCN(CC)CC#C[C@](O)(c1ccccc1)C1CCCC1	4832219	KVFHDCLVCIXBDE-IBGZPJMESA-N	285.431	3.410	30	40	CGEB	
CCc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1	19909677	JSQJYRANLSFUKX-VAWYXSNFSA-N	280.323	3.211	30	40	CGEB	
N#Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1	8881319	RGEGKZQOANEIAL-XVNBXDOJSA-N	291.306	3.226	30	40	CGEB	
Cc1cc(Br)cc(C#N)c1OC(C)C	225286898	IABJMFBVCFNGRL-UHFFFAOYSA-N	254.127	3.416	30	40	CGEB	
O=C(O)c1ccc(/C=C2\COc3ccccc3C2=O)cc1	5130585	CGMWNDIVXUSEJG-UKTHLTGXSA-N	280.279	3.044	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1Nc1ccc(Cl)cc1	5944959	QWPSSFODOYNRHA-IDTRSOFZSA-N	250.729	3.381	30	40	CGEB	
C=C(C)CN(CC)Cc1nc(O)c2ccc(Cl)cc2n1	23624618	JEWOJQBASDXURC-UHFFFAOYSA-N	291.782	3.387	30	40	CGEB	
C=CCOc1ccc(C(=O)NOCc2ccccc2)cc1	30114013	OTYBXPFTRJJKHO-UHFFFAOYSA-N	283.327	3.113	30	40	CGEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2	102196862	VQEPEYAAGGUCSA-SHPPOPEUSA-N	268.360	3.113	30	40	CGEB	
C#Cc1cccc(NC(=O)c2cc3c(C)nn(C)c3s2)c1	23359619	WWIYBPOGBCHGMK-UHFFFAOYSA-N	295.367	3.177	30	40	CGEB	
C[C@H](Oc1c(Cl)cccc1Cl)C(=O)/C=C/N(C)C	1404176	AHZPESLRRNYVFQ-FLOXNTQESA-N	288.174	3.405	30	40	CGEB	
CCOC(=O)[C@@H](C)/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366711	GEGBQHOGUACZJJ-BRRRUQAJSA-N	264.365	3.137	30	40	CGEB	
CCC(=O)/C=C1\Nc2ccccc2N\C1=C/C(=O)CC	8573183	NNBBOPFDPXYIGU-VULZFCBJSA-N	270.332	3.250	30	40	CGEB	
Cc1ccc2c(c1)OC(=O)/C(=C/C(=O)c1cccs1)N2	102883783	VETKPSYWTLWFGM-FLIBITNWSA-N	285.324	3.154	30	40	CGEB	
CCCCNC(=O)Nc1sc(C)c(CC)c1C#N	27921133	TZVCDMLTVMTUCX-UHFFFAOYSA-N	265.382	3.412	30	40	CGEB	
CN(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1	13756764	XRODPPRFVJSLBS-VBKFSLOCSA-N	292.338	3.097	30	40	CGEB	
C#Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1	15566267	PJLKVLLODUSBKS-UHFFFAOYSA-N	274.323	3.330	30	40	CGEB	
Cc1ccc2[nH]c(C)c(CC(=O)N(C)C3(C#N)CCC3)c2c1	71833100	BPZOZIDSXSGTRF-UHFFFAOYSA-N	295.386	3.232	30	40	CGEB	
COc1cc(-c2nc3cc(C#N)ccc3[nH]2)ccc1[N+](=O)[O-]	92198507	MFPNNUJPLCPACO-UHFFFAOYSA-N	294.270	3.018	30	40	CGEB	
C=CCn1c2cc(C)sc2c2cnn(CCC)c(=O)c21	72334529	BHPJOYIMPZGEBR-UHFFFAOYSA-N	287.388	3.317	30	40	CGEB	
C=CCOC(=O)c1ccc(OCc2cccnc2)cc1	216843972	DFCFLRVGHHORNM-UHFFFAOYSA-N	269.300	3.003	30	40	CGEB	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NO	226290606	UJBGKGDNEGFISP-SOFGYWHQSA-N	263.680	3.119	30	40	CGEB	
CCCC[C@@H](O)C#Cc1ccccc1OC(F)(F)F	95633948	UEEDIAFMCMBASI-GFCCVEGCSA-N	272.266	3.488	30	40	CGEB	
C=C(Cl)C[S@@](=O)Cc1csc(C(C)C)n1	72230586	NHBXZYHLWSXZEB-HNNXBMFYSA-N	263.815	3.268	30	40	CGEB	
C=CCCCCCCCC/C=C/C[C@@H](O)C[C@H](O)CO	72320373	XGZOTDFONIAWEC-SFDDJJRUSA-N	284.440	3.344	30	40	CGEB	biogenic,in-vitro
CCOc1ccc(/N=C/c2ccc(NC(C)=O)cc2)c(O)c1	16926660	OUFAIQIZLIEULE-WOJGMQOQSA-N	298.342	3.500	30	40	CGEB	
CC(C)[C@H]1CC[C@H](C)c2c1nc(Cl)c(C(N)=O)c2C#N	78549725	YFWVPBLBEIWGHX-DTWKUNHWSA-N	291.782	3.342	30	40	CGEB	
O=C(/C=C/c1ccncc1)c1cc(Cl)ccc1O	4821670	OXGJWTBAFKSYOI-HNQUOIGGSA-N	259.692	3.337	30	40	CGEB	
C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C	3017388	WHSWXENYXJYIPH-JARNTUPDSA-N	287.281	3.117	30	40	CGEB	
C=CCNC(=O)Nc1ccc(C)cc1Br	43328516	QFOUDNBEUIKQFR-UHFFFAOYSA-N	269.142	3.065	30	40	CGEB	
COc1ccc(/C=N/NCc2ccccc2Cl)cc1	8811311	FZKWGTSCMPPOFP-LICLKQGHSA-N	274.751	3.472	30	40	CGEB	
O/C(CN1CCCC1)=N\c1nc(-c2ccccc2)cs1	49538661	XGMRXLUTZSFRFV-UHFFFAOYSA-N	287.388	3.494	30	40	CGEB	
O=C(O)c1ccc(N/N=C/c2ccnc3ccccc23)cc1	5556552	DXWGKCVPDCCDQP-YBFXNURJSA-N	291.310	3.379	30	40	CGEB	
CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O	4864193	UYLHZCMBDAICHZ-LICLKQGHSA-N	296.330	3.113	30	40	CGEB	
N#CC1(C(=O)Nc2cccc([N+](=O)[O-])c2)CCCCC1	44385663	YVHWTAFKAFNAFU-UHFFFAOYSA-N	273.292	3.007	30	40	CGEB	
CCSCC[C@H](C)N(C)C(=O)C1(C#N)CCCC1	188919391	CLMWRYGZSNNERA-LBPRGKRZSA-N	268.426	3.060	30	40	CGEB	
C[C@H](C#N)Sc1nc2cc(Cl)ccc2n1C	44049932	HETMZRFKTWNJNK-SSDOTTSWSA-N	251.742	3.231	30	40	CGEB	
CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16889941	WRPKOQRMGLEOOF-XYOKQWHBSA-N	266.257	3.091	30	40	CGEB	
C[C@@H](CC/N=C\c1ccccc1O)/N=C/c1ccccc1O	16890822	DBLMGXQSGABYJB-XEDDFCNNSA-N	296.370	3.414	30	40	CGEB	
N#CCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N	19831054	FZLVVKJYXRJMRX-UHFFFAOYSA-N	297.387	3.071	30	40	CGEB	
N#CCOC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl	3364961	GPVMSIHWPUADPL-UHFFFAOYSA-N	299.928	3.376	30	40	CGEB	
N#CC1(c2ccccc2)CCN(c2ncc(Cl)cn2)CC1	1888904369	HXOBDPRBAVEPRI-UHFFFAOYSA-N	298.777	3.192	30	40	CGEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC	272550	DSLDSOQPUFCHSI-UHFFFAOYSA-N	264.332	3.272	30	40	CGEB	
C=CCNCc1cc(Cl)c(OCC)c(OCC)c1	8253876	BIHZKIHEMLILGR-UHFFFAOYSA-N	269.772	3.413	30	40	CGEB	
C#CCOc1ccccc1/C=N/NCc1ccccc1Cl	8811748	KNZJLBZUZPVIOW-DEDYPNTBSA-N	298.773	3.476	30	40	CGEB	
CCN(CCC#N)Cc1ccc(Br)s1	48584569	ZQBNXNYFBXKHRM-UHFFFAOYSA-N	273.199	3.246	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2ccc(F)cc2)c1	49903766	UVQRLMUYYZYLBI-ZDUSSCGKSA-N	298.317	3.155	30	40	CGEB	
Sc1nncn1/N=C/c1ccc(-c2ccccc2)cc1	7012946	PPISELNVJVPJFQ-LICLKQGHSA-N	280.356	3.116	30	40	CGEB	
Cc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1	16309383	FBLPQUFEFNKSRN-UVTDQMKNSA-N	263.296	3.213	30	40	CGEB	
C[C@H](C1CC1)N(CCC#N)Cc1nc2c(F)cccc2[nH]1	71897155	JOOXCRBZSVCYPM-LLVKDONJSA-N	286.354	3.216	30	40	CGEB	
N#CC(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]	3845600	IYERTBJQMSZVJK-UHFFFAOYSA-N	283.243	3.158	30	40	CGEB	biogenic
C(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1	34049536	ONNGGLJSLBGWLB-UHFFFAOYSA-N	280.330	3.276	30	40	CGEB	
CC[C@@H]1CCCCN1c1nn(-c2ccc(F)cc2)nc1C#N	256046413	FTBRUXGOBBXNMD-CYBMUJFWSA-N	299.353	3.047	30	40	CGEB	
CCOC(=O)c1ccc(/N=C(\NC)c2ccccc2)cc1	17123654	HUZVXVRQEVACQJ-UHFFFAOYSA-N	282.343	3.161	30	40	CGEB	
N#CC1(C(=O)Nc2cccc(Cl)c2Cl)CC1	156837658	HSJCNKDGCWTNEQ-UHFFFAOYSA-N	255.104	3.236	30	40	CGEB	
C=C1[C@H](OC(C)=O)CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	252677798	ZWIVVTOKXTZAOT-DLTWYDFYSA-N	280.408	3.462	30	40	CGEB	biogenic,in-vitro
COc1ccc(/C=N\Nc2nc3ccccc3[nH]2)c(OC)c1	12419933	JXAQHAIRDVJFQC-YVLHZVERSA-N	296.330	3.026	30	40	CGEB	
COc1ccccc1CCC(=O)Nc1sccc1C#N	14626492	YLRHROCNKZMZSB-UHFFFAOYSA-N	286.356	3.200	30	40	CGEB	
COc1ccc([C@@]2(C#N)CCC(=O)N2c2ccccc2)cc1	532737	RXFDZKFLKIOXDN-SFHVURJKSA-N	292.338	3.241	30	40	CGEB	
CCS/C(=N\Nc1ccccc1Cl)C(C)=O	103608967	WKISNXQJHRBRPM-KAMYIIQDSA-N	256.758	3.408	30	40	CGEB	
C#CCC1(C(=O)NCCOc2ccc(C)cc2)CCCCC1	97105277	OUFPHBGIPRRRPR-UHFFFAOYSA-N	299.414	3.464	30	40	CGEB	
F[C@H]1O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100483875	PVWZPUCUQYDJMI-NHYDCYSISA-N	298.051	3.446	30	40	CGEB	
N#Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1	409099550	OHZKFEABIFGGSM-XSFVSMFZSA-N	291.354	3.145	30	40	CGEB	
Cc1n[nH]c([C@@H](Nc2ccc(C#N)c(Cl)c2)C(C)C)n1	89497054	VMZGEJLGAMXDQS-ZDUSSCGKSA-N	289.770	3.447	30	40	CGEB	
Cc1ccc(C)c(N/N=C2/C(=O)Nc3ccccc32)c1	46589036	OTSAHOSFWNIJDR-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
N#Cc1ccccc1-c1cncc(Br)c1	222083512	WBVBALOLTSANKJ-UHFFFAOYSA-N	259.106	3.383	30	40	CGEB	
C=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccs3)C2)C1	96048186	ZPDXWRGBFHNNDK-ZBFHGGJFSA-N	293.432	3.074	30	40	CGEB	
CO[C@@H](/C=N\OC(=O)c1ccccc1)c1ccccc1	5437846	FCXBFMQXQXAZFH-ZKMNFCBKSA-N	269.300	3.217	30	40	CGEB	
Brc1cccc(/C=N/N=C/c2ccco2)c1	1709372	COGCHNSKKKYONQ-VOMDNODZSA-N	277.121	3.495	30	40	CGEB	
COc1cc(OC)c(OC)cc1CNc1ccccc1C#N	20828300	BRISBVNQBVQRHZ-UHFFFAOYSA-N	298.342	3.196	30	40	CGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)[C@H]1CCCO1	32907500	LBTYECVMWREIFR-MRXNPFEDSA-N	297.379	3.265	30	40	CGEB	
N#Cc1cccnc1NCCc1cccc2cccnc12	25323043	XJPFRKOYMJVQAR-UHFFFAOYSA-N	274.327	3.156	30	40	CGEB	
CCCCSN(C)C(=O)O/N=C(\C)SC	51230799	XSJAUWZEJURQOJ-CSKARUKUSA-N	250.389	3.200	30	40	CGEB	
CN(C)c1ccc(/C=C2/COc3ccccc3C2=O)cc1	38206379	LNRGWJPLWJSMSG-KAMYIIQDSA-N	279.339	3.411	30	40	CGEB	
COc1ccc(C(=O)OCc2ccc(C#N)cc2)c(F)c1	6113443	ULJHYAICKYSMQU-UHFFFAOYSA-N	285.274	3.063	30	40	CGEB	
C[C@H](C#N)CNC(=O)C1(Sc2ccccc2)CCCC1	71909768	JRPFLTUZGTWIJO-CYBMUJFWSA-N	288.416	3.367	30	40	CGEB	
Clc1ccc(N/N=C/C2=Cc3ccccc3OC2)nn1	84579337	FNDHOKRQZDYOHY-LZYBPNLTSA-N	286.722	3.004	30	40	CGEB	
COc1ccc(/C=C2/COc3c(C)cccc3C2=O)cc1O	63279347	OVTYVAMPDQEQOZ-JYRVWZFOSA-N	296.322	3.368	30	40	CGEB	
C#Cc1cccc(NC(=O)CCOCc2ccccc2)c1	48333338	JGHQACCEHCKOPI-UHFFFAOYSA-N	279.339	3.213	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC[C@@H]2CCCC[C@H]21	230103707	DUVHOKXICRQEBV-LASYDYTLSA-N	262.397	3.270	30	40	CGEB	
N#CCC[C@@H](C#N)Cn1ncnc1-c1ccccc1Cl	96435832	WQFKQZWSQXQJOD-NSHDSACASA-N	285.738	3.042	30	40	CGEB	
Cc1ccc2cccc(B3OC(C)(C)C(C)(C)O3)c2c1	725325760	KTPXEJRTRUKHBW-UHFFFAOYSA-N	268.165	3.447	30	40	CGEB	
N#Cc1ccc(OCCO/N=C/c2cccs2)cc1	47823725	QQTPKAQGODWQFM-LFIBNONCSA-N	272.329	3.049	30	40	CGEB	
C/C(=N/Nc1nc2ccccc2[nH]1)c1ccccc1O	5070703	KQCBWGOEINFAPB-ZDLGFXPLSA-N	266.304	3.105	30	40	CGEB	
O=[N+]([O-])c1ccccc1S/N=C/c1ccccc1O	17021626	SYZQVCTZKHWQJS-NTEUORMPSA-N	274.301	3.427	30	40	CGEB	
COc1ccc(C)cc1NC(=O)c1ccc(C#N)cc1	3567263	VKYJBTJKODBSQE-UHFFFAOYSA-N	266.300	3.128	30	40	CGEB	
COc1cccc(/C=N/c2cccc(C#N)c2)c1O	298065	RQHQRUHEOWGUEU-LICLKQGHSA-N	252.273	3.023	30	40	CGEB	
N#CCN(Cc1ccccc1C(F)(F)F)C1CC1	52045952	YQGASRTUPOWCEA-UHFFFAOYSA-N	254.255	3.193	30	40	CGEB	
Cc1c(Cl)cccc1NN=C1C(=O)CC(C)(C)CC1=O	68716	ZJEPLICIFQPGFA-UHFFFAOYSA-N	292.766	3.375	30	40	CGEB	
CC1=NOC(=O)[C@H]1/N=N/c1ccc(Br)cc1C	104243235	IZQOBHMMIREQRN-NJERVBSYSA-N	296.124	3.143	30	40	CGEB	
Cc1cccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)c1	108242324	LSJDUTADBCIKBD-RCCKNPSSSA-N	275.315	3.211	30	40	CGEB	
COC1=C(C(=O)/C=C/c2ccco2)C(=O)CC(C)(C)C1	104832409	BYXVXYJKOSVNRY-VOTSOKGWSA-N	274.316	3.152	30	40	CGEB	
O=C1C=C2c3cc(Cl)c(O)cc3C[C@]23CC[C@H]1C3	66346704	ZIOXDCFIRHKCBM-VXJOIVPMSA-N	260.720	3.354	30	40	CGEB	
Cc1cccc(N/N=C(\C#N)c2nc3ccccc3n2C)c1	6567091	CKJIAYNFRPZHAR-RCCKNPSSSA-N	289.342	3.222	30	40	CGEB	
CCCCC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC	4764076	ZJLHQWGPVWXKME-TZMCWYRMSA-N	252.354	3.281	30	40	CGEB	
Oc1cccc(/C=N/Nc2ccc3ccccc3n2)c1O	5688001	PGDJPVIWDPLCQV-LICLKQGHSA-N	279.299	3.092	30	40	CGEB	
N#Cc1ccccc1COC(=O)C1(c2ccccc2)CC1	7542821	PWUUOUHAXGNTGV-UHFFFAOYSA-N	277.323	3.333	30	40	CGEB	
CCCCCCCCCCNC(=O)C(=O)NCC(C)C	408706812	FCAMOIJPJHFPBS-UHFFFAOYSA-N	284.444	3.016	30	40	CGEB	
CCCNc1ccc(C#N)cc1NC(=O)c1cscn1	75092617	SFVZHOCRLQPGSL-UHFFFAOYSA-N	286.360	3.089	30	40	CGEB	
C#CCOc1cccc(/C=N\c2ccc(OC)cc2)c1	409216245	JCNXWOPWCSEPJT-AQTBWJFISA-N	265.312	3.458	30	40	CGEB	
N#Cc1nc(-c2ccccc2)oc1N1CCCCCC1=O	35671856	ILIFWEAAUKWSHO-UHFFFAOYSA-N	281.315	3.120	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2cccc([N+](=O)[O-])c2)C1=O	409179179	QGFXXWXHUOIKFV-QLWWJYNRSA-N	260.293	3.280	30	40	CGEB	
Cc1ccc(S(=O)(=O)n2cc(C#N)c3ccccc32)cc1	34442201	YOJALYJLDVCKRE-UHFFFAOYSA-N	296.351	3.058	30	40	CGEB	
N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1	215892716	IZICIDBAFGBQMG-LALPHHSUSA-N	292.342	3.026	30	40	CGEB	
CCCCCCCCC(=O)N1C[C@H](C)O[C@@H](C)C1	95751768	VUDLVSGHJABCPE-KBPBESRZSA-N	255.402	3.373	30	40	CGEB	
C=CCCCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C	98177453	MSPCNVVEYFELRP-LLVKDONJSA-N	285.384	3.347	30	40	CGEB	
F[C@@H](C(F)(F)F)C(F)(F)OCCOCC(F)(F)F	1083806955	FLFVZKUTDAUZJX-BYPYZUCNSA-N	294.113	3.075	30	40	CGEB	
N#CC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1	61585009	OGWNOQATFKMNHI-UHFFFAOYSA-N	282.265	3.081	30	40	CGEB	
N#CCCN(Cc1ccc(C#N)cc1)Cc1ccco1	96970449	IAWRNGNTVBDNQI-UHFFFAOYSA-N	265.316	3.067	30	40	CGEB	
CN1CCC(=NNc2nc(-c3ccccc3)cs2)CC1	5675010	FAGPASGJAJUUAV-UHFFFAOYSA-N	286.404	3.304	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccccc1Cl	32796564	LWJKOGVYGBIETK-UHFFFAOYSA-N	298.773	3.413	30	40	CGEB	
COCC#CCOCSc1nc2ccccc2s1	3040369	VARFLAVHZIUDLL-UHFFFAOYSA-N	279.386	3.012	30	40	CGEB	
C[N+](C)(CC(=O)OCc1ccccc1)Cc1ccccc1	1898758	VCSQPCRKELEREH-UHFFFAOYSA-N	284.379	3.006	30	40	CGEB	
C/C(=N\Nc1cccc(C(=O)O)c1)c1cc(C)ccc1O	102950299	GTQSWLLHCCLPLF-GZTJUZNOSA-N	284.315	3.235	30	40	CGEB	
O=C1C=C(O)C=C/C1=C/C=C\C=C/c1ccc(O)cc1O	104047041	LCVZGTGLFCSBSA-VRKNDVPDSA-N	282.295	3.174	30	40	CGEB	
CCOC(=O)c1cccc(/N=C/c2cccc(OC)c2O)c1	5111069	ROBVDRAKHHIUPM-WOJGMQOQSA-N	299.326	3.328	30	40	CGEB	
C[C@H](C#N)OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3	8230910	NBFYJEKMFROBDS-SNVBAGLBSA-N	268.316	3.116	30	40	CGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1N1CCCCC1	225865322	WEQDVFBTNXDJSQ-UHFFFAOYSA-N	294.402	3.289	30	40	CGEB	
C#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C	36023022	IAAKUFFGGFOSEZ-RKVPGOIHSA-N	271.404	3.016	30	40	CGEB	
CC1(C)OB(c2ccc(-c3ccco3)cc2)OC1(C)C	169743706	PUCSCLCOEROOCP-UHFFFAOYSA-N	270.137	3.246	30	40	CGEB	
O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21	3637289	NIGIWYGQQJWVST-FMIVXFBMSA-N	252.269	3.051	30	40	CGEB	
CC(C)(C)Oc1ccccc1B1OC(C)(C)C(C)(C)O1	328578300	GXFKFUVOJBFFHL-UHFFFAOYSA-N	276.185	3.163	30	40	CGEB	
CC/C(Cl)=N\OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	73291826	DAJABQXEJOLMQY-NTEUORMPSA-N	289.650	3.245	30	40	CGEB	
Cc1cccc(-c2nc(C#N)c(N3CCCC3)o2)c1	551179	OTPDKFUEVUSUML-UHFFFAOYSA-N	253.305	3.122	30	40	CGEB	
COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2	566915	NXCKUQHMCRZBRY-UHFFFAOYSA-N	298.367	3.369	30	40	CGEB	
C#Cc1cccc(NCC(=O)Nc2ccccc2CC)c1	23901943	IDXABPRREHDGCD-UHFFFAOYSA-N	278.355	3.281	30	40	CGEB	
CCCCCCCOc1ccc(O)c(C#N)c1C#N	2022887	GGRHBZPQLRFEOU-UHFFFAOYSA-N	258.321	3.485	30	40	CGEB	
CC(=O)c1cc(C#N)c(S)nc1-c1ccccc1	6456873	BUCOWHNZGOLDQE-UHFFFAOYSA-N	254.314	3.112	30	40	CGEB	
COC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(C)=O	4579311	YHDKLRBHEMIDHZ-WEVVVXLNSA-N	273.115	3.139	30	40	CGEB	
Cc1ccc(N/C(S)=N\C[C@@H]2CCCO2)cc1C	5553485	FKZKVUKCZQXVJP-ZDUSSCGKSA-N	264.394	3.180	30	40	CGEB	
CC(C)N(CC#N)C(=O)c1scnc1C1CCCC1	95940047	SFNDMESDMUIKAB-UHFFFAOYSA-N	277.393	3.175	30	40	CGEB	
N#Cc1cc(Br)sc1Br	83255352	LUMVQVNVTYNDQS-UHFFFAOYSA-N	266.945	3.145	30	40	CGEB	
C=CC12CCN(CC1)[C@H]([C@H](O)c1ccnc3ccccc13)C2	255188567	KKAXKCAVAOUING-ZWKOTPCHSA-N	294.398	3.309	30	40	CGEB	
CCOc1ccc(NC(=O)O/N=C(\C)CC)cc1	255187278	CLVABDQJNOAHFR-XNTDXEJSSA-N	250.298	3.420	30	40	CGEB	
C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1	5001192	ZBOKCOVIFSSXFW-QGZVFWFLSA-N	281.311	3.072	30	40	CGEB	
O=C1/C(=C\c2ccccc2)CNC/C1=C\c1ccccc1	17175541	KPVTZSGWKGUMLH-MJZABRMRSA-N	275.351	3.326	30	40	CGEB	
Cc1ccc(CCOS(=O)(=O)c2ccc(C)cc2)cc1	1726708	DBLJZZQZTIXACJ-UHFFFAOYSA-N	290.384	3.251	30	40	CGEB	
C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1	26002555	RYWGNBFHIFRNEP-UHFFFAOYSA-N	266.296	3.399	30	40	CGEB	
c1ccc2c(c1)CC/C2=N/Nc1nc2ccccc2[nH]1	100465030	TWSNDEJJWBYJQM-UYRXBGFRSA-N	262.316	3.325	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	241996	RPCUEDMNDXRFJS-RQZCQDPDSA-N	282.299	3.124	30	40	CGEB	
Cc1onc(C#N)c1C(=O)Nc1cccc(C(F)(F)F)c1	3106066	URAWGRJUPWBENV-UHFFFAOYSA-N	295.220	3.126	30	40	CGEB	
N#Cc1cccc(NCc2nc(-c3ccsc3)no2)c1	58150622	XXUDIAYSUKVFBB-UHFFFAOYSA-N	282.328	3.282	30	40	CGEB	
O=C1CCc2cc(C(=O)/C=C/c3ccc(O)cc3)ccc2N1	58246336	WZAZIBJKMNOFEL-YCRREMRBSA-N	293.322	3.173	30	40	CGEB	
O=C1N/C(=N\N=C2CCCCC2)S[C@@H]1c1ccccc1	9189507	JEZROQYAFUWCFZ-CYBMUJFWSA-N	287.388	3.267	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ccccc1F	36806312	VLCMLWPTXNOEFD-ABAIWWIYSA-N	294.395	3.361	30	40	CGEB	
N#Cc1ccccc1CNc1ccc(C(=O)NC2CC2)cc1	46488970	KLDFXDMRNZOCHO-UHFFFAOYSA-N	291.354	3.063	30	40	CGEB	
C/C(=N/NC(=S)N/N=C(/C)C(C)(C)C)C(C)(C)C	4018016	FAFIDEKLSULXCI-TYPNBTCFSA-N	270.446	3.295	30	40	CGEB	
COc1cccc(/N=C2/C(=O)N3CCCc4cccc2c43)c1	13865085	OYHCPDZZUPPFEQ-KNTRCKAVSA-N	292.338	3.109	30	40	CGEB	
Cc1cccc(C)c1OCC(=O)OCc1ccccc1C#N	8561814	BSFUNVFTGRYOMW-UHFFFAOYSA-N	295.338	3.297	30	40	CGEB	
C#CCOC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1	226235259	NHWOCSZRMLQTPY-UHFFFAOYSA-N	276.295	3.020	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	5458066	XMHBSZAFQRSPSP-NSHDSACASA-N	268.291	3.188	30	40	CGEB	
O=C1C=C2CCCC[C@]23[C@@H]2C(=O)[C@@H](C4=C2CCCC4)[C@H]13	391546	VBRRZGIQBUMTMW-NBOOPKSLSA-N	268.356	3.371	30	40	CGEB	
O=C1C=C/C(=N/c2ccc3c(c2)Cc2ccccc2-3)O1	102815877	RYJOWVUPJVXLCQ-VLGSPTGOSA-N	261.280	3.401	30	40	CGEB	
Cc1cccc(C)c1NC(=O)COc1cccc(C#N)c1	3437108	KECSAOBXGLFCLX-UHFFFAOYSA-N	280.327	3.193	30	40	CGEB	
C#CCSc1nnc(-c2ccccc2Br)o1	6184794	YRCFWNOEALDJQG-UHFFFAOYSA-N	295.161	3.224	30	40	CGEB	
N#Cc1ccc(Nc2ccc(NC3CCOCC3)cc2)nc1	69571290	CMVWUTIVJWJEQE-UHFFFAOYSA-N	294.358	3.288	30	40	CGEB	
N#Cc1cccc(NC(=O)Nc2cccc3[nH]ncc23)c1	22996444	ISKLEMVXTXCCJE-UHFFFAOYSA-N	277.287	3.079	30	40	CGEB	
C=C(Cl)CNC(=O)CCCOc1ccccc1Cl	75142334	JBYKPMAJWYSSFP-UHFFFAOYSA-N	288.174	3.368	30	40	CGEB	
CCCc1nc(SCc2cccc(C)c2)nc(N)c1C#N	225892033	MSTRPMSAWDSIOJ-UHFFFAOYSA-N	298.415	3.484	30	40	CGEB	
CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2	225886179	BZCUKYPQQQHLES-JTQLQIEISA-N	299.330	3.434	30	40	CGEB	
CN(c1nn(-c2ccc(F)cc2)nc1C#N)C1CCCCC1	256048373	SNILKUCXDGFYPD-UHFFFAOYSA-N	299.353	3.047	30	40	CGEB	
Cc1cc(=O)c2cc(/N=C/c3ccc([N+](=O)[O-])o3)ccc2o1	16924583	WOFJXFQDCNCYPX-LZYBPNLTSA-N	298.254	3.353	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1	5677059	OVILSWZFRNZZKW-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1	3106064	FLSDNCCZQMDZDB-UHFFFAOYSA-N	279.130	3.267	30	40	CGEB	
CSC(=N)N/N=C/c1ccc(Cl)cc1Cl	6007507	SDJMGUHZMPUBLX-WLRTZDKTSA-N	262.165	3.215	30	40	CGEB	
CC(C)(C)c1ccc(OCn2cc(C#N)cn2)cc1	62701646	YXBNKEPRRAPWDS-UHFFFAOYSA-N	255.321	3.089	30	40	CGEB	
C[C@H](c1ccc(F)cc1)N(C)c1ccc(C#N)cn1	48399123	PNSGJTYGSROXMI-LLVKDONJSA-N	255.296	3.290	30	40	CGEB	
Cc1ccc2nc3c(c(C(=O)O[C@H](C)C#N)c2c1)CCCC3	3417142	GDNZQRXMCRKUNO-GFCCVEGCSA-N	294.354	3.491	30	40	CGEB	
CCOC(=O)Cc1csc(N/N=C\[C@@H]2CC=CCC2)n1	4482791	QUIXDZPIYWEBIU-PDICVPPASA-N	293.392	3.003	30	40	CGEB	
N#Cc1ccc(N[C@H]2CCOC3(CCCCC3)C2)nc1	98020523	WYJUCOMTMRNUGL-AWEZNQCLSA-N	271.364	3.247	30	40	CGEB	
CC(C)(NCc1cccc(C#N)c1)c1ccc2c(c1)OCO2	71792571	TZTYPSDBBPMKNH-UHFFFAOYSA-N	294.354	3.312	30	40	CGEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1ccoc1	408963317	ZCTIVZMESHACCA-KPKJPENVSA-N	288.303	3.310	30	40	CGEB	
Cc1ccc(NCC(C)(C)CCC#N)cc1S(C)(=O)=O	97051311	SGGILESKRMWOFA-UHFFFAOYSA-N	294.420	3.140	30	40	CGEB	
Cc1cc(C)nc(SCC(=O)[C@H](C#N)c2ccccc2)n1	28114555	VTVVXRPJROBPLI-CQSZACIVSA-N	297.383	3.062	30	40	CGEB	
C=C(C)C(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2	71281474	YUUVCLHQWBFWHE-UHFFFAOYSA-N	298.298	3.117	30	40	CGEB	
Nn1c(-c2ccccc2)cs/c1=N/N=C1CCCCC1	33752668	AWYCQUACHSCOGO-OBGWFSINSA-N	286.404	3.151	30	40	CGEB	
N#Cc1cccc2c1[C@@H]1C[C@H]2C=C1I	45071103	RWOHCUVWSCIQAT-WCBMZHEXSA-N	293.107	3.462	30	40	CGEB	
C[C@H](CC#N)N(C)C(=O)Nc1cccc(-n2cccc2)c1	86285596	GFMUSYXDNMWQDG-CYBMUJFWSA-N	282.347	3.243	30	40	CGEB	
CCc1ccc(N/N=C2\C(=O)Nc3c(C)cccc32)cc1	223731340	ZSHLZSMBIJVKNM-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
C=C(Cl)CN1CCC(C(=O)c2ccc(O)cc2)CC1	96483268	TYEDJIWZHFGNRM-UHFFFAOYSA-N	279.767	3.039	30	40	CGEB	
C[C@H]1CCCCN1CCCNc1snc(Cl)c1C#N	48546193	ALGLICJCZYNING-JTQLQIEISA-N	298.843	3.345	30	40	CGEB	
CCOc1ccc(/C=N/OC(=O)c2ccccc2)cc1	484688	IGLYUENYDKPTGL-SFQUDFHCSA-N	269.300	3.276	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2cc(OC)ccc2O)cc1	5003706	SXCVUHOMRYMCHH-WEVVVXLNSA-N	284.311	3.306	30	40	CGEB	
CCc1ccc2c(c1)/C(=N\Nc1ccccc1C)C(=O)N2	8445915	HBTOBKATVVXBFO-UHFFFAOYSA-N	279.343	3.326	30	40	CGEB	
N#CCCCOc1cccnc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	106647721	QASGUUGODBLWQI-MELADBBJSA-N	299.374	3.139	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@@H](c1ccco1)c1ccccc1OC	105384	IHPGYIFHMJXLSW-CJNGLKHVSA-N	299.326	3.123	30	40	CGEB	
N#C[C@H](C(=O)Nc1ccccc1)C(=O)c1ccccc1Cl	103504153	DUSBEVXWIWYFFS-ZDUSSCGKSA-N	298.729	3.301	30	40	CGEB	
CSC1=N[C@@H](c2ccccc2)C(C(C)=O)=C(C)N1C	6654883	GJIVHDVOSJVWKG-AWEZNQCLSA-N	274.389	3.255	30	40	CGEB	
Cc1cc(C)c2c(c1)/C(=N\Nc1nc(C)cc(C)n1)C(O)=N2	9283425	XONKZDRHOQSZCH-UHFFFAOYSA-N	295.346	3.128	30	40	CGEB	
O=C1/C(=N\O)c2ccc(Cl)cc2N1Cc1ccccc1	100756158	PQLOBMGQEXGMQB-VKAVYKQESA-N	286.718	3.065	30	40	CGEB	
c1ccc(CN(Cc2ccccc2)C[C@@H]2CO2)cc1	37390861	NJVDPMFWASDKDP-QGZVFWFLSA-N	253.345	3.088	30	40	CGEB	
N#Cc1ccc(OC(=O)/C=C/c2cccs2)cc1	3354107	PFTICWNGGSZUCH-BQYQJAHWSA-N	255.298	3.239	30	40	CGEB	
Cc1cccc(C(=O)N[C@@H](C#N)c2cccc(Cl)c2)n1	70036608	JXKAGFQPYHTIPJ-AWEZNQCLSA-N	285.734	3.038	30	40	CGEB	
COc1ccc(/C=N/OCc2ccccc2C#N)c(C)c1	408596505	ZTFSRAAQNSHWEP-YBFXNURJSA-N	280.327	3.426	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1	40139544	YGMGBHBEAQOCTK-JXMROGBWSA-N	282.295	3.320	30	40	CGEB	
C=CCOc1c(C(=O)O)sc(SC)c1Cl	96510997	CEFDRXRZKVRTRB-UHFFFAOYSA-N	264.755	3.386	30	40	CGEB	
N#Cc1cccc(Oc2ncc(C(=O)O)cc2Cl)c1	19397961	YMWNZTGWQLPKKU-UHFFFAOYSA-N	274.663	3.097	30	40	CGEB	
N#Cc1ccc(C(=O)NCc2ccc(F)cc2Cl)cc1	72331614	ZTLGARRIMPAZRH-UHFFFAOYSA-N	288.709	3.281	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1F	15331601	INSTZHXKTZCBOI-GFCCVEGCSA-N	298.317	3.412	30	40	CGEB	
CC(C)C[C@H](CN(C)C)C(=O)/C=C/c1ccccc1	1609892	JJRXVKWWTTYBNO-SIFUEBAJSA-N	259.393	3.493	30	40	CGEB	
Cc1ccc2nc(N3CCCCC3)c(C#N)cc2c1	19801450	HUWMLDZGYDTSFW-UHFFFAOYSA-N	251.333	3.405	30	40	CGEB	
CCc1cccc(C)c1NC(=O)CNc1cccc(C#N)c1	6250060	DHGAJUNTGXRCCM-UHFFFAOYSA-N	293.370	3.480	30	40	CGEB	
CN(CC#N)[C@@H](c1ccccc1)c1ccc(F)cc1	55174392	MJVOHNDBGBXGEZ-INIZCTEOSA-N	254.308	3.370	30	40	CGEB	
CN(C)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	2534474	OAFFGWRKXBLIDD-UHFFFAOYSA-N	261.140	3.328	30	40	CGEB	
O=C1CCCC(=O)C1=CNc1ccc(OC(F)(F)F)cc1	2550076	GQPIXGVKRLCIMJ-UHFFFAOYSA-N	299.248	3.203	30	40	CGEB	
CCO/N=C(/C)c1ccc(Oc2cnccn2)cc1	4108388	ALQZOXSNCLFPJW-BOPFTXTBSA-N	257.293	3.029	30	40	CGEB	
CCNc1oc(/C=C/c2cccc(OC)c2)nc1C#N	8227390	ZLNCOPXONGSIKT-BQYQJAHWSA-N	269.304	3.157	30	40	CGEB	
Cc1cccnc1[C@H](NC(=O)c1cccc(C#N)c1)C(C)C	79358077	GJHUUUXJSYCGBD-MRXNPFEDSA-N	293.370	3.389	30	40	CGEB	
CC[C@@H](C)n1nc(OCc2ccc(C)cc2)c(C#N)c1N	225833536	YQCVEFXSMVISKV-GFCCVEGCSA-N	284.363	3.195	30	40	CGEB	
CCCCCCCCCCCCC[C@@H](O)[C@H](N)CO	85892492	ZKLREJQHRKUJHD-HZPDHXFCSA-N	273.461	3.368	30	40	CGEB	
CO[C@H](C)c1nsc(N[C@@H](CC#N)c2ccccc2)n1	252484109	FOWJDKSMDHBMHK-PWSUYJOCSA-N	288.376	3.312	30	40	CGEB	
CC(=O)Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1	2062599	YYPAZJHIZBKNRK-CXUHLZMHSA-N	299.286	3.009	30	40	CGEB	
CCSc1[nH]c(=O)c(-c2cccs2)cc1C#N	16693641	RIZNVBDQYOONDH-UHFFFAOYSA-N	262.359	3.087	30	40	CGEB	
C[C@H]1CCC/C(=C/Nc2ccc(N(C)C)cc2)C1=O	3639227	XAPOXXKWXACDTJ-KLDSGFLGSA-N	258.365	3.438	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1	5569045	ZODMZGXPCXBOJS-RIYZIHGNSA-N	284.300	3.350	30	40	CGEB	
COc1ccc(CCN(C)Cc2ccc(C#N)cc2)cc1	125274520	YNGWMDOWSWCADP-UHFFFAOYSA-N	280.371	3.241	30	40	CGEB	
O=C1C(O)=C(C2CCCCC2)C(=O)c2ccccc21	1891	JBFUOGRCSLVENL-UHFFFAOYSA-N	256.301	3.458	30	40	CGEB	
N#CC1(N(O)C(=O)Nc2ccccc2)CCCCC1	4809102	TYHNFQJFODREFO-UHFFFAOYSA-N	259.309	3.136	30	40	CGEB	
N#CCCCCN1CCC[C@H]1C[C@H](O)c1ccccc1	76107619	HSSVFUURTMJIRB-IRXDYDNUSA-N	272.392	3.268	30	40	CGEB	
Cc1n[nH]c2c1[C@H](c1cccs1)C1=C(CCCC1=O)N2	15953042	JZFBCXGTJRQYPK-AWEZNQCLSA-N	285.372	3.344	30	40	CGEB	
CCCC1(C=O)CCN(C(=O)OC(C)(C)C)CC1	88385732	WBXKEXVOPZJMPT-UHFFFAOYSA-N	255.358	3.003	30	40	CGEB	in-vitro
N#CC1(c2ncc(Br)cc2Cl)CCC1	306180157	XTFUNVJXMZCWIQ-UHFFFAOYSA-N	271.545	3.443	30	40	CGEB	
COc1ccc(Sc2ccc(C#N)cn2)cc1OC	77231010	ASMIKCFHBJUUOK-UHFFFAOYSA-N	272.329	3.122	30	40	CGEB	
C[C@H]1CCCC[C@]1(C#N)NC(=O)OCc1ccccc1	96102467	PRIBRELKSQELBO-XJKSGUPXSA-N	272.348	3.385	30	40	CGEB	
CC[C@H]1CCCCN1c1nn(-c2cccc(C)c2)nc1C#N	256048191	RGUDTHHJMUGHTA-AWEZNQCLSA-N	295.390	3.216	30	40	CGEB	
COc1ccc(/N=C/c2ccc(OC)c(OC)c2)cc1	47443	CVLTWAVADRVOHE-GZTJUZNOSA-N	271.316	3.463	30	40	CGEB	
CCCN(CCC#N)C(=O)Nc1ccc(Cl)cc1	19691480	JYLCYJILXVWLSC-UHFFFAOYSA-N	265.744	3.498	30	40	CGEB	
CCN(CC)C(C)(C)C(=O)/C=C/c1ccc(OC)cc1	1607746	HWLBGGQBXUJSEJ-JLHYYAGUSA-N	275.392	3.398	30	40	CGEB	
C=C(C)CNC(=O)Nc1ccc(Oc2ncccn2)cc1C	156886734	RTHXHHCGJKSZDC-UHFFFAOYSA-N	298.346	3.275	30	40	CGEB	
C[C@@H](C#N)CN(C)C(=O)c1cc2c(s1)CCCCC2	42460144	SHQRHZDTYYNAHY-NSHDSACASA-N	276.405	3.249	30	40	CGEB	
O=[S@]1ON=C(c2ccccc2)N1c1ccccc1Cl	1736328	SJURJZRTYZTATF-LJQANCHMSA-N	292.747	3.117	30	40	CGEB	
Oc1ccc(Br)cc1/C=N\N=C/c1ccco1	8637388	GRIIXCQXBHLFGN-UOUVAZQYSA-N	293.120	3.201	30	40	CGEB	
Cc1cc(C)nc([C@H](C#N)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n1	110579405	OJFOHVHKHMORLV-ZQDZILKHSA-N	283.375	3.096	30	40	CGEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccccn2)ccc1Cl	13152261	XKCHGPCQCNUQJH-OVCLIPMQSA-N	276.683	3.089	30	40	CGEB	
N/C(=N\OCc1c(Cl)cccc1Cl)c1ccccn1	5280585	NHODROUMNDBPDW-UHFFFAOYSA-N	296.157	3.226	30	40	CGEB	
C#CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1	14228118	SMOKRYSRRGWIQE-UHFFFAOYSA-N	293.244	3.328	30	40	CGEB	
N#Cc1cccc(NC(=O)/C=C/c2ccccc2C#N)c1	9690802	LJRMIPHKBINCKT-CMDGGOBGSA-N	273.295	3.082	30	40	CGEB	
N#CCNC(=O)CSc1ccc(-c2ccccc2)cc1	69698219	IWUSBWMXRNJBDC-UHFFFAOYSA-N	282.368	3.085	30	40	CGEB	
COc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1	32609770	GLWHVZZGERVLMY-LBPRGKRZSA-N	280.327	3.058	30	40	CGEB	
C=CCn1cnnc1SCc1ccccc1Cl	39976140	FEMDBPUAYLEZSF-UHFFFAOYSA-N	265.769	3.410	30	40	CGEB	
N#Cc1cc2c(nc1OCc1ccccc1)CCCC2	43410275	LXJJPXZZQFTZHY-UHFFFAOYSA-N	264.328	3.411	30	40	CGEB	
C#CCOC[C@H]1CCCN(C(=O)[C@H](CC)c2ccccc2)C1	49031676	VIHAIMUEENCAEW-FUHWJXTLSA-N	299.414	3.069	30	40	CGEB	
Cc1ncsc1/C=C1/Cc2c(F)cccc2C1=O	96429863	ANPZOJJXNZLTPE-TWGQIWQCSA-N	259.305	3.413	30	40	CGEB	
CC1(C)OC(C)(C)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	5851714	FNTXJUPLFBNQBB-XFXZXTDPSA-N	275.304	3.135	30	40	CGEB	
c1ccc(CC/N=C2\c3ccccc3-n3cccc32)nc1	16952220	YIKMIWUEQZKHEU-CZIZESTLSA-N	273.339	3.266	30	40	CGEB	
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F	34343468	VZOWCSFBTSNJKX-UHFFFAOYSA-N	282.155	3.329	30	40	CGEB	
COc1cccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1	587079	UVTKJJBHCNIYAM-UHFFFAOYSA-N	295.254	3.139	30	40	CGEB	
CCOc1ccc([S@](=O)Cc2ccc(C#N)cc2)cc1	78987526	KBVFMEMNZXVFFW-FQEVSTJZSA-N	285.368	3.265	30	40	CGEB	
C=CCOc1ccc(CNCC(C)C)cc1OCC	6537888	XSQKZACPGMFBQP-UHFFFAOYSA-N	263.381	3.396	30	40	CGEB	
Cc1nnc(NCC[C@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C	107335862	YPPLNLHPBXIDHQ-IHRRRGAJSA-N	270.380	3.203	30	40	CGEB	
CC(=O)c1c(C)nc(C)nc1SCc1ccc(C#N)cc1	12820017	XBSYVVLCNGDNSB-UHFFFAOYSA-N	297.383	3.460	30	40	CGEB	
C#CCNc1ncnc2sc(-c3ccccc3)cc12	3418639	JQELUAJOTHUECK-UHFFFAOYSA-N	265.341	3.403	30	40	CGEB	
O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1	13118517	LVNLTLKEXZTLQO-OVCLIPMQSA-N	270.313	3.453	30	40	CGEB	
Cc1ccc(/N=C2/c3ccccc3C(=O)[C@@H]2[N+](=O)[O-])c(C)c1	4142497	RQQNXOXUASYLGS-BJYOTHFNSA-N	294.310	3.266	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1	4114697	QSCCDAGMEXKGHL-DHZHZOJOSA-N	278.311	3.468	30	40	CGEB	
N#C[C@H](C(=O)[C@H]1C[C@@H]1c1ccco1)c1nc2ccccc2[nH]1	84583241	OEDQHAXEBYHUPH-SDDRHHMPSA-N	291.310	3.136	30	40	CGEB	
CC1(C)CC(=O)C([C@H]2OC(=O)c3ccccc32)=C(O)C1	6661556	FPKJTAHGXYLASC-AWEZNQCLSA-N	272.300	3.099	30	40	CGEB	
COc1ccc(CN/C=C/C(=O)c2cccs2)cc1	409342896	GZSDEPPOVWXRRZ-CMDGGOBGSA-N	273.357	3.243	30	40	CGEB	
N#CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	72333509	HHPPKGTVSVWROB-UHFFFAOYSA-N	276.299	3.082	30	40	CGEB	
CCOC(=O)c1cccc(-n2c(C)cc(C=NO)c2C)c1	252605811	GMNKROBOAZONJO-UHFFFAOYSA-N	286.331	3.079	30	40	CGEB	
N#CCCOc1cc(F)c(Br)cc1F	95734206	BFLCMYNHPCBHOU-UHFFFAOYSA-N	262.053	3.020	30	40	CGEB	
C#CC(C)(C)N1C[C@@H](C)[C@@](O)(c2ccccc2)C[C@H]1C	38193261	IAAKUFFGGFOSEZ-IIDMSEBBSA-N	271.404	3.016	30	40	CGEB	
CS[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1	97144977	CTDIVIARZHHHLS-RYUDHWBXSA-N	277.349	3.162	30	40	CGEB	
COc1ccc(Cl)cc1/C=C\C=N/C(C)(C)CO	5030963	SUQXIVLLPFJNPY-XRGWHMLESA-N	267.756	3.204	30	40	CGEB	
Cc1nnc(NCCc2ccc(Cl)cc2)c(C#N)c1C	24052813	UOAXUEGPATZKRY-UHFFFAOYSA-N	286.766	3.273	30	40	CGEB	
C=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	39398987	FQZCPCVMRCVXQG-UHFFFAOYSA-N	270.298	3.013	30	40	CGEB	
CCCN(Cc1ccc(C#N)cc1)Cc1cc(C)no1	47740217	MYCPWVJZFCUXSQ-UHFFFAOYSA-N	269.348	3.267	30	40	CGEB	
CC1=CC[C@@H](C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100356327	MPCOEOHSCWFGBB-ZVNCQBAKSA-N	290.279	3.257	30	40	CGEB	
N#Cc1cccc(CNC[C@H](c2ccco2)N2CCCC2)c1	48301142	RUQOWIBDQHXJDH-QGZVFWFLSA-N	295.386	3.078	30	40	CGEB	
C=CCCO[C@@H](C)C(=O)Nc1nc(-c2ccco2)cs1	49341854	XZERFBFRNXFNIM-JTQLQIEISA-N	292.360	3.323	30	40	CGEB	
Cc1ccsc1C(=O)OCc1cccc(C#N)c1	5110279	OLFJHNNDCDYCJV-UHFFFAOYSA-N	257.314	3.285	30	40	CGEB	
CCCN(CC#Cc1cc(F)ccc1OC)CCC	95633672	IPKJMWAIGFDIKK-UHFFFAOYSA-N	263.356	3.308	30	40	CGEB	
COc1ccc(C2(c3ccc(OC)cc3)O[C@H]2C)cc1	1083811106	WYNFVPZLPXWSSK-LBPRGKRZSA-N	270.328	3.366	30	40	CGEB	
CN(/N=C/c1ccc(N(C)C)cc1)C(=S)c1ccccc1	5797715	KLHNTBIOGBJIFL-QGOAFFKASA-N	297.427	3.394	30	40	CGEB	
COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1	15016798	WPHKUMCSOVGQCK-GDNBJRDFSA-N	252.269	3.311	30	40	CGEB	
CCOC(=O)C1=C(C)O/C(=C\C=C\c2ccccc2)C1=O	17105771	GZQOXLMJMSNURP-KSMSJBKCSA-N	284.311	3.020	30	40	CGEB	
CCCCCNC=C1C(=O)CC(c2ccccc2)CC1=O	100584894	VIHAMZIPUTXQBZ-UHFFFAOYSA-N	285.387	3.366	30	40	CGEB	
COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1	145973	CVEOFOQULTXCSE-OVCLIPMQSA-N	268.268	3.017	30	40	CGEB	
COc1ccc([C@]2(C#N)CCC(=O)N2c2ccccc2)cc1	532738	RXFDZKFLKIOXDN-GOSISDBHSA-N	292.338	3.241	30	40	CGEB	
N#Cc1cccc2c1[C@@H]1C[C@@H]2C=C1I	101049030	RWOHCUVWSCIQAT-PSASIEDQSA-N	293.107	3.462	30	40	CGEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)SC1=S	13771051	AXXFISISNDZGMJ-XFXZXTDPSA-N	291.397	3.082	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccc(C)cc1)OCO2	409063577	CRUOXZARGKHZIU-MFOYZWKCSA-N	269.300	3.483	30	40	CGEB	
CCOc1ccc([C@H](NC(=O)CC#N)c2ccccc2)cc1	129656801	YTRBQJNKXGFXEO-GOSISDBHSA-N	294.354	3.205	30	40	CGEB	
C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(C)cc1)C2	96214723	NGVJQEPWXUQFJA-LJQANCHMSA-N	298.430	3.252	30	40	CGEB	
N#Cc1cc(C=C2OC(=O)c3ccccc32)ccc1F	1857775680	MMPHWTMMVPBHRZ-UHFFFAOYSA-N	265.243	3.366	30	40	CGEB	
CCC(=O)Nc1cccc(NC(=O)c2cccc(C#N)c2)c1	24746346	FKWBUTNDIFTLJG-UHFFFAOYSA-N	293.326	3.159	30	40	CGEB	
C=CCNC(=O)CSc1ccc(Cl)c(Cl)c1	3125513	CLVZDICSILEXES-UHFFFAOYSA-N	276.188	3.388	30	40	CGEB	
C=CC[C@H](CC[C@@H](CC=C)C(=O)OCC)C(=O)OCC	4783380	GGVIOPNXWBYKJL-ZIAGYGMSSA-N	282.380	3.277	30	40	CGEB	
O=C1C(=C[C@H]2C[C@H]3C=C[C@H]2C3)C(=O)c2ccccc21	104888379	YVPCMEYEDBYDCV-SDDRHHMPSA-N	250.297	3.204	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1	12614065	ANKWRWPTZIYQHN-XOBNLNEMSA-N	273.380	3.242	30	40	CGEB	
Cc1ccccc1[C@H](OC[C@H]1CO1)c1ccccc1	3389587	HSWANLPNPVOYOV-NVXWUHKLSA-N	254.329	3.500	30	40	CGEB	
C=C(C)CN1N=C(c2ccccc2)[C@H]2C=CC=C[C@H]2C1=O	4105637	DAEXFLUIBBFCFF-JKSUJKDBSA-N	278.355	3.167	30	40	CGEB	
COc1ccc2[nH]cc(CC/N=C\c3ccco3)c2c1	4741418	UBVQQCNAENPBPA-BOPFTXTBSA-N	268.316	3.431	30	40	CGEB	
C=C(C)CN(CC)C[C@@H](O)COc1c(C)ccc(C)c1C	71797363	KQBUIIIIIMSRCK-QGZVFWFLSA-N	291.435	3.250	30	40	CGEB	
C=CCN(CC=C)C(=O)c1nnsc1-c1ccccc1	72240000	HPOKGYPTRGNOCV-UHFFFAOYSA-N	285.372	3.019	30	40	CGEB	
C=CCn1nc(C)c(CCC(=O)NC2CCCCC2)c1C	72243099	DPYNGLJIURGVKW-UHFFFAOYSA-N	289.423	3.067	30	40	CGEB	
C=CCc1ccc(OCCC2CCNCC2)c(OC)c1	42771232	CDEHMKNWTTXLLP-UHFFFAOYSA-N	275.392	3.192	30	40	CGEB	
O=[N+]([O-])c1cccc(/N=C(\Cl)C(F)(F)F)c1	256055224	ZUVOOSOYUSYFFQ-QPEQYQDCSA-N	252.579	3.426	30	40	CGEB	
N#Cc1ccc(I)cc1C1CC1	1535645148	YYZWYSKPPNXFQV-UHFFFAOYSA-N	269.085	3.040	30	40	CGEB	
CCCn1cc(CNc2cc(C#N)ccc2C)cn1	97235417	JPOMYHNEYGPPGA-UHFFFAOYSA-N	254.337	3.085	30	40	CGEB	
N#Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1	65760	JDPLGHMKQITNMN-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
COc1cc(OC)c2c(c1)O/C(=C\c1ccccc1)C2=O	481618	URJIGAYOIPBIDO-NVNXTCNLSA-N	282.295	3.320	30	40	CGEB	
C#CC(CC)(CC)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	5617361	QPYYSRFGQQAONW-UHFFFAOYSA-N	294.738	3.170	30	40	CGEB	
Cc1onc(C#N)c1C(=O)Nc1ccccc1C(F)(F)F	1383441	PUPVDZSZQJKJOI-UHFFFAOYSA-N	295.220	3.126	30	40	CGEB	
N#CC1(c2ccccc2)CCN(C(=O)c2cccs2)CC1	3135938	AYIGEFRDRCJONL-UHFFFAOYSA-N	296.395	3.446	30	40	CGEB	
O=C(C[n+]1cccc2cccc(O)c21)c1ccc(Cl)cc1	36381158	OJPANTQOEPBZMS-UHFFFAOYSA-O	298.749	3.369	30	40	CGEB	
Cc1ccc(C)c(OCc2nnc(S[C@H](C)C#N)o2)c1	28872805	QGGJHCMFBBIXRG-LLVKDONJSA-N	289.360	3.270	30	40	CGEB	
C[C@H]1CC(=O)C=C(Nc2cc(N)cc(Cl)c2)C1	5355256	AVMIXYXHIKLENS-MRVPVSSYSA-N	250.729	3.217	30	40	CGEB	
CCOc1ccccc1Nc1nnc(SCC#N)s1	4843440	WVGANCFWOQEXTQ-UHFFFAOYSA-N	292.389	3.296	30	40	CGEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccccc2)cc1	409179251	LGCDRWSKCMEYOJ-LDADJPATSA-N	298.342	3.075	30	40	CGEB	
N#CC1(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)CCCC1	76918518	NJFMZADGLHYSMX-ZIAGYGMSSA-N	288.778	3.396	30	40	CGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccs1	33615485	MGBAEUJVYLHKFH-UHFFFAOYSA-N	279.386	3.129	30	40	CGEB	
N#CC1(c2ccc(NC(=O)c3ccco3)cc2)CC1	222950094	SMOJUSWUSRVYFJ-UHFFFAOYSA-N	252.273	3.087	30	40	CGEB	
C=CCN(Cc1cccs1)C(=O)Cc1ccc(N)cc1	95389790	PYQNEJRZGLZEEL-UHFFFAOYSA-N	286.400	3.088	30	40	CGEB	
Cc1sc(NC(=S)NC(=O)CC(C)C)c(C#N)c1C	14257827	JXSSGNCQSLXFQY-UHFFFAOYSA-N	295.433	3.096	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(F)c1	16161035	MQBDZHVDLKPVFT-XDJHFCHBSA-N	296.305	3.016	30	40	CGEB	
O=C(/C=C/c1cn(Cc2ccccc2)nn1)c1ccccc1	1889260578	KERPYHWFGASTSA-VAWYXSNFSA-N	289.338	3.223	30	40	CGEB	
C=CCCCN1CCc2cc(OC)c(OC)cc2C1	172173357	GJWDXSNKLWPXEP-UHFFFAOYSA-N	261.365	3.028	30	40	CGEB	
N#CCCn1c(-c2cncs2)nc2ccccc21	2601165	NKMIJOIZTYMEGP-UHFFFAOYSA-N	254.318	3.073	30	40	CGEB	
COc1ccc([C@@H](C)Nc2ccc(C#N)cn2)cc1F	40024874	SJPMLQAGBQCVNX-SNVBAGLBSA-N	271.295	3.274	30	40	CGEB	
Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)s1	103504172	GPZUMQBCHLTSKH-GFCCVEGCSA-N	284.340	3.018	30	40	CGEB	
Cc1ccccc1NC(=O)C(=O)[C@H](C#N)c1ccccc1C	6491568	IAZIHVVQHJXLFB-OAHLLOKOSA-N	292.338	3.118	30	40	CGEB	
O=C1C=C/C(=N/c2ccc3c(c2)C(=O)c2ccccc2-3)O1	102855550	HMLNWFYEXPSLOU-SDXDJHTJSA-N	275.263	3.041	30	40	CGEB	
C[C@H](O/N=C/c1ccccc1)C(=O)NC1CCCCCC1	12910197	YNCRPOJDWRJRPJ-RAOBZKRQSA-N	288.391	3.265	30	40	CGEB	
Fc1cccc(/C=N/Nc2nncc(-c3ccccc3)n2)c1	4660104	CCOQHGVGAIWOGQ-VCHYOVAHSA-N	293.305	3.124	30	40	CGEB	
Cc1cc(C)n(C[C@H]2CCCN2Cc2cccc(C#N)c2)n1	70003741	HXHOSFQZQCVHFM-GOSISDBHSA-N	294.402	3.036	30	40	CGEB	
Cc1cccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)c1	9691462	USJAMXLFZQWIDU-GXDHUFHOSA-N	298.363	3.049	30	40	CGEB	
CCOc1ccc(C#C[C@](C)(O)c2ccccc2)cc1	95632083	WNQIJJJJCWUARH-SFHVURJKSA-N	266.340	3.345	30	40	CGEB	
CC1(C)CN(C(=O)OCc2ccccc2)CC[C@H]1C#N	953067613	NOKMWNNILXDCSW-AWEZNQCLSA-N	272.348	3.195	30	40	CGEB	
N#CCC(=O)c1ccc(Br)c(Cl)c1	88125923	CKUIAVYLDDBBNZ-UHFFFAOYSA-N	258.502	3.199	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C/c1ccccc1	265574	KDCGPKQNBSVSIL-CMDGGOBGSA-N	281.311	3.074	30	40	CGEB	
FC(F)(F)c1nnc(S)n1/N=C/C=C\c1ccccc1	6060580	FUQOFZJLWXPMGF-WLTDFXCXSA-N	298.293	3.133	30	40	CGEB	
CC(C)(C)Sc1ccc(/C=N/O)cc1[N+](=O)[O-]	15986932	MYBOQGPFOAQQJY-KPKJPENVSA-N	254.311	3.294	30	40	CGEB	
Fc1ccccc1/C=N\n1c(S)nnc1-c1ccccc1	6283342	HRZQDFFFRVKSRI-YVLHZVERSA-N	298.346	3.255	30	40	CGEB	
CC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1	5601746	UTLHKZOSHQWGIY-PTNGSMBKSA-N	295.294	3.450	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)c1	24883656	QSCNAJDCZAKQNQ-UHFFFAOYSA-N	288.310	3.201	30	40	CGEB	
O=C1/C(=N\Nc2ccc3c(c2)OCO3)Sc2ccccc21	100435998	OYQBWQBDKQQLLW-BMRADRMJSA-N	298.323	3.129	30	40	CGEB	
CC1(C)C(=O)C(Br)=Cc2ccccc21	1557409	QBWOPDPBMNMCTP-UHFFFAOYSA-N	251.123	3.283	30	40	CGEB	
N#Cc1c(-c2cc(Cl)ccc2O)c2c([nH]c1=N)CCCC2	408979579	MYUNNQHCPMXLIC-UHFFFAOYSA-N	299.761	3.271	30	40	CGEB	
Cc1cc(F)ccc1NCC(=O)Nc1ccccc1C#N	9384881	BBJROVKUPWCLGQ-UHFFFAOYSA-N	283.306	3.056	30	40	CGEB	
Cc1ccc(-c2noc(COc3ccc(C#N)cc3)n2)cc1	14198427	IZUSGBHNACEDCP-UHFFFAOYSA-N	291.310	3.496	30	40	CGEB	
CC[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1	69352000	TUVQDIPGFWCODB-BXKDBHETSA-N	295.180	3.176	30	40	CGEB	
CCN(Cc1ccc(OC)c(Cl)c1)C[C@H](C)C#N	89969255	HYMLUTCBJGPRLV-LLVKDONJSA-N	266.772	3.330	30	40	CGEB	
C[C@H](C[C@H](O)c1ccco1)Nc1ccc(F)cc1C#N	95449453	OZRWYQSCKQGBAI-YGRLFVJLSA-N	274.295	3.214	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccccc2)cc1	55378753	CADDVOXTZYEXKQ-FMIVXFBMSA-N	266.296	3.369	30	40	CGEB	
CC1=CC[C@H](C)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13407753	MPCOEOHSCWFGBB-HRYUNSTCSA-N	290.279	3.257	30	40	CGEB	
CN(C)c1ccc(/C=C/C=N/N=C\c2ccco2)cc1	5422973	LPIGHWAGOXVJPG-GYWHGGDNSA-N	267.332	3.464	30	40	CGEB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2cc(C#N)c3ccccc32)C1	51319051	SSKRDTJKAABFDP-OKILXGFUSA-N	295.386	3.017	30	40	CGEB	
N#CC1(N2CCO[C@H](c3ccccc3)C2)CCCCC1	41194236	LGOHPHACPRVYDG-INIZCTEOSA-N	270.376	3.286	30	40	CGEB	
NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12	297519	ACZOPDXPANCKJA-RGVLZGJSSA-N	290.322	3.395	30	40	CGEB	
CCCCOC(=O)[C@H]1O[C@]1(C)c1ccc(Cl)cc1	1733602	OOILOJXNDUTCRS-TZMCWYRMSA-N	268.740	3.297	30	40	CGEB	
C#CCOc1ccc(C(=S)N2CCC(C)CC2)cc1	6050582	PBRZQOZCFNSKGZ-UHFFFAOYSA-N	273.401	3.106	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/[C@H]2C=CCCC2)c([N+](=O)[O-])c1	6511514	HAAOMGAVNYUSGJ-RSYJBZMQSA-N	290.279	3.257	30	40	CGEB	
Cc1ccc(C(=O)/C=C(\O)c2ccncc2)cc1C	103713009	OUZAZSXNSILXAC-GDNBJRDFSA-N	253.301	3.480	30	40	CGEB	
Cc1noc(C)c1CSCCOc1ccc(C#N)cc1	58639520	NVQHATNHRAHINV-UHFFFAOYSA-N	288.372	3.475	30	40	CGEB	
O=C(O)c1cc(N/N=C/c2ccc(O)cc2)ccc1Cl	4919753	GUSOAVJAKTVPIX-LZYBPNLTSA-N	290.706	3.190	30	40	CGEB	
CO/N=C/c1ccc(-n2cnc3ccccc32)cc1	17696876	PVISJEOEGVGFMB-LICLKQGHSA-N	251.289	3.006	30	40	CGEB	
Cc1ccc(C(=O)N(CCC#N)CC2CC2)c(C)c1	69703327	JXFQPMPBROIUSQ-UHFFFAOYSA-N	256.349	3.069	30	40	CGEB	
COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC	18126884	NIVPNZXIFUIKGF-WOJGMQOQSA-N	295.342	3.341	30	40	CGEB	
N#Cc1cc(CN(Cc2ccc(F)cc2F)C2CC2)ccn1	89769610	KYWYLBDVMCRKKY-UHFFFAOYSA-N	299.324	3.396	30	40	CGEB	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](OC(=O)c2ccccc2)C1	31165982	KGTUUJMNKKRNKR-VYDXJSESSA-N	274.360	3.339	30	40	CGEB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](C#N)c1cccc(Cl)c1	49858625	DCQNTLDATQEGBM-LLVKDONJSA-N	266.728	3.429	30	40	CGEB	
CCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1	225862825	RKJFBIUPYBJECF-UHFFFAOYSA-N	289.766	3.237	30	40	CGEB	
Cc1ccsc1C(=O)[C@@H](C#N)c1ccc(F)cn1	80417245	JSSUMPZUWDJXCI-JTQLQIEISA-N	260.293	3.081	30	40	CGEB	
COC(=O)N1CC[C@@]2(C=CCC/C2=N\Cc2ccccc2)C1	255187307	CQYVEPAMUPYZDZ-BDBAMQCISA-N	298.386	3.436	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(c3cccc(F)c3)O[C@H]2C1	252479416	BEPWMDUCKQYRON-BBRMVZONSA-N	293.338	3.061	30	40	CGEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631969	OMKHWXFZYVFIQU-DYVFJYSZSA-N	276.376	3.243	30	40	CGEB	
N#Cc1cn(C(=O)COc2ccccc2)c2ccccc12	49870119	REBZOMQCGLYNOA-UHFFFAOYSA-N	276.295	3.232	30	40	CGEB	
O=C1CCCC(=O)C1=CNc1cccc(C(F)(F)F)c1	100564194	XLVMCZZCEGMDLW-UHFFFAOYSA-N	283.249	3.323	30	40	CGEB	
N#Cc1ccc(N2CCC[C@H]2c2cccs2)nc1	40480138	UOSWZXRTMBGLRG-LBPRGKRZSA-N	255.346	3.356	30	40	CGEB	
N#C[C@@H]1C(=O)NC(c2ccccc2)=C[C@@H]1c1ccccc1	358162	ZYDHIVUWAYWSKJ-CVEARBPZSA-N	274.323	3.081	30	40	CGEB	
CCCCCCCCC[C@@]1(C)OC[C@@H](COC(N)=O)O1	1633925	OWCAKKIRPJUQFO-HIFRSBDPSA-N	287.400	3.354	30	40	CGEB	in-man
C=CCN(CC=C)C(=O)c1csc(-c2ccco2)n1	44007462	BNQKVVXDGGKWCY-UHFFFAOYSA-N	274.345	3.217	30	40	CGEB	
COc1cc(F)ccc1NC(=O)Nc1ccc(C#N)cc1	24741186	ANPWIZJMYBDJQK-UHFFFAOYSA-N	285.278	3.350	30	40	CGEB	
CC(C)[C@H](Sc1ccccc1)C(=O)/N=C1/NCCS1	60372968	SCZNKTKMTMPXHZ-LBPRGKRZSA-N	294.445	3.022	30	40	CGEB	
CC1=CC(=O)[C@H](/C(C)=N\c2cccc(Cl)c2)C(=O)O1	103117525	IYZVOUCJWLJXEN-LWLPBDFMSA-N	277.707	3.078	30	40	CGEB	
O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)CCO2	13014787	VELAOOBCSNDURI-GQCTYLIASA-N	266.296	3.223	30	40	CGEB	
C#CC[C@@H](C)OC(=O)Cc1ccc(Br)cc1C	95468963	JMAKNZLWRJSNBU-LLVKDONJSA-N	295.176	3.255	30	40	CGEB	
C=CCC1(C#N)CCN(c2ccc([N+](=O)[O-])cc2)CC1	4051403	PBJUMINQJVXIKZ-UHFFFAOYSA-N	271.320	3.281	30	40	CGEB	
CCCCCCCC(=O)N1CCC[C@@H]1c1ncc[nH]1	97971432	LLHNLZLTQKCHEI-CYBMUJFWSA-N	263.385	3.434	30	40	CGEB	
N#Cc1ccc(CNc2ccccc2N2CCCC2=O)cc1	9368826	MBWOTPZESGALKS-UHFFFAOYSA-N	291.354	3.297	30	40	CGEB	
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1	4846975	PJXIDIIPUJJDGF-CYBMUJFWSA-N	286.375	3.022	30	40	CGEB	
N#Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1	6926228	NOIXOWZDPOVLJP-UHFFFAOYSA-N	255.252	3.341	30	40	CGEB	
O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)Cc2ccccc21	409367465	AMJKBJJAURECAF-XYOKQWHBSA-N	281.267	3.123	30	40	CGEB	
C=C(C)CNC1=NN=C(c2ccc(Cl)s2)CS1	8939501	XJXDBCORNZACBI-UHFFFAOYSA-N	285.825	3.374	30	40	CGEB	
CC(=O)C(C(=O)c1ccccc1)=C1SCCS1	1086436	JZPYFWUDLGQTDS-UHFFFAOYSA-N	264.371	3.150	30	40	CGEB	biogenic
CC(C)N1C(=O)/C(=N/Nc2ccccc2)c2ccccc21	409226571	URKABJGFOPEUQT-KNTRCKAVSA-N	279.343	3.258	30	40	CGEB	
Cc1c(Br)c(C#N)c(C)n1CC(F)(F)F	78405622	ZCKNZNCVVGHJMX-UHFFFAOYSA-N	281.075	3.301	30	40	CGEB	
C=CCN1CCN(Cc2ccc(F)cc2)Cc2cccnc21	96060952	KUBYXEOMUWEYJM-UHFFFAOYSA-N	297.377	3.229	30	40	CGEB	
COc1ccc(/C=N\O)cc1OCc1ccc(F)cc1	11861482	VXNIMIMACUDAPW-MFOYZWKCSA-N	275.279	3.221	30	40	CGEB	
CCc1c(C#N)c(N)nc(SCc2ccccc2)c1C#N	20841219	PGUDRZIFZXFYHC-UHFFFAOYSA-N	294.383	3.262	30	40	CGEB	
COC1=C(Br)C(=O)[C@]2(C)CC[C@H]1C2(C)C	4266976	KFKZGCHSBFNDLQ-KRTXAFLBSA-N	273.170	3.265	30	40	CGEB	
O=C(/C=C/c1csc(-c2ccccn2)n1)c1cccnc1	44012915	MRFDFWRKZSJMPN-VOTSOKGWSA-N	293.351	3.496	30	40	CGEB	
CCOc1cc(CC#N)ccc1OCC(F)(F)F	36379716	WBYXSJVUAPIXOE-UHFFFAOYSA-N	259.227	3.092	30	40	CGEB	in-vitro
CCc1ccc2c(c1)N[C@@]1(C=C(C)OC(O)=C1C(C)=O)O2	100489953	BDQDBHWALQJVPA-INIZCTEOSA-N	287.315	3.042	30	40	CGEB	
C=CCSc1nc2sc3c(c2c(=O)n1C)CCCC3	2694759	NZQMVAIZOQTSGK-UHFFFAOYSA-N	292.429	3.152	30	40	CGEB	
CCOC(=O)[C@@H]1S/C(=N/c2ccc(Cl)cc2)N=C1C	104284448	LOZSLWPMGHHHHK-IVDGFRAVSA-N	296.779	3.467	30	40	CGEB	
N#CCN[C@@H](c1ccccc1OC(F)F)C(F)(F)F	96497156	ASBURKXDMAPXNH-VIFPVBQESA-N	280.196	3.005	30	40	CGEB	
N#Cc1cc(N)c(Cl)n1Cc1ccccc1Cl	225890195	NXCPZTZEWOCXFE-UHFFFAOYSA-N	266.131	3.297	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nc2cnccc2s1	1776008324	CYCKTWKZLDBRHJ-PHIMTYICSA-N	257.362	3.379	30	40	CGEB	
C#Cc1cccc(NC(=O)CSc2cccs2)c1	40082239	SSRKYJRQTCABFH-UHFFFAOYSA-N	273.382	3.460	30	40	CGEB	
N#Cc1ccc2c(c1)O[C@](F)(Cl)[C@@](F)(Cl)O2	91252453	PFKJVDZATHNTLQ-IUCAKERBSA-N	266.030	3.054	30	40	CGEB	
CC(C)CC(=O)/C=C(O)/C(O)=C/C(=O)CC(C)C	100215911	DZWIDGPNQZKRMS-PVRNWPCDSA-N	254.326	3.101	30	40	CGEB	
COc1ccc(C(=O)/C(C#N)=N/Nc2ccc(C)cc2)cc1	353341	URVFGBHCECOTBA-CAPFRKAQSA-N	293.326	3.178	30	40	CGEB	
N#CC(C#N)[C@H](C#N)c1ccc(Cl)c(Cl)c1	1555598	POMXQAJRTLIQGV-SECBINFHSA-N	250.088	3.264	30	40	CGEB	
C=CCC1=C(C)[C@H](OC(=O)C2C(C)(C)C2(C)C)CC1=O	2018694	MIZYPRIEDMSCAC-CYBMUJFWSA-N	276.376	3.446	30	40	CGEB	
CCOC(=O)[C@H]1S/C(=N/c2ccc(C)c(C)c2)N=C1C	104282339	BCBCFUMDROAYLO-SXXBIRCQSA-N	290.388	3.430	30	40	CGEB	
N#Cc1cccc(OCc2csc(-c3ncccn3)n2)c1	44978065	ILUNVTCWXKNRSF-UHFFFAOYSA-N	294.339	3.051	30	40	CGEB	
c1ccc2oc(CN/C(=N/C3CC3)N3CCCC3)cc2c1	72271874	AIQOSINKCDZDPN-UHFFFAOYSA-N	283.375	3.137	30	40	CGEB	
COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1	12662276	LNLRZAXYLVIPKL-SXGWCWSVSA-N	282.295	3.320	30	40	CGEB	biogenic
Cc1nc(SCCOc2ccc(C#N)cc2)oc1C	48356534	CSXOMZQJYYZKJA-UHFFFAOYSA-N	274.345	3.334	30	40	CGEB	
NC1=N/C(=N\c2cccc(Cl)c2)c2ccccc21	13114111	PNJXYMQKYORAQQ-UHFFFAOYSA-N	255.708	3.137	30	40	CGEB	
C/N=C1/S/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1C	408928404	AVXPZDQRYFOWHI-ZSSTZYNTSA-N	298.367	3.479	30	40	CGEB	
COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(O)c1	73067678	CUGDOWNTXKLQMD-FPLPWBNLSA-N	270.284	3.003	30	40	CGEB	
COc1cc(/C=N\O)cc(Cl)c1OCc1cccnc1	216845600	GQJRKIPSKYHNCL-IUXPMGMMSA-N	292.722	3.131	30	40	CGEB	
C=CCN(c1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345273	KAGDCBROIHRBRQ-VZCSLJDYSA-N	256.349	3.308	30	40	CGEB	
C[C@](O)(C#Cc1ccc(F)c(F)c1)c1ccccc1	95631863	RRFIMKOBEHZVLZ-INIZCTEOSA-N	258.267	3.224	30	40	CGEB	
O=C(O/N=C1/Sc2ccccc2C1=O)c1ccccc1	3204900	NUCHCOUKHKACRH-JQIJEIRASA-N	283.308	3.146	30	40	CGEB	
COc1ccc(Cl)cc1/C=C/C=N/C(C)(C)CO	16920186	SUQXIVLLPFJNPY-RFEFPKJKSA-N	267.756	3.204	30	40	CGEB	
CCCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17322994	ZQAHBVPRAUEYPQ-LCYFTJDESA-N	280.284	3.481	30	40	CGEB	
N#Cc1ccsc1NC(=O)Nc1ccc(F)cc1	2654197	JHXDSMFCFLQHOA-UHFFFAOYSA-N	261.281	3.403	30	40	CGEB	
C[C@@H](O)CC(C#N)(c1ccccc1)c1ccccc1	2046444	UKPXNEWMOISUPE-CQSZACIVSA-N	251.329	3.267	30	40	CGEB	
N/C(CC(=O)Nc1ccc(Cl)cc1)=N\c1ccccc1	6514389	DPSZKZKJRSZJIY-UHFFFAOYSA-N	287.750	3.358	30	40	CGEB	
N#C[C@@H](C(=O)C(F)(F)F)c1nc2ccccc2s1	3212747	JGDPKSLTNWCDOV-LURJTMIESA-N	270.235	3.035	30	40	CGEB	
N#CC1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1	60240572	BMWZJGBMWLVUFO-UHFFFAOYSA-N	288.734	3.462	30	40	CGEB	
CCn1nc(C)c(/C=C2\Cc3ccccc3C2=O)c1C	60370828	QNNOOHCNGOZGEP-GXDHUFHOSA-N	266.344	3.342	30	40	CGEB	
C#CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1	409389861	AUNKLLKCEHPDJW-UHFFFAOYSA-N	288.302	3.161	30	40	CGEB	
Cc1cccc(NC(=O)CNc2ccc(C#N)cc2)c1C	9221296	NQJXAIMGCQRTOW-UHFFFAOYSA-N	279.343	3.226	30	40	CGEB	
Cc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(C)c1O	96920991	ANHXUJFYRUYOHX-VIZOYTHASA-N	282.295	3.331	30	40	CGEB	
N#C[C@H]1CCCC[C@H]1OC(=O)c1ccc(Br)o1	78612150	OLWGANNWSMYBEX-RKDXNWHRSA-N	298.136	3.281	30	40	CGEB	
CC[C@@H](C)n1c(C#N)cc(N)c1N1CCCCCC1	225872430	QAJYFQOLPDGIAF-GFCCVEGCSA-N	260.385	3.293	30	40	CGEB	
COC(=O)c1ccccc1Oc1cccc(C#N)c1C#N	98044194	VNSCQPBMVJZPHB-UHFFFAOYSA-N	278.267	3.009	30	40	CGEB	
C=CCn1cnnc1S[C@@H](C)c1ccc(F)cc1	32731677	NJWXVHGFMZVBHQ-JTQLQIEISA-N	263.341	3.457	30	40	CGEB	
CCOC(=O)[C@H](C#N)[C@H](Cc1ccccc1)c1ccco1	209102	KMYJGYUGDSWKGF-LSDHHAIUSA-N	283.327	3.309	30	40	CGEB	
Cc1ccn2c(/C=C/C(=O)c3cccc(C#N)c3)cnc2c1	78876723	VZYHMZGTCPPIPE-AATRIKPKSA-N	287.322	3.411	30	40	CGEB	
C=C(C)CNC(=S)Nc1ccc(OC)c(Cl)c1	6158573	LDGNBAWFPYRIIX-UHFFFAOYSA-N	270.785	3.211	30	40	CGEB	
Cc1cccc(OCc2nnc(SCCCC#N)o2)c1	44865534	SBDKWARGPKYWAB-UHFFFAOYSA-N	289.360	3.353	30	40	CGEB	
Cn1cccc1[C@H]1CCCN1C(=O)Nc1cccc(C#N)c1	58342792	INAZVEQZYYRFOQ-MRXNPFEDSA-N	294.358	3.266	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)Nc1ccc2ccn(CC)c2c1	97163299	XIGQTEOUZVRVMR-ZDUSSCGKSA-N	284.363	3.475	30	40	CGEB	
C=CCNC(=O)c1cc(-c2cccnc2)nc2ccccc12	37868795	MHYQHOCHSHJTDN-UHFFFAOYSA-N	289.338	3.213	30	40	CGEB	
N#Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1	3340393	AURHMYMMVWPXHT-KRWDZBQOSA-N	276.339	3.366	30	40	CGEB	
COc1ccc(OC)c(/C=N/Nc2nc3ccccc3[nH]2)c1	3902299	VSULSAIDCFNVSZ-LICLKQGHSA-N	296.330	3.026	30	40	CGEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)c(F)c1	5868179	WTSUFWANIHXNJI-UHFFFAOYSA-N	284.290	3.023	30	40	CGEB	
C/C(=N\N1CCN(Cc2ccccc2)CC1)c1cccs1	17201465	NWUIXVHDUOYZKY-OBGWFSINSA-N	299.443	3.290	30	40	CGEB	
Cc1nc2sccn2c1C(=O)/C=C/c1cccc(O)c1	8746294	QAWXQAHCQOCDPM-AATRIKPKSA-N	284.340	3.306	30	40	CGEB	
CCCCCNC(=O)N[C@@H](C)c1ccc(C#N)cc1	31103481	CBTKXMFOVQGXHU-LBPRGKRZSA-N	259.353	3.109	30	40	CGEB	
C=CCNC(=O)c1ccc(Oc2ccc(C)cc2)o1	72260113	RNFMHAJLCMBPHY-UHFFFAOYSA-N	257.289	3.296	30	40	CGEB	
C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccsc3)C2)C1	96048192	IXVCEQIXGZTTJV-HZPDHXFCSA-N	293.432	3.074	30	40	CGEB	
CC(C)C(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C	252498742	RKEBTUMVUMZRGR-IDVQTMNDSA-N	267.369	3.167	30	40	CGEB	
O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccccc1O	12694393	AXHXYVUOABJDPV-UVTDQMKNSA-N	296.351	3.284	30	40	CGEB	
CCOc1ccc(O)c(/C(Cc2ccccc2)=N/O)c1	5464629	RPYWABKYNRJWDW-BMRADRMJSA-N	271.316	3.212	30	40	CGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccco1	24506627	XNWMBHNKAIBAQY-UHFFFAOYSA-N	293.244	3.080	30	40	CGEB	
Cc1cc(C)nc(SCc2ccc(C#N)cc2)n1	2492580	PHYHAMATZHZOOP-UHFFFAOYSA-N	255.346	3.257	30	40	CGEB	
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2ccccc21	34741241	MCGHDBIFVNBNPB-ZROIWOOFSA-N	267.240	3.211	30	40	CGEB	
CCn1c(C)cc(C(=O)OCc2ccccc2C#N)c1C	7078866	VQXMFUMPIDYJTB-UHFFFAOYSA-N	282.343	3.354	30	40	CGEB	
CCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O	100076346	BVNRDHVWLFPWFU-HOTGVXAUSA-N	273.461	3.191	30	40	CGEB	
CCOC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F	1083809745	BUOJNPGQTSHLRK-UHFFFAOYSA-N	286.143	3.383	30	40	CGEB	
CC(C)(O)/C(=N\O)c1ccc(-c2ccccc2)cc1	104335992	UXZNUTVCVBZPCR-ICFOKQHNSA-N	255.317	3.303	30	40	CGEB	
Cc1ccsc1CN(C)C/C(O)=N/c1nccs1	48303696	CCIYCDUORMLULO-UHFFFAOYSA-N	281.406	3.233	30	40	CGEB	
CC[C@@H](C#N)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1	65566204	CNRIIIPWXOLACB-AWEZNQCLSA-N	297.358	3.001	30	40	CGEB	
C/C=C1\S/C(=N\c2cccc(Cl)c2C)NC1=O	4704888	JDLXKZYPDLYJMV-KMKOMSMNSA-N	266.753	3.403	30	40	CGEB	
CC(C)(C)c1cnc(COC(=O)c2cccc(CC#N)c2)o1	95396819	OKXQWNVAFMCVOD-UHFFFAOYSA-N	298.342	3.395	30	40	CGEB	
Cc1ccc(C(=O)N(CCC#N)c2ccc(F)cc2)cn1	78778716	OBLGDAQSTRCCEG-UHFFFAOYSA-N	283.306	3.090	30	40	CGEB	
CC(=O)N(C)c1ccccc1NCc1cc(C#N)ccc1F	96453618	QYVDDTCHDWQEBF-UHFFFAOYSA-N	297.333	3.292	30	40	CGEB	
ON=Cc1cc(Br)cc(C(F)(F)F)c1	252474613	IHTCFZSIRFGSFD-UHFFFAOYSA-N	268.032	3.276	30	40	CGEB	
CC(C)(C)Oc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1	217940235	MPFPEBHZXKWOAT-UHFFFAOYSA-N	294.175	3.302	30	40	CGEB	
Cc1cnc2cc(C)c3c(nc(N=[N+]=[N-])n3C)c2n1	22049632	APCQHYAQHVJZMQ-UHFFFAOYSA-N	253.269	3.075	30	40	CGEB	in-vitro
CN(C)c1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1	18193301	AEPMBZVOGQXDDD-WJDWOHSUSA-N	269.304	3.411	30	40	CGEB	
O=C(/C=C\[n+]1ccccc1)c1ccc(Br)cc1	33373995	NMKMEPAZBFIABO-FLIBITNWSA-N	289.152	3.090	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccccc2)cc2c1OCO2	7717871	LRIAHNHTCDTBLO-BQYQJAHWSA-N	282.295	3.320	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C/[C@@H]2CC=CCC2)c([N+](=O)[O-])c1	7893731	IQJPFYKQYIYVIO-GMROUXNLSA-N	290.279	3.257	30	40	CGEB	
CC(C)(C)[C@@](O)(CC#CCN1CCCC1)c1ccccc1	2269465	ILIJYNTWIPCYLF-LJQANCHMSA-N	285.431	3.410	30	40	CGEB	
CC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1	6409234	QNVPPXVSEZYWHF-UHFFFAOYSA-N	251.285	3.193	30	40	CGEB	
C#CC[C@@H](C)OC(=O)Cc1ccccc1C(F)(F)F	95964408	INJXEEVDEAZFMV-SNVBAGLBSA-N	270.250	3.203	30	40	CGEB	
Cc1ccc(-c2nn(CCC#N)c(=O)c3ccccc23)cc1	15545357	ZFNOYWXTJZRMDH-UHFFFAOYSA-N	289.338	3.286	30	40	CGEB	
CCOc1ccccc1Oc1ccccc1C(=O)NCC#N	96451221	WTKPCEHTTRQOEJ-UHFFFAOYSA-N	296.326	3.131	30	40	CGEB	
Cc1ccccc1[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1	69515927	RGSQFHVFJNCNCC-KRWDZBQOSA-N	290.366	3.496	30	40	CGEB	
N#CCCN(Cc1ccccn1)C(=O)/C=C/c1ccccc1	69769535	LCYSIPDSEYOWTL-ZHACJKMWSA-N	291.354	3.037	30	40	CGEB	
C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)Cc1ccccc1)C[C@]32C	245241556	IXHJNZDIJFOPGT-OQIJWPOYSA-N	294.398	3.160	30	40	CGEB	
Cc1cc(NC(=O)c2ccccc2Cl)n(CCC#N)n1	54537835	SBMSSEJNQBDCBU-UHFFFAOYSA-N	288.738	3.011	30	40	CGEB	
N#Cc1ccc2c(c1)O[C@@](F)(Cl)[C@](F)(Cl)O2	91252454	PFKJVDZATHNTLQ-RKDXNWHRSA-N	266.030	3.054	30	40	CGEB	
CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC	4321000	GOZQAZCQIUYXJV-UKTHLTGXSA-N	289.331	3.190	30	40	CGEB	
COc1cccc(/C=N/Nc2ccccc2)c1OC	16990849	WVQKJOCCKFXFFM-LFIBNONCSA-N	256.305	3.150	30	40	CGEB	
Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)N(C)C[C@@H]2C)c1	5361806	SZODBIJMCWIIGC-AYGAQVIVSA-N	288.391	3.176	30	40	CGEB	
CC1(C)OB(c2cnc(C3CCCCC3)s2)OC1(C)C	203613694	WTCPURLPUSOHNR-UHFFFAOYSA-N	293.241	3.490	30	40	CGEB	
N#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	150507	QESKZYFZAUOUNA-UHFFFAOYSA-N	292.747	3.012	30	40	CGEB	
C/C(Cl)=C\CC1=C(O)C(=O)c2ccccc2C1=O	4879955	CIQJJECXAKFBRN-SOFGYWHQSA-N	262.692	3.410	30	40	CGEB	
O=C1Nc2ccccc2/C1=N/Nc1ccccc1Cl	102824210	JDRLYYHQIITMPV-UHFFFAOYSA-N	271.707	3.108	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@]12Nc1ccc(C)c(C)c1O2	100490031	XTHBEWPNGLWMQS-MRXNPFEDSA-N	287.315	3.097	30	40	CGEB	
C=C(C)c1nc(C#N)c(N/N=C/c2cccc(OC)c2)o1	27562526	GAASGSYSACMQTH-RQZCQDPDSA-N	282.303	3.034	30	40	CGEB	
Fc1nc(F)c(F)c(OCCC#Cc2ccccc2)c1F	2201453	KJCMMPSMEOKIMO-UHFFFAOYSA-N	295.235	3.459	30	40	CGEB	
O=[N+]([O-])/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100424623	BODFJDZXURKORU-UPHRSURJSA-N	291.069	3.245	30	40	CGEB	
CCCCCCCCNCc1cnc(NCC)nc1	103596312	OUURDRWEBLFTIS-UHFFFAOYSA-N	264.417	3.359	30	40	CGEB	
O=C1C(=Cc2nc3ccccc3[nH]2)C(=O)c2ccccc21	13233983	ZZNNHGHVHNHXMP-UHFFFAOYSA-N	274.279	3.026	30	40	CGEB	
N#C[C@H]1C(=O)Nc2c(cnn2C2CCCC2)C12CCCCC2	9256630	VYBBWMVJUZKKAJ-ZDUSSCGKSA-N	298.390	3.292	30	40	CGEB	
CN(/N=C(\c1ccccc1)c1ccncc1)c1ccccn1	18192074	OUZGCJVUFCUPPJ-DYTRJAOYSA-N	288.354	3.365	30	40	CGEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C(N)=O)cc2)c(C)c1	44842315	KWWXDXCGYCQQNH-MDZDMXLPSA-N	294.354	3.211	30	40	CGEB	
CC[C@]1(C)Oc2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2O1	135268751	VINDAOUNFMCGEI-MRXNPFEDSA-N	297.314	3.036	30	40	CGEB	
CC(C)c1[nH]c2ccc(Br)cc2c(=O)c1C#N	40448548	GHTDVLJTFMLHKX-UHFFFAOYSA-N	291.148	3.286	30	40	CGEB	
CC(C)c1c(Br)cnc(Cl)c1C#N	256049507	AGNKYNMCXVMCJR-UHFFFAOYSA-N	259.534	3.493	30	40	CGEB	
Cc1ccc(/C=C/C(=O)c2cc3c([nH]c2=O)CCCC3)cc1	5646452	CCLKSYJQODUBKM-ZHACJKMWSA-N	293.366	3.458	30	40	CGEB	
Cc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1	13114136	SBYSTNNUEIHPTH-LZYBPNLTSA-N	284.271	3.383	30	40	CGEB	
C=CCn1cc(CN2CCn3cccc3[C@@H]2C(C)C)c(C)n1	19552328	YBYQYNLDYGLDMI-SFHVURJKSA-N	298.434	3.392	30	40	CGEB	
Cc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)c(O)c1	3153318	MQWCQCXPNAJWQN-LZYBPNLTSA-N	286.287	3.373	30	40	CGEB	
C=CCSc1ncc(CO)n1Cc1ccc(C)cc1	10336201	FAGMKYOZRVKGPV-UHFFFAOYSA-N	274.389	3.010	30	40	CGEB	
CCSC(N)=NN=Cc1cc(Cl)cc(Cl)c1O	502501	CNOHLZCKQDSUDQ-UHFFFAOYSA-N	292.191	3.101	30	40	CGEB	
CC(C)(C)[C@@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1	78670306	WKPMRPGGSFKPCS-LBPRGKRZSA-N	286.297	3.396	30	40	CGEB	
N#Cc1ccc(N2CCc3[nH]c4ccc(F)cc4c3C2)nc1	26727658	SDXIQIHNSRQCGC-UHFFFAOYSA-N	292.317	3.136	30	40	CGEB	
CC(C)(CCC#N)CNC1CC(C)(C)NC(C)(C)C1	97095572	ZZGKDCVDIWBIDH-UHFFFAOYSA-N	265.445	3.215	30	40	CGEB	
CC(=O)O[C@]12/C(=N\O)CCCCC[C@H]1c1ccccc12	103875416	QHNXIXKNGVLYPZ-DSQXXYPMSA-N	273.332	3.337	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)c1ccc2ccccc2n1	58342243	BPIAUDWIOWRPOH-UHFFFAOYSA-N	294.276	3.425	30	40	CGEB	
CC[C@](C)(CC(=O)N(C)CCC#N)c1ccccc1	2265827	HYFBONYIXYAAIH-MRXNPFEDSA-N	258.365	3.116	30	40	CGEB	
COc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1	104113361	LHCPXNKAWYIPAB-SXGWCWSVSA-N	255.273	3.175	30	40	CGEB	
Cc1cccc2c1N/C(=C1\Nc3c(C)cccc3C1=O)C2=O	100643790	WDLCYHTVWDFVLL-NXVVXOECSA-N	290.322	3.432	30	40	CGEB	
CN(c1cc(C#N)c(C#N)cc1[N+](=O)[O-])C1CCCCC1	4622818	DDGKNTGEGIOCBU-UHFFFAOYSA-N	284.319	3.107	30	40	CGEB	
COc1ccccc1/C=C/B1OC(C)(C)C(C)(C)O1	170027215	RZVHHBCUXYNTKH-ZHACJKMWSA-N	260.142	3.340	30	40	CGEB	
N#Cc1ccc(-c2ccc(N)cc2Br)o1	73640502	WSWLJAMCZZNFNJ-UHFFFAOYSA-N	263.094	3.163	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccco2)c(OC)c1OC	71977213	OZXLRFZHWVVGLH-SOFGYWHQSA-N	288.299	3.202	30	40	CGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2N2CCCCC2)c1	225865342	CWYFRKTXGYGPCJ-UHFFFAOYSA-N	294.402	3.289	30	40	CGEB	
CC(=O)c1cccc(Nc2ccc(N)cc2C#N)c1	225498485	ZZIPNHHVBFZGKV-UHFFFAOYSA-N	251.289	3.087	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Oc1ccc(C)cc1	225880503	XIKGTONTRJCIDV-UHFFFAOYSA-N	253.305	3.229	30	40	CGEB	
C=CCNC(=S)Nc1nc(-c2ccccc2)cs1	5375153	ABLBIGLYMWJTAS-UHFFFAOYSA-N	275.402	3.283	30	40	CGEB	
N#CCOc1ccccc1/C=C1\Cc2ccccc2C1=O	16407288	TZQXIXXBNWACSC-NTCAYCPXSA-N	275.307	3.411	30	40	CGEB	
COc1ccc(/N=C\[C@H]2CCCCC2=O)c([N+](=O)[O-])c1	16891073	QSQASUOPVQSXLU-XBDQXEDDSA-N	276.292	3.065	30	40	CGEB	
C[C@H]1CCCCN1/C(S)=N\CCc1ccccc1	13468780	BGACHBUKILWTGD-ZDUSSCGKSA-N	262.422	3.389	30	40	CGEB	aggregator
CCCOc1ccccc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1	3068591	QMRSKSIYGPAWJG-WOJGMQOQSA-N	295.342	3.396	30	40	CGEB	
FC(F)(F)C1(C(F)(F)F)OC(F)(F)[C@]1(F)Cl	100041384	MZFYDPWOBWSYTJ-REOHCLBHSA-N	282.489	3.377	30	40	CGEB	
Cc1cc2occ(CC(=O)N[C@H](C)CC#N)c2cc1C	58137072	ZWJWRGKWAITUOA-GFCCVEGCSA-N	270.332	3.011	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@]12Nc1cc(C)c(C)cc1O2	100489932	JYKYDSFJEDQZTI-MRXNPFEDSA-N	287.315	3.097	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1C	59103782	CPUXYDOTOHSNRM-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1nnc2ccccn12	84668018	DULCCQGSLBTUHM-SNVBAGLBSA-N	297.749	3.427	30	40	CGEB	
Cc1cccc(CC(=O)[C@H](C#N)c2nc(C)cs2)c1	71862762	YKWCUQNJYJJMCA-ZDUSSCGKSA-N	270.357	3.179	30	40	CGEB	
CCn1cc(C(=O)/C=C/C=C/c2ccccc2[N+](=O)[O-])cn1	71853622	VOQMSEZMXWOCKH-GZFKCFCKSA-N	297.314	3.264	30	40	CGEB	
CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccnc1	19901640	PTRDYNKAPSNFAA-UHFFFAOYSA-N	299.355	3.163	30	40	CGEB	
N#Cc1ccc(NC[C@H]2CCCO2)c(C(F)(F)F)c1	95948556	VFCDEASBEABFBO-SNVBAGLBSA-N	270.254	3.168	30	40	CGEB	
C=CCOC(=O)c1ccc(OC)c(OCc2cccnc2)c1	216843791	MUSGLMMYKDKWRN-UHFFFAOYSA-N	299.326	3.012	30	40	CGEB	
CCCCOc1c(N)cc(C#N)n1Cc1ccccc1F	225874496	OZDFPOPVOMVQBS-UHFFFAOYSA-N	287.338	3.308	30	40	CGEB	
Cc1ccc([C@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])s1	95414845	CNMIEOJHCXHIRG-VIFPVBQESA-N	288.332	3.405	30	40	CGEB	
CCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1	1731650	WTBZBGHEOFRDCZ-AWEZNQCLSA-N	270.417	3.119	30	40	CGEB	
Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1	17024915	HYUCVMBEWMZQEB-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
C=CCN(CC=C)C(=O)Nc1ccc2oc(C)nc2c1	157802523	NXUDKFGUKKAHBF-UHFFFAOYSA-N	271.320	3.342	30	40	CGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O	5277877	IKXNPABBUOFKCC-JXMROGBWSA-N	269.256	3.197	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1	6377724	MNHNDXQFMJCRDJ-UHFFFAOYSA-N	258.227	3.089	30	40	CGEB	
C/C=C/C(=O)c1ccc(Br)c(OC)c1	307310228	FSGYDUBHNARVST-ONEGZZNKSA-N	255.111	3.217	30	40	CGEB	
O=C1Nc2ccccc2/C1=C/C(=O)c1ccccc1F	32646567	ZUIDZIIGVZEYMF-XFXZXTDPSA-N	267.259	3.044	30	40	CGEB	
C=CCOC(=O)[C@H](C(=O)Cc1ccccc1)c1ccccc1	2045148	PZQCSUCHUWWPHN-SFHVURJKSA-N	294.350	3.311	30	40	CGEB	
C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccc(CC)o1)C2	104514408	ADGCVPVRGKWPKW-APHBMKBZSA-N	261.365	3.007	30	40	CGEB	
CC(=O)C1=C(C)O/C(=C/c2cccc(Cl)c2)C1=O	104233344	MYVVEQIXMNAIQR-KPKJPENVSA-N	262.692	3.143	30	40	CGEB	
C#CCOc1cccc([C@H]2CC(=O)Nc3ccsc32)c1	12361995	FJYBPTSVGKHZHP-CYBMUJFWSA-N	283.352	3.234	30	40	CGEB	
C[C@H](C#N)Sc1nnc(NCc2ccccc2)s1	3490863	VXYDPSZORABFTG-SECBINFHSA-N	276.390	3.154	30	40	CGEB	
N#Cc1ccc(NCc2ccccc2OC(F)F)nc1	13000175	UDBFPCMENNJWDD-UHFFFAOYSA-N	275.258	3.167	30	40	CGEB	
C[C@H](c1ccccc1)N(C)CC(=O)Nc1ccc(C#N)cc1	9690719	AOWHGQZWQNRCBR-CQSZACIVSA-N	293.370	3.190	30	40	CGEB	
COc1ccc(/C=N\Nc2nc3ccccc3o2)cc1OC	31939370	YRONOUXWYIBQQO-YVLHZVERSA-N	297.314	3.291	30	40	CGEB	
COc1ccc(OC)c2c1[C@@H]1CC[C@H]2C12OC2(C)C	45071219	LQINPYLTERKPLJ-BDTYORIJSA-N	260.333	3.226	30	40	CGEB	
CC1(C)[C@]2(C)CC[C@@]1(C=O)c1nc3ccccc3nc12	85398681	YUEHQWNSMGETAP-IAGOWNOFSA-N	266.344	3.158	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1ccccc1C	225879128	DMVRFTGFLBCDLT-UHFFFAOYSA-N	255.321	3.453	30	40	CGEB	
C=CCN(CC(F)(F)F)C(=O)Nc1cccc(C#N)c1	49516726	AQUWRQLWSSIQJA-UHFFFAOYSA-N	283.253	3.140	30	40	CGEB	
CCCN(CCC)c1nn(-c2ccc(C)c(C)c2)nc1C#N	256048841	WOFFRBFWUNHMHH-UHFFFAOYSA-N	297.406	3.382	30	40	CGEB	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@H]12	263638402	UPNVKIZABMRHNR-OAGGEKHMSA-N	290.359	3.092	30	40	CGEB	biogenic,in-vitro
N#Cc1ccccc1CO/N=C/c1ccc(F)cc1	15553139	JFEDUYTYVXFVST-VCHYOVAHSA-N	254.264	3.248	30	40	CGEB	
CC(=O)c1ccc(NCc2ccccc2C#N)cc1	36397293	VLTIVHOHBWGTGS-UHFFFAOYSA-N	250.301	3.373	30	40	CGEB	
CCc1nc(NC(=O)c2ccc(C#N)cc2)sc1C	40539554	DARNRFJSBYGWJL-UHFFFAOYSA-N	271.345	3.138	30	40	CGEB	
N#Cc1ccc(COC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	104885394	WKVOYVDBDLQUCC-SOUVJXGZSA-N	255.317	3.038	30	40	CGEB	
N#C[C@@]1(c2ccccc2)C=C[C@@H](C(=O)c2ccccc2)O1	1670379	ZIRIECLYIZAGCL-FUHWJXTLSA-N	275.307	3.243	30	40	CGEB	
CC(C)(C#N)c1ccc(NC(=O)c2ccncc2)cc1	25438046	DKODBABYWNEBAS-UHFFFAOYSA-N	265.316	3.135	30	40	CGEB	
N#Cc1cc(N)ccc1NCc1ccccc1Cl	20134981	VDQHFQLLPRFQPI-UHFFFAOYSA-N	257.724	3.406	30	40	CGEB	
CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1cc(C)cc(C)c1O2	100490077	ODZKOUCQIUJTTP-INIZCTEOSA-N	287.315	3.097	30	40	CGEB	
CN(C)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1	2561952	NDENDJCTMXBJEU-UHFFFAOYSA-N	292.338	3.128	30	40	CGEB	
C/N=C1\S/C(=C/c2ccc(OC(C)C)cc2)C(=O)N1C	100248831	XZNNEQXHTSIFEE-CKILHFAHSA-N	290.388	3.006	30	40	CGEB	
N#Cc1ccc(C(=O)Nc2ccccc2Cl)cc1	3429828	PREMZNHFDIWJAN-UHFFFAOYSA-N	256.692	3.464	30	40	CGEB	
N#C[C@H](C(=O)C1CCCCC1)c1nc2ccccc2[nH]1	4005307	HSBMKQZKXKRZHQ-GFCCVEGCSA-N	267.332	3.319	30	40	CGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C(F)(F)F)C1	5688342	OXURTGORONWHSZ-SNVBAGLBSA-N	299.252	3.245	30	40	CGEB	
CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC2)n1	7995266	UABKBGZMTVFYHG-UHFFFAOYSA-N	296.399	3.337	30	40	CGEB	
C[C@H](C#N)CNC(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1	71915493	LITCMVXKLSAJLE-MNOVXSKESA-N	298.308	3.160	30	40	CGEB	
N#C[C@@H]1CC[C@H](OC(=O)c2cccc3ncccc23)C1	97034357	YZGAAZZREQZWMC-NEPJUHHUSA-N	266.300	3.084	30	40	CGEB	
C=CCNC(=O)[C@H](C)Oc1cccc(C(C)(C)C)c1	39995766	YLNNYCSTWNSYAZ-LBPRGKRZSA-N	261.365	3.054	30	40	CGEB	
CCC(CC)CS(=O)(=O)/N=C(\O)[C@H]1CC=CCC1	79037114	FSADDUBYQNAVCU-LBPRGKRZSA-N	273.398	3.065	30	40	CGEB	
CC1(C)OB(c2ccnc(-c3ccccc3F)c2)OC1(C)C	198088647	JBXKPLKYBFUKEK-UHFFFAOYSA-N	299.154	3.187	30	40	CGEB	
CO/N=C1\c2ccccc2-c2[nH]nc(C(C)(C)C)c21	95929268	NDNVPYFEFAJTDB-QGOAFFKASA-N	255.321	3.086	30	40	CGEB	
C[C@H](OC(=O)C(C)(C)C#N)c1ccc(OC(F)F)cc1	96407086	UOWVEVXLEQCDNG-VIFPVBQESA-N	283.274	3.442	30	40	CGEB	
CC(=O)c1ccc2cc(Oc3nccnc3C#N)ccc2c1	96452691	GLUFKWYOLLAOIY-UHFFFAOYSA-N	289.294	3.496	30	40	CGEB	
Cc1ccc(C)c(CC(=O)[C@H](C#N)c2nc(C)cs2)c1	96403784	XEGHBZFOPQFDNN-AWEZNQCLSA-N	284.384	3.487	30	40	CGEB	
Cc1c(NCC#Cc2ccc(Cl)cc2)cccc1C(N)=O	72314417	MTHIUTWTDCLEPQ-UHFFFAOYSA-N	298.773	3.211	30	40	CGEB	
C=CCCC(=O)N1CC(n2c(C3CC3)nc3ccccc32)C1	1776000971	RWLSZWYRATWNCO-UHFFFAOYSA-N	295.386	3.263	30	40	CGEB	
N#Cc1c(NC(=O)[C@H]2C[C@@H]2c2ccco2)sc2c1CCC2	84432204	JFGSZLRSOLMBHB-QWRGUYRKSA-N	298.367	3.444	30	40	CGEB	
C=CCN(c1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16138311	KAGDCBROIHRBRQ-APBXHAHBSA-N	256.349	3.308	30	40	CGEB	
COc1ccc(/C=N/NC(=S)Cc2ccccc2)cc1	16215949	YEZUVVRYWXZMQO-SFQUDFHCSA-N	284.384	3.189	30	40	CGEB	
COC(=O)c1ccccc1/N=C/Cc1ccccc1	5997553	UTUBQSIVMXUACR-SFQUDFHCSA-N	253.301	3.418	30	40	CGEB	
N#CC1(C(=O)Nc2cnc3ccccc3c2)CCCC1	25157213	PFFVHRMQQNJHON-UHFFFAOYSA-N	265.316	3.257	30	40	CGEB	
C#CCn1/c(=N/C(=O)CCC)sc2c(C)cc(C)cc21	100910373	ZWHZALPZWBYNIU-MSUUIHNZSA-N	286.400	3.180	30	40	CGEB	
C#Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1	22530821	IIEZOVVLGRLMOQ-DHZHZOJOSA-N	265.287	3.459	30	40	CGEB	
C#CCN[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1	24601113	QWHDSPYFIGEZET-SFHVURJKSA-N	288.350	3.315	30	40	CGEB	
C=CCNC(=O)CSc1c(Cl)cccc1Cl	3125515	VSPXINROFHWZBL-UHFFFAOYSA-N	276.188	3.388	30	40	CGEB	
COc1cccc([C@H](C#N)c2cnc3ccccc3n2)c1	1703189	JWUPMOLYAOEPHX-AWEZNQCLSA-N	275.311	3.294	30	40	CGEB	
O=C(/C=C/c1csnn1)c1cccc(Cl)c1	44013298	BKRBFHZONXNYJL-SNAWJCMRSA-N	250.710	3.088	30	40	CGEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CC[C@@H]2CCCC[C@@H]2C1	100993726	GKXBUTVDRHQGAG-CZYFUEPGSA-N	262.397	3.127	30	40	CGEB	
CC1=NC(=N)S/C1=N\Nc1ccc(Br)cc1	100482471	XRVDWGWVMBZDKT-LWKLEPQFSA-N	297.181	3.317	30	40	CGEB	
C/C(Cl)=C/C(=O)c1c(C)nn(-c2ccccc2)c1O	104233966	JYENZIPBDCEVFP-HJWRWDBZSA-N	276.723	3.212	30	40	CGEB	
COc1ccc(OCCOc2ccc(C#N)cc2OC)cc1	5429879	YXIWNPQHHNRLNL-UHFFFAOYSA-N	299.326	3.033	30	40	CGEB	
C#CCN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O	409048035	QMYJTBJJZPAWSS-DHZHZOJOSA-N	277.732	3.010	30	40	CGEB	
CNc1ccc(CNc2ccc(CC#N)cc2)cc1[N+](=O)[O-]	97115666	FIJIFJWCBSYLOH-UHFFFAOYSA-N	296.330	3.315	30	40	CGEB	
N#CCCSc1ccccc1NC(=O)C1CCC1	95953422	FHSQWWIGMVFQEH-UHFFFAOYSA-N	260.362	3.431	30	40	CGEB	
C=CCNC(=S)Nc1ncc(Cl)c(C)c1Cl	223918678	IVMAIYBWGHKXCS-UHFFFAOYSA-N	276.192	3.169	30	40	CGEB	
C=CCN(c1nc(C(F)(F)F)ccc1C#N)C1CC1	95437110	OLYKSWGRAONMSI-UHFFFAOYSA-N	267.254	3.127	30	40	CGEB	
O=C1/C(=C\c2cccc([N+](=O)[O-])c2)COc2ccccc21	6062372	NBQPUTOGVZAGGJ-WQLSENKSSA-N	281.267	3.254	30	40	CGEB	
Cc1ccc(-n2cnc3cc(C#N)c(C#N)cc32)cc1	15080237	HIKFXFIPLXRXGK-UHFFFAOYSA-N	258.284	3.077	30	40	CGEB	
C#CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1	8116607	IXWKNWKCDSFUTR-QGOAFFKASA-N	265.312	3.458	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(F)c(F)c1	620317141	IOVLQWWINNMAQF-TXEJJXNPSA-N	263.287	3.288	30	40	CGEB	
CC[C@H]1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21	51319040	BDOLJZYNDVOOKX-HNNXBMFYSA-N	295.386	3.304	30	40	CGEB	
C=CCOCc1c(-c2ccccc2)nn(C)c1Cl	3135125	AYFOQLMVZSMEFQ-UHFFFAOYSA-N	262.740	3.443	30	40	CGEB	
COc1ccccc1NC(=S)N/N=C/c1ccccc1	1094304	DQKQWFATQVECCT-LFIBNONCSA-N	285.372	3.016	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3c(C)cccc32)cc1	7931112	JVWYMLBESCVCIO-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
CCN(CC)CC1CCN(Cc2cccc(C#N)c2)CC1	47973831	LFSYKVMKCRRZKB-UHFFFAOYSA-N	285.435	3.112	30	40	CGEB	
C=CCC(CC=C)C(=O)Nc1cccc(Cl)c1C(N)=O	84638108	VASVVJBJBUBIFT-UHFFFAOYSA-N	292.766	3.146	30	40	CGEB	
CCN(CCC#N)C(=O)[C@@H](C)CCc1cccc(F)c1	84774705	NZCAWFQFFXDFMY-ZDUSSCGKSA-N	276.355	3.157	30	40	CGEB	
Cc1ccccc1/[N+]([O-])=C/c1ccc(N(C)C)cc1	4031832	UAMXDYCCNMCNKA-PDGQHHTCSA-N	254.333	3.322	30	40	CGEB	
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1Cl	408911725	OGYUQHNHHILXRA-UFWORHAWSA-N	299.765	3.221	30	40	CGEB	
COc1cc2c(cc1/C=N/c1ccccc1C)OCO2	409095178	HHNUEERMPWJXJB-RQZCQDPDSA-N	269.300	3.483	30	40	CGEB	
C/C(c1cccs1)=[N+](/[O-])[C@@H](C)/C(=N/O)c1cccs1	102158944	CFOACGHCTIHPNJ-ZENBTOBFSA-N	294.401	3.396	30	40	CGEB	
CCOC(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C	145470	HTHMBJBTXMRXDG-UHFFFAOYSA-N	294.376	3.090	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2[C@H]3CCC[C@@H]2CC3)cc1	2149718	GNDJFNPPJDGCLR-NNQSOWQGSA-N	280.389	3.279	30	40	CGEB	
C[C@H](CC#N)n1nc(C(F)(F)F)c2c1CCCC2	12395612	CKPDLECWDNLGIY-MRVPVSSYSA-N	257.259	3.255	30	40	CGEB	
CC(=O)Nc1ccc(/C=N/CCc2cccs2)cc1	12768953	GVDNGVKLLMBNPH-LFIBNONCSA-N	272.373	3.368	30	40	CGEB	
N#C[C@@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2s1	48520578	ROPORSCUYGQOOZ-MNOVXSKESA-N	286.356	3.042	30	40	CGEB	
C[C@H]1Cc2ccccc2N1CC(=O)Nc1sccc1C#N	3536989	ZUNPMLQOUZOUMJ-NSHDSACASA-N	297.383	3.009	30	40	CGEB	
C[C@H]1CO[C@H](c2ccccc2)CN1C(=O)C1(C#N)CCCC1	71894178	UGHLTKBQEWVIDM-HOCLYGCPSA-N	298.386	3.059	30	40	CGEB	
C#CCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1	35018441	NJTUBCSVFJMCPZ-UHFFFAOYSA-N	282.299	3.219	30	40	CGEB	
C=CCOc1ccc(NC(=S)NCc2ccccn2)cc1	225330431	KBOIIXDQTBRRML-UHFFFAOYSA-N	299.399	3.133	30	40	CGEB	
N#Cc1cc(SC(F)(F)F)c(OC(F)(F)F)cn1	91252870	QMVUTHHWDQANDE-UHFFFAOYSA-N	288.172	3.464	30	40	CGEB	
C[C@@H](CCc1ccccc1)NC(=O)C1(C#N)CCCC1	20962377	CKJWUVHFSMJJEY-AWEZNQCLSA-N	270.376	3.208	30	40	CGEB	
COc1ccc(/N=C(/N)N2CCCc3ccccc32)cc1	5853804	LLUOEUXXZUZEJS-UHFFFAOYSA-N	281.359	3.094	30	40	CGEB	
O=C1c2ccccc2CC[C@]12O[C@H]2c1ccc(F)cc1	163821	AOJSZYRQBJDUAE-IRXDYDNUSA-N	268.287	3.465	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)CCc1ccccc1F	25102312	VSCMGCMOZAQTKM-UHFFFAOYSA-N	296.345	3.289	30	40	CGEB	
Cc1ccc(C)c(OCc2nnc(SCCC#N)o2)c1	40457018	ZUTGRWQPDXADEM-UHFFFAOYSA-N	289.360	3.271	30	40	CGEB	
Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)o1	20479788	CZVYJCSLTZWIAE-VIFPVBQESA-N	267.332	3.229	30	40	CGEB	
C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(C)cc1O	104894420	YLTIRENWSLYFIZ-GZTJUZNOSA-N	284.315	3.235	30	40	CGEB	
Cc1ccc(C)c(NC(=O)[C@H](C#N)Cc2cccnc2)c1	420105	RQBIKXDJAAJBEN-HNNXBMFYSA-N	279.343	3.019	30	40	CGEB	
CC[C@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@H]12	1421391	SZYRLEUXZRXBLL-VXGBXAGGSA-N	275.392	3.093	30	40	CGEB	
N#Cc1ccc(NC[C@@H](c2ccco2)N2CCCCC2)nc1	44893301	UXWNMTIRYLLPEE-HNNXBMFYSA-N	296.374	3.185	30	40	CGEB	
Cc1ccc(SC2CCCC2)c(C(=O)NCC#N)c1	96494407	SIDJWTQTOKUOJD-UHFFFAOYSA-N	274.389	3.283	30	40	CGEB	
CN(C(=O)C1(C#N)CCCC1)[C@@H]1CCc2ccccc2C1	71907541	NVZCKWPUAXORDB-MRXNPFEDSA-N	282.387	3.086	30	40	CGEB	
N#Cc1c(NC(=O)c2ccccc2O)sc2c1CCCC2	8869339	NWUYLJCKNAEWIT-UHFFFAOYSA-N	298.367	3.456	30	40	CGEB	
C=CCNC(=S)Nc1ccc(Oc2ccccc2)nc1	223920656	MYJOGSJGSFYFBL-UHFFFAOYSA-N	285.372	3.346	30	40	CGEB	
N#CC(c1ccccc1)(c1ccccc1)[C@H]1CCNC1	34111388	AQQVYYRHEMSRRM-KRWDZBQOSA-N	262.356	3.106	30	40	CGEB	in-vitro
N#Cc1ccccc1COc1ccc2c(c1)C(=O)CC2	36708210	JBYNEBWWEUVWQC-UHFFFAOYSA-N	263.296	3.266	30	40	CGEB	
N#C[C@@H]1[C@H]2c3ccccc3[C@@H](c3c(C=O)cccc32)[C@H]1C#N	105315776	HMFYKDUPZNZYQX-PBWTXFEYSA-N	284.318	3.369	30	40	CGEB	
O/N=C1\CCCc2nn(-c3ccc(Cl)cc3Cl)nc21	477563	RSCPKYRKFMXPEV-LICLKQGHSA-N	297.145	3.089	30	40	CGEB	
CCOc1cc(C(=O)O)ccc1OCc1ccc(C#N)cc1	22264391	ZBIDURKJTPECRQ-UHFFFAOYSA-N	297.310	3.234	30	40	CGEB	
N#Cc1cccc(/C=C/C(=O)c2cccc(C#N)c2)c1	34487084	VSGLGCQGGMQQLL-BQYQJAHWSA-N	258.280	3.326	30	40	CGEB	
CC(C)(C)c1nnc(/N=C(\O)c2ccccc2)s1	1436626	LJSVXFHBEZTGNY-UHFFFAOYSA-N	261.350	3.472	30	40	CGEB	
Cc1c(/C=C/C(=O)c2ccc(OC(F)F)cc2)cnn1C	6527488	VKCPTPBTHWQIQX-VMPITWQZSA-N	292.285	3.226	30	40	CGEB	
N#Cc1c(-c2ccccc2)cc(-c2ccc(N)cc2)[nH]c1=O	8653400	NRBGWKCGLDSKDE-UHFFFAOYSA-N	287.322	3.163	30	40	CGEB	
CC1(C)[C@]2(C)CC[C@]1(C=O)c1nc3ccccc3nc12	103707895	YUEHQWNSMGETAP-SJORKVTESA-N	266.344	3.158	30	40	CGEB	
Cc1ccc(/N=C2/C(=O)N(C)c3ccccc32)cc1	13465610	ISVODKXPQNTMCZ-BMRADRMJSA-N	250.301	3.092	30	40	CGEB	
Cc1cccc2cc(/C=N/NCc3ccccc3)c(O)nc12	13807478	JMMNJQNEPOFIRP-UDWIEESQSA-N	291.354	3.373	30	40	CGEB	
CC(C)N(C(=O)/C=C/c1ccccc1C#N)C1CCC1	75145083	SAIXUPCHCIYRLO-ZHACJKMWSA-N	268.360	3.361	30	40	CGEB	
COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1	31658626	DGJRRYXJIRLUID-GDNBJRDFSA-N	271.276	3.049	30	40	CGEB	
C[C@@H](NC(=O)CC#N)c1cc(F)c(Cl)cc1Cl	184987659	OTKUWTAGFCBIKV-ZCFIWIBFSA-N	275.110	3.223	30	40	CGEB	
F[C@@H](OC(F)(F)C(F)(F)Br)C(F)(F)F	100047593	PQYYZHFOOPHVJM-SFOWXEAESA-N	296.939	3.441	30	40	CGEB	
CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1O	19074783	OBRQWFNRZWJTSQ-UHFFFAOYSA-N	294.306	3.254	30	40	CGEB	
COc1ccc(/C=C2/Oc3ccccc3C2=O)cc1OC	205608004	FJYHPGCVLUAPLZ-MHWRWJLKSA-N	282.295	3.320	30	40	CGEB	
N#Cc1cccc(C(=O)Nc2ccc(Cl)c(C#N)c2)c1	32859880	XCIWLSMMGGPZPA-UHFFFAOYSA-N	281.702	3.336	30	40	CGEB	
O=C(C=Cc1ccc(OC[C@H]2CO2)cc1)c1ccccc1	2049243837	PQPTYTNIRCXCAV-KRWDZBQOSA-N	280.323	3.360	30	40	CGEB	
N#CC1(C(=O)NCc2ccccc2Cl)CCCC1	20962359	PGTOTDWHPAMQNF-UHFFFAOYSA-N	262.740	3.040	30	40	CGEB	
COc1ccsc1C(=O)N[C@@H](C#N)c1ccccc1C	79352584	GPDFFBJADCIPEE-LBPRGKRZSA-N	286.356	3.060	30	40	CGEB	
CCCC[C@@H]1SC(NN=C2CCCCC2)=NC1=O	4753365	GWBDZYUFBUEDBD-NSHDSACASA-N	267.398	3.084	30	40	CGEB	
C=CCNC(=O)CCc1ccc(-c2ccc(OC)cc2)o1	11692912	HZAXPTIRCXWGRV-UHFFFAOYSA-N	285.343	3.190	30	40	CGEB	
Cc1ccc(S(=O)(=O)OC2[C@@H]3CCC[C@@H]2CC3)cc1	101022195	GNDJFNPPJDGCLR-CHWSQXEVSA-N	280.389	3.279	30	40	CGEB	
Fc1cccc(F)c1/C=N/c1ccc2c(c1)OCCO2	3236508	VIJQBCNUPMKPEY-GIJQJNRQSA-N	275.254	3.487	30	40	CGEB	
C/C(=N\c1ccccn1)c1cc2ccccc2oc1=O	68601458	BMFGQNLORBTSJR-WOJGMQOQSA-N	264.284	3.329	30	40	CGEB	
C/C(=N\NC(=S)NC1CCCCC1)c1cccs1	6317166	DCJHNCHHNUNCPX-XNTDXEJSSA-N	281.450	3.269	30	40	CGEB	
C/C(=N\NCc1ccccc1Cl)c1ccc(O)cc1O	408710663	UCSCUCWZVUIWFR-VCHYOVAHSA-N	290.750	3.265	30	40	CGEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccc(Cl)s2)nc1	408914844	ZERDCWDTPSTZJQ-MLPAPPSSSA-N	282.712	3.151	30	40	CGEB	
N#Cc1ccc(C(=O)OCc2ccccc2F)c(F)c1	409213606	VDGCRBBGXFNZQH-UHFFFAOYSA-N	273.238	3.193	30	40	CGEB	
Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1	36450536	YZGJDVPXFMTQRZ-UHFFFAOYSA-N	268.378	3.281	30	40	CGEB	
CC1CCN(C(=O)CSc2ccc(C#N)cc2F)CC1	98013154	AJIKWBMNHDDVHQ-UHFFFAOYSA-N	292.379	3.048	30	40	CGEB	
C=C1CCC[C@]2(C)C[C@]3(OC)OC(=O)C(C)=C3C[C@H]12	85850591	JYNGEEVMOBHTOS-WQVCFCJDSA-N	262.349	3.359	30	40	CGEB	biogenic,in-vitro
CC(=O)OCC#Cc1ccc(-c2ccccc2)s1	28541016	QWLHSFULTXXQLE-UHFFFAOYSA-N	256.326	3.330	30	40	CGEB	biogenic,in-vitro
C#CCN(CCc1ccccc1)CC(=O)c1ccccc1	78558835	CONMRKLPYQKMPY-UHFFFAOYSA-N	277.367	3.047	30	40	CGEB	
C#Cc1cccc(N[C@@H](C)C(=O)Nc2sccc2C#N)c1	30010360	VZSLKBMYNBGZOM-NSHDSACASA-N	295.367	3.040	30	40	CGEB	
N#C[C@@H](C(=O)Nc1ccccc1)C(=O)c1ccccc1Cl	103504156	DUSBEVXWIWYFFS-CYBMUJFWSA-N	298.729	3.301	30	40	CGEB	
Cc1ccc([C@@H](O)C#C[C@H](O)c2ccc(C)cc2)cc1	1561815	CZSRHXNXONGJNI-ROUUACIJSA-N	266.340	3.074	30	40	CGEB	
C=CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	2290768	SLARZQHNLGEXOZ-GRDNDAEWSA-N	280.432	3.007	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(Cl)cc1	25100187	DUPBLJHBASPVDV-UHFFFAOYSA-N	298.773	3.413	30	40	CGEB	
COc1ccc([C@@H]2O[C@@H]2C(=O)c2ccc(C)cc2)cc1	3305507	DTJXZSSJZDLWGV-DLBZAZTESA-N	268.312	3.326	30	40	CGEB	
COc1ccccc1CN/N=C/c1ccccc1Cl	20761893	CRVBGJJICALRFL-LICLKQGHSA-N	274.751	3.472	30	40	CGEB	
CCCCNC(=S)N/N=C1/CCCCc2ccccc21	13132920	UBMLDNSHFQAQNH-SDXDJHTJSA-N	289.448	3.381	30	40	CGEB	
Fc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1	4475763	CAFXAIAYCZZHIF-VCHYOVAHSA-N	293.305	3.124	30	40	CGEB	
Cc1cc(C(=O)O)ccc1N/C=C/C(=O)C(C)(C)C	4676992	YFWIJMMAUMBYOF-BQYQJAHWSA-N	261.321	3.234	30	40	CGEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1O	409343264	DRGKHXZQEPAFID-MDZDMXLPSA-N	257.289	3.492	30	40	CGEB	
N#Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1	4966430	DPWRPCOWFUERDS-UHFFFAOYSA-N	299.713	3.251	30	40	CGEB	
C=C(C)CN1CCC(Oc2c(OC)cccc2OC)CC1	69453061	HXTLGNNRCQETPQ-UHFFFAOYSA-N	291.391	3.123	30	40	CGEB	
Cc1ncsc1/C=C/C(=O)c1ccc2c(c1)OCO2	84065579	OMFPCLRLGKQYFJ-HWKANZROSA-N	273.313	3.076	30	40	CGEB	
O=C1N/C(=N/c2ccc(O)cc2)S/C1=C\c1ccccc1	18006336	INLYXDRNSVBQOC-UVTDQMKNSA-N	296.351	3.284	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2)nc(=S)[nH]c1O	18127222	XHPUHYGYTQUAMV-UHFFFAOYSA-N	263.709	3.037	30	40	CGEB	
CSc1ccc(NCc2cc(C#N)cs2)cn1	95430884	IWLNZNVFLCLSQP-UHFFFAOYSA-N	261.375	3.349	30	40	CGEB	
N#CCOc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1	22650257	OAWHAOIZZMXLFD-UHFFFAOYSA-N	288.253	3.119	30	40	CGEB	
Cc1cc(/C=N\NC(N)=S)c(C)c2c1oc1ccccc12	33600966	WYGNEYQGRRRCEB-LSCVHKIXSA-N	297.383	3.370	30	40	CGEB	
Cc1ccc(COc2nn(C(C)C)c(N)c2C#N)c(C)c1	225831643	QGFATLUYSYUHAI-UHFFFAOYSA-N	284.363	3.114	30	40	CGEB	
CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1	225324510	ZULORWKZIKMLLL-CYBMUJFWSA-N	293.750	3.034	30	40	CGEB	
C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)c1ccc(F)cc1)C[C@]32C	253591001	MVYNISOQNNPJIE-NKGKWGDASA-N	298.361	3.370	30	40	CGEB	
CCO[C@@H](C)OCC#Cc1cc(F)cc(Cl)c1	95633310	QGHJDJGHKUGQJP-SNVBAGLBSA-N	256.704	3.230	30	40	CGEB	
C[C@@H](CCC=O)C1CCN(C(=O)OC(C)(C)C)CC1	310013463	LZMGHJUMIOMQFW-LBPRGKRZSA-N	269.385	3.249	30	40	CGEB	
Cc1nc(N2CC(C(F)(F)F)C2)c(C#N)c(C)c1Cl	2298041643	YJWZYNBRDXMIEQ-UHFFFAOYSA-N	289.688	3.222	30	40	CGEB	
O=C(Nc1cccc(Cl)c1)O/N=C\c1cccnc1	5662939	DUUXBQIXJMSRNN-SXGWCWSVSA-N	275.695	3.318	30	40	CGEB	
CC[C@@H](C)CN(CC)[C@@H](C)C(=O)Nc1cccc(C#N)c1	93250932	BORTWEBTDIHPII-KGLIPLIRSA-N	287.407	3.253	30	40	CGEB	
N#Cc1cccc(NC(=O)c2cc(F)c(F)c(F)c2F)c1	10219541	VQZJNPSVWZJYNU-UHFFFAOYSA-N	294.207	3.367	30	40	CGEB	
CC(C)c1nc(C#N)c(NCCc2ccccc2)o1	26458812	RPFOXIKSHYCOFY-UHFFFAOYSA-N	255.321	3.324	30	40	CGEB	
N#CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1	58308803	ZUBHTOCXANMDAD-UHFFFAOYSA-N	269.131	3.122	30	40	CGEB	
CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1	12641727	CPTDYBYQWYZDQO-UHFFFAOYSA-N	296.286	3.168	30	40	CGEB	
C[C@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@H]1c1ccco1	100527690	QDWKJWZJSSEORS-YJVYHXDNSA-N	260.293	3.115	30	40	CGEB	
COc1ccc2c(C)cc(N/N=C/c3ccncc3)nc2c1	4159964	QNIJRXWJQYBHAZ-YBFXNURJSA-N	292.342	3.393	30	40	CGEB	
COC(=O)c1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1	5560546	MCDMYLGBNQDNHS-MDDWGPDPSA-N	274.364	3.070	30	40	CGEB	
CCCCOc1ccc(/C=N/n2cn[nH]c2=S)cc1	5848908	PHSYBOMDBCQANT-OQLLNIDSSA-N	276.365	3.002	30	40	CGEB	
CC[C@@H](C#N)NC(=O)c1cc(C2CC2)nc2ccccc12	69633288	BFRVEKXGWINITC-LBPRGKRZSA-N	279.343	3.144	30	40	CGEB	
N#Cc1ccc(NC(=O)CCCOCc2ccccc2)cc1	20261415	VLKNUIRMYIEWDX-UHFFFAOYSA-N	294.354	3.494	30	40	CGEB	
CCOc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1	36057302	UAIVOFJBQKKOCT-JXMROGBWSA-N	270.332	3.023	30	40	CGEB	
C(=N\Nc1nc2ccccc2s1)\c1cccnc1	31719486	MBSXNBUZWLNWAN-DHDCSXOGSA-N	254.318	3.137	30	40	CGEB	
Cc1cc(Br)ccc1B1OC(C)(C)C(C)(C)O1	196090904	FKPSBWGILUHLDA-UHFFFAOYSA-N	297.001	3.057	30	40	CGEB	
CCSC(=O)N1c2ccc(OC)cc2C=C[C@H]1C#N	5024034	RRBZCSKOQKCQJF-NSHDSACASA-N	274.345	3.294	30	40	CGEB	
CC(/C=C\c1cccs1)=N/C(S)=N/C(=N)S	5411968	YXIOUDLMRQPQGZ-QAWFIIPJSA-N	269.420	3.373	30	40	CGEB	
CCCC[n+]1ccc(/C(=N\O)c2ccccc2)cc1	5421372	JETYPRPDEPXTJI-UHFFFAOYSA-O	255.341	3.001	30	40	CGEB	
CCCCCCCN1CCC[C@@H](OC(=O)N(C)C)C1	104155358	WTBZBGHEOFRDCZ-CQSZACIVSA-N	270.417	3.119	30	40	CGEB	
CC(C)C(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2	4070046	COYZXSKROYHMOH-SECBINFHSA-N	262.378	3.339	30	40	CGEB	
CCn1c2ccccc2n2c(=O)c(Cl)c(C)c(C#N)c12	1611472	MCALWWSNIKOEMP-UHFFFAOYSA-N	285.734	3.108	30	40	CGEB	
CC(=O)Nc1sc(SCC#N)nc1-c1ccccc1	35681843	QFYFUPQKQDXHDT-UHFFFAOYSA-N	289.385	3.384	30	40	CGEB	
C[C@]1(/[N+]([O-])=C/c2cccc(Cl)c2)CCCCC1=O	1919872	DHFBUXJSJMKZEF-FBKCMUNRSA-N	265.740	3.171	30	40	CGEB	
C[C@@H](NC(=O)CCc1ccc(C#N)cc1)c1cccs1	10708387	XIDCWBVMOAFAQW-GFCCVEGCSA-N	284.384	3.430	30	40	CGEB	
N#Cc1ccccc1NC(=O)CCc1ccsc1	12993153	GIFMQMLQFBDWKO-UHFFFAOYSA-N	256.330	3.191	30	40	CGEB	
C=C(Br)CNC(=O)[C@@H]1C[C@@H]1c1cccc(C)c1	84210693	WSJGWVPAKYNVCJ-CHWSQXEVSA-N	294.192	3.123	30	40	CGEB	
N#Cc1cccc(CNC(=O)N2CCC[C@@H]3CCC[C@@H]32)c1	76085506	IMAIUUMKXWNEDS-HOTGVXAUSA-N	283.375	3.032	30	40	CGEB	
COc1ccc2c(c1)c(CC#N)cn2C(=O)OC(C)(C)C	35940988	HKWNAOBNNGDQAS-UHFFFAOYSA-N	286.331	3.499	30	40	CGEB	
CC(=O)Nc1ccc2nc(NN=C(C)C)sc2c1	72229634	BNNXIXQVPPTKEK-UHFFFAOYSA-N	262.338	3.062	30	40	CGEB	
CC[C@H](C)n1nc(Cc2ccccc2F)c(C#N)c1N	225833180	RMVVMHYKDLECGS-JTQLQIEISA-N	272.327	3.038	30	40	CGEB	
Cc1ccc(O)c(/C=N\CC/N=C/c2cc(C)ccc2O)c1	17312880	WSRQROBNCMXICJ-UHWBUFEVSA-N	296.370	3.253	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccco2)cc(OC)c1OC	16195166	RJHRFPAQAZJXDX-VOTSOKGWSA-N	288.299	3.202	30	40	CGEB	
CC(C)(C(=O)Nc1ccccc1C#N)c1ccccc1	19510019	DJJJLLIRIXOQMI-UHFFFAOYSA-N	264.328	3.475	30	40	CGEB	
C=CCNC(=O)c1sc(-c2ccccc2)nc1C	3069968	JHIPDWUEAWXRRB-UHFFFAOYSA-N	258.346	3.034	30	40	CGEB	
O=C1CN(Cc2ccccc2)/C(=N\Cc2ccccc2)S1	59483975	ONQZPKZYZVILRN-ISLYRVAYSA-N	296.395	3.318	30	40	CGEB	
O=C1Nc2cc(Cl)ccc2N/C1=C\C(=O)c1ccccc1	104238117	MJEQZGUYSNGRPW-ZROIWOOFSA-N	298.729	3.471	30	40	CGEB	
CC(C)Cn1ccnc1CNc1ccc(C#N)cc1F	95429651	KANCAHRKMZIIDX-UHFFFAOYSA-N	272.327	3.162	30	40	CGEB	
COc1ccc(OC)c(C(=O)/C=C/c2cccc(C#N)c2)c1	14176485	LDEXWQQXXOZBRL-SOFGYWHQSA-N	293.322	3.472	30	40	CGEB	
CN(C(=O)/C=C/c1cccc2cccnc12)C1(C#N)CCC1	66322486	WUQOZVOQXDOSNZ-CMDGGOBGSA-N	291.354	3.153	30	40	CGEB	
C#CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1	408613045	WTHRXMGNFZZQRJ-UHFFFAOYSA-N	282.299	3.219	30	40	CGEB	
C=C(C)[C@@H]1CC[C@](C)(O)[C@H](NCc2ccccc2)C1	83253345	MVTOQJOOEKBQMJ-ZACQAIPSSA-N	259.393	3.272	30	40	CGEB	
CCCCn1nc(OCc2cccc(C)c2)c(C#N)c1N	225832194	MMPCOOILYMKSGO-UHFFFAOYSA-N	284.363	3.025	30	40	CGEB	
C[C@@H]1CCCCN1CCCCNc1cnccc1C#N	94136733	VMSHAQIGSPYTBH-CQSZACIVSA-N	272.396	3.020	30	40	CGEB	
Cc1ccoc1C(=O)[C@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	106867758	NVIJAAFZQXYZSO-IGQOVBAYSA-N	285.343	3.306	30	40	CGEB	
O=S1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1	17174224	QFXSAPIDISAYKZ-UUVAVEHKSA-N	260.314	3.095	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1	6381897	WCCHVTMSZURADI-IZZDOVSWSA-N	263.296	3.463	30	40	CGEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	102196857	VQEPEYAAGGUCSA-MZGVZZPPSA-N	268.360	3.113	30	40	CGEB	
N#Cc1ccccc1COC(=O)c1ccc(Cl)c(N)c1	10876247	LQVREBHGJQNNLA-UHFFFAOYSA-N	286.718	3.151	30	40	CGEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1nccs1)C2	532441	GDVQIRCVJXZVOA-HZMBPMFUSA-N	262.378	3.464	30	40	CGEB	
Cc1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1	4719274	XPWPPCZIJFIZOU-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
Cc1ccc(-n2c(C)cc(/C=N/N3CCOCC3)c2C)cc1	3576226	DKRXHBOACZHDJP-CPNJWEJPSA-N	297.402	3.069	30	40	CGEB	
C=CCO/N=C/c1c[nH]c2ccc(Br)cc12	4107033	KRUIVAMDACDYDM-OVCLIPMQSA-N	279.137	3.467	30	40	CGEB	
CCN(/C=N/c1c(C#N)sc2nc3ccccc3n12)CC	5130554	NNDQXBFOFHTVQG-LICLKQGHSA-N	297.387	3.422	30	40	CGEB	
N#Cc1cccnc1SCc1nnc(-c2ccccc2)o1	7051855	SKZJSLJDPSILTI-UHFFFAOYSA-N	294.339	3.296	30	40	CGEB	
CCc1csc([C@H]2CCCN(c3cnccc3C#N)C2)n1	95994732	RTDBBTDIRKCMQT-ZDUSSCGKSA-N	298.415	3.356	30	40	CGEB	
N#C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1	33689896	LHKVKWYSDARUCV-MSOLQXFVSA-N	262.356	3.426	30	40	CGEB	
COc1ccccc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1	71977146	WKUFVJLMBYHKBU-MDZDMXLPSA-N	283.283	3.500	30	40	CGEB	
CCCN(CC#N)C(=O)c1cccc2ccccc12	44373136	FNGWSWZGQSRQNY-UHFFFAOYSA-N	252.317	3.216	30	40	CGEB	
COc1cc2c(cc1/C=N/c1cccc(F)c1)OCO2	558908	GNGIPHZSSJSMRZ-CAOOACKPSA-N	273.263	3.314	30	40	CGEB	
COc1ccc(/C=C2\C(=O)C(=O)c3ccccc32)c(OC)c1	3152752	KBZQPKTUVFTKJI-DHDCSXOGSA-N	294.306	3.010	30	40	CGEB	
COc1ccccc1/C=N\N=C/c1ccccc1OC	17379447	LFZBMHONPSOTMH-WHYMJUELSA-N	268.316	3.157	30	40	CGEB	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c(=S)[nH]c1=O	5238822	HZAJBIJQIPULCM-UHFFFAOYSA-N	298.154	3.278	30	40	CGEB	
Cc1cc(=O)oc2cc(/N=C/c3cccnc3)ccc12	100740577	WIOWCDBIPYEKFJ-VCHYOVAHSA-N	264.284	3.247	30	40	CGEB	biogenic
CCOC(=O)[C@H](C#N)[C@@H](c1ccc(F)cc1)c1ccco1	506902	IQBBPFRKRLWGRA-UKRRQHHQSA-N	287.290	3.253	30	40	CGEB	
N#CCCSc1nc2ccc([N+](=O)[O-])cc2s1	6028013	NHUOVACSBXIGKK-UHFFFAOYSA-N	265.319	3.210	30	40	CGEB	
C[N+](C)(C)CCCCCCCCCCC(=O)/C=N/O	2221052	YBZXMBANRNNLBI-UHFFFAOYSA-O	271.425	3.233	30	40	CGEB	
CC(C)c1nc([C@@H]2CCCN2Cc2ccccc2C#N)no1	75581737	FAMHKUYIHAFZPK-HNNXBMFYSA-N	296.374	3.402	30	40	CGEB	
Cc1nnc(N2CCC[C@H]2c2cccs2)c(C#N)c1C	29374688	CDAGLGVHTXOCBZ-ZDUSSCGKSA-N	284.388	3.368	30	40	CGEB	
COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1	37266818	HSOGYVWGYYRZBY-UHFFFAOYSA-N	284.281	3.192	30	40	CGEB	
N#Cc1ccc(COc2ccc(N3CCCC3=O)cc2)cc1	7025771	CTNHMWUEWLOWLK-UHFFFAOYSA-N	292.338	3.264	30	40	CGEB	
C=CCNC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1	71909602	PUJDLCYDLQVCPZ-FQEVSTJZSA-N	294.420	3.041	30	40	CGEB	
C[C@@H](C#N)CNC(=O)c1ccccc1-c1ccccc1C#N	69704202	GRINUEHHGPRWEQ-ZDUSSCGKSA-N	289.338	3.115	30	40	CGEB	
C#CCN[C@@H](C)c1ccc(Oc2cccnc2)c(F)c1	95985336	PQMCVKWUIMWTHZ-LBPRGKRZSA-N	270.307	3.297	30	40	CGEB	
CCc1cc(Oc2cnc(C#N)cn2)ccc1Cl	71179288	SZHAXDZXCAXPJB-UHFFFAOYSA-N	259.696	3.356	30	40	CGEB	in-vitro
CCSCC[C@H](C)N(C)C(=O)c1cccc(F)c1C#N	188920319	LKWCRZODTZEVLV-NSHDSACASA-N	294.395	3.301	30	40	CGEB	
C#CCOC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1	73634069	GVFIFIRLTPJPRW-UHFFFAOYSA-N	295.269	3.424	30	40	CGEB	
N#CCCCN(C#N)c1ccc(F)c(Br)c1	89769701	CEUVRVMYXAIJFB-UHFFFAOYSA-N	282.116	3.179	30	40	CGEB	
CC1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1	225866556	GMHJZPJJJOFGIJ-UHFFFAOYSA-N	272.396	3.293	30	40	CGEB	
COc1cc([C@H](C)Nc2ccc(C#N)nc2)ccc1F	195547639	CMDNUFORUOOLDS-JTQLQIEISA-N	271.295	3.274	30	40	CGEB	
COc1ccc(OCCNc2ccccc2C#N)cc1	32806441	ZYQOGXICVQVQHA-UHFFFAOYSA-N	268.316	3.058	30	40	CGEB	
CCCCC(=O)[C@H](C#N)C(=O)Nc1ccc(CC)cc1	102969100	CLGNGRRUPSZONH-AWEZNQCLSA-N	272.348	3.087	30	40	CGEB	
COc1ccc(OC)c([C@@H](C)NCc2cccc(C#N)c2)c1	22817421	DOUSIUHVPPCTRP-CYBMUJFWSA-N	296.370	3.426	30	40	CGEB	
CC1CC(C#N)(C(=O)NC[C@H](Nc2ccccc2)C(C)C)C1	79100714	WFANHRAKBJITCT-HQVVEAJESA-N	299.418	3.179	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1cc(C)cc(C)c1	59103784	UOATZJAIBXACGJ-UHFFFAOYSA-N	290.407	3.329	30	40	CGEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)C(Br)=C2O	100363514	QFWOHEGUBUOTEK-KSBSHMNSSA-N	259.143	3.176	30	40	CGEB	
C[C@@]1(/[N+]([O-])=C/c2cccc(Cl)c2)CCCCC1=O	1919870	DHFBUXJSJMKZEF-KWZJRMENSA-N	265.740	3.171	30	40	CGEB	
N#Cc1ccccc1C(=O)c1cccc(CN2CC=CC2)c1	2515383	RUQRKAFIEVKELN-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
N#Cc1ccccc1C(=O)c1ccc(CN2CC=CC2)cc1	2514885	WQWLJXVVZBRZEW-UHFFFAOYSA-N	288.350	3.161	30	40	CGEB	
Cc1ccc(-n2cnnc2SCCC#N)cc1Cl	9315185	FPVBJBLNYPOZQR-UHFFFAOYSA-N	278.768	3.235	30	40	CGEB	
Cc1cccc(NC(=O)CO/N=C/c2cccs2)c1	5752690	GXIJVLBOZTVGEH-OQLLNIDSSA-N	274.345	3.046	30	40	CGEB	
C=C(C)CN1CCCC[C@@H]1[C@H](C)NC(=O)OC(C)(C)C	72313354	MDUMYHBWIYJQRA-UONOGXRCSA-N	282.428	3.330	30	40	CGEB	
CC1=C(C(=O)c2ccc(Cl)cc2)SC2=NCCN21	41104962	ODXNUYMWSADIGM-UHFFFAOYSA-N	278.764	3.173	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1sc(C)nc1C	620314199	VBFXKEKCNNCLBJ-TXEJJXNPSA-N	262.378	3.083	30	40	CGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1F	5108627	XVAJVWMFTQCGGS-LLVKDONJSA-N	284.290	3.103	30	40	CGEB	
N#CCOc1ccccc1/C=C/C(=O)c1ccccc1	16405475	AHWNGEDVCFWCKQ-ZHACJKMWSA-N	263.296	3.485	30	40	CGEB	
CN(C)c1ccc(/N=C(/C#N)C(=O)c2ccccc2)cc1	100375925	AILCHXHZZVNFEG-MNDPQUGUSA-N	277.327	3.232	30	40	CGEB	
C=C(C)Cn1c(CCCNC(=O)CCC)nc2ccccc21	2721554	LBIQUEJSCCIZAT-UHFFFAOYSA-N	299.418	3.461	30	40	CGEB	
C=CC[n+]1ccccc1/C=C/c1ccc(NC(C)=O)cc1	4774869	BBIUZTIRLBFWSF-UHFFFAOYSA-O	279.363	3.289	30	40	CGEB	
C[C@@H](CCc1ccc(O)cc1)NCc1ccc(C#N)cc1	37140212	BEWPDUBOWULZQR-AWEZNQCLSA-N	280.371	3.375	30	40	CGEB	
CCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1	100992976	KAZDRNZMGKNKOK-UHFFFAOYSA-N	276.380	3.020	30	40	CGEB	
CCn1c(=O)c(/C=N/C2CCCCC2)c(O)c2ccccc21	100192925	LYPODHVRMLYUAG-XDHOZWIPSA-N	298.386	3.479	30	40	CGEB	
C=CCNC1=NN=C(c2ccc(Cl)cc2)[C@H](C)S1	6049390	AAHQVGZLNSLPJR-VIFPVBQESA-N	279.796	3.311	30	40	CGEB	
Cc1cc(F)ccc1NC(=O)c1ccc(C#N)cc1	5617680	VJRWTAUWHCJGQA-UHFFFAOYSA-N	254.264	3.258	30	40	CGEB	
CCCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867197	DTIPAQKBOXXYIW-BETUJISGSA-N	274.412	3.224	30	40	CGEB	
CCn1nc(OCc2cc(C(C)C)ccc2C)c(C#N)c1N	225830295	DWWUVXBMBFJMKY-UHFFFAOYSA-N	298.390	3.368	30	40	CGEB	
Cc1cscc1/C(O)=N/S(=O)(=O)C1CCCCC1	96456363	MABIKMDRZYUEHD-UHFFFAOYSA-N	287.406	3.024	30	40	CGEB	
CCCCCCCCCC[C@@H](NC(C)=O)C(=O)O	2046418	ZNZSRMPKAXHGNR-CYBMUJFWSA-N	257.374	3.107	30	40	CGEB	
O=C1Nc2ccccc2/C1=N\c1cccc2ncccc12	13099297	FEMNWLUUNIQGHS-UHFFFAOYSA-N	273.295	3.308	30	40	CGEB	in-vitro
N#CCc1ccc(NC(=O)CNc2ccccc2Cl)cc1	15287908	QOFKCYQGNDENAZ-UHFFFAOYSA-N	299.761	3.457	30	40	CGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2cc(C)ccc2C)N=C1C	16711661	QXNSLJQEAFAHBZ-CAPFRKAQSA-N	299.374	3.383	30	40	CGEB	
O=C1C=C([C@H](O)/C=C\c2ccccc2)C(=O)c2ccccc21	17315872	FSGXAZUBWDLDMW-QXPKXGMISA-N	290.318	3.066	30	40	CGEB	
CN(/N=C/c1ccccc1)C(=S)Nc1ccccc1	6371780	FMHOAIRXMFKWOP-FOWTUZBSSA-N	269.373	3.349	30	40	CGEB	
C=C[C@@H]1[C@H]2CCCN1[C@@H]([C@@H](O)c1ccnc3ccccc13)C2	2060993530	ZFQGFTYWAULPMV-CJODITQLSA-N	294.398	3.307	30	40	CGEB	
CN(Cc1ccc(C#N)cc1)C(=O)CCc1cccs1	25116519	KWZZSDLXXIEZIA-UHFFFAOYSA-N	284.384	3.211	30	40	CGEB	
CN(CC[C@@H](C#N)c1ccccc1)C(=O)c1ccccc1	6437493	ZQULAHCHXDNNMN-KRWDZBQOSA-N	278.355	3.456	30	40	CGEB	
C=CCNc1ncnc2c1cnn2-c1cc(Cl)ccc1C	4354744	PECPPIYYFNLJAS-UHFFFAOYSA-N	299.765	3.375	30	40	CGEB	
CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C	19832463	FFRBZSOGMOBNLQ-UHFFFAOYSA-N	297.358	3.091	30	40	CGEB	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1	4834760	FEEYXEFILMOOBD-LREOWRDNSA-N	282.295	3.060	30	40	CGEB	
N#Cc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1	408931078	GWUXGHSFTYFVHI-XSFVSMFZSA-N	291.354	3.145	30	40	CGEB	
CO[C@@H](C)CC(=O)C1=C(C)[C@H](OC(C)=O)CCC1(C)C	22047538	DXMNIZXYQAHBFF-IINYFYTJSA-N	282.380	3.049	30	40	CGEB	in-vitro
C#CCOC(=O)c1cc(-c2ccccn2)nc2ccccc12	216940115	ROQRJDWTRCHJGO-UHFFFAOYSA-N	288.306	3.087	30	40	CGEB	
Cc1ccc(C[S@](=O)CCC(C)(C)C#N)cc1C	123538472	PSTVVJHJJMVHMU-SFHVURJKSA-N	263.406	3.492	30	40	CGEB	
C#CCOC(=O)c1ccc(OCc2ccc(F)cc2)cc1	216798439	NVPKEQLCRCVBRG-UHFFFAOYSA-N	284.286	3.195	30	40	CGEB	
CCOc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1	70461178	VYQBFAYXRQVTQQ-UHFFFAOYSA-N	258.233	3.125	30	40	CGEB	
O=C1C(=Cc2cc(F)ccc2F)C(=O)c2ccccc21	44012997	JXCTWKVOJJMLTF-UHFFFAOYSA-N	270.234	3.427	30	40	CGEB	
CCOc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1	95095949	ODCNPNSDKXHUQC-RYUDHWBXSA-N	276.254	3.104	30	40	CGEB	
CCc1cc(N=C(O)c2cc(C(C)(C)C)on2)nc(C)n1	330876640	KATGICQICSQSSK-UHFFFAOYSA-N	288.351	3.269	30	40	CGEB	
O=S(=O)(c1ccccc1)[C@H]1CCCCCC/C1=N\O	5947567	VOXOEDVPFFQKRN-MRPLLJTBSA-N	281.377	3.013	30	40	CGEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\NC(=O)c1ccccc1	13405117	CCVJNEICICWCDO-KWAITVBVSA-N	283.371	3.326	30	40	CGEB	
COc1ccc2c(c1)O/C(=C/c1ccc(N(C)C)cc1)C2=O	1713125	VYGBDEJXWHUVKT-LICLKQGHSA-N	295.338	3.377	30	40	CGEB	
CC(C)(C)OC(=O)N=C(C(F)(F)F)C(F)(F)F	2548146	YAAGBEAAYGYUJE-UHFFFAOYSA-N	265.153	3.487	30	40	CGEB	
Cn1/c(=N/N=C/c2ccc(C#N)cc2)sc2ccccc21	12570359	OCXBIPPKXOVIKV-DZKKHAQYSA-N	292.367	3.046	30	40	CGEB	
CC(=O)/C(=C/N(C)C)Sc1ccc(Cl)cc1	29763606	SGYJFBFGCLHJJI-WQLSENKSSA-N	255.770	3.424	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Nc1cccc(Cl)c1	104806277	HPYZGMLEORBHTK-JLGXFFMNSA-N	250.729	3.381	30	40	CGEB	
Cc1csc([C@@H](C)NCc2ccc(F)c(C#N)c2)n1	97112115	OATCLKWNUGWJKQ-SNVBAGLBSA-N	275.352	3.313	30	40	CGEB	
C(=N\Nc1nc2ccccc2s1)\c1ccc2c(c1)OCO2	31623960	PSXFZKHQJJCJDJ-PXNMLYILSA-N	297.339	3.471	30	40	CGEB	
CCOC(C)(C)C(=O)Nc1ccc(OC(C)C)cc1C#N	225814220	XKRFMZIURKDJPA-UHFFFAOYSA-N	290.363	3.099	30	40	CGEB	
CC[C@H](C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N	225833720	OBXAUWBJINFNGH-JTQLQIEISA-N	288.326	3.026	30	40	CGEB	
N#CCCON=C(c1ccccc1)c1ccccc1	255189765	RWQOHMFNGTTYGX-UHFFFAOYSA-N	250.301	3.369	30	40	CGEB	
N#C[C@@H](c1nc2ccccc2s1)c1ncccc1[N+](=O)[O-]	1653909	GSVVNAZQOZTAKL-SECBINFHSA-N	296.311	3.255	30	40	CGEB	biogenic
C#Cc1cccc(NC(=O)N(C)Cc2ccc(OC)cc2)c1	40526895	BZNNFYWYAGOEKZ-UHFFFAOYSA-N	294.354	3.340	30	40	CGEB	
C=CCNC(=O)N(CCc1ccccc1)Cc1cccnc1	52497351	FSJDWMIMGGXWGO-UHFFFAOYSA-N	295.386	3.022	30	40	CGEB	
CCC1(O)CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1	78453958	HTDYYSQGFSKFHR-UHFFFAOYSA-N	298.308	3.318	30	40	CGEB	
O=c1oc2ccc(Br)cc2cc1CCS	4775713	ALOKADKMORMDEA-UHFFFAOYSA-N	285.162	3.028	30	40	CGEB	
C[C@@H](C#N)OC(=O)c1ccccc1Cc1ccccc1	5828979	IIKSOODRIIRCPV-ZDUSSCGKSA-N	265.312	3.346	30	40	CGEB	
CCN(C)C(=O)NCc1ccc(-c2ccccc2C#N)cc1	91248113	KGMHFRKHHWKGHH-UHFFFAOYSA-N	293.370	3.387	30	40	CGEB	
C#C[C@@H](OC(=O)c1cccc(Br)c1)C1CC1	89261397	AQUMPLGSIGRADU-GFCCVEGCSA-N	279.133	3.018	30	40	CGEB	
CC(C)c1ccc([C@H]2C[C@H]2C(=O)NC2(C#N)CC2)cc1	77002915	AVVJRMYLKDBIFQ-HUUCEWRRSA-N	268.360	3.086	30	40	CGEB	
C#CCOc1ccc(CNc2ccccc2)cc1OC	409116452	VBYGTPNGRAVFQP-UHFFFAOYSA-N	267.328	3.319	30	40	CGEB	
COc1ccccc1/C=C1\Oc2ccccc2C1=O	34139836	PAXAAXXKMIUQEF-GDNBJRDFSA-N	252.269	3.311	30	40	CGEB	
C=CCCC(=O)N[C@H]1CCN(Cc2ccccc2)[C@@H](C)C1	79558319	OLKHVIWAARTYGR-RDJZCZTQSA-N	286.419	3.122	30	40	CGEB	
CCSc1ccccc1OC(=O)c1cc(C#N)cn1C	81539711	CAUYEEPMLWHGGD-UHFFFAOYSA-N	286.356	3.228	30	40	CGEB	
Cc1ccc(N/N=C2\C(=O)Nc3ccccc32)c(C)c1	223719882	XMFPTIGFKWLUHZ-UHFFFAOYSA-N	265.316	3.072	30	40	CGEB	
COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1O	84751	QNLJZHBIIUWWIF-MDWZMJQESA-N	266.296	3.223	30	40	CGEB	
N#C[C@H]1c2ccccc2C=CN1C(=O)c1cccs1	5776338	NBSNTEWQNDOZHR-ZDUSSCGKSA-N	266.325	3.439	30	40	CGEB	
COc1cc(/C=C2/Cc3ccccc3C2=O)ccc1O	12368247	QNLJZHBIIUWWIF-JYRVWZFOSA-N	266.296	3.223	30	40	CGEB	
C[C@H]1CCCC/C1=N\NC(=S)NC1CCCCC1	12602435	KURAPPSCKKXMHG-QRKKIEFCSA-N	267.442	3.349	30	40	CGEB	
CN(C(=O)c1ccc(C#N)cc1)[C@@H]1CCc2ccccc21	12983403	LUOMAAMUYNHQKY-QGZVFWFLSA-N	276.339	3.318	30	40	CGEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(C)o2)cc1	14199301	UAJMVGCJTGFAHY-RMKNXTFCSA-N	270.284	3.271	30	40	CGEB	
COc1cc(C#N)ccc1OC(=O)CCCc1ccccc1	40129784	ZWTJPLQZYKXZIE-UHFFFAOYSA-N	295.338	3.495	30	40	CGEB	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)/C(O)=N/c1nc(C)n[nH]1	80023654	NHTQDQZWCXAKEJ-WCQGTBRESA-N	280.372	3.075	30	40	CGEB	
FC(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F	95681800	HEOHDUODTKFWBO-RXMQYKEDSA-N	298.051	3.446	30	40	CGEB	
CCO[C@H](C)OCC#Cc1cc(Cl)ccc1C	95631722	YSNRNISJCKHSFX-LBPRGKRZSA-N	252.741	3.399	30	40	CGEB	
Cc1cc(C)c(/C=N/c2cccc(C(N)=O)c2)c(C)c1	297667	GCCRXEBBFWKXEI-VXLYETTFSA-N	266.344	3.461	30	40	CGEB	
CC(C)=CCC/C(C)=C/CC/C(C)=N\NC(=N)N	17376387	XJAJMKSELBJGPB-XTPUDKEYSA-N	250.390	3.318	30	40	CGEB	
N#C[C@@H](c1ccccc1)N1CCC(c2ccccc2)=N1	4125480	DNDBKGVUGHXLQO-KRWDZBQOSA-N	261.328	3.361	30	40	CGEB	
N#Cc1cccc(N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)n1	1775975658	DZQWLDHHRNRXLN-HOTGVXAUSA-N	265.360	3.421	30	40	CGEB	
CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1	3040124	XRESUAPSHQUUOQ-UHFFFAOYSA-N	264.325	3.295	30	40	CGEB	
CCOC(=O)/C(Cl)=N/Nc1ccc(C)c(Cl)c1	100207377	DEPVJCSQDKUXOM-GDNBJRDFSA-N	275.135	3.176	30	40	CGEB	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c(O)c1	2062656	DZDXEOJCKWGAHF-LZYBPNLTSA-N	286.287	3.373	30	40	CGEB	
COc1ccc(NC(=O)[C@@H](C#N)Cc2ccsc2)cc1	57523376	IUFQRMJZRDEXNO-GFCCVEGCSA-N	286.356	3.078	30	40	CGEB	
Cc1c(C=O)c(Cl)n2c(nc3ccccc32)c1C#N	3882461	OZLFBGHXGDRFQT-UHFFFAOYSA-N	269.691	3.134	30	40	CGEB	
N#Cc1ccccc1NC(=O)[C@H]1C[C@H]1c1cccc(F)c1	71795748	OWDXJXAMXYNRAT-GJZGRUSLSA-N	280.302	3.440	30	40	CGEB	
C=CCCC(=O)N1CCC(CCN2CCCC[C@H]2C)CC1	95418711	WWUUIMKUWDJXMJ-MRXNPFEDSA-N	292.467	3.456	30	40	CGEB	
COc1ccc(Cn2c(C#N)cc(N)c2CC(C)C)cc1	225856730	HMGDSIKCFUMUDT-UHFFFAOYSA-N	283.375	3.197	30	40	CGEB	
Cc1cccc(Cn2nc(C3CCCC3)c(C#N)c2N)c1	225844868	GXGHFODTQHCMMT-UHFFFAOYSA-N	280.375	3.351	30	40	CGEB	
Cc1ccc(-n2nc(C#N)c(N3CCCCCC3)n2)cc1C	256047857	PCTIPYZGFWVTEV-UHFFFAOYSA-N	295.390	3.136	30	40	CGEB	
Cc1cc(C)c2c(/N=C\c3ccc(N(C)C)cc3)n[nH]c2n1	13236336	OSPAWNJJFGFRSY-ZDLGFXPLSA-N	293.374	3.391	30	40	CGEB	
C=CCNC(=O)/C=C/c1ccc(Cl)cc1Cl	5377271	OGOOGUMAYDSYBD-GQCTYLIASA-N	256.132	3.309	30	40	CGEB	
COc1ccc(Cl)cc1/N=C1\NC[C@H](C)S1	503574	WJDGFFCMECUGRF-ZETCQYMHSA-N	256.758	3.061	30	40	CGEB	
N#Cc1ccc(NC(=O)N2CCCC2)cc1C(F)(F)F	78938084	UTEYKELNCHOLOQ-UHFFFAOYSA-N	283.253	3.205	30	40	CGEB	
O=C(C[n+]1ccccc1Cl)c1ccc(Cl)cc1	1665232	LOZDVNCFSVTPRT-UHFFFAOYSA-N	267.135	3.164	30	40	CGEB	
CC(C)CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F	100233883	KLLRMSQGFYJEGT-UHFFFAOYSA-N	296.182	3.394	30	40	CGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1	2632375	RRIVODIIEWOLND-NSHDSACASA-N	284.290	3.103	30	40	CGEB	
COc1ccc(/C=C2/Cc3ccccc3C2=O)cc1O	12368246	XVNZUBBXBHDMQK-JYRVWZFOSA-N	266.296	3.223	30	40	CGEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1NC1CCCCCCC1	100924938	WVWXOQWPYUOIGC-ACRWKYNLSA-N	250.386	3.318	30	40	CGEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1cccc(O)c1	9337626	KDINSEBWWCXKSO-INIZCTEOSA-N	280.327	3.145	30	40	CGEB	
Cc1ccc([C@@H]2CSCCN2Cc2ccc(C#N)o2)o1	93818994	BCAORNNWLHMWDS-AWEZNQCLSA-N	288.372	3.343	30	40	CGEB	
Cn1c2ccccc2n2cc(-c3ccc(C#N)cc3)nc12	66079945	YZEZIJXJLCOTMC-UHFFFAOYSA-N	272.311	3.365	30	40	CGEB	
N#CCCSc1nnc(Cc2cccs2)n1C1CC1	7763871	QROPSYHCGLZUGT-UHFFFAOYSA-N	290.417	3.271	30	40	CGEB	
O=C(/C=C/c1ccccc1)c1ccc(-n2cncn2)cc1	8446784	LVCRWABADHZVTR-IZZDOVSWSA-N	275.311	3.163	30	40	CGEB	
COc1ccccc1C[C@H](C#N)C(=O)Nc1ccccc1	49876788	UWIDYFWGORPCNX-CQSZACIVSA-N	280.327	3.016	30	40	CGEB	
N#CCOc1ccc2occ(C(=O)c3ccco3)c2c1	96184230	VMSKFVVRUCWVMA-UHFFFAOYSA-N	267.240	3.159	30	40	CGEB	
CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(F)cc3)O[C@H]2C1	252492407	MLBIHVKLQZTOPT-XJKSGUPXSA-N	293.338	3.061	30	40	CGEB	
CC(C)(C)OC(=O)N1CCC2(CC[C@@H](C#N)C2)CC1	953067619	OWIPYOCNWCDVIL-GFCCVEGCSA-N	264.369	3.327	30	40	CGEB	
C[C@@H](C#N)Sc1nnc(C[C@@H](C)c2ccccc2)o1	60385729	SRFZDSOJYJEDSH-MNOVXSKESA-N	273.361	3.420	30	40	CGEB	
O[C@H](c1cc(C(F)(F)F)ccc1F)C(F)(F)F	84933504	NVBQXIJZNVDWLG-SSDOTTSWSA-N	262.124	3.440	30	40	CGEB	
C=CCCC(=O)N1CCC(c2ccc3cccnc3n2)CC1	655267128	OGRBZBKZEDHHJU-UHFFFAOYSA-N	295.386	3.302	30	40	CGEB	
O=C(/C=C\c1ccccc1)c1cc2c(cc1O)OCO2	5760594	XJKKLFWCBUZGIJ-SREVYHEPSA-N	268.268	3.017	30	40	CGEB	
N#Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1	14258544	PXPGMNVRXAFULK-UHFFFAOYSA-N	298.361	3.252	30	40	CGEB	
N#Cc1c(C(F)(F)F)ccc(Br)c1F	258837053	QXIKWFUIOHHICE-UHFFFAOYSA-N	268.007	3.479	30	40	CGEB	
O=C(O)COc1ccc(C(=O)/C=C\c2ccccc2)cc1	33378829	QRZMBMJGILTZSR-WDZFZDKYSA-N	282.295	3.046	30	40	CGEB	
CC[C@](C)(C#N)NC(=O)c1cc2ccccc2s1	42431921	LTHPMQBWYQQKSY-CQSZACIVSA-N	258.346	3.323	30	40	CGEB	
C=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1	559682	SRSKXYBEKPJPPR-UHFFFAOYSA-N	273.307	3.497	30	40	CGEB	
CC(C)C(=O)[C@@H](C#N)c1ccccc1Br	55333512	UZLXMYOCTGHREB-JTQLQIEISA-N	266.138	3.281	30	40	CGEB	
C[C@H](C#N)Sc1nnc2c(Cl)cc(Cl)cn12	6099410	SWNFXJGDRWZEQB-RXMQYKEDSA-N	273.148	3.040	30	40	CGEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)C(Br)=C2O	100363521	QFWOHEGUBUOTEK-KGFZYKRKSA-N	259.143	3.176	30	40	CGEB	
O=C(/C=C/c1ccccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1	12783331	OELLMZWHKOEKTJ-SOFGYWHQSA-N	298.729	3.406	30	40	CGEB	
COc1ccc([C@H](C)NCc2cccc(C#N)c2)cc1OC	48367606	HAGUBWWLOVAAEN-ZDUSSCGKSA-N	296.370	3.426	30	40	CGEB	
O=C(/C=C/c1cccs1)c1ccc(N2CCOCC2)cc1	5129594	QNPRTWJYMWDUSR-BQYQJAHWSA-N	299.395	3.481	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccncc2)cc(Cl)c1O	95351091	ARAJPXVYDZGVQU-NSCUHMNNSA-N	289.718	3.345	30	40	CGEB	
O=C(O)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1	72481686	XNNJPMYNORHKRV-ZROIWOOFSA-N	266.252	3.001	30	40	CGEB	
N#CCN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1	35397767	KWBQFDMCWGGSEX-ULQDDVLXSA-N	288.366	3.017	30	40	CGEB	
C=CCn1c(C#N)cc(N)c1Oc1ccc(F)cc1	225882810	NQYPEOOVZOZIHB-UHFFFAOYSA-N	257.268	3.059	30	40	CGEB	
C=CCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C	16740391	PMQSVTALJUVZRH-UHFFFAOYSA-N	297.383	3.287	30	40	CGEB	
C/C(=N/Nc1ccc2ccccc2n1)c1ccccn1	17127120	ZHXBMYNQHKXYCJ-UNOMPAQXSA-N	262.316	3.466	30	40	CGEB	
COc1ccc(OC)c(/C=N/Nc2ccccc2)c1	5357992	QDXGSIWYUCJWSI-LFIBNONCSA-N	256.305	3.150	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1O	6337845	UGALONJZKMSXDU-ONNFQVAWSA-N	297.354	3.363	30	40	CGEB	
CCN(C(=O)c1cccc(C#N)c1)c1ccc(F)cc1	12920656	KMQWDKQQUKFGDA-UHFFFAOYSA-N	268.291	3.364	30	40	CGEB	
COC(=O)Nc1sc(Cc2ccccc2)cc1C#N	953033958	PYOVHGCYKXCIPS-UHFFFAOYSA-N	272.329	3.389	30	40	CGEB	
C#CCCCCCCCCCCC[C@@H](O)C[C@@H](O)CO	3979027	OHLQBKZXSJYBMK-IAGOWNOFSA-N	284.440	3.015	30	40	CGEB	endogenous,in-man
Cc1oc(/N=C/c2cccc([N+](=O)[O-])c2)c(C#N)c1C	100048803	WQRUCTLKAGXQAO-LZYBPNLTSA-N	269.260	3.427	30	40	CGEB	
C#CCN1CCCC[C@@H]1/C(O)=N/CC1CCCCC1	40134985	ZELLFQCKRAUMPO-OAHLLOKOSA-N	262.397	3.011	30	40	CGEB	
CC(=O)c1sc(Nc2ccc(F)cc2)c(C#N)c1N	495744	YVRQOONOULFPGT-UHFFFAOYSA-N	275.308	3.287	30	40	CGEB	
CC(C)CN(CC#CC1(O)CCCCC1)CC(C)C	520436	BEIJIAAOCNNZJH-UHFFFAOYSA-N	265.441	3.299	30	40	CGEB	
CCCCCCCCC[C@H]1OC[C@@H](COC(C)=O)O1	1674916	DEBZHLHXSAVVNB-CABCVRRESA-N	272.385	3.432	30	40	CGEB	
C[C@H](NC(=O)Nc1cccc(OCC#N)c1)c1ccccc1	48516464	STDMKWZWNVRIAB-ZDUSSCGKSA-N	295.342	3.472	30	40	CGEB	
C#CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1	12985161	JYOVFNXFOROWGB-KRWDZBQOSA-N	278.355	3.017	30	40	CGEB	
CC(C)CNC(=S)N/N=C\c1ccc(C(C)C)cc1	34262667	MHFDABRNIWPYEX-YVLHZVERSA-N	277.437	3.264	30	40	CGEB	
Cc1c(Cl)cccc1N/N=C1/C(=O)Nc2ccccc21	47952052	YKKPGLSGNCEYQF-UHFFFAOYSA-N	285.734	3.417	30	40	CGEB	
C[C@]1(/C=N/OCc2ccccc2)CCN2CCCC[C@H]21	254286908	SYMYVFOMDOHSOB-NIIBVUOVSA-N	272.392	3.454	30	40	CGEB	
N#Cc1cccnc1NCC1(c2ccccc2)CCOCC1	36394953	JIOKFESCNHYLMK-UHFFFAOYSA-N	293.370	3.114	30	40	CGEB	
Cc1ccc(C#N)c(NCC2([C@H](O)c3ccccc3)CC2)n1	162059557	VGGGHEYYXIUJFY-MRXNPFEDSA-N	293.370	3.187	30	40	CGEB	
FC(F)(F)c1n[nH]c(/N=C/c2ccc(Cl)cc2)n1	4292545	YYTQATLHFJQNSC-PJQLUOCWSA-N	274.633	3.228	30	40	CGEB	
N#Cc1cccc(OCC(=O)c2ccc(Cl)cc2)c1	6401628	KBUHSZSHMFPKCL-UHFFFAOYSA-N	271.703	3.473	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	14849681	NISKPCSTYMKNSA-UHFFFAOYSA-N	291.759	3.122	30	40	CGEB	
CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C	496242	DHIFKOXFXKZZLO-UHFFFAOYSA-N	283.356	3.152	30	40	CGEB	
C=CCNC(=S)Nc1ccc(OCCCC)cc1	6240901	OPHWHOFSTFXXIK-UHFFFAOYSA-N	264.394	3.338	30	40	CGEB	
CNC(=O)c1ccccc1SCc1ccc(C#N)cc1	44866462	CKFWGXMWCMZGEC-UHFFFAOYSA-N	282.368	3.210	30	40	CGEB	
Cc1cc2[nH]c3c(C#N)c(O)c(C(C)C)c(=O)n3c2cc1C	104267924	WASUMBORYUZLSR-UHFFFAOYSA-N	295.342	3.098	30	40	CGEB	
CC1(C)C[C@@H]2C[C@@](C)(CN2[C@@H]2CCC/C2=N/O)C1	100986896	JEUFIUHDRRQWNJ-PHYAHFHTSA-N	250.386	3.270	30	40	CGEB	
CCN(Cc1cccs1)C(=O)c1ccc(C#N)cc1	7269728	FTQJLRLHFVAVHA-UHFFFAOYSA-N	270.357	3.282	30	40	CGEB	
C[C@H](C#N)CNC(=O)c1ccccc1-c1ccccc1C#N	69704201	GRINUEHHGPRWEQ-CYBMUJFWSA-N	289.338	3.115	30	40	CGEB	
CC(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)cc1	97084203	IZXJTELNTOZNCQ-HUUCEWRRSA-N	271.316	3.128	30	40	CGEB	
C#CC[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1	89438729	JWRSSCCDEOWJAO-QGZVFWFLSA-N	279.339	3.190	30	40	CGEB	
N#CC1(C(=O)N2CCc3sccc3C2)CCCCC1	44385768	NGSCEAJRJLYBMS-UHFFFAOYSA-N	274.389	3.107	30	40	CGEB	
CCCn1c(C#N)cc(N)c1Oc1cccc(C)c1	225879753	MIYFFYWGXTYDJO-UHFFFAOYSA-N	255.321	3.453	30	40	CGEB	
CCN(CC)C(=O)c1ccc(NC2=CC(=O)CCC2)cc1	226759766	BTNUXTFYYLJJLM-UHFFFAOYSA-N	286.375	3.217	30	40	CGEB	
CCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC	13116171	RIPIXEMEUCBEBX-GZTJUZNOSA-N	287.363	3.346	30	40	CGEB	
CCN(CC)[C@H](CNc1ccc(C#N)cn1)c1ccccc1	20027652	KJMMZNRFUUCRIN-QGZVFWFLSA-N	294.402	3.448	30	40	CGEB	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C	5482829	YTIVRKCIJALBEN-LLVKDONJSA-N	298.386	3.497	30	40	CGEB	
C=CCO[C@@H](C)C(=O)N[C@H](c1ccc(OC)cc1)C(C)C	58087630	PXWHMWPFMLBDDB-BBRMVZONSA-N	291.391	3.100	30	40	CGEB	
CCCCCS(=O)(=O)/N=C(\O)[C@H](C)c1ccsc1	95399608	CUOHFPIHXNHXTH-SNVBAGLBSA-N	289.422	3.328	30	40	CGEB	
COc1ccc(/C=N/c2ccc(C)cc2)cc1C(=O)O	100287233	LBVFBEUDKIYPJF-LICLKQGHSA-N	269.300	3.452	30	40	CGEB	
C=CCc1c(C)[nH]c2c(-c3cccs3)c(C)nn2c1=O	10338950	POKPVCKHDDFSGS-UHFFFAOYSA-N	285.372	3.096	30	40	CGEB	
O=C(NCC#Cc1ccccc1)c1ccc(F)cc1Cl	12780283	BXQXSRHMYSZKEP-UHFFFAOYSA-N	287.721	3.261	30	40	CGEB	
CCC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1	3448928	GRHJLXSQHPKSQL-UHFFFAOYSA-N	279.295	3.370	30	40	CGEB	
C=C(Br)Cn1c([C@@H](O)CC)nc2ccccc21	7548081	WVEZVXCGTYFUNY-LBPRGKRZSA-N	295.180	3.388	30	40	CGEB	
COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(OC)c1	8777122	VDDUVHHIYGDZRJ-VMPITWQZSA-N	293.322	3.472	30	40	CGEB	
Fc1ccc(/C=N\NC(=S)Nc2ccc(F)cc2)cc1	34714815	BOWFUIJGPIUEPU-MFOYZWKCSA-N	291.326	3.285	30	40	CGEB	
O=C(/C=C\C(=O)c1ccc(O)cc1)c1ccccc1	31628038	GJAHMLPIDYIROL-KHPPLWFESA-N	252.269	3.014	30	40	CGEB	
N#CCCCN1CCO[C@@H](c2ccccc2C(F)(F)F)C1	96500921	OQJCEVXCFIRPNU-CQSZACIVSA-N	298.308	3.382	30	40	CGEB	
COc1ccc(/C=C/c2ccncc2C#N)cc1[N+](=O)[O-]	390834712	SRBYOVKTWCPZBM-DUXPYHPUSA-N	281.271	3.040	30	40	CGEB	
C=CC[C@H]1CCCC[C@@]12CNC(=O)N(c1ccccc1)N2	5382822	BBPZUIDIEFAXPA-WMLDXEAASA-N	285.391	3.226	30	40	CGEB	
CC(C)(O)/C(=N/O)c1ccc(-c2ccccc2)cc1	17285244	UXZNUTVCVBZPCR-BMRADRMJSA-N	255.317	3.303	30	40	CGEB	
Fc1cccc(/C=N/Nc2nncc3ccccc23)c1	5119696	LPRBFSCGWYSGQM-RQZCQDPDSA-N	266.279	3.215	30	40	CGEB	
N#Cc1ccc(COc2cncc(Br)c2)cc1	70536032	AQUONHNUPAPBHL-UHFFFAOYSA-N	289.132	3.295	30	40	CGEB	
Cc1ccc(-n2c(C)cc(C#N)c2C)cc1[N+](=O)[O-]	223712789	IXLPOWLBBNPBKR-UHFFFAOYSA-N	255.277	3.182	30	40	CGEB	
COC(=O)N(C)c1ccc(OCc2ccccc2C#N)cc1	54249923	XCAIRRQQHDPFHY-UHFFFAOYSA-N	296.326	3.340	30	40	CGEB	
CCCCCCCCCCCCc1nc(N)nc(N)n1	3156864	SAIFWPKRQHNJKZ-UHFFFAOYSA-N	279.432	3.499	30	40	CGEB	
Cc1ccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)cc1	1689029	ULIRAKWTMFNJMK-QGZVFWFLSA-N	278.307	3.034	30	40	CGEB	
CO[C@@]1(c2ccc(Br)cc2)OC1(C)C	1757713	FCTKPTDKEHNEPT-NSHDSACASA-N	257.127	3.057	30	40	CGEB	
O=C(Sc1ccccc1)[C@H]1O[C@H]1c1ccccc1	1762168	QUONRMYWNSQNNX-KBPBESRZSA-N	256.326	3.445	30	40	CGEB	
CC(/C=C/c1cccs1)=N\NC(=S)NCC(C)C	4723052	MGJKJESHRIHOIN-IIWXPVLZSA-N	281.450	3.257	30	40	CGEB	
CCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	2086058	IFNLYGSCKFFSEF-ZIAGYGMSSA-N	283.412	3.354	30	40	CGEB	
O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)OCO2	9154482	VQQYXKMOVRLZCY-GQCTYLIASA-N	268.268	3.017	30	40	CGEB	
CCN(CC#N)C(=O)/C(C)=C/c1ccc(Cl)cc1	95442680	FMJDOVFIFFQVDK-ZHACJKMWSA-N	262.740	3.115	30	40	CGEB	
COc1ccccc1N/N=C1/Sc2ccccc2C1=O	105594197	HNQNYFXNTXBIAM-BMRADRMJSA-N	284.340	3.409	30	40	CGEB	
COc1cc(C(=O)N(C)c2cccc(C#N)c2)ccc1C	59095700	KONLPZBBJPLAMO-UHFFFAOYSA-N	280.327	3.152	30	40	CGEB	
COc1ccc(CCC(=O)c2ccc(C#N)cc2)cc1	2516549	JAVCCKOGDQGICK-UHFFFAOYSA-N	265.312	3.382	30	40	CGEB	
CCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1	75561868	AXXYPTNRQXALFS-UHFFFAOYSA-N	298.308	3.156	30	40	CGEB	
COc1ccccc1/C=N/OCc1ccc(C#N)cc1	3319489	JSTZQDIRJZJOCC-WOJGMQOQSA-N	266.300	3.118	30	40	CGEB	
N#C[C@@H](Sc1ncn[nH]1)c1ccc(Cl)cc1Cl	5762756	MOWUVMNTDQYVAV-SECBINFHSA-N	285.159	3.468	30	40	CGEB	
COc1cc2c(cc1/C=N/c1ccc(N(C)C)cc1)OCO2	409111204	AVIIPSBOFHISEO-VCHYOVAHSA-N	298.342	3.241	30	40	CGEB	
CC1(C)CC(=O)C(=C2SCCCCS2)C(=O)C1	96807	QAWBGZLBJHRPNA-UHFFFAOYSA-N	270.419	3.416	30	40	CGEB	biogenic
CC1(C)OB(c2cnc(C3=CCCCC3)s2)OC1(C)C	198095555	PALUVUZOBZAGCU-UHFFFAOYSA-N	291.225	3.400	30	40	CGEB	
COc1cccc(C[C@@H](C#N)C(=O)Nc2ccc(C)cc2)c1	49896060	PYBDCLLNLRCIPP-HNNXBMFYSA-N	294.354	3.325	30	40	CGEB	
N#CC1(NC(=O)OCc2ccccc2)CCCCC1	96295502	DHEUIKNUWPRNLP-UHFFFAOYSA-N	258.321	3.139	30	40	CGEB	
Cc1ccc(C(=O)/C=C\Sc2nccn2C)cc1	16291730	GTXSKGBWLZBXEG-YFHOEESVSA-N	258.346	3.217	30	40	CGEB	
N#CCCN(C(=O)c1cccs1)c1ccccc1	16487750	CJTOUIYZXWDVDE-UHFFFAOYSA-N	256.330	3.309	30	40	CGEB	
Nc1ccccc1/N=C/c1cc(F)ccc1[N+](=O)[O-]	16930443	OBUZARGEFKHCFO-LZYBPNLTSA-N	259.240	3.067	30	40	CGEB	
C=CCn1cc(CN2CCn3cccc3[C@H]2C(C)C)c(C)n1	19552331	YBYQYNLDYGLDMI-GOSISDBHSA-N	298.434	3.392	30	40	CGEB	
COc1ccc(/N=C2/C(=O)Nc3c(C)cccc32)cc1	6507107	QWWWIQUREAOGFP-UHFFFAOYSA-N	266.300	3.077	30	40	CGEB	
N#CC1(C#N)[C@H](C(=O)c2ccccc2)C12CCCCC2	494224	STLJAOLJFIMQLK-OAHLLOKOSA-N	264.328	3.483	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccc(O)c(Cl)c2)c1	19514278	GMUCTIICQMKOBV-UHFFFAOYSA-N	272.691	3.170	30	40	CGEB	
N#C[C@@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)cc1	419710	RBJKOGASBNBNDI-GFCCVEGCSA-N	285.734	3.056	30	40	CGEB	
Cc1nn(C)cc1C(=O)/C=C/c1ccccc1OC(F)F	47380198	KXDRRZODBIAJBM-BQYQJAHWSA-N	292.285	3.226	30	40	CGEB	
C=C(Cl)CSc1nccn1Cc1ccccn1	71903281	WCZAABVDMKGKCF-UHFFFAOYSA-N	265.769	3.171	30	40	CGEB	
C[C@H](Sc1ccccn1)C(=O)Nc1cccc(C#N)c1	7699514	ZRLISMWPCNRNMY-NSHDSACASA-N	283.356	3.073	30	40	CGEB	
CCSC[C@H](C)N(C)Cc1cn2ccccc2c1C#N	72305348	CRPRLUWLGUAKDQ-ZDUSSCGKSA-N	287.432	3.384	30	40	CGEB	
O=C1CCCCC/C1=C\Nc1ccc(C(=O)O)cc1	33711325	BDJLEHRHGGMBHJ-ZRDIBKRKSA-N	259.305	3.214	30	40	CGEB	
C#CCOc1ccc(Br)cc1Br	70233585	HPFPKBMYRYMEAB-UHFFFAOYSA-N	289.954	3.224	30	40	CGEB	
N#CC1(C(=O)OCc2csc([N+](=O)[O-])c2)CCCCC1	64204109	DDNMGHGPLWJXKN-UHFFFAOYSA-N	294.332	3.174	30	40	CGEB	
COc1ccc(/C=C2\Cc3c(F)cccc3C2=O)cc1O	96134088	HZHSABOFFIKWKE-YRNVUSSQSA-N	284.286	3.362	30	40	CGEB	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cnccn1	103541609	COEDOBLLULMMFO-FZSIALSZSA-N	268.103	3.240	30	40	CGEB	
C[C@@H]1C[C@H]1C(=O)Nc1ccccc1SCCC#N	95953576	KDNWLGLNGFEPAN-GHMZBOCLSA-N	260.362	3.287	30	40	CGEB	
CCCN(C)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1	58262169	DYRCSXDJNWTHNQ-UHFFFAOYSA-N	285.391	3.051	30	40	CGEB	
CC(=O)/C(SCC(=O)Nc1ccc(C)c(C)c1)=C(/C)O	101159646	ZJOZWKLAAOZQJS-RVDMUPIBSA-N	293.388	3.354	30	40	CGEB	
N#CCC[C@H](C#N)CSc1nnc(C2CC2)n1C1CC1	13008289	NRGASIIDFBCGNZ-SNVBAGLBSA-N	287.392	3.026	30	40	CGEB	
S=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1	5683599	MFHDKQQANDQGRA-SFQUDFHCSA-N	294.383	3.414	30	40	CGEB	
CN(C)Cc1ccc(NCc2ccc(C#N)cc2)cc1F	95429339	UFDXWEMQLKXHDN-UHFFFAOYSA-N	283.350	3.371	30	40	CGEB	
C[C@@H]1CCC/C(=C/Nc2ccc3c(c2)OCO3)C1=O	18180348	UHMAKKFDRQVDAF-UBYNWHESSA-N	259.305	3.100	30	40	CGEB	
C=CCOc1ccc(C(=S)NCc2ccco2)cc1	408578556	YSMXFUMSKINIQO-UHFFFAOYSA-N	273.357	3.310	30	40	CGEB	
N#Cc1c(-c2ccc(Oc3ccccc3)cc2)n[nH]c1N	82049716	HNIMEQCLCNSCGH-UHFFFAOYSA-N	276.299	3.323	30	40	CGEB	
N#Cc1ccc(F)c(CN2CCc3ccccc3C2)c1	19804704	GKGOFFQLYYFWGA-UHFFFAOYSA-N	266.319	3.256	30	40	CGEB	
COc1ccc([C@H](C#N)NCCc2ccccc2)cc1	20173554	PDZHAPUPTPALFO-KRWDZBQOSA-N	266.344	3.092	30	40	CGEB	
COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C#N)cc1	273944	CNNUJGNKLLYAKZ-LICLKQGHSA-N	281.271	3.226	30	40	CGEB	
CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2	20840486	IFFDDTHAXVJKSE-UHFFFAOYSA-N	287.407	3.435	30	40	CGEB	
Cc1cc(/N=C/N(C)C)n(-c2nc3ccccc3s2)n1	3181355	XHVSFSFYNLBTRJ-OQLLNIDSSA-N	285.376	3.012	30	40	CGEB	
CC(C)(O)C#CC[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@H]21	101633822	ANBLQHJFKCGVBK-OGEQHFGCSA-N	256.389	3.245	30	40	CGEB	
CCc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2CC)c(C#N)c1	521394042	SKNUKRCXNCJSMC-GDBMZVCRSA-N	286.375	3.264	30	40	CGEB	
O=[N+]([O-])C(/C=N/Cc1ccccc1)=C/NCc1ccccc1	4466583	RHCOBYPWXYDLLF-ATCYZGDMSA-N	295.342	3.165	30	40	CGEB	
Fc1ccc(-c2cs/c(=N\N=C\c3ccco3)[nH]2)cc1	4755691	KQJYYYWXQZUJJW-LZYBPNLTSA-N	287.319	3.410	30	40	CGEB	
Cn1c(SC[C@@H](C#N)CCC#N)nc2ccccc21	7034051	BMXAKJZHEMDGCM-LLVKDONJSA-N	270.361	3.109	30	40	CGEB	
Cc1ccccc1C(=O)N(CCC#N)[C@H](C)C1CC1	69845874	MEEYLQXNTIVHGG-CYBMUJFWSA-N	256.349	3.149	30	40	CGEB	
COc1cc2c(cc1/C=N\c1ccc(F)cc1)OCO2	409103310	XZTVUFCXWZREGA-IUXPMGMMSA-N	273.263	3.314	30	40	CGEB	
CC(C)Cn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N	225834367	AQMCSIBHPBJDAZ-UHFFFAOYSA-N	288.782	3.237	30	40	CGEB	
C/C(=C\c1ccc(Cl)s1)c1nc(C)c(C#N)c(=O)[nH]1	193613318	RWOYSXARHOOXCZ-FNORWQNLSA-N	291.763	3.225	30	40	CGEB	
CC(C)Oc1ccc(NC(=O)C(C)(C)C)cc1C#N	131041278	RMFSJHOMFYRMEG-UHFFFAOYSA-N	260.337	3.330	30	40	CGEB	
N#Cc1cc(Br)c(C(F)(F)F)nc1Cl	225732938	QNYOKPOOLDMMKR-UHFFFAOYSA-N	285.450	3.388	30	40	CGEB	
CCN(C(=O)c1ccncc1Cl)c1ccc(C#N)cc1	95435350	HFPXGXKATKBMJJ-UHFFFAOYSA-N	285.734	3.273	30	40	CGEB	
N#Cc1ccc(OCC(Cl)(Cl)Cl)cc1	1083811708	GVJBAYXSXWNJEM-UHFFFAOYSA-N	250.512	3.307	30	40	CGEB	
O=[N+]([O-])/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681933	BODFJDZXURKORU-OWOJBTEDSA-N	291.069	3.245	30	40	CGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C	5730779	MMGLTPWYIIAXAZ-MNDPQUGUSA-N	292.342	3.186	30	40	CGEB	
CCNC(=S)N/N=C/c1ccc(-c2ccccc2)cc1	6154284	PZAPRARIUVYJML-LDADJPATSA-N	283.400	3.172	30	40	CGEB	
C=CCSc1nnc(-c2ccccc2Cl)n1C	13022767	KDYKKHXYDQXVAY-UHFFFAOYSA-N	265.769	3.414	30	40	CGEB	
CSc1ccc(CN(C)c2ccc(C#N)cn2)cc1	32869490	VNDWCOUCQWMYIB-UHFFFAOYSA-N	269.373	3.312	30	40	CGEB	
C[C@H](C#N)CN(C)C(=O)N[C@H]1CCc2c(Cl)cccc21	56902935	WTGVMJGHZUEMSA-YGRLFVJLSA-N	291.782	3.128	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)CSc1ccc(F)c(F)c1	58293429	VJZDHTLFHPIJDQ-JTQLQIEISA-N	298.358	3.065	30	40	CGEB	
CCc1nc(C#N)c(N/N=C/c2ccc(SC)cc2)o1	28467657	MTUFBCLLOLGIKU-CXUHLZMHSA-N	286.360	3.277	30	40	CGEB	
N#Cc1cccc(NC(=O)CCSCc2ccccn2)c1	48211402	ZPAIXDWUVDMIDA-UHFFFAOYSA-N	297.383	3.215	30	40	CGEB	
Cc1ccc(C(=O)/C=C(\O)c2cccnc2)cc1C	103712989	KOQCWWJAYSSIOA-SXGWCWSVSA-N	253.301	3.480	30	40	CGEB	
O=C(NCC#Cc1ccccc1)c1cccc2cccnc12	13000939	FDZMSYFRIXGUKV-UHFFFAOYSA-N	286.334	3.016	30	40	CGEB	
COc1ccc(O)c(/C=N/Nc2ccc(C)cc2C)c1	4923740	YBUCWCHJEZTHQI-LICLKQGHSA-N	270.332	3.464	30	40	CGEB	
CCc1ccc(C(=O)Oc2ccc(C#N)cc2OC)cc1	7406247	ZLMBTXGOCDWQJV-UHFFFAOYSA-N	281.311	3.348	30	40	CGEB	
C=CCNC(=O)N[C@@H](C)c1ccc2ccccc2c1	32862646	GLNJIJVPDUWOPB-LBPRGKRZSA-N	254.333	3.386	30	40	CGEB	
CC(=N\c1ccc(F)cc1)/C(=N\O)C(=O)Nc1ccccc1	45920356	PXNHOWDGTZKIHJ-VPMBNJIQSA-N	299.305	3.387	30	40	CGEB	
C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccsc3)C2)C1	96048193	IXVCEQIXGZTTJV-JKSUJKDBSA-N	293.432	3.074	30	40	CGEB	
Cc1cccc([C@@H]2CCN(C(=O)N[C@@H]3CC[C@H](C#N)C3)C2)c1	332137270	DEIPSVLCGVPCFY-USXIJHARSA-N	297.402	3.186	30	40	CGEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	5277827	GXPWSLVFJXCXIA-CMDGGOBGSA-N	298.254	3.399	30	40	CGEB	
N#Cc1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1	298171	OPQCNQJASCKRAH-MHWRWJLKSA-N	251.245	3.217	30	40	CGEB	
CC(=O)Nc1ccc(/N=C/c2ccc(O)cc2)cc1	587876	GCODFBIPWZCMMP-MHWRWJLKSA-N	254.289	3.101	30	40	CGEB	
N#Cc1ccccc1-c1ccc(Cn2ccnc2)cc1	12505409	KLHYBHXZYOJIEU-UHFFFAOYSA-N	259.312	3.470	30	40	CGEB	
COc1cc(/C=N/NCc2ccccc2Cl)ccc1O	8811337	VUIPHQBBVBVWTI-RQZCQDPDSA-N	290.750	3.178	30	40	CGEB	
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCCCC#N	57626662	DRYCMYZKZJEYTP-LBPRGKRZSA-N	261.325	3.281	30	40	CGEB	
Cc1ccc(C)c(NC(=O)C[n+]2ccc3ccccc3c2)c1	2183373	RJBQCQDSRBYZCP-UHFFFAOYSA-O	291.374	3.383	30	40	CGEB	
C/C(=N/CC/N=C(/C)c1ccccc1O)c1ccccc1O	103002038	HBWQABMAERJRHP-AXPXABNXSA-N	296.370	3.416	30	40	CGEB	
CC[C@@H]1C[C@@H](CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C	103570325	QZJSOUKVUXMPEL-OLZOCXBDSA-N	291.435	3.490	30	40	CGEB	
FC(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F	103539707	HZTIKNWLZSIYHM-VKHMYHEASA-N	266.034	3.108	30	40	CGEB	
N#C[C@@H]1C(=S)NC(C(F)(F)F)=C[C@H]1c1ccccc1	9355842	ZUVHRKMIUIIXEK-UWVGGRQHSA-N	282.290	3.287	30	40	CGEB	
N#Cc1ccc(NC(=O)CCc2ccsc2)cc1	6881097	YJYIPFSCVCVFMF-UHFFFAOYSA-N	256.330	3.191	30	40	CGEB	
Cc1cc(Cl)ccc1NCC(=O)N[C@@](C)(C#N)C(C)C	15290358	TWKLWWUUTGTIBN-HNNXBMFYSA-N	293.798	3.115	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@H]2[C@@H]1C2(C)C	16034947	HYNKOXBDDMRJGU-NHYWBVRUSA-N	287.334	3.075	30	40	CGEB	
Cc1csc([C@H](C#N)C(=O)CCCc2ccccn2)n1	96485407	GKOMXMSBZFKUAV-CYBMUJFWSA-N	285.372	3.046	30	40	CGEB	
C=C[C@H]1CCCCN1C(=O)CC1(CC(=O)O)CCCCC1	634944793	FEPCZVWTSATWQQ-AWEZNQCLSA-N	293.407	3.369	30	40	CGEB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccn1	3153240	XISFMIOZQHQMNS-WOJGMQOQSA-N	278.315	3.032	30	40	CGEB	
CC(=O)N(CCc1ccccc1)[C@@H](C#N)c1ccccc1	5602021	NQROPWLHHQONIN-SFHVURJKSA-N	278.355	3.342	30	40	CGEB	
COc1cc(/C=N\O)ccc1OCc1ccccc1C	11896951	QGSBJZMNHZPBGR-YVLHZVERSA-N	271.316	3.391	30	40	CGEB	
Cc1sc(NC(=O)/C=C/c2ccco2)c(C#N)c1C	5533439	QIIBTHHLXFSWGY-AATRIKPKSA-N	272.329	3.482	30	40	CGEB	
Cc1ccc(NC(=O)[C@@H](C#N)Cc2cccs2)cc1	420082	YEAOUKAJTQGYCO-GFCCVEGCSA-N	270.357	3.378	30	40	CGEB	
CC(C)=NOc1nc2c(c(C#N)c1C#N)CCCCCC2	78550052	XIXFEDJUFWHPJM-UHFFFAOYSA-N	282.347	3.259	30	40	CGEB	
C=CCn1c(C)nnc1SCc1ccc(OC)c(F)c1	58062551	QELLGRNOOHFBHN-UHFFFAOYSA-N	293.367	3.213	30	40	CGEB	
C=CCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	8554746	GMCRWNDBDRUWKI-UHFFFAOYSA-N	298.298	3.412	30	40	CGEB	
CCOc1ccc(C#N)cc1NCc1ccccc1C#N	58137181	JHFMIHGMFNGVFS-UHFFFAOYSA-N	277.327	3.441	30	40	CGEB	
O=C1CCC/C1=C/Nc1ccc(Cl)c([N+](=O)[O-])c1	101033523	QVHVKROPRLYSLI-FPLPWBNLSA-N	266.684	3.297	30	40	CGEB	
C[C@H](C#N)Sc1nnc(-c2ccccc2F)n1C1CC1	5333202	FUBBIHAKDSHLLJ-SECBINFHSA-N	288.351	3.423	30	40	CGEB	
N=c1[nH]nc(-c2cccc(/N=C/c3ccccc3O)c2)s1	408718294	QVKPWXVVNVZYMP-RQZCQDPDSA-N	296.355	3.074	30	40	CGEB	
N#Cc1ccc(NC[C@H](O)c2ccco2)c(C(F)(F)F)c1	84429581	NGOKZIFWALQCPY-LBPRGKRZSA-N	296.248	3.316	30	40	CGEB	
C=CCN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O	409068332	AKDSYYMQCADMFR-MDWZMJQESA-N	284.340	3.390	30	40	CGEB	
Cc1c(C(=O)NO)oc2c1C1(CCC2)SCCCS1	217593848	FFYIKDSXJNCQNQ-UHFFFAOYSA-N	299.417	3.066	30	40	CGEB	
CCn1c(C#N)cc(N)c1Oc1ccccc1Cl	225880901	STNNNFSHKFZIKS-UHFFFAOYSA-N	261.712	3.408	30	40	CGEB	
COC1(OC)CC(C#N)(c2ccc(CC(C)C)cc2)C1	96509032	NUTGCHBRIDGVKI-UHFFFAOYSA-N	273.376	3.429	30	40	CGEB	
CCCCCCCCCCOC(=O)C[N+](C)(C)C	2576316	LRWHWLUYRJOCOQ-UHFFFAOYSA-N	258.426	3.377	30	40	CGEB	biogenic
CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)n1	299738106	YOIQAJIZFWBSPL-UHFFFAOYSA-N	281.592	3.158	30	40	CGEB	
CCCCCCOc1ccc(/C=N/O)cc1OC	11888629	NTJVXMVELZUDOK-RVDMUPIBSA-N	251.326	3.462	30	40	CGEB	
COc1cccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)c1	36226916	ZGULPNUHVVOFTI-UHFFFAOYSA-N	297.314	3.111	30	40	CGEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1ccc(F)cc1	5629816	NOHFSOCPUODSJG-NSHDSACASA-N	299.301	3.356	30	40	CGEB	
C=CCn1c(C)cc(C(=O)Cn2cc(Cl)cn2)c1C	40158273	ATENXTAHUQCHMD-UHFFFAOYSA-N	277.755	3.024	30	40	CGEB	
CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N	546824	YGUWJKUPNIYZAC-UHFFFAOYSA-N	279.299	3.443	30	40	CGEB	
CCCCC[C@@H]1C[C@H](CC#CCN(CC)CC)C(=O)O1	1837407	FYWHTUXWLBHVDP-JKSUJKDBSA-N	279.424	3.234	30	40	CGEB	biogenic
Cc1ccc(COc2ccc(/C=N/c3ncn[nH]3)cc2)cc1	100265881	WACJWOVOPBRVMM-VCHYOVAHSA-N	292.342	3.443	30	40	CGEB	
C=CCn1c(C)nnc1SCCc1ccc(OC)cc1	44865841	WQKGNCRADNUXLG-UHFFFAOYSA-N	289.404	3.116	30	40	CGEB	
N#Cc1cccc(SCC[S@](=O)c2ccccc2)c1	95412691	NPIFMXZFXRRHHO-LJQANCHMSA-N	287.409	3.458	30	40	CGEB	
N#Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1	7037125	VVNLBKQDJODBDI-UHFFFAOYSA-N	280.371	3.113	30	40	CGEB	
CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1	17197316	YAUMXBXKBGPOJL-UHFFFAOYSA-N	260.293	3.280	30	40	CGEB	
O/N=C(\Cc1ccc(Cl)cc1)c1ccc(O)cc1O	9134527	ITLXUOJUJUPZTB-DTQAZKPQSA-N	277.707	3.172	30	40	CGEB	
C#CCOc1cccc(CNc2ccc(F)cc2)c1	409204937	MHBALMKXFVCJQO-UHFFFAOYSA-N	255.292	3.450	30	40	CGEB	
CC[C@@H](CC#N)NC(=O)c1ccc(SC(F)(F)F)o1	521396303	KLSSSMXTKIFIED-ZETCQYMHSA-N	292.282	3.314	30	40	CGEB	
N#CC1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1	222983574	DFPPHHCRWMDMDY-UHFFFAOYSA-N	298.367	3.043	30	40	CGEB	
CC(C)Cc1nnc([C@@H](C)Oc2cccc(C#N)c2)o1	96447905	MNIMRBOVHDTTCK-LLVKDONJSA-N	271.320	3.280	30	40	CGEB	
CCOC(=O)C(Cl)=NNc1ccc(F)c(Cl)c1	256080926	NSEBPYUAPQABKY-UHFFFAOYSA-N	279.098	3.006	30	40	CGEB	
CCCC[C@@H](O)C#Cc1cc(Cl)ccc1OC	95631558	LWSOMOOUPHQLOR-CYBMUJFWSA-N	252.741	3.251	30	40	CGEB	
COc1ccc(/C=C/C(=O)c2ccco2)cc1OC	4029832	CCJQILWWMXROJQ-FNORWQNLSA-N	258.273	3.193	30	40	CGEB	biogenic
CC(=O)/C(=C/c1ccccc1)C(=O)Nc1ccccc1	5601737	YOKQJHMGPPUVAM-VBKFSLOCSA-N	265.312	3.298	30	40	CGEB	
COc1ccc(OCCNc2cccc(F)c2C#N)cc1	40004980	ADBOTNLTAOUWCR-UHFFFAOYSA-N	286.306	3.197	30	40	CGEB	
Oc1ccc(Cl)cc1/C=N/Cc1ccc2c(c1)OCO2	22726618	LLJRHBQYFHAHLR-CAOOACKPSA-N	289.718	3.393	30	40	CGEB	
O=C1c2ccccc2CC[C@@H]1[n+]1ccc2ccccc2c1	1666383	JSZHWTIKHGLJBU-SFHVURJKSA-N	274.343	3.498	30	40	CGEB	
COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1	7939547	ZRDLUTIKMIQKEL-SOFGYWHQSA-N	273.244	3.093	30	40	CGEB	
C/C(=N\O)c1ccc(NC(=O)OC(C)(C)C)cc1	22115885	YBPJMJLZDVSKSD-OQLLNIDSSA-N	250.298	3.232	30	40	CGEB	
CC[C@@]1(C)C[C@H](/N=C/c2ccc(OC)cc2)CCO1	100742883	BWYGSTNCTVKTOA-QBGPEFOPSA-N	261.365	3.462	30	40	CGEB	biogenic
C=CCNC(=O)c1c(-c2ccccc2Cl)noc1C	2555599	JJKIOISGKVHLDR-UHFFFAOYSA-N	276.723	3.219	30	40	CGEB	
O=C1O[C@@H](c2ccccc2F)C(C(=O)c2ccccc2)=C1O	5819166	HSWSLSGEYOHHNO-INIZCTEOSA-N	298.269	3.119	30	40	CGEB	
N#CCC[C@H](C#N)CN1CCCC2(CCCCC2)C1	71902825	HLOOUQRUCANFAW-OAHLLOKOSA-N	259.397	3.476	30	40	CGEB	
CCCCCC[C@@H](CC=O)NC(=O)OC(C)(C)C	95100349	WFVKPIHJWVLOSX-LBPRGKRZSA-N	257.374	3.439	30	40	CGEB	
C=CCN(Cc1ccc(N2CCC[C@@H]2C)nc1)C(C)C	89929872	CTPOFYMNZDQHPZ-HNNXBMFYSA-N	273.424	3.467	30	40	CGEB	
C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	33957893	SZECAKXVEGRSTK-MCIDVWIRSA-N	271.320	3.451	30	40	CGEB	
CC1(C)CC(=O)CC(=Nc2ccc(C(=O)O)cc2)C1	256270015	MBSZERUOZLOTSH-UHFFFAOYSA-N	259.305	3.237	30	40	CGEB	
N#CCCN(CCOC(=O)c1ccccc1)c1ccccc1	2504581	UJTRMFNKHYGXDI-UHFFFAOYSA-N	294.354	3.264	30	40	CGEB	
C=C[C@H](c1ccccc1O)c1cc(O)c(OC)cc1OC	1587303	OJVQOGDGFIJYPN-LLVKDONJSA-N	286.327	3.433	30	40	CGEB	biogenic
COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1O	4317035	IZTBGVJSHQKMIE-FNORWQNLSA-N	272.275	3.436	30	40	CGEB	
CCOC(=O)c1ccc(C(=O)/C=C/c2ccccc2)o1	575361752	DAGDFYLAZNNVBX-CMDGGOBGSA-N	270.284	3.352	30	40	CGEB	
O=c1[nH]c2ccccc2cc1/C=N/C1CCCCC1	530992	LZWRIEAOXOZUEF-GZTJUZNOSA-N	254.333	3.280	30	40	CGEB	
N#Cc1cccnc1NCc1ccccc1N1CCCC1	44979949	IJJOZEGIDDQSAT-UHFFFAOYSA-N	278.359	3.166	30	40	CGEB	
CCC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@H](C)c1ccncc1	95443350	NKMXFDUEYCDCDP-NWDGAFQWSA-N	298.408	3.050	30	40	CGEB	
CC(=O)Oc1ccc(/C=C2/Oc3ccccc3C2=O)cc1	5203233	LHBAXNBWECRBJG-MHWRWJLKSA-N	280.279	3.228	30	40	CGEB	biogenic
C=C(C)CN(CC)C[C@H](O)COc1c(C)ccc(C)c1C	71797362	KQBUIIIIIMSRCK-KRWDZBQOSA-N	291.435	3.250	30	40	CGEB	
N#Cc1c(F)cccc1N[C@@H](CCO)c1cccs1	72293841	XRTDIFZIYPQLBH-ZDUSSCGKSA-N	276.336	3.294	30	40	CGEB	
Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(O)cc1	409093945	BWSQQSXSABYISC-CPNJWEJPSA-N	296.370	3.288	30	40	CGEB	
C[C@H](CCc1ccc(O)cc1)NCc1ccc(C#N)cc1	37140213	BEWPDUBOWULZQR-CQSZACIVSA-N	280.371	3.375	30	40	CGEB	
Cc1ccc(/C=C2/CCC[C@H](CN(C)C)C2=O)cc1	174036	QOCSMRCWFGVLHP-UVQBRAAOSA-N	257.377	3.309	30	40	CGEB	
N#CCCS(=O)(=O)c1ccc(-c2ccccc2)cc1	5942134	ZCEUQLHHQBJJDF-UHFFFAOYSA-N	271.341	3.041	30	40	CGEB	
CN1/C(=C\C=C\N=C(C#N)C#N)C(C)(C)c2ccccc21	17108575	BVOMRWBPLDTMKS-CEYXHMICSA-N	276.343	3.300	30	40	CGEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1NC1CCCCCCC1	5374934	WVWXOQWPYUOIGC-LKOXWEHBSA-N	250.386	3.318	30	40	CGEB	
C=CCNC(=S)N/N=C/C1=C(Cl)CCCCC1	5377327	SHNQLIKXNCASNL-OQLLNIDSSA-N	271.817	3.079	30	40	CGEB	
C=C(C)CN(CC)C[C@H](O)c1ccc(Cl)cc1	40050361	NIHNHQKQMBVIAK-AWEZNQCLSA-N	253.773	3.271	30	40	CGEB	
C=C(C)CN(CC)C(=O)CN(C)[C@@H]1CCc2ccccc21	40049999	PITJLBGIIMUWEC-QGZVFWFLSA-N	286.419	3.030	30	40	CGEB	
COc1ccc2c(ccc[n+]2CC(=O)c2cccs2)c1	1669537	VPULXUPEWPBQSC-UHFFFAOYSA-N	284.360	3.080	30	40	CGEB	
C[C@@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C#N)C1	1959627	FASGPAALCPHVDQ-ZCFIWIBFSA-N	288.294	3.245	30	40	CGEB	
Cc1onc(C#N)c1C(=O)Nc1ccc(C(F)(F)F)cc1	1383440	BXYPJKQZZPNNPI-UHFFFAOYSA-N	295.220	3.126	30	40	CGEB	
O=C(O)/C(=N/c1ccccc1)c1c[nH]c2ccccc12	104340360	GEUMBPMXAAITEQ-OBGWFSINSA-N	264.284	3.373	30	40	CGEB	
CN(Cc1cccc(C#N)c1)C(=O)C1CCCCC1	45244168	XDPPLWSLWMVFAO-UHFFFAOYSA-N	256.349	3.097	30	40	CGEB	
COc1cc(/C=N/c2sccc2C#N)ccc1O	100298336	RBPOPCUDUZQBMH-OVCLIPMQSA-N	258.302	3.085	30	40	CGEB	
Cc1ccc(C)c(/C=N/NC(=S)NCc2ccccc2)c1	3525596	KDAMJQFSUJADTD-XDHOZWIPSA-N	297.427	3.302	30	40	CGEB	
Cc1ccc(SCC(=O)N[C@@](C)(C#N)C2CC2)c(C)c1	6917028	OMCZLOVSZPYTMU-INIZCTEOSA-N	288.416	3.204	30	40	CGEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccncc1	408813273	QNOAOPMVYMIYET-LCYFTJDESA-N	299.330	3.112	30	40	CGEB	
C=CCNC(=S)N[C@@H](C)c1cc2ccccc2o1	15590017	LVWPAVOCGKIXJP-JTQLQIEISA-N	260.362	3.144	30	40	CGEB	
CCOc1cccc(CN/C(=N/C)c2cccs2)c1	71843644	WGZNKTXSGLZRBM-UHFFFAOYSA-N	274.389	3.313	30	40	CGEB	
CC(C)[C@H](C#N)NC(=O)c1cc(C(F)(F)F)ccc1F	94596136	HGADNSIUHAGFPN-NSHDSACASA-N	288.244	3.122	30	40	CGEB	
CSc1c(Cl)cccc1NC(=O)NC[C@H](C)C#N	95965045	OVAFYPYIYPRFTD-MRVPVSSYSA-N	283.784	3.343	30	40	CGEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CC[C@H]2CCCC[C@@H]2C1	257345374	GKXBUTVDRHQGAG-CQKVFWBTSA-N	262.397	3.127	30	40	CGEB	
CC[C@H](CC#N)N[C@@H](C)CCc1ccc2c(c1)OCO2	54182567	FCGJJXXCPUIFKI-GXTWGEPZSA-N	274.364	3.018	30	40	CGEB	
COc1ccc(/C=N/c2ccccc2C(=O)O)cc1	61625	SZIDPRXJWMIIJF-MHWRWJLKSA-N	255.273	3.144	30	40	CGEB	
N#Cc1ccc(OC(=O)c2ccccc2OC(F)F)cc1	14468917	YKRRNPFHCKBYAW-UHFFFAOYSA-N	289.237	3.379	30	40	CGEB	
Oc1ccccc1/C=N\N=C/c1cc(Cl)ccc1O	16919711	UZSNVMBNTIYVJG-JCDHFMOQSA-N	274.707	3.204	30	40	CGEB	
C[S@]1(=O)=N/C(=N\C(=O)Nc2ccccc2)c2ccccc21	17108142	RFKLUZDLXGHEBA-RUDRXDDOSA-N	299.355	3.136	30	40	CGEB	
O=C(O/N=C/c1c(F)cccc1F)c1cccnc1Cl	165191	JNWLOUJCADJTEA-CNHKJKLMSA-N	296.660	3.204	30	40	CGEB	
COc1ccc(Cl)cc1NC(=O)c1cccc(C#N)c1	3518712	VSOUJFDWPUMDFA-UHFFFAOYSA-N	286.718	3.473	30	40	CGEB	
N#Cc1ccsc1NC(=O)Cc1ccccc1Cl	10109417	AXQMVRJLMRPFLU-UHFFFAOYSA-N	276.748	3.454	30	40	CGEB	
COc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1	536758	YOXDNLZEIOYSLM-UHFFFAOYSA-N	295.298	3.427	30	40	CGEB	
CCCCCCCCCC[n+]1ccc(C(N)=O)cc1	1726164	KBZHWFUXOUERSZ-UHFFFAOYSA-O	263.405	3.214	30	40	CGEB	
C[C@H](/C=N\N1C(=O)c2ccccc2C1=O)c1ccccc1	4963577	MGMGPUJOGQHNGQ-OTWJJXBCSA-N	278.311	3.072	30	40	CGEB	
C=C(C)CNC(=S)N1CCC[C@H]1c1cccs1	57769070	LAPWVNMEPVBUKP-NSHDSACASA-N	266.435	3.336	30	40	CGEB	
COc1ccccc1/C=N/NCc1ccc(Cl)cc1	9879469	LLMSOFCYMRFUNK-WOJGMQOQSA-N	274.751	3.472	30	40	CGEB	
C=CCOc1cc2oc(=O)cc(C)c2cc1Cl	2150431	AZRHIWMKNPQDGU-UHFFFAOYSA-N	250.681	3.320	30	40	CGEB	
CCCCCCC[C@H]1C[C@H](CSc2ncn[nH]2)OC1=O	2484365	CKJSNISMHJMZGU-NWDGAFQWSA-N	297.424	3.189	30	40	CGEB	
Nc1ccccc1/N=C\c1cc(F)ccc1[N+](=O)[O-]	104115630	OBUZARGEFKHCFO-PXNMLYILSA-N	259.240	3.067	30	40	CGEB	
Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1/C2=N/O	102881113	JYFVXBCULVAJRA-SSZFMOIBSA-N	289.678	3.037	30	40	CGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C#N)cc1	4865093	GOAILFRLQBIIGP-RGVLZGJSSA-N	275.315	3.271	30	40	CGEB	
C#CC[C@@H](NC(=O)NCCCCC)c1ccccc1	95440974	URGMNWSCCQLMAU-OAHLLOKOSA-N	258.365	3.240	30	40	CGEB	
CCOCc1ccc(C/N=C(/N)Nc2ccccc2)cc1	72280341	AIMCABRRTILQDK-UHFFFAOYSA-N	283.375	3.150	30	40	CGEB	
c1ccc(CN(Cc2ccccc2)C[C@H]2CO2)cc1	37390862	NJVDPMFWASDKDP-KRWDZBQOSA-N	253.345	3.088	30	40	CGEB	
C=CCOc1ccc(NC(=O)C2(c3ccccc3)CC2)cn1	225940180	TURFKEAEUAPXDD-UHFFFAOYSA-N	294.354	3.317	30	40	CGEB	
COCc1ccc(/C=C/C(=O)c2cncc(F)c2)cc1	96424786	VZUIFFLDZGVVDH-VOTSOKGWSA-N	271.291	3.263	30	40	CGEB	
COc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1OC	11335894	GCHAWWNSDXOWEC-XYOKQWHBSA-N	296.322	3.232	30	40	CGEB	
Cc1cccc(/C=N/CC/N=C/c2cccc(C)c2O)c1O	18145147	WAFYGQIIQPSIEH-AYKLPDECSA-N	296.370	3.253	30	40	CGEB	
Cc1ccc(F)cc1NCC(=O)Nc1ccc(CC#N)cc1	15292388	ATGVAHJGZMYJPJ-UHFFFAOYSA-N	297.333	3.251	30	40	CGEB	
Cc1cccc(C(=O)[C@H](C#N)C(=O)CCc2ccco2)c1C	100779601	GFGYPGQYCKVGBU-MRXNPFEDSA-N	295.338	3.421	30	40	CGEB	
CCc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)o1	100871528	QQWCFRXAALFZRV-LLVKDONJSA-N	287.340	3.417	30	40	CGEB	
C=CCCCN(C(C)=O)c1ccc(C(=O)OCC)cc1	1575635	OJVUUDPXIFKNON-UHFFFAOYSA-N	275.348	3.182	30	40	CGEB	
C=CCn1c(C)nc(-c2cccc(Br)c2)c1N	100761348	MQCCMCQABIOUFT-UHFFFAOYSA-N	292.180	3.389	30	40	CGEB	
COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1F	49903764	OBDIYOCNQGMXDD-ZDUSSCGKSA-N	298.317	3.155	30	40	CGEB	
C/C=C/C(=O)c1c(F)cc(Br)cc1F	307655881	XXEOREJSQVHMNR-NSCUHMNNSA-N	261.065	3.486	30	40	CGEB	
N#CCSc1ccccc1C(=O)NCc1ccccc1	8394564	CGLBORWCWFDYFL-UHFFFAOYSA-N	282.368	3.232	30	40	CGEB	
Fc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1	408930725	BEMJVTGVPVNUNT-CPNJWEJPSA-N	284.334	3.413	30	40	CGEB	
N#Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1	38566898	DJPRBVZTWCVNIA-QGZVFWFLSA-N	276.339	3.188	30	40	CGEB	
O=C(O)Cc1c(F)cc(C(F)(F)F)cc1C(F)(F)F	38529831	KJFANMNUQMULPT-UHFFFAOYSA-N	290.134	3.490	30	40	CGEB	
C[C@@H](NC(=O)C(C)(C)C#N)c1ccc(-c2ccncc2)cc1	74296728	KWOZITKSGQRKSI-CYBMUJFWSA-N	293.370	3.476	30	40	CGEB	
C=CCNC(=S)Nc1cc(C)nc2ccccc12	13234327	RNHAZIRKUNWRRE-UHFFFAOYSA-N	257.362	3.016	30	40	CGEB	
COc1ccc(C(=O)/C=C\Nc2ccccc2C(=O)O)cc1	16216163	CUNPKDPOXIINFY-KHPPLWFESA-N	297.310	3.202	30	40	CGEB	
O/N=C(/Cn1ccnc1)c1ccc(Cl)cc1Cl	5973975	WDFDJSRQMAZXEJ-PTNGSMBKSA-N	270.119	3.068	30	40	CGEB	in-vitro
NC(=S)N/N=C1\CCCC[C@@H]1c1nccc2ccccc12	5244012	PVRASNAUBWEBSH-AZDDOORDSA-N	298.415	3.082	30	40	CGEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(C)C	184076	VDPLWKWOYRASIA-UHFFFAOYSA-N	278.359	3.296	30	40	CGEB	
C=CC[C@@]12CC(=O)CC[C@@H]1c1ccc(OC)cc1C2=O	1630464	CXRDSDFDNUARSP-NVXWUHKLSA-N	270.328	3.291	30	40	CGEB	
CCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N	1964986	XQINQOIWOGKJIP-UHFFFAOYSA-N	294.376	3.234	30	40	CGEB	
C=CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12	4043165	CSHHGJGWKOPDNO-XLKGFZLASA-N	289.419	3.076	30	40	CGEB	biogenic
COc1cccc(/C=N/c2ccccc2)c1O[C@H](C)C(=O)O	409235738	QCQUKWINBGUXFI-MBNTZHJCSA-N	299.326	3.298	30	40	CGEB	
N#Cc1ccc(NCc2ccc(N3CCCC3)nc2)c(F)c1	69566479	XJURWQZWBZECJN-UHFFFAOYSA-N	296.349	3.305	30	40	CGEB	
Fc1ccccc1/N=C\c1ccc(N2CCOCC2)cc1	409103711	FFBHVHKOMDLXQI-UYRXBGFRSA-N	284.334	3.413	30	40	CGEB	
Cc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)nc1	34237767	KQBZFKVMSBWTJR-LZYBPNLTSA-N	271.276	3.063	30	40	CGEB	
CCCc1nc(SCc2ccccc2)nc(N)c1C#N	225891897	BVXLLEGSVLGFTO-UHFFFAOYSA-N	284.388	3.175	30	40	CGEB	
O/C(=N/CC(F)(F)F)Nc1ccc(-c2ncco2)cc1	330032505	OJPSAOXTDNQPPT-UHFFFAOYSA-N	285.225	3.230	30	40	CGEB	
O=CCc1cc(C(F)(F)F)ccc1C(F)(F)F	143675930	VGZYUKBKRUURQG-UHFFFAOYSA-N	256.145	3.466	30	40	CGEB	
C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)c1ccccc1F)C[C@]32C	245242052	YAILYRXPNDLNJT-GQAVTEOGSA-N	298.361	3.370	30	40	CGEB	
C[C@@H]1CCCCN1C[C@H]1CCCN(c2ccc(C#N)nc2)C1	253369244	AFJULFWKRVXENH-HZPDHXFCSA-N	298.434	3.044	30	40	CGEB	
N#Cc1ccc(-c2c[nH]c3ncnc(Cl)c23)cc1	257197736	HVNNDVFOQAOECF-UHFFFAOYSA-N	254.680	3.150	30	40	CGEB	
C/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	12403923	FREJHBAVVMPLFD-WJDWOHSUSA-N	284.271	3.176	30	40	CGEB	
Cc1ccccc1N/N=C1/C=C(c2ccccc2)OC1=O	205178667	MNJRKJSCWZUUEW-CYVLTUHYSA-N	278.311	3.361	30	40	CGEB	
CC/N=C(/S)N/N=C(\C)c1cc2ccccc2o1	8693982	MQKJMEMNJUTICD-OQLLNIDSSA-N	261.350	3.052	30	40	CGEB	
O=C1CS/C(=N/N=C/c2ccccc2)N1c1ccccc1	28294751	UNFBBTWDJMDLTG-YLUJPUDGSA-N	295.367	3.157	30	40	CGEB	
COc1ccc(C(=O)N2C=Cc3ccccc3[C@H]2C#N)cc1	4962796	SNJBFUOPFGABIB-QGZVFWFLSA-N	290.322	3.387	30	40	CGEB	
CCn1cc(C(=O)/C=C/c2cccc(F)c2F)cn1	71886126	SQZGSTCOJOHAIK-VOTSOKGWSA-N	262.259	3.077	30	40	CGEB	
CCCC/N=C(\S)N(C)/N=C/c1c(F)cccc1F	8692050	HRJOTRRWVWANLF-RQZCQDPDSA-N	285.363	3.316	30	40	CGEB	
N#CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1	22107523	PSLDBJUWVUTALE-UHFFFAOYSA-N	264.687	3.352	30	40	CGEB	
CCn1c(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21	408692857	WZSLVXBSDPGIPJ-OQLLNIDSSA-N	299.290	3.003	30	40	CGEB	
CC[C@@H](CC#N)NCc1ccc(Br)s1	38018718	IWDKFDKCGNIPLI-QMMMGPOBSA-N	273.199	3.292	30	40	CGEB	
Fc1cccc(/C=N\NC(=S)Nc2ccccc2)c1	33593485	CNALVZBMRXTRBV-YBEGLDIGSA-N	273.336	3.146	30	40	CGEB	
COc1ccccc1/C=N/OCc1cccc([N+](=O)[O-])c1	49876003	YIMKBQGVVJHZGH-MHWRWJLKSA-N	286.287	3.154	30	40	CGEB	
CC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2)o1	85346651	NFHWJVYOKFSOHN-OVCLIPMQSA-N	263.680	3.497	30	40	CGEB	
CN1[C@H]2CC[C@H]1/C(=C/c1ccc(Cl)cc1)C(=O)C2	252493410	NBOJRGSHMHMSNV-ZUTSKAEESA-N	261.752	3.159	30	40	CGEB	
O=C(O)C1=C[C@H](C2CC2)c2c(cc(F)c(F)c2Cl)C1=O	255189373	PJHMOAKVVVVGNV-ZCFIWIBFSA-N	298.672	3.319	30	40	CGEB	
C=C(Br)CN[C@@H](CC)c1c(C)noc1C	97111142	DGUREJNVYZENCN-JTQLQIEISA-N	273.174	3.241	30	40	CGEB	
Cc1ccc(/C=C2\CCC[C@@H](CN(C)C)C2=O)cc1	174032	QOCSMRCWFGVLHP-SFKKXYGYSA-N	257.377	3.309	30	40	CGEB	
Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1F	5897677	NNVMPTKPSMPOID-GHRIWEEISA-N	264.687	3.288	30	40	CGEB	
C=CCNC(=S)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	16605680	QGIAHEGSXFRSEJ-PYCGDYPRSA-N	278.465	3.386	30	40	CGEB	
CN(C)C[C@H](C(=O)/C=C\c1ccccc1)C(C)(C)C	17175332	ZSIVVWYUUVQESE-QYMJWVLRSA-N	259.393	3.493	30	40	CGEB	
CCC/N=C(/NC(=O)c1ccc(Cl)cc1)SC	17222247	CRSFZBGAYOHDAR-UHFFFAOYSA-N	270.785	3.199	30	40	CGEB	
N#Cc1ccc(COc2cccc(C=O)c2)c(F)c1	19512130	KMYXJZGNCOJIPD-UHFFFAOYSA-N	255.248	3.089	30	40	CGEB	
C#CC(CC)(CC)NC(=O)COc1ccccc1Cl	6602489	QXGCUOGYMPYIGY-UHFFFAOYSA-N	279.767	3.027	30	40	CGEB	
O=C1C=CC(=O)C(c2ccc(Cl)cc2Cl)=C1	282247	GTQJYRWBUULYCZ-UHFFFAOYSA-N	253.084	3.085	30	40	CGEB	
C=CCNC(Cc1ccccc1)=C1C(=O)CC(C)(C)CC1=O	101255455	PHZALAQLEYVZAL-UHFFFAOYSA-N	297.398	3.217	30	40	CGEB	
N#Cc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1	32900901	DCWUUNONXCFLDV-KRWDZBQOSA-N	273.339	3.275	30	40	CGEB	
N#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1	541420	JDNWJWGPYWUHGW-UHFFFAOYSA-N	290.326	3.144	30	40	CGEB	
COc1cc(Br)c(C(C)(C)C#N)cc1OC	1578051	ZKYKQYWANWILPZ-UHFFFAOYSA-N	284.153	3.267	30	40	CGEB	
COc1cc(/C=C/C(=O)C(C)(C)C)cc(OC)c1OC	1628766	JFUADQDIVYIHHG-BQYQJAHWSA-N	278.348	3.341	30	40	CGEB	
CC1=CC(=NOC(=O)c2ccccc2Cl)C=C(C)C1=O	3074138	NIZPLHFIYPHZPG-UHFFFAOYSA-N	289.718	3.328	30	40	CGEB	
Cc1nnc(C)n1/N=C/C(Cl)=C/c1ccccc1	3202451	HCGRPRORPQQUIS-LHHRFCNSSA-N	260.728	3.009	30	40	CGEB	
Cc1cc(O)nc(N/N=C\c2c(Cl)cccc2Cl)n1	8619254	HOXBNCVGPHHSBB-UUASQNMZSA-N	297.145	3.243	30	40	CGEB	
Cc1nc(-c2cccc(OCc3ccccc3C#N)c2)no1	58377745	LNKRTHIUKOUWLY-UHFFFAOYSA-N	291.310	3.496	30	40	CGEB	
Cc1ccc(C(=O)/C=C/NCc2ccc3c(c2)OCO3)cc1	109094573	CWDLLLDAYLCHGK-CMDGGOBGSA-N	295.338	3.210	30	40	CGEB	
CCOc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O	11865104	FERYBLJFSDRPGQ-SXGWCWSVSA-N	282.295	3.407	30	40	CGEB	biogenic
Cc1nn(C(C)C)c(C)c1Nc1ncccc1C#N	48566372	SVUVAMMZOVDBFU-UHFFFAOYSA-N	255.325	3.091	30	40	CGEB	
C=CCN/C(=N\C#N)SCc1c(F)cccc1Cl	6361702	IOBKFFUPNHXWMW-UHFFFAOYSA-N	283.759	3.325	30	40	CGEB	
Clc1cnc(N/N=C\c2ccco2)c(Cl)c1	4499636	XURKYDOASRLXEE-NSIKDUERSA-N	256.092	3.427	30	40	CGEB	
C=CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1C	8939436	ZZEXUEHESXCJDH-UHFFFAOYSA-N	279.361	3.056	30	40	CGEB	
CC[C@@H](C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N	225833704	OBXAUWBJINFNGH-SNVBAGLBSA-N	288.326	3.026	30	40	CGEB	
COc1ccc(-c2oc(=O)c(C#N)c(SC)c2C)cc1	96319448	BVNAIKKJMXBBDM-UHFFFAOYSA-N	287.340	3.217	30	40	CGEB	
Cc1nc(C2CC2)nc(SC[C@H]2CCCCO2)c1C#N	37170580	LIESPKVKWHUUPL-GFCCVEGCSA-N	289.404	3.195	30	40	CGEB	
Cc1ccc(/C(N)=N/OCc2cc(C)ccc2C)cc1	48379470	WKCGXSMYTCYIJG-UHFFFAOYSA-N	268.360	3.449	30	40	CGEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cnc2ccccc2n1	664579368	ZGUVGIAEMUKAGZ-BETUJISGSA-N	251.333	3.317	30	40	CGEB	
Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1	5745325	OLTKPDZDWMVIPP-SOFGYWHQSA-N	257.245	3.392	30	40	CGEB	
CCCCN(CC)N/C(S)=N/c1ccccc1	5783495	UHTCITABXQCIJO-UHFFFAOYSA-N	251.399	3.231	30	40	CGEB	
COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)C2CC2)cc1	12350472	DXYXCZMVQSUPJD-BIJYSIMDSA-N	273.332	3.128	30	40	CGEB	
Cc1cc(/N=C2\C(=O)Nc3c(C)ccc(Cl)c32)no1	17007477	YKKRQZANZJTTPQ-UHFFFAOYSA-N	275.695	3.018	30	40	CGEB	
Oc1ccccc1/C=N/N=C/c1ccccc1Cl	1709445	ICABSMKUDLEVCA-CZCYGEDCSA-N	258.708	3.499	30	40	CGEB	
O=C(/C=C/[n+]1ccccc1)c1cccc(Br)c1	5583116	VZKICWPZXGRIMD-JXMROGBWSA-N	289.152	3.090	30	40	CGEB	
COc1ccc(C(=O)/C=C/Nc2cccc(C(=O)O)c2)cc1	457184	DDSFSUXALANNJO-MDZDMXLPSA-N	297.310	3.202	30	40	CGEB	
Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C)s2)c1	103503971	GLKJDTIJFQHHDD-CYBMUJFWSA-N	298.367	3.326	30	40	CGEB	
C/C(=N\OC(=O)c1cccs1)c1sc(C)nc1C	1406822	KJNKAHHALVGEAL-RIYZIHGNSA-N	280.374	3.402	30	40	CGEB	
N#Cc1c(F)cccc1N1CCC(Oc2ccccn2)CC1	75109632	MFIFTYKTMYQBAO-UHFFFAOYSA-N	297.333	3.140	30	40	CGEB	
Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C#N)o2)c1	28872809	QGGJHCMFBBIXRG-NSHDSACASA-N	289.360	3.270	30	40	CGEB	
O/C(CN1CCC[C@@H]1c1ccsc1)=N\c1nncs1	48574784	FJSGSDCXESFZDP-SNVBAGLBSA-N	294.405	3.025	30	40	CGEB	
O=[N+]([O-])c1ccccc1N/N=C1/CCc2ccccc21	13136822	YHFOOEZWVLLHPT-SSZFMOIBSA-N	267.288	3.357	30	40	CGEB	
Cc1ncc(CO)c(/C=N/c2cccc(Cl)c2C)c1O	5110560	HYZXPWCELBPLIE-CNHKJKLMSA-N	290.750	3.300	30	40	CGEB	
O=C1C=C(NCCc2ccccn2)C[C@@H](c2ccccc2)C1	4478219	CLLVAGAMKFCJIT-MRXNPFEDSA-N	292.382	3.244	30	40	CGEB	
COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)o2)c1C	4811839	DJPYOFJTTXHCOP-BQYQJAHWSA-N	287.315	3.216	30	40	CGEB	
C=CCN(Cc1nnc(-c2ccccc2)o1)CC(F)(F)F	71900583	RAMCUCBJRVHNJV-UHFFFAOYSA-N	297.280	3.287	30	40	CGEB	
Cc1ccc(CNC2=CC(=O)c3ccccc3C2=O)c(C)c1	4262819	YWGRTNVBQYGNOW-UHFFFAOYSA-N	291.350	3.356	30	40	CGEB	biogenic
C=CC[C@@H](CC)NC(=O)NCc1coc(-c2ccccc2)n1	225581327	BJVACSDRGBLIBX-CQSZACIVSA-N	299.374	3.496	30	40	CGEB	
C(=N/c1nnc(-c2ccccc2)s1)\N1CCCCC1	1418477	RUQMQHGUWUZZQP-RVDMUPIBSA-N	272.377	3.351	30	40	CGEB	
Cn1ccnc1S/C=C\C(=O)c1ccc(F)cc1	16382598	VMABYSFPGAKANY-TWGQIWQCSA-N	262.309	3.048	30	40	CGEB	
N#Cc1ccsc1NC(=O)COc1ccc(Cl)cc1	4330550	PVZKGHLDZFLUCC-UHFFFAOYSA-N	292.747	3.291	30	40	CGEB	
C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1	157041	IMNBHNRXUAJVQE-UHFFFAOYSA-N	282.295	3.105	30	40	CGEB	
O=C(O)c1ccccc1/C=C1\Nc2ccccc2C1=O	104105908	FSMBKPJMPCXMRK-ZROIWOOFSA-N	265.268	3.034	30	40	CGEB	
COc1ccc(Br)cc1/C=N/NC(C)(C)C	3275630	GHCSPHJCMWBNFY-RIYZIHGNSA-N	285.185	3.180	30	40	CGEB	
Cc1cc(F)ccc1-c1ccc(C(=O)NCC#N)cc1F	98010352	QHTBAFZLVDPDCY-UHFFFAOYSA-N	286.281	3.194	30	40	CGEB	
CN(C)/C=C/C=C/C=C1\CCC/C(=C\C=C\N(C)C)C1=O	13892639	NRJNKEWIQGWMPD-SUMPGDTDSA-N	286.419	3.299	30	40	CGEB	
CCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1	6497283	HHEWSJFZDNPJNT-VIZOYTHASA-N	290.219	3.201	30	40	CGEB	
Cc1cc(-c2ccc(Cl)cc2)n2ncc(C#N)c2n1	4723691	NCYRWFHONFWQBU-UHFFFAOYSA-N	268.707	3.230	30	40	CGEB	
N#CCN1CCC[C@@H]1c1ccccc1C(F)(F)F	69537270	LZCZLTVJZNGFPX-GFCCVEGCSA-N	254.255	3.366	30	40	CGEB	
CCCn1c(CN(C)[C@H](C)CC#N)nc2ccccc21	93090639	PTKIQSFFMVOWFA-CYBMUJFWSA-N	270.380	3.180	30	40	CGEB	
N#Cc1ccc(NCc2ccc(Br)s2)nc1	26726511	VAPHQEPFULSAMN-UHFFFAOYSA-N	294.177	3.389	30	40	CGEB	
N#C[C@H](c1ccc2ccccc2n1)c1ncccc1[N+](=O)[O-]	3847007	FMALFRLZUQJVJC-GFCCVEGCSA-N	290.282	3.193	30	40	CGEB	biogenic
CCCCCCCCCNC(=O)C(=O)NC1CCCCC1	408707102	JTVIOLGMEXRXQX-UHFFFAOYSA-N	296.455	3.302	30	40	CGEB	
Cc1ccc(C(=O)NC2(C#N)CCCC2)cc1Cl	63021663	ZWNDUNCWPUPIQJ-UHFFFAOYSA-N	262.740	3.215	30	40	CGEB	
O=C1C[C@H](c2ccccc2)N1/N=C/c1c[nH]c2ccccc12	71282465	CRBKFWDAFVZWMM-XNHPLOEXSA-N	289.338	3.475	30	40	CGEB	
COc1cc2ccc([C@@H](C)NCC#N)cc2cc1OC	31947563	ZQVCEOVTNDOCPP-LLVKDONJSA-N	270.332	3.031	30	40	CGEB	in-vitro
C=CCCC(=O)NC[C@H](O)c1ccc(-c2ccco2)cc1	667647559	HRKXRTULTSRZST-HNNXBMFYSA-N	285.343	3.062	30	40	CGEB	
N#C[C@H](C(=O)c1ccc(F)cc1)C(=O)c1cccs1	103503162	QPDQNVNFUAANSS-LLVKDONJSA-N	273.288	3.093	30	40	CGEB	
N#CCc1ccc(NCc2cnc3ccccn23)cc1	95360915	IVOUSCXUKIBNNB-UHFFFAOYSA-N	262.316	3.012	30	40	CGEB	
CC[N+](/C=C\C(=O)c1ccc(F)cc1)(CC)CC	33376536	ZWMGBWPAHJCWAO-QXMHVHEDSA-N	250.337	3.399	30	40	CGEB	
CCOC(=O)c1ccc(NCc2ccccc2C#N)cc1	11040055	ZBOKWRBGUKCMRN-UHFFFAOYSA-N	280.327	3.347	30	40	CGEB	
CCN1/C(=C/C(=O)CC(C)=O)Sc2ccccc21	18210043	BDMAKRFULLSFSA-ZROIWOOFSA-N	261.346	3.008	30	40	CGEB	
C=C(C)CNC(=O)Nc1cc2c(cc1Cl)OCCCO2	156299154	CICLPSCEZNASED-UHFFFAOYSA-N	296.754	3.199	30	40	CGEB	
CCOc1cc(/C=N/c2c(C)nn(C)c2C)ccc1OC	2741446	HODGWEAOFHWJNL-LICLKQGHSA-N	287.363	3.195	30	40	CGEB	
CCN(C[C@@H](C)C#N)C(=O)Cc1c(F)cccc1Cl	42296118	TYHYMJSYGBKBSG-JTQLQIEISA-N	282.746	3.030	30	40	CGEB	
CNC(=O)c1ccc(/C=C/C(=O)c2cccc(C)c2)cc1	32760956	ILMLHVVCXZNLJT-DHZHZOJOSA-N	279.339	3.251	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1	22408417	SDESQDXAADQNSJ-VAWYXSNFSA-N	283.352	3.081	30	40	CGEB	
Cc1cccc(OCC(=O)Nc2ccc(CC#N)cc2)c1C	8126166	DELNBNJLJDUHNK-UHFFFAOYSA-N	294.354	3.387	30	40	CGEB	
C#Cc1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1	8659432	MFJSKNULIOHTJL-YBEGLDIGSA-N	266.256	3.032	30	40	CGEB	
CCCC/N=C(\C)CC(=O)CC(=O)c1ccccc1	104257077	YUFOFEIPOIINBF-GHRIWEEISA-N	259.349	3.480	30	40	CGEB	
N#Cc1cccc(NC(=S)NCc2ccccc2)c1	6276843	KJBKKJHUOYJBJB-UHFFFAOYSA-N	267.357	3.045	30	40	CGEB	
N#Cc1cccc(NC(=O)c2ccccc2OC(F)F)c1	7265419	RAZMWZQCANJBPA-UHFFFAOYSA-N	288.253	3.412	30	40	CGEB	
Cc1cc(C)n(C[C@@H]2CCCN2Cc2cccc(C#N)c2)n1	70003739	HXHOSFQZQCVHFM-SFHVURJKSA-N	294.402	3.036	30	40	CGEB	
CC(C)(C)c1nn(Cc2ccccc2Cl)c(N)c1C#N	225839238	OBVKDGITUFSBCE-UHFFFAOYSA-N	288.782	3.336	30	40	CGEB	
CC1(C)OB(c2ccc(C3=CCCCC3)nc2)OC1(C)C	198095452	NTMBZQFHNPWHJJ-UHFFFAOYSA-N	285.196	3.338	30	40	CGEB	
CCCCCn1nc(OCc2ccccc2C)c(C#N)c1N	225836296	WCDBXWGDWWYUJM-UHFFFAOYSA-N	298.390	3.415	30	40	CGEB	
N#CCCCCN(C[C@@H]1CCCO1)C1CCCC1	96441478	WCPWZORTEPXZQO-HNNXBMFYSA-N	250.386	3.104	30	40	CGEB	
N#Cc1ccc(OC(=O)c2cc(-c3cccs3)on2)cc1	20896642	OCOKUCKMMLIASR-UHFFFAOYSA-N	296.307	3.494	30	40	CGEB	
CO[C@@]1(C)C(C)(C)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	340831	BYTUCXKFCVJQJG-ZFWWWQNUSA-N	299.330	3.157	30	40	CGEB	
CC(=O)C1=C(NC(=O)c2cccc(F)c2)C[C@@H]2[C@H]1C2(C)C	486257	WNJWZXLISSVLJF-IUODEOHRSA-N	287.334	3.075	30	40	CGEB	biogenic
C=CCSc1nnc(NC(=O)c2ccsc2)s1	22400542	SVJBOVOWOZJHAD-UHFFFAOYSA-N	283.403	3.130	30	40	CGEB	
C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1	42622034	RAKBIQARDZJBKX-DYVFJYSZSA-N	276.339	3.076	30	40	CGEB	
N#C[C@H]1C(=O)NC(c2ccccc2)=C[C@@H]1c1ccccc1	358167	ZYDHIVUWAYWSKJ-HZPDHXFCSA-N	274.323	3.081	30	40	CGEB	
N#Cc1ccc(CN2CCc3sccc3C2)c(F)c1	19519625	ZMTGQNPQIIGLRV-UHFFFAOYSA-N	272.348	3.317	30	40	CGEB	
CC1=CC(=O)C=C(C)C1=NC(=O)c1ccc(Cl)cc1	3074175	RCGUXADAUKDBDZ-UHFFFAOYSA-N	273.719	3.397	30	40	CGEB	
N/C(=N\O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccn1	117571374	JANVESFDDHAWNL-UHFFFAOYSA-N	299.227	3.001	30	40	CGEB	
C[C@H](SCC(=O)NCCC#N)c1ccc(Cl)cc1	49462817	ZGQFYQDSPMLUAI-JTQLQIEISA-N	282.796	3.164	30	40	CGEB	
CCOc1cccc(/C=C/C(=O)c2cccnc2)c1OC	9460041	LFJGDIACHPWRSB-MDZDMXLPSA-N	283.327	3.385	30	40	CGEB	
C=CCn1c([C@H](CCC(C)C)C[C@H](C)O)n[nH]c1=S	4507327	WIXCHPJNAUNGIL-NWDGAFQWSA-N	283.441	3.417	30	40	CGEB	
CCC(C)(C)NC(=O)[C@@H](C)Sc1cccc(C#N)c1	96467357	WTEGZWZWKDWBQB-LLVKDONJSA-N	276.405	3.344	30	40	CGEB	
Cc1cccc(/N=C\c2cccc([N+](=O)[O-])c2O)c1	409091100	TZDGUHYTDOLOPP-DHDCSXOGSA-N	256.261	3.359	30	40	CGEB	
C/N=C1/S/C(=C/c2c(F)cccc2Cl)C(=O)N1C	408930111	SFICOPZWAFMLKW-KZZCYKBHSA-N	284.743	3.011	30	40	CGEB	
CC(C)(CNC(=O)CC#N)c1ccc(C(F)(F)F)cc1	191739810	XYJKEZUSCQHHNN-UHFFFAOYSA-N	284.281	3.013	30	40	CGEB	
COc1ccccc1/C=C/C=C/C(=O)c1cn(C)nc1C	96403233	CMVWNAUQLYQWAE-GZFKCFCKSA-N	282.343	3.189	30	40	CGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ccccc1F	36806314	VLCMLWPTXNOEFD-NHYWBVRUSA-N	294.395	3.361	30	40	CGEB	
C[C@H](c1ccncc1)N(C)Cc1ccc(C#N)cc1F	95977278	MGVCSQUTBDEOOY-GFCCVEGCSA-N	269.323	3.285	30	40	CGEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc3nc[nH]c3c2)c1	13233720	AXHXZUSQFRFQTG-OVCLIPMQSA-N	266.260	3.222	30	40	CGEB	
CC(C)(F)CN1CCC(B2OC(C)(C)C(C)(C)O2)CC1	306170308	JPBYXTBNWLYZHP-UHFFFAOYSA-N	285.212	3.293	30	40	CGEB	
CSc1nc(C)c(C(=O)CNc2ccccc2)cc1C#N	3201669	FPCZRKWFSYYOSL-UHFFFAOYSA-N	297.383	3.278	30	40	CGEB	
CC1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1	32533746	MCPHVMSDZCMLLN-UHFFFAOYSA-N	259.309	3.457	30	40	CGEB	
Cc1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1C	37329	BBNHRYWWOJLBSL-UHFFFAOYSA-N	294.354	3.387	30	40	CGEB	
CC/C(Cl)=N/OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	100157231	DAJABQXEJOLMQY-ZROIWOOFSA-N	289.650	3.245	30	40	CGEB	
C=C(C)CN(CC)C[C@@H](O)c1ccc(Cl)cc1	40050362	NIHNHQKQMBVIAK-CQSZACIVSA-N	253.773	3.271	30	40	CGEB	
O/N=C/c1cccn1-c1ncc(C(F)(F)F)cc1Cl	100468437	FOLSOLHOFQDVLS-UBKPWBPPSA-N	289.644	3.353	30	40	CGEB	
N#Cc1cc2c(cc1C#N)N1CCCC[C@H]1[C@@H]1CCCCN21	1427467	BIBNEWIOGPZHKR-HOTGVXAUSA-N	292.386	3.161	30	40	CGEB	
CCOC(=O)c1ccc2c(c1)N=C(c1ccccc1)/C2=N\O	4701228	CFMOCFBHCJTXPE-MNDPQUGUSA-N	294.310	3.176	30	40	CGEB	
O=C(O)C[n+]1c(/C=C\c2ccccc2)ccc2ccccc21	4895958	HSLRXCOMQGFKDL-BENRWUELSA-O	290.342	3.382	30	40	CGEB	
CC[C@H]1S/C(=N\c2cccc(Br)c2)NC1=O	6870755	IOLWEZWSJFUGRU-SECBINFHSA-N	299.193	3.078	30	40	CGEB	
CC(=O)Nc1ccc(/N=C\c2ccc(N(C)C)cc2)cc1	100202995	BREBFIPGSGIYOY-PDGQHHTCSA-N	281.359	3.462	30	40	CGEB	
C=CCN1CCC(C(=O)c2cc(F)ccc2F)CC1	61079094	CFAPYJAFZCJALY-UHFFFAOYSA-N	265.303	3.046	30	40	CGEB	
C=C(C)CN(CC)Cc1nc(Cc2ccccc2F)no1	12298352	RPHWGACDBRDJFQ-UHFFFAOYSA-N	289.354	3.198	30	40	CGEB	
C=CCNC(=O)c1ccc2c(c1)nc(Cl)n2C(C)C	222539857	UIFLAYUJYMXNLY-UHFFFAOYSA-N	277.755	3.186	30	40	CGEB	
C#Cc1cccc(NS(=O)(=O)/C=C/c2ccc(C)cc2)c1	55580027	HUMQFFRIBPAZCB-VAWYXSNFSA-N	297.379	3.389	30	40	CGEB	
N#CCCOCCC(F)(F)C(F)(F)C(F)(F)F	1565670918	NBUYHCHFIQKJEH-UHFFFAOYSA-N	267.144	3.140	30	40	CGEB	
Cc1ccccc1S(=O)(=O)/N=C(\O)[C@@H]1CCC[C@@H](C)C1	76756417	XDSFSCUTLUBOQW-DGCLKSJQSA-N	295.404	3.467	30	40	CGEB	
Cc1ccc([C@H]2CSCCN2CCCCC#N)o1	96441669	UZRFTWYAOMPRRG-CYBMUJFWSA-N	264.394	3.372	30	40	CGEB	
CN(C)c1ccc(/C=N/OC(=O)NC2CCCCC2)cc1	205595	GKYVNKSTINULOS-SFQUDFHCSA-N	289.379	3.145	30	40	CGEB	
CN1CCC/C1=N\c1cc(N(C)C)nc2ccccc12	18169748	DILXWWLSICRXIU-OBGWFSINSA-N	268.364	3.056	30	40	CGEB	
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCCC1	20387964	IQKPKZKBLUCSBG-UHFFFAOYSA-N	281.281	3.450	30	40	CGEB