smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1sc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)c(C#N)c1C	117776	JVHIQVVEPHKVAB-GHMZBOCLSA-N	320.801	3.259	30	50	DGEA	
C=CCOc1ccccc1CN(CC)C(=O)c1ccn(CC)n1	55386205	IDEMEUCXQDTIIL-UHFFFAOYSA-N	313.401	3.130	30	50	DGEA	
CC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)cc1	100432851	HJASJUBTOOYZRO-JZJYNLBNSA-N	320.352	3.080	30	50	DGEA	
C=C(C)COc1ccccc1CN(C)Cc1noc(CC)n1	55131336	HUENXDLSQJJQPF-UHFFFAOYSA-N	301.390	3.219	30	50	DGEA	
C#CCN1CCC(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)CC1	230097389	JBXSNUZRMWUHFQ-HLIPFELVSA-N	324.468	3.125	30	50	DGEA	
CC(C)(C)OC(=O)Nc1nc(C#N)c(Br)s1	39123760	OLBIHOOXHIFIHC-UHFFFAOYSA-N	304.169	3.124	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(C)n2nc(C)cc2n1	1506418201	OKUIBAUWZBZVOX-UKRRQHHQSA-N	310.401	3.081	30	50	DGEA	
C=CCc1ccc2c(c1OC)C(=O)c1c(OC)cccc1C2=O	5275075	CUOACMDJIPKRBT-UHFFFAOYSA-N	308.333	3.208	30	50	DGEA	
O=C(OCC#Cc1ccc(Cl)cc1)[C@H]1CCCc2c[nH]nc21	2325707891	PQRYUPAWYPPXIF-HNNXBMFYSA-N	314.772	3.078	30	50	DGEA	
C=CCN(CC=C)C(=S)Nc1ccc(C(=O)OCC)cc1	609731	RMZAOTIXGCFKCU-UHFFFAOYSA-N	304.415	3.234	30	50	DGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C	222138064	VHTNJUYMELHYPG-KBMXLJTQSA-N	318.442	3.208	30	50	DGEA	
Cc1cccc(N/C(S)=N/N=C/c2ccc3c(c2)OCO3)c1	8685051	WHXVLLXWJCZVGM-RQZCQDPDSA-N	313.382	3.456	30	50	DGEA	
C=CCc1ccccc1OCCn1c(CCO)nc2ccccc21	8786098	VAVNJSGWMGCBIM-UHFFFAOYSA-N	322.408	3.379	30	50	DGEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	38141478	PXUULQAPEKKVAH-UHFFFAOYSA-N	314.050	3.175	30	50	DGEA	in-vitro
C=CC[C@@]1(C(=O)O)CCCN(C(=O)CCc2ccc(F)cc2)C1	91468736	IXNMWGQULYSDPO-GOSISDBHSA-N	319.376	3.028	30	50	DGEA	
CCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@@H](C)O	111410697	ITQLLPIWYFCLTO-CALCHBBNSA-N	315.498	3.498	30	50	DGEA	
Sc1nnc(-c2cccnc2)n1/N=C/c1ccc(Cl)cc1	1295923	WVWYXGLLUKSNKM-CAOOACKPSA-N	315.789	3.164	30	50	DGEA	
N#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCC2	2779039	HCILBQVNRDKIJA-UHFFFAOYSA-N	322.340	3.342	30	50	DGEA	
C=CCOC(=O)c1sc(NC(=O)/C=C/c2ccco2)nc1C	2910429	WYKDLHKHTWFJFN-VOTSOKGWSA-N	318.354	3.039	30	50	DGEA	
N#CCSc1nc2ccccc2c(=O)n1Cc1ccccc1	2970161	JRMATJGURLOBDT-UHFFFAOYSA-N	307.378	3.060	30	50	DGEA	
COc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1OC	3896808	DZXGKMRSRZPWLV-MHWRWJLKSA-N	301.302	3.058	30	50	DGEA	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2O)c(OC)c1	4252624	FICGIPLFVHBWRP-CMDGGOBGSA-N	314.337	3.314	30	50	DGEA	
O=C(C#Cc1ccccc1)N[C@@H]1CCCN(C2CCCCCC2)C1	12703044	ZDHJDQOEQNKTAR-LJQANCHMSA-N	324.468	3.342	30	50	DGEA	
C=CCNC(=O)CCN1Cc2ccccc2O[C@@H](CCCC)C1	14889156	GRGPARSGEAZDLL-KRWDZBQOSA-N	316.445	3.132	30	50	DGEA	
COc1ccccc1C(=O)[C@H]1CCCN(c2cc(C#N)ccn2)C1	71524378	KTKNDVBTGXKHKJ-HNNXBMFYSA-N	321.380	3.061	30	50	DGEA	
N#Cc1ccccc1CN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1	225521170	RZCKYPHUZDLKRM-CRAIPNDOSA-N	314.335	3.144	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1C[C@H](C)O[C@H](c2ccsc2)C1	253420726	LFHMJGDQAHKKEE-DRPJVOAASA-N	321.442	3.018	30	50	DGEA	
CC(C)Cc1nc(C#N)c(N/N=C/c2cc3cnccc3o2)o1	1875266670	XDXQNFUTBAHZMZ-DJKKODMXSA-N	309.329	3.332	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)[C@@H](C)[C@H](C)O3)N=N1	2325891503	LHDJTMJAATYONN-STQMWFEESA-N	311.385	3.266	30	50	DGEA	
COc1ccc(/C(O)=N\OC(=O)/C=C/c2cccs2)cc1	6657966	YNOQJWIFEPSDHJ-CMDGGOBGSA-N	303.339	3.233	30	50	DGEA	
CC(=O)N=C(Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1	18145841	TUEIDDDBQZJCSU-UHFFFAOYSA-N	317.780	3.173	30	50	DGEA	
CC1(C)OB(c2ccc(F)c(OC(F)(F)F)c2)OC1(C)C	222914713	TVLVJEMZBKCRRE-UHFFFAOYSA-N	306.064	3.024	30	50	DGEA	
COc1ccc(C(=O)C2CCN([C@H]3CC[C@@H](C#N)C3)CC2)cc1	225846227	LNNLSNUONWFIIR-PBHICJAKSA-N	312.413	3.282	30	50	DGEA	
Cc1cc(C)c(C#N)c(N(C)Cc2ccc3nsnc3c2)n1	1506416740	GBYOEWCQNSEKFK-UHFFFAOYSA-N	309.398	3.211	30	50	DGEA	
CCc1c(C)nc(SCC(=O)N(CC)CC)c(C#N)c1C	614437	AMJXMTDTWPOLSW-UHFFFAOYSA-N	305.447	3.093	30	50	DGEA	
CO[C@@]1(C)C[C@H](/N=C(/N)Nc2ccc3c(c2)CCC3)C1(C)C	304807027	SSHVVHBRSFECSR-YJBOKZPZSA-N	301.434	3.106	30	50	DGEA	
CO[C@@]1(C)C[C@@H](/N=C(/N)Nc2ccc3c(c2)CCC3)C1(C)C	304807026	SSHVVHBRSFECSR-QAPCUYQASA-N	301.434	3.106	30	50	DGEA	
C=CCC(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C	12710534	QSOLGFQTOVVMPR-AWEZNQCLSA-N	316.449	3.309	30	50	DGEA	
C=CCN1C(=O)/C(=N\N=C\c2ccc(OC)cc2)c2ccccc21	15776918	RFYCKNWZNHGGGQ-CQUPWJNVSA-N	319.364	3.051	30	50	DGEA	
C=C[C@](C)(C[C@@H]1C[C@H]2CC[C@H]1C2)OC(=O)CCN1CCCC1=O	225409806	IUMLVNOKWAQRPJ-IUVQAAGXSA-N	319.445	3.313	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)N1CCC[C@@H](Nc2ccccc2)C1	253432642	MDJZFTHYMFTYMY-OAHLLOKOSA-N	309.369	3.176	30	50	DGEA	
Cc1ccc(Br)c(C(=O)N[C@]2(C#N)CC2(C)C)c1	291433841	MAFIOKFPKZWYLM-AWEZNQCLSA-N	307.191	3.180	30	50	DGEA	
C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)c(C)c1	14092664	ZRGCAAYDFSGGNZ-SAPNQHFASA-N	302.399	3.006	30	50	DGEA	
CC1(C)OB(c2cccc([C@H](O)c3ccccc3)c2)OC1(C)C	169974889	SPSDOGOXXYFZLF-QGZVFWFLSA-N	310.202	3.068	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC[C@H](CC(F)(F)F)C2)N=N1	952881730	PPNDZAPGJPZZBE-LLVKDONJSA-N	301.312	3.143	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCN(c3ccccc3)C[C@H]2C)N=N1	952881438	LURVYIGOUPHHPB-MRXNPFEDSA-N	324.428	3.079	30	50	DGEA	
COCC[C@@H](Nc1cc(C#N)ncn1)c1ccc(Cl)cc1	2325746992	MVBMXVWQSHPYKS-CQSZACIVSA-N	302.765	3.191	30	50	DGEA	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1	5539462	PBRDDISAEJJRRH-SAPNQHFASA-N	302.399	3.006	30	50	DGEA	
O=C1COc2ccc(/C=C3\CCOc4ccccc4C3=O)cc2N1	195301807	NKCQYIUQCJCQLB-UKTHLTGXSA-N	321.332	3.066	30	50	DGEA	
C=CCOc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1	2855591	ZDWFJGMHBLFIOQ-AWEZNQCLSA-N	324.380	3.067	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)c(F)c1	281216188	KAUUKZOGGIOLET-CGTJXYLNSA-N	302.393	3.213	30	50	DGEA	
CCc1ccc(B2OC(C)(C)C(C)(C)O2)n1C(=O)OC(C)(C)C	170015861	TVCBDACOAZHLSG-UHFFFAOYSA-N	321.226	3.133	30	50	DGEA	
O=[N+]([O-])c1cccc(/C=N/N=C(\S)Nc2ccccc2)c1	17949223	LUNHSXYBMVDRNL-XNTDXEJSSA-N	300.343	3.327	30	50	DGEA	
CCCC[C@H]1O[C@@]23CCCC[C@@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N	169295653	LKSXXTHOGBYUMN-UTJXIGIESA-N	312.373	3.013	30	50	DGEA	
COc1ccc([C@@H]2C[C@H]2C(=O)[C@H](C#N)C(=O)c2ccoc2C)cc1	242048142	VTFQNYBOXXEANJ-GVDBMIGSSA-N	323.348	3.292	30	50	DGEA	
CCOC(=O)CSc1nc(CC)c2c(c1C#N)CCCC2	5333629	VOVINWJWVIWADL-UHFFFAOYSA-N	304.415	3.050	30	50	DGEA	
N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1	5042398	PGZIHDYRFLOPGR-UHFFFAOYSA-N	309.152	3.471	30	50	DGEA	
N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1	5904069	ILRCNAQGGFOBCO-ATPAHOSSSA-N	300.745	3.305	30	50	DGEA	
CC(C)(C)OC(=O)NC1CC(=CB2OC(C)(C)C(C)(C)O2)C1	1857779167	XIUXTFLRUUKHOR-UHFFFAOYSA-N	309.215	3.231	30	50	DGEA	
Cc1ccccc1-c1nnc(C)n1-c1ccc(OC[C@H]2CO2)cc1	1857780878	XRXRCHUHKCFDPO-KRWDZBQOSA-N	321.380	3.329	30	50	DGEA	
N#Cc1c(NCC2(c3ccccc3F)CCCC2)cc[nH]c1=N	2325861305	MBHIGOGEKKOCHI-UHFFFAOYSA-N	310.376	3.429	30	50	DGEA	
CC1(C)C[C@H](/N=C(/O)[C@@H]2CCO[C@H](c3ccccc3)O2)CCO1	328592827	FNSMEFFMUDUBSS-VYDXJSESSA-N	319.401	3.405	30	50	DGEA	
N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@@H](c2nc[nH]n2)C1	371271868	WXIMOIWUDMZWAT-SNVBAGLBSA-N	321.306	3.079	30	50	DGEA	
COc1cccc([C@H]2C[C@@H](O)CN2c2cccc(F)c2C#N)c1	283517323	MVPQYGHHMWBORL-FZKQIMNGSA-N	312.344	3.018	30	50	DGEA	
Cc1nn(-c2ccccn2)c(C)c1CN1CCC[C@](C)(C#N)C1	619845265	IATNHAQASNAZBL-GOSISDBHSA-N	309.417	3.010	30	50	DGEA	
C#CCn1cc(CNC(=O)c2oc3c(C)ccc(C)c3c2C)cn1	408515024	JXWVIYRBBHJWLI-UHFFFAOYSA-N	321.380	3.118	30	50	DGEA	
CCOC(=O)COc1ccc(/C(C)=N/O)c(Cl)c1Cl	5592166	SHOMMDZWIQZLBJ-VIZOYTHASA-N	306.145	3.134	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(C2CCCCC2)[C@@H]1c1ccc(F)cc1	6671899	NJDKFOKMCRBASE-MRXNPFEDSA-N	317.360	3.443	30	50	DGEA	
Cc1noc([C@H](/N=C(/O)c2cscc2C)C2CCOCC2)n1	328613451	SAJKZMXSMGTRSB-CYBMUJFWSA-N	321.402	3.220	30	50	DGEA	
CCOC(=O)C1=C(c2ccc(F)cc2)C(=O)c2ccccc2C1=O	290970	UDXUBDYMEZRJNA-UHFFFAOYSA-N	324.307	3.222	30	50	DGEA	
N#Cc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1	6784767	IFAACVSLGKACTE-UHFFFAOYSA-N	303.350	3.391	30	50	DGEA	
C=CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21	20807322	ZFQQOUGYUGBVPJ-UHFFFAOYSA-N	323.396	3.196	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	253498855	ACNBXXRHGDEKMY-MZNAPKCPSA-N	312.453	3.450	30	50	DGEA	biogenic
COc1ccc2c(C(=O)N3CCC[C@](C)(C#N)C3)cc(C)nc2c1	670469286	XSWADJBFUBCCEZ-LJQANCHMSA-N	323.396	3.318	30	50	DGEA	
C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1Cl	18219417	UXSFKLIWUUANID-BJOHPYRUSA-N	314.776	3.200	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)N=c1cc[nH]cc1C	328617217	CMICYJNOSHYYGG-LBPRGKRZSA-N	316.430	3.023	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2nccc3ccccc23)N=N1	2325891914	DNFWVBFKJVITBB-UHFFFAOYSA-N	306.369	3.207	30	50	DGEA	
COc1cc(/C=N/n2cnnc2)ccc1O[C@@H](C)c1ccccc1	443809	QMULWFYVCYUVBG-FVUPAENESA-N	322.368	3.309	30	50	DGEA	
C=CCc1cc(OC)ccc1OCCOCCN[C@@H](C)CC	2822335	CKPMLXUKTSZWTF-HNNXBMFYSA-N	307.434	3.207	30	50	DGEA	
CCc1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N	5238881	OTJCMUOUHXESHT-UHFFFAOYSA-N	305.790	3.150	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N[C@@H](CC)c2cnn(C)c2)cc1	55153513	USGRBGRZDWXEDU-KRWDZBQOSA-N	313.401	3.256	30	50	DGEA	
C=CCn1cc(CNCc2sc(CCC)nc2C)c(C)n1	55244810	VGRWHARQRYLHRP-UHFFFAOYSA-N	304.463	3.385	30	50	DGEA	
C=CCNc1ccccc1C(=O)N1CCCN(CC(C)C)CC1	55325114	LUOJDKOMUUERSF-UHFFFAOYSA-N	315.461	3.088	30	50	DGEA	
C#CCN(CC=C)C(=O)c1cccc(NCc2cccnc2)c1C	55393335	FJDPZTCCOMNFES-UHFFFAOYSA-N	319.408	3.264	30	50	DGEA	
CC1(C)OB(c2cc(F)ccc2CNC2CCCC2)OC1(C)C	169936541	HYTRIBUOMWRGCY-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	in-vitro
N#C[C@H](NC(=O)[C@H]1CCN(C2CCCCC2)C1)C1CCCCC1	177060679	MHAOGUJMSMPEPS-WMZOPIPTSA-N	317.477	3.230	30	50	DGEA	
CN(Cc1cccnc1)C[C@H]1CCN(c2cccc(F)c2C#N)C1	190450892	JTICCNFLDVEGPM-MRXNPFEDSA-N	324.403	3.051	30	50	DGEA	
CN(CC#Cc1ccccc1Cl)C[C@@H](O)Cc1ccccc1	433054700	UCKTWMPDHFELPG-SFHVURJKSA-N	313.828	3.227	30	50	DGEA	
Cc1nccc(NC(=O)N2CCC(c3ccc(C#N)cc3)CC2)n1	930838244	PORZQBKYJJPIFA-UHFFFAOYSA-N	321.384	3.068	30	50	DGEA	
CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1	77327	SKJJFXPZPKUGCG-UHFFFAOYSA-N	306.321	3.020	30	50	DGEA	
O[C@@H](C#CC(O)(c1ccccc1)c1ccccc1)c1ccco1	255853	AKIHPGPMNNBBBU-SFHVURJKSA-N	304.345	3.253	30	50	DGEA	
Cc1cccc2c1NC(=O)/C2=N\Nc1cccc2cccnc12	4714473	FGDVMGHTNDOROF-UHFFFAOYSA-N	302.337	3.312	30	50	DGEA	
COc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@H]4[C@H]23)cc1	254791195	QZRAZJPLWWPGSQ-FSMNHLHTSA-N	315.369	3.056	30	50	DGEA	
COC(=O)[C@H](C)c1cccc(N=C(O)[C@H]2CCCCC(O)=N2)c1	328600577	YTKURHGTGWNSKQ-BXUZGUMPSA-N	318.373	3.450	30	50	DGEA	
N#CC1(NC(=O)c2cccc(CN3CCCCC3)c2)CCCC1	333195411	WCRIEDWFQRCACS-UHFFFAOYSA-N	311.429	3.239	30	50	DGEA	
CCCc1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N	85678	HQHSDAMMCOJLGE-UHFFFAOYSA-N	321.428	3.285	30	50	DGEA	
C=CC[C@]1(CO)CCCN(c2nc(C)nc3ccsc23)C1	91769744	AFTCYUATJLOJFU-INIZCTEOSA-N	303.431	3.155	30	50	DGEA	
CCCCCCCCCCCC(=O)N[C@H]1CCS(=O)(=O)C1	17376522	VFHGSLPGSXJDJS-HNNXBMFYSA-N	317.495	3.211	30	50	DGEA	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccco1	4943678	XIEVCFMFTKBHOS-UHFFFAOYSA-N	323.352	3.466	30	50	DGEA	
O=C1N/C(=N\N=C\c2ccccc2)S/C1=C/c1ccccc1	5946189	GCVQWTGOBQQFAL-KFGDLTOCSA-N	307.378	3.281	30	50	DGEA	
COc1ccc([C@@H]2CCCN2c2nc(C)cc(C#N)n2)c(OC)c1	280992857	OUHVZXLFKQZFLS-INIZCTEOSA-N	324.384	3.015	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@H](O)C[C@H]1c1ccc(F)cc1	339704386	IQTXGLPGTDZHTL-WBVHZDCISA-N	300.308	3.149	30	50	DGEA	
C/C(=N/OC(=O)c1ccc(Br)cc1)c1ccccn1	4724454	MCKJRILDSVIIPC-YVLHZVERSA-N	319.158	3.425	30	50	DGEA	
Cc1ccc(Nc2nccnc2C#N)cc1OCC1CCOCC1	253420056	UFNHDWRLLCLVLO-UHFFFAOYSA-N	324.384	3.206	30	50	DGEA	
Cc1nc(O)c(/C(O)=N/[C@H](c2cccs2)C2CC2)nc1C	329105066	OGJUUDHYXLFWCX-LBPRGKRZSA-N	303.387	3.316	30	50	DGEA	
C[C@@H](/N=C(/O)N[C@@H]1CCO[C@@H]1C)c1ccc2c(c1)CCCC2	330191772	XIGMLHUDUUDYCF-PBFPGSCMSA-N	302.418	3.307	30	50	DGEA	
CCOC(OCC)c1ccc(/C=C/C(=O)/C=C\N(C)C)cc1	29763341	CGNJMBCKJZFOCQ-KQVVTMDQSA-N	303.402	3.416	30	50	DGEA	
C=C1C[C@@H]2CC[C@H](C1)N2[C@H](C(=O)O)c1cc(OC)cc(OC)c1	659801249	CHAWTKHPXQMKJL-VBQJREDUSA-N	317.385	3.013	30	50	DGEA	
OC(=Nc1ccc(Cl)cn1)N1CCC[C@@H](OCC2CC2)C1	330258675	MRVPYEVFFWOGCJ-CYBMUJFWSA-N	309.797	3.172	30	50	DGEA	
COc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1	2361812	ABHZRNMWCQKNCH-UHFFFAOYSA-N	323.377	3.010	30	50	DGEA	
CCCCN(Cc1ccco1)Cc1cc(C#CCO)cs1	55060609	FCEQPGHHHOXBGF-UHFFFAOYSA-N	303.427	3.487	30	50	DGEA	
C=C(C)[C@@H](NC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2)c1ccc(F)c(F)c1	248562489	OBILFSXQMBRRBT-RAEVTNRLSA-N	322.355	3.201	30	50	DGEA	
C=C/C(O)=N/CCCN(Cc1cccnc1)C(=O)OC(C)(C)C	328599260	RAGPRVBQBCPZAE-UHFFFAOYSA-N	319.405	3.351	30	50	DGEA	
OC(=Nc1cnc2c(c1)CCCC2)N[C@H]1COc2ccccc21	329473054	SMVBUFNNLPAWQU-INIZCTEOSA-N	309.369	3.229	30	50	DGEA	
CCCCO[C@H]1C[C@@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C	253405526	NRTBKZTZIRZBFJ-CVEARBPZSA-N	315.417	3.009	30	50	DGEA	
C=CCOc1cccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)c1	1704298027	BXDSDRVZHCOZPM-MOPGFXCFSA-N	301.430	3.378	30	50	DGEA	
COc1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1	13556157	PNEJUAWZCCLRSJ-UHFFFAOYSA-N	316.382	3.322	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)SC1=S	1449249	UPCDDABCHUSQGC-MDWZMJQESA-N	321.423	3.091	30	50	DGEA	
O=C1C[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	4435974	CAQBVLNLZOVRIG-LLVKDONJSA-N	320.186	3.060	30	50	DGEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1	2770837	WZWUBXSCFCOEJZ-STQMWFEESA-N	322.290	3.424	30	50	DGEA	
COc1ccc(-c2ccc([C@@]3(C)O[C@H](O)C=CC3=O)cc2)cc1	71769392	QNSSZNZJZLBGEX-RBUKOAKNSA-N	310.349	3.051	30	50	DGEA	
C/C(Nc1cc(Cl)ccc1Cl)=C1/C(=O)O[C@H](C)C1=O	604418728	RDPMIHQTOFLCFS-KLDHPSGWSA-N	300.141	3.194	30	50	DGEA	
C#CCOc1cccc(Oc2ncncc2Br)c1	408513194	TVHRQBUWXGFYSW-UHFFFAOYSA-N	305.131	3.043	30	50	DGEA	
C=CC[C@@H](C(=O)Nc1ccc2c(c1)OCC(=O)N2)c1ccccc1	186979781	IAKJKQDWHCLMNS-OAHLLOKOSA-N	322.364	3.316	30	50	DGEA	
CC(=O)Oc1ccc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)cc1	4099900	LOJPXZIWUJIYDA-LFYBBSHMSA-N	324.332	3.433	30	50	DGEA	
N#C[C@@H]1CCC[C@H](Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)C1	249045148	VUWYCGWMGNQLEK-XOKHGSTOSA-N	313.401	3.298	30	50	DGEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCO	4674609	QSYBZUXLAJNHOQ-UHFFFAOYSA-N	308.385	3.024	30	50	DGEA	
N#Cc1cccc(C(=O)NCC2=CCN([C@H]3C=CCCC3)CC2)c1	71278513	GFMDGJDOGOCTCW-IBGZPJMESA-N	321.424	3.029	30	50	DGEA	
CN1/C(=C\C(=O)c2cccnc2)Sc2cc3c(cc21)OCO3	100299040	BMDWWVUTYIIADO-OMCISZLKSA-N	312.350	3.077	30	50	DGEA	
N#Cc1cc(NS(=O)(=O)C2CC2)ccc1Oc1ccccc1	187812710	HODMDVMKIJTCCL-UHFFFAOYSA-N	314.366	3.255	30	50	DGEA	
CC1(C)OB(c2cnn(CCC3CCCCC3)c2)OC1(C)C	223833216	BEGFETUEIRKHTK-UHFFFAOYSA-N	304.243	3.153	30	50	DGEA	
CCn1ccnc1[C@H](NCc1cccc(C#N)c1)C1CCOCC1	284778162	QEQXUVNSNFGFIV-GOSISDBHSA-N	324.428	3.032	30	50	DGEA	
N#Cc1cccnc1N1CCC([C@H](O)c2ccc(F)cc2)CC1	301195564	JSDIQEOHUHQAPI-QGZVFWFLSA-N	311.360	3.042	30	50	DGEA	
CC(=O)N1CC[C@@H](C/N=C(/O)c2csc3ccccc23)C1	328591774	HRTAFQARMJQKJG-LBPRGKRZSA-N	302.399	3.074	30	50	DGEA	
C=CCN1C[C@H]2CN(CC3CC3)C[C@]2(CCc2ccccc2)C1	1772819608	PVTGWJYULPQBHG-SFTDATJTSA-N	310.485	3.449	30	50	DGEA	
CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C(Cl)=C(C)C1=O	65402	YVXTYMZZUZVHAO-GHRIWEEISA-N	323.801	3.167	30	50	DGEA	
CN(Cc1nc2c(s1)CCCC2)C(=O)c1ccccc1C#N	218567774	XAVLPRYWSQBFFH-UHFFFAOYSA-N	311.410	3.166	30	50	DGEA	
COCc1ccc([C@H]2CCCN2C(=O)c2cc(C#N)oc2C)o1	253432430	KIEXMYHSYGDPPL-OAHLLOKOSA-N	314.341	3.176	30	50	DGEA	
O=C(/C=C/c1cn(C2CCC2)nn1)C(F)(F)c1ccccc1	864096696	BHUSCCKFDFQXJU-MDZDMXLPSA-N	303.312	3.377	30	50	DGEA	
N#Cc1nccnc1NCC[C@H]1CCCCN1Cc1ccccc1	1506419710	VNQCBXNPPGTEDK-QGZVFWFLSA-N	321.428	3.205	30	50	DGEA	
CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCCC#N	1615588375	FEBJYLMPHBAYQV-GJZGRUSLSA-N	309.454	3.161	30	50	DGEA	
Cc1nc(Cn2ccnc2-c2ccc(C#CCCO)cc2)cs1	71552068	WKTGNOYOZMMUHI-UHFFFAOYSA-N	323.421	3.097	30	50	DGEA	
Cc1nn(-c2ccccn2)c(C)c1CN1CCC(C)(C#N)CC1	338936840	PZDNQMNQRGQFOW-UHFFFAOYSA-N	309.417	3.010	30	50	DGEA	
N#Cc1cnc2ccc(I)cc2c1Cl	20478066	XNFXSSJHMYBWJY-UHFFFAOYSA-N	314.513	3.364	30	50	DGEA	
C=CCN1CCN(Cc2ccc(-c3ccco3)cc2)CCC1=O	299774584	HKPCICZIFSBMMI-UHFFFAOYSA-N	310.397	3.167	30	50	DGEA	
C=C[C@](C)(CC)C(=O)N1CCC[C@H](c2noc(C3CC3)n2)C1	276046915	XIHTZJAUVFQAGJ-SUMWQHHRSA-N	303.406	3.255	30	50	DGEA	
O=[N+]([O-])c1cc(/C=N/N=C(\S)Nc2ccccc2)ccc1O	1969543	SNSHLQDBSPWTLH-OQLLNIDSSA-N	316.342	3.032	30	50	DGEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1	2770839	WZWUBXSCFCOEJZ-QWHCGFSZSA-N	322.290	3.424	30	50	DGEA	
COc1c2ccoc2c(OC[C@@H]2OC2(C)C)c2oc(=O)ccc12	13380840	ORBITTMJKIGFNH-NSHDSACASA-N	316.309	3.104	30	50	DGEA	biogenic,in-vitro
C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2	4438553	SYEWCLXTCNVFEC-UHFFFAOYSA-N	324.471	3.276	30	50	DGEA	
CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2	4810697	LBYNNMSYCZQRJA-UHFFFAOYSA-N	321.471	3.358	30	50	DGEA	
O=C(/C=C/c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1	5129596	QEXKKEBOKKNSMO-XCVCLJGOSA-N	309.365	3.125	30	50	DGEA	
CCn1cc(CN(CC(C)C)C(=O)c2ccccc2C#N)cn1	219066844	ZEWKZWSWTBFMFF-UHFFFAOYSA-N	310.401	3.073	30	50	DGEA	
C[C@@H](CC#CCN1CCCC[C@H]1c1cccnc1)OCCC#N	245238621	WUQNJBRYTZCEJM-HKUYNNGSSA-N	311.429	3.321	30	50	DGEA	biogenic
C#CCCC1(CCC(=O)N[C@H]2CCc3c(OC)cccc32)N=N1	952880147	DBDMDTCORPYYDK-HNNXBMFYSA-N	311.385	3.154	30	50	DGEA	
CC1(C)OB(c2cc(Cl)ccc2Br)OC1(C)C	169983299	MOVWTDRJBPRBFC-UHFFFAOYSA-N	317.419	3.402	30	50	DGEA	in-vitro
Cc1ccc(C(=O)/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1	5217257	JGZCLVWJJYEGDF-KPKJPENVSA-N	316.378	3.230	30	50	DGEA	
C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	5605525	KTPSNMDFLHRCRK-XDJHFCHBSA-N	324.384	3.141	30	50	DGEA	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)C(C)(C)C	405033804	QBIZWYOCMIYHAV-UHFFFAOYSA-N	317.238	3.279	30	50	DGEA	
CCOC(=O)[C@@H](C#N)[C@@]1(c2ccccc2)CCOC(C)(C)C1	206884	FDKXEKYTWINJRU-QAPCUYQASA-N	301.386	3.216	30	50	DGEA	
C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1	2946623	YIZZIRBBAIHPHV-GHRIWEEISA-N	308.337	3.438	30	50	DGEA	
FC(F)(F)c1ccc(N/N=C/c2ccc3c(c2)OCO3)nc1	4181522	YMRGYNZVSPYVMA-KPSZGOFPSA-N	309.247	3.275	30	50	DGEA	
Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N	10007790	FMSMMFCCCIAXQZ-UHFFFAOYSA-N	301.346	3.132	30	50	DGEA	
C[C@H](/N=C(/S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1	13497030	GPRXKYFTGZBXPA-JTQLQIEISA-N	302.359	3.449	30	50	DGEA	
CC(C)(C)OC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1	169743565	LVHGGVGVAUJQBB-UHFFFAOYSA-N	319.210	3.333	30	50	DGEA	in-vitro
CC1(C)OB(c2cc(CN3CCCC3)ccc2Cl)OC1(C)C	169936764	XYDVYFKEKQXAMP-UHFFFAOYSA-N	321.657	3.235	30	50	DGEA	
O=C(C#Cc1ccccc1)N[C@H](c1ccccc1)c1nccs1	176227675	ZBCCDOLTBNVLPV-GOSISDBHSA-N	318.401	3.400	30	50	DGEA	
Cc1ccnc(N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)c1	328631404	QVNXNCXRLSEYSP-NVXWUHKLSA-N	311.385	3.494	30	50	DGEA	
N#CCc1cccc(NC(=O)NC[C@@H]2Cc3ccccc3CO2)c1	599792856	CGNUNKUNLDINNW-SFHVURJKSA-N	321.380	3.016	30	50	DGEA	
CN1Cc2cc(-c3nc4c(cc3C#N)CCCC4)ccc2C1=O	1875243572	NEPFYHROCWGMTG-UHFFFAOYSA-N	303.365	3.085	30	50	DGEA	
CCCCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	3154566	VXPCIZZIKFRVRQ-UHFFFAOYSA-N	314.407	3.234	30	50	DGEA	
CCN1C[C@H](C)N(C/C(O)=N/Cc2ccc(Cl)cc2)[C@@H](C)C1	328593633	QVWQHUDFASOVDJ-KBPBESRZSA-N	323.868	3.211	30	50	DGEA	
CN=[S@](C)(=O)c1cccc(N=C(O)[C@H]2CCCCC(O)=N2)c1	328598342	LOIMBJFSIYYROM-MCMMXHMISA-N	323.418	3.260	30	50	DGEA	
COc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1	15923816	DKGGXSRZRBVNOU-OQLLNIDSSA-N	316.411	3.186	30	50	DGEA	
C[C@H]1CN(C(=O)OC(C)(C)C)CC=C1B1OC(C)(C)C(C)(C)O1	204483430	QJCSWGSRGIUZJP-LBPRGKRZSA-N	323.242	3.431	30	50	DGEA	
Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	4903155	PEWTWWYSJNFHLE-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
CCCCO[C@@H]1C[C@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C	253405533	NRTBKZTZIRZBFJ-JKSUJKDBSA-N	315.417	3.009	30	50	DGEA	
COc1ccccc1C(=O)[C@@H]1CCCN(c2cc(C#N)ccn2)C1	71524376	KTKNDVBTGXKHKJ-OAHLLOKOSA-N	321.380	3.061	30	50	DGEA	
Cc1cc(C#N)nc(N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n1	286235463	UKNSEMCEAINZPS-GFCCVEGCSA-N	321.384	3.178	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(Cl)cc2OC)C1	91756825	HPAPZMKQEJXXOB-QGZVFWFLSA-N	323.820	3.139	30	50	DGEA	
Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1Cl	548190	WSAACYQCLKBKNO-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
Cc1ccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)cc1	5683882	NGYYXSNFDLOLTC-UHFFFAOYSA-N	307.348	3.367	30	50	DGEA	
COc1ccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc1	449372	XRBNHHLNUQYUCS-VAWYXSNFSA-N	310.353	3.462	30	50	DGEA	
Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1	71070	HGIZFFRAMZIBOQ-UHFFFAOYSA-N	310.401	3.420	30	50	DGEA	
O=C(CO/N=C/c1cccc(F)c1)Nc1ccccc1Cl	2897295	OAMJSVISYCARTQ-GIJQJNRQSA-N	306.724	3.468	30	50	DGEA	
CCOCCOc1ccccc1C(=O)Nc1ccccc1C#N	9824838	VYNRGKUQQDUINS-UHFFFAOYSA-N	310.353	3.226	30	50	DGEA	
C=CCOc1cccc(NC(=O)NC2(COC)CCCC2)c1	96130815	FRHJBQSXXVFJIA-UHFFFAOYSA-N	304.390	3.332	30	50	DGEA	
N#Cc1c(N)nc(S)c(C#N)c1-c1ccc(OCC2CC2)cc1	139619777	SXQOQGYEFCSNJS-UHFFFAOYSA-N	322.393	3.152	30	50	DGEA	
N#Cc1ccc(SCC(=O)Nc2ccc3c[nH]nc3c2)cc1	171275103	KFTINATZSUHLTI-UHFFFAOYSA-N	308.366	3.165	30	50	DGEA	
CCCc1occc1C(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N	253430245	IMYFLPHDCPLAGY-SJLPKXTDSA-N	316.401	3.300	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/C/C=C/c2ccccc2)cn1	328617428	CTBYTDXRKQFKLU-QBUOGWAXSA-N	311.385	3.168	30	50	DGEA	
CC[C@@H](COC)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1	426438662	LRXMVFVWHKAYSD-SFHVURJKSA-N	308.381	3.380	30	50	DGEA	
Cc1noc2ncc(CN[C@H]3CCc4cc(C#N)ccc43)cc12	894589488	USJJKQHZJKFUPU-KRWDZBQOSA-N	304.353	3.180	30	50	DGEA	
CC1(C)CC[C@H](CNC(=O)[C@]2(C#N)CC3CCC2CC3)OC1	914303044	PFCCBRUELYBARJ-HNFMNYKYSA-N	304.434	3.028	30	50	DGEA	
C=CCN1C[C@@H]2CN(CC3CC3)C[C@@]2(CCc2ccccc2)C1	1772819605	PVTGWJYULPQBHG-NHCUHLMSSA-N	310.485	3.449	30	50	DGEA	
N#Cc1cccc(/C=C/C(=O)N2CC[C@H](Nc3ccccc3)C2)c1	109124019	CBHKNMGQWZIJFR-YXBWYFRISA-N	317.392	3.284	30	50	DGEA	
C=CCn1cc(CNCC2(COc3ccccc3)CC2)c(C)n1	55132421	MXQNEPPPSMDJQP-UHFFFAOYSA-N	311.429	3.326	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CC[C@H](C)[C@H](n2ccnc2)C1	328588676	VEIQGNHPUYCMJI-SWLSCSKDSA-N	318.446	3.250	30	50	DGEA	
Oc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1	16677852	YACYJKJSBXTNMF-UYRXBGFRSA-N	315.804	3.202	30	50	DGEA	
CCCCC(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1	169746541	WWSWIZAGPCBCIK-UHFFFAOYSA-N	306.186	3.498	30	50	DGEA	
C/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1ccccc1	4595599	HZUXFOVZOMYNRP-KGENOOAVSA-N	320.400	3.424	30	50	DGEA	
CCOC(=O)[C@H](CC)/C(O)=N/C1(c2cccc(C#N)c2)CC1	328597103	DMRRGAAZBKQQDG-CQSZACIVSA-N	300.358	3.093	30	50	DGEA	
CCC(=O)O/N=C1/C(=O)c2ccccc2-c2oc(C(C)C)nc21	257540317	BEHLURNPSZTLGM-CPNJWEJPSA-N	312.325	3.319	30	50	DGEA	
C=CCn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21	201079	LUVVKYYIUDWUSS-UHFFFAOYSA-N	323.371	3.334	30	50	DGEA	
C(#Cc1ccc(C#CCN2CCCCC2)cc1)CN1CCCCC1	1005084	GLSXZQDZYLDRDI-UHFFFAOYSA-N	320.480	3.361	30	50	DGEA	
N#Cc1ccc2c(c1)N(C(=O)c1ccnc(OC3CCC3)c1)CC2	225525655	HIUHAISCOYWHNZ-UHFFFAOYSA-N	319.364	3.087	30	50	DGEA	
CCc1ccc2occ(C(=O)N3CC[C@@H](C/N=C(/C)O)C3)c2c1	328593516	DCQKVBSEVAQGID-AWEZNQCLSA-N	314.385	3.434	30	50	DGEA	
Cc1ccc2ncccc2c1-c1c(C#N)c(N)nc2c1COCC2	71746509	RRDFKIZFKJQLRN-UHFFFAOYSA-N	316.364	3.132	30	50	DGEA	
N#Cc1ccc(CNC(=O)NCCc2cccs2)cc1Cl	253398032	JXHWFXCWGGJEJU-UHFFFAOYSA-N	319.817	3.315	30	50	DGEA	
CC(C)(Cc1ccc(F)cc1)NC(=O)N1CCC[C@@H](C#N)C1	534673795	BGVVFNDDAOZGFN-AWEZNQCLSA-N	303.381	3.092	30	50	DGEA	
C=CCN(Cc1cccc(OCC)c1)C(=O)Cc1ccccn1	55109015	QPUYDSAJYHWNLY-UHFFFAOYSA-N	310.397	3.238	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C=C(c4ccccc4)[C@H]23)C1(C#N)C#N	104283035	LCBHZFLCUUWZEX-XSLAGTTESA-N	308.344	3.199	30	50	DGEA	
N#C[C@@H](C(=O)Nc1ccccn1)c1nc2cc(F)ccc2s1	609627448	YQHRXCRAHFIIPE-JTQLQIEISA-N	312.329	3.076	30	50	DGEA	
N#CCC[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@H]%11[C@H]9[C@H]([C@H]85)[C@H]4[C@H]%111)[C@H]2[C@H]([C@@H]63)[C@H]7%10	257355329	AHGBASBHMMGEBG-KRGIEJRUSA-N	313.444	3.134	30	50	DGEA	
C=CCn1c(=O)c(CNCc2cccnc2)cc2cc(C)ccc21	299761664	YVBXWVMRFVDBJE-UHFFFAOYSA-N	319.408	3.181	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@H]2c2cc(C)no2)N=N1	888095874	CXCPDENQGQALNR-ZDUSSCGKSA-N	300.362	3.002	30	50	DGEA	
CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C	140951	LHBSTAUWUDEKOE-UHFFFAOYSA-N	319.401	3.343	30	50	DGEA	
Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	4775462	KOMHUUXZDFABJZ-OQLLNIDSSA-N	300.274	3.257	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2cc(Cl)ccc2Cl)n1	6796794	NSENEUBJJAPOFC-UHFFFAOYSA-N	310.188	3.459	30	50	DGEA	
N#Cc1cc(F)c(C(=O)Nc2cc(C3CCCC3)[nH]n2)c(F)c1	119206864	VTRPSCZGOALNDI-UHFFFAOYSA-N	316.311	3.469	30	50	DGEA	
Cc1ccc(C#N)c(NC[C@H](O)c2ccc(OC(C)C)cc2)n1	161469743	CPSBSNMZOXJVHO-KRWDZBQOSA-N	311.385	3.194	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cccc3c2O[C@H](C)[C@H]3C)N=N1	2325890922	DCMZDIPUMZXZAC-CHWSQXEVSA-N	311.385	3.266	30	50	DGEA	
C=CCN(C/C=C/c1ccccc1)C(=O)c1c(C)cc(C)[nH]c1=O	65382622	FKQWQNMJUFETDT-DHZHZOJOSA-N	322.408	3.333	30	50	DGEA	
Cc1c(Cl)cnc(N[C@H]2CCO[C@@H]2c2cccnc2)c1C#N	282954093	JVWKUCVLBBJIQF-LSDHHAIUSA-N	314.776	3.252	30	50	DGEA	
COC(=O)CCN(C(=O)c1cccc(C#N)c1)c1ccccc1C	185898442	JWFBTTVMWFMJBA-UHFFFAOYSA-N	322.364	3.077	30	50	DGEA	
CC(C)c1csc([C@H](C#N)C(=O)c2cn(C(C)(C)C)nn2)n1	192242139	XVGZQTZTCHEDJB-SNVBAGLBSA-N	317.418	3.103	30	50	DGEA	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O	15722142	PZWGGRIVPTXYGU-LLVKDONJSA-N	306.322	3.149	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1	725326735	RFZJOGHCLALKCH-SJCJKPOMSA-N	323.242	3.480	30	50	DGEA	
Cc1nc(C(=O)N2CC[C@@](C)(c3ccccc3)C2)ccc1C#N	253429600	UGXUPGCXKMKMHN-LJQANCHMSA-N	305.381	3.066	30	50	DGEA	
CCO[C@H]1C[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C12CCC2	157735649	ZBLJVWYENQDCOK-GJZGRUSLSA-N	301.346	3.226	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)s2)cc1	441661	AAQSJGJWGLGAPB-RIYZIHGNSA-N	314.819	3.022	30	50	DGEA	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1/C(O)=N/CC(F)(F)F	328607728	WUPNJZMKQWGBGI-BXUZGUMPSA-N	315.291	3.254	30	50	DGEA	
CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl	4143833	VIPKXHCROMIAJR-NSHDSACASA-N	319.788	3.349	30	50	DGEA	
C=CCn1cc(CN(C)Cc2cc(-c3ccccc3)[nH]n2)c(C)n1	55385031	MSLCIBMRZXFOCK-UHFFFAOYSA-N	321.428	3.400	30	50	DGEA	
C=CCc1cc(-c2nc3cc4[nH]c(=O)[nH]c4cc3[nH]2)ccc1OC	55243328	LHZVERHLSFLWSB-UHFFFAOYSA-N	320.352	3.137	30	50	DGEA	
CC(C)(C)O[C@@H]1C[C@@H](CNc2cc[nH]c(=N)c2C#N)C12CCC2	2325789786	MXRRQXSRMITCTJ-SWLSCSKDSA-N	314.433	3.152	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	3831404	LOUPRKONTZGTKE-WZBLMQSHSA-N	324.424	3.173	30	50	DGEA	biogenic,fda
C=CCc1cc(C(=O)N(C)[C@H](C)c2ccncn2)ccc1OC	222283763	UKBLZBVAKVYJQY-CYBMUJFWSA-N	311.385	3.047	30	50	DGEA	
C=CCN1C(=O)COc2ccc(NC(=O)c3cccc(C)c3)cc21	12124323	VUCLLQLTYHDUSJ-UHFFFAOYSA-N	322.364	3.159	30	50	DGEA	
N#Cc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1	4742322	GRFPNGTZFKAEIY-UHFFFAOYSA-N	306.774	3.154	30	50	DGEA	
CN(C)Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1Cl	279895311	FHAZEXSDITVEOF-UHFFFAOYSA-N	305.809	3.424	30	50	DGEA	
CC1(C)OB(c2cc(C(F)(F)F)cc(Cl)n2)OC1(C)C	206075303	PTEWYLQNWCVNGU-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
N#CCc1ccccc1NC(=O)COc1cccc(Cl)c1	225795878	OTRLCMOWDDZYCZ-UHFFFAOYSA-N	300.745	3.424	30	50	DGEA	
CN(CC#Cc1ccccc1Cl)C[C@H](O)Cc1ccccc1	433054699	UCKTWMPDHFELPG-GOSISDBHSA-N	313.828	3.227	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)c2ccsc2)[C@@H]1c1cccnc1	328630483	PYDIVWPYWLCYHE-ZFWWWQNUSA-N	301.415	3.141	30	50	DGEA	
COc1ccc(C(=O)[C@H](C)[n+]2ccccc2-c2ccccn2)cc1	3098880	FAISXUMSSUQJRT-HNNXBMFYSA-N	319.384	3.489	30	50	DGEA	
N#Cc1cccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)c1	299743127	LYKQGRUUDJXMSZ-WMZOPIPTSA-N	324.355	3.205	30	50	DGEA	
CCOc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1	136435	ATHHCOMWXIGCGI-CAPFRKAQSA-N	309.413	3.241	30	50	DGEA	
N#Cc1ccccc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	12406147	CJQKZZRIKGCEPB-KRWDZBQOSA-N	322.364	3.368	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(CCc3cccs3)C2)n1	328625560	KWEGZZFUDDRUJH-ZDUSSCGKSA-N	304.419	3.042	30	50	DGEA	
C=CCNc1ccccc1C(=O)N(C)Cc1nc(C)cs1	55370513	DGRVLISYFQOJOU-UHFFFAOYSA-N	301.415	3.322	30	50	DGEA	
C=CCNc1ccccc1C(=O)N(C)CC[C@@H](O)c1ccccc1	55271004	DMXDRBTWJACTFQ-LJQANCHMSA-N	324.424	3.480	30	50	DGEA	
C=CCOc1ccccc1[C@@H]1SCC(=O)Nc2[nH]nc(C)c21	20898811	ONVODQBIHNUIEF-HNNXBMFYSA-N	315.398	3.058	30	50	DGEA	
N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCCCC2	2922453	VABJTLADVLMWHE-UHFFFAOYSA-N	312.398	3.321	30	50	DGEA	
N#Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccccc2)cc1	31820862	STZFLWUBNSEQLF-INIZCTEOSA-N	314.348	3.218	30	50	DGEA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)c1ccc(C#N)cc1	72421512	VCPXSOQITZFICM-UHFFFAOYSA-N	317.348	3.485	30	50	DGEA	
C[C@@H]1CN(Cc2ccccc2)CC[C@H]1N(C)Cc1ccc(C#N)o1	239591440	BBKRPTYKAMVLCT-OXQOHEQNSA-N	323.440	3.494	30	50	DGEA	
C=C[C@@H]1CC=C[C@@H]1C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	43762112	ZRVDFAKTCUKKFJ-XPRIOKSISA-N	318.442	3.418	30	50	DGEA	
CC(C)(C#N)c1ccc(-c2ccc(N3CCSCC3)nn2)cc1	97785659	JSLXHDYBZOSBSL-UHFFFAOYSA-N	324.453	3.498	30	50	DGEA	
N/C(=N\OC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1	13153823	TZZSRMGVRJRGPX-UHFFFAOYSA-N	319.361	3.119	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCCC3)cc2F)OC1(C)C	169936666	VJUCIPDCUWVCFJ-UHFFFAOYSA-N	319.229	3.111	30	50	DGEA	
CC(C)[C@H](/N=C(/O)c1cccc2c1OCC2(C)C)C(C)(C)O	331332239	IAQFZTRWCLPKPZ-HNNXBMFYSA-N	305.418	3.457	30	50	DGEA	
NN/C(=N\c1ccccc1Cl)c1nc2ccccc2s1	4756099	STRUTSKLTCAEGW-UHFFFAOYSA-N	302.790	3.491	30	50	DGEA	
CC1(C)CCCN(C(=O)c2cccc(C(F)(F)F)n2)[C@H]1C#N	296875569	UWIZONVMMXDAIQ-LBPRGKRZSA-N	311.307	3.255	30	50	DGEA	
Cc1oc(C(C)C)cc1C(=O)[C@H](C#N)C(=O)Nc1ccccn1	408516459	IJVJXHGKBZXQSO-ZDUSSCGKSA-N	311.341	3.068	30	50	DGEA	
CC(C)Cc1cc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)n[nH]1	71763288	NMOOAEWOJFFSJR-UHFFFAOYSA-N	306.373	3.119	30	50	DGEA	
CC(C)(C)OC(=O)Nc1cccc2c1CCCN2C(=O)CC#N	408514132	VANMZSFFLLQEJU-UHFFFAOYSA-N	315.373	3.226	30	50	DGEA	
CN(CCn1cc(C#N)c(=O)c2ccccc21)c1ccccc1	193492693	SJQCKJBISFASKL-UHFFFAOYSA-N	303.365	3.010	30	50	DGEA	
Cc1ncsc1CCN(C)c1nc2c(cc1C#N)CCCC2	1529168257	ZBFPEUDVXIOFGE-UHFFFAOYSA-N	312.442	3.276	30	50	DGEA	
CC1(C)OB(c2ccc(O[C@H]3CCCCO3)cc2F)OC1(C)C	169747292	PPVCULLUAFFPKG-HNNXBMFYSA-N	322.185	3.030	30	50	DGEA	
N=C(O)N1CC[C@H](/N=C(/O)c2cc(F)c(Cl)cc2Cl)C1	330761246	HAGGRECZYKCLTD-LURJTMIESA-N	320.151	3.004	30	50	DGEA	
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1Cl	4133564	UUIAZIQILPHGSI-CQSZACIVSA-N	320.776	3.039	30	50	DGEA	
COc1ccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc1	100442706	FGTHWBHTJLHRAX-GZTJUZNOSA-N	308.337	3.198	30	50	DGEA	
CC(C)Cc1nc(-c2ccccc2C#N)n(-c2ccccn2)n1	65507390	BJMYHEYYXFGAPG-UHFFFAOYSA-N	303.369	3.399	30	50	DGEA	
CCCc1occc1C(=O)N1CCC[C@@]2(CCCCO2)[C@H]1C#N	253430234	IMYFLPHDCPLAGY-AEFFLSMTSA-N	316.401	3.300	30	50	DGEA	
Cn1nccc1[C@H]1CCCCN1CCCC1(C#N)CCOCC1	369615222	KAFKOGISJAWQOV-QGZVFWFLSA-N	316.449	3.048	30	50	DGEA	
CC1(C)OB(c2cc3ccc(Br)cc3[nH]2)OC1(C)C	169935435	BTDQQZKRCOKCTM-UHFFFAOYSA-N	322.011	3.230	30	50	DGEA	in-vitro
C#CCN(Cc1nccn1C(F)F)[C@@H]1CCc2ccccc21	194384239	IVJBLUGMHRHOGV-OAHLLOKOSA-N	301.340	3.401	30	50	DGEA	
COc1ccc(/C=N\OC(=S)NC2CCCCC2)cc1OC	17129046	LIFSYCZBLWANGL-BOPFTXTBSA-N	322.430	3.262	30	50	DGEA	
N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1	12360107	XYUODJWSPSFGCC-UHFFFAOYSA-N	308.366	3.165	30	50	DGEA	
Cc1cc(C)c(C#N)c(N2CC3(COc4ccccc4C3)C2)n1	2100536907	FCABOYBFVQOMSC-UHFFFAOYSA-N	305.381	3.012	30	50	DGEA	
C=C(C)CN(CC)C(=O)C1CCN(Cc2ccccc2O)CC1	236141	OWCHEZUZTVVZOI-UHFFFAOYSA-N	316.445	3.029	30	50	DGEA	
C=CC[C@@H]1N(C(=O)c2cnn3c2CCCC3)CCCC1(C)C	241869078	SUFYIVCUXDWACU-INIZCTEOSA-N	301.434	3.426	30	50	DGEA	
Cc1ccc(NC(=O)N[C@H](c2nccn2C)C(C)C)cc1C#N	299796752	OPNRMKXWLGRIQH-HNNXBMFYSA-N	311.389	3.119	30	50	DGEA	
N#CC1(C(=O)NC2CCC3(CCCCC3)CC2)CCOCC1	170605627	AWINWIGXMPZCED-UHFFFAOYSA-N	304.434	3.316	30	50	DGEA	
COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1	4100777	ZWNLSRDFHQCTQW-RMKNXTFCSA-N	314.337	3.314	30	50	DGEA	biogenic,in-vitro
COC(=O)c1ccc(-c2cc(CC(C)C)nc(N)c2C#N)cc1	19794538	VSXJYDOZPPIYMN-UHFFFAOYSA-N	309.369	3.188	30	50	DGEA	
C#CC(CC)(CC)NC(=S)Nc1ccc(OC)cc1OC	610165	WRWIKHFIJZPUIG-UHFFFAOYSA-N	306.431	3.182	30	50	DGEA	
C=CCN(CC=C)CCOCCOc1ccccc1OCC	4845548	FTMMAUJVULDOSC-UHFFFAOYSA-N	305.418	3.155	30	50	DGEA	
CCCN1CCC(Cc2noc(-c3ccc(C#N)cc3)n2)CC1	67588127	OBZNUGXKGCAWBB-UHFFFAOYSA-N	310.401	3.273	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	339704383	IQTXGLPGTDZHTL-DOTOQJQBSA-N	300.308	3.149	30	50	DGEA	
N#Cc1cc(F)c(C(=O)Nc2ccnn2-c2ccccc2)c(F)c1	176352309	CBUUWLCIVVBELO-UHFFFAOYSA-N	324.290	3.274	30	50	DGEA	
C=CCC(O)(CC=C)CNC(=O)c1ccc2sc(C)nc2c1	670453204	XXHASPJAMGTSAR-UHFFFAOYSA-N	316.426	3.218	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O	4526108	OBYVZYGDCUKQIP-DHZHZOJOSA-N	311.284	3.375	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1c(C)noc1C	328646000	ZXNMNSONMXDEHB-NSHDSACASA-N	305.403	3.481	30	50	DGEA	
Cc1nccc(N=C(O)N[C@H](C2CCCC2)C(F)(F)F)n1	331155558	JCNUSABXTKIDRX-LLVKDONJSA-N	302.300	3.041	30	50	DGEA	
CCN(CC)c1ccc(/C=N/[C@@H]2CN(C(C)C)C[C@@H]2C)c(O)c1	129363227	UTJCCVZLJRITEY-TZPTYAJZSA-N	317.477	3.386	30	50	DGEA	
C[C@@H]1CCCN(/C(N)=N/C[C@H]2CCCC[C@@H]2C(F)(F)F)C1	170652264	GETVCDPVRHHLSB-UPJWGTAASA-N	305.388	3.402	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(Cn2ccnc2)o1	216613088	BFOOXJPEBDYYLM-GJZGRUSLSA-N	311.385	3.260	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(C)C)cc2)C1=O	1147629	WUWIQZUQMUXLQZ-XNTDXEJSSA-N	315.394	3.391	30	50	DGEA	
C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1	4577535	DPSGODHTBNHUMF-RGVLZGJSSA-N	302.341	3.342	30	50	DGEA	
Cc1nc(Sc2ncccn2)c(C#N)c(C)c1Br	1390606	RQEFAGSDZYITFD-UHFFFAOYSA-N	321.203	3.274	30	50	DGEA	
OCC#Cc1csc(CN2CCC[C@@H](c3ccccc3)C2)c1	828644546	CEPIIACWAPFSFQ-GOSISDBHSA-N	311.450	3.472	30	50	DGEA	
CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C#N	4144669	NELBBNFHJUDEQE-RYUDHWBXSA-N	320.414	3.320	30	50	DGEA	
O/C(=N/C1CC(C(F)(F)F)C1)c1snc(O)c1Cl	330210644	IMPAGTQDLHNUGJ-UHFFFAOYSA-N	300.689	3.148	30	50	DGEA	
CCOC(=O)C1CCN([C@H](C#N)c2ccc(Cl)cc2)CC1	221523791	FMVHNEIKLVMPME-OAHLLOKOSA-N	306.793	3.180	30	50	DGEA	
C=C(C)CN1CCN(C(=O)[C@@]2(c3cccs3)CC2(C)C)CC1	952961520	ZIPQENKWIOVCME-SFHVURJKSA-N	318.486	3.136	30	50	DGEA	
Cc1cc(NC[C@@H](O)CC(C)C)n2c(nc3ccccc32)c1C#N	170600305	QJQVPVCSXHNWES-AWEZNQCLSA-N	322.412	3.487	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S	1136830	DJXXNXVGVATZSQ-XFFZJAGNSA-N	311.815	3.433	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cccc3c2O[C@@H](C)[C@H]3C)N=N1	2325890923	DCMZDIPUMZXZAC-OLZOCXBDSA-N	311.385	3.266	30	50	DGEA	
Cc1cccc2ncc(CN(C)CCc3cccc(C#N)c3)n12	877703680	DCGMRRPHEGYTDY-UHFFFAOYSA-N	304.397	3.189	30	50	DGEA	
C=C(C)C(=O)Nc1sc(C)c(-c2ccccc2)c1C(N)=O	376184	BFSBDPSBQIVFPX-UHFFFAOYSA-N	300.383	3.337	30	50	DGEA	
Cc1ccc(/C(N)=N/OC(=O)CCCOc2ccccc2)cc1	4820739	FGUWPPAYYOPRSF-UHFFFAOYSA-N	312.369	3.018	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)CCn1ccnc1CC	55108664	WFPOSUFDHUYUGT-UHFFFAOYSA-N	323.440	3.126	30	50	DGEA	
C=CCC(=O)NCC1CCN(Cc2ccc3occc3c2)CC1	67654789	MKAHLQAIQBMGEU-UHFFFAOYSA-N	312.413	3.337	30	50	DGEA	
CCn1cc(-c2c(C)c(-c3ccccc3)nc(N)c2C#N)cn1	67895847	HVOAPTDBCUPTQW-UHFFFAOYSA-N	303.369	3.394	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@@]2(B3OC(C)(C)C(C)(C)O3)C[C@@H]2C1	231186160	GBFVHJWDNSZUNB-SJKOYZFVSA-N	323.242	3.480	30	50	DGEA	
CCCN(CC#N)C(=O)c1ncoc1-c1ccccc1Cl	170608822	DZBPPJRHFYIQSZ-UHFFFAOYSA-N	303.749	3.371	30	50	DGEA	
COc1cccc(C(=O)C[n+]2ccc(-c3ccccc3F)nc2)c1	5671074	XTRYGFXWDHFEOQ-UHFFFAOYSA-N	323.347	3.067	30	50	DGEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@H]2CCCO2)c1	95100	XPZPMQJWSFIUPI-MRXNPFEDSA-N	302.418	3.433	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cccc3nc(C)sc23)N=N1	2325891475	JAOFRMAMPNYQCO-UHFFFAOYSA-N	312.398	3.300	30	50	DGEA	
CC(=O)N1CCCC[C@H]1C1=CCCN(Cc2cccc(C#N)c2)C1	65384294	NOMGQTNDCLEJNF-FQEVSTJZSA-N	323.440	3.091	30	50	DGEA	
CC(C)(C)OC(=O)NCCC[C@H](NCC#N)c1ccccc1	289845887	KKQBOSBBIUCAFQ-HNNXBMFYSA-N	303.406	3.146	30	50	DGEA	
C[C@]12C[C@@H](O)[C@]3(F)[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	257358229	SHJZUHWENQCCJH-UKSCXKOUSA-N	320.404	3.150	30	50	DGEA	
C=CC[C@@H](C)NC(=O)[C@]1(CC)CCCN1C(=O)OC(C)(C)C	771668333	CCVZMUQLZJYDBW-DYVFJYSZSA-N	310.438	3.247	30	50	DGEA	
C#Cc1cccc(C(=O)Nc2cnn(CC)c2C(F)(F)F)c1	1875357327	BROJRURDMFBRSL-UHFFFAOYSA-N	307.275	3.155	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccccc2OC2CCC2)N=N1	2325891223	YYNMQURHVKDLIE-UHFFFAOYSA-N	311.385	3.313	30	50	DGEA	
CC#CCn1ccc(-c2cccc(-c3ccc(OC)nn3)c2)n1	23145571	GUCJPKZDCJUTLJ-UHFFFAOYSA-N	304.353	3.039	30	50	DGEA	
Cc1c(CN2CCN(C3CC3)c3ccc(F)cc32)cc(C#N)n1C	170599918	QEUUDJYXIRCZAT-UHFFFAOYSA-N	324.403	3.333	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@H]2CCOc3ccccc32)N=N1	952880715	HMFDOQAMDIVXCX-CQSZACIVSA-N	311.385	3.025	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(C)cc1	449930	LUNOFTLRCOXCCJ-QGZVFWFLSA-N	307.349	3.484	30	50	DGEA	
O/N=C\c1ccc(OCc2ccccc2)c(Br)n1	100002373	PBYXJLWMHLTXTB-NVNXTCNLSA-N	307.147	3.231	30	50	DGEA	
COc1cccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c1	23654330	QIKBSOAAUQITLR-RCCKNPSSSA-N	323.440	3.155	30	50	DGEA	
OCC#Cc1csc(-c2nccn2CCc2ccccc2)c1	67714096	UNQFZEPPIAOGEL-UHFFFAOYSA-N	308.406	3.198	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C\c2cccc3ccccc23)cc1	32179679	CMKXASNGUWWZET-UYRXBGFRSA-N	324.405	3.461	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@@H](C)c2ccsc2)cnn1C	328613652	SZFDNSJNSLTIOJ-NZVBXONLSA-N	319.430	3.380	30	50	DGEA	
COc1ncc(CN2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c(C)n1	375610899	HMWNHHYDNNTLLB-ZWKOTPCHSA-N	322.412	3.065	30	50	DGEA	
C#CCCN(C)c1cc(C(F)(F)F)c(Br)cn1	2325874285	GXTFKOOTYIJYLE-UHFFFAOYSA-N	307.113	3.322	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(Cc2nc3ccccc3n2CC)C1	91593485	RNJNMOUIFSQQSL-LJQANCHMSA-N	313.445	3.207	30	50	DGEA	
Cc1cc(C)c(C#N)c(N2CCC(c3ccnc(O)c3)CC2)n1	1772814619	KGBKPPPZCSAMJO-UHFFFAOYSA-N	308.385	3.055	30	50	DGEA	
C=CCn1cc(CN(Cc2ccsc2)[C@@H](CC)CO)c(C)n1	55386548	TVVKSARWAPTUTB-KRWDZBQOSA-N	319.474	3.212	30	50	DGEA	
N#Cc1cnc(NC(=O)c2cccc(CN3CC=CCC3)c2)s1	67895966	CBBNJMODOPSYNU-UHFFFAOYSA-N	324.409	3.029	30	50	DGEA	
N#Cc1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12	2743662	RWSVIIGKHDKZNM-UHFFFAOYSA-N	306.222	3.426	30	50	DGEA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCCC#N	229831501	VXPIUSYXSXHNQN-BFYDXBDKSA-N	320.458	3.277	30	50	DGEA	
Cc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cc1F	328626637	LXUVGLDFKHQOMP-GOEBONIOSA-N	317.364	3.102	30	50	DGEA	
OC(=Nc1nc2c(s1)CCCC2)N1CCC[C@H]1c1ncc[nH]1	329718296	YOABDNLCNVJKRW-NSHDSACASA-N	317.418	3.128	30	50	DGEA	
CCc1cc(C#N)ccc1NC(=O)N[C@@H](CC)c1cnn(C)c1	299755793	DRWWPSGIXPYSGF-HNNXBMFYSA-N	311.389	3.127	30	50	DGEA	
N#Cc1ccc(CN2CCC(Nc3cccc(CO)c3)CC2)cc1	191946244	SUUIXNDONVOLKN-UHFFFAOYSA-N	321.424	3.127	30	50	DGEA	
Cc1cc(C)n(-c2cc(N/N=C/c3ccc(F)cc3)nc(C)n2)n1	4595601	MNLVUEAHGQTVES-VXLYETTFSA-N	324.363	3.173	30	50	DGEA	
N#C[C@@H]1CCC[C@@H](Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)C1	249045143	VUWYCGWMGNQLEK-KBRIMQKVSA-N	313.401	3.298	30	50	DGEA	
C=CCSc1nnc2c(n1)O[C@H](CC)Nc1ccccc1-2	2978322	INRNSZNJMTUKMO-GFCCVEGCSA-N	300.387	3.357	30	50	DGEA	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F	4312218	SRQUQJKZZBHFDR-HNNXBMFYSA-N	311.312	3.034	30	50	DGEA	
CCCCCCCCCCCC(=O)C[C@H](O)S(=O)(=O)O	100019158	JXCIHLUSRQSSRY-CQSZACIVSA-N	308.440	3.073	30	50	DGEA	biogenic,in-vitro
N#Cc1cc(-c2cc(CN3CCCC3)ccc2F)cn2ncnc12	2325772987	FFXDPVRCJCOTOJ-UHFFFAOYSA-N	321.359	3.003	30	50	DGEA	
N#Cc1c(F)cc(C(=O)N2CCOC3(CCCCC3)C2)cc1F	408524121	YCQJKYPATJPUPO-UHFFFAOYSA-N	320.339	3.012	30	50	DGEA	
COc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1	1251171	ZBCJYYVHORVKKH-OQLLNIDSSA-N	300.343	3.091	30	50	DGEA	
Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1	20189903	RCSVJHSYNIWUMP-RCCKNPSSSA-N	307.441	3.455	30	50	DGEA	
COc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1	6647342	JLIGEMBNADNKAK-OQLLNIDSSA-N	316.411	3.186	30	50	DGEA	
CC#CC(=O)N(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1	1875363007	ILUHXJGQHSXXGB-HNNXBMFYSA-N	320.392	3.482	30	50	DGEA	
N#Cc1cc(CN2CCCC[C@H]2c2cc[nH]n2)c(F)cc1F	1775985030	SHSDWVPMVNGQRR-INIZCTEOSA-N	302.328	3.287	30	50	DGEA	
Cc1nsc(N2CCO[C@@H](c3ccc(F)cc3)C2)c1C#N	253415423	PGJHGWWRVUWKEN-CQSZACIVSA-N	303.362	3.040	30	50	DGEA	
CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccncc1	4902966	LDZXBKDDJDCMTF-QGZVFWFLSA-N	304.353	3.309	30	50	DGEA	
C(=N/CC/N=C/c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2	100442256	CCWUYJVWFWVYRF-VGENTYGXSA-N	320.392	3.285	30	50	DGEA	
Cc1cc(C)c(N=C(O)N[C@](C)(CO)C2CCCCC2)c(C)n1	331240353	PQSHRABDIYKJNM-GOSISDBHSA-N	319.449	3.473	30	50	DGEA	
COc1ccccc1N1CCN(/N=C(/C)c2ccccc2)CC1	46716	JOEIINGXJAKFEF-SILNSSARSA-N	309.413	3.241	30	50	DGEA	
CC(C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl	404948017	PJLNPAPJHXZYQE-UHFFFAOYSA-N	323.629	3.234	30	50	DGEA	
CC(C)Cc1cc(C(=O)N2CCc3c(C#N)cccc32)cc(O)n1	331979899	KXUVFNAMXDIKQC-UHFFFAOYSA-N	321.380	3.060	30	50	DGEA	
C=CCn1cc(CNC[C@@H](c2sccc2C)N(C)C)c(C)n1	55166642	BFKBNXYOFPLNHD-INIZCTEOSA-N	318.490	3.140	30	50	DGEA	
N#CCC[C@H](C#N)CN1CCC[C@H]1c1ccc2c(c1)OCCO2	247713793	LZXNZORQDNAHDU-ZBFHGGJFSA-N	311.385	3.038	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(C)c(F)c3)C2)n1	328636009	VHGIYOHKDULOIF-OAHLLOKOSA-N	316.380	3.386	30	50	DGEA	
C#CCn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	14095666	BVQYIKOOYOFLQS-OAHLLOKOSA-N	315.376	3.190	30	50	DGEA	
CCCCNCc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1	169936521	GJEPQRJVLKTPFZ-UHFFFAOYSA-N	307.218	3.015	30	50	DGEA	
Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1	612094	BJUUQGSRXAGNBS-UHFFFAOYSA-N	313.422	3.109	30	50	DGEA	
Cc1ccc(N2CCN(/N=C/c3ccccc3[N+](=O)[O-])CC2)cc1	136683	CUMNDQIAIBKWCM-XMHGGMMESA-N	324.384	3.059	30	50	DGEA	
O=C(O)COc1ccc(/C=N/Nc2cccc3cccnc23)cc1	5008904	BLOPMAIQKPLBQJ-RGVLZGJSSA-N	321.336	3.144	30	50	DGEA	
Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccccn1	5047897	XEZGXXKCYGQJGC-ZHACJKMWSA-N	316.364	3.426	30	50	DGEA	
C=CCC(O)(CC=C)CNC(=O)c1cc(C)nc2cc(C)ccc12	19144207	LUPKMBKJUQJYPV-UHFFFAOYSA-N	324.424	3.465	30	50	DGEA	
CC(C)(C)[C@@H]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@@H]1O	408194189	HCOVDRMFMYEVQZ-WBVHZDCISA-N	313.445	3.065	30	50	DGEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@@H]1CCCO1	101546	CTAHOIKHXVKLQS-LBPRGKRZSA-N	303.749	3.458	30	50	DGEA	
NS(=O)(=O)CCCCCC(O)=Nc1cccc(C(F)F)c1	328599924	ULIPQRNIQRUZPC-UHFFFAOYSA-N	320.361	3.061	30	50	DGEA	
N#Cc1cnc(NCCCCc2ccnc(N)c2)c(Cl)c1	952994222	XQMTXXPSVSXYJS-UHFFFAOYSA-N	301.781	3.019	30	50	DGEA	
Cc1cc(C#N)cc(N2CC[C@H](COCc3ccccc3)C2)n1	340021332	IBICHPYCLVIZTK-KRWDZBQOSA-N	307.397	3.305	30	50	DGEA	
C#CC[C@H](OC(=O)COc1ccc([N+](=O)[O-])c(C)c1)C(C)(C)C	225528662	MIQIWIBVPOPCHL-HNNXBMFYSA-N	319.357	3.263	30	50	DGEA	
C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1C=CCC1	71769995	MEJAMCWDQKTNIB-CQSZACIVSA-N	317.385	3.059	30	50	DGEA	
Cc1cc(O)cc(=O)n1C/C(O)=N/[C@@H]1CC[C@@H]2CCCC[C@H]2C1	329902195	PFFPQTQMXWBOMQ-SOUVJXGZSA-N	318.417	3.178	30	50	DGEA	
Cc1nnccc1N=C(O)N[C@H]1c2cccc(F)c2CC[C@@H]1C	330167850	ZLOBJCWQROFZEP-MGPLVRAMSA-N	314.364	3.383	30	50	DGEA	
O=C1N/C(=N/c2ccc(F)cc2)S[C@@H]1Cc1ccc(F)cc1	5649527	HSBFMPCYFMWBFX-CQSZACIVSA-N	318.348	3.427	30	50	DGEA	
COc1cccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)c1	143632	XKAYNNWYFBDLNY-UHFFFAOYSA-N	315.336	3.036	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCOC3(CCCCCC3)C2)N=N1	952881073	KRYZWUYTCPVCTI-UHFFFAOYSA-N	317.433	3.294	30	50	DGEA	
C=C[C@](C)(CCOC)C(=O)N=[S@@](C)(=O)c1ccc(F)cc1	952882937	LKSQKGFADOSGNA-VFNWGFHPSA-N	313.394	3.038	30	50	DGEA	
CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N	1805380	MKBVTTJKVFGNAP-UHFFFAOYSA-N	319.336	3.103	30	50	DGEA	
C=CCOc1ccccc1C(=O)N(CC)Cc1cnn(CC)c1	55387444	ULHPIJBOWIJVGT-UHFFFAOYSA-N	313.401	3.130	30	50	DGEA	
CCSc1cccc(F)c1NC(=O)c1ccc(C#N)nc1	362183660	QFAVNNRSWHVKQL-UHFFFAOYSA-N	301.346	3.457	30	50	DGEA	
C=C(C)CNC(=O)Nc1ccc(OCc2ccccn2)c(F)c1	157540604	SQCFUBQACUSHIB-UHFFFAOYSA-N	315.348	3.497	30	50	DGEA	
CC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1	5613561	VOSSQHVFUMVRHK-UHFFFAOYSA-N	309.172	3.366	30	50	DGEA	
COc1ccc(C(=O)[C@@H](C)[n+]2ccccc2-c2ccccn2)cc1	5128414	FAISXUMSSUQJRT-OAHLLOKOSA-N	319.384	3.489	30	50	DGEA	
Cc1c(C#N)c(N2CC(N3CCCC[C@@H]3C)C2)nc2ccccc12	1857674051	PJQVYCWLKGTAST-AWEZNQCLSA-N	320.440	3.478	30	50	DGEA	
CC(C)N(C)C[C@H](C)/N=C(O)/C=C/c1ccc(F)cc1[N+](=O)[O-]	328596512	YDMWGMAWSKUELY-WMADIVHISA-N	323.368	3.432	30	50	DGEA	
C[C@@H]1CN(Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N	252671168	MWTRZQPDQLFVPO-RDTXWAMCSA-N	324.403	3.415	30	50	DGEA	
CO[C@@H]1C[C@H](c2ccccc2)CC[C@H]1Nc1nccc(C#N)n1	450535278	LUVDVDBSJPNWKD-DJIMGWMZSA-N	308.385	3.111	30	50	DGEA	
Cc1cccc(C)c1OC1CN(C(=O)c2ccc(C#N)cc2)C1	91793711	RHQARNXXVXRBQO-UHFFFAOYSA-N	306.365	3.079	30	50	DGEA	
Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)nn1CCC#N	271135813	OKFMBCXOIQOTCX-UHFFFAOYSA-N	322.290	3.376	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)Cc1c(C)n[nH]c1C	1506423333	VWEXMAPFCKKCSR-UHFFFAOYSA-N	303.431	3.154	30	50	DGEA	
CC(/C=N/n1c(S)nnc1-c1ccccn1)=C\c1ccco1	19826614	NVWLAXDWOKJLQV-ATELFFGISA-N	311.370	3.159	30	50	DGEA	
COc1cccc(C#CCN2CCC[C@@]2(CO)c2ccccc2)c1	2325772063	STPWJHDWRWUQAI-OAQYLSRUSA-N	321.420	3.030	30	50	DGEA	
C=CCOc1ccccc1CN(CC)C(=O)Cc1ccccn1	63884522	XSQFTCVVZFRVTR-UHFFFAOYSA-N	310.397	3.238	30	50	DGEA	
C=CCc1cc(Cl)ccc1OCCCCNCCN(C)C	20418780	FJOADDUBSIAQNU-UHFFFAOYSA-N	310.869	3.379	30	50	DGEA	
CCn1ncc(C(=O)/C=C/c2cc(OC)ccc2OC)c1C	6490048	QLKZKGHNNKITTL-SOFGYWHQSA-N	300.358	3.125	30	50	DGEA	
CCCCCCCC(=O)NCc1cnc(Br)cn1	408516147	AEIIJLDMUAYXQK-UHFFFAOYSA-N	314.227	3.216	30	50	DGEA	
Sc1nnc(-c2ccncc2)n1/N=C/c1ccc(Cl)cc1	1302519	NNTKJHMNFPJZBF-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
Cc1noc(C)c1C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1	331525025	ZSBFMCHQIIKKSE-HOTGVXAUSA-N	309.369	3.203	30	50	DGEA	
O=C1N/C(=N/C2CCCC2)S/C1=C\c1cccn1C(F)F	1775985444	FKHHZFPGAZLXLV-FLIBITNWSA-N	311.357	3.386	30	50	DGEA	
CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1	540847	LXVMTUSNORXONB-QGZVFWFLSA-N	322.412	3.499	30	50	DGEA	
C=CCOc1ccccc1CN1CCC(C(=O)OCC)CC1	2479887	JKOJNEHECQWUHD-UHFFFAOYSA-N	303.402	3.027	30	50	DGEA	
N#Cc1cccnc1SCC(=O)Nc1ccccc1Cl	7051436	VHOLTXZOUNKDPI-UHFFFAOYSA-N	303.774	3.337	30	50	DGEA	
C=C1[C@@H](OC(=O)c2cnc3c(c2)ncn3C)C[C@H]2C[C@@H]1C2(C)C	252488137	ILIZPHCHQVSNCH-IPYPFGDCSA-N	311.385	3.116	30	50	DGEA	
O=[N+]([O-])c1ccc(NN=CCc2ccccc2)c([N+](=O)[O-])c1	254294073	QYBYRPHXHXLZGL-UHFFFAOYSA-N	300.274	3.143	30	50	DGEA	
N#C[C@H]1CC[C@H](N=c2[nH]c(-c3cccnc3)nc3ccccc23)C1	1875261697	DCIGFDYUCFNIPX-ZFWWWQNUSA-N	315.380	3.218	30	50	DGEA	
N#CC[C@@H]1CCN(C(=O)CCc2ccccc2C(F)(F)F)C1	1875297325	LJIPZYJTGIPOOR-GFCCVEGCSA-N	310.319	3.400	30	50	DGEA	
C=CC(=O)N1CCC[C@H]1C(O)=Nc1nc2ccccc2s1	328596903	BKRUFXKSZILVIL-NSHDSACASA-N	301.371	3.061	30	50	DGEA	
CCCc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)[nH]n1	97551394	ZQQZRPNTAKTJFR-UHFFFAOYSA-N	322.412	3.060	30	50	DGEA	
C=CCNCC[C@@H]1CCC(=O)N1CCc1ccc(Cl)cc1	12194091	BBBXFNJELCUCRL-INIZCTEOSA-N	306.837	3.039	30	50	DGEA	
N#C[C@@H]1CC[C@@H](N=c2[nH]c(-c3cccnc3)nc3ccccc23)C1	1875261696	DCIGFDYUCFNIPX-UKRRQHHQSA-N	315.380	3.218	30	50	DGEA	
Cc1ccccc1-n1c(SCC#N)nc2ccccc2c1=O	2295779	PNFGKEVNKIALRW-UHFFFAOYSA-N	307.378	3.310	30	50	DGEA	
N#Cc1ccc(OC[C@@H](O)COc2ccc(Cl)cc2)cc1	28293390	VNXUHZQFUBVVNF-CQSZACIVSA-N	303.745	3.030	30	50	DGEA	
Cc1ccc(C(=O)/C=C/c2cc(F)ncc2F)cc1[N+](=O)[O-]	253426552	XJOCSSITHSUDGV-SNAWJCMRSA-N	304.252	3.473	30	50	DGEA	
CC#CC(=O)N[C@H]1c2cc(Br)ccc2SC[C@H]1C	241719823	QPWFHXWQMOIIOZ-YMTOWFKASA-N	324.243	3.372	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C	253498857	ACNBXXRHGDEKMY-NTHNXFDUSA-N	312.453	3.450	30	50	DGEA	biogenic
CCN(CC)C(=O)C1CCN([C@H](C)c2cccc(C#N)c2)CC1	225457266	TUSXBPQWUPVLKP-OAHLLOKOSA-N	313.445	3.200	30	50	DGEA	
Cc1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)ncc1C#N	457834285	ZQWVPAXXAYUOCI-MRXNPFEDSA-N	305.381	3.282	30	50	DGEA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	4416169	GEHQMPQGQKXQSW-XVNBXDOJSA-N	311.293	3.262	30	50	DGEA	
O/C(CCCn1ccnc1)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328616071	ZYWYMEBHVQBNDK-SJLPKXTDSA-N	313.401	3.398	30	50	DGEA	
C=CCNC(=O)CSc1nc(C(F)F)cc(C2CC2)c1C#N	6238056	RURXMSQBAYBWFU-UHFFFAOYSA-N	323.368	3.163	30	50	DGEA	
COc1cccc2c1CCCCN2C(=O)c1cc(C#N)oc1C	240786135	IAUFNFKPTGZAFT-UHFFFAOYSA-N	310.353	3.451	30	50	DGEA	
C=C[C@](C)(CCOC)C(=O)N1CCC[C@H](c2ccncc2)CC1	1616037228	CWOZDXIFVJYRPN-QFBILLFUSA-N	316.445	3.407	30	50	DGEA	
CCCn1cc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)cn1	328609104	CHBGLYXRRRWZCH-NVXWUHKLSA-N	313.401	3.376	30	50	DGEA	
Cc1cnc(CN(C)Cc2ccc(-c3ccccc3C#N)o2)[nH]1	215142612	NCXXIDAZCSIGOV-UHFFFAOYSA-N	306.369	3.482	30	50	DGEA	
Cn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1cccc2ccn(C)c12	328607572	WMNXJKCMOVTASP-CXAGYDPISA-N	324.384	3.278	30	50	DGEA	
Cc1csc(NC2CCN(c3nccc(C)c3C#N)CC2)n1	241161299	JZSYHPYDMXENEM-UHFFFAOYSA-N	313.430	3.108	30	50	DGEA	
N#Cc1cccc(CN2CC[C@@H](Cc3ccc(C(=O)O)cc3)C2)c1	72427282	JZISZVQQHVAQKA-SFHVURJKSA-N	320.392	3.321	30	50	DGEA	
C(#Cc1ccccc1)CN1CCC[C@H]1c1nnc2n1CCCCC2	170090523	QNAXCZPHKKRHND-SFHVURJKSA-N	320.440	3.193	30	50	DGEA	
C=CCC(=O)N[C@H](C)c1cnc(N2CCCCCCC2)nc1C	12710529	QSOLGFQTOVVMPR-CQSZACIVSA-N	316.449	3.309	30	50	DGEA	
C#CCN(C(=O)c1ccc(NC(=O)C=C)cc1)C1CCCCC1	490541138	FSPBFXVAMKGZLJ-UHFFFAOYSA-N	310.397	3.219	30	50	DGEA	
CCc1nc(CCNc2ccc([N+](=O)[O-])c(C#N)c2)cs1	166310973	KDHSCEVHNDVUFC-UHFFFAOYSA-N	302.359	3.140	30	50	DGEA	
Sc1nnc(-c2ccccn2)n1/N=C/c1ccccc1Cl	6059545	HUNGZPLNHLAWDQ-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
OCC/N=C1/CCCc2c1[nH]c1ccc(Br)cc21	102716813	MNATYKCMEKGHIG-SSZFMOIBSA-N	307.191	3.048	30	50	DGEA	
CCSc1ccc(C(=O)N2CCCC(C)(C)[C@@H]2C#N)cn1	225495091	BIDHBRKIKZLUBE-ZDUSSCGKSA-N	303.431	3.348	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)c2nc(S)sc2c1	170005003	BXOQGRWUBUCKGR-UHFFFAOYSA-N	307.249	3.193	30	50	DGEA	
Cc1n[nH]c(C)c1-c1c(C)c(-c2ccc(O)cc2)nc(N)c1C#N	71749541	QLZUPVAWHKWVES-UHFFFAOYSA-N	319.368	3.223	30	50	DGEA	
Cc1c(-c2ccc([C@H](C)N3CCOCC3)cc2)cc(C#N)n1C	426472746	MOXJWMOIGRXKGH-AWEZNQCLSA-N	309.413	3.265	30	50	DGEA	
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671264	QZFZPVVDBGXQTB-UHFFFAOYSA-N	300.067	3.082	30	50	DGEA	
C=CCN1C(=O)CS/C1=C/c1sc2ccccc2[n+]1CC	850582	KTEAAWYKHAYNMV-UHFFFAOYSA-N	317.459	3.269	30	50	DGEA	
C/C(O)=N/CC(=O)N1CCC[C@@H]1C[C@@H]1CCCc2ccccc21	328588877	RQFWVPFZMOSHNX-DLBZAZTESA-N	314.429	3.464	30	50	DGEA	
N#Cc1cnn(-c2ccc(NC(=O)C3CCC(F)CC3)cc2)c1	1875299260	FNBDUWMCVQREFN-UHFFFAOYSA-N	312.348	3.211	30	50	DGEA	
Cn1cc(/C(O)=N/Cc2ccccc2Cl)c([C@H]2CCOC2)n1	328635454	UTROEJJWUHBFPH-LBPRGKRZSA-N	319.792	3.082	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)NCc1cscn1	328620675	HHHBOHAHSGKXIZ-JTQLQIEISA-N	322.459	3.032	30	50	DGEA	
N#Cc1cccc([C@H]2CN(Cc3cnccc3Cl)CCO2)c1	1615605372	KNJVDEFGXPIXFY-QGZVFWFLSA-N	313.788	3.180	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N3CCCCC3)c(C)c12	12041195	XPGSSMRGAOSGAQ-UHFFFAOYSA-N	316.430	3.224	30	50	DGEA	
N#Cc1ccc(C#CCCOC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1	2325769803	QFQKFDSOGWQATG-RBUKOAKNSA-N	316.360	3.042	30	50	DGEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)no1	1055687	WRUYVPAPSGQSGG-MRVPVSSYSA-N	301.371	3.293	30	50	DGEA	
CCCc1cc(NCCOC)n2c(nc3ccccc32)c1C#N	4136193	MZFGCEJNQRDXFL-UHFFFAOYSA-N	308.385	3.370	30	50	DGEA	
FC(F)(F)O[C@](F)(I)C(F)(F)F	4348179	AKRCGMWXORUMMA-UWTATZPHSA-N	311.922	3.143	30	50	DGEA	
COc1ccc(CN(CCC#N)CCC#N)c(Br)c1	289375166	ASAVBZIGSAMRFD-UHFFFAOYSA-N	322.206	3.087	30	50	DGEA	
C=C(COc1ccc(-c2noc(CCCC)n2)cc1)C(=O)O	2325860496	JUGFONZBQFSXPS-UHFFFAOYSA-N	302.330	3.099	30	50	DGEA	
CC(C)(C)NCc1c(F)cccc1B1OC(C)(C)C(C)(C)O1	170007451	WKVQWIHIRADIGV-UHFFFAOYSA-N	307.218	3.013	30	50	DGEA	
CC1(C)OB(c2ccc(F)c(CN3CCCCC3)c2)OC1(C)C	170009931	GTPAMTPXCIQFKL-UHFFFAOYSA-N	319.229	3.111	30	50	DGEA	
Cc1cc2c(cc1C)[C@@H](C(=O)Nc1nn(C(C)C)cc1C#N)CO2	186212574	DGOXFQDNGFPJDR-HNNXBMFYSA-N	324.384	3.067	30	50	DGEA	
CCCOC(=O)c1c(NC(=O)CC#N)sc2c1CC[C@H](C)C2	5468813	UYNDDSASGTUTGK-JTQLQIEISA-N	320.414	3.292	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2CCC[C@@H]2Cc2ccccn2)N=N1	2325886078	KGUNDGNCQZJDKS-WBVHZDCISA-N	324.428	3.265	30	50	DGEA	
C[C@@H]1CCc2ccccc2[C@@H]1N/C(O)=N/[C@H]1CCn2ccnc2C1	330197220	RMQSFXLSIGHBIO-QIIPPGSGSA-N	324.428	3.025	30	50	DGEA	
CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O	42764670	MGGGOCSKDLGISA-PTZVLDCSSA-N	323.433	3.074	30	50	DGEA	in-vitro
C=CCC(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12152941	YOFYCECJSVAXGC-HNNXBMFYSA-N	308.381	3.053	30	50	DGEA	
O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	15722605	IPFFMHGEFIYPQU-SREVYHEPSA-N	312.281	3.132	30	50	DGEA	
Cc1ccc(C)c(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)c1	18088937	SVCGCXGJXOGHDG-ZCXUNETKSA-N	316.426	3.001	30	50	DGEA	
O=C([C@@H]1CO1)N1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1	1875372260	BENDPMCIMCFUKQ-IRXDYDNUSA-N	313.784	3.365	30	50	DGEA	
C=CCOc1c(Br)cc(/C=N/O)cc1OCC	2988049	BXDSNVDDCYESMA-RIYZIHGNSA-N	300.152	3.221	30	50	DGEA	
Cc1ccc2c(c1)/C(=N\Nc1cccc3cccnc13)C(=O)N2C	4751117	DTGZSPDYHFHXOD-RELWKKBWSA-N	316.364	3.336	30	50	DGEA	
COc1cc(-n2ccnc2-c2cc(C#CCO)cs2)ccc1C	67690656	FLKRNPHSHQLYIQ-UHFFFAOYSA-N	324.405	3.262	30	50	DGEA	
CCn1ccnc1[C@H]1CCCCN1C(=O)c1cc(C#N)oc1C	280884272	BBDGGEDHOSSLBQ-OAHLLOKOSA-N	312.373	3.044	30	50	DGEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)C[C@H]3O[C@@]312	257357990	RDZRMCWJXAYYAO-WGWJWQQSSA-N	300.398	3.219	30	50	DGEA	
CCc1nc(C)c(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)[nH]1	67908931	VHESXDBYXIKBFX-UHFFFAOYSA-N	319.368	3.169	30	50	DGEA	
Cc1c(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc(C#N)n1C	426472747	MOXJWMOIGRXKGH-CQSZACIVSA-N	309.413	3.265	30	50	DGEA	
N#Cc1cc(N[C@H](c2nccs2)C2CC2)ccc1[N+](=O)[O-]	166892761	PVVHDYXMYPSMOC-ZDUSSCGKSA-N	300.343	3.486	30	50	DGEA	
NC(=O)c1cccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	297341	BGFHPDKOGQPOCJ-CAOOACKPSA-N	303.705	3.098	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1	4842723	BGZCWQJKDLODBU-UHFFFAOYSA-N	310.353	3.462	30	50	DGEA	
COc1cc(Oc2ccc(C#N)cn2)ccc1CN1CCCC1	67587114	VGAUGNUGHCBBLZ-UHFFFAOYSA-N	309.369	3.350	30	50	DGEA	
Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)oc1C	67804534	OCLKIPSOYBVFBC-SMDDNHRTSA-N	308.385	3.104	30	50	DGEA	
CC1(C)OB(c2c(OCC3CC3)ccc(F)c2F)OC1(C)C	170018646	VNUYFKCYVFSIKC-UHFFFAOYSA-N	310.149	3.053	30	50	DGEA	
COCc1c(C#N)c(Nc2ccc(F)cc2)nc(C)c1[N+](=O)[O-]	4709457	WYDKFSVWMJZEHW-UHFFFAOYSA-N	316.292	3.199	30	50	DGEA	
N#Cc1cccc([C@H]2CN(C(=O)c3ccoc3Cl)CCO2)c1	365450977	MFMUPQORINSAHZ-CQSZACIVSA-N	316.744	3.018	30	50	DGEA	
Cc1cc(C)n(C[C@H](C)N2CCC(C#N)(c3ccccc3)CC2)n1	1506409798	TVLPAZJOYNABLX-SFHVURJKSA-N	322.456	3.446	30	50	DGEA	
CC1(C)OB(c2cc(Cl)ncc2C(F)(F)F)OC1(C)C	208394857	RSFBRSNYUZUDAM-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
CC1=CC(=O)C(C(C)C)=C/C1=N\S(=O)(=O)c1ccc(C)cc1	452705	YQCGNLFNNVNLAK-FBMGVBCBSA-N	317.410	3.236	30	50	DGEA	
Oc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(O)c1	1307729	FZOSBVTXMFUPRU-CXUHLZMHSA-N	318.402	3.282	30	50	DGEA	
C=C[C@@](C)(C[C@@H]1C[C@H]2CC[C@H]1C2)OC(=O)CCN1CCCC1=O	225409757	IUMLVNOKWAQRPJ-FPXQBCRKSA-N	319.445	3.313	30	50	DGEA	
C=CC[C@@H](CC)NC(=O)Nc1ccccc1O[C@@H]1CCOC1	282099334	ZBNSVRMFDWSRST-ZIAGYGMSSA-N	304.390	3.331	30	50	DGEA	
COc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1OC	2316236	JXPMDZKRMYYJRY-UHFFFAOYSA-N	324.380	3.260	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccco1	239165332	NYTPKMNDCPIZLZ-UHFFFAOYSA-N	304.762	3.362	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	253498859	ACNBXXRHGDEKMY-OHFNBNKZSA-N	312.453	3.450	30	50	DGEA	biogenic
C[C@H](NC(=O)Nc1cccc(C#N)c1)c1nncn1C1CCCC1	299794253	LGPWJXHVLXWGLG-LBPRGKRZSA-N	324.388	3.148	30	50	DGEA	
Cc1noc([C@H]2CCN(c3ccc(C(F)(F)F)c(C#N)c3)C2)n1	590717907	OHLLBHCQTWWBFT-JTQLQIEISA-N	322.290	3.262	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)Cc2ccc3cc[nH]c3c2)N=N1	2325886377	UDKGERUQEYFBES-UHFFFAOYSA-N	308.385	3.482	30	50	DGEA	
CC#Cc1ccc(COC(=O)Cc2ccc(OC)c(F)c2)cc1	225689489	UCIOPZTYSGUSDA-UHFFFAOYSA-N	312.340	3.492	30	50	DGEA	
C=CCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1	2776949	CHJJSBHHHJYPQD-UHFFFAOYSA-N	321.730	3.125	30	50	DGEA	
CC(C)=NOc1cc(NC(=O)c2ccco2)cc([N+](=O)[O-])c1	4652088	RIXPFGBGYWNBSU-UHFFFAOYSA-N	303.274	3.215	30	50	DGEA	
N#CC1(c2ccccc2)CC(NC[C@@H](O)c2ccccc2F)C1	126113576	HKOZRVJSFQTSQQ-ZCDLSOSASA-N	310.372	3.073	30	50	DGEA	
Cc1cc(C(=O)N(CCC#N)Cc2cccnc2)c(F)cc1F	176191522	CZQVAPRLIUDXSZ-UHFFFAOYSA-N	315.323	3.224	30	50	DGEA	
N#C[C@@H]1CCCN(Cc2ccc(OCc3ccccn3)cc2)C1	97785545	RNSOVEFKNRZMJJ-KRWDZBQOSA-N	307.397	3.396	30	50	DGEA	
CC(=O)O/N=C1\C=C(Nc2ccc(C)cc2)C(=O)c2ccccc21	257540353	GVTBDVPUCVKNCP-HEHNFIMWSA-N	320.348	3.455	30	50	DGEA	
Clc1ccc(C#CCNc2ccc(-n3cncn3)cc2)cc1	154740260	XLFULNHDDNYLFP-UHFFFAOYSA-N	308.772	3.384	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H](C)c2cc(C)cnc2F)N=N1	2325892826	IFLIUVMOODCJRG-GFCCVEGCSA-N	302.353	3.062	30	50	DGEA	
Cc1cc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)cc1	3131058	RMMSEILYIXMBOX-GFCCVEGCSA-N	305.195	3.489	30	50	DGEA	
C=CCc1cc(C)ccc1OCCCCN1CCN(C)CC1	20118211	GQMVVRUTEPRJJO-UHFFFAOYSA-N	302.462	3.130	30	50	DGEA	
C=C(C)CN(C)Cc1ccc(C(=O)Nc2nnc(C)s2)cc1	65463869	WFVHOIMZMGGCQH-UHFFFAOYSA-N	316.430	3.107	30	50	DGEA	
O/C(Cc1csc(-c2ccccn2)n1)=N/CC1(CF)CC1	328593401	SSYRBEXKQPECSZ-UHFFFAOYSA-N	305.378	3.454	30	50	DGEA	
Cc1ccc(NC(=O)N[C@@H](C)c2nc(C(C)C)no2)cc1C#N	299793052	IERMILXRPGGBCD-NSHDSACASA-N	313.361	3.256	30	50	DGEA	
Cc1ccc2ncc(C(=O)N(CCC#N)CC3CC3)c(O)c2c1	170594491	YAFBKFNUUXGTBH-UHFFFAOYSA-N	309.369	3.015	30	50	DGEA	
C=CCOc1ccccc1/C=N/NC(=S)NC1CCCCC1	4210757	ZCBOVCFZTXRFDA-QGOAFFKASA-N	317.458	3.382	30	50	DGEA	
Cc1ccccc1[C@@H](O)CN1CCC(c2ccc(C#N)cn2)CC1	879026462	ICCUGZPHFBAVOW-FQEVSTJZSA-N	321.424	3.175	30	50	DGEA	
CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1	6760408	VVADUDMEGWBKLM-UHFFFAOYSA-N	319.430	3.489	30	50	DGEA	
C=CCOc1ccc(CN2CCCC[C@@H]2C(=O)O)cc1Cl	263417544	NUALCSZDKJOIHL-CQSZACIVSA-N	309.793	3.344	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3ccncc3)C2)N=N1	952879233	BYKZYSVELRLGQH-MRXNPFEDSA-N	310.401	3.143	30	50	DGEA	
C#CCCN(C(=O)c1sc2cncn2c1C)C1CCCC1	2325798134	PTEKVABDSRUODT-UHFFFAOYSA-N	301.415	3.112	30	50	DGEA	
CN(C)c1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N	1393440	XEIKRTHXXYYVCT-UHFFFAOYSA-N	301.353	3.143	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC	5124993	GGMKKMHAXFYCRV-ZZXKWVIFSA-N	312.321	3.329	30	50	DGEA	biogenic,in-vitro
N#Cc1c(-c2cccn2-c2ccccn2)cc(C2CC2)nc1N	67725682	HRWNVNSDXKLEFU-UHFFFAOYSA-N	301.353	3.266	30	50	DGEA	
CC(=O)c1ccc2c(c1)CCN(c1nc(C)ccc1C#N)CC2	253420580	LITYUCCIECXJKL-UHFFFAOYSA-N	305.381	3.070	30	50	DGEA	
COC(=O)c1ccc([C@@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)cc1	642815008	RFXMYRFJZANTGE-KBPBESRZSA-N	302.179	3.423	30	50	DGEA	
N/C(=N\OC(=O)CSc1ccccc1)c1ccc(Cl)cc1	4985984	YTWCFDREYZEJNX-UHFFFAOYSA-N	320.801	3.296	30	50	DGEA	
CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1	7051600	LLCRJHHDYOHSDV-UHFFFAOYSA-N	313.382	3.083	30	50	DGEA	
C=CC[C@]1(CO)CCCN(C(=O)c2cc(F)ccc2Cl)C1	91997296	CXBRIGXVGKVWSH-INIZCTEOSA-N	311.784	3.270	30	50	DGEA	
COc1ccc2c(c1)CC[C@H]([C@@H]1CCC(=O)[C@@]1(C)CC=O)C2=O	252516509	SZHLXKSGZMPRPE-GJYPPUQNSA-N	314.381	3.015	30	50	DGEA	
N#Cc1cnccc1COC(=O)[C@@H]1CC[C@H]1c1ccc(F)cc1	860145848	BWUOJZDDNWTQQV-DLBZAZTESA-N	310.328	3.329	30	50	DGEA	
CC[C@@H]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1	1506400689	XHKXHDWUZMPNHH-MRXNPFEDSA-N	313.441	3.461	30	50	DGEA	
CC(C)c1ccc(C#N)c(N(C)CC[C@H](C)N2CCCC2)n1	1529172973	KGPFLIGMEZNUIF-HNNXBMFYSA-N	300.450	3.387	30	50	DGEA	
C=CCn1cc(CN(CCCO)Cc2ccc(C)s2)c(C)n1	55244263	AZIBNMIRQJCYIR-UHFFFAOYSA-N	319.474	3.132	30	50	DGEA	
C=CCN(Cc1cccnc1)Cc1coc2ccccc2c1=O	65455769	CXTVFUBZIACZCB-UHFFFAOYSA-N	306.365	3.376	30	50	DGEA	
CC[C@H]1OCCC[C@@H]1C(O)=Nc1cccnc1-c1cnn(C)c1	330281006	TZUCNPYZYVWTGX-DZGCQCFKSA-N	314.389	3.275	30	50	DGEA	
COc1ccccc1C/N=C(/S)NCc1ccc(F)cc1	7351704	PMIASQGHQQFWFU-UHFFFAOYSA-N	304.390	3.410	30	50	DGEA	
O/C(=N/[C@H]1C[C@H](c2ccccc2)C1)N[C@H]1COc2ccccc2C1	328601087	DXUNRCOQNMSGTM-KZNAEPCWSA-N	322.408	3.440	30	50	DGEA	
N#Cc1cccc([C@@H]2CN(C(=O)c3ccoc3Cl)CCO2)c1	365450976	MFMUPQORINSAHZ-AWEZNQCLSA-N	316.744	3.018	30	50	DGEA	
CN(Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCOC(C)(C)C1	823668488	XNPBBRYPWSAPIO-CQSZACIVSA-N	321.486	3.260	30	50	DGEA	
C=C(C)C(C)(C)C(=O)N[C@H]1CCOC[C@@H]1Oc1cccc(F)c1	1565526933	IBHUZKXOMYJIFI-HOTGVXAUSA-N	321.392	3.081	30	50	DGEA	
N#CC1(c2nc([C@H]3COc4ccccc4O3)no2)CCCCC1	270740102	HVQZSDBCXGQXSI-CQSZACIVSA-N	311.341	3.308	30	50	DGEA	
N#Cc1ccnc(N2CCC3(CC2)OCCc2sccc23)c1	1704312031	XOOUFWNGHBHLBW-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
COc1ccc(/C=N/O)cc1COc1ccc(NC(C)=O)cc1	13111905	VUXMHRFKJSNYGO-VCHYOVAHSA-N	314.341	3.041	30	50	DGEA	
NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	13468722	WANZGLAKGVXPBT-MDZDMXLPSA-N	300.745	3.247	30	50	DGEA	
CC1(C)OB(c2cc3cccc(Br)c3[nH]2)OC1(C)C	169746276	KGWJGQUTNNLURY-UHFFFAOYSA-N	322.011	3.230	30	50	DGEA	
OC(CN1CCCc2ccccc2C1)=Nc1ccc2c(c1)OCO2	329040564	OFTAVXFWKQAMAP-UHFFFAOYSA-N	324.380	3.452	30	50	DGEA	
COc1cccc(/C=C/C(=O)c2cn3c(n2)CCCC3)c1OC	806563885	CDNTUVXLXOHHLE-MDZDMXLPSA-N	312.369	3.133	30	50	DGEA	
C#CCCC1(CCNC(=O)[C@@H](C)Cn2ccc3ccccc32)N=N1	1875381050	IPFHWUHSCKTOHD-HNNXBMFYSA-N	322.412	3.359	30	50	DGEA	
C(#Cc1cccc(C#CCN2CCCCC2)c1)CN1CCCCC1	978050	RVBHDEBWYXHBDR-UHFFFAOYSA-N	320.480	3.361	30	50	DGEA	
CCO/C=C(\C(=O)c1ccccc1)S(=O)(=O)c1ccccc1	3121861	VDUZWGNNFSJSTP-DTQAZKPQSA-N	316.378	3.221	30	50	DGEA	
Cc1ccc([C@@H](C2=C(O)CCCC2=O)C2C(=O)CCCC2=O)o1	103553157	PFBRWSLMCTYVMH-GOSISDBHSA-N	316.353	3.175	30	50	DGEA	
CC1(C)OB(c2cc(F)c(F)cc2OCC2CC2)OC1(C)C	169964441	TVDPVJZHYPPVSB-UHFFFAOYSA-N	310.149	3.053	30	50	DGEA	in-vitro
C=CCNc1ncnc2sc(C(=O)NCCCC)c(C)c12	12042740	JWFFQIOAKLBDGB-UHFFFAOYSA-N	304.419	3.128	30	50	DGEA	
Cc1cc(C(=O)NC2(c3cccc(F)c3)CCC2)ncc1C#N	592677453	WPVYSJAACQHUTG-UHFFFAOYSA-N	309.344	3.210	30	50	DGEA	
C=CCNC(=O)[C@H]1CCCN1Cc1cc2cc(Cl)ccc2[nH]1	2325788590	QPSWSOYJXVVESX-MRXNPFEDSA-N	317.820	3.088	30	50	DGEA	
N#C[C@@H]1CC[C@H](N2CCC(CN3CCc4ccccc43)CC2)C1	225677747	QWVWECKROXZVOQ-MJGOQNOKSA-N	309.457	3.453	30	50	DGEA	
N#Cc1cccc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)n1	95381322	LDJBGGWSTGFNOO-IEBWSBKVSA-N	318.424	3.054	30	50	DGEA	
C[C@H](CNC1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1	225583506	UJBBGBQRNCGEFV-MRXNPFEDSA-N	320.440	3.315	30	50	DGEA	
CC#CC(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1	856526576	WWJWZZMQJCLEBD-UHFFFAOYSA-N	323.371	3.012	30	50	DGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C)cc2)cc1	9110450	NSHFFCBYMFOOKD-INIZCTEOSA-N	307.349	3.169	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1	4869167	OWANIFIGIVVHAA-UHFFFAOYSA-N	311.337	3.275	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3nc(C)c(C)s3)C2)n1	328622903	ITEIKBLOCDPMHT-CYBMUJFWSA-N	319.434	3.011	30	50	DGEA	
C=C[C@@](C)(CC)C(=O)N1CCC[C@@H](c2noc(C3CC3)n2)C1	276046910	XIHTZJAUVFQAGJ-DYVFJYSZSA-N	303.406	3.255	30	50	DGEA	
Cc1cc(C(=O)N(C)c2cc(C#N)ccn2)c2nccc(C)c2c1	225462527	CHQIFHYIYBSJSH-UHFFFAOYSA-N	316.364	3.395	30	50	DGEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@]1(O)CCC2=O	39386763	XEYANIGWTWXVBC-BSWVEEBUSA-N	302.414	3.202	30	50	DGEA	
CO/N=C/C(=N\Nc1ccc(C)cc1)C(=O)c1ccc(F)cc1	5217513	OBFMOGBALMNZJI-BRRLLNCPSA-N	313.332	3.417	30	50	DGEA	
COC(=O)c1c(NC(=O)CC#N)sc2c1CCCCCC2	5526385	IHJPOGIUUOWECP-UHFFFAOYSA-N	306.387	3.046	30	50	DGEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC	13113870	JLHPXEGAJQVERF-YBFXNURJSA-N	323.352	3.365	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C\c3ccc(F)cc3)CC2)cc1	19772987	JSFJSPDHLOVZJE-STZFKDTASA-N	311.404	3.286	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(C#N)(CCC=C)CC2)N=N1	1875368743	NFSMRPXBKQJKTC-UHFFFAOYSA-N	312.417	3.441	30	50	DGEA	
Cc1cnn(C2CCN(C(=O)[C@@H](C)c3cccc(C#N)c3)CC2)c1	2325737079	XHQPJDZAFDZNKZ-HNNXBMFYSA-N	322.412	3.030	30	50	DGEA	
CC(=O)N1CC(=O)C2=Cc3ccccc3[C@H](c3ccccc3)[C@H]2C1	3131413	HFFFAUCINSYPLU-FPOVZHCZSA-N	317.388	3.263	30	50	DGEA	
Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1	3995755	XDAMNXBOSSTXSW-KRWDZBQOSA-N	310.378	3.235	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N[C@H](CC)c2cnn(C)c2)cc1	55153514	USGRBGRZDWXEDU-QGZVFWFLSA-N	313.401	3.256	30	50	DGEA	
N#C[C@H](NC(=O)[C@@H]1CCN(C2CCCCC2)C1)C1CCCCC1	177060653	MHAOGUJMSMPEPS-AEFFLSMTSA-N	317.477	3.230	30	50	DGEA	
C#C[C@H]1CCC[C@@H](CNC(=O)c2ccc(N(C)C(=O)C=C)cc2)C1	1875373740	NJSBSIDBBNFJJN-JKSUJKDBSA-N	324.424	3.005	30	50	DGEA	
N#CCC[C@H](C#N)CN1CCC(c2ncccc2Cl)CC1	375932585	MQSNXPQAVUPRJR-CYBMUJFWSA-N	302.809	3.358	30	50	DGEA	
N#Cc1c(-c2cccn2-c2ncccn2)cc(C2CCC2)nc1N	71730348	ALFDLPIGXGZYDX-UHFFFAOYSA-N	316.368	3.051	30	50	DGEA	
CC1(C)OB(c2cc(SC(F)(F)F)ccc2O)OC1(C)C	169955713	DBUIXVMIMKAYNA-UHFFFAOYSA-N	320.141	3.303	30	50	DGEA	
CS[C@@H](C)C/N=C(/O)NC[C@H]1CCO[C@@H]1c1ccccc1	328630296	PTDKGUGVRGOZMZ-NWANDNLSSA-N	308.447	3.019	30	50	DGEA	
N#Cc1ccc(CNC(=O)NCCc2cccc3[nH]ccc23)cc1	253398773	ZTRWYPUISDLJLJ-UHFFFAOYSA-N	318.380	3.081	30	50	DGEA	
Fc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1	459592	LRFVPBTWRQWMIW-LSFURLLWSA-N	319.343	3.302	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C	4857100	GYNZLFANCLWAPV-ZIAGYGMSSA-N	316.401	3.125	30	50	DGEA	
C#CCSc1nc2ccccc2c2nc(-c3ccncc3)nn12	9477272	RFEWEKHOFSKZLL-UHFFFAOYSA-N	317.377	3.065	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N(C)[C@@H](C)c2ccncn2)c1	55326481	ICGLHNITFZAHNC-AWEZNQCLSA-N	311.385	3.265	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1ccc(F)cn1	328616833	CCOIGJJUJIONNI-SNVBAGLBSA-N	320.393	3.432	30	50	DGEA	
C=CC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	170172087	DXJZZRSMGLGFPW-UHFFFAOYSA-N	300.477	3.343	30	50	DGEA	
Cc1ncc(CO)c(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)c1O	253416185	ROTTUNFHXYJVGZ-RLPRLYJVSA-N	315.417	3.209	30	50	DGEA	
Cn1c(C(=O)/C=C/c2ccc3c(c2)OCO3)nc2ccccc21	5387395	QLGQOUVMKNUCNU-SOFGYWHQSA-N	306.321	3.198	30	50	DGEA	
Cc1cc(C(=O)NC2(c3ccccc3F)CCC2)ncc1C#N	592691498	VATHFYDOFNNNHS-UHFFFAOYSA-N	309.344	3.210	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cc(F)ccc1F	4100880	HYPZMDYXVOEUSD-LLVKDONJSA-N	305.324	3.212	30	50	DGEA	
C=CCn1c(N)c(C(=O)OCCCC)c2nc3ccccc3nc21	3000040	OCIRAEXYFDBQCH-UHFFFAOYSA-N	324.384	3.310	30	50	DGEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4096671	WSCUHXPGYUMQEX-KCZNZURUSA-N	302.414	3.058	30	50	DGEA	endogenous,in-man
C=CCN(CC=C)S(=O)(=O)c1cc(Cl)ccc1OCC	16652498	VLPLDSQEGVQMHD-UHFFFAOYSA-N	315.822	3.101	30	50	DGEA	
Cc1cccc(CS(=O)(=O)Nc2ccc(CC#N)cc2)c1	16579177	DKWDCRGWXWZVMJ-UHFFFAOYSA-N	300.383	3.003	30	50	DGEA	
O=C(C#Cc1ccccc1)Nc1ccccc1Br	6742413	VZYAUNQOWAZULP-UHFFFAOYSA-N	300.155	3.439	30	50	DGEA	
COc1ccc(N/C(S)=N/c2cc(C)ccn2)c(OC)c1	8682461	KRSORPCRAASEDE-UHFFFAOYSA-N	303.387	3.437	30	50	DGEA	
C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc3c(c2)OCCCO3)C1	172310027	KYKPTFGZUADSRE-SCLBCKFNSA-N	314.385	3.050	30	50	DGEA	
CN(C1CCC(C)(C)CC1)S(=O)(=O)c1ccc(C#N)s1	230343224	IJUJSCQYYOXBBT-UHFFFAOYSA-N	312.460	3.209	30	50	DGEA	
C[C@@]1(C(=O)Nc2nc(-c3cccc(C#N)c3)cs2)CCOC1	332112196	GJKLQWZIFACMRZ-MRXNPFEDSA-N	313.382	3.047	30	50	DGEA	
C=CCOC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C	2905649	HTCWYXBLVQGBKD-UHFFFAOYSA-N	324.332	3.363	30	50	DGEA	
CC1=C2C=C[C@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@H]3[C@H]2CCC1=O	254789909	CHXMDDINELXENP-DGELNIIYSA-N	316.441	3.016	30	50	DGEA	
C(=NNC1=NN=C(c2ccccc2)CS1)c1cccs1	252679170	IXWIZRQTXSMNRH-UHFFFAOYSA-N	300.412	3.179	30	50	DGEA	
CCOC(=O)[C@@H](C#N)[C@]1(c2ccc(F)cc2)CCOC(C)(C)C1	360049	AKKZDKYRMLSGJP-CRAIPNDOSA-N	319.376	3.355	30	50	DGEA	
N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)c1	318446089	OWZQPKJOGIRRQU-KBAYOESNSA-N	302.393	3.213	30	50	DGEA	
N#CC[C@H]1CCN(C(=O)CCc2ccccc2C(F)(F)F)C1	1875297326	LJIPZYJTGIPOOR-LBPRGKRZSA-N	310.319	3.400	30	50	DGEA	
COc1ccc(-c2cn(Cc3cccc(C#N)c3)nn2)c(F)c1	2325820876	ZVUOZBUJMWIKJT-UHFFFAOYSA-N	308.316	3.013	30	50	DGEA	
CCC(CC)COCCOS(=O)(=O)c1ccc(C)cc1	2170793	CTOLZWNZGGJWBA-UHFFFAOYSA-N	300.420	3.153	30	50	DGEA	
C=C/C(O)=N/[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1	328597676	IPJMTSREWREKPZ-KRWDZBQOSA-N	308.381	3.403	30	50	DGEA	
COC(=O)[C@H](C)c1cccc(N=C(O)[C@@H]2CCCCC(O)=N2)c1	328600579	YTKURHGTGWNSKQ-RISCZKNCSA-N	318.373	3.450	30	50	DGEA	
N#CC#Cc1ccc(NC(=O)O[C@@H]2[C@H]3CCC#CCC[C@H]32)cc1	257355105	LVFLVSUFJDGHRN-PIIMJCKOSA-N	304.349	3.302	30	50	DGEA	
C=CCCC(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F	12701745	URDKQIYPCLUFBT-HNNXBMFYSA-N	313.376	3.471	30	50	DGEA	
CN(C)c1ccc(/C=C/C=N/N=C2/C(=O)Nc3ccccc32)cc1	2321570	ZPWSXCXGLIMTJH-VDIBOKMOSA-N	318.380	3.193	30	50	DGEA	
COc1cccc([C@H](C#N)NC(=O)/C=C(\C)C(C)(C)C)c1OC	222077613	AMRRRGWMKIZKEX-WONIAPNHSA-N	316.401	3.377	30	50	DGEA	
COc1ccc(OC)c([C@@H]2CCCN2c2nc(C)cc(C#N)n2)c1	367712600	LMTFTVWHSZPOQM-INIZCTEOSA-N	324.384	3.015	30	50	DGEA	
Clc1ccccc1C=NNc1nc2ccccc2n2cnnc12	252678909	HNGMTAVPVNQMFE-UHFFFAOYSA-N	322.759	3.377	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)c(N2CC[C@](O)(C(F)(F)F)C2)c1	170083623	VNTLEXZOTFGTIU-LLVKDONJSA-N	324.224	3.081	30	50	DGEA	
Oc1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1	435371	OQQNXFILAVXUHH-CPNJWEJPSA-N	315.804	3.202	30	50	DGEA	
C[C@@H](C#N)N(C)C(=O)c1cc(-c2ccccc2C(F)(F)F)on1	297737771	GQIYFVYDNYYFIL-VIFPVBQESA-N	323.274	3.344	30	50	DGEA	
N#C[C@@H]1CCCN(C(=O)c2cccc(-c3ccncc3F)c2)C1	299787413	WUPCBVFJGFOHEO-ZDUSSCGKSA-N	309.344	3.263	30	50	DGEA	
C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1CCC[C@@H](C(=O)O)C1	630293197	MESYRRXRKHACLO-DLBZAZTESA-N	315.413	3.482	30	50	DGEA	
CCCCCCCOc1ccc([C@]2(C)NC(=O)NC2=O)cc1	2836030	YOQXFIJVEOBJTJ-KRWDZBQOSA-N	304.390	3.090	30	50	DGEA	
CC[C@H](CN(C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1	426409178	BYZPJTDWKMCPTL-LJQANCHMSA-N	321.424	3.295	30	50	DGEA	
C=CC[C@H]1N(C(=O)c2cccc(-n3cncn3)c2)CCCC1(C)C	332266578	FVRVMTDMOUTKSN-QGZVFWFLSA-N	324.428	3.474	30	50	DGEA	
Cc1ccccc1[C@H](O)CN1CCC(c2ccc(C#N)cn2)CC1	879026463	ICCUGZPHFBAVOW-HXUWFJFHSA-N	321.424	3.175	30	50	DGEA	
N#C[C@@H]1CCCN(CCC(=O)Nc2ccc(F)c(Cl)c2)C1	244724229	MQFTZOKKNKDKQD-NSHDSACASA-N	309.772	3.043	30	50	DGEA	
C=CCc1cccc2cc(C(N)=O)c(=Nc3ccccc3)oc12	252666533	BUEUKNYYHRRURB-UHFFFAOYSA-N	304.349	3.493	30	50	DGEA	
Cn1c([C@@H]2CCCN2Cc2ccc(C#N)o2)nc2c1CCCC2	275527299	LOYCLLQVJAXRTF-KRWDZBQOSA-N	310.401	3.101	30	50	DGEA	
CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O	2011646	GHHZELQYJPWSMG-UHFFFAOYSA-N	321.996	3.112	30	50	DGEA	in-vivo
COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1OC	4167332	BBWCRHGEYHOVSR-UHFFFAOYSA-N	308.357	3.027	30	50	DGEA	
C#Cc1cccc(NCc2ccc(NC(=O)OC(C)(C)C)nn2)c1	864085917	CNUFYBNTYCILCF-UHFFFAOYSA-N	324.384	3.417	30	50	DGEA	
N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=N)N1CCCCC1	60287	WXUFPDZAQYFJSU-LPMZWTLGSA-N	323.322	3.460	30	50	DGEA	
N#Cc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1	15011711	WZZBTNBJZWVOCQ-XNTDXEJSSA-N	305.362	3.450	30	50	DGEA	
C=CCN(C)C(=O)c1coc(COc2ccc(F)cc2Cl)n1	67954254	XAWDYMJMVMKKGD-UHFFFAOYSA-N	324.739	3.304	30	50	DGEA	
CC(C)(C)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F	170007481	YMQWAGQDDSRKHT-UHFFFAOYSA-N	307.218	3.013	30	50	DGEA	
C[C@H](C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1cccs1	328641831	YBMGVPVFIHFTOI-OSAQELSMSA-N	319.430	3.319	30	50	DGEA	
CCn1nncc1/C(O)=N/[C@@H]1CCCOc2c(Cl)cccc21	328957012	JHLZAPLHISKXEC-GFCCVEGCSA-N	320.780	3.170	30	50	DGEA	
C=CCc1cccc2cc(C(=O)NCc3ccccc3)c(=O)oc12	281321	NNDAIDNTYDSROJ-UHFFFAOYSA-N	319.360	3.452	30	50	DGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCc1cccs1	100638977	FGTPFXYLDRMZOT-UHFFFAOYSA-N	311.406	3.437	30	50	DGEA	
CCCCNCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F	170008845	VNOLRTYVYWPWRW-UHFFFAOYSA-N	307.218	3.015	30	50	DGEA	
Brc1ccc(C#CI)cc1	136404302	HSDYNLNDWWCMOL-UHFFFAOYSA-N	306.928	3.193	30	50	DGEA	
N#Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)nc1	132475444	WQUOBQGSPBTBLA-UHFFFAOYSA-N	309.222	3.363	30	50	DGEA	
C[C@@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nnnn1C	189798642	YEEVGINQUXEDLD-GFCCVEGCSA-N	320.356	3.047	30	50	DGEA	
C=CCSc1nc(O)c(CC)c(=O)n1-c1ccccc1C	16662304	DPRJWMXZGPWCGT-UHFFFAOYSA-N	302.399	3.087	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC[C@@H](CC(F)(F)F)C2)N=N1	952881736	PPNDZAPGJPZZBE-NSHDSACASA-N	301.312	3.143	30	50	DGEA	
CS[C@H](C)C/N=C(/O)NC[C@H]1CCO[C@@H]1c1ccccc1	328630295	PTDKGUGVRGOZMZ-BPLDGKMQSA-N	308.447	3.019	30	50	DGEA	
Cc1ccc(C#N)cc1OC[C@@H](O)CN(C)[C@H](C)c1ccccc1	1875378759	DMKHJXUKKVNYOB-APWZRJJASA-N	324.424	3.299	30	50	DGEA	
C#Cc1ccc(CN(Cc2c(C)nn(CC)c2C)C(=O)C=C)cc1	1875374378	MWABYRPHLXZDHM-UHFFFAOYSA-N	321.424	3.216	30	50	DGEA	
CCOC(=O)/C=C1/NC(c2ccccc2)=C(c2ccccc2)C1=O	106764228	HHKMNCWZVGIJDR-DTQAZKPQSA-N	319.360	3.174	30	50	DGEA	
C=C(C)[C@H](Sc1nnc(-c2ccccc2C)n1C)C(=O)OC	1615571250	HJRVNPLYZKGYIP-ZDUSSCGKSA-N	317.414	3.000	30	50	DGEA	
COc1cccc(OC2CN(c3nc(C(C)C)ccc3C#N)C2)c1	1529168068	WQHZCPGSIZEXSI-UHFFFAOYSA-N	323.396	3.353	30	50	DGEA	
CC(C)c1nnc(/N=C(\O)CN2CCc3ccccc3C2)s1	19855060	IRIDTIAWDIWAJM-UHFFFAOYSA-N	316.430	3.308	30	50	DGEA	
CS(=O)(=O)c1ccc(N/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)cc1	1875391285	XNSMTMLGIOKXNZ-ILFYCYAHSA-N	318.442	3.314	30	50	DGEA	
Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)ccc1F	67446710	JZKYJANLPKXGOK-BLLLJJGKSA-N	322.387	3.341	30	50	DGEA	
C=CCC1(C(=O)NCC[C@H](OCC)C2CCCC2)CCOCC1	424705508	KLNOSAUVZZPTMN-KRWDZBQOSA-N	323.477	3.461	30	50	DGEA	
N#C[C@H]1CCC[C@H](N[C@@H]2CCO[C@H]2c2ccc(F)c(F)c2)C1	601287443	IXJQOESQKFWJHQ-BHADISHBSA-N	306.356	3.467	30	50	DGEA	
C[C@H]1CN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1	238901092	KUPXCJDQBRVMBU-LQKXBSAESA-N	323.396	3.431	30	50	DGEA	
N#Cc1ccc(N2CCC[C@H]2c2cccc3c2OCCO3)cn1	267400199	PHGJJJUFHFAIMO-INIZCTEOSA-N	307.353	3.066	30	50	DGEA	
CC#CC(=O)N1C[C@H](C)O[C@H](c2cccc(C(F)(F)F)c2)C1	293621488	DVKZZOFEFUJMQC-FZMZJTMJSA-N	311.303	3.017	30	50	DGEA	
N#CCC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@@H]5[C@H]6[C@H]7[C@H]1[C@@H]32	257355328	AHGBASBHMMGEBG-ISCRAPIESA-N	313.444	3.134	30	50	DGEA	
Cc1ccc([C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2N(C)C)cc1	1565528958	MJEAIDADDMVFKS-RTWAWAEBSA-N	319.452	3.396	30	50	DGEA	
O=c1c2c3c(sc2ncn1/N=C/c1ccccc1)CCCC3	324507	ISNUDAUTHOXMNQ-VXLYETTFSA-N	309.394	3.219	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCC3)cc2Cl)OC1(C)C	169936510	RENGUKGWLBTWKR-UHFFFAOYSA-N	321.657	3.235	30	50	DGEA	
CC1(C)OB(c2cccc3[nH]c(C(F)(F)F)cc23)OC1(C)C	203061558	XSXGMGRIKHCVRJ-UHFFFAOYSA-N	311.112	3.486	30	50	DGEA	
CC1CC(C#N)(C(=O)N2CC(C)(C)[C@H]2c2nccn2C2CC2)C1	952890761	BQBMDWMPTWDDAF-HZEYSBKDSA-N	312.417	3.067	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H]1CCCCCN1C	55359303	SEYCZHZPTXOQIL-SFHVURJKSA-N	316.445	3.084	30	50	DGEA	
COc1cccc(/C=N/Nc2nc3ccccc3nc2C)c1O	5030007	UWODNIIVJUSCTF-VCHYOVAHSA-N	308.341	3.098	30	50	DGEA	
CCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C#N	216632542	JUEFBLHTKLLXIO-UHFFFAOYSA-N	315.222	3.426	30	50	DGEA	
CCc1ccc(-c2cc(-c3cn(C)nc3C)nc(N)c2C#N)o1	71721629	RWMOTCNDHQUDFC-UHFFFAOYSA-N	307.357	3.067	30	50	DGEA	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)NCC	5482972	IHPXOAGPRIGVLH-UHFFFAOYSA-N	320.780	3.108	30	50	DGEA	
N#Cc1ccc2c(c1)N(C(=O)C(C1CCC1)C1CCC1)CC(=O)N2	333870710	PFCMKUZTNVWKTE-UHFFFAOYSA-N	323.396	3.060	30	50	DGEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=CC[C@@H]23)cc1	17054730	RUJXQYGKFDZVAC-NNYVVRLASA-N	318.442	3.214	30	50	DGEA	
Cc1cc(C)cc(C2=CCN(C(=O)C3(C#N)CCOCC3)CC2)c1	180310071	HMBSQSHQCQSESE-UHFFFAOYSA-N	324.424	3.240	30	50	DGEA	
CCOc1ccccc1N=CC1=S=C2SC=C(C)N2C1=O	367808587	KPSWZDYHMVNDQV-UHFFFAOYSA-N	318.423	3.231	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CC(C(F)(F)F)C3)C2)N=N1	952880793	LXSXIOBEQNGGFW-UHFFFAOYSA-N	313.323	3.143	30	50	DGEA	
N#Cc1c[nH]ccc1=NC(=O)c1csc2c1CCCCCC2	2325765166	OFTOJAMJRQPTLB-UHFFFAOYSA-N	311.410	3.348	30	50	DGEA	
C#CCCC1(CCOc2cc(Br)cnc2F)N=N1	2325891673	VBOGHZOBDMOQTE-UHFFFAOYSA-N	312.142	3.328	30	50	DGEA	
COc1cc(CO)cc(Cl)c1OCc1ccccc1C#N	470306	FTYJCVOLNSOSOC-UHFFFAOYSA-N	303.745	3.292	30	50	DGEA	
CN(C)c1ccc(-c2nn(-c3ccccc3)c(N)c2C#N)cc1	501767	ZESVZLRDEICIMJ-UHFFFAOYSA-N	303.369	3.059	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)c1cnc(C)nc1C	55072833	BQQCZVLXXIWXKI-UHFFFAOYSA-N	301.415	3.292	30	50	DGEA	
C=CCOc1ccccc1[C@@H](CC(=O)OC(C)(C)C)C(=O)OC	222375046	KFTZWULDFRCRSF-CQSZACIVSA-N	320.385	3.240	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(C(=O)C2(c3ccccc3F)CC2)C1	91943219	YSURJYIHTANQSP-GOSISDBHSA-N	317.404	3.035	30	50	DGEA	
CCOC(=O)c1cc(C(F)F)c(Br)cc1C#N	263623323	GNJDZXKJOBQYIA-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
Cc1cccc(C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1	13476745	LKCMSAMGWZYCRC-PUMYGXPMSA-N	323.421	3.159	30	50	DGEA	
C#CCCC1(CCNC(=O)[C@H](C)Cn2ccc3ccccc32)N=N1	1875381051	IPFHWUHSCKTOHD-OAHLLOKOSA-N	322.412	3.359	30	50	DGEA	
COC(=O)[C@@H]([C@@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]	2854313	XHMIIVKCSKHNFX-DLBZAZTESA-N	324.336	3.118	30	50	DGEA	
N#C[C@@H]1CCC[C@H](N[C@@H]2CCO[C@H]2c2ccc(F)c(F)c2)C1	248874521	IXJQOESQKFWJHQ-KVPRVUCYSA-N	306.356	3.467	30	50	DGEA	
C=CCN(C)Cc1cccc(C(=O)Nc2ccc(CCO)cc2)c1	65454813	FTZWSAQSBIOXEM-UHFFFAOYSA-N	324.424	3.092	30	50	DGEA	
N#Cc1c(-c2ccc3c(c2)OCCO3)cc(-c2ccco2)nc1N	67432639	MTZAHOVYTKKRQS-UHFFFAOYSA-N	319.320	3.234	30	50	DGEA	
CCOC(=O)c1cc(C#N)c(Br)cc1C(F)F	263623827	LBPFVEIJSYQHOL-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
CC(C)Nc1ccc(C(=O)N2CCCC(C)(C)[C@@H]2C#N)cn1	277619635	YTUCFEWKFMEMMK-AWEZNQCLSA-N	300.406	3.056	30	50	DGEA	
N#Cc1cn(Cc2ccc3ccccc3n2)c2ccccc2c1=O	170617973	VYLTUKYOELROLY-UHFFFAOYSA-N	311.344	3.470	30	50	DGEA	
Cc1nc(O)ccc1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328609975	GGNUPHNBEILXBS-RHSMWYFYSA-N	312.369	3.178	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1	4719725	CDCHBGAVEDMTJL-KRWDZBQOSA-N	311.381	3.218	30	50	DGEA	
C=CCn1cc(CNCc2ccccc2-n2ccnc2C)c(C)n1	55280861	USAXEENDHIJCRR-UHFFFAOYSA-N	321.428	3.161	30	50	DGEA	
CN(Cc1ccc(C#N)cc1)Cc1ccc(-n2cccn2)cc1	46528460	XOENJQVUOFEDNX-UHFFFAOYSA-N	302.381	3.376	30	50	DGEA	
C=CCc1ccc(OCCOCCNC(C)(C)C)c(OC)c1	5520683	PKNBRCGGJPVAPS-UHFFFAOYSA-N	307.434	3.207	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)c(C)c1	19791013	PGAHVLXOZSYDAQ-RCCKNPSSSA-N	307.441	3.455	30	50	DGEA	
CCC#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817612	BJTZLPKVPXKHCF-UHFFFAOYSA-N	312.488	3.109	30	50	DGEA	
COc1cccc(CN2CC[C@H](c3ccc(O)cc3)C2)c1C#N	2325801528	MCBDJEACTNXULP-HNNXBMFYSA-N	308.381	3.262	30	50	DGEA	
Cc1ccc([C@H](O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1	170007669	WXYFJLLWYIVXNX-SFHVURJKSA-N	324.229	3.376	30	50	DGEA	
O=S(=O)(OCC(F)(F)C(F)F)C1=Cc2ccccc2CC1	120819259	QQUBJJMYOWJUNY-UHFFFAOYSA-N	324.295	3.221	30	50	DGEA	
N#Cc1ccc(N2CCC[C@H](OCc3ccccc3F)C2)nc1	328589015	XNDKZUZMPRPGNE-INIZCTEOSA-N	311.360	3.278	30	50	DGEA	
Cc1nn(C(C)C)cc1CN1CCC[C@@]2(CCCCO2)[C@H]1C#N	253429370	CUADMBCLWKCFJL-MSOLQXFVSA-N	316.449	3.200	30	50	DGEA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CCC2=O	257357428	NYLSQMMWVJMFFO-ZKDNILIJSA-N	300.398	3.122	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(C)c([N+](=O)[O-])c2)SC1=S	2149126	PRTBBNGTFNBAGM-XYOKQWHBSA-N	320.395	3.290	30	50	DGEA	
C=CCOc1nc2ccc(C)cc2cc1CNC[C@H]1CCCO1	11786033	MDKUWNWUEHQKRJ-QGZVFWFLSA-N	312.413	3.377	30	50	DGEA	
Cc1nnc(C)n1/N=C/c1ccc(OCc2ccccc2)cc1	3141890	SUENQDYISCKJGX-XDHOZWIPSA-N	306.369	3.356	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCC2	19594738	CHKOXHFHMRVWBL-UHFFFAOYSA-N	307.353	3.200	30	50	DGEA	
C=CCc1cc(-c2nccn2Cc2cccnc2)cc(OC)c1O	67642006	MDUYQKDCIXLJEW-UHFFFAOYSA-N	321.380	3.436	30	50	DGEA	
CC(C)c1nnc([C@H]2CC23CCN(c2cccnc2C#N)CC3)o1	378021614	FLVZNLDHOONYSB-CYBMUJFWSA-N	323.400	3.234	30	50	DGEA	
C=C(C)C[C@@H](C)C(=O)Nc1ccc(OC)c(OCCOC)c1	170596789	BVYACEYWDSMJMC-CYBMUJFWSA-N	307.390	3.261	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/c2ccc(C)s2)CC1	232156	UXFMUNUHVASOAH-QGOAFFKASA-N	315.442	3.221	30	50	DGEA	
C=C(C)[C@H]1OCCC[C@H]1C(=O)NCCc1cc2ccccc2o1	225626610	MULHLJYDADGUGJ-SJLPKXTDSA-N	313.397	3.463	30	50	DGEA	
Cc1sc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c(C#N)c1C	103606174	JVHIQVVEPHKVAB-MNOVXSKESA-N	320.801	3.259	30	50	DGEA	
Cc1c(C#N)cccc1N=C(O)N1CCC[C@@H](OCC2CC2)C1	328587697	FKIJUOPAKXQBDP-MRXNPFEDSA-N	313.401	3.303	30	50	DGEA	
Cc1ccsc1CC/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1	328625432	KTCFPDIVDJIQMR-DZGCQCFKSA-N	319.430	3.067	30	50	DGEA	
CCO[C@@H](C(=O)Nc1ccc(C#N)c(C#N)c1)c1ccccc1	173097907	RPJHVNWBWPLJJY-QGZVFWFLSA-N	305.337	3.146	30	50	DGEA	
C#CCCCC(=O)Nc1cc(Br)c(F)cc1OC	408521693	HMCPGFAZFFWRFB-UHFFFAOYSA-N	314.154	3.339	30	50	DGEA	
CCc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1C#N	5238882	JTPUTDDJQPCMEM-UHFFFAOYSA-N	305.790	3.150	30	50	DGEA	
C[C@H](Cc1ccccn1)Nc1cc(C(F)(F)F)cc(C#N)n1	865917529	IOXFSEDIYNWOMT-SNVBAGLBSA-N	306.291	3.410	30	50	DGEA	
N#Cc1ccc(NCc2ccc(F)cc2Br)cn1	301504065	HXTMZKGTLJAEKH-UHFFFAOYSA-N	306.138	3.467	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)[C@H](C)[C@@H](C)O3)N=N1	2325891500	LHDJTMJAATYONN-CHWSQXEVSA-N	311.385	3.266	30	50	DGEA	
O=C(OCC#CCSc1nc2ccccc2o1)c1ccco1	2370465	ZRWNUKSWRYZMJM-UHFFFAOYSA-N	313.334	3.373	30	50	DGEA	
C#Cc1cccc(N(Cc2cccs2)Cc2ncnn2C)c1	177114164	MQYARLQNJTXORW-UHFFFAOYSA-N	308.410	3.065	30	50	DGEA	
COc1cccc(C=Nn2c(S)nnc2-c2ccccc2)c1	239173831	OTXIMGRGLLRPFF-UHFFFAOYSA-N	310.382	3.125	30	50	DGEA	
N#Cc1cc(N[C@@H](c2nccs2)C2CC2)ccc1[N+](=O)[O-]	166892655	PVVHDYXMYPSMOC-CYBMUJFWSA-N	300.343	3.486	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)CCc2ccco2)cn1	328627783	NCMKRUSLAPLUOS-DOTOQJQBSA-N	317.389	3.305	30	50	DGEA	
COc1cc(NC(=O)C#Cc2ccccc2)c(OC)cc1Cl	6728914	CEFZNXXSOWCNDH-UHFFFAOYSA-N	315.756	3.347	30	50	DGEA	
C=CCOc1ccccc1NC(=O)COc1ccccc1OC	9815252	JEIGBMITPKGCJM-UHFFFAOYSA-N	313.353	3.278	30	50	DGEA	
CCc1noc(C2CCC(NCCc3cccc(C#N)c3)CC2)n1	239359610	AEWLKMJUFBWLSP-UHFFFAOYSA-N	324.428	3.362	30	50	DGEA	
C=CCn1c(Cc2ccccc2)nnc1SC1CCOCC1	128858423	VQLIJVDCHJTHFH-UHFFFAOYSA-N	315.442	3.326	30	50	DGEA	
C=C(Br)CN[C@H](C)c1nc(Cc2ccccc2)no1	185394408	MLWREWBANWYCEI-LLVKDONJSA-N	322.206	3.220	30	50	DGEA	
Cc1nn(-c2ccccn2)c(C)c1CN1CCC[C@H](CC#N)C1	597178455	XKXHIWJLEQGQBE-MRXNPFEDSA-N	309.417	3.010	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1	169743823	IBLQMWKHENBVJE-UHFFFAOYSA-N	311.231	3.480	30	50	DGEA	
CC[C@@H](C#N)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	593447802	FZIKTPOYMBXXEE-QMMMGPOBSA-N	324.262	3.244	30	50	DGEA	
CC(C)(C)[C@@H]1CCc2c(sc(N3C(=O)C=CC3=O)c2C#N)C1	367173	ZLPOWERLRCXKMS-SNVBAGLBSA-N	314.410	3.200	30	50	DGEA	
CCO[C@H](CC(=O)N[C@@]1(C#N)CCc2ccccc2C1)C(C)C	350339039	ZNQJIASPWWWFBT-MJGOQNOKSA-N	314.429	3.005	30	50	DGEA	
C[C@@H](/C(O)=N/C12CC3CC(CC(C3)C1)C2)N(C)Cc1cc[nH]n1	329333466	KGAPSOFAYNKWJL-IHWZXDPASA-N	316.449	3.155	30	50	DGEA	
C[C@H]1CCC(=O)N1c1cccc(NC(=O)c2ccccc2C#N)c1	826792173	UMTZOXJMXHPLAZ-ZDUSSCGKSA-N	319.364	3.326	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O	12342665	HCSAZIFYYLLMPK-DHZHZOJOSA-N	322.183	3.119	30	50	DGEA	
Cc1ccc(C(=O)/C=C2/Nc3ccc([N+](=O)[O-])cc3OC2=O)cc1	100134093	FIRIIBMSDJLSDD-NTEUORMPSA-N	324.292	3.001	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cc2ccsc2)cn1	330335217	RJCDWHUVCLUYSF-GOEBONIOSA-N	319.430	3.384	30	50	DGEA	
C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O	34473562	ROBSGBGTWRRYSK-SNVBAGLBSA-N	301.273	3.342	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cc3ccncc3cc2F)N=N1	2325891643	SSOVNZRLNLWBLM-UHFFFAOYSA-N	310.332	3.069	30	50	DGEA	
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1	1698961	XYFHOEBILQWSDD-CXUHLZMHSA-N	318.333	3.054	30	50	DGEA	
C=CCNCc1cc(OC)c(OCC=C)cc1Br	4839788	QZAQKMKWQZPHDV-UHFFFAOYSA-N	312.207	3.298	30	50	DGEA	
C=CCn1cc(CN[C@H](C)CCc2ccc(OC)cc2)c(C)n1	55108503	QRXRXFFFZNPGEO-OAHLLOKOSA-N	313.445	3.497	30	50	DGEA	
N#CCc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)nc1	170087377	LZLRODOQHVGPSI-OAHLLOKOSA-N	307.353	3.218	30	50	DGEA	
Cc1ccn(Cc2ccc(OCC(F)(F)F)cc2)c(=O)c1C#N	183275390	IORKCRBIRLTWER-UHFFFAOYSA-N	322.286	3.018	30	50	DGEA	
CC[C@H](C)n1ncc(N=C(O)Nc2cc([C@H]3C[C@@H]3C)[nH]n2)c1C	330241402	FRBHXGCRPLWZGR-NHCYSSNCSA-N	316.409	3.667	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(c3ccc(C)nc3)CC2)N=N1	952882103	ROFDYECRHRTUTR-UHFFFAOYSA-N	324.428	3.452	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)C(=O)CCc1c(C)n[nH]c1C	55036940	NBORAMJWRVNESH-UHFFFAOYSA-N	315.392	3.313	30	50	DGEA	
FC(F)(F)Oc1ccc(C#CI)cc1	98044482	BCJYDZDEOYZXKQ-UHFFFAOYSA-N	312.028	3.329	30	50	DGEA	
N#Cc1cc(F)c(C(=O)N[C@H]2CSc3ccccc32)c(F)c1	408513126	QODBSZZGVIRJOI-ZDUSSCGKSA-N	316.332	3.413	30	50	DGEA	
COc1ccc(-c2cc(C#N)cc(N3CCCC3)c2)c(CO)c1	596641925	LLYMHYLVIDQTRM-UHFFFAOYSA-N	308.381	3.326	30	50	DGEA	
O=[N+]([O-])c1ccccc1/C=N/N=C(\S)Nc1ccccc1	525241	WSAKIIYETTUERT-XNTDXEJSSA-N	300.343	3.327	30	50	DGEA	
CCCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	309947347	PIHGUTXCXVFZFO-UHFFFAOYSA-N	320.238	3.181	30	50	DGEA	
C=CCc1c(O)nc(SCc2ccccc2Cl)[nH]c1=O	91179	CCKICVVSVKQWSE-UHFFFAOYSA-N	308.790	3.150	30	50	DGEA	
CC[C@H](CO)N(Cc1ccc(F)cc1)Cc1ccc(C#N)cc1	55271319	BOWBLDSQDMJOSQ-LJQANCHMSA-N	312.388	3.470	30	50	DGEA	
N/C(COc1cccc(Cl)c1)=N\Nc1cccc(Cl)n1	4039310	NJGFHXPAGZHABZ-UHFFFAOYSA-N	311.172	3.152	30	50	DGEA	
CCN1CCC[C@@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	215516167	RVFFLTPLKBWCOB-GOSISDBHSA-N	311.473	3.276	30	50	DGEA	
C[C@H](C/N=C(/O)[C@@H]1CCCc2sccc21)c1nncn1C	329265973	CPQZEJOYKFZXPY-ZYHUDNBSSA-N	304.419	3.057	30	50	DGEA	
CC(C)c1nnc([C@@H]2CC23CCN(c2cccnc2C#N)CC3)o1	378021615	FLVZNLDHOONYSB-ZDUSSCGKSA-N	323.400	3.234	30	50	DGEA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1B1OC(C)(C)C(C)(C)O1	238158359	YLTQCJDLGHTJDE-GFCCVEGCSA-N	311.231	3.407	30	50	DGEA	
CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)Nc1cc(C#N)ccn1	277876018	MSKOWCYUCVGULI-QEJZJMRPSA-N	301.390	3.266	30	50	DGEA	
O=C1/C(=C/c2ccc(-n3ccnc3)nc2)CCc2cc(O)ccc21	170656998	MGABDORGXWSNRK-OQLLNIDSSA-N	317.348	3.185	30	50	DGEA	
COc1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S	1245008	PVISCAOOUBWELI-OQLLNIDSSA-N	300.343	3.091	30	50	DGEA	
O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1	5899742	GNXNOGGPBXLQKH-UHFFFAOYSA-N	320.343	3.227	30	50	DGEA	
Cc1cc(Nc2ncncc2C#N)ccc1OCC(F)(F)F	1306976603	ORTDQACSINAALV-UHFFFAOYSA-N	308.263	3.341	30	50	DGEA	
C[C@H]1[C@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104126949	LZYYARPYIJRHBP-IRXMXYBISA-N	316.317	3.359	30	50	DGEA	
N#Cc1cccnc1N1CCC(CO)(CCc2ccccc2)CC1	67758084	MCTQJJDQMPWELN-UHFFFAOYSA-N	321.424	3.165	30	50	DGEA	
COC(=O)Cc1ccccc1C/N=C(/O)CCc1ccoc1	328590037	ZPORSNYHGIAEKK-UHFFFAOYSA-N	301.342	3.084	30	50	DGEA	
O/C(Cc1ccc(Cl)c(F)c1)=N/[C@@H]1CCc2c[nH]nc2C1	329830318	FCDGTNXHPCDSNR-LLVKDONJSA-N	307.756	3.259	30	50	DGEA	
C=CCN1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1	20160959	INMZQPSWFTVWDO-UHFFFAOYSA-N	318.486	3.351	30	50	DGEA	
Fc1cccc(Cl)c1C=NN1CCN(c2ccccn2)CC1	245295546	HBNBNDIKLRUQQB-UHFFFAOYSA-N	318.783	3.030	30	50	DGEA	
N#Cc1ccc(NC(=O)N2CCCC[C@H]2c2nccs2)cn1	299788075	RLNJVYXWSODAPM-ZDUSSCGKSA-N	313.386	3.169	30	50	DGEA	
C=CCC1(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CCC1	253428742	DVBRUJZYKVCOHN-QGZVFWFLSA-N	310.397	3.205	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3ccncc3)C2)N=N1	952879224	BYKZYSVELRLGQH-INIZCTEOSA-N	310.401	3.143	30	50	DGEA	
C[C@]12CCCC[C@H]1N(C(=O)c1[nH]ncc1C#N)c1ccccc12	2325781125	NCYXIXBSIWCBFX-CRAIPNDOSA-N	306.369	3.142	30	50	DGEA	
C=CCN1CC[C@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1	55099101	DFSHWFWZSPTAQY-HWWITLHISA-N	316.489	3.217	30	50	DGEA	
COc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1C#N	282399305	ROJCXSIOGJMPPB-KZNAEPCWSA-N	314.429	3.082	30	50	DGEA	
C=CC[C@]1(CO)CCCN(C(=O)c2ccc(Cl)cc2OC)C1	91756826	HPAPZMKQEJXXOB-KRWDZBQOSA-N	323.820	3.139	30	50	DGEA	
Cc1ccccc1-c1cc(NC(=O)C2(C#N)CCCC2)n(C)n1	193167490	HSDJYEWHLDWEHY-UHFFFAOYSA-N	308.385	3.418	30	50	DGEA	
C=CCCC(=O)N1CCC[C@@H](Nc2ccc(OC)c(OC)c2)C1	11938198	LXYFTHQYYHELBQ-OAHLLOKOSA-N	318.417	3.073	30	50	DGEA	
CCCNCc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1	169956007	ZOESGHFBNMLJIH-UHFFFAOYSA-N	309.646	3.139	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N(C)[C@H](C)c2ccncn2)c1	55326483	ICGLHNITFZAHNC-CQSZACIVSA-N	311.385	3.265	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N(C)C[C@@H]2CCCCN2C)cc1	55393473	PZYNYXXIDKEJFR-KRWDZBQOSA-N	316.445	3.198	30	50	DGEA	
Cn1cc(N/C(O)=N/[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)c(C2CC2)n1	329622796	NMPRJZAPWNNORD-QKGCVVFFSA-N	314.433	3.448	30	50	DGEA	
C=C(C)CN(C)C(=O)c1cc(COc2ccc(F)cc2F)on1	67804509	AYRNBVRXFJPMDA-UHFFFAOYSA-N	322.311	3.180	30	50	DGEA	
C[C@@]1(C#N)CCCN(C(=O)N[C@H]2CCOC3(CCCCC3)C2)C1	612376804	CXLIDJPYFAFYSM-RDJZCZTQSA-N	319.449	3.204	30	50	DGEA	
N#Cc1cccc(S(=O)(=O)N(CC2CC2)c2ccccc2)c1	176772692	HEJRMIDSZZIJMU-UHFFFAOYSA-N	312.394	3.164	30	50	DGEA	
C=C(C)[C@@H](NC(=O)N[C@@H]1CCCOCC1)c1ccc(F)c(F)c1	185459558	WSKPEWGGRYDVEG-CZUORRHYSA-N	324.371	3.450	30	50	DGEA	
CC(C)Nc1ccc(C(=O)N2CCCC(C)(C)[C@H]2C#N)cn1	277619640	YTUCFEWKFMEMMK-CQSZACIVSA-N	300.406	3.056	30	50	DGEA	
COc1ccc(CN2C(=O)/C(=N/O)c3cc(C)cc(C)c32)cc1	170602321	GYCISCUGQAFFCO-KNTRCKAVSA-N	310.353	3.037	30	50	DGEA	
C[C@H](CC1CN(C(=O)OC(C)(C)C)C1)Nc1ccc(C#N)cn1	1775991187	IFRHEUKHEYZEHP-GFCCVEGCSA-N	316.405	3.011	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2cccc(O)c2Cl)SC1=S	1136393	GMGYJZXSIURYPV-YFHOEESVSA-N	311.815	3.433	30	50	DGEA	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1	4010130	XMQLRMQKCIIQEY-XVNBXDOJSA-N	312.321	3.329	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)NC(C)(C)C)c(C)c12	14883095	XFBAOQMFCUPXAJ-UHFFFAOYSA-N	304.419	3.126	30	50	DGEA	
CC#CCn1ccc(-c2cccc(-c3cc(N(C)C)ncn3)c2)n1	19608424	MWMHMUVTJXLREI-UHFFFAOYSA-N	317.396	3.096	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@@H](O)C[C@H]1c1cccc(F)c1	343234391	JSPSTPIIKKJVKE-GUYCJALGSA-N	300.308	3.149	30	50	DGEA	
CC/C=C(\C)[C@@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	245329466	ZGELXJGFVSYQGG-ZZKCMSSSSA-N	324.384	3.179	30	50	DGEA	
CCc1ccc(-c2c(C#N)c(N)nc3c2[C@@H]2CC[C@H](C3)N2C)o1	71297223	NFSZTIXZOSKIAY-YGRLFVJLSA-N	308.385	3.049	30	50	DGEA	
CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F	170004051	UCAWNIUKQRGUGN-UHFFFAOYSA-N	322.185	3.080	30	50	DGEA	in-vitro
CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1	357661	UGZPXYGJTXVIML-DEDYPNTBSA-N	321.380	3.163	30	50	DGEA	
C[C@@H](Cc1ccccn1)NC1CCN(c2ccc(C#N)cc2)CC1	594514517	KJGOOZOSDGPNTM-INIZCTEOSA-N	320.440	3.143	30	50	DGEA	
N#Cc1ccc(F)cc1CN1C[C@H](O)C[C@H]1c1ccc(F)cc1	339778585	DTUUBTCIYXZWME-MSOLQXFVSA-N	314.335	3.144	30	50	DGEA	
CC(C)(C)n1cc(C#N)c(NC(=O)c2ccnc(C3CC3)c2)n1	611960462	BTWAKFPFIXZTBO-UHFFFAOYSA-N	309.373	3.034	30	50	DGEA	
N#Cc1cc(I)cc(OC(F)(F)F)c1	263625342	YYHFONFRJPBKIF-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
C=CCc1cc(CN(C)C[C@@]2(C)CCN(C)C2)ccc1OC	952961345	HODJHYQOHOJYHZ-IBGZPJMESA-N	302.462	3.197	30	50	DGEA	
CN/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1	16286366	DZKFKULIXNFWFM-UHFFFAOYSA-N	322.817	3.003	30	50	DGEA	
CS(=O)(=O)Cc1ccc(CSCC2(C#N)CCC2)cc1	2325755936	ZPOMAYIDPLZVBW-UHFFFAOYSA-N	309.456	3.158	30	50	DGEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	4947967	KIXNQNDJCLZGEU-OQLLNIDSSA-N	316.273	3.045	30	50	DGEA	
C=CCc1ccccc1OCCN(C)Cc1nc(C)ccc1O	55404897	XLPVKEBPNCLJCZ-UHFFFAOYSA-N	312.413	3.335	30	50	DGEA	
C=CCc1cc(Cl)ccc1OCCCN1CCN(C)CC1	20118162	AFTZEHUHCDRJRF-UHFFFAOYSA-N	308.853	3.085	30	50	DGEA	
C=CCc1cc(C)cc(C)c1OCCCCN1CCN(C)CC1	20652831	DLBDZVSCAJYLOE-UHFFFAOYSA-N	316.489	3.438	30	50	DGEA	
N#Cc1ccc(OC[C@H](O)COc2ccc(Cl)cc2)cc1	28293394	VNXUHZQFUBVVNF-AWEZNQCLSA-N	303.745	3.030	30	50	DGEA	
CC1(C)CCC(C/N=C(/O)C[C@H]2CCCS(=O)(=O)C2)CC1	328982627	YPDVLAFGDWCCMR-CQSZACIVSA-N	315.479	3.374	30	50	DGEA	
CC(C)c1ncc(-c2c(C#N)c(N)nc3c2CS[C@@H]3C)cn1	71750483	RQDHBQHCWULVII-SECBINFHSA-N	311.414	3.424	30	50	DGEA	
CC1(C)CCCN(C(=O)c2n[nH]c3ccc(Cl)cc23)[C@H]1C#N	288569266	WJCFTZLQUKSDEY-ZDUSSCGKSA-N	316.792	3.371	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cc1	269747349	BCRACWBRSDDJGX-MAUKXSAKSA-N	314.335	3.144	30	50	DGEA	
COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1	312504	ZAMAHQCHRFBZHP-YBFXNURJSA-N	324.409	3.461	30	50	DGEA	
C[C@H]1COCCN1C(=O)c1ccc(-c2ccccc2C#N)cc1	1875280525	RWHSMXHMYXCGAP-AWEZNQCLSA-N	306.365	3.086	30	50	DGEA	
C=CCc1c(C)[nH]c2c(-c3ccc(OC)cc3)c(C)nn2c1=O	9935346	CMWRAZGFJVTYDX-UHFFFAOYSA-N	309.369	3.044	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1ccc(OC)cc1O	55197255	VHYLGJBHABBTKV-UHFFFAOYSA-N	323.392	3.305	30	50	DGEA	
COc1cc(C)ccc1-c1c(C#N)c(N)nc2c1N1CCC2CC1	102870263	VSHUMTYSHNRBOH-UHFFFAOYSA-N	320.396	3.217	30	50	DGEA	
Cc1ccc(-c2noc([C@H](C)N(C)C[C@H](C)C#N)n2)cc1F	230260374	HACHKHCBGACECZ-PWSUYJOCSA-N	302.353	3.337	30	50	DGEA	
CC(C)(C)c1nnc(C/N=C(/O)c2ncoc2C2CC2)s1	328906427	BMLBMODDEKVUKA-UHFFFAOYSA-N	306.391	3.206	30	50	DGEA	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@@H]4C=C[C@H]2[C@@H]43)cc1	43761810	CZFWBMVFBGAHHM-FITYOTRXSA-N	302.395	3.077	30	50	DGEA	
OCC#Cc1csc(CN2CC[C@@H](c3ccc(F)cc3)C2)c1	97532447	HQDGVJITARGXMP-MRXNPFEDSA-N	315.413	3.221	30	50	DGEA	
O=C(C[n+]1cccc(Br)c1)c1ccc(Cl)cc1	1665231	UJOYADRUALBLBA-UHFFFAOYSA-N	311.586	3.273	30	50	DGEA	
Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1[N+](=O)[O-]	1955980	WPQHWKGFQCQWRA-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Oc1ccccc1F	4984780	WYXXJUDHPBIOBG-QWHCGFSZSA-N	304.317	3.043	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)Cc1cccc(OCCO)c1	55342621	XAARFKKWPOYQAQ-UHFFFAOYSA-N	315.388	3.385	30	50	DGEA	
CCNC(=O)Nc1cccc(NC(=O)C2(C#N)CCCCC2)c1	299361973	PEOCDSBOKCZSAS-UHFFFAOYSA-N	314.389	3.241	30	50	DGEA	
COc1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1	5640524	NPOJRBPIKAGTOD-LICLKQGHSA-N	303.362	3.155	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1	252498207	QWTUNCPRGPKITK-NSHDSACASA-N	321.306	3.079	30	50	DGEA	
O=C1c2ccccc2CN1/N=C/c1ncc(-c2ccccc2)[nH]1	1875258635	ADELCMKJZGSCIM-RGVLZGJSSA-N	302.337	3.067	30	50	DGEA	
N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1	2871615	BHQNXSUOXRLPJR-UHFFFAOYSA-N	323.421	3.117	30	50	DGEA	
C[C@H](CC#N)NC(=O)Nc1ccc(OCc2cccnc2)cc1	159620421	XHIGCJIKSSSFGM-CYBMUJFWSA-N	310.357	3.084	30	50	DGEA	
COc1ccccc1O[C@@H]1CCCN(c2ccc(C#N)c(C)n2)C1	291979318	PQYMTOOMJCMNDQ-MRXNPFEDSA-N	323.396	3.318	30	50	DGEA	
CCOCCNC(=O)c1ccc(-c2ccc(C#N)cc2C)cc1	584898383	WXPSWTBRFCIQQU-UHFFFAOYSA-N	308.381	3.300	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)C[C@H]1CCCCN1C	952960927	LVGPDFOOGOIPAG-OAHLLOKOSA-N	306.475	3.446	30	50	DGEA	
CC(C)(C)[C@@H]1CCN(c2cc(C#N)c3ccccc3n2)C[C@@H]1O	408194875	JUJBTWSSIUPIDW-WBVHZDCISA-N	309.413	3.340	30	50	DGEA	
Cc1c(NC(=O)c2ccc(C#N)cc2)cnn1-c1ccccc1	128998273	VBQPJXGJZNDASK-UHFFFAOYSA-N	302.337	3.305	30	50	DGEA	
Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1	19771865	KBUIURUSSHIMGT-XSFVSMFZSA-N	313.832	3.492	30	50	DGEA	
C#CCCCCC(=O)OCc1cnc(Br)s1	864085699	BUOCZRXYMZVDRR-UHFFFAOYSA-N	302.193	3.142	30	50	DGEA	
Cc1ccc(C#N)cc1OC[C@H](O)CN(C)[C@@H](C)c1ccccc1	1875378764	DMKHJXUKKVNYOB-QFBILLFUSA-N	324.424	3.299	30	50	DGEA	
CCO[C@H]1C[C@@H](N/C(=N/C)N2CCC[C@@H]2c2ccsc2)C1	1775985767	MCETXGSUKNRWSQ-QLFBSQMISA-N	307.463	3.028	30	50	DGEA	
CC1(C)CC(=O)C(=CNCCc2cccc(Cl)c2)C(=O)C1	100442891	ZEOKRESLKFFQJG-UHFFFAOYSA-N	305.805	3.314	30	50	DGEA	
CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl	169936321	WWDMRWWIYFKJRV-UHFFFAOYSA-N	300.566	3.177	30	50	DGEA	in-vitro
C=CCN(Cc1ccc(C)s1)C(=O)c1cccnc1NC	55393029	LFSVDYCXMFFWJM-UHFFFAOYSA-N	301.415	3.322	30	50	DGEA	
N#Cc1ccccc1CN1CCC([C@H](O)Cc2ccccc2)CC1	65531900	CMIJNTZRTJTUSP-OAQYLSRUSA-N	320.436	3.374	30	50	DGEA	
COc1cc(C#N)cc(Cl)c1OC[C@H](O)c1ccc(F)cc1	179054333	JJCAMZUOXQNUPF-AWEZNQCLSA-N	321.735	3.472	30	50	DGEA	
CCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC	99590	KABAYORTKJBSTJ-RVDMUPIBSA-N	323.348	3.438	30	50	DGEA	
N#C[C@H]1C(=S)NC(=O)[C@@H](C#N)C12CCC(c1ccccc1)CC2	5946759	NJRIPSAZVRFOTK-DGSCNEQVSA-N	323.421	3.067	30	50	DGEA	
C=C(C)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O	4471546	LTFSDRWQCCJDOR-KPKJPENVSA-N	304.327	3.207	30	50	DGEA	
COc1ccc(/C(N)=N/OC(=O)c2ccc(C)cc2Cl)cc1	4755300	QUHWSJSDQPRSNF-UHFFFAOYSA-N	318.760	3.134	30	50	DGEA	
COc1cc(CN2CC[C@@H](O)c3ccccc3C2)ccc1C#N	374219671	XWYCSQCTMBOJTK-GOSISDBHSA-N	308.381	3.006	30	50	DGEA	
C=C(C)CN1CC[C@@H](N(CC)C(=O)Cc2cc(C)ccc2F)C1	1267790503	PSQZTJDMEQZCOF-QGZVFWFLSA-N	318.436	3.176	30	50	DGEA	
C#CCN(CC(=C)B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C	1857785001	CELPJKMEHPOKDF-UHFFFAOYSA-N	321.226	3.044	30	50	DGEA	
C=CCc1ccc(OCCOCCN[C@H](C)CC)c(OC)c1	2824119	CAPOZBKVUVBDLD-OAHLLOKOSA-N	307.434	3.207	30	50	DGEA	
Cc1cc(-c2ccc(Br)cc2)n2ncc(C#N)c2n1	6697115	HQRIIQFFHRMFJL-UHFFFAOYSA-N	313.158	3.339	30	50	DGEA	
C=CCNc1ccccc1C(=O)N1CCC([C@H](C)COC)CC1	65425410	BDLCXDVUHRKCTL-OAHLLOKOSA-N	316.445	3.419	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)NCC2(O)CCCCC2)cc1	96152574	BJPJVMLHWWVVQE-UHFFFAOYSA-N	318.417	3.458	30	50	DGEA	
CC(C)(CC#N)CSc1nnc(-c2ccccc2Cl)n1N	408522352	HXDLUKUOLJOOOX-UHFFFAOYSA-N	321.837	3.344	30	50	DGEA	
NC(=O)c1cccc(/N=C/c2cc(Br)ccc2O)c1	47882	DPBKWTLAKLQDHY-CAOOACKPSA-N	319.158	3.004	30	50	DGEA	
O=C(/C=C/c1ccc(Br)s1)c1ccc[n+]([O-])c1	6471239	HDMWWQOFFWFBJM-HWKANZROSA-N	310.172	3.040	30	50	DGEA	
COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1	188277	GPUHZEKWKMJOIP-QGZVFWFLSA-N	322.364	3.206	30	50	DGEA	
N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2	256479	LGVQWXYAWULHME-UHFFFAOYSA-N	323.421	3.076	30	50	DGEA	
C=CCn1ncc(CN2CCCC[C@@H]2CCn2cccn2)c1C	216191822	SCZVQFVGHPJGAI-GOSISDBHSA-N	313.449	3.019	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)N[C@H]1CCCOc2c(F)cccc21	281371154	TURVPJLTFQSRRY-HNNXBMFYSA-N	314.316	3.243	30	50	DGEA	
N#Cc1cc(NCCC2CCN(CC(F)(F)F)CC2)ccn1	288594704	YHBGSNXBQCTTIY-UHFFFAOYSA-N	312.339	3.030	30	50	DGEA	
c1ccc2c(c1)-c1ccccc1C2CCB1OCCNCCO1	238791147	WOMHIQZILHKWME-UHFFFAOYSA-N	307.202	3.314	30	50	DGEA	
Cc1ccc(-n2ccnc2-c2ccc(C#CCCO)cc2)c(O)c1	67560163	HOAVVIFXNZPEPV-UHFFFAOYSA-N	318.376	3.287	30	50	DGEA	
CCCCc1nc(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)c[nH]1	71751534	YRCKQOUAXHQADC-UHFFFAOYSA-N	306.373	3.263	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=N/O)C2=O	257357517	OKXATFXGCKKLQI-RZSFMAKGSA-N	317.429	3.319	30	50	DGEA	
C=CCC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1	299767091	DUILUFUXPWKMAR-HNNXBMFYSA-N	308.381	3.053	30	50	DGEA	
CC(C)c1ccc([C@@H]2C[C@H]2C(=O)N[C@@]2(C#N)CCSC2)cc1	195530703	BJORRDNSKICRLQ-LZLYRXPVSA-N	314.454	3.429	30	50	DGEA	
C=C(C)CN(CC)C(=O)c1sc2ncnc(NCC)c2c1C	15002470	FHYCTFFUCGJNAR-UHFFFAOYSA-N	318.446	3.470	30	50	DGEA	
Cc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1	4426811	YTMLAHVESOYMAZ-WOJGMQOQSA-N	324.409	3.336	30	50	DGEA	
CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	100609688	JEZAGFMTCKQOTO-ICFOKQHNSA-N	322.817	3.037	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N[C@@H]1CCO[C@H]1C1CC1	253397127	DZQRYUZDLYFBCX-SJORKVTESA-N	300.402	3.494	30	50	DGEA	
N#Cc1c(COC(=O)c2ccc(O)cc2F)cn2ccccc12	773568278	FFRATOWEKOZQOA-UHFFFAOYSA-N	310.284	3.013	30	50	DGEA	
C[Si](C)(C)C#Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1N	169809542	NLWOLGFFXMWNAZ-UHFFFAOYSA-N	302.328	3.425	30	50	DGEA	
CC1(C)OB(CCCNC(=O)OCc2ccccc2)OC1(C)C	170007891	XQRMZZGUWOUDHH-UHFFFAOYSA-N	319.210	3.395	30	50	DGEA	
Cc1nnccc1N=C(O)N(C)[C@H]1CCCC[C@H]1C(F)(F)F	329595800	BYSDYNYIGKWKOU-PWSUYJOCSA-N	316.327	3.383	30	50	DGEA	
CC(=O)Nc1cccc(OCCNc2nc(C)cc(C)c2C#N)c1	264155353	SVDWPJYKUMAHDL-UHFFFAOYSA-N	324.384	3.019	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1	2695977	NYTPKMNDCPIZLZ-OVCLIPMQSA-N	304.762	3.362	30	50	DGEA	
COc1cc(CCC=O)cc(OC)c1OCc1ccccc1	1875389819	MKHBOTWBYVTPIO-UHFFFAOYSA-N	300.354	3.414	30	50	DGEA	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(F)cc2)CCOC(C)(C)C1	360046	AKKZDKYRMLSGJP-YJBOKZPZSA-N	319.376	3.355	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=S)[C@H](C#N)[C@@H]2c1ccccc1	100346735	VHILVZXCKMZRHS-DOMZBBRYSA-N	310.422	3.484	30	50	DGEA	
CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC1(C#N)CC1	225810560	ZDCMVUWNNAGWFY-GFCCVEGCSA-N	310.319	3.446	30	50	DGEA	
C=CCN(CCSc1ccccc1)C(=O)[C@H]1CCN(CC)C1	55270585	JGLIZSNHHMVUDJ-INIZCTEOSA-N	318.486	3.135	30	50	DGEA	
CC1(C)OB(c2ccccc2Oc2ccc(N)cc2)OC1(C)C	170003855	RENFASKCFMAZII-UHFFFAOYSA-N	311.190	3.360	30	50	DGEA	
Cc1ccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cc1	169745784	AFMJUGQUPACTDK-UHFFFAOYSA-N	324.233	3.301	30	50	DGEA	
C=C1CCN(C(=O)NCc2ccc(OC(C)C)c(OC)c2)CC1	891837957	UGDZFRLTDVHXEY-UHFFFAOYSA-N	318.417	3.344	30	50	DGEA	
N#Cc1cc(-c2nc3ccccc3[nH]2)c(N)n2c1nc1ccccc12	149797	SZLCSXIGEACDFW-UHFFFAOYSA-N	324.347	3.485	30	50	DGEA	
Cc1ccc(F)cc1NC(=O)CSc1ncccc1C#N	9295477	PDWOHEYZIHBYMQ-UHFFFAOYSA-N	301.346	3.132	30	50	DGEA	
N#CCc1cccc(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)c1	178253069	YPMVHWZALKAGOD-UHFFFAOYSA-N	314.728	3.357	30	50	DGEA	
Cc1cccc(C)c1OC1CN(C(=O)c2cccc(C#N)c2)C1	92080933	GVDBIZORXPVYQC-UHFFFAOYSA-N	306.365	3.079	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCCCC3)cc2)OC1(C)C	169974911	UFFAWIHINLIOPX-UHFFFAOYSA-N	315.266	3.362	30	50	DGEA	in-vitro
C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2n1C	5015352	OUTUVHKPTSVOEZ-YBFXNURJSA-N	308.341	3.108	30	50	DGEA	
COc1ccc([C@H]2CCCN2c2cncc(C#N)c2)c(OC)c1	2332237509	GMCSERCPTYXVQN-QGZVFWFLSA-N	309.369	3.312	30	50	DGEA	
OC(=Nc1cnn(Cc2ccncc2)c1)[C@H]1CCC(F)(F)C1	330024301	AGUGTAKXTYDXQE-LBPRGKRZSA-N	306.316	3.350	30	50	DGEA	
CC(=O)/C(=C\N1CCc2ccccc21)C(=O)Nc1ccccc1	5283337	IVPIIXPMQRZPCU-GHRIWEEISA-N	306.365	3.161	30	50	DGEA	
Cc1ccc(N2CCN(C(=O)c3ccccc3C#N)[C@H](C)C2)cc1	77423711	LKSYJPOPMDHYTG-MRXNPFEDSA-N	319.408	3.218	30	50	DGEA	
C=CCn1ncc(-c2nc3c(cnn3Cc3cccs3)[nH]2)c1C	48112430	JZXXDHILMRWNEF-UHFFFAOYSA-N	324.413	3.227	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@]45O[C@H]4C(=O)CC[C@]35C)[C@H]1CCC2=O	254685687	LIMBPOMDHZQBJH-VHBAQXNVSA-N	302.414	3.299	30	50	DGEA	
C=C(C)CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1	183044932	WWNWEPVNYKHLSX-UHFFFAOYSA-N	313.401	3.093	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(C#CC(C)(C)O)o1	1616097998	ADZOSMSCTAOZGC-GJZGRUSLSA-N	313.397	3.137	30	50	DGEA	
CCOc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1OC	52698	SZEYORBBJOBYND-RVDMUPIBSA-N	323.348	3.438	30	50	DGEA	
C=CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1OC	19872182	GRYYLOLBMBYLBN-KRWDZBQOSA-N	313.397	3.083	30	50	DGEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccs1	4616549	QAEJWLNSNHJIDI-MDWZMJQESA-N	306.303	3.401	30	50	DGEA	
O=[N+]([O-])c1ccc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)cc1	5571678	YRKPBSCNAZYUHV-LFIBNONCSA-N	314.301	3.034	30	50	DGEA	
CC[C@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(C)cc1	4685119	IIGQIJNZWDDYTH-INIZCTEOSA-N	312.369	3.016	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c(F)c1	281216189	KAUUKZOGGIOLET-JQHSSLGASA-N	302.393	3.213	30	50	DGEA	
C#CCCSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1	170668202	LSJMGSQNKKPFIT-UHFFFAOYSA-N	321.405	3.205	30	50	DGEA	
N#C[C@@H](CCc1ccccc1)Sc1n[nH]c(-c2cccnc2)n1	1640873603	UNMFHMMXDDKDLL-OAHLLOKOSA-N	321.409	3.484	30	50	DGEA	
Cc1noc(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl	5007084	XKXBJYIUXYHTNQ-UHFFFAOYSA-N	307.762	3.311	30	50	DGEA	
Cc1cc(C)nc(N/N=C/c2ccc(OCC(F)F)cc2)n1	5793248	UIBABJNOIPQRSM-QGMBQPNBSA-N	306.316	3.183	30	50	DGEA	
C=C(C)Cn1nc(-c2ccc(C)o2)nc1[C@@H]1CCn2nccc2C1	1857677571	IHPDMNYXQSYPDZ-CQSZACIVSA-N	323.400	3.349	30	50	DGEA	
CCn1nncc1/C(O)=N/[C@H]1CCCOc2c(Cl)cccc21	328957013	JHLZAPLHISKXEC-LBPRGKRZSA-N	320.780	3.170	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@H](C)c2nc3ccccc3o2)N=N1	2325892230	FPVITQGKNVGHBF-ZDUSSCGKSA-N	324.384	3.403	30	50	DGEA	
N#CCC(=N)NNc1nc2ccccc2nc1Cc1ccccc1	1394576	RJBKRYKSICTGHC-UHFFFAOYSA-N	316.368	3.028	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/N=C(/O)[C@@H]2C[C@@H]2c2ccccc2)cn1	328614564	AJVQOEOPUWIIQN-WCXIOVBPSA-N	311.385	3.010	30	50	DGEA	
CC1(C)OB(c2cc(Br)c(Cl)s2)OC1(C)C	169746285	HDFIJXYADDWMMB-UHFFFAOYSA-N	323.448	3.463	30	50	DGEA	in-vitro
Cc1cc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)ncn1	170600762	QBMOVASVDNEZMS-UHFFFAOYSA-N	324.428	3.110	30	50	DGEA	
N#Cc1nc(-c2ccc(F)cc2)oc1NCCCn1cccn1	1857800382	UGGHAPUYJWGDOF-UHFFFAOYSA-N	311.320	3.051	30	50	DGEA	
N#CCC(=O)Nc1cc(Br)ccc1Br	2519007	JDIYNVGKIAEAEH-UHFFFAOYSA-N	317.968	3.064	30	50	DGEA	
C=CCc1ccc(OCCOCCN[C@@H](C)CC)c(OC)c1	2824120	CAPOZBKVUVBDLD-HNNXBMFYSA-N	307.434	3.207	30	50	DGEA	
C=CCc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c(OC)c1	20168490	HSLHUZWYQFMWTG-HZPDHXFCSA-N	319.445	3.302	30	50	DGEA	
Cc1c(/C=C/C(=O)c2ccc(Br)s2)cnn1C	6527489	KVUZWXAXPLRFPO-ONEGZZNKSA-N	311.204	3.449	30	50	DGEA	
N#Cc1cccc(OC(F)(F)F)c1I	263623169	FIJLLRCAPKBBKS-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
CC(C)c1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1	432526	NDBDOKCUTOJIHW-LDADJPATSA-N	306.373	3.422	30	50	DGEA	
C=CCc1ccccc1OCCCSc1nc(C)cc(=O)[nH]1	16381561	VEGITPHVYBDMNT-UHFFFAOYSA-N	316.426	3.368	30	50	DGEA	
N#Cc1ccc(-n2nccc2NC(=O)c2ccc(F)cc2F)cc1	112833062	BXSMMXBCWURCGT-UHFFFAOYSA-N	324.290	3.274	30	50	DGEA	
OC1=N[C@@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1	328599230	QSBOKEQNHCHQJS-GFCCVEGCSA-N	317.324	3.098	30	50	DGEA	
C=CCn1c(S)nnc1COc1cccc(C(F)(F)F)c1	2536733	CXSVWYRMYFWZTK-UHFFFAOYSA-N	315.320	3.351	30	50	DGEA	
COc1ccccc1N1CCN(/N=C\c2sccc2C)CC1	4892936	IOHJZAAGYCWZCT-AQTBWJFISA-N	315.442	3.221	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@H](C[C@@H]2C)C3(C)C)cc1	102319404	QLVLAGMRQQWZCD-IRQLDGMLSA-N	320.458	3.331	30	50	DGEA	
COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c1	2771159	UCLGDKXUWJVKHQ-CHWSQXEVSA-N	322.290	3.424	30	50	DGEA	
C[C@@H]1O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H]1O[C@@H]1C	146927542	AJMBUNCOYKPKKJ-FSIIMWSLSA-N	314.172	3.102	30	50	DGEA	
C=CCN[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl	19315660	SCCMSEQFFLHDBY-GFCCVEGCSA-N	321.635	3.197	30	50	DGEA	
Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)s1	1258290	VDISWKWPFNKYQH-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
Cc1ccccc1S(=O)(=O)/N=C(\NC(C)C)c1ccccc1	4247660	FQAKSTLNMRIZTR-UHFFFAOYSA-N	316.426	3.129	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCN(C)c3ccccc32)N=N1	952880527	GRBSXMCUACOTNX-UHFFFAOYSA-N	310.401	3.215	30	50	DGEA	
N#Cc1c(-c2cnc3cc(O)ccc3c2)cc(C2CC2)nc1N	67840241	XWRASAGGVYHNOX-UHFFFAOYSA-N	302.337	3.334	30	50	DGEA	
COc1ccc(C/N=C(/S)NCc2ccc(OC)cc2)cc1	13497635	AEVPFOZAPNAKHW-UHFFFAOYSA-N	316.426	3.279	30	50	DGEA	biogenic
C=CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccco1	16649407	QLJDMXOSJAVDHH-UHFFFAOYSA-N	315.354	3.220	30	50	DGEA	
Cc1cnn(-c2cc(N/N=C/c3cccc(Cl)c3)ncn2)c1	4452464	FGUZTJAOORDPIU-UFWORHAWSA-N	312.764	3.070	30	50	DGEA	
CC#CC(=O)NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2	801196569	ZGMYALBVESOKNQ-AWEZNQCLSA-N	310.422	3.055	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	100515950	BKZMRCCKRNYMKS-MRXNPFEDSA-N	317.410	3.279	30	50	DGEA	
C=CCN1CCN(Cc2ccccc2-c2ccco2)CCC1=O	199304542	ZJSNLOIBVYGDNW-UHFFFAOYSA-N	310.397	3.167	30	50	DGEA	
Cc1cc(OC(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1	169904656	FTVLDBHZEMFMKS-UHFFFAOYSA-N	302.101	3.193	30	50	DGEA	in-vitro
CN(Cc1cc(C#N)cs1)C(=O)c1ccc(-c2cn[nH]c2)cc1	1157478836	ZVWOSZFMKYYGOY-UHFFFAOYSA-N	322.393	3.282	30	50	DGEA	
C=C(Cl)CN(CC(=C)Cl)S(=O)(=O)c1ccc(C)cc1	157898	BUALFGQTFBAERF-UHFFFAOYSA-N	320.241	3.491	30	50	DGEA	
C/C(=C\C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1)C(C)(C)C	221801065	NNABYCDMCZPVKM-FMIVXFBMSA-N	323.400	3.257	30	50	DGEA	
C=C(Br)CN[C@@H](C)c1nc(Cc2ccccc2)no1	185394390	MLWREWBANWYCEI-NSHDSACASA-N	322.206	3.220	30	50	DGEA	
C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CCCC[C@@H]2C(F)(F)F)C1	170652261	GETVCDPVRHHLSB-AGIUHOORSA-N	305.388	3.402	30	50	DGEA	
N#CCC1CCN(C(=O)Nc2ccc3nscc3c2)CC1	1615614209	OCOTXHRTBJWTHY-UHFFFAOYSA-N	300.387	3.454	30	50	DGEA	
C=CCC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1	11936205	FBEQGXDDSPTZKW-UHFFFAOYSA-N	301.777	3.191	30	50	DGEA	
C=CCOc1ccc(CNC[C@@H](O)c2ccccc2)cc1OC	19872180	GRYYLOLBMBYLBN-QGZVFWFLSA-N	313.397	3.083	30	50	DGEA	
Cc1noc([C@@H](/N=C(/O)c2cscc2C)C2CCOCC2)n1	328613454	SAJKZMXSMGTRSB-ZDUSSCGKSA-N	321.402	3.220	30	50	DGEA	
CCc1ccc(S(=O)(=O)/N=C(/S)Nc2ccccc2)cc1	13545193	HQEGBBLRQUEPOS-UHFFFAOYSA-N	320.439	3.336	30	50	DGEA	
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1Cl	4133561	UUIAZIQILPHGSI-AWEZNQCLSA-N	320.776	3.039	30	50	DGEA	
CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1	4755400	BCLZKVFTVWRTDY-XQRVVYSFSA-N	304.190	3.375	30	50	DGEA	
CC(C)N(C(=O)C(=O)c1cccn1-c1ccccc1C#N)C(C)C	4054762	BDGJONZFLQQPEC-UHFFFAOYSA-N	323.396	3.177	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)Cn1ccc(=O)c2ccccc21	215008691	LIHWUKYSTUZARY-HOTGVXAUSA-N	322.408	3.123	30	50	DGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCc3cc(C#N)ccc32)N=N1	1875368565	ARDAAIFXGFMGLZ-KRWDZBQOSA-N	320.396	3.060	30	50	DGEA	
CC[C@H](C(=O)O/N=C(\N)c1ccc(OC)cc1)c1ccccc1	4845281	IXCOKPQXOSBIOP-INIZCTEOSA-N	312.369	3.053	30	50	DGEA	
CC(C)COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N	170008741	SNSQWGWAHZHFQE-UHFFFAOYSA-N	319.185	3.031	30	50	DGEA	
C(=N\Nc1ncnc2sc3c(c12)CCCC3)\c1cccnc1	32609436	QASRZISUJOVIQG-UKWGHVSLSA-N	309.398	3.411	30	50	DGEA	
N#Cc1ccc(F)cc1CN1Cc2cnn(-c3ccccc3)c2C1	339804310	PLBFYSARFANIJQ-UHFFFAOYSA-N	318.355	3.399	30	50	DGEA	
N#Cc1cc2c(nc1N1CCC(c3ccncn3)CC1)CCCC2	298620591	PCEZTQWLKDLUBY-UHFFFAOYSA-N	319.412	3.006	30	50	DGEA	
C=CCN1CC[C@@H](N(C)c2ccc(-c3nccs3)cc2)C1=O	408524563	VREAEEWMSIJZOG-OAHLLOKOSA-N	313.426	3.033	30	50	DGEA	
C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1cccs1	4333702	ANVRKLRKVWMWOK-DJKKODMXSA-N	320.381	3.323	30	50	DGEA	
Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2F)o1	5969436	YXSAGXCHNUASIJ-LZYBPNLTSA-N	302.334	3.157	30	50	DGEA	
CC[C@@H](C#N)N(C)C(=O)c1ccc(-c2noc(C(F)F)n2)cc1	594086761	BOKIEVBFCRRCBY-NSHDSACASA-N	320.299	3.048	30	50	DGEA	
CC[C@@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1C	1307701282	CYXDKYAOVRJQDM-NWDGAFQWSA-N	305.809	3.271	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2CCC[C@H]2Cc2ccccn2)N=N1	2325886077	KGUNDGNCQZJDKS-RDJZCZTQSA-N	324.428	3.265	30	50	DGEA	
N#Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12	188977	YYYWOEVFMJNSAA-UHFFFAOYSA-N	315.376	3.492	30	50	DGEA	aggregator
Cc1nc(S[C@H](C(N)=O)c2ccccc2)c(C#N)c(C)c1C	4734579	AHNSVLXRPVZMJI-HNNXBMFYSA-N	311.410	3.197	30	50	DGEA	
O[C@@](C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1	4819719	DQFQFRBUYJPXKR-FQEVSTJZSA-N	309.384	3.161	30	50	DGEA	
C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Oc1ccccc1F	4984777	WYXXJUDHPBIOBG-CHWSQXEVSA-N	304.317	3.043	30	50	DGEA	
CC(C)(C)c1cc(-c2cccn2-c2ncccn2)c(C#N)c(N)n1	71662153	UOCGHKQFQUQKPE-UHFFFAOYSA-N	318.384	3.081	30	50	DGEA	
CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)N(C)C[C@H]2C)cc1	245232344	SZLKYLKGKTXXLR-OFGXNVERSA-N	318.417	3.348	30	50	DGEA	
CC(C)(C)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]	169935985	JGGKCJSMOIHHHW-UHFFFAOYSA-N	320.198	3.104	30	50	DGEA	in-vitro
C=C(C)[C@H]1CC=C(CN(CCCN(C)C)CCCN(C)C)CC1	2498324	LQXJSGDFIIIKKO-FQEVSTJZSA-N	321.553	3.494	30	50	DGEA	
CCOc1cc(/C=C/C(=O)c2ccnn2C)ccc1OC(F)F	6487510	JXIQWXJFXLIAFK-GQCTYLIASA-N	322.311	3.316	30	50	DGEA	
N#Cc1cc(-c2ccc(N3CCOCC3)cc2)cn1C(F)F	426541641	UVFSATGWFRCAPZ-UHFFFAOYSA-N	303.312	3.258	30	50	DGEA	
COCCNc1nc(-c2ccc(C#N)cc2)cc(C(C)(C)C)n1	824445004	ZUKYJXGJMXSZHD-UHFFFAOYSA-N	310.401	3.371	30	50	DGEA	
Cc1c(CN(C)Cc2cc(-c3ccccc3)n[nH]2)cc(C#N)n1C	584901546	CVBJEKBFZGVOCD-UHFFFAOYSA-N	319.412	3.227	30	50	DGEA	
CC(=O)Nc1ccc(NC(=O)N[C@@H](CC#N)c2ccccc2)cc1	170600038	IULZYCJHEKECOM-KRWDZBQOSA-N	322.368	3.421	30	50	DGEA	
O=C(O)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1	457735	GLZSDIMNGWESIQ-LICLKQGHSA-N	324.365	3.188	30	50	DGEA	
Cc1cc(N2C[C@H](C)O[C@H](C)C2)n2c(nc3ccccc32)c1C#N	17752365	CDVZJOQCXTYANO-OKILXGFUSA-N	320.396	3.281	30	50	DGEA	
CCOc1ccc([C@@H](COC)/N=C(/O)c2cscn2)cc1	328590652	ZAVAFIBTWVVIMC-CYBMUJFWSA-N	306.387	3.234	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@@H](O)C[C@@H]1c1cccc(F)c1	343234392	JSPSTPIIKKJVKE-SUMWQHHRSA-N	300.308	3.149	30	50	DGEA	
CCOC(=O)c1c(C)ccnc1CSc1cc(C#N)ccn1	865352986	KADFTIPWGHASBZ-UHFFFAOYSA-N	313.382	3.126	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H](c2ccccn2)C2CCC2)N=N1	952879824	BHDDKMMJRLDUJN-QGZVFWFLSA-N	310.401	3.395	30	50	DGEA	
COC1(C#N)CC(C(=O)OC2CC(c3cc(F)cc(F)c3)C2)C1	1875299531	OBKDSWKLSIJBGE-UHFFFAOYSA-N	321.323	3.073	30	50	DGEA	
COc1ccc(C(=N)NOC(=O)CC2CCCCC2)cc1OC	4553347	IARJWTXQXAZPBT-UHFFFAOYSA-N	320.389	3.047	30	50	DGEA	
Cc1ccccc1C[C@@]1(CO)CCCN(c2ncccc2C#N)C1	67982083	ZAJNEXHFDWAAOD-FQEVSTJZSA-N	321.424	3.083	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1C[C@@H](C)O[C@H](c2ccsc2)C1	253420725	LFHMJGDQAHKKEE-DMRZNYOFSA-N	321.442	3.018	30	50	DGEA	
CCn1cc(C(O)=Nc2c(C)noc2C)c(C(F)(F)F)n1	331255580	ALLFGFAKSXBZTN-UHFFFAOYSA-N	302.256	3.163	30	50	DGEA	
Cc1nsc(NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2CC3)c1C#N	333852141	NUBZVOFBQWKZHY-SDDRHHMPSA-N	302.403	3.047	30	50	DGEA	
C=CCN1CC2(CCC1=O)CCN(CC[C@H](C)SC)CC2	92078371	OIXQGGJLWBJSFQ-HNNXBMFYSA-N	310.507	3.019	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2=O	257346011	OKXATFXGCKKLQI-MZFXCCFASA-N	317.429	3.319	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)c(F)c1	281216192	KAUUKZOGGIOLET-NXHRZFHOSA-N	302.393	3.213	30	50	DGEA	
C=CCN(C(=O)NCCc1c[nH]c2ccc(F)cc12)C1CC1	271572451	PVVNLCUCBNPLAS-UHFFFAOYSA-N	301.365	3.210	30	50	DGEA	
Cc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1O	1772493184	GEMAKOXBPAUCGL-JYRVWZFOSA-N	323.304	3.380	30	50	DGEA	
CCOC(=O)CCC[C@](C#N)(CCN(C)C)c1ccccc1	5592148	TWFGFHDRKVOXMB-GOSISDBHSA-N	302.418	3.133	30	50	DGEA	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1	2390789	UDCXBMVJCUUPMR-XDHOZWIPSA-N	313.426	3.084	30	50	DGEA	
COCCOc1ccc(C(=O)/C=C/c2ccns2)cc1OC	864086401	DLINSNYRSQAWAO-SNAWJCMRSA-N	319.382	3.073	30	50	DGEA	
C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	5195091	FHAGACMCMQYSNX-HNNXBMFYSA-N	307.349	3.277	30	50	DGEA	endogenous,in-man
C#CCCC1(CCC(=O)Nc2nc(-c3ccc[nH]3)cs2)N=N1	2325892316	IVCGYJDSJPZUGX-UHFFFAOYSA-N	313.386	3.432	30	50	DGEA	
CCCC(=O)C1=C(SCC)CC(C)(C)[C@@H](C(=O)OC)C1=O	287415	BUBCOZDKXIXSCP-CYBMUJFWSA-N	312.431	3.151	30	50	DGEA	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C)cc1C	100298885	FQUHMPHDVMXEOA-LVZFUZTISA-N	306.369	3.494	30	50	DGEA	
C=C(C)[C@H]1Cc2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2C1	519152	JGBFYSBLLQUYAU-AWEZNQCLSA-N	316.426	3.028	30	50	DGEA	biogenic
COc1cnc(N=C(O)[C@@H](C)Oc2cccc(C(C)=O)c2)s1	328590011	VMINJVZDFJAWFK-SNVBAGLBSA-N	320.370	3.410	30	50	DGEA	
Cn1ccc(Nc2ccccc2NC(=O)c2ccc(C#N)s2)n1	1636692699	DGLZEJLTKLIKJK-UHFFFAOYSA-N	323.381	3.349	30	50	DGEA	
O=C(O/N=C/c1cccc([N+](=O)[O-])c1)c1c(F)cccc1F	1386475	WUAJFDGFIRDHKM-CAOOACKPSA-N	306.224	3.064	30	50	DGEA	
O=C1CCCC2=C1C(c1ccc(O)cc1)C1=C(CCCC1=O)N2	19731903	LFRCZBFNPLFEDX-UHFFFAOYSA-N	309.365	3.093	30	50	DGEA	
Cc1cc(C)n(-c2cc(N/N=C/c3cccc(F)c3)nc(C)n2)n1	4595610	AFOHMDCGLBBQGB-VXLYETTFSA-N	324.363	3.173	30	50	DGEA	
COc1cccc(/C=N/NC(=S)Nc2ccccc2)c1OC	5586829	XVTCYYXAEMLFEG-GZTJUZNOSA-N	315.398	3.024	30	50	DGEA	
C=C(C)Cn1nc(-c2ccc(C)o2)nc1[C@H]1CCn2nccc2C1	1857677570	IHPDMNYXQSYPDZ-AWEZNQCLSA-N	323.400	3.349	30	50	DGEA	
Cn1cc(-c2ccnc(/C=C/c3c(F)cc(C#N)cc3F)n2)cn1	225588811	BBFIUKQRICMTMG-NSCUHMNNSA-N	323.306	3.197	30	50	DGEA	
Cc1ccc(CN2CCN(N=Cc3ccccc3O)CC2)c(C)c1	252320618	FGGHCLKXAKTTDB-UHFFFAOYSA-N	323.440	3.161	30	50	DGEA	
CCOCCNC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1	584896343	ZLKXOQLUXDGEBX-UHFFFAOYSA-N	323.396	3.003	30	50	DGEA	
CO/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	2990486	DOLQZNKXDOLURM-OQLLNIDSSA-N	317.257	3.276	30	50	DGEA	
CC[C@H](NC(=O)c1ccc(C#N)c(O)c1)c1nc2ccccc2[nH]1	225497128	SATKBLAGRBFLQN-ZDUSSCGKSA-N	320.352	3.021	30	50	DGEA	
C/N=C(/N)SCc1cc(C)nc(-c2ccc(Cl)cc2)n1	129953377	ZTDQWZMZAWZEHG-UHFFFAOYSA-N	306.822	3.283	30	50	DGEA	
C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccccc1-c1ccccc1	132324742	RNHCWBNNPKCXAJ-CQSZACIVSA-N	321.380	3.053	30	50	DGEA	
CCOC(=O)c1cc(Br)c(C#N)c(C(F)F)c1	263625359	ZEZNDJDGXDKMSQ-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C[C@H](Sc1cc(C#N)ccn1)C(=O)N[C@@H]1CCCC[C@@H]1C	195608317	NXWZGRRCFRHZQN-SGMGOOAPSA-N	303.431	3.129	30	50	DGEA	
Cc1ccc([C@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)o1	328634273	TXZFGJBQNHJGGS-YWPYICTPSA-N	303.362	3.117	30	50	DGEA	
CS(=O)(=O)c1ccc(N/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)cc1	1875391287	XNSMTMLGIOKXNZ-OMIUXCPBSA-N	318.442	3.314	30	50	DGEA	
COc1ccc(C)cc1NC(=S)N/N=C/c1ccccc1O	2172541	QFXHQMGPXNMXMF-LICLKQGHSA-N	315.398	3.030	30	50	DGEA	
C=CCc1cc(OC)ccc1OCCCCNCCCOC	4845052	ABXPLYOTNDWTQU-UHFFFAOYSA-N	307.434	3.209	30	50	DGEA	
CCCOc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1	4947227	CYOXGUPVBPNSGM-GIJQJNRQSA-N	306.753	3.070	30	50	DGEA	
C=CCN(CCSc1ccccc1)C(=O)c1cccn1C	55371529	AUKVNBZLCONQEX-UHFFFAOYSA-N	300.427	3.446	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)NCC[C@@H]2CCCN2C)cc1	96139537	FKHONSNUCQGMGU-INIZCTEOSA-N	317.433	3.247	30	50	DGEA	
FC(F)(F)c1nnc(S)n1/N=C/c1ccc(Cl)cc1	1102056	CDCHVVURHZRQBL-PJQLUOCWSA-N	306.700	3.121	30	50	DGEA	
C=CC[C@@H](C(=O)N(C)Cc1cc(OC)ns1)c1ccccc1	952995316	IJKNHBVJZCSWLN-OAHLLOKOSA-N	316.426	3.470	30	50	DGEA	
CNc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1	170004889	BBYXQKQNGLXQDD-UHFFFAOYSA-N	301.117	3.046	30	50	DGEA	
CN(Cc1ccccc1-n1cccn1)C(=O)c1ccc(C#N)cc1	221264936	GDJWMYWNCNHQTA-UHFFFAOYSA-N	316.364	3.016	30	50	DGEA	
C=CCN(CC=C)C(=O)CN[C@@H]1CCC[C@H]1Cc1ccccc1	170607290	BUODLXGUSCLTDA-RBUKOAKNSA-N	312.457	3.188	30	50	DGEA	
COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1	240662	GJHJPGBFQCLNNC-RGVLZGJSSA-N	322.368	3.032	30	50	DGEA	
CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)n1C	5607335	DNPIQHJNZDPTCU-UHFFFAOYSA-N	313.426	3.338	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1	6698153	PBARKPOZKZGSBJ-UHFFFAOYSA-N	324.380	3.486	30	50	DGEA	
C[C@@H]1c2cc(F)cc(F)c2CCN1c1ncc(C#N)cc1F	413225269	FXRPOJQTDPAIOW-SECBINFHSA-N	303.287	3.494	30	50	DGEA	
CCCCN(CC#Cc1ccccc1)C(=O)[C@H]1CC12CCNCC2	55368985	WIOVHCVANYIRHM-LJQANCHMSA-N	324.468	3.057	30	50	DGEA	
C[C@@H](CC#N)NC(=O)CC[C@H](O)c1ccc(C(C)(C)C)cc1	253404634	OMDWAFZKHBRROT-BBRMVZONSA-N	302.418	3.216	30	50	DGEA	
Cc1nc(CC(C)C)oc1C(=O)N(C)Cc1cccc(C#N)c1	188460087	BVDGERKOHMOBMH-UHFFFAOYSA-N	311.385	3.325	30	50	DGEA	
N#Cc1cccc(NC(=O)c2cccc(NC(=O)C(F)F)c2)c1	194334319	LFJRMANLJDHLNY-UHFFFAOYSA-N	315.279	3.014	30	50	DGEA	
COc1ccccc1-c1nnc(S)n1/N=C/c1cccs1	5911695	FBMNUXRMZKKVDQ-OQLLNIDSSA-N	316.411	3.186	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S	13476514	KZNCMDGPXWUMGD-JLHYYAGUSA-N	304.440	3.140	30	50	DGEA	
CCOC(=O)C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1	1772801407	KHDFVDNYDZPIHP-AWEZNQCLSA-N	304.195	3.355	30	50	DGEA	
C=CCOc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1	4842577	PQZJANMWQINRPR-UHFFFAOYSA-N	316.445	3.290	30	50	DGEA	
C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(C)nn1	67804230	MAKMHZWVOJGGGH-QGZVFWFLSA-N	312.417	3.026	30	50	DGEA	
CC(C)(C)OC(=O)[C@H]1[C@H](CN(CC#N)C2CCCC2)C1(C)C	170616048	NMFVTFFTTKYTFS-LSDHHAIUSA-N	306.450	3.368	30	50	DGEA	
Cc1c(Cl)cnc(N2CC[C@H](C(C)(C)C)[C@@H](O)C2)c1C#N	408193766	DVTHPCNMNZLIOB-JSGCOSHPSA-N	307.825	3.148	30	50	DGEA	
N#Cc1cccc(N2CCC[C@](CO)(CCc3ccccc3)C2)n1	67714294	DBVJVGBVDGHINC-FQEVSTJZSA-N	321.424	3.165	30	50	DGEA	
C#CC1(NC(=O)[C@@H]2CN(Cc3ccccc3)C(C)(C)C2)CCCC1	2325827801	QQWGCGJULCWQOU-SFHVURJKSA-N	324.468	3.349	30	50	DGEA	
O=C1C[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1	4520725	DJMOJUFBMREVCO-NSHDSACASA-N	309.287	3.316	30	50	DGEA	
C=CCNC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Cl)c1C1CC1	2781220	NNIPNQPQFDVNRK-SSDOTTSWSA-N	321.730	3.296	30	50	DGEA	
N#Cc1nccnc1Oc1ccc(-n2ncc3ccccc32)cc1	340793100	HZCVNWWOLJXOQN-UHFFFAOYSA-N	313.320	3.479	30	50	DGEA	
Cc1cc(NC[C@H](O)CC(C)C)n2c(nc3ccccc32)c1C#N	170600303	QJQVPVCSXHNWES-CQSZACIVSA-N	322.412	3.487	30	50	DGEA	
N/C(=N\OC(=O)[C@@H](c1ccccc1)C1CCCC1)c1ccccn1	5093317	CUIGWUGNRWTPFE-KRWDZBQOSA-N	323.396	3.219	30	50	DGEA	
C=CCCC(=O)N[C@H]1CCCN(CCCc2ccccc2)C1	12573715	UFBMQGOQJRQUTO-SFHVURJKSA-N	300.446	3.166	30	50	DGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccccc2)cc1	19138464	ACLNHPNGRJDJAN-MRXNPFEDSA-N	307.349	3.203	30	50	DGEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1Cl	306949452	WCKMUVOKIDTCMH-UHFFFAOYSA-N	302.994	3.301	30	50	DGEA	
C=CCOc1ccccc1OCCCN1C[C@@H](C)O[C@H](C)C1	20652641	FGIOIGOZSVBXRB-HZPDHXFCSA-N	305.418	3.130	30	50	DGEA	
C=CCc1cc(-c2nccn2-c2ccc(C(N)=O)cc2)ccc1O	82086889	CGYQUOXUCPVFDE-UHFFFAOYSA-N	319.364	3.072	30	50	DGEA	
C/C(Nc1cc(Cl)ccc1Cl)=C1/C(=O)O[C@@H](C)C1=O	604418729	RDPMIHQTOFLCFS-KSRYWAHESA-N	300.141	3.194	30	50	DGEA	
O=C1CS/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)N1	5649341	UGMJCYJUKZBKHS-FRKPEAEDSA-N	319.773	3.153	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)N=c1cc[nH]cc1C	328617216	CMICYJNOSHYYGG-GFCCVEGCSA-N	316.430	3.023	30	50	DGEA	
N#Cc1nn(CCCCC2CCOCC2)cc1Br	1775992358	LQRKPVHAZIEHAE-UHFFFAOYSA-N	312.211	3.114	30	50	DGEA	
Cn1cc([C@@H](NCC#Cc2ccccc2F)c2ccccc2)cn1	2325827681	NGPLIRSLGAXCQP-FQEVSTJZSA-N	319.383	3.290	30	50	DGEA	
CC(=O)Nc1ccc(/N=C/C(Cl)=C(/Cl)C(=O)O)cc1	4795290	WBVPHMFEVDRKNN-KNGITSSASA-N	301.129	3.121	30	50	DGEA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc(C#N)cc1	6702597	NRUBDGHEJJAZHR-UHFFFAOYSA-N	303.321	3.169	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3ccccc3F)CC2)cc1	20189727	MXQQJDDRPFKJMF-KGENOOAVSA-N	311.404	3.286	30	50	DGEA	
OC(=Nc1ccc(F)cn1)N1CCC(Cc2cccnc2)CC1	328589005	WKXPPTCABSGPDN-UHFFFAOYSA-N	314.364	3.116	30	50	DGEA	
CCSc1ncc(-c2nccn2-c2cc(C#N)ccc2O)cn1	77338589	MRILPYCCEPMHGX-UHFFFAOYSA-N	323.381	3.019	30	50	DGEA	
N#C[C@@H]1CCC[C@@H](N[C@@H]2CCO[C@H]2c2ccc(F)c(F)c2)C1	601287450	IXJQOESQKFWJHQ-ZPUIDXCVSA-N	306.356	3.467	30	50	DGEA	
Cn1nccc1[C@@H]1CCCCN1CCCC1(C#N)CCOCC1	369615221	KAFKOGISJAWQOV-KRWDZBQOSA-N	316.449	3.048	30	50	DGEA	
C=CCCC(=O)N1CCC[C@H](Nc2ccc(OC)c(OC)c2)C1	11938199	LXYFTHQYYHELBQ-HNNXBMFYSA-N	318.417	3.073	30	50	DGEA	
COc1ccc(/C(C)=N/Nc2nc(C)c(C(C)=O)s2)cc1	4578130	SMDCEUZLUZYTLZ-RQZCQDPDSA-N	303.387	3.499	30	50	DGEA	
Cn1c(N/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)nc2ccccc2c1=O	1875390287	OETMTRXKDFVEJE-PKHRNAFLSA-N	322.412	3.158	30	50	DGEA	
Cc1sc(NC(=O)c2ccccc2C(=O)O)c(C#N)c1C	61869	KDDSFSOYTBBKRM-UHFFFAOYSA-N	300.339	3.187	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1F	343769772	JZGFCNJADDPZIJ-FUHWJXTLSA-N	314.335	3.144	30	50	DGEA	
N#Cc1cccc(-c2cn(CCSc3ccccn3)nn2)c1	91645591	KGZHZMLELMHNFB-UHFFFAOYSA-N	307.382	3.004	30	50	DGEA	
N#Cc1c(NCc2ccccc2-n2ccnc2)nc2ccccn12	170604242	XRUMSDOCLJWYNF-UHFFFAOYSA-N	314.352	3.004	30	50	DGEA	
C#Cc1cccc(N(C(=O)c2ncc(F)cc2F)C(C)C)c1	192272152	BNZNKIGOFGHPAX-UHFFFAOYSA-N	300.308	3.396	30	50	DGEA	
Cc1ccccc1C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O	4075917	VQOSRGSWAUCVNL-QUYZQLMHSA-N	323.421	3.159	30	50	DGEA	
Cc1nc(N2CCC(c3ccnc(O)c3)CC2)c(C#N)c(C)c1C	1772817681	UUSGZXRRNUIACW-UHFFFAOYSA-N	322.412	3.363	30	50	DGEA	
Clc1nccnc1N/N=C/c1ccc(Br)cc1	4947204	DSPDMFWCZQPGPI-FRKPEAEDSA-N	311.570	3.339	30	50	DGEA	
COc1cnc(N=C(O)[C@H](C)Oc2cccc(C(C)=O)c2)s1	328590010	VMINJVZDFJAWFK-JTQLQIEISA-N	320.370	3.410	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	253427131	DJNKFKJKAUNHCW-MWDXBVQZSA-N	308.466	3.456	30	50	DGEA	
CC(C)N1CC[C@@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	299798373	SRAWJUMIBUAJFC-SFHVURJKSA-N	311.473	3.274	30	50	DGEA	
CC(C)[C@H](CNC(=O)N1CCC(C#N)CC1)Cc1ccccc1	191097227	CIUUGUNATMKRFV-SFHVURJKSA-N	313.445	3.446	30	50	DGEA	
CC(C)(C)OC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21	5567151	PIKKILFTAOEBRU-UHFFFAOYSA-N	323.416	3.319	30	50	DGEA	
CCOc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1	15685322	ATHHCOMWXIGCGI-SILNSSARSA-N	309.413	3.241	30	50	DGEA	
O=C1c2ccccc2CN1/N=C/c1cc(-c2ccccc2)n[nH]1	1875258648	LUKOTMUAHMTZIY-YBFXNURJSA-N	302.337	3.067	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2cccc3[nH]ccc23)cnn1C	328613368	RSSPBTHLTOCJPK-DLBZAZTESA-N	324.384	3.045	30	50	DGEA	
CC(C)(C)OC(=O)CCCN1CCC[C@@]2(CCCCO2)[C@H]1C#N	366100198	WMGYFSZQGJYMQU-QAPCUYQASA-N	322.449	3.036	30	50	DGEA	
Cc1c(CN2CCC[C@@H](C(=O)c3ccccc3)C2)cc(C#N)n1C	72457045	FYBSOIBWPCMKPG-QGZVFWFLSA-N	321.424	3.300	30	50	DGEA	
N#Cc1cccc2ncn(Cc3ccc(C4CC4)cc3)c(=O)c12	2325829906	VWENOEXCTHOOQQ-UHFFFAOYSA-N	301.349	3.194	30	50	DGEA	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1	6493586	HJNSUYPWRIWHNL-OAHLLOKOSA-N	311.312	3.034	30	50	DGEA	
C=CCc1cc(C)c(OCCCN2CCN(C)CC2)c(C)c1	20652656	NXULWLODKXVHOU-UHFFFAOYSA-N	302.462	3.048	30	50	DGEA	
Cc1nc(N)sc1-c1cc(-c2ccsc2)c(C#N)c(N)n1	71771550	GEQQSOXNGJLGAL-UHFFFAOYSA-N	313.411	3.278	30	50	DGEA	
Cc1cnc(C)c(-c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)n1	426477247	QKJKSMNUMRPOLW-OAHLLOKOSA-N	320.396	3.136	30	50	DGEA	
CCn1cc(NC(=O)N[C@H](CCC#N)c2ccccc2)ccc1=O	163543898	CRIBOEIDCCWFLZ-MRXNPFEDSA-N	324.384	3.035	30	50	DGEA	
C#CCCC1(CCC(=O)N2COCC[C@H]2c2ccccc2)N=N1	2325886636	CZUZCRPLPIJANC-INIZCTEOSA-N	311.385	3.290	30	50	DGEA	
C=C/C(O)=N/C[C@H](c1c(F)cccc1F)N1C[C@H](C)O[C@@H](C)C1	328596889	BGLFTUKQMCTADL-SLEUVZQESA-N	324.371	3.258	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1cccc(C#N)c1	328620413	GZEKMNSWCUQVIQ-NVXWUHKLSA-N	324.384	3.009	30	50	DGEA	
OCC#Cc1ccc(-c2nccn2-c2ccc3[nH]ccc3c2)cc1	72420375	UNJHJPJUSJUEKV-UHFFFAOYSA-N	313.360	3.364	30	50	DGEA	
Cc1sc2ncn(/N=C/c3c(F)cccc3F)c(=O)c2c1C	91858	UMRDZLJCLKKIRK-KPSZGOFPSA-N	319.336	3.235	30	50	DGEA	
C=CCN1C(=O)S/C(=C/c2ccc(OC)c(OCC)c2)C1=O	982456	QMEXVIKLOUGKHX-GXDHUFHOSA-N	319.382	3.316	30	50	DGEA	
C=CC[C@@H](NC(=O)c1cc2c(s1)CCOC2)c1ccncc1	734457049	FTTMLVZUUJWEBX-CQSZACIVSA-N	314.410	3.263	30	50	DGEA	
C=CCN(C)C(=O)c1coc(COc2cccc3cccnc23)n1	67804815	FYGQBGPAMWVPGI-UHFFFAOYSA-N	323.352	3.060	30	50	DGEA	
N#Cc1ccnc(NCC2(c3ccc(F)cc3)CCOCC2)c1	283839945	SYJHDBJEDLIUGP-UHFFFAOYSA-N	311.360	3.253	30	50	DGEA	
Cc1c(CN(C)Cc2c[nH]nc2-c2ccccc2)cc(C#N)n1C	670460773	MYWNUVOEIBQNKI-UHFFFAOYSA-N	319.412	3.227	30	50	DGEA	
CC1(C)OB(/C=C/CN2CCC(C(F)(F)F)CC2)OC1(C)C	169976586	OSHWMNZNCOZQEZ-VMPITWQZSA-N	319.176	3.448	30	50	DGEA	
C=CCCC(=O)NC[C@H](c1ccc(Cl)cc1)n1ccnc1	408518076	SVXIZQBORFICSP-OAHLLOKOSA-N	303.793	3.208	30	50	DGEA	
CCOC(=O)c1sc(N/N=C/c2ccc(F)cc2)nc1C	4528679	ZFTFSLICIXUBBQ-LZYBPNLTSA-N	307.350	3.213	30	50	DGEA	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Cl)cc1	4820696	LRXOOFSGJNOMHK-UHFFFAOYSA-N	316.744	3.238	30	50	DGEA	
CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	4820954	GARCBSJGVRQAJH-LLVKDONJSA-N	319.474	3.271	30	50	DGEA	
Cc1ccc(N2C[C@H](Nc3nc(C)c(C)cc3C#N)CC2=O)cc1	826767309	VVQRBVHQTMCCOE-MRXNPFEDSA-N	320.396	3.096	30	50	DGEA	
O=C(/C=C/c1cccnc1)c1cc(Br)ccc1O	4845340	OYJFXYTWHZAQPD-HWKANZROSA-N	304.143	3.446	30	50	DGEA	
C=CCn1cc(CN[C@@H](Cn2cccn2)c2ccccc2)c(C)n1	55385026	YMIBZTUGUAHFQM-IBGZPJMESA-N	321.428	3.105	30	50	DGEA	
CN(Cc1ccccn1)[C@@H]1CCCN(c2ccc(C#N)cc2)CC1	275482059	BAVJGQJEOJPNOA-LJQANCHMSA-N	320.440	3.444	30	50	DGEA	
C#CC[C@H](OC(=O)c1ccc(-n2ccnc2)cc1)c1ccccn1	170591945	DEIMFCLQHAWNKV-SFHVURJKSA-N	317.348	3.189	30	50	DGEA	
Cc1nn(-c2ccccc2)c(O)c1/C=N/NCc1ccccc1	6383603	TVACENICHLTQPO-DEDYPNTBSA-N	306.369	3.010	30	50	DGEA	
N#Cc1ccc2ccn(CC(=O)N3CCCc4ccccc43)c2c1	614812	MRIOARXGTWUECS-UHFFFAOYSA-N	315.376	3.492	30	50	DGEA	aggregator
COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2F)c1C	4838026	AEKVSWUJLKDION-UHFFFAOYSA-N	312.300	3.045	30	50	DGEA	
C#Cc1cncc(C(=O)NCCOc2cccc3ccccc23)c1	225503921	JNRHVMBEEMKJEP-UHFFFAOYSA-N	316.360	3.025	30	50	DGEA	
N#Cc1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN21	1386621	BXUXPVWVMRMHJT-KRWDZBQOSA-N	321.355	3.213	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(c3nc4ccccc4o3)C2)n1	328614614	WIVKXTRAFWUPBE-LBPRGKRZSA-N	311.345	3.084	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](N)c1ccnc2ccc(OC)cc12	242648787	RIEKOKLABHBCGI-ITHTXLDVSA-N	323.440	3.140	30	50	DGEA	
Cc1cc(C(=O)N2CCCCC[C@@H]2c2cccn2C)ncc1C#N	590902436	YKUYOAMADXKGQA-GOSISDBHSA-N	322.412	3.358	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3nc(C)c(C)s3)C2)n1	328622908	ITEIKBLOCDPMHT-ZDUSSCGKSA-N	319.434	3.011	30	50	DGEA	
Clc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1	244626639	FPOJNXYBFPHMSF-UHFFFAOYSA-N	313.832	3.492	30	50	DGEA	
Cc1nn(C)c(C)c1CN(C(=O)Nc1cccc(C#N)c1)C1CC1	826791860	YRDYFRTWGBANSV-UHFFFAOYSA-N	323.400	3.105	30	50	DGEA	
C=CCSc1nnc([C@H]2CCCN(C/C(C)=C/C)C2)n1C	14953603	QZUPVGZLKYVCCA-BLXFFLACSA-N	306.479	3.239	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@@H](C#N)[C@H](c2ccccc2)C1	366499725	YYAAMDCSAZNBHY-MJGOQNOKSA-N	305.356	3.437	30	50	DGEA	
CN(CC(C)(C)C#N)C(=O)Nc1cc(C(F)(F)F)ccn1	455095669	CIUXOVXAEGVKHR-UHFFFAOYSA-N	300.284	3.114	30	50	DGEA	
CC1(C)OB(c2ccc(-c3ccc(C(=O)O)cc3)cc2)OC1(C)C	498047704	MZOYPTHOMOYJEZ-UHFFFAOYSA-N	324.185	3.351	30	50	DGEA	
CC(C)(C)[C@@H]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@H]1O	408194185	HCOVDRMFMYEVQZ-NVXWUHKLSA-N	313.445	3.065	30	50	DGEA	
C=CCN(C)C(=O)NCCc1ccc(-c2csc(C)n2)cc1	153517310	XBUQZJYUFTVSJU-UHFFFAOYSA-N	315.442	3.488	30	50	DGEA	
CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1	3612892	KWOTUMJKAISWSK-UHFFFAOYSA-N	318.423	3.275	30	50	DGEA	
CN=[S@@](C)(=O)c1cccc(N=C(O)[C@H]2CCCCC(O)=N2)c1	328598341	LOIMBJFSIYYROM-DMZKTXOQSA-N	323.418	3.260	30	50	DGEA	
CCCN(Cc1ccc(C#N)cc1)C(=O)C1=C(C)OCCS1	253419204	FTZBEGZGJSDNGB-UHFFFAOYSA-N	316.426	3.292	30	50	DGEA	
CCCCCCC[C@@H]1N=C(N)N=C(N)N1c1cccc(C)c1	97973065	WVZXAZHRFNXYRX-OAHLLOKOSA-N	301.438	3.131	30	50	DGEA	
N#C[C@H]1CC[C@H](Sc2nnc(-c3ccccc3Cl)n2N)C1	278683657	YXNZUNUJFNHGDL-UWVGGRQHSA-N	319.821	3.097	30	50	DGEA	
C=CCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1	2678028	HJPRWSHTKKQTNE-RAXLEYEMSA-N	305.424	3.473	30	50	DGEA	
C=CCNc1nc(C2CCN(C(=O)C(F)(F)F)CC2)cs1	864097381	UYMYGDMGQSVSAG-UHFFFAOYSA-N	319.352	3.009	30	50	DGEA	
O=C1CSC(=S)N1/N=C/c1c(Cl)cccc1Cl	4973903	XWUYNJLIOLEFCM-YIXHJXPBSA-N	305.211	3.188	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1cc(O)c(C)c(O)c1	55061091	HJSQJJHIOVVXIA-UHFFFAOYSA-N	323.392	3.310	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)NC[C@H]1CCCN1CC	96133740	CMVKMPUAOYDOFH-OAHLLOKOSA-N	317.433	3.247	30	50	DGEA	
CC(C)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C(C)C	2461479	QWIVPNFYXKEMQH-UHFFFAOYSA-N	302.827	3.081	30	50	DGEA	
C=CCOc1ccc(CNc2nnc(-c3ccccn3)s2)cc1	343229707	SFQDQZBBOWUKKU-UHFFFAOYSA-N	324.409	3.777	30	50	DGEA	
CN(Cc1ccccc1)[C@@H]1CCCN(c2ccc(C#N)cn2)C1	72123991	RBKHAXGINIJAHA-GOSISDBHSA-N	306.413	3.054	30	50	DGEA	
Cc1ccc(N2C[C@@H](Nc3nc(C)c(C)cc3C#N)CC2=O)cc1	826767308	VVQRBVHQTMCCOE-INIZCTEOSA-N	320.396	3.096	30	50	DGEA	
CC(C)c1cccc2c1CCN(C(=O)C1(C#N)CCOCC1)C2	189982762	VALRYHMKJXACAH-UHFFFAOYSA-N	312.413	3.015	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H]2CN(CC)CC)N=N1	2325891591	PLIWRWONGUZNPJ-MRXNPFEDSA-N	318.465	3.065	30	50	DGEA	
CSCC[C@@H]1c2nc[nH]c2CCN1Cc1ccccc1C#N	67771791	FTEHHIAAYWUWRV-MRXNPFEDSA-N	312.442	3.134	30	50	DGEA	
CC1(C)OB(C2CCN(C(=O)C3CCCC3)CC2)OC1(C)C	228893794	SOTKHKNCCNVELN-UHFFFAOYSA-N	307.243	3.261	30	50	DGEA	
COc1ccc2[nH]c(CNC(=O)Nc3cccc(C#N)c3)cc2c1	824758402	BNMAMEBBDUNPOU-UHFFFAOYSA-N	320.352	3.370	30	50	DGEA	
Cc1cc(NC(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)c(C#N)cc1N(C)C	408405980	GEECTKRGCZHKLY-ZIAGYGMSSA-N	312.417	3.052	30	50	DGEA	
Cc1cc(Br)cc(C)c1NCc1nccn1CC#N	408514012	JHGLQEFRKWVGSO-UHFFFAOYSA-N	319.206	3.398	30	50	DGEA	
C=C=CC/N=C(/O)C1CCN(C(=O)OCc2ccccc2)CC1	328592235	VRNAXMOVDMLQRK-UHFFFAOYSA-N	314.385	3.333	30	50	DGEA	
N#C[C@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21	390832636	QAPZQBNRGZIXCT-IJXRJRJASA-N	316.404	3.213	30	50	DGEA	
N#C[C@@H]1CCCN(Cc2cnn(-c3cccc(Cl)c3)c2)C1	97413341	BAUVWXSVRKIBGA-ZDUSSCGKSA-N	300.793	3.261	30	50	DGEA	
CC(=O)c1c(C)cc(C)c(Cn2ccc(C)c(C#N)c2=O)c1C	185034295	XWEQLZRFHKTLOO-UHFFFAOYSA-N	308.381	3.205	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CC3=CCCCC3)C2)n1	328609522	DRFVUDPUFMPDNP-OAHLLOKOSA-N	316.405	3.155	30	50	DGEA	
O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)N[C@@H]1C=CCCC1	328626129	LJVCLKQHAKUGRJ-BRWVUGGUSA-N	300.402	3.377	30	50	DGEA	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccn2)c1O	4640198	OCCHNKSQYYDJRF-VIZOYTHASA-N	322.118	3.209	30	50	DGEA	
COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(CC#N)cc1	8492362	KGTPAQXXSPTSPL-ZDUSSCGKSA-N	310.353	3.167	30	50	DGEA	
CC[C@H](c1ccccc1)N1CC(=O)N(c2cccc(C#N)c2)C1=O	170613778	CTAJUQMIHMAFMO-QGZVFWFLSA-N	319.364	3.478	30	50	DGEA	
CC(C)[C@@H](CNC(=O)N1CCC(C#N)CC1)Cc1ccccc1	191097244	CIUUGUNATMKRFV-GOSISDBHSA-N	313.445	3.446	30	50	DGEA	
C[C@@H]1CCCN(/C(N)=N/C[C@H]2CCCC[C@H]2C(F)(F)F)C1	253397892	GETVCDPVRHHLSB-JHJVBQTASA-N	305.388	3.402	30	50	DGEA	
C=CC(=O)N(C)C/C(O)=N/C(c1ccccc1)c1ccccc1	328596977	CBHJUJQYFUZEOE-UHFFFAOYSA-N	308.381	3.377	30	50	DGEA	
CC(C)(C)OC(=O)N1CC([C@@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)C1	1857780322	KMEGAQGISBTUKD-QWHCGFSZSA-N	323.242	3.336	30	50	DGEA	
C=CCc1cc(CN[C@@H](C)Cc2cnccn2)ccc1OCC	55227576	LBBVWFPSXOSLBW-HNNXBMFYSA-N	311.429	3.325	30	50	DGEA	
CN(C)c1cccc(CCC(=O)N[C@](C)(C#N)C(C)(C)C)c1	253416610	ZSFMMLFPNGQBQN-GOSISDBHSA-N	301.434	3.130	30	50	DGEA	
C=CC[C@@H](CC)NC(=O)Nc1ccc(CC(=O)NC(C)C)cc1	253429644	FPSPMBQBAFTWNI-OAHLLOKOSA-N	317.433	3.230	30	50	DGEA	
CCCCCCCC(=O)N1CCC(N2CCOC[C@@H]2C)CC1	408517280	FMUKPCDQHOLKMZ-INIZCTEOSA-N	310.482	3.059	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2cccc(Cl)c2)C(C(=O)OC)=C1C	112504	FDCFEAUUNGXNFZ-UVTDQMKNSA-N	317.772	3.199	30	50	DGEA	
CCOC(=O)CCC[C@@](C#N)(CCN(C)C)c1ccccc1	5592149	TWFGFHDRKVOXMB-SFHVURJKSA-N	302.418	3.133	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccc([N+](=O)[O-])cc1)CCCCC2	19536469	QUWKEEPHCVHNAK-UHFFFAOYSA-N	308.341	3.380	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)c1	252498206	QWTUNCPRGPKITK-LLVKDONJSA-N	321.306	3.079	30	50	DGEA	
N#CCC1(Cn2ccc3ccc(Br)cc3c2=O)CC1	596305319	TWSSRKBAIGWRAO-UHFFFAOYSA-N	317.186	3.458	30	50	DGEA	
C=CCN1C[C@H]2CN(CC3CC3)C[C@@]2(CCc2ccccc2)C1	1772819603	PVTGWJYULPQBHG-LEWJYISDSA-N	310.485	3.449	30	50	DGEA	
C=C(C)C(=O)OCCCCCCCCCCOP(=O)(O)O	5158188	CFKBCVIYTWDYRP-UHFFFAOYSA-N	322.338	3.336	30	50	DGEA	
C=CCN1C(=O)COc2ccc(NC(=O)c3ccccc3C)cc21	12123306	JHMUVNJDKKNLNZ-UHFFFAOYSA-N	322.364	3.159	30	50	DGEA	
Clc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1	19848772	LSJRRRNUMMUDPM-XSFVSMFZSA-N	313.832	3.492	30	50	DGEA	
COc1ccc(-c2cc(=O)c3cc(OCC#N)ccc3o2)cc1	1912046	FPXMHIDYRUSHNZ-UHFFFAOYSA-N	307.305	3.371	30	50	DGEA	
COC(=O)c1sc(NC(=O)c2csc(C)c2)c(C#N)c1C	1055259	DCSDDAYQTMRZTN-UHFFFAOYSA-N	320.395	3.337	30	50	DGEA	
Cc1nn(-c2ccccn2)c(C)c1CN1CCC[C@@H](CC#N)C1	597178454	XKXHIWJLEQGQBE-INIZCTEOSA-N	309.417	3.010	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)N=N1	1616030912	HJJQEMNOEVDDKX-UHFFFAOYSA-N	319.748	3.332	30	50	DGEA	
Cc1cc(C)n(/N=C/c2c(O)ccc3ccccc23)c(=O)c1C#N	198422	MTYIMCIVPKLZKO-SRZZPIQSSA-N	317.348	3.078	30	50	DGEA	
CN(C)c1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1	1303900	PVLZPIQPBRKGGB-MHWRWJLKSA-N	313.386	3.149	30	50	DGEA	
C=CCNC(=O)NCc1cccnc1Oc1ccc(F)c(F)c1	12319642	WOIYTACJHBEJGU-UHFFFAOYSA-N	319.311	3.137	30	50	DGEA	
CC(=N\O)/C(=N\O)C(=O)N(C1CCCCC1)C1CCCCC1	6292579	DOOIBQCEMCKXGV-NLKSIUOISA-N	309.410	3.161	30	50	DGEA	
N=C(O)C1(C/N=C(/O)c2cc(F)cc(Cl)c2)CCOCC1	330923708	DRPMZYCKQSMGLW-UHFFFAOYSA-N	314.744	3.116	30	50	DGEA	
COc1cc(C#N)ccc1NC(=O)c1conc1C1CCCC1	1875287393	IJOGSINLBPNGLS-UHFFFAOYSA-N	311.341	3.465	30	50	DGEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)C[C@@H]3O[C@@]312	8616474	RDZRMCWJXAYYAO-DYRALMAWSA-N	300.398	3.219	30	50	DGEA	
Cc1ncc(N=C(O)N2CCC[C@H]2c2ccncc2)c(C2CC2)n1	328587798	IDZIHEVTHNYXAZ-INIZCTEOSA-N	323.400	3.440	30	50	DGEA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)NCc1ccc(C#N)c(F)c1	595644722	DIXAXLAJOUTPTE-KPZWWZAWSA-N	323.371	3.225	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCOc3ccccc32)N=N1	952881246	LRCGYOUCEZUAJQ-OAHLLOKOSA-N	311.385	3.372	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2CCCN(c3ccccc3)C2)N=N1	952881456	NDIMHCDYHOAHLL-INIZCTEOSA-N	324.428	3.127	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	3831405	LOUPRKONTZGTKE-LHHVKLHASA-N	324.424	3.173	30	50	DGEA	biogenic,fda
C=C[C@](C)(C[C@H]1C[C@H]2CC[C@H]1C2)OC(=O)CCN1CCCC1=O	225409891	IUMLVNOKWAQRPJ-YIOZNXECSA-N	319.445	3.313	30	50	DGEA	
C=CCn1cc(CN[C@@H](C)CCc2ccc(OC)cc2)c(C)n1	55108501	QRXRXFFFZNPGEO-HNNXBMFYSA-N	313.445	3.497	30	50	DGEA	
C[C@@H]1O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H]1O[C@H]1C	146927370	AJMBUNCOYKPKKJ-OMMKOOBNSA-N	314.172	3.102	30	50	DGEA	
C=CCc1cc(CN(C)C[C@]2(C)CCN(C)C2)ccc1OC	952961346	HODJHYQOHOJYHZ-LJQANCHMSA-N	302.462	3.197	30	50	DGEA	
N#C[C@@H]1CCC[C@@H](NCc2sncc2Br)C1	1615001447	RWVSIBTYMADEQQ-RKDXNWHRSA-N	300.225	3.078	30	50	DGEA	
O=C(Oc1ccc(/C=N/O)cc1)c1ccc(Br)cc1	451502	GFUPHRHGERBPGE-CXUHLZMHSA-N	320.142	3.476	30	50	DGEA	
Cc1ccc(C#N)c(N2CCC[C@@H](N(C)Cc3ccccc3)C2)n1	72141951	NLHQDYAMRNRWDB-LJQANCHMSA-N	320.440	3.363	30	50	DGEA	
Cc1cc(N(C)Cc2nnc(-c3ccccc3)o2)nc(C)c1C#N	2356150080	KSPPTOHSJNZMTQ-UHFFFAOYSA-N	319.368	3.257	30	50	DGEA	
COc1cc(C#N)ccc1OCc1nc(-c2cccs2)no1	4384771	VNAWABZBJMZKKO-UHFFFAOYSA-N	313.338	3.257	30	50	DGEA	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1CCCc2cccnc21	225506876	WOQPZDZPUPISMH-IBGZPJMESA-N	318.420	3.472	30	50	DGEA	
CC1(C)OB(c2cc(OCC3CC3)c(N)cc2Cl)OC1(C)C	170003811	PSGPDERWQDKGDS-UHFFFAOYSA-N	323.629	3.010	30	50	DGEA	
Cc1ccc([C@H]2COCCN2Cc2cc(F)ccc2C#N)o1	160484077	HQBMRCMYIANHAV-MRXNPFEDSA-N	300.333	3.172	30	50	DGEA	
N#Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2)s1	1348048350	RQASWXCGNBJOQE-UHFFFAOYSA-N	311.366	3.221	30	50	DGEA	
CC#Cc1ccc(COC(=O)CCc2c(C)nn(C)c2C)cc1	170617252	UDUWCNNXYULSCA-UHFFFAOYSA-N	310.397	3.084	30	50	DGEA	
CC(C)(C)O[C@H]1C[C@@H](CNc2cc[nH]c(=N)c2C#N)C12CCC2	2325789787	MXRRQXSRMITCTJ-WFASDCNBSA-N	314.433	3.152	30	50	DGEA	
CC(C)n1cc(NC(=O)CC2=C(c3ccccc3)CCC2=O)nn1	2356149197	OYPLPNAXEGCXFO-UHFFFAOYSA-N	324.384	3.004	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)N[C@H](C)Cc1cc(C)n[nH]1	55383361	BIDSPAFQTWJOEZ-CYBMUJFWSA-N	313.401	3.034	30	50	DGEA	
C=CCc1cc(C(=O)N2CCC[C@](CC)(CO)C2)ccc1OC	91586673	YDVIKRSTLAOLAQ-IBGZPJMESA-N	317.429	3.048	30	50	DGEA	
CC(=O)N(c1nc(CN(CCC#N)C(C)(C)C)cs1)C1CC1	170667136	AXSVTZGDYZIXRW-UHFFFAOYSA-N	320.462	3.173	30	50	DGEA	
C#CCCC1(CCC(=O)NCCOc2c(C)cccc2C)N=N1	1875381907	LBDYZAGFEBROBP-UHFFFAOYSA-N	313.401	3.154	30	50	DGEA	
CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O	58541260	WKALLSVICJPZTM-UHFFFAOYSA-O	308.508	3.481	30	50	DGEA	in-vitro
CCn1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc1C#N	426485616	LUACCLFMKDAJIH-OAHLLOKOSA-N	309.413	3.440	30	50	DGEA	
Oc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1	1275583	UKORCCOZHSIUAD-RQZCQDPDSA-N	314.345	3.335	30	50	DGEA	
C=CCN1C(=O)COc2ccc(NC(=O)c3ccc(C)cc3)cc21	12125268	KWASPOXSYRZIRB-UHFFFAOYSA-N	322.364	3.159	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1[C@@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2	4686949	AQMBZJFAYLBACQ-CKICMJPISA-N	324.424	3.031	30	50	DGEA	biogenic
CCCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H](C2CC2)O1	1616078364	FDBXTYHFVGWCCH-OALUTQOASA-N	315.461	3.375	30	50	DGEA	
Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cnn(C)c1C	71759426	KWUYJEWWLRCMGG-UHFFFAOYSA-N	303.369	3.220	30	50	DGEA	
CC(=NN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1	239254619	YNJKGNQGQJHYDD-UHFFFAOYSA-N	303.793	3.479	30	50	DGEA	
CCn1cc(NC(=O)N[C@@H](CCC#N)c2ccccc2)ccc1=O	163543787	CRIBOEIDCCWFLZ-INIZCTEOSA-N	324.384	3.035	30	50	DGEA	
N#CC[C@H]1C[C@@H](NC(=O)CCc2c(Cl)cncc2Cl)C1	1875315826	JFJWCJZKPMJANW-AOOOYVTPSA-N	312.200	3.129	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)N[C@@H](CC)c1nc(C)no1	55282296	ALASRVFGFYPIQO-AWEZNQCLSA-N	315.373	3.214	30	50	DGEA	
CC(C)c1nc2cc(O)ccc2c(=O)n1-c1ccc(C#N)cc1	66054809	JFPXRFIBKKSHGY-UHFFFAOYSA-N	305.337	3.086	30	50	DGEA	
CC#CC(=O)N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21	253392324	VNEROUVWNKVJMU-CYBMUJFWSA-N	314.385	3.466	30	50	DGEA	
Cc1ncn(-c2ccc(NC(=O)c3cc(C#N)ccn3)cc2)c1C	360950531	DJOCMHOVVVNLBG-UHFFFAOYSA-N	317.352	3.008	30	50	DGEA	
N#Cc1ccccc1CN1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1	72447147	MVRGUTZPIIHABE-INIZCTEOSA-N	320.392	3.321	30	50	DGEA	
COc1cccc(-c2nc(-c3ccccc3)nc(O)c2C#N)c1	18202329	MNNMAWAAVPQIBU-UHFFFAOYSA-N	303.321	3.396	30	50	DGEA	
C=CCN(Cc1ccsc1)C(=O)[C@H](O)c1cccc(F)c1	1506421927	LEAJRVGATCSASM-OAHLLOKOSA-N	305.374	3.135	30	50	DGEA	
CCOC(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1	441921	BRNPCRZPSLBSKU-UHFFFAOYSA-N	321.332	3.238	30	50	DGEA	
C=CCN1CCN(Cc2c(OC)ccc3ccccc23)CCC1=O	14881967	HCLYXNPRWJZNCR-UHFFFAOYSA-N	324.424	3.069	30	50	DGEA	
COc1ccccc1N1CCN(/N=C\c2ccc(C)cc2)CC1	5009159	ZXVVWQCGNSSCTC-HKWRFOASSA-N	309.413	3.160	30	50	DGEA	
N#C/C(=N/Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1	2904351	HIZSAVZDDKUQKB-KBDCMUJGSA-N	303.797	3.485	30	50	DGEA	
C=CCc1ccc(OC(=O)C[N+](CC)(CC)CC)c(OC)c1	3130529	NABAOOPTUXVYIO-UHFFFAOYSA-N	306.426	3.206	30	50	DGEA	
CO[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1Nc1cncc(C#N)n1	420641582	SSWXPGBCSTYKIB-HYVNUMGLSA-N	308.385	3.111	30	50	DGEA	
N#Cc1c(F)cccc1OC[C@@H]1CCN(C(=O)c2ccccc2)C1	282207421	MLYFSYJXQMCNFI-CQSZACIVSA-N	324.355	3.238	30	50	DGEA	
C=CCNC(=O)N[C@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	12054071	RXINMXNTJLUJPN-AWEZNQCLSA-N	316.449	3.273	30	50	DGEA	
S=C(NCc1ccccc1)N/N=C/c1cccc(Cl)c1	459739	KQIFPPAZYXNZEU-WOJGMQOQSA-N	303.818	3.338	30	50	DGEA	
N#C[C@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	390832635	QAPZQBNRGZIXCT-FRYIKTPZSA-N	316.404	3.213	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2c(O)cccc2OC)cc1OC	48057083	OJJKWXZJVTZRAR-VQHVLOKHSA-N	314.337	3.314	30	50	DGEA	
COc1ccc2c(c1)[C@@H](C(=O)Nc1snc(C)c1C#N)CC2	298540634	CSPNOKHOLHPBRK-LBPRGKRZSA-N	313.382	3.000	30	50	DGEA	
N#Cc1c[nH]c(C(=O)N2CCCC[C@H]2CCc2cccc(O)c2)c1	952985966	UWIWYWQNQLLLFD-INIZCTEOSA-N	323.396	3.219	30	50	DGEA	
COc1ccccc1N[C@@H]1C=CC(=O)[C@@H]1Nc1ccccc1OC	478069	XTNNNRVQNQLSRQ-DNVCBOLYSA-N	324.380	3.104	30	50	DGEA	
Cc1ccc([C@H](C2=C(O)CCCC2=O)C2C(=O)CCCC2=O)o1	103553150	PFBRWSLMCTYVMH-SFHVURJKSA-N	316.353	3.175	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)c1ccnc(OC)c1	55054244	NADWWTVKNKCIKY-UHFFFAOYSA-N	302.399	3.289	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccccc2Br)C1=O	1154876	JGIWEEUMOWZOFN-DHZHZOJOSA-N	322.183	3.119	30	50	DGEA	
N#Cc1cc(-n2ccnc2-c2cnsc2)ccc1N1CCCC1	1857688196	WZTNJYOKPBMIOB-UHFFFAOYSA-N	321.409	3.468	30	50	DGEA	
N#Cc1cc(F)c([C@@H]2NC(=O)c3cc(Cl)ccc3N2)c(F)c1	225587854	OZMHQJZDAFRXKB-AWEZNQCLSA-N	319.698	3.344	30	50	DGEA	
C[C@@H]1COCCN1C(=O)c1ccc(-c2ccccc2C#N)cc1	1875280526	RWHSMXHMYXCGAP-CQSZACIVSA-N	306.365	3.086	30	50	DGEA	
[N-]=[N+]=NCCCCCCCCCCC(=O)ON1C(=O)CCC1=O	202216016	IVJGODXPMKXQTE-UHFFFAOYSA-N	324.381	3.415	30	50	DGEA	
C=CCn1cc(C(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)nn1	2325865128	ODXLKRJHKRMRKD-KBPBESRZSA-N	301.390	3.003	30	50	DGEA	
N#Cc1cc2ccccc2nc1N1CCCC[C@@]2(CCNC2)C1	905680545	PNTWLFBVOUJFNF-IBGZPJMESA-N	306.413	3.076	30	50	DGEA	
C=CCN(CC=C)C(=O)c1ccc(OC)c(Br)c1	615446	AMIJQGAVVRDPIZ-UHFFFAOYSA-N	310.191	3.272	30	50	DGEA	
COc1ccc(OC)c([C@@H]2CCCN2C[C@@H](C#N)CCC#N)c1	229253782	OQMFPLIINGQLBW-PBHICJAKSA-N	313.401	3.284	30	50	DGEA	
N#Cc1ccc(N2CCO[C@H](c3ccc(F)cc3Cl)C2)cn1	185845140	LYGDMEQSVAQOOV-INIZCTEOSA-N	317.751	3.324	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CC[C@]2(O)CCCC[C@H]2C1	328587603	CUXXXFDIJNNMCW-GOEBONIOSA-N	308.447	3.098	30	50	DGEA	
C[C@H]1Cc2cccc(C(=O)N(C)Cc3cc(C#N)cs3)c2O1	887966970	MHCVQTRMCNNTID-NSHDSACASA-N	312.394	3.215	30	50	DGEA	
N#Cc1ccccc1CN1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1	253395348	RZCKYPHUZDLKRM-YJBOKZPZSA-N	314.335	3.144	30	50	DGEA	
Cc1nnccc1N=C(O)N[C@@H]1c2cccc(F)c2CC[C@H]1C	330167849	ZLOBJCWQROFZEP-HWPZZCPQSA-N	314.364	3.383	30	50	DGEA	
N#Cc1ccccc1CN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F	178906530	MXNSJQRYPURSHY-CRAIPNDOSA-N	314.335	3.144	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(C(=O)CCCOc2ccccc2)C1	91707593	OTOCCCAYAOUWKI-LJQANCHMSA-N	317.429	3.023	30	50	DGEA	
CCCC(=O)c1cc(F)c(N2CCN(CCC#N)CC2)cc1C	19813009	HJYQFVNPDIIVIX-UHFFFAOYSA-N	317.408	3.153	30	50	DGEA	
N#Cc1cc(F)c([C@H]2NC(=O)c3cc(Cl)ccc3N2)c(F)c1	225587886	OZMHQJZDAFRXKB-CQSZACIVSA-N	319.698	3.344	30	50	DGEA	
CC1(C)[C@H]2C[C@@H]1[C@@H]1OB(c3cccc4cccnc34)O[C@]1(C)C2	409444167	LNFWGDPGWRMOFA-BDEJMISXSA-N	307.202	3.170	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	257356282	HFFUDTLJYCHNAH-YQXKYMSPSA-N	316.441	3.016	30	50	DGEA	
CC(C)(C)OC(=O)N1CC/C(=C/B2OC(C)(C)C(C)(C)O2)C1	675051186	CPKMTYPRYKIRQC-BENRWUELSA-N	309.215	3.185	30	50	DGEA	
Cc1ccc(S(=O)(=O)N(C)/N=C/C=C/c2ccccc2)cc1	4737894	HKBWIDLNEVXLTK-RZZDJWKDSA-N	314.410	3.315	30	50	DGEA	
C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4802913	SNMVJSSWZSJOGL-PLOWYNNNSA-N	302.414	3.202	30	50	DGEA	in-vitro
Cc1cccc2c1CC(C)(C)N(C(=O)Cc1noc(C)c1C#N)C2	332164216	OIHUBZQLWRENFE-UHFFFAOYSA-N	323.396	3.069	30	50	DGEA	
C=CC[C@H]1N(C(=O)c2cnn3c2CCCC3)CCCC1(C)C	241869079	SUFYIVCUXDWACU-MRXNPFEDSA-N	301.434	3.426	30	50	DGEA	
C#CCCC1(CCC(=O)N2Cc3ccccc3OC[C@H]2C)N=N1	952882894	YWTCHNFAACUBJO-CQSZACIVSA-N	311.385	3.152	30	50	DGEA	
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1C	395984	FMHQLPPQTXZWMP-INIZCTEOSA-N	314.385	3.001	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2c(C)cc(C)cc2C)cc1	439088	SLGAFNSISYJPHS-WOJGMQOQSA-N	316.426	3.233	30	50	DGEA	
N#Cc1cc(C(F)(F)F)cc(N[C@@H]2CCc3ncccc3C2)n1	1875288172	QCKRMDYPZBSCHH-GFCCVEGCSA-N	318.302	3.336	30	50	DGEA	
C#Cc1ccc(NCc2cc(OC)ccc2Br)cn1	1875301959	ZFECYIIDJOUYDA-UHFFFAOYSA-N	317.186	3.446	30	50	DGEA	
CC(=O)C1=C(C)NC(=S)[C@H](C#N)[C@@H]1c1ccc(Cl)cc1	84103	VJJHIILUGHJSKY-OCCSQVGLSA-N	304.802	3.357	30	50	DGEA	
CCn1cc(CN2CCC(CN3CCCCC3)CC2)cc1C#N	77299281	REFPYAIQJSLDDF-UHFFFAOYSA-N	314.477	3.078	30	50	DGEA	
COc1ccc(-c2nnc(S[C@@H](C)CCC#N)[nH]2)c(OC)c1	241897310	TXOSSXICGCUHNK-JTQLQIEISA-N	318.402	3.273	30	50	DGEA	
N#C[C@H](C(=O)Nc1ccccn1)c1nc2cc(F)ccc2s1	609627449	YQHRXCRAHFIIPE-SNVBAGLBSA-N	312.329	3.076	30	50	DGEA	
N#CCN1CCC(N[C@H]2CC3(CCC3)Oc3ccccc32)CC1	610813639	NIGBXSTZCGUVBZ-KRWDZBQOSA-N	311.429	3.010	30	50	DGEA	
C=C(C)C[C@H](C)C(=O)Nc1ccc(OC)c(OCCOC)c1	170596788	BVYACEYWDSMJMC-ZDUSSCGKSA-N	307.390	3.261	30	50	DGEA	
CCCCn1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c(C)n1	187468342	DWJPTTYKQDHTCR-CYBMUJFWSA-N	321.384	3.358	30	50	DGEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1	4045718	ZTIPWOFLPVWZDX-WEVVVXLNSA-N	314.337	3.314	30	50	DGEA	biogenic
COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1OC	6341004	FIAJEAZUWVHGJX-SOFGYWHQSA-N	312.321	3.329	30	50	DGEA	biogenic,in-vitro
C=CCc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1O	12379100	PWZVBZNJCAJECZ-PGMHBOJBSA-N	321.424	3.277	30	50	DGEA	
Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Cl)cc1	6000471	PSHUVNWGJLCFBD-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
Cc1ccc([C@H](CCO)n2cc(-c3cccc(C#N)c3)nn2)cc1	92022718	XQPRCFSGDIMBAO-IBGZPJMESA-N	318.380	3.097	30	50	DGEA	
Cc1ccc(-c2noc(C3(C#N)CCOCC3)n2)cc1Cl	296537839	SDIDXGLXZHVECY-UHFFFAOYSA-N	303.749	3.270	30	50	DGEA	
C[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)C1=CCCCC1	820723334	BMEGYMDRXDNWHB-CYBMUJFWSA-N	301.386	3.021	30	50	DGEA	
N#Cc1c(CNc2ccc(-n3cncn3)cc2)cn2ccccc12	193417262	FHIRKJAKOOEANS-UHFFFAOYSA-N	314.352	3.004	30	50	DGEA	
Cc1[nH]c2ccccc2c1/C=N/N1C(=O)c2ccccc2C1=O	271356	LHDDQPQEEGTWJF-VXLYETTFSA-N	303.321	3.106	30	50	DGEA	
CC(=O)N1CC(=O)C2=Cc3ccccc3[C@@H](c3ccccc3)[C@@H]2C1	3131412	HFFFAUCINSYPLU-TZIWHRDSSA-N	317.388	3.263	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3cccc(F)c3)CC2)cc1	19791181	UTWXFZUOVKTKEC-KGENOOAVSA-N	311.404	3.286	30	50	DGEA	
Cc1ccc(NC(=O)C(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1	404976858	YWUVYPPFQYXVPD-UHFFFAOYSA-N	317.238	3.279	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cc(Cl)nc(C3CC3)c2)N=N1	2325891734	ZRQMBDPLSVAQGF-UHFFFAOYSA-N	316.792	3.308	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc([C@H]3CCCCN3)cc2)N=N1	2325900637	CQZQPAOOBZUDOC-QGZVFWFLSA-N	324.428	3.197	30	50	DGEA	
COc1ccc(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)cc1	267395951	OJHWYNKOKUCSRM-UHFFFAOYSA-N	321.380	3.061	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1	169745607	KEEIJBAOTMNSEN-UHFFFAOYSA-N	309.215	3.185	30	50	DGEA	in-vitro
C=CCSc1nnc([C@H]2CCCN(Cc3ccco3)C2)n1C	20999307	SGRMLPLIHROZJZ-ZDUSSCGKSA-N	318.446	3.066	30	50	DGEA	
CC[C@H](C)n1ncc(N=C(O)Nc2cc([C@@H]3C[C@@H]3C)[nH]n2)c1C	330241400	FRBHXGCRPLWZGR-JBLDHEPKSA-N	316.409	3.667	30	50	DGEA	
N#Cc1cccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1	340235725	JHGJJBOKKDBVQZ-MAUKXSAKSA-N	314.335	3.144	30	50	DGEA	
C=CC[C@H]1CCCC(=NNS(=O)(=O)c2ccc(C)cc2)C1	252428258	VYJMBJUSAWBXPK-AWEZNQCLSA-N	306.431	3.396	30	50	DGEA	
N#CCCCNC(=O)COC(c1ccccc1)c1ccccc1	170594143	AOHOXDQXMSYWNX-UHFFFAOYSA-N	308.381	3.213	30	50	DGEA	
Cc1cccc2[nH]c(CCC(=O)O[C@H]3CCCC[C@H]3C#N)nc12	170654735	GYGFOSXHYGOGGE-ZFWWWQNUSA-N	311.385	3.430	30	50	DGEA	
Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)c2[nH]ccc2n1	1857686254	NOEDEUXMIHVXEA-UHFFFAOYSA-N	317.396	3.328	30	50	DGEA	
CCC(C)(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	404991075	CAXDEFVLMUSIHF-UHFFFAOYSA-N	317.238	3.361	30	50	DGEA	
C=CCn1c(SC2CC3(CCC3)C2)nnc1-c1cnccn1	917258391	QIDVNIAADUIDSF-UHFFFAOYSA-N	313.430	3.346	30	50	DGEA	
C=CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	6701643	DNJCQZKPLYRZEV-UHFFFAOYSA-N	303.383	3.361	30	50	DGEA	
Cc1sc2ncnc(N/N=C3/C(=O)Nc4ccccc43)c2c1C	100563380	KDDIJCATJHUXAD-UHFFFAOYSA-N	323.381	3.076	30	50	DGEA	
N#Cc1cccc(/C=C/C(=O)N2CC[C@@H](Nc3ccccc3)C2)c1	109124017	CBHKNMGQWZIJFR-JBVUFVISSA-N	317.392	3.284	30	50	DGEA	
N#Cc1cnc(N2CCCCC[C@H]2C[C@H](O)c2ccccc2)cn1	126598763	BLLWCKMLZAMGMM-ROUUACIJSA-N	322.412	3.221	30	50	DGEA	
O=c1c(/C=N/NC(=S)Nc2ccccc2)coc2ccccc12	43190536	MNLKTVOGBLEKDL-VCHYOVAHSA-N	323.377	3.114	30	50	DGEA	
Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)c1	54691	WNOSYZDWVAPALN-REZTVBANSA-N	311.168	3.360	30	50	DGEA	
N#Cc1cccc2cc(OC[C@@H]3C[N@@]3Cc3ccccc3)cnc12	1875379062	MNCLGRJHHNEYIU-FDDCHVKYSA-N	315.376	3.370	30	50	DGEA	
CS(=O)(=O)c1ccc(N/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1	1875391284	XNSMTMLGIOKXNZ-IDTVIOEBSA-N	318.442	3.314	30	50	DGEA	
N#Cc1ccccc1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1	253395337	RZCKYPHUZDLKRM-QAPCUYQASA-N	314.335	3.144	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2nccs2)cn1	328621271	HRMLBCNPFFKSCW-KGYLQXTDSA-N	320.418	3.155	30	50	DGEA	
CS[C@H](C(=O)Nc1ccc(C#N)c(C#N)c1)c1ccccc1	173096688	KMPGDHRGWIOAMG-INIZCTEOSA-N	307.378	3.473	30	50	DGEA	
N#Cc1cnn2c(O)cc(CS[C@@H]3CCc4ccccc43)nc12	2325726876	RPLZPBYIRBUWNU-OAHLLOKOSA-N	322.393	3.227	30	50	DGEA	
Cc1cc(C(=O)OCc2cccc3ncccc23)ncc1C#N	2325854571	KOJZNGFVKZIDOH-UHFFFAOYSA-N	303.321	3.167	30	50	DGEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C	83734	SSUCICNGYRUZSE-UHFFFAOYSA-N	321.428	3.204	30	50	DGEA	
C=CCn1c(=N)n(CCOc2ccccc2OC)c2ccccc21	20069514	ZEUALQLEWCSSRS-UHFFFAOYSA-N	323.396	3.196	30	50	DGEA	
CC1=CC[C@H](C(C)C)C/C1=N\NS(=O)(=O)c1ccccc1	43762036	ISUAYRJZEDNZEB-VUAZUDAXSA-N	306.431	3.333	30	50	DGEA	
Fc1ccc(N2CCN(/C(S)=N\Cc3ccco3)CC2)cc1	13556195	YWZPRMDUEMZVLZ-UHFFFAOYSA-N	319.405	3.027	30	50	DGEA	
O=C1N/C(=N/c2ccc(O)cc2)S/C1=C\c1ccc(F)cc1	13644153	LLUMNGYZNNWFCM-ZROIWOOFSA-N	314.341	3.423	30	50	DGEA	
CC(C)(C)OC(=O)N1CC=CC[C@H]1B1OC(C)(C)C(C)(C)O1	203852974	XUJDRHJZLXJGLG-LBPRGKRZSA-N	309.215	3.183	30	50	DGEA	
Cc1c(C#N)c(N2CCCC[C@@H](N(C)C)C2)nc2ccccc12	1857670609	BOPPIVORDHVKMG-OAHLLOKOSA-N	308.429	3.335	30	50	DGEA	
Cc1nnc([C@@H]2CC23CCN(c2ccc(C#N)cc2F)CC3)o1	369171328	HTEIVNKALGRPMS-ZDUSSCGKSA-N	312.348	3.163	30	50	DGEA	
CC(=O)C(=CNc1ncc(C(F)(F)F)cc1Cl)C(C)=O	93308	XGGYEBPFAJQWIK-UHFFFAOYSA-N	306.671	3.228	30	50	DGEA	
C=CCC1(CC=C)CCCCN1C(=O)c1ccc(C)[nH]c1=O	55242189	JFPGXEVQXQDIQO-UHFFFAOYSA-N	300.402	3.200	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)CCc1ccnn1C	328632154	RQUMKWVWMMUKBI-LBPRGKRZSA-N	318.446	3.194	30	50	DGEA	
CC[C@@H](C#N)NS(=O)(=O)c1sc2ccccc2c1Cl	450988354	NSWLGHGRAFVSKZ-QMMMGPOBSA-N	314.819	3.135	30	50	DGEA	
CC1=N[C@H](CCCC#N)C(=O)Nc2cc(Br)ccc21	1875281722	SBCLORUTUNZUPM-GFCCVEGCSA-N	320.190	3.273	30	50	DGEA	
C[C@H]1C[C@@H]1c1ccc(C(=O)N2CCc3cc(C#N)ccc3C2)o1	1875392273	YCEPCHWLMQBGAC-LRDDRELGSA-N	306.365	3.473	30	50	DGEA	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccccc2)cc1	4792817	KTRAFZGRAPIILR-MDWZMJQESA-N	309.365	3.050	30	50	DGEA	
N#Cc1cc(CN2C[C@@H](O)C[C@@H]2c2cccc(F)c2)ccc1F	343696563	YGHDCSBGDVFMOJ-FUHWJXTLSA-N	314.335	3.144	30	50	DGEA	
CC[C@@](C)(C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1	601689609	CGRMOJCKXYSRTG-YCPHGPKFSA-N	324.783	3.365	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@@H](O)C[C@H]1c1ccc(F)cc1	339704385	IQTXGLPGTDZHTL-RDJZCZTQSA-N	300.308	3.149	30	50	DGEA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1	725326803	XJMLPJYQVGTEDM-ZBEGNZNMSA-N	309.215	3.090	30	50	DGEA	
Cc1cc(S[C@@H](C)C(=O)O)n2c(nc3ccccc32)c1C#N	169615877	CAUUPVQSWSYRID-JTQLQIEISA-N	311.366	3.233	30	50	DGEA	
Cc1noc([C@@H]2CCN(c3ccc(C(F)(F)F)c(C#N)c3)C2)n1	590717908	OHLLBHCQTWWBFT-SNVBAGLBSA-N	322.290	3.262	30	50	DGEA	
COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C#N)c2n1	2770913	CFXYLZZIMIJWSD-UHFFFAOYSA-N	318.258	3.295	30	50	DGEA	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1	2770836	WZWUBXSCFCOEJZ-OLZOCXBDSA-N	322.290	3.424	30	50	DGEA	
CCOc1cc(/C(O)=N/C2CCC(C(=O)O)CC2)ccc1C	330568459	HMQFJIFJIHKILC-UHFFFAOYSA-N	305.374	3.342	30	50	DGEA	
C[C@H]1CN(c2c(C#N)cnc3c(F)c(F)c(F)cc23)CCS1	439171802	RATKJCIFRKFMNO-QMMMGPOBSA-N	323.343	3.465	30	50	DGEA	
CC(C)OC1=C(OC(C)C)[C@]2(O)C3=CC(C)(C)C[C@H]3C[C@@H]2C1=O	71786719	CHAFNPHJDMYTTG-VLXJIEOASA-N	320.429	3.354	30	50	DGEA	
COc1ccc(O)c(/C=N/c2ccc(O[C@H]3CCOC3)cc2)c1	128382526	LZVQFVJMBKIIDT-WAKXPGHKSA-N	313.353	3.319	30	50	DGEA	
CC(C)c1ccc(-c2nc(Cn3cc(C#N)nn3)cs2)cc1	603334271	ZXIUYCXFGXAQJN-UHFFFAOYSA-N	309.398	3.445	30	50	DGEA	
COc1cccc([C@@H]2C[C@H](O)CN2c2cccc(F)c2C#N)c1	283517326	MVPQYGHHMWBORL-UGSOOPFHSA-N	312.344	3.018	30	50	DGEA	
CC(C)(O)C#Cc1ccc(CN2CCc3sccc3C2)s1	670463647	ZTNPBBPSJCRABE-UHFFFAOYSA-N	317.479	3.490	30	50	DGEA	
N#Cc1ccc([C@@H](O)CN2Cc3ccccc3C3(CC3)C2)cc1	186151214	VYBBNBGYGXUGBV-IBGZPJMESA-N	304.393	3.139	30	50	DGEA	
C=CCSc1nc2sc3c(c2c(=O)n1CC=C)CCC3	2372022	UKEAOGSOVPEJIM-UHFFFAOYSA-N	304.440	3.411	30	50	DGEA	
Cc1cccc(NC2=C(N(C)C)C(=O)c3ccccc3C2=O)c1	4818895	LZHOIRGSZOLUMG-UHFFFAOYSA-N	306.365	3.259	30	50	DGEA	
Cc1cccc(C)c1Oc1ncccc1CNC(=O)C1(C#N)CC1	67804250	FKKRPPDOJBQRQS-UHFFFAOYSA-N	321.380	3.411	30	50	DGEA	
COc1ccc(-c2cc(C3CC3)nc(N)c2C#N)c(OC)c1C	67908526	ADKQFENSJZKMTC-UHFFFAOYSA-N	309.369	3.406	30	50	DGEA	
Cc1cc(C)nc(-c2cccc(C(=O)N3CCC[C@@H](C#N)C3)c2)n1	299801530	ZDQKKQBFYBSKPU-HNNXBMFYSA-N	320.396	3.136	30	50	DGEA	
CC#CCCNC(=O)Nc1cccc(NC(=O)c2ccccc2)c1	408514023	AOIPSUQWQYTETB-UHFFFAOYSA-N	321.380	3.474	30	50	DGEA	
C=CCc1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)c(OC)c1	16247833	HSLHUZWYQFMWTG-IYBDPMFKSA-N	319.445	3.302	30	50	DGEA	
CC1(C)OB(c2cccc(CNC3CCCC3)c2F)OC1(C)C	170007504	YBUWPTWQMJFQNV-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	
CC(C)(C)O/C(O)=N/CCC(O)=Nc1ccccc1CC#N	328589893	NDHPDSQKXFXHQS-UHFFFAOYSA-N	303.362	3.460	30	50	DGEA	
CCOC(=O)/C(=N/O)C1=NC2(CCCCC2)Cc2ccccc21	436317	GKKDVQDDTHQXDY-CAPFRKAQSA-N	314.385	3.128	30	50	DGEA	
C[C@H]1CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C[C@@H](C)O1	16383515	YEQYKUNCTUFKAC-PHIMTYICSA-N	317.776	3.480	30	50	DGEA	
CCCCN(CCOC)c1cc(C(F)(F)F)cc(C#N)n1	1458170045	TZWXGHAKPLYHCO-UHFFFAOYSA-N	301.312	3.225	30	50	DGEA	
CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N	614391	OKYCGSKDMSTATQ-UHFFFAOYSA-N	318.320	3.326	30	50	DGEA	
CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	4701112	TWTWWQDWKPRWFI-WUKNDPDISA-N	302.399	3.088	30	50	DGEA	
COc1ccc(OC)c(/C=N\Nc2nc(C)c(C(C)=O)s2)c1	4990056	QEAVENBDTZFOTF-PXNMLYILSA-N	319.386	3.117	30	50	DGEA	
N#Cc1c(-c2cccnc2)cc(-c2nc3ccccc3[nH]2)nc1N	71714997	SIHLHDCBZZELNG-UHFFFAOYSA-N	312.336	3.141	30	50	DGEA	
N#Cc1ccccc1C(=O)N1CCC(Oc2cccc(F)c2)CC1	77407449	MYMWGSAVYUFXQP-UHFFFAOYSA-N	324.355	3.381	30	50	DGEA	
C=C(C)CNC(=O)c1coc(COc2cccc3cccnc23)n1	11817380	MDZMNHCFLUQEBB-UHFFFAOYSA-N	323.352	3.108	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N(CC)CC)c(C)c12	12191584	GVKWEMWKPRMBPX-UHFFFAOYSA-N	304.419	3.080	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NCc1ccccc1	206481434	NTFXRJOEPFYKTA-UHFFFAOYSA-N	324.233	3.301	30	50	DGEA	in-vitro
C#CCCC1(CCC(=O)NCC2(N(C)C)CCCCCC2)N=N1	952880109	CDHOLTRFOOKIMF-UHFFFAOYSA-N	318.465	3.113	30	50	DGEA	
C[C@H]1CCC[C@@](C#N)(NC(=O)CCC(=O)c2cccs2)C1	116804414	WSBPJAZIKDTTNG-BLLLJJGKSA-N	304.415	3.300	30	50	DGEA	
CCO[C@@H](CC(=O)N[C@@]1(C#N)CCc2ccccc2C1)C(C)C	350339037	ZNQJIASPWWWFBT-HKUYNNGSSA-N	314.429	3.005	30	50	DGEA	
C#CC[C@H](C)NC(=O)N1CCc2cc(-c3ccccc3)oc2C1	370046097	PRPQIXUOTTURQO-AWEZNQCLSA-N	308.381	3.426	30	50	DGEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3C[C@H]12	253488018	VMSHHLDIVCLEKR-ZQOJQMTGSA-N	303.446	3.396	30	50	DGEA	
Cc1cc(C)cc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c1	18172986	LKOASPQULAPYPC-UHFFFAOYSA-N	302.761	3.434	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC[C@@](F)(c3ccccc3)C2)N=N1	952880686	KPBXDBCZXXQHGG-KRWDZBQOSA-N	313.376	3.439	30	50	DGEA	
COc1ccccc1N[C@H]1C=CC(=O)[C@@H]1Nc1ccccc1OC	478068	XTNNNRVQNQLSRQ-HNAYVOBHSA-N	324.380	3.104	30	50	DGEA	
COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)c1	2771157	UCLGDKXUWJVKHQ-OLZOCXBDSA-N	322.290	3.424	30	50	DGEA	
C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Oc1ccc(F)cc1F	2893020	ABKPCJYZQKKXBD-QWHCGFSZSA-N	322.307	3.182	30	50	DGEA	
CS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1	4118308	HJZBIJOEVWFQKD-NYYWCZLTSA-N	320.341	3.060	30	50	DGEA	
C=CCOc1cccc(C(=O)Nc2ccccc2NC(C)=O)c1	4843046	MPQGQFCDHKOJCA-UHFFFAOYSA-N	310.353	3.462	30	50	DGEA	
Brc1ccccc1C#CI	98044481	PKBVHXNWCBFKKV-UHFFFAOYSA-N	306.928	3.193	30	50	DGEA	
C[C@@H](NC1CCN(c2ccc(C#N)cn2)CC1)c1ccc(F)cc1	161754805	JHIOHBLJXBEWBC-CQSZACIVSA-N	324.403	3.412	30	50	DGEA	
C=C(C)[C@H](NC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2)c1ccc(F)c(F)c1	248562485	OBILFSXQMBRRBT-MPESAESLSA-N	322.355	3.201	30	50	DGEA	
Cc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21	1255871	CEZIZGBLTIYKMO-MRXNPFEDSA-N	308.385	3.245	30	50	DGEA	
Cc1cc(C)c[n+](CC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)c1	1955979	FXDUTFNPINZAKX-UHFFFAOYSA-N	313.377	3.307	30	50	DGEA	
CN(C)/C=C/C(=O)/C=C/c1ncc(C(F)(F)F)cc1Cl	1401084	XGQVGRUTOQEKGI-VNKDHWASSA-N	304.699	3.411	30	50	DGEA	
CCCCO[C@@H]1C[C@@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C	253405531	NRTBKZTZIRZBFJ-HZPDHXFCSA-N	315.417	3.009	30	50	DGEA	
CC#CC(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1	1875363022	PFZOJOMVWMHJKL-UHFFFAOYSA-N	306.409	3.055	30	50	DGEA	
N#Cc1ccccc1OCCn1c(=O)n(C2CC2)c2ccccc21	2325841455	VVBQZBBRCVOROL-UHFFFAOYSA-N	319.364	3.089	30	50	DGEA	
Cc1c[nH]c2ncc(C(=O)Nc3cccc(OCC#N)c3)cc12	2325869218	CUIOSHJNVJMWBB-UHFFFAOYSA-N	306.325	3.026	30	50	DGEA	
CSC(=S)N/N=C(\C)c1ccc(Br)cc1	4863431	CYUYPZXYFGHEMV-KPKJPENVSA-N	303.250	3.411	30	50	DGEA	
CC(=O)c1cc(C(=O)N[C@H](C#N)c2ccccc2F)ccc1C	225720810	OXOPPWDMVGTGQN-QGZVFWFLSA-N	310.328	3.331	30	50	DGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21	245910462	VHTNJUYMELHYPG-VNQPRFMTSA-N	318.442	3.208	30	50	DGEA	
FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(Cl)nn12	4535970	AAIRZZFLVBAKJP-UHFFFAOYSA-N	322.571	3.067	30	50	DGEA	
C[C@@H](Cc1cccs1)/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C	328621505	HTLJPMBATBRIRK-NJZAAPMLSA-N	319.430	3.147	30	50	DGEA	
N#Cc1ccccc1CN1CC[C@H](Cc2ccc(C(=O)O)cc2)C1	72447146	MVRGUTZPIIHABE-MRXNPFEDSA-N	320.392	3.321	30	50	DGEA	
CC[C@H](CC#N)NC(=O)[C@H](C)CC(=O)c1ccc(Cl)cc1	183899653	OSSNLJYNTHGXFN-BXUZGUMPSA-N	306.793	3.357	30	50	DGEA	
C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccco1	16115674	XPUWHUGRVHIVBN-IPASCASISA-N	323.348	3.336	30	50	DGEA	
C[C@H]1c2cc(F)cc(F)c2CCN1c1ncc(C#N)cc1F	413225270	FXRPOJQTDPAIOW-VIFPVBQESA-N	303.287	3.494	30	50	DGEA	
C=CCNc1ccccc1C(=O)N1CCC([C@@H](C)COC)CC1	65425407	BDLCXDVUHRKCTL-HNNXBMFYSA-N	316.445	3.419	30	50	DGEA	
COc1ccccc1[C@H](C)S(=O)(=O)Cc1ccccc1C#N	339108816	KIRADSNXWZSJEP-ZDUSSCGKSA-N	315.394	3.243	30	50	DGEA	
CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1(C#N)CCC1	181592183	RUSYHSJSAVISDG-UHFFFAOYSA-N	300.255	3.363	30	50	DGEA	
COc1ccc(/C=C/C(=O)OCc2ccc(F)c(C#N)c2)cc1	758914047	ZDPROGYHKXTBNI-WEVVVXLNSA-N	311.312	3.463	30	50	DGEA	
Cc1cccc2c1OC[C@H](/N=C(/O)C[C@H]1CCCC(O)=N1)C2	330101082	DYAZQIIEPILHAT-ZIAGYGMSSA-N	302.374	3.154	30	50	DGEA	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	5195179	FHAGACMCMQYSNX-OAHLLOKOSA-N	307.349	3.277	30	50	DGEA	endogenous,in-man
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N	35579	STPQRYDVJDTKML-UHFFFAOYSA-N	314.366	3.472	30	50	DGEA	
COc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(OC)c1O	4793349	VICFMYCKSHHTRZ-CXUHLZMHSA-N	302.286	3.068	30	50	DGEA	
CS(=O)(=O)OC[C@@H]1CC2c3ccccc3C1c1ccccc12	4800580	ZSPVPFIQUUBDLP-KAMYHZANSA-N	314.406	3.260	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)COc1ccccc1O	55414085	ZSZVFOSGECTXCR-UHFFFAOYSA-N	317.410	3.356	30	50	DGEA	
Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@H]1CCCc2occc21	328623159	IYRDLLSJQFUESK-DVOMOZLQSA-N	315.373	3.125	30	50	DGEA	
CCCC[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	136711333	XNJVUROAEYBHLY-BQGCOEIASA-N	312.373	3.013	30	50	DGEA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N(C)C1(C#N)CCCCC1	242273509	YDFUSFAXXTWTHM-IXDOHACOSA-N	317.477	3.324	30	50	DGEA	
N#Cc1c(O)nc(C2CC2)c(Br)c1C(F)(F)F	22995832	PSVDAKTZPYVWBP-UHFFFAOYSA-N	307.069	3.318	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CCC2=O	263611947	XRCFMDPVHKVRDJ-LLLOQXOTSA-N	300.398	3.266	30	50	DGEA	
C=CCN(CC=C)C(=O)CN[C@@H]1CCC[C@@H]1Cc1ccccc1	170607288	BUODLXGUSCLTDA-RTBURBONSA-N	312.457	3.188	30	50	DGEA	
N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	5044159	OWRVQHQSGCMZFZ-UHFFFAOYSA-N	323.179	3.400	30	50	DGEA	
CC(=O)Nc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	4314199	AGAPVUAAUIDWSP-BJMVGYQFSA-N	310.309	3.449	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(OC)c1	4473136	GZQVUYNJEMKZPH-QPJJXVBHSA-N	312.321	3.329	30	50	DGEA	
C=CCc1ccc(OCCOCCNCCCC)c(OC)c1	5042597	CSHAXZZPEKPKQK-UHFFFAOYSA-N	307.434	3.209	30	50	DGEA	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@@H](O)C3=O	169525207	UQKJSKXVMBIKGF-IAPRJYDESA-N	316.441	3.304	30	50	DGEA	biogenic,in-vitro
Cc1ccccc1OCCN(C)C(O)=Nc1ccc(F)nc1F	328596083	RLHDWPPQAACVND-UHFFFAOYSA-N	321.327	3.225	30	50	DGEA	
C[C@H](Sc1cc(C#N)ccn1)C(=O)N[C@H]1CCCC[C@H]1C	252170993	NXWZGRRCFRHZQN-DYEKYZERSA-N	303.431	3.129	30	50	DGEA	
Clc1cccc(/C=N/Nc2ncc(Br)cn2)c1	4947039	XDAXHXIJRCQBLR-FZSIALSZSA-N	311.570	3.339	30	50	DGEA	
O/C(=N/CCC1=CCCCC1)Nc1ccc(C(F)(F)F)nn1	330084215	BTDFRRDGIPWUOA-UHFFFAOYSA-N	314.311	3.712	30	50	DGEA	
COc1cccc(CN2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1F	253397280	IRDXWPODGWZPOD-FUHWJXTLSA-N	318.392	3.262	30	50	DGEA	
Cc1nn(C(C)C)cc1CN1CCC[C@]2(CCCCO2)[C@H]1C#N	253429377	CUADMBCLWKCFJL-QZTJIDSGSA-N	316.449	3.200	30	50	DGEA	
Cc1ccc2nc(/C=C3\C(=O)Nc4cc(C#N)ccc43)cn2c1	789147972	LZUXODSFDJXBKY-CHHVJCJISA-N	300.321	3.007	30	50	DGEA	
O=S(=O)(NN=C1CCC(=C2CCC2)CC1)c1ccccc1	853259256	WCOKXRSQSTZJCI-UHFFFAOYSA-N	304.415	3.375	30	50	DGEA	
C=CCc1cccc2cc(C(=O)Nc3ccccc3O)c(=O)oc12	183457	SIEHXPPOICDLFM-UHFFFAOYSA-N	321.332	3.479	30	50	DGEA	
Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCCCC2)o1	28251160	MPLDIBRDJSHTCI-KRWDZBQOSA-N	310.401	3.494	30	50	DGEA	
CCc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)o1	67834380	NFSZTIXZOSKIAY-IINYFYTJSA-N	308.385	3.049	30	50	DGEA	
Cc1ccc(CC/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)o1	328610537	IJPMTWBBMKBOOZ-DOTOQJQBSA-N	317.389	3.049	30	50	DGEA	
C=CCn1ncc(CN2CCCC[C@H]2CCn2cccn2)c1C	216191876	SCZVQFVGHPJGAI-SFHVURJKSA-N	313.449	3.019	30	50	DGEA	
CCCC(=O)Nc1cccc(NC(=O)N2CCC[C@H](C#N)C2)c1	299761766	AFROVURICLGBAH-CYBMUJFWSA-N	314.389	3.193	30	50	DGEA	
CC[C@@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169972266	DYOJXUDQASRTCZ-QGZVFWFLSA-N	315.266	3.360	30	50	DGEA	in-vitro
CC(=O)Nc1ccc(NC(=O)N[C@H](CC#N)c2ccccc2)cc1	170600039	IULZYCJHEKECOM-QGZVFWFLSA-N	322.368	3.421	30	50	DGEA	
Cc1ccccc1-c1nc(/C(O)=N/[C@H]2CC[C@@H](O)C2)cs1	328592003	MUWGNSKALGPBMQ-NWDGAFQWSA-N	302.399	3.337	30	50	DGEA	
N#Cc1cc(F)ccc1NCc1ccc(CN2CCCC2=O)cc1	266457918	YGPDXHQIUPFFKK-UHFFFAOYSA-N	323.371	3.432	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(N(CC)CC)nc2)N=N1	952883435	XETYFOGZQBBIKE-UHFFFAOYSA-N	313.405	3.222	30	50	DGEA	
C=CCN(CC1CCCCC1)C(=O)c1cncc(C(=O)O)c1C	1875277767	DAOQPTFVSINNDX-UHFFFAOYSA-N	316.401	3.297	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)Cc2nc3ccccc3o2)N=N1	888096507	ZANOTSPDMFHQTF-UHFFFAOYSA-N	310.357	3.142	30	50	DGEA	
C=CCc1ccccc1OC[C@H](O)CN(C)C1CCCCC1	4834237	NUJCOLBHEVAPPE-GOSISDBHSA-N	303.446	3.419	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2CC23CCCCC3)cn1	328617687	CZVPVMGDBNICDV-RRFJBIMHSA-N	303.406	3.177	30	50	DGEA	
COc1ncc(CN2CCC[C@H]2[C@H](C#N)c2ccccc2)c(C)n1	375610893	HMWNHHYDNNTLLB-MSOLQXFVSA-N	322.412	3.065	30	50	DGEA	
Cn1c([C@H]2CCCN2Cc2ccc(C#N)o2)nc2c1CCCC2	275527303	LOYCLLQVJAXRTF-QGZVFWFLSA-N	310.401	3.101	30	50	DGEA	
N#Cc1cc2c(nc1NCc1cccc3c1OCCO3)CCCC2	766406834	GDBIXASAZYCTJX-UHFFFAOYSA-N	321.380	3.215	30	50	DGEA	
Cc1ccc([C@@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)o1	328634272	TXZFGJBQNHJGGS-LALPHHSUSA-N	303.362	3.117	30	50	DGEA	
CN1CCC(=NNc2ncnc3sc4c(c23)CCCC4)CC1	351385	QOAOLFXQTAXDMA-UHFFFAOYSA-N	315.446	3.064	30	50	DGEA	
CCCCn1ncc(N/C(O)=N/C[C@@H]2CCO[C@H](C)C2)c1C	330626603	JCFABBDKFXJJTP-TZMCWYRMSA-N	308.426	3.133	30	50	DGEA	
Cc1cc(C(=O)N[C@@]2(C#N)CC2(C)C)c(Br)s1	291698829	NKSCMSTVCFUQKY-GFCCVEGCSA-N	313.220	3.241	30	50	DGEA	
Cn1c(C(=O)N2CCC[C@H](C#N)C2)cc2ccc(Cl)cc21	426582720	BUZVJRKLVLOXBV-LLVKDONJSA-N	301.777	3.207	30	50	DGEA	
O=C1Nc2ccccc2C1=N/N=C/c1ccc(F)cc1Cl	1775965248	YAXBSZPWWMZCME-QGMBQPNBSA-N	301.708	3.254	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	5141311	LOUPRKONTZGTKE-ITHTXLDVSA-N	324.424	3.173	30	50	DGEA	biogenic,world
COc1cccc(CN2CC[C@@H](c3ccc(O)cc3)C2)c1C#N	2325801529	MCBDJEACTNXULP-OAHLLOKOSA-N	308.381	3.262	30	50	DGEA	
Cc1cccc(Cl)c1NC(=O)C[n+]1cc2ccccc2cn1	2532626	ZGEDUIVQRQXZAA-UHFFFAOYSA-O	312.780	3.123	30	50	DGEA	
CCCCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CCC2	4035235	BDEAVOSAIFACJI-AWEZNQCLSA-N	313.397	3.476	30	50	DGEA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1CCCC1(C#N)CCOCC1	374071149	XRYFQEQNOUBNRI-INIZCTEOSA-N	316.449	3.264	30	50	DGEA	
COc1cc(N)c(Cl)cc1C(=O)Nc1ccc(F)c(C#N)c1	1336890044	XCDVHAXDSTVGKC-UHFFFAOYSA-N	319.723	3.194	30	50	DGEA	
CC[C@@H](CC#N)NCc1nnc(-c2cc3c(s2)CCCC3)o1	408523354	IZGHACCZKBEGTP-LBPRGKRZSA-N	316.430	3.459	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CCOCC3)[C@@H]2C(C)C)N=N1	952881561	PXJZIRYBOVRWSL-INIZCTEOSA-N	317.433	3.006	30	50	DGEA	
N#Cc1cc(F)c(O)c(-n2nc(C(F)(F)F)c3c2CCC3)c1	1875320986	PUVOGQBBCLFEHZ-UHFFFAOYSA-N	311.238	3.096	30	50	DGEA	
Cn1cc(-c2cc(C3CC3)nc(N)c2C#N)c(-c2ccccc2)n1	67846624	ORVGAQRZJCKPPQ-UHFFFAOYSA-N	315.380	3.480	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1ccc(O)nc1C	328630485	PYGGVCBTRLGCPJ-NSHDSACASA-N	317.414	3.285	30	50	DGEA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cc(C#N)cn1C	81055350	XYQPERKZWJBCEP-AWEZNQCLSA-N	309.413	3.383	30	50	DGEA	
O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc(F)cc1	5717640	ITJVTWPESDODGT-UHFFFAOYSA-N	311.311	3.197	30	50	DGEA	
C=CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	13577161	WDHZMKXZFCESGK-YHFFBGSDSA-N	315.372	3.065	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1ccccn1	328616259	BNAVLCVDAYKQTF-NSHDSACASA-N	302.403	3.293	30	50	DGEA	
CCO/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1	3121862	VDUZWGNNFSJSTP-SSZFMOIBSA-N	316.378	3.221	30	50	DGEA	
CC(C)(O)C#Cc1ccc(-c2nnc3c(Cl)cccn23)cc1	32576480	DLXUPIJONSIHDQ-UHFFFAOYSA-N	311.772	3.172	30	50	DGEA	
O/C(=N/[C@@H]1CCc2c[nH]nc2C1)N1CCC[C@H]1c1ccsc1	329821122	AKQILRSTLQAXND-HIFRSBDPSA-N	316.430	3.080	30	50	DGEA	
CC(=O)/C(=C/Nc1ccc(F)cc1F)C(=O)Nc1ccccc1	5480799	ZOLSKZUJUXLTPD-UVTDQMKNSA-N	316.307	3.488	30	50	DGEA	
CCOc1cc(/C=C/C(=O)c2cnn(C)c2)ccc1OC(F)F	6554015	RDUSOHRVLXWLIP-GQCTYLIASA-N	322.311	3.316	30	50	DGEA	
Cc1cc(N2CCC(Oc3ccc(C#N)cc3F)CC2)ccn1	286326369	JZIOCULTDMDXSZ-UHFFFAOYSA-N	311.360	3.449	30	50	DGEA	
C[C@@H]1CN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1	238901094	KUPXCJDQBRVMBU-LUYZLQTOSA-N	323.396	3.431	30	50	DGEA	
CC(/C=N/N1CCN(c2ccccn2)CC1)=C\c1ccccc1	13865569	FDTHOQYEJBUJJE-JQILVBFNSA-N	306.413	3.293	30	50	DGEA	
Cc1ccc(S(=O)(=O)N(CCC#N)Cc2ccccc2)cc1	2840089	UWQGBJDJLWPJEP-UHFFFAOYSA-N	314.410	3.100	30	50	DGEA	
C=CCN(Cc1cnc(NCC)nc1)Cc1cccc(OC)c1	55575494	HZGFXFGXLQJMSP-UHFFFAOYSA-N	312.417	3.105	30	50	DGEA	
C=C(C)[C@@H]1CC=C(CN2CCC(Cc3nncn3C)CC2)CC1	82156974	BMYQJNHMFBXUQN-GOSISDBHSA-N	314.477	3.372	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccc(OC)cc12	139491427	RIEKOKLABHBCGI-NIHZBZNOSA-N	323.440	3.140	30	50	DGEA	
Cc1ccc([C@H]2CSCCN2C(=O)c2cc(C#N)c[nH]2)cc1	177864372	JKVVNQSLWSMSPY-MRXNPFEDSA-N	311.410	3.125	30	50	DGEA	
C(=NN1CCN(c2ccccn2)CC1)c1cccc2ccccc12	244619976	FJOQIFPIIVOWOU-UHFFFAOYSA-N	316.408	3.391	30	50	DGEA	
C[C@@H](CC(C)(C)C#N)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1	864088075	XAGZZAVGODBHSB-UONOGXRCSA-N	309.454	3.161	30	50	DGEA	
O=C([C@H]1CO1)N1CCC(C(c2ccccc2)c2ccccc2)CC1	1875372523	HKXRKYVQVWHNOC-LJQANCHMSA-N	321.420	3.456	30	50	DGEA	
Fc1nc(F)c(F)c(Nc2c(F)c(F)nc(F)c2F)c1F	3179289	XRXVFTKDASPZRZ-UHFFFAOYSA-N	315.123	3.333	30	50	DGEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@@H](CCCO)C1)C2	106725838	WIDQVSXEBAGTLS-TXPKVOOTSA-N	305.462	3.380	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@@H](O)C[C@H]1c1cccc(F)c1	343733728	DILITJNQHSJAAN-ROUUACIJSA-N	314.335	3.144	30	50	DGEA	
COC(=O)c1ccccc1CSc1nsc(C)c1C#N	3015826	RORLBIIYJPPPHN-UHFFFAOYSA-N	304.396	3.402	30	50	DGEA	
Cc1nc(C(=O)N2CC[C@](C)(c3ccccc3)C2)ccc1C#N	253429594	UGXUPGCXKMKMHN-IBGZPJMESA-N	305.381	3.066	30	50	DGEA	
N#Cc1cc(C(=O)Nc2ccc(Nc3ccccc3)nc2)ccn1	193044397	GNLAJHJWXRXDDH-UHFFFAOYSA-N	315.336	3.344	30	50	DGEA	
COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(C)c2)c1	4231445	QAWRNDBODBZTEG-LICLKQGHSA-N	315.398	3.030	30	50	DGEA	
Fc1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1	5997521	PVVWCHNVYNJWCX-OVCLIPMQSA-N	304.375	3.317	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC(C)(C)[C@H]2c2ccncc2)N=N1	952882921	ZERRFLZWDDMORR-MRXNPFEDSA-N	310.401	3.347	30	50	DGEA	
CC#CC(=O)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1	1875370332	KRMPUWBYDBTNPU-UHFFFAOYSA-N	323.367	3.313	30	50	DGEA	
C=CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	2894552	DEJUFYCKGJQJSZ-LSDHHAIUSA-N	318.804	3.163	30	50	DGEA	
Cn1ncc(Br)c1C(=O)/C=C/c1ccc(F)cc1	6790314	RDOOOMXYZAEFJJ-QPJJXVBHSA-N	309.138	3.218	30	50	DGEA	
CCn1cc(CN(C)Cc2ccc(-n3cccn3)cc2)cc1C#N	72151602	GRORCCJUIKWIEV-UHFFFAOYSA-N	319.412	3.197	30	50	DGEA	
CC1CCC(C#N)(N(C)C(=O)[C@@H](C)Sc2ccncc2)CC1	160007012	CKYMBOXSMLUPSE-XOYHFGRZSA-N	317.458	3.493	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cc1	275693959	XDXLRMMVMVFTMI-SFHVURJKSA-N	306.413	3.497	30	50	DGEA	
COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)c(O)c1	4252619	ZPBDKGAFNCLNTD-JXMROGBWSA-N	314.337	3.314	30	50	DGEA	
N#Cc1cc(C(=O)Nc2c(O)n[nH]c2-c2ccccc2)ccc1F	590563772	SUNSKGQSZFVLHY-UHFFFAOYSA-N	322.299	3.045	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)C1(COC)CCC1	55061092	IFLPHLJYJCOYIB-UHFFFAOYSA-N	303.402	3.027	30	50	DGEA	
CCS[C@@H]1CC[C@H](N[C@@H](C(=O)OC)c2cccc(C#N)c2)C1	221838003	JIYVQWYAKBIDFZ-ARFHVFGLSA-N	318.442	3.036	30	50	DGEA	
COc1cc(N/C(S)=N/Cc2ccco2)cc(OC)c1OC	8682738	NPXBJMOOTXZHCL-UHFFFAOYSA-N	322.386	3.203	30	50	DGEA	
C[C@@H](NC(=O)C1(C#N)CCOCC1)c1cc2cccc(F)c2o1	332319762	OEDQMZUMZKUBPH-LLVKDONJSA-N	316.332	3.069	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@@H](C[C@@H]2C)C3(C)C)cc1	43763111	QLVLAGMRQQWZCD-KERCNBAKSA-N	320.458	3.331	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)N1CCCC[C@@H]1CO	95528180	MFHASWKXUGDEPA-CQSZACIVSA-N	304.390	3.020	30	50	DGEA	
C=CC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]8[C@H]9[C@H]([C@H]1[C@@H]4[C@@H]9[C@H]56)[C@@H]([C@H]87)[C@@H]32	257357935	QUZXCQHUXLDRGT-ZVWMQBJXSA-N	300.445	3.406	30	50	DGEA	
N#Cc1ccc(CSc2nnc(-c3ccccc3)c(O)n2)cc1	16622721	JCFLIIGKROQPCB-UHFFFAOYSA-N	320.377	3.408	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N2CCOC[C@@H]2CCC)cc1	55368561	BOAZMPDSHJVBAA-INIZCTEOSA-N	303.402	3.283	30	50	DGEA	
Cc1cc(C(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1	170004042	OZXRFFSWFUALSU-UHFFFAOYSA-N	318.222	3.250	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@H]1CCCCCN1C	820530607	APSZCCSMPSILHG-MRXNPFEDSA-N	302.418	3.454	30	50	DGEA	
COc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1	5671072	OCBLJFLMCBRGOH-UHFFFAOYSA-N	318.396	3.456	30	50	DGEA	
Cc1ccc2nc([C@@H]3CCCN3c3ccc(C#N)cn3)[nH]c2c1	408513153	KDISHHUJAVCUIA-INIZCTEOSA-N	303.369	3.480	30	50	DGEA	
Cc1cc(C(=O)N2CCCCC[C@H]2c2cccn2C)ncc1C#N	590902437	YKUYOAMADXKGQA-SFHVURJKSA-N	322.412	3.358	30	50	DGEA	
CC(=O)N(c1ccccc1)[C@@H]1C=C(Nc2ccccc2)C(=O)C1	2571749	TYMHVZFTOAYCRP-QGZVFWFLSA-N	306.365	3.377	30	50	DGEA	
N#CCCN(Cc1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]	4755028	CGPFBLZHNYZTAW-UHFFFAOYSA-N	309.325	3.151	30	50	DGEA	
Cn1cccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1	244899780	ZQAVVLNUBFZDDB-UHFFFAOYSA-N	317.805	3.108	30	50	DGEA	aggregator
Cc1cccc(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c1	27893	FXBGEGYVUMXLDA-LDADJPATSA-N	312.442	3.382	30	50	DGEA	
CCCOC(=O)c1c(NC(=O)CC#N)sc2c1CC[C@@H](C)C2	5468810	UYNDDSASGTUTGK-SNVBAGLBSA-N	320.414	3.292	30	50	DGEA	
C=CCC1(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CCCC1	825797468	XKVFOSUENYMPEI-CQSZACIVSA-N	322.449	3.249	30	50	DGEA	
CCOC(=O)c1c(C)sc(/C=N/Nc2ccccc2)c1O	4989825	SUAXCZBGDHZZPV-CXUHLZMHSA-N	304.371	3.385	30	50	DGEA	
C=CCc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c(OC)c1	20168486	HSLHUZWYQFMWTG-HOTGVXAUSA-N	319.445	3.302	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)c(F)c1	281216191	KAUUKZOGGIOLET-KBAYOESNSA-N	302.393	3.213	30	50	DGEA	
CC[C@H](C#N)NS(=O)(=O)c1sc2ccccc2c1Cl	450988353	NSWLGHGRAFVSKZ-MRVPVSSYSA-N	314.819	3.135	30	50	DGEA	
N#Cc1ccc(N2CCC[C@H](C(=O)c3ccc(F)cc3)C2)cn1	267405806	QQPLDWUHQMKEID-AWEZNQCLSA-N	309.344	3.192	30	50	DGEA	
COc1ccccc1/C=N/NC(=S)Nc1ccc(F)cc1	5640691	TUNGSRQPKKSFRB-LICLKQGHSA-N	303.362	3.155	30	50	DGEA	
N#CCc1cccc(NC(=O)N[C@@H]2CCOC23CCCCC3)c1	931687712	ZQBKMGGRVIZDSK-MRXNPFEDSA-N	313.401	3.366	30	50	DGEA	
N#Cc1cccnc1Nc1ccccc1OC[C@@H]1C[N@]1CC1CC1	1875383741	AIEGOXCMELYMAM-HJPURHCSSA-N	320.396	3.170	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CCC[C@@H]1Cn1ccnc1C	328588011	LUDAFTAOCJIZDA-OAHLLOKOSA-N	318.446	3.140	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@]1(C)CCCS1	328635949	VEXCCSNOHPCRNE-XNRPHZJLSA-N	323.462	3.223	30	50	DGEA	
C=CCN1C(=O)Oc2ccc(Cl)cc2[C@H]1NC(=O)OCC	71769119	WUXAPAQBEWVVEN-LBPRGKRZSA-N	310.737	3.085	30	50	DGEA	
Cc1cc([C@]2(C=O)CCN(C(=O)OC(C)(C)C)C2)ccc1F	71788827	WQTFZKAGISIZKL-QGZVFWFLSA-N	307.365	3.212	30	50	DGEA	
Cc1nsc(N2CC[C@@H](COCc3ccccc3)C2)c1C#N	241884831	SYDQHUKYHVWRDA-OAHLLOKOSA-N	313.426	3.366	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)c1C	199593433	BVLKEWVLPFCMIJ-UHFFFAOYSA-N	311.028	3.365	30	50	DGEA	
C=C(C)CNC(=O)NCc1cccc(NC(=O)C2CCCC2)c1	162877442	YGTIWWOWSHCUOJ-UHFFFAOYSA-N	315.417	3.191	30	50	DGEA	
CC(=O)c1cnc(N2CCC(C#N)(c3ccccc3)CC2)nc1C	1704313998	VOARDBWFZIHBAZ-UHFFFAOYSA-N	320.396	3.049	30	50	DGEA	
COc1ccc(CN[C@H]2CCOc3c(OC)cccc32)cc1C#N	363570261	XLGPWXCWRPLMTM-INIZCTEOSA-N	324.380	3.189	30	50	DGEA	
CC(C)(C)OC(=O)CCCN1CCC[C@]2(CCCCO2)[C@H]1C#N	366100196	WMGYFSZQGJYMQU-CRAIPNDOSA-N	322.449	3.036	30	50	DGEA	
CC1(C)OB(c2cccc(NC3CCCCC3)n2)OC1(C)C	169969194	AUSZJUACMJASTN-UHFFFAOYSA-N	302.227	3.125	30	50	DGEA	
CCCOc1ccc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O	4856511	JEFNREPIJSBYGU-HNNXBMFYSA-N	322.792	3.346	30	50	DGEA	
N#Cc1cc(F)c(C(F)(F)F)cc1NCc1cccnc1N	1472786055	JNLILWXRPVRLHH-UHFFFAOYSA-N	310.254	3.305	30	50	DGEA	
Cc1ccccc1-n1cc(C(=O)N[C@H](C#N)C2CCCCC2)cn1	176624057	MYZMXBSZRYLWHZ-QGZVFWFLSA-N	322.412	3.383	30	50	DGEA	
CCOC(=O)c1cc(C#N)cc(Br)c1C(F)F	263623374	GVRLJQITZNPKQH-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
CC1(C)OB(c2ccc(C(F)(F)C(F)(F)F)nc2)OC1(C)C	1857786085	QRJYGPASNBYBNR-UHFFFAOYSA-N	323.070	3.035	30	50	DGEA	
C=C[C@](C)(CCOC)C(=O)N=[S@](C)(=O)c1ccc(F)cc1	952882935	LKSQKGFADOSGNA-QVKFZJNVSA-N	313.394	3.038	30	50	DGEA	
CC(=O)C1=C(C)NC(=S)[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1	84109	VJJHIILUGHJSKY-JSGCOSHPSA-N	304.802	3.357	30	50	DGEA	
C=CCOC(=O)c1sc(NC(=O)c2ccccc2C)nc1C	2708779	KEAJQAZYTAGKAR-UHFFFAOYSA-N	316.382	3.355	30	50	DGEA	
CCC(C#N)(CC)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1	601689705	KCEXECMQYNWEOE-CABCVRRESA-N	322.355	3.241	30	50	DGEA	
N#CC1(C#N)[C@@H]2C(c3ccccc3)=C[C@H]3C=C[C@H]([C@@H]32)C1(C#N)C#N	45070561	LROHCOGHINRPMC-VDHUWJSZSA-N	308.344	3.199	30	50	DGEA	
Cc1cc(-n2cnnc2)ncc1-c1ccc(C(C)(C)C#N)cc1	426386923	PHTLXPLTXVXLDI-UHFFFAOYSA-N	303.369	3.439	30	50	DGEA	
C=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccccc2)CC1	181128664	SKTATGGCQYREHM-MRXNPFEDSA-N	315.461	3.430	30	50	DGEA	
N#Cc1cccnc1N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1	225519825	PXQXPAIATCXMFO-LLVKDONJSA-N	321.306	3.079	30	50	DGEA	
C=CCOc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1	2855592	ZDWFJGMHBLFIOQ-CQSZACIVSA-N	324.380	3.067	30	50	DGEA	
CC1(C)CC[C@@H](CNC(=O)[C@@]2(C#N)CC3CCC2CC3)OC1	914303046	PFCCBRUELYBARJ-ZUBZBLCWSA-N	304.434	3.028	30	50	DGEA	
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1	2059279	BCTWVRKYLDTITC-CQSZACIVSA-N	320.776	3.039	30	50	DGEA	
Cc1ccc(S(=O)(=O)O/N=C2/CCCc3occc32)cc1	6214626	XJNXKOBICUHLHC-PEZBUJJGSA-N	305.355	3.034	30	50	DGEA	
O/C(Cc1ccc(Cl)c(F)c1)=N/[C@H]1CCc2c[nH]nc2C1	329830319	FCDGTNXHPCDSNR-NSHDSACASA-N	307.756	3.259	30	50	DGEA	
N#Cc1ccccc1-c1ccc(C(=O)NCCCCCO)cc1	426409382	NKFMRERXBZBBME-UHFFFAOYSA-N	308.381	3.118	30	50	DGEA	
Cc1ccc(C#N)c(N2CCC(c3nccn3CC3CC3)CC2)n1	82120598	WWEQKQUQCGQMHU-UHFFFAOYSA-N	321.428	3.252	30	50	DGEA	
N#C[C@H](CCc1ccccc1)Sc1n[nH]c(-c2cccnc2)n1	1640873602	UNMFHMMXDDKDLL-HNNXBMFYSA-N	321.409	3.484	30	50	DGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)NC(C)(C)C	5421209	VOQNGTRUYNNHKN-UHFFFAOYSA-N	314.389	3.233	30	50	DGEA	
Cc1cc(C(=O)NC2(C#N)CCCC2)ccc1Br	118953919	UGGJTLHJXVRPQN-UHFFFAOYSA-N	307.191	3.324	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1cnc2ccccn12	55284584	VOXDXZIEOOUUAE-UHFFFAOYSA-N	317.392	3.238	30	50	DGEA	
CCOC(=O)C1=C(C)/C(=N/Nc2ccccc2Cl)N=C1C	100466138	BNPLSGMGSDMYHS-RGEXLXHISA-N	305.765	3.420	30	50	DGEA	
Cc1cc(NC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c(C#N)cc1N(C)C	408405978	GEECTKRGCZHKLY-OKILXGFUSA-N	312.417	3.052	30	50	DGEA	
N#Cc1cc(N2CCO[C@@H](c3cccs3)C2)ccc1[N+](=O)[O-]	167138426	QBNMYYOXTDEDOP-CQSZACIVSA-N	315.354	3.106	30	50	DGEA	
CC(C)=C[C@@H]1[C@@H](/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2)C1(C)C	328622802	IQNHHOGETMVRLT-FXUDXRNXSA-N	317.433	3.445	30	50	DGEA	
CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2	229976174	DGIUXQKRNRYSEY-MZTNWIODSA-N	320.352	3.051	30	50	DGEA	
N#Cc1ccc(-c2cccc(C(=O)NCC[C@H]3CCCN3)c2)cc1	426420123	LWRFGLSUQZBJFA-LJQANCHMSA-N	319.408	3.097	30	50	DGEA	
CCCCCCCC(=O)N1CCC(N2CCOC[C@H]2C)CC1	408517281	FMUKPCDQHOLKMZ-MRXNPFEDSA-N	310.482	3.059	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@@H](O)C[C@H]1c1ccc(F)cc1	339783993	SUFGGZMIEORIQR-ROUUACIJSA-N	314.335	3.144	30	50	DGEA	
CC(C)[C@@H]1CCCN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1	252515853	OBLRNUNVODUUJA-IAGOWNOFSA-N	319.493	3.476	30	50	DGEA	
N#C[C@]1(NC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)CCSC1	239352133	ABFXOSUOBGRIGU-YQVWRLOYSA-N	322.433	3.459	30	50	DGEA	
N#Cc1ccc(-c2ccc(C(=O)NC3CCOCC3)cc2)cc1	426726906	PIMIPOBZFQGHKW-UHFFFAOYSA-N	306.365	3.134	30	50	DGEA	
C=C[C@@](C)(CC)C(=O)N1CCC[C@H](c2noc(C3CC3)n2)C1	276046912	XIHTZJAUVFQAGJ-GUYCJALGSA-N	303.406	3.255	30	50	DGEA	
Cc1nn(CC(=O)NC2(C#N)CCCCC2)cc1-c1ccccc1	278156378	CNUSOZMZTDZJTP-UHFFFAOYSA-N	322.412	3.201	30	50	DGEA	
CCOc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O	68889	IPKGNGXHPLMXAO-GXDHUFHOSA-N	309.321	3.135	30	50	DGEA	
COc1ccc(/C(N)=N/OC(=O)c2ccc(C)c(Cl)c2)cc1	4171359	RVXYIBPGLBSWDZ-UHFFFAOYSA-N	318.760	3.134	30	50	DGEA	
CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC/C2=N\O)N1O	13098289	GZMXHZVHUJMUKG-XYGUXCPDSA-N	323.418	3.022	30	50	DGEA	
CC(C)(C)OC(=O)N1CC=CC[C@@H]1B1OC(C)(C)C(C)(C)O1	203852987	XUJDRHJZLXJGLG-GFCCVEGCSA-N	309.215	3.183	30	50	DGEA	
CCN(C/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)C1CC1	328610965	JTQJJVMWSSZZBN-CRAIPNDOSA-N	302.418	3.205	30	50	DGEA	
O=C(C[n+]1cccc(/N=C(\O)c2ccccc2)c1)c1ccccc1	1884566	JWVVQOVWAOELGF-UHFFFAOYSA-O	317.368	3.493	30	50	DGEA	
CC1(C)OB(c2ccc(OC(F)(F)C(F)F)cc2)OC1(C)C	196932824	NYYADZLPKGOGCI-UHFFFAOYSA-N	320.091	3.223	30	50	DGEA	
CN(C)/C=C1\Nc2ccc(Br)c(Cl)c2C1=O	13773863	ROVLWBRWMPAIHY-YVMONPNESA-N	301.571	3.114	30	50	DGEA	
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	43207851	HFNKQEVNSGCOJV-OAHLLOKOSA-N	306.373	3.466	30	50	DGEA	fda
C=C(C)CN(C)C(=O)NC1CCN([C@@H](C)c2ccccc2)CC1	181128647	SKTATGGCQYREHM-INIZCTEOSA-N	315.461	3.430	30	50	DGEA	
C#Cc1cccc(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)c1	12713012	IVYBSMRRRNHFOQ-FQEVSTJZSA-N	319.404	3.142	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCN(C)c3ccccc32)N=N1	952881335	MJYXLEBLPRILEU-MRXNPFEDSA-N	324.428	3.430	30	50	DGEA	
N#Cc1ccc2cc(C(=O)OCCCc3cn[nH]c3)ccc2c1	2325717486	DMGOYTLNDCSOSL-UHFFFAOYSA-N	305.337	3.224	30	50	DGEA	
Cc1cc(C)c(CO)c(C)c1/C=N/Nc1ccc([N+](=O)[O-])cc1	4955877	LDVMJIDGTKKQBA-GIJQJNRQSA-N	313.357	3.458	30	50	DGEA	
C=CCNC(=O)c1ccccc1NC(=O)NC1CCCCC1	6704112	QKEQDHNQUXPLAM-UHFFFAOYSA-N	301.390	3.057	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)c1ccccc1C#N	55042524	LCMXETMFQQEGKV-UHFFFAOYSA-N	306.365	3.395	30	50	DGEA	
CS/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1	100491573	RIAJWEVFEKTNJU-NXVVXOECSA-N	305.424	3.494	30	50	DGEA	
N#Cc1cccc(NC(=O)N2CCC(CCn3cccn3)CC2)c1	95520537	QCSWQHULCRJKQS-UHFFFAOYSA-N	323.400	3.089	30	50	DGEA	
Cc1cc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)cc(O)n1	170068073	LURGHCVEMNJENF-SJORKVTESA-N	321.380	3.008	30	50	DGEA	
N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)c1	318446091	OWZQPKJOGIRRQU-NXHRZFHOSA-N	302.393	3.213	30	50	DGEA	
N#CCCn1cc(/C=C/c2ccncn2)c(-c2ccccc2)n1	193263877	VEDSHRBJYMHEAP-BQYQJAHWSA-N	301.353	3.424	30	50	DGEA	
CC(C)NCc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1	169956038	MOTUTTWHZFEQBS-UHFFFAOYSA-N	309.646	3.137	30	50	DGEA	
Cc1cccc([C@@H](C#N)C(=O)c2cn3cccc(Cl)c3n2)n1	2325858024	YYQUCGDVDLRGNH-LLVKDONJSA-N	310.744	3.181	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3ncoc3C(C)C)C2)n1	328620887	HIDHIWIUZJTNHB-ZDUSSCGKSA-N	317.393	3.049	30	50	DGEA	
CC(C)c1nsc(NC(=O)C2(c3cccc(C#N)c3)CC2)n1	1332514436	LXKXVUTXDIQECG-UHFFFAOYSA-N	312.398	3.203	30	50	DGEA	
C=CCCC(=O)N[C@H]1CCCN(Cc2ccc(Cl)cc2)C1	15069679	HSTHGJPEHKDQHF-INIZCTEOSA-N	306.837	3.387	30	50	DGEA	
COc1cc(O)c(C(=O)/C=C/c2ccccc2OC)c(OC)c1	6407719	KKTYCZKXENFEJP-CMDGGOBGSA-N	314.337	3.314	30	50	DGEA	biogenic,in-vitro
CO[C@H](/C(O)=N/C[C@@H]1C[C@H]1C1CCCCC1)c1cnn(C)c1	329334799	KWSHNPKITYBHGE-BPUTZDHNSA-N	305.422	3.281	30	50	DGEA	
Cc1cc(NC[C@@H]2CCCO2)n2c(nc3ccccc32)c1C#N	91824	VYPPKKSWQVAZMX-ZDUSSCGKSA-N	306.369	3.259	30	50	DGEA	
C#CC(C)(C)C(=O)Nc1ccc(-n2cnc3ccccc32)nc1	2325870616	GZMQYTGAGGDREU-UHFFFAOYSA-N	304.353	3.018	30	50	DGEA	
Cc1cc(C)nc(S[C@H](C)C(=O)Nc2ccccc2C#N)n1	4817052	ZCDVFWZURGEJDC-GFCCVEGCSA-N	312.398	3.084	30	50	DGEA	
COC(=O)C[C@H](CC(C)C)C1=C(O)C(=O)c2ccccc2C1=O	217644438	PUYKVAACYDFUCQ-NSHDSACASA-N	316.353	3.103	30	50	DGEA	biogenic
CC(C)n1cc(C#N)c(NC(=O)C[C@H]2CCOc3ccccc32)n1	161203201	QCLSTCJPXGKXSA-CYBMUJFWSA-N	324.384	3.231	30	50	DGEA	
CC(C)(C)[C@H]1CCN(c2cc(C#N)c3ccccc3n2)C[C@@H]1O	408194873	JUJBTWSSIUPIDW-RDJZCZTQSA-N	309.413	3.340	30	50	DGEA	
C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N=C1C[C@@H](C)ON1	765375058	DJJLAOIUYMJASM-VHSXEESVSA-N	314.307	3.123	30	50	DGEA	
CN(C)c1ccc(/C=N/N=c2\sc3ccccc3n2C)cc1	12565792	HEPIDYSGDJMWNR-LFQOXGNUSA-N	310.426	3.241	30	50	DGEA	
C=CCn1cc(CN(C)Cc2nnc(-c3ccccc3)o2)c(C)n1	19552267	NPYPEOXVVDHFGV-UHFFFAOYSA-N	323.400	3.060	30	50	DGEA	
Cc1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1	19773126	RCSVJHSYNIWUMP-QNGOZBTKSA-N	307.441	3.455	30	50	DGEA	
CC1(C)OB(c2cc(F)c(Br)c(F)c2)OC1(C)C	1857785583	ZILXGVKHSJXRGK-UHFFFAOYSA-N	318.954	3.027	30	50	DGEA	
N/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1cccnc1	4690032	SAWOVLUCTJZNFG-UHFFFAOYSA-N	317.348	3.226	30	50	DGEA	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CO/N=C/c2ccccc2)C1	100626569	DDURFEKSWQNSGA-ONESAOPHSA-N	314.429	3.464	30	50	DGEA	
C=CCn1cc(CNCc2cn[nH]c2-c2cccs2)c(C)n1	55393544	KPUVTYIJJCPEKM-UHFFFAOYSA-N	313.430	3.119	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N[C@H](CC(=O)O)CC(C)C)cc1	63855657	HRKAJHAXUWEDDE-HNNXBMFYSA-N	319.401	3.261	30	50	DGEA	
C=C(C)[C@@H](NC(=O)N[C@H]1CCCOCC1)c1ccc(F)c(F)c1	185459591	WSKPEWGGRYDVEG-XJKSGUPXSA-N	324.371	3.450	30	50	DGEA	
O=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12	160696	YJBNVIVGMIPTTB-RGVLZGJSSA-N	316.316	3.176	30	50	DGEA	
O=[N+]([O-])c1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1	1708411	KBCNKUGNYSBTIM-CXUHLZMHSA-N	318.333	3.054	30	50	DGEA	
C[C@@H]1C[C@H]1c1ccc(C(=O)N2CCc3cc(C#N)ccc3C2)o1	1875392274	YCEPCHWLMQBGAC-MLGOLLRUSA-N	306.365	3.473	30	50	DGEA	
C#CCOc1ccc(CNCCc2ccccc2)cc1OCC	2863717	NYASVHLYSVHPIJ-UHFFFAOYSA-N	309.409	3.430	30	50	DGEA	
Cc1cc(C)nc(N=C(O)N2CCC[C@H](OCC3CC3)C2)c1	330064856	RMKYPBZJGJXHKD-HNNXBMFYSA-N	303.406	3.135	30	50	DGEA	
N#Cc1ccnc(NC2CC(N3CCC(C(F)(F)F)CC3)C2)c1	376389196	ZWQDHKXDKFJHOT-UHFFFAOYSA-N	324.350	3.170	30	50	DGEA	
COc1ccc(/C=C/C(=O)C2=C(O)c3ccccc3C2=O)cc1	85376181	HUFUXHKIGOEYBW-DHZHZOJOSA-N	306.317	3.443	30	50	DGEA	
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1	96133736	FITVHLUBCBHMTC-UHFFFAOYSA-N	317.396	3.275	30	50	DGEA	
N#C[C@H]1CCCC[C@H]1NC(=O)C1(c2ccc(F)cc2)CCC1	598079241	VUJFQIUGMLPGPI-CZUORRHYSA-N	300.377	3.446	30	50	DGEA	
C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccco1	5024619	YNJKGNQGQJHYDD-QGOAFFKASA-N	303.793	3.479	30	50	DGEA	
CN(C)c1ccc(/C=N/CC/N=C/c2ccc(N(C)C)cc2)cc1	17889172	AOXCQFSEIDWMSU-YHARCJFQSA-N	322.456	3.357	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CCC3)OC3(CCC3)C2)N=N1	1875381982	MWYCPSDHWGYLRZ-UHFFFAOYSA-N	315.417	3.046	30	50	DGEA	
C=CCn1c(=S)[nH]c2sc3c(c2c1=O)C[C@H](C(C)C)OC3	460085	WQMBBKOPQYLGRE-SNVBAGLBSA-N	322.455	3.404	30	50	DGEA	
C[C@](C#N)(CCc1ccccc1)NC(=O)Cc1cccc(F)c1	110013431	AUHDEPBSEPHYLD-LJQANCHMSA-N	310.372	3.399	30	50	DGEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3C[C@@H]12	253488016	VMSHHLDIVCLEKR-QLCXLMDBSA-N	303.446	3.396	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc3c(c2)NC(=O)CCC3)N=N1	2325886311	ILISCGZCGUKLAQ-UHFFFAOYSA-N	324.384	3.256	30	50	DGEA	
N#Cc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	620133	UOOGFWNMYPUGFA-UHFFFAOYSA-N	318.376	3.259	30	50	DGEA	
CC1(C)OB(c2cccc(F)c2CNC2CCCC2)OC1(C)C	170007389	RSSLOFYFLBJRSX-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	
O/C(CC1=CCCCC1)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1	328629010	HTMFFIAAKVEBAB-GJZGRUSLSA-N	318.396	3.240	30	50	DGEA	
CC(C)(C)n1ncc(/C(O)=N/C2CCOCC2)c1C(F)(F)F	330524282	NRTXMPUPVHDOFF-UHFFFAOYSA-N	319.327	3.141	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1	91768901	FMUMUJXPZLQFPH-MRXNPFEDSA-N	311.784	3.270	30	50	DGEA	
Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(C)cn3)c2=O)cc1	252540079	ORZKKKVHFHFEJI-RGVLZGJSSA-N	306.369	3.236	30	50	DGEA	
C[C@H]1CN(c2oc(/C=C/c3cccs3)nc2C#N)C[C@@H](C)O1	16488140	LSAQEJONECZWTM-MTJJXUSZSA-N	315.398	3.392	30	50	DGEA	
C[C@H]1CCc2c(sc(NC(=O)CN3CCCCC3)c2C#N)C1	157456	YDSZPPMFQBAXBJ-LBPRGKRZSA-N	317.458	3.169	30	50	DGEA	
COc1ccc(C(=O)C2CCN([C@H]3CC[C@H](C#N)C3)CC2)cc1	225846246	LNNLSNUONWFIIR-YOEHRIQHSA-N	312.413	3.282	30	50	DGEA	
COc1ccc(/C=C\C(=O)/C=C(/N)C(Cl)(Cl)Cl)cc1	100448751	GCLKTCDGODUPFG-WESRCBBHSA-N	320.603	3.490	30	50	DGEA	
N#Cc1cccnc1N[C@@H]1CCCN(Cc2ccccc2F)C1	72435251	WHAUZVXXVMMIAO-MRXNPFEDSA-N	310.376	3.169	30	50	DGEA	
C=CCOc1cccc(NC(=O)N2CCCCC[C@H]2CO)c1	97425159	PKDPIENBPJIRSB-HNNXBMFYSA-N	304.390	3.020	30	50	DGEA	
N#Cc1cccc(CN2CC[C@@H](Cc3cccc(C(=O)O)c3)C2)c1	72127261	FLNQCGDBVNQOPE-SFHVURJKSA-N	320.392	3.321	30	50	DGEA	
C=CC[C@@H](C(=O)N1CC[C@@H](c2ncccn2)C1)c1ccccc1	1615604974	HSTOQTFQSBPBAY-IAGOWNOFSA-N	307.397	3.152	30	50	DGEA	
N#Cc1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O	12391168	SXNGXECGCHHWBY-UHFFFAOYSA-N	307.284	3.203	30	50	DGEA	
N#CC1(CC(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CC1	601689564	BSWKJBAXJUSXAU-HIFRSBDPSA-N	322.767	3.119	30	50	DGEA	
CC(C)c1ncc(-c2c(C#N)c(N)nc3c2CS[C@H]3C)cn1	71750484	RQDHBQHCWULVII-VIFPVBQESA-N	311.414	3.424	30	50	DGEA	
Cc1nc2c(c(N3CCC(C#N)CC3)n1)Cc1ccccc1OC2	96161791	IRTIBAAIRIYSRT-UHFFFAOYSA-N	320.396	3.008	30	50	DGEA	
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CCC2=O	256981086	XGUHPTGEXRHMQQ-BQUOXIOCSA-N	302.414	3.060	30	50	DGEA	
Cc1cccc2[nH]c(CCC(=O)O[C@@H]3CCCC[C@@H]3C#N)nc12	170654730	GYGFOSXHYGOGGE-UKRRQHHQSA-N	311.385	3.430	30	50	DGEA	
Cc1cc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)cc(O)n1	328616006	ZLCRFKONYUKKDS-RHSMWYFYSA-N	312.369	3.178	30	50	DGEA	
Cc1nnc([C@H]2CCCN(Cc3ccc(F)c(C#N)c3)[C@H]2C)o1	886082500	HTGMSIFYAXIECA-NHYWBVRUSA-N	314.364	3.157	30	50	DGEA	
CCc1nnsc1/C(O)=N/C[C@@H]1CCCc2sc(C)nc21	328636423	VLOLTCAGQMBXTO-VIFPVBQESA-N	322.459	3.290	30	50	DGEA	
COc1cccc(C(=O)[C@H]2CCCN(c3cc(C#N)ccn3)C2)c1	71405576	OOQOBMAELSBQTH-INIZCTEOSA-N	321.380	3.061	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H](C2)C3(C)C)cc1	43763117	ILSFBLISUMKQJO-YGCPDCGUSA-N	306.431	3.085	30	50	DGEA	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3cccc4cccnc34)O[C@@H]1C2	198761644	UZIGHNLWDHIPOR-AMVTXUCVSA-N	307.202	3.170	30	50	DGEA	
N#CCc1ccc(Br)cc1I	238060225	LIVQYYYYBFHUDA-UHFFFAOYSA-N	321.943	3.120	30	50	DGEA	
CC[C@@H](C)C(=O)Nc1ccccc1NC(=O)c1cc(C#N)cn1C	952974002	AEQZSPNWCFRMEQ-GFCCVEGCSA-N	324.384	3.134	30	50	DGEA	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cccnc1	15107074	UMKAEUOYMUVOEN-QGZVFWFLSA-N	304.353	3.287	30	50	DGEA	
C=CCc1cc(C)cc(C)c1OCCCCN1CCNCC1	20272535	SHVNVCDXOKEGLL-UHFFFAOYSA-N	302.462	3.096	30	50	DGEA	
Cc1noc(C)c1CO[C@H]1CCN(c2ccc(C#N)cc2F)C1	302159315	OULBEVQFOCJHTQ-AWEZNQCLSA-N	315.348	3.098	30	50	DGEA	
N#Cc1cc2c(nc1-c1ccc([C@@H]3CNC(=O)C3)cc1)CCCC2	1875248308	JYIJCERFNLKFER-KRWDZBQOSA-N	317.392	3.103	30	50	DGEA	
CSCCC/N=C(/O)NC[C@H]1CCO[C@@H]1c1ccccc1	328617425	CSSPOIRTOGFAAO-HUUCEWRRSA-N	308.447	3.021	30	50	DGEA	
Cc1cc(O)ccc1CN1CCO[C@H](c2cccc(C#N)c2)C1	1616034365	JMDARJWEPQRYAN-IBGZPJMESA-N	308.381	3.146	30	50	DGEA	
CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1	5836291	VYAOOOPDXHONER-RCCKNPSSSA-N	308.429	3.361	30	50	DGEA	
COC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O	16699629	JKKQVBDHYSROCQ-NTEUORMPSA-N	315.281	3.000	30	50	DGEA	
Cc1ccc(/C=N/n2c(SC(C)(C)C)nnc(C)c2=O)cc1	2597939	LCIVWDOGLVPJKT-LICLKQGHSA-N	316.430	3.028	30	50	DGEA	
COc1ccc(/C(C)=N/N2CCN(c3ccccc3)CC2)cc1	5605509	ZQEMBXJMDHDQRH-CAPFRKAQSA-N	309.413	3.241	30	50	DGEA	
Cc1ccc(N/N=C2\C(=O)C=Cc3ccccc32)c([N+](=O)[O-])c1	12447335	ATXLALDFCMZNHY-ZPHPHTNESA-N	307.309	3.315	30	50	DGEA	
N#Cc1ccc(N[C@H](CO)CC(F)(F)F)cc1C(F)(F)F	408513676	RMZAQDXRFFXCSJ-VIFPVBQESA-N	312.213	3.302	30	50	DGEA	
Cc1cc(C(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)cc(O)n1	170068066	LURGHCVEMNJENF-DLBZAZTESA-N	321.380	3.008	30	50	DGEA	
Cn1c(=S)n(/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21	437316	BBXRULZBRLZLRW-MHWRWJLKSA-N	312.354	3.500	30	50	DGEA	
CC(C)O[B-](OC(C)C)(OC(C)C)c1cccc(Cl)n1	169935702	GRVBSOBPVWXHEQ-UHFFFAOYSA-N	300.615	3.156	30	50	DGEA	
N#Cc1cc(C(F)(F)F)cc(N[C@H]2CCc3ncccc3C2)n1	1875288173	QCKRMDYPZBSCHH-LBPRGKRZSA-N	318.302	3.336	30	50	DGEA	
CC(Nc1cc([N+](=O)[O-])ccc1O)=C1C(=O)c2ccccc2C1=O	4395945	TXRRHUOPDSQIPM-UHFFFAOYSA-N	324.292	3.066	30	50	DGEA	
C=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1	4487646	WYKSQHYQEJPBGV-UHFFFAOYSA-N	309.369	3.247	30	50	DGEA	
CC(C)O[C@@H](C)C(=O)N1CCC(c2cccc(C#N)c2)CC1	97499676	HSLDQMOTOKAKQR-AWEZNQCLSA-N	300.402	3.078	30	50	DGEA	
CC(C)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl	204165831	ZMMZEIUPBZTPDB-UHFFFAOYSA-N	311.618	3.069	30	50	DGEA	
CC(C)c1ccc(C#N)c(N(C)CCN(C)C2CCCC2)n1	1704280002	FYRDWEDAFYULFC-UHFFFAOYSA-N	300.450	3.387	30	50	DGEA	
C#CCCC1(CCC(=O)NCCc2ccnc3ccccc23)N=N1	952880180	DGEXQYWRUBUSRY-UHFFFAOYSA-N	320.396	3.249	30	50	DGEA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1ccccc1C#N	55252746	CEYSEDAOFVIHJM-KRWDZBQOSA-N	300.427	3.393	30	50	DGEA	
N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N	8706033	RLGOGFGKDFFYBN-UHFFFAOYSA-N	320.805	3.145	30	50	DGEA	
CCn1nc(C)c(-c2cc(-c3ccco3)c(C#N)c(N)n2)c1C	71759290	LAVATZDYUJSBNZ-UHFFFAOYSA-N	307.357	3.296	30	50	DGEA	
C[C@H](OC(=O)c1cccc(C#N)n1)c1cnc2ccccc2c1	810559193	OFIOAZJTRWTRSQ-LBPRGKRZSA-N	303.321	3.419	30	50	DGEA	
N#C[C@H]1CCC[C@@H](NCc2sncc2Br)C1	1615001443	RWVSIBTYMADEQQ-DTWKUNHWSA-N	300.225	3.078	30	50	DGEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccn2)c1	4639692	WSOUMXCPIMOBOU-VIZOYTHASA-N	322.118	3.209	30	50	DGEA	
C=CC[C@H](C(=O)N1CC[C@H](c2ncccn2)C1)c1ccccc1	1615604976	HSTOQTFQSBPBAY-IRXDYDNUSA-N	307.397	3.152	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C	229345	KMNKZDHANDULEP-QGZVFWFLSA-N	311.381	3.136	30	50	DGEA	
CC(C)c1nc([C@H]2CCCN2/C(O)=N/C2CC(F)(F)C2)no1	330244467	KFUNJVZHCVURQP-SNVBAGLBSA-N	314.336	3.042	30	50	DGEA	
CC(=Nc1ccccc1)C1=C(O)[C@@H](Cc2ccccc2)NC1=O	254119804	IHXKJZIDPGITHW-MRXNPFEDSA-N	306.365	3.332	30	50	DGEA	
CCOc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1	19848769	CSOCDXBNNWJKLT-LTGZKZEYSA-N	323.440	3.237	30	50	DGEA	
CC#CC/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1C	328606267	QWLHDDQIAXVIJX-YJBOKZPZSA-N	323.396	3.238	30	50	DGEA	
N#CC1(CCS(=O)(=O)Cc2conc2C2CC2)CCCCC1	2325764867	AYSADUVXPJGPRE-UHFFFAOYSA-N	322.430	3.331	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1	4719730	CDCHBGAVEDMTJL-QGZVFWFLSA-N	311.381	3.218	30	50	DGEA	
COc1ccccc1C/C(N)=N/OC(=O)c1ccccc1Cl	4954660	FKFGNALDQRFILN-UHFFFAOYSA-N	318.760	3.020	30	50	DGEA	
C=CCNC(=O)c1ccccc1NC(=O)CCc1ccc(C)cc1	10323918	ZUJAOBWSSOJDLV-UHFFFAOYSA-N	322.408	3.482	30	50	DGEA	
COc1cccc([C@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)c1	2783868	QMRHCXFYPVQNTB-CHWSQXEVSA-N	304.300	3.126	30	50	DGEA	
N#CCn1c(/C=C/c2ccc(C(=O)O)cc2)nc2ccccc21	485972370	DKPXBLXSZBALGX-JXMROGBWSA-N	303.321	3.428	30	50	DGEA	
CCOC(=O)c1c(Br)cc(C#N)cc1C(F)F	263623723	KASDAAWRNRVJPO-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C=CCC(=O)N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1	12455623	FYFRTVHXIXPKHQ-OAHLLOKOSA-N	317.339	3.220	30	50	DGEA	
C[C@@H]1Cc2cccc(C(=O)N(C)Cc3cc(C#N)cs3)c2O1	887966969	MHCVQTRMCNNTID-LLVKDONJSA-N	312.394	3.215	30	50	DGEA	
CCOc1ccc(N/C=C/C(=O)c2ccco2)c([N+](=O)[O-])c1	4982076	UGKIJFLENHGGMI-BQYQJAHWSA-N	302.286	3.395	30	50	DGEA	
C=C(C)COc1cccc(C(=O)NC[C@H]2CC(C(C)C)=NO2)c1	55100322	CDPMQZGJXAUGFA-MRXNPFEDSA-N	316.401	3.172	30	50	DGEA	
N#CC1(c2ccccc2)CCN(CC(=O)Nc2ccccc2)CC1	39204068	DKNISCIXBSTNAC-UHFFFAOYSA-N	319.408	3.182	30	50	DGEA	
Cc1ccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)cc1	358002	ZMRFYGWNINETGN-RQZCQDPDSA-N	313.382	3.044	30	50	DGEA	
O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1O	1729079	UTRBHXSKVVPTLY-UHFFFAOYSA-N	300.912	3.285	30	50	DGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1O	100637707	QRUZCCBRHQZFNZ-UHFFFAOYSA-N	307.349	3.404	30	50	DGEA	
CC(C)(C)[C@H]1OCC[C@@H]1CN[C@H](C(=N)O)c1ccc(C#N)cc1	328623778	JNNDWDDTFYGZKQ-PMPSAXMXSA-N	315.417	3.175	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](N)c1ccnc2ccc(OC)cc12	34867391	RIEKOKLABHBCGI-LHHVKLHASA-N	323.440	3.140	30	50	DGEA	
N#Cc1ccc(CN2CCC(OCc3ccccn3)CC2)cc1	215820518	USONCFLYFXJLMD-UHFFFAOYSA-N	307.397	3.134	30	50	DGEA	
N#Cc1cccc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c1	46501281	YREJALVEBIMXFB-SFHVURJKSA-N	322.364	3.368	30	50	DGEA	
Cc1c(B2OC(C)(C)C(C)(C)O2)ccc(C(F)(F)F)c1F	217453164	NIOHORDARWNCKI-UHFFFAOYSA-N	304.092	3.452	30	50	DGEA	
CC1(C)[C@H]2OCCC[C@H]2[C@H]1/N=C(/O)C[C@@H]1CCCCC(O)=N1	328669599	MFEICUFAJNOOTR-RKLWJJNISA-N	308.422	3.436	30	50	DGEA	
CC(C)(C)COS(=O)(=O)c1ccc(Br)cc1	3128914	PVJBARUAGAVJSY-UHFFFAOYSA-N	307.209	3.201	30	50	DGEA	
COc1ccc(C(=O)C2CCN([C@@H]3CC[C@H](C#N)C3)CC2)cc1	225846280	LNNLSNUONWFIIR-WMLDXEAASA-N	312.413	3.282	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc2c(c1)OCO2	1422979	FQJOJPJVIILVRF-LLVKDONJSA-N	314.337	3.089	30	50	DGEA	biogenic
C[C@H](N[C@@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C	328587175	CWELDEDXLIUPFA-GJZGRUSLSA-N	321.424	3.353	30	50	DGEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(F)cc2C)C1	91847551	OOSKQTSKEJHUSH-KRWDZBQOSA-N	305.349	3.017	30	50	DGEA	
C=CCCC(=O)N1CCC2(CC1)OCCc1cccc(OC)c12	1704301284	SXJUKLFIRXAMPJ-UHFFFAOYSA-N	315.413	3.052	30	50	DGEA	
CN(C)c1cccc(CCC(=O)N(CC#N)c2ccccc2)c1	253416243	HIHAEDUIWCOMSG-UHFFFAOYSA-N	307.397	3.242	30	50	DGEA	
CN(C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1	426726731	HZCHOKWUTYQRCW-GOSISDBHSA-N	319.408	3.001	30	50	DGEA	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@@H]4C=C[C@H]2[C@H]43)cc1	248000793	CZFWBMVFBGAHHM-PEHHYFEISA-N	302.395	3.077	30	50	DGEA	
CC[C@@H](c1ccccc1)N1CC(=O)N(c2cccc(C#N)c2)C1=O	170613777	CTAJUQMIHMAFMO-KRWDZBQOSA-N	319.364	3.478	30	50	DGEA	
CN(C)c1ccc(C#N)cc1CNc1cccc2nc(O)oc12	864038559	VKSIXFDLKAWWRA-UHFFFAOYSA-N	308.341	3.083	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2CCCOc3ccccc32)N=N1	952881245	LRCGYOUCEZUAJQ-HNNXBMFYSA-N	311.385	3.372	30	50	DGEA	
CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2	2337314	YMYAQPIAZPJYKS-UHFFFAOYSA-N	304.415	3.266	30	50	DGEA	
C=CCC(O)(CC=C)CN[C@H](C)CCc1ccc(OC)cc1	32537373	UBUDEBUBTLCOTP-MRXNPFEDSA-N	303.446	3.489	30	50	DGEA	
CO[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1Nc1nccc(C#N)n1	450535279	LUVDVDBSJPNWKD-HYVNUMGLSA-N	308.385	3.111	30	50	DGEA	
C=CCc1ccc(C(=O)N2CC(Oc3ccc(F)cc3)C2)cc1	221397775	NVFZCEKHWGQHEP-UHFFFAOYSA-N	311.356	3.458	30	50	DGEA	
C=CCC1(C(=O)Nc2cc3c(cc2F)NC(=O)CC3)CCC1	190547261	GSPWKTWEZVVKQF-UHFFFAOYSA-N	302.349	3.395	30	50	DGEA	
Cc1ccnc(C2CCN(Cc3ccc(OCC#N)cc3)CC2)n1	755221967	ZISRYWRBKDJQFB-UHFFFAOYSA-N	322.412	3.067	30	50	DGEA	
O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1	4030996	MQJLFZGKJALFIA-XVNBXDOJSA-N	310.305	3.052	30	50	DGEA	
CCNC(=S)N/N=C/c1cc2ccc(C)cc2nc1Cl	2521713	VQTWWNJZUKBGQA-CAOOACKPSA-N	306.822	3.015	30	50	DGEA	
COc1ccc(OC)c(/C=N/c2ccc([N+](=O)[O-])cc2O)c1	100324985	NWOVHTRBOLLIJC-CXUHLZMHSA-N	302.286	3.068	30	50	DGEA	
COc1ccc(C)cc1[C@@H](C)/N=C(/O)N1CCOCC2(CC2)C1	329480211	VMQAQFUMMRIROW-CQSZACIVSA-N	318.417	3.091	30	50	DGEA	
O=C([C@@H]1CO1)N1CCC(C(c2ccccc2)c2ccccc2)CC1	1875372522	HKXRKYVQVWHNOC-IBGZPJMESA-N	321.420	3.456	30	50	DGEA	
CCOc1ccccc1OCCN(C)C(=O)c1cccc(C#N)c1	55041901	JRUINZNEOWYGDB-UHFFFAOYSA-N	324.380	3.108	30	50	DGEA	
CN(C)/C=C1\CCn2c1c(C#N)c1ncnc(-c3ccccc3)c12	22341867	CMJHOGAGGKSHSG-SDNWHVSQSA-N	315.380	3.276	30	50	DGEA	
C=CCOc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)cc1OCC	102468888	GOHJLGMXXZTEIW-ZFWWWQNUSA-N	301.386	3.275	30	50	DGEA	
Cc1c(B2OC(C)(C)C(C)(C)O2)cc(Cl)c(N)c1Cl	170003108	VCNRKVUUZHGXRQ-UHFFFAOYSA-N	302.010	3.183	30	50	DGEA	
C=CCNC(=O)COc1cc(C)c(Br)c(C)c1C	2881475	BNPIKXAYSAMIBL-UHFFFAOYSA-N	312.207	3.055	30	50	DGEA	
Cc1ncn(-c2ccc(NC(=O)c3cc(C#N)[nH]c3C)cc2)c1C	1450469823	NTHMECDHOQWEKW-UHFFFAOYSA-N	319.368	3.250	30	50	DGEA	
CCCCCCCC(=O)N(C)C1C[C@@H]2CC[C@H](C1)N2CCOC	818944675	SCHFBSMKIVEUPX-JWTNVVGKSA-N	324.509	3.447	30	50	DGEA	
N#Cc1ccc(N2CCC(c3cc4ccccc4[nH]3)CC2)nc1N	848659260	JYRUEIKZZNEBBZ-UHFFFAOYSA-N	317.396	3.401	30	50	DGEA	
COc1cc(C#N)ccc1OCC(=O)Nc1ccccc1Cl	3374740	DUKKULLJTGEQPZ-UHFFFAOYSA-N	316.744	3.238	30	50	DGEA	
NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103574613	GJWIRTQEBLHUMP-UHFFFAOYSA-N	313.110	3.439	30	50	DGEA	
N#Cc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)ccc1F	281398203	NHPQDODYGXHJOU-NXHRZFHOSA-N	302.393	3.213	30	50	DGEA	
CC#CC(=O)N1C[C@@H](C)O[C@H](c2cccc(C(F)(F)F)c2)C1	293621489	DVKZZOFEFUJMQC-RISCZKNCSA-N	311.303	3.017	30	50	DGEA	
C=CCCc1nc(CCOC)nn1Cc1cccc(Cl)c1	670434678	OXZUTMPPWJROLU-UHFFFAOYSA-N	305.809	3.287	30	50	DGEA	
CC1(C)OB(c2ccc(-c3ccccc3)cc2C=O)OC1(C)C	201563232	LVIZJRQAOJBSCN-UHFFFAOYSA-N	308.186	3.465	30	50	DGEA	
COc1ccccc1-n1c(N)c(C#N)c2nc3ccccc3nc21	188261	BEDHSZJWKKIXLW-UHFFFAOYSA-N	315.336	3.036	30	50	DGEA	
Cc1nc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)cs1	215234898	QDVLHVMLGWHBEF-UHFFFAOYSA-N	320.483	3.267	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)C2=C(C)OCCC2)cn1	328630297	PTGUGTINCMKYEF-JKSUJKDBSA-N	319.405	3.164	30	50	DGEA	
N#Cc1ccccc1NC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2	151789332	ZDZPAQBLLHRJEA-GJZGRUSLSA-N	320.348	3.072	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=N/O)C2=O	257357515	OKXATFXGCKKLQI-IXQGBLRPSA-N	317.429	3.319	30	50	DGEA	
N#C[C@H]1CC[C@@H](Sc2nnc(-c3ccccc3Cl)n2N)C1	278683659	YXNZUNUJFNHGDL-VHSXEESVSA-N	319.821	3.097	30	50	DGEA	
N#Cc1cc(Cl)ccc1CN1CCO[C@@H](c2nccs2)C1	187014871	NEQKDEHXERBSGF-CQSZACIVSA-N	319.817	3.242	30	50	DGEA	
C=C(Cl)CN1CCC[C@H](c2ncc(Br)cn2)C1	952994243	NNJFEXPQWBGNOJ-JTQLQIEISA-N	316.630	3.171	30	50	DGEA	
CC#CC(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1	1875363104	OBFZXTWEADFZRA-UHFFFAOYSA-N	307.368	3.345	30	50	DGEA	
CN(C)C[C@@H]1CCc2ccccc2N1C(=O)c1cccc(C#N)c1	328596647	KRVNUPOTQLWHPF-SFHVURJKSA-N	319.408	3.081	30	50	DGEA	
C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C1=O	12343657	AMBLKEGMFRGREW-YRNVUSSQSA-N	324.745	3.471	30	50	DGEA	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(N)cc1	17052380	QRCJOGDGBXUHKG-RMKNXTFCSA-N	313.353	3.191	30	50	DGEA	
CCc1cc(=O)oc2cc(C)c(-c3ccc(C#N)c(O)n3)c(O)c12	2084329449	GBEZCRPJXLPQOB-UHFFFAOYSA-N	322.320	3.009	30	50	DGEA	
C=CCNCc1cc(Br)c(OCC=C)c(OC)c1	4840261	XQVMOUPPTABFSV-UHFFFAOYSA-N	312.207	3.298	30	50	DGEA	
Cn1nc(C(C)(C)C)cc1/C(O)=N/Cc1noc2ccccc12	328589779	BIVYQJRIVCQLHH-UHFFFAOYSA-N	312.373	3.364	30	50	DGEA	
C#CC[C@@]1(C(=O)OC(C)(C)C)CCCN1C(=O)OC(C)(C)C	1772715636	ASCSMBFLJXCDPQ-KRWDZBQOSA-N	309.406	3.121	30	50	DGEA	
N#CCCn1cc(C=O)c(-c2ccc(Br)cc2)n1	3888099	WRILJJGIAXPBHC-UHFFFAOYSA-N	304.147	3.039	30	50	DGEA	
CN(Cc1cccc(-n2cccn2)c1)Cc1ccccc1C#N	65469657	DZLVBGGNNJYCHM-UHFFFAOYSA-N	302.381	3.376	30	50	DGEA	
C[C@@H]1C[C@@H](NC(=O)[C@@]2(C#N)CC23CCCC3)c2ccccc2O1	295565809	VEKMFCARZLIGSN-MUKKUYKPSA-N	310.397	3.489	30	50	DGEA	
CC(C)c1nc(CN(C)Cc2cc(C#CCO)cs2)cs1	828644610	LICBNFWSQBNXQN-UHFFFAOYSA-N	320.483	3.304	30	50	DGEA	
C[Si](C)(C)C#Cc1cc(Br)nc(Cl)c1N	169794118	OAKKZZHXYRPKKE-UHFFFAOYSA-N	303.663	3.309	30	50	DGEA	in-vitro
C=CCCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1	12433265	WQIVXFJCIINDNO-UHFFFAOYSA-N	317.339	3.206	30	50	DGEA	
CC(C)CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F	405039015	YGLJCQDVZANFFP-UHFFFAOYSA-N	321.201	3.110	30	50	DGEA	
N#CC1(c2ccccn2)CCN(C(=O)c2ccoc2Cl)CC1	374454988	YWQXHOHHEGTTCO-UHFFFAOYSA-N	315.760	3.026	30	50	DGEA	
Cc1ccccc1[C@@](C#N)(CCCN1CCN(C)CC1)C(C)C	22862081	WBZFOKDFGOKDEL-HXUWFJFHSA-N	313.489	3.440	30	50	DGEA	
CC1(C)OB(c2cc(Cl)cc(C3(C#N)CC3)c2)OC1(C)C	169746586	HIBAVNIZBCSVPA-UHFFFAOYSA-N	303.598	3.194	30	50	DGEA	in-vitro
C=CCN(Cc1ccc(C)s1)C(=O)c1n[nH]c2c1CCC2	1506416399	AYPWFCORQKOZCI-UHFFFAOYSA-N	301.415	3.097	30	50	DGEA	
C=CCc1cc(CN[C@H](C)Cc2cnccn2)ccc1OCC	55227579	LBBVWFPSXOSLBW-OAHLLOKOSA-N	311.429	3.325	30	50	DGEA	
CCC(=O)/N=C(/Nc1ccc(C)cc1)Nc1nc(C)cc(C)n1	2290088	DUCAVPLYRDLSJR-UHFFFAOYSA-N	311.389	3.218	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H]2Cc2ccccn2)N=N1	2325886076	KGUNDGNCQZJDKS-NVXWUHKLSA-N	324.428	3.265	30	50	DGEA	
C=C(C)Cn1c(SCC(=O)O)nnc1-c1cccc(C)c1	284279	RCCCJAQHGXNWTM-UHFFFAOYSA-N	303.387	3.006	30	50	DGEA	
O=c1ccc(-c2ccccc2)nn1CC#Cc1ccc(F)cc1	135293886	HCABKUZDSHHKMW-UHFFFAOYSA-N	304.324	3.101	30	50	DGEA	
CC1(C)OB(c2cccc(C#C[Si](C)(C)C)c2)OC1(C)C	169746006	LDKJXCOLGXLWKP-UHFFFAOYSA-N	300.283	3.215	30	50	DGEA	in-vitro
COc1ccc(C(=O)C[n+]2csc3ccccc32)cc1OC	5676091	UHNJNOQULSJOEY-UHFFFAOYSA-N	314.386	3.089	30	50	DGEA	
COc1ccc(/N=C(\S)Nc2ncccc2C)cc1OC	13497016	HUKLLOJEKXXSPA-UHFFFAOYSA-N	303.387	3.437	30	50	DGEA	
C=C(C)CN1CC[C@H](N(CC)C(=O)Cc2cc(C)ccc2F)C1	1267790502	PSQZTJDMEQZCOF-KRWDZBQOSA-N	318.436	3.176	30	50	DGEA	
N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(C2CC2)c(C#N)c1N	501180	LRUAOCVWDZRYFA-UHFFFAOYSA-N	304.309	3.465	30	50	DGEA	
COc1ccc(CN[C@@H]2CCOc3c(OC)cccc32)cc1C#N	363570262	XLGPWXCWRPLMTM-MRXNPFEDSA-N	324.380	3.189	30	50	DGEA	
O=S(=O)(ON=c1ccc2ccccc2cc1)c1ccccc1	45070096	GRWFQGQIWNJGRN-UHFFFAOYSA-N	311.362	3.061	30	50	DGEA	
C[C@H](Oc1ccccc1-c1ccc(C(C)(C)C#N)cc1)C(N)=O	534656900	UPAWMMGJMYSTKD-ZDUSSCGKSA-N	308.381	3.407	30	50	DGEA	
C[C@H](c1cccc(Br)c1)S(=O)(=O)CCCC#N	190935222	XTJVVJQPJKJLRE-SNVBAGLBSA-N	316.220	3.229	30	50	DGEA	
COc1ccccc1/C=N\N1CCN(c2ccc(C)cc2)CC1	13939924	MHLMRETVXOEEAU-HKWRFOASSA-N	309.413	3.160	30	50	DGEA	
N#CCC[C@H](C#N)CN1CCC[C@H](OCc2ccccc2F)C1	369295960	ZTDDHIBEJKHVKF-WBVHZDCISA-N	315.392	3.250	30	50	DGEA	
C=CCOC(=O)c1sc(NC(=O)c2cccc(C)c2)nc1C	2910653	UIEAVZSXMFAICX-UHFFFAOYSA-N	316.382	3.355	30	50	DGEA	
O/C(=N/C[C@@H]1CCCC[C@@H]1C(F)(F)F)N[C@@H]1CCCOC1	329328039	KGSUTZYZKAGKBY-TUAOUCFPSA-N	308.344	3.038	30	50	DGEA	
COC1(C(O)=Nc2cnc3c(Br)cccn23)CCC1	329173334	LJPPHSXQWIELIA-UHFFFAOYSA-N	324.178	3.254	30	50	DGEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1	1301850	OXDQTRZKPCFQRQ-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
C#CC[C@@H](/N=C(\O)OC(C)(C)C)C(=O)c1cc(F)ccc1F	200534351	FCPUEOMVOKWZQD-CYBMUJFWSA-N	309.312	3.269	30	50	DGEA	in-vitro
CC[C@H](CC#N)N[C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1	400978788	UBXHFGUEEUGSNN-QKPAOTATSA-N	321.465	3.304	30	50	DGEA	
Cc1cccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c1	4725314	NCNCRHBAHDSGJG-UHFFFAOYSA-N	312.413	3.375	30	50	DGEA	
O/C(=N/C1CC1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328605946	PVTZJQKRHDCFPJ-DLBZAZTESA-N	311.385	3.128	30	50	DGEA	
C=CCc1cc(C(=O)N(C)C[C@@H]2CCCCO2)ccc1OC	223606295	YIKKUJGYBPQHBP-INIZCTEOSA-N	303.402	3.065	30	50	DGEA	
O=C(/C=C/NCc1cccnc1)c1ccc(Br)cc1	2026759	JIJBOYKTBCYGEF-VQHVLOKHSA-N	317.186	3.330	30	50	DGEA	
C#CCOc1cccc(/C=C2/N=C(c3ccccc3)OC2=O)c1	2126304	YFJCJEANEBEGTD-GHRIWEEISA-N	303.317	3.043	30	50	DGEA	
O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)N[C@@H]1CC=CCC1	328616214	BLWPKDMELMJPSY-BRWVUGGUSA-N	300.402	3.377	30	50	DGEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(Cc2ccc(CC#N)cc2)C1	888102901	UBEJGKQZYIKJTI-MSOLQXFVSA-N	324.428	3.055	30	50	DGEA	
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1	4823200	FZWDUGCWQQKCTD-JXMROGBWSA-N	310.309	3.449	30	50	DGEA	
C#CCN(Cc1ccco1)Cc1cn(C)nc1-c1ccccc1F	20906763	TVWQATJSGZZTJQ-UHFFFAOYSA-N	323.371	3.455	30	50	DGEA	
C=C/C(O)=N/[C@H](CC)c1ccccc1OCC(=O)N1CCCC1	328599462	SFQNLFAHCUFBHG-OAHLLOKOSA-N	316.401	3.281	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2/CCCc3ccccc32)cc1	31689731	KQNWJQOEQKMDHH-ZCXUNETKSA-N	314.410	3.014	30	50	DGEA	
C=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	22064230	MNIZLSQGPAFYOQ-UHFFFAOYSA-N	306.409	3.161	30	50	DGEA	
C=CC[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@H]([C@H]1[C@@H]([C@@H]63)[C@H]7%10)[C@H]1[C@H]9[C@H]([C@@H]58)[C@H]4[C@H]12	257357934	QUZXCQHUXLDRGT-YOHPLTDYSA-N	300.445	3.406	30	50	DGEA	
Cc1c(-c2ccccc2)[nH][nH]c1=NC(=O)c1cc(F)cc(C#N)c1	1940193607	MIZRNNGYMSYKAU-UHFFFAOYSA-N	320.327	3.070	30	50	DGEA	
CCOc1ccccc1/C=N/N1CCN(c2ccccc2)CC1	136385	PENLXAINXOJPHR-CAPFRKAQSA-N	309.413	3.241	30	50	DGEA	
Clc1ccccc1CN1CCN(/N=C/c2ccccc2)CC1	19790560	PEVBCLNZSODYJG-XSFVSMFZSA-N	313.832	3.492	30	50	DGEA	
CCc1nnc(/N=C(\O)[C@@H](C)N2CCc3ccccc3C2)s1	19855066	QDDBNXDPVCPORV-LLVKDONJSA-N	316.430	3.135	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H](CCOC)C2)N=N1	952879878	BZYWJNJAUGPHQQ-HNNXBMFYSA-N	305.422	3.007	30	50	DGEA	
C(=C/c1ccco1)\C=N\Nc1nnc2c(n1)[nH]c1ccccc12	2897196	QWNMINFAORNMIJ-AHEHSYJASA-N	304.313	3.210	30	50	DGEA	
CCn1nc(C)c(NC(O)=Nc2c(C)cc(C)nc2C)c1C	331345374	VJIBGJHQEZAXRC-UHFFFAOYSA-N	301.394	3.498	30	50	DGEA	
Cc1cccc(O)c1C(=O)NC1(c2ccc(C#N)cc2)CCC1	600084384	AXHYMXFWPWINJZ-UHFFFAOYSA-N	306.365	3.382	30	50	DGEA	
C=CCn1c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]c1=S	366580	URANZJIWUPQVLH-ZDUSSCGKSA-N	316.430	3.254	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(F)c(F)c1	4488904	ZXDVVUBCGRGDMO-SNVBAGLBSA-N	305.324	3.212	30	50	DGEA	
CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccccc1	9273856	YEFDIGYHVWOWBN-UHFFFAOYSA-N	309.369	3.002	30	50	DGEA	
CCCC[C@H]1O[C@@]23CCCC[C@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N	214775676	LKSXXTHOGBYUMN-UWWPHRKUSA-N	312.373	3.013	30	50	DGEA	
C=CC[C@]1(C(=O)O)CCCN(Cc2cncn2C2CCCC2)C1	91616739	RUGNLBPWTWYOQA-SFHVURJKSA-N	317.433	3.241	30	50	DGEA	
C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC	2119428	FQQSDTCOURZZMV-UHFFFAOYSA-N	318.328	3.170	30	50	DGEA	
CN(Cc1cccc(C#N)c1)Cc1ccccc1-n1cccn1	65489294	PWRTWXBCLPAROB-UHFFFAOYSA-N	302.381	3.376	30	50	DGEA	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1C	395985	FMHQLPPQTXZWMP-MRXNPFEDSA-N	314.385	3.001	30	50	DGEA	
O=C1C[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	4843372	RBWYXXYUUCYDDY-NSHDSACASA-N	320.186	3.060	30	50	DGEA	
CO[C@@H]1C[C@H](c2ccccc2)CC[C@H]1Nc1cncc(C#N)n1	420641577	SSWXPGBCSTYKIB-DJIMGWMZSA-N	308.385	3.111	30	50	DGEA	
C=CCn1cc(CN(CCCCO)Cc2ccccc2)c(C)n1	55060930	MKHYMGXGQUBRTM-UHFFFAOYSA-N	313.445	3.152	30	50	DGEA	
CC1(C)OB(c2ccc(OCC3CC3)c(Cl)c2)OC1(C)C	170002789	XZLSZGLEDCVXBM-UHFFFAOYSA-N	308.614	3.428	30	50	DGEA	
C=C/C(O)=N/[C@H]1CCc2nc(-c3cc(F)ccc3F)cn2C1	328598904	OWPCDBRWCAUYNN-NSHDSACASA-N	303.312	3.286	30	50	DGEA	
COc1cc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)ccc1C#N	282399297	ROJCXSIOGJMPPB-KSZLIROESA-N	314.429	3.082	30	50	DGEA	
Cc1ccc(N(CCC#N)C(=O)Cc2cccc([N+](=O)[O-])c2)cc1	173307437	KJPDWRRBELUVEH-UHFFFAOYSA-N	323.352	3.393	30	50	DGEA	
C=CCOc1ccc(CN2CCCC[C@H]2C(=O)O)cc1Cl	263417543	NUALCSZDKJOIHL-AWEZNQCLSA-N	309.793	3.344	30	50	DGEA	
Clc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1	239125197	KBUIURUSSHIMGT-UHFFFAOYSA-N	313.832	3.492	30	50	DGEA	
C[C@@H](CC(=O)N[C@@H](C#N)C1CCCCC1)C(=O)c1ccccc1	673993603	YSPFVHQIPXPCDI-YOEHRIQHSA-N	312.413	3.484	30	50	DGEA	
CCCOc1ccc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O	4856509	JEFNREPIJSBYGU-OAHLLOKOSA-N	322.792	3.346	30	50	DGEA	
N#Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1	3245841	GRYQVCLDIJEWKV-UHFFFAOYSA-N	320.377	3.232	30	50	DGEA	
C#CCCC1(CCC(=O)N(C2CC2)[C@H](C)c2ccccn2)N=N1	2325892404	MAKJQWNOAOZJAH-CQSZACIVSA-N	310.401	3.489	30	50	DGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1ccccc1	100629616	SQCGMEYOHZRVOP-UHFFFAOYSA-N	319.404	3.418	30	50	DGEA	
O/C(=N\c1nnn[nH]1)[C@H](Sc1ccccc1)c1ccccc1	33887872	QIRYDJXAHWFKJW-CYBMUJFWSA-N	311.370	3.321	30	50	DGEA	
COc1ccc(O)c(/C=N/c2ccc(O[C@@H]3CCOC3)cc2)c1	128382289	LZVQFVJMBKIIDT-HDZGYNCQSA-N	313.353	3.319	30	50	DGEA	
COc1cc(C#N)ccc1Oc1ncc(Cl)cc1C(=O)O	49470418	XPORMAZMHQWFRF-UHFFFAOYSA-N	304.689	3.106	30	50	DGEA	
C=CC[C@H](C(=O)N(C)Cc1csnc1OC)c1ccccc1	1338368940	LXPKEDHAJUHYCW-HNNXBMFYSA-N	316.426	3.470	30	50	DGEA	
COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F	206188096	MDCAOOMRVSIDTJ-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1nc2cccc(Cl)c2n1C	278652483	BDVZWUJKKPXQKA-QMTHXVAHSA-N	319.792	3.146	30	50	DGEA	
C=CCOc1ccc(CNC2(CO)CCCC2)c(OCC=C)c1	55359622	VDVXGWTXXMFUGZ-UHFFFAOYSA-N	317.429	3.211	30	50	DGEA	
C=CCc1cc(Cl)ccc1OCCCCN1CCNCC1	22456438	NIUXFNCYCDORSR-UHFFFAOYSA-N	308.853	3.133	30	50	DGEA	
COc1cc(Oc2cccc(C#N)n2)ccc1CN1CCCC1	67692067	MKBJYFBUHPDDKY-UHFFFAOYSA-N	309.369	3.350	30	50	DGEA	
N#Cc1ccc(C[C@@H](C#N)C(=O)N2CC3(CCC3)[C@H]2C2CC2)cc1	291946582	QEEXIVHTDQCHRC-ZWKOTPCHSA-N	319.408	3.032	30	50	DGEA	
CC(=O)Nc1ccc2nc(CN3CCC[C@@](C)(C#N)C3)ccc2c1	826679649	IFPVOQTZGMPWAN-IBGZPJMESA-N	322.412	3.319	30	50	DGEA	
N#Cc1cc(Cl)ccc1CN1CCO[C@H](c2nccs2)C1	187014857	NEQKDEHXERBSGF-AWEZNQCLSA-N	319.817	3.242	30	50	DGEA	
FC(F)(F)OC(F)(F)C(F)(F)I	4266881	AWVOEAIUILBLRE-UHFFFAOYSA-N	311.922	3.143	30	50	DGEA	in-vitro
CCOC(=O)/C(=C/Nc1ccc(Cl)c(Cl)c1)C(C)=O	100913361	MTJDWGKZPWMQPD-JXMROGBWSA-N	302.157	3.441	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@@]35C)[C@H]1CCC2=O	257346126	RPCXNBAEOGUYLZ-HENCASAXSA-N	304.430	3.090	30	50	DGEA	
N#Cc1cn(CCc2ccc(F)c(F)c2)c2ccccc2c1=O	193492608	NBZJYVCIBYTPLI-UHFFFAOYSA-N	310.303	3.394	30	50	DGEA	
Cc1ccc(Br)c(F)c1B1OC(C)(C)C(C)(C)O1	721266607	HFZNXSIOXOGBBA-UHFFFAOYSA-N	314.991	3.196	30	50	DGEA	
C[C@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)N1CCCC1	1775976334	QIXGBNBLMFNGQO-GFCCVEGCSA-N	314.364	3.249	30	50	DGEA	
N#Cc1cccc(CNC(=O)Nc2ccc(-n3cccn3)cc2)c1	125956809	DNJDJYLVPZZGFT-UHFFFAOYSA-N	317.352	3.066	30	50	DGEA	
N#C[C@@H]1CCCC[C@@H]1NC(=O)C1(c2ccc(F)cc2)CCC1	598079232	VUJFQIUGMLPGPI-BBRMVZONSA-N	300.377	3.446	30	50	DGEA	
C=C(C)c1nc(C#N)c(N2CCN(c3ccc(F)cc3)CC2)o1	1775975541	CFESLNLVWGNHOL-UHFFFAOYSA-N	312.348	3.045	30	50	DGEA	
CCCC[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@H](C(C)C)O1	1857727367	PKTLZCWABGZGJZ-IAGOWNOFSA-N	315.417	3.009	30	50	DGEA	
O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)N[C@H]1C=CCCC1	328626131	LJVCLKQHAKUGRJ-IXDOHACOSA-N	300.402	3.377	30	50	DGEA	
C=CCOC(=O)COc1cc2oc(=O)cc(CC)c2cc1Cl	2986282	WKQCNJFVJYDDNT-UHFFFAOYSA-N	322.744	3.117	30	50	DGEA	
C=C(C)COc1cccc(CN(C)Cc2noc(CC)n2)c1	55182437	MWLFHVWBNNLUTD-UHFFFAOYSA-N	301.390	3.219	30	50	DGEA	
N#Cc1ccc(N2CCN(Cc3cc4ccccc4o3)CC2)nc1	65529983	HPIBHPGPTAOBOJ-UHFFFAOYSA-N	318.380	3.022	30	50	DGEA	
O=C(O)c1cc(/C=C2\Oc3c(Cl)cccc3C2=O)ccc1O	299738321	VEQFPIKGTZIGQA-QPEQYQDCSA-N	316.696	3.360	30	50	DGEA	
Cc1cc2c(C)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2o1	4964719	SLRRUDVQDNZVBP-LZYBPNLTSA-N	311.301	3.194	30	50	DGEA	
N#CCCN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2	133705787	LSLKIAGPIWVSDQ-UHFFFAOYSA-N	309.413	3.406	30	50	DGEA	
N#CCC(=O)N[C@@H](Cc1cccc(Br)c1)CC1CC1	390833178	DCTHJLDPIZFBRC-CQSZACIVSA-N	321.218	3.190	30	50	DGEA	
Cc1cnn(CC/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)c1	328609708	FOQCYAOCBKXUSZ-SJLPKXTDSA-N	313.401	3.316	30	50	DGEA	
CC(C)=C[C@@H]1[C@H](/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)C1(C)C	328615612	AYRMMADJHJAQCJ-BARDWOONSA-N	317.433	3.445	30	50	DGEA	
CC1(C)OB(c2cnc(C3CC3)c(C(F)(F)F)c2)OC1(C)C	381913544	BALQIHJGEMEHNN-UHFFFAOYSA-N	313.128	3.277	30	50	DGEA	
C=CC[C@H](C)NC(=O)[C@@]1(CC)CCCN1C(=O)OC(C)(C)C	771668337	CCVZMUQLZJYDBW-SUMWQHHRSA-N	310.438	3.247	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C(c4ccccc4)=C[C@H]23)C1(C#N)C#N	104283029	LCBHZFLCUUWZEX-VSZNYVQBSA-N	308.344	3.199	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1F	343556723	LERCWBOIOYTUSL-FUHWJXTLSA-N	314.335	3.144	30	50	DGEA	
Cc1c(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)nn1C	2779631	NWZIJHLUDUKXEZ-UHFFFAOYSA-N	320.805	3.056	30	50	DGEA	
CCOc1cc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)ccc1O	71714462	YRKOMELOFCZMOP-UHFFFAOYSA-N	320.352	3.302	30	50	DGEA	
C#CC[C@@H](NC(=O)c1c(F)cc(C#N)cc1F)c1ccccc1	408513659	NYOIQFGOOMBHPD-MRXNPFEDSA-N	310.303	3.331	30	50	DGEA	
N#Cc1ccc(NCC2(O)CCSCC2)cc1C(F)(F)F	170022659	SEKUWXBPOQAVKY-UHFFFAOYSA-N	316.348	3.247	30	50	DGEA	
CCOc1ccccc1/C=N/NC(=S)NC1CCCCC1	19912742	IZMKWTISOXGNRZ-SFQUDFHCSA-N	305.447	3.216	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2CCOC3(CCCCC3)C2)N=N1	952882975	ZSIYTTCCCPFIJQ-HNNXBMFYSA-N	317.433	3.340	30	50	DGEA	
CC(C)n1ncc2c(C(=O)N3CCC[C@@H]3C#N)cc(C3CC3)nc21	1875370157	DKONJFWOCIDMRI-CYBMUJFWSA-N	323.400	3.018	30	50	DGEA	
COC(=O)c1c(C)oc2cc(Br)c(OCC#N)cc12	1799065	MRYUZZFYXMFWHY-UHFFFAOYSA-N	324.130	3.193	30	50	DGEA	
N#Cc1ccccc1CN1CC[C@@H](Cc2cccc(C(=O)O)c2)C1	72143643	BGLFDFWYVCEQQO-INIZCTEOSA-N	320.392	3.321	30	50	DGEA	
CN(C)c1ccc(/C=N\CC/N=C/c2ccc(N(C)C)cc2)cc1	97844341	AOXCQFSEIDWMSU-KBNZVFGVSA-N	322.456	3.357	30	50	DGEA	
N#Cc1cc2c(nc1SCc1nc(C3CC3)n[nH]1)CCCC2	179838751	FPLSBMPGIVIFIT-UHFFFAOYSA-N	311.414	3.120	30	50	DGEA	
N#Cc1ccc([C@H](O)CN2Cc3ccccc3C3(CC3)C2)cc1	186151232	VYBBNBGYGXUGBV-LJQANCHMSA-N	304.393	3.139	30	50	DGEA	
COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc2c(c1)OCO2	2171484	IMBRAHMFKWGXRW-LZYBPNLTSA-N	300.270	3.083	30	50	DGEA	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3	4278570	RZFWFLAJJRVMRQ-RQZCQDPDSA-N	313.382	3.120	30	50	DGEA	
COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccccc1F	4838420	PIKGTKAAMPKGRX-XDJHFCHBSA-N	315.300	3.178	30	50	DGEA	
C=CCN(Cc1ccccc1Cl)C(=O)CC[C@@H]1CCOC1=O	55167513	KHPZQOUTBFMLAQ-CYBMUJFWSA-N	321.804	3.198	30	50	DGEA	
N#C[C@H](NC(=O)Cc1ccc(Cl)s1)c1ccc(F)cc1	252494939	OIQXFQSIMLPAOV-LBPRGKRZSA-N	308.765	3.464	30	50	DGEA	
COC(=O)CCC(=O)[C@H](C#N)c1ccc(Cl)cc1Cl	1613786	YNUZXEVWFRODRT-SNVBAGLBSA-N	300.141	3.123	30	50	DGEA	
N#Cc1cc(Sc2ccccc2)c(N2CCOCC2)cc1C#N	1443905	HKUZILKOCHBFGB-UHFFFAOYSA-N	321.405	3.418	30	50	DGEA	
CC1(C)OB(c2cc(C(=O)C3CC3)ccc2Cl)OC1(C)C	170006433	SBLSOEXTADGYPI-UHFFFAOYSA-N	306.598	3.232	30	50	DGEA	
Cc1c(C(=O)NC2(c3cccc(C#N)c3)CC2)cnn1C(C)(C)C	269618341	PVUNFWSMQRCCFN-UHFFFAOYSA-N	322.412	3.237	30	50	DGEA	
CCNC(=O)Nc1ccc(C)c(NC(=O)C#Cc2ccccc2)c1	408514832	ZRASKWSVOJCOCW-UHFFFAOYSA-N	321.380	3.127	30	50	DGEA	
CC(C)(C)OC(=O)n1ncc2cc(C#C[Si](C)(C)C)cnc21	169794262	CEEFQZUQBYCYPE-UHFFFAOYSA-N	315.449	3.443	30	50	DGEA	in-vitro
C=CCCC[C@H](C)NC(=O)NC1CCN(c2nccs2)CC1	225583568	FJKPWOCQVPDFOP-ZDUSSCGKSA-N	322.478	3.156	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)[C@H](C)[C@H](C)O3)N=N1	2325891501	LHDJTMJAATYONN-OLZOCXBDSA-N	311.385	3.266	30	50	DGEA	
C=CCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	20295379	WXUOQHWUVDTDNT-UHFFFAOYSA-N	310.382	3.066	30	50	DGEA	aggregator
COc1cc2c(c(OC)c1)[C@H](c1ccccc1C#N)CC(=O)N2	65382471	HEUYWVQYCGEXNN-AWEZNQCLSA-N	308.337	3.050	30	50	DGEA	
CO/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(OC)c1	2931951	ZOSQPHUXTZNGFN-MHWRWJLKSA-N	302.286	3.376	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1	4746461	RIXYXHUGLYBJRG-NSFRZYPPSA-N	311.385	3.109	30	50	DGEA	
N#CCCN(Cc1ccccc1)C(=S)NCc1ccccc1	2315852	YHRSFAXBHAVBJO-UHFFFAOYSA-N	309.438	3.477	30	50	DGEA	
C=C(C)COc1cccc(C(=O)NCCCCN2CCCC2)c1	55225643	FSRLZSUMDYGINH-UHFFFAOYSA-N	316.445	3.247	30	50	DGEA	
C=CCn1cc(CN[C@H](Cn2ccnc2)c2ccccc2)c(C)n1	55183434	JLWLJQVJZXTMAB-LJQANCHMSA-N	321.428	3.105	30	50	DGEA	
CCOC(=O)[C@@H]1CCCN(CC/C(O)=N/c2cccc(C)c2)C1	82138145	NSJXBABFOYQLBM-OAHLLOKOSA-N	318.417	3.248	30	50	DGEA	
C[C@]1(C#N)CCCN(C(=O)N[C@H]2CCOC3(CCCCC3)C2)C1	612376802	CXLIDJPYFAFYSM-DOTOQJQBSA-N	319.449	3.204	30	50	DGEA	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@H]43)cc1	230115886	CZFWBMVFBGAHHM-NOYHWAJDSA-N	302.395	3.077	30	50	DGEA	
C=CCC(O)(CC=C)CNC(=O)[C@]1(c2cccs2)CC1(C)C	670470261	LJMACHOWFKTPNE-GOSISDBHSA-N	319.470	3.415	30	50	DGEA	
C=CC[C@@H](C)NC(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	170604309	GBNGLIADRHLZAO-GFCCVEGCSA-N	324.446	3.345	30	50	DGEA	
CCO[C@H](CNC(=O)NCc1cccc(C#N)c1)c1ccccc1	193389834	SCKQRVYEQVKIIN-GOSISDBHSA-N	323.396	3.135	30	50	DGEA	
COc1cccc(C(C)(C)C/N=C(/O)N[C@@H]2CCO[C@@H](C)C2)c1	330611941	WMJKGXRBZGROAC-DZGCQCFKSA-N	320.433	3.044	30	50	DGEA	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCCCC3)c2C#N)C1	157461	YDSZPPMFQBAXBJ-GFCCVEGCSA-N	317.458	3.169	30	50	DGEA	
CCN1CCN(/C(S)=N/c2cccc(C(F)(F)F)c2)CC1	8829857	AAJJLMKTUZDHEC-UHFFFAOYSA-N	317.380	3.260	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1OC	6646303	IADNGYLQKAGRJN-UXBLZVDNSA-N	314.337	3.314	30	50	DGEA	
C[C@@H](CC#N)NC(=O)Nc1ccc(OCc2cccnc2)cc1	159620319	XHIGCJIKSSSFGM-ZDUSSCGKSA-N	310.357	3.084	30	50	DGEA	
C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@H]1Cc2ccccc21	408512987	FEAGWMXJHNVABE-ICSRJNTNSA-N	304.393	3.358	30	50	DGEA	
Cc1ccccc1-c1cc[n+](CC(=O)c2ccc(F)cc2)cn1	5712075	SSYGKJGOKNJCBA-UHFFFAOYSA-N	307.348	3.367	30	50	DGEA	
C=C(C)COc1cccc(CN(CC)Cc2noc(C)n2)c1	55211686	XYRPSNJICGGIDT-UHFFFAOYSA-N	301.390	3.355	30	50	DGEA	
C=C(C)COc1c(CNC[C@@H]2CC(CC)=NO2)cccc1OC	55225130	PVUXLGHAZKEKDP-INIZCTEOSA-N	318.417	3.295	30	50	DGEA	
N#C[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1c1ccccc1	366558278	KRUNKSIEIKQZCB-CJNGLKHVSA-N	312.319	3.344	30	50	DGEA	
CC(C)OC(=O)C[C@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1	184325197	YIWJNYGJNCFJMZ-OAHLLOKOSA-N	320.433	3.041	30	50	DGEA	
COC(=O)CCC(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl	5669546	YNUZXEVWFRODRT-JTQLQIEISA-N	300.141	3.123	30	50	DGEA	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	1842530	LOUPRKONTZGTKE-FQZPYLGXSA-N	324.424	3.173	30	50	DGEA	in-vitro
C[C@H](N[C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1	330440777	PYMGMKPJOKZKDN-YOEHRIQHSA-N	313.445	3.246	30	50	DGEA	
CC#CC(=O)N[C@@H]1c2cc(Br)ccc2SC[C@@H]1C	241719822	QPWFHXWQMOIIOZ-XPTSAGLGSA-N	324.243	3.372	30	50	DGEA	
CSc1ccccc1-c1c(C#N)c(N)nc2c1[C@@H]1CC[C@H](C2)N1	75991402	FZKBRSKGLQXQCZ-MFKMUULPSA-N	322.437	3.274	30	50	DGEA	
Cc1cc(C#N)c(N(C)Cc2cc(-c3ccccn3)no2)nc1C	1529112577	NHVWFBMCPGDRTM-UHFFFAOYSA-N	319.368	3.257	30	50	DGEA	
CC(C)(C)OC(=O)c1ccc(CN2CCC(C=O)CC2)cc1	147154623	RYHXPJCANICSEF-UHFFFAOYSA-N	303.402	3.053	30	50	DGEA	in-vitro
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(C#N)cc1	1857670525	SEZDEZROQHCPCK-YQVWRLOYSA-N	312.413	3.254	30	50	DGEA	
C=CCC(CC=C)(CNC(=O)CCC(=O)O)c1ccccc1	2861373	CIGSFXVDZZEHAA-UHFFFAOYSA-N	301.386	3.058	30	50	DGEA	
CCc1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)N(C)C)o1	238881932	BNKKHFIZSLHEBF-CQSZACIVSA-N	320.343	3.102	30	50	DGEA	
C#Cc1cccc(N(C)C(=O)c2cccnc2C(F)(F)F)c1	188762850	HMPIJBYDHFSJCH-UHFFFAOYSA-N	304.271	3.358	30	50	DGEA	
CNCCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	5996324	PTJADDMMFYXMMG-LJQANCHMSA-N	310.372	3.471	30	50	DGEA	endogenous,world
CC(O)=Nc1ccn([C@H]2CCN(C(=O)CC3=CCCCC3)C2)n1	328609520	DRFVUDPUFMPDNP-HNNXBMFYSA-N	316.405	3.155	30	50	DGEA	
N#Cc1cccc(NC(=O)c2ccc(CN3CCCCC3)o2)c1	929215038	KTRDUEFTPUSYFQ-UHFFFAOYSA-N	309.369	3.389	30	50	DGEA	
CC[C@@H](CC#N)NC(=O)[C@H](C)CC(=O)c1ccc(Cl)cc1	183899638	OSSNLJYNTHGXFN-RISCZKNCSA-N	306.793	3.357	30	50	DGEA	
C=CCn1c(C)nnc1SC[C@H](OC)c1ccc(F)cc1	629095907	YCQCHDPINOSWLW-AWEZNQCLSA-N	307.394	3.391	30	50	DGEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc2cccnc12	828327434	SJSSBLHGZZCDDX-SDNWHVSQSA-N	316.316	3.333	30	50	DGEA	
Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	288178	MVWYMFHXBYGLRK-MHWRWJLKSA-N	314.370	3.224	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2cc(OC)cc(OC)c2)SC1=S	1001111	GZUHGMCAIDPTBA-MDWZMJQESA-N	321.423	3.091	30	50	DGEA	
CCc1ccc(S(=O)(=O)N/N=C\c2ccc(CC)s2)cc1	17056196	OUPBCBFVONDLNU-WJDWOHSUSA-N	322.455	3.185	30	50	DGEA	
Cc1cc[n+](CC(=O)c2ccccc2[N+](=O)[O-])c2ccccc12	2544944	DUGZZCHQUJCKEU-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
CCC[C@@H](C)c1nnc(NC(=O)C2=CC(=O)CC(C)(C)O2)s1	55060591	CGWWXIRYTRBGCY-SECBINFHSA-N	323.418	3.032	30	50	DGEA	
C[C@@H](c1cccc(-c2cnc3c(C#N)cnn3c2)c1)N1CCCC1	426489896	JMXAHVARGBBJTQ-AWEZNQCLSA-N	317.396	3.425	30	50	DGEA	
CC1(C)OB(c2cc3c(Br)cccc3[nH]2)OC1(C)C	169935424	LAQMOXKWQOAHNA-UHFFFAOYSA-N	322.011	3.230	30	50	DGEA	in-vitro
O=C1Nc2ccc(F)cc2/C1=N\Nc1cccc2cccnc12	5008872	YWCWDPDLMRFUPY-UHFFFAOYSA-N	306.300	3.142	30	50	DGEA	
C=CCC(=O)N1CCC[C@@H](C(=O)c2cc(C)c(OC)c(C)c2)C1	15062118	FQAKESMMDMMCMU-OAHLLOKOSA-N	315.413	3.309	30	50	DGEA	
Cc1ccc(C#N)cc1OC[C@@H](O)CN(C)[C@@H](C)c1ccccc1	1875378761	DMKHJXUKKVNYOB-LPHOPBHVSA-N	324.424	3.299	30	50	DGEA	
C#Cc1ccc(CN(CCO)Cc2cccc(OCC)c2)cc1	55197526	OKLWFZQFXVUKLH-UHFFFAOYSA-N	309.409	3.061	30	50	DGEA	
C=CCn1cc(CN2CCN(Cc3cccc(C)c3)CC2)c(C)n1	55387415	ATNPUYMENKNNCQ-UHFFFAOYSA-N	324.472	3.004	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2ccsc2)cn1	328635160	UPIOJFAWZUNTGB-UONOGXRCSA-N	305.403	3.189	30	50	DGEA	
CC1(C)OB(CCNC(=O)OCc2ccccc2)OC1(C)C	230829719	ZUSPEKHIVXYOJH-UHFFFAOYSA-N	305.183	3.005	30	50	DGEA	
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1	252678020	CJOFXWAVKWHTFT-UHFFFAOYSA-N	318.339	3.202	30	50	DGEA	fda
Cc1cccc(NC[C@H]2CCN(Cc3cccc(C#N)c3)C2)n1	237749051	ISORVXAKJQYEBL-GOSISDBHSA-N	306.413	3.196	30	50	DGEA	
CCc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1	1477305	QXWZCQZDDSUQKA-LTGZKZEYSA-N	323.440	3.414	30	50	DGEA	
COc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1	4070539	UMZBYPJNUUPJQM-GORDUTHDSA-N	312.321	3.068	30	50	DGEA	
N#Cc1cnc(-c2cccc(OCc3ccccc3)c2)nc1N	67650494	PWAPJZWMBDZDLB-UHFFFAOYSA-N	302.337	3.176	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1ccc(=O)c2ccccc21	71775524	LIHWUKYSTUZARY-HZPDHXFCSA-N	322.408	3.123	30	50	DGEA	
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2ccccc2C#N)C1	91452424	GPNDLOWLNHFBTQ-LJQANCHMSA-N	312.413	3.129	30	50	DGEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)C2	100261509	OCHBBYWDBVERID-IFXJQAMLSA-N	313.397	3.414	30	50	DGEA	
CCNc1ccc(C(=O)OCC)cc1NC(=O)CC(C)(C)C#N	253405024	GRLRPWUMUICWPO-UHFFFAOYSA-N	317.389	3.173	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@@H](O)C[C@@H]1c1cccc(F)c1	343240028	VMGMCKHWYHXKBK-DOTOQJQBSA-N	300.308	3.149	30	50	DGEA	
C=CC[C@@]1(C(=O)O)Nc2ccccc2N1C(=O)OC(C)(C)C	65337390	CRQAWJMUMHLQEO-MRXNPFEDSA-N	304.346	3.211	30	50	DGEA	in-vitro
COc1cc([C@H](C#N)N2CCO[C@@H](c3ccccc3)C2)ccc1O	170594276	NWRMCWHNEUXWDZ-QFBILLFUSA-N	324.380	3.039	30	50	DGEA	
N#Cc1cccc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)c1	275681138	WJAJHCWISBCMPQ-GOSISDBHSA-N	306.413	3.497	30	50	DGEA	
C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(O)cc1	19593984	BLGMJKWEWOVJDV-HEHNFIMWSA-N	323.440	3.242	30	50	DGEA	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(F)cc2)CCOC(C)(C)C1	360050	AKKZDKYRMLSGJP-MAUKXSAKSA-N	319.376	3.355	30	50	DGEA	
C=CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	2969535	YNHBQNLIMJGGPQ-UHFFFAOYSA-N	308.359	3.041	30	50	DGEA	
CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1	3354163	OYUIFQXAGLWNNS-UHFFFAOYSA-N	314.364	3.085	30	50	DGEA	
O/C(=N/CCCc1nc[nH]n1)c1cccc2c3c([nH]c12)CCCC3	328592279	FHQVEZHZHQZIGV-UHFFFAOYSA-N	323.400	3.102	30	50	DGEA	
COc1cc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)ccc1C#N	282399310	ROJCXSIOGJMPPB-RCCFBDPRSA-N	314.429	3.082	30	50	DGEA	
CCOc1ccc(/N=C(/NN)c2ccc3ccccc3n2)cc1	12730552	TZXJVHLCAYDZJW-UHFFFAOYSA-N	306.369	3.175	30	50	DGEA	
CC[C@H](CC#N)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C	496080865	JOCWBQVTOLZYNH-RRFJBIMHSA-N	309.454	3.304	30	50	DGEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=CC[C@H]23)cc1	17054722	RUJXQYGKFDZVAC-DRDQUXLZSA-N	318.442	3.214	30	50	DGEA	
CC[C@H](COC)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1	426438652	LRXMVFVWHKAYSD-GOSISDBHSA-N	308.381	3.380	30	50	DGEA	
N#Cc1cnn(-c2ccccc2)c1C1=CCC2(CC1)OCCO2	1875278969	SGUUPXUNYVBITM-UHFFFAOYSA-N	307.353	3.054	30	50	DGEA	
C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1	135352	JKEXTTVYBWHLQL-UHFFFAOYSA-N	323.805	3.351	30	50	DGEA	
C=CCOC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	2918091	SSJBXNWGDLZSNS-QGZVFWFLSA-N	309.365	3.277	30	50	DGEA	
C=CCn1cc(CN2CCC[C@@H]2c2c(C)noc2C)c(C)n1	55242414	AELBTAPUUFHNNP-MRXNPFEDSA-N	300.406	3.319	30	50	DGEA	
CC[C@@H](CO)N(Cc1ccc(F)cc1)Cc1cccc(C#N)c1	63881593	RBANPEKPMNGOSF-IBGZPJMESA-N	312.388	3.470	30	50	DGEA	
Cc1nc2cc(/C(O)=N/[C@@H]3CCC[C@@H]4OCC[C@@H]43)ccc2o1	329922492	TZJVZGFUNCDIHR-NFAWXSAZSA-N	300.358	3.398	30	50	DGEA	
Cc1n[nH]c(C)c1[C@H]1CCCN1CCCC1(C#N)CCOCC1	374071150	XRYFQEQNOUBNRI-MRXNPFEDSA-N	316.449	3.264	30	50	DGEA	
CCn1cc(CN2CCC[C@H](CN3CCCCC3)C2)cc1C#N	77319373	WGPPIEWRYYYXPE-QGZVFWFLSA-N	314.477	3.078	30	50	DGEA	
Cn1ccnc1SCc1cc(C#N)ccc1Br	191622012	XBSVBBRCGWPMTD-UHFFFAOYSA-N	308.204	3.347	30	50	DGEA	
COc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1	5911417	PYAXUTSQMUAQFR-OQLLNIDSSA-N	316.411	3.186	30	50	DGEA	
CC#CC(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1	1875363008	ILUHXJGQHSXXGB-OAHLLOKOSA-N	320.392	3.482	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)[C@H]2CCCc3cccnc32)N=N1	2325892466	OIDGYFKZHXOAJU-HNNXBMFYSA-N	310.401	3.273	30	50	DGEA	
N#CCCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1	4755047	SSQNEIOTRRUQAN-UHFFFAOYSA-N	309.325	3.151	30	50	DGEA	
O=C(/C=C/N1CCc2ccccc2C1)C(F)(F)C(F)(F)F	5903875	MBMNXDDSCMRIDC-SOFGYWHQSA-N	305.246	3.325	30	50	DGEA	
N#Cc1nc(-c2ccccc2F)oc1NCCN1CCCCC1	334162087	JFJNZEVOTNHKJL-UHFFFAOYSA-N	314.364	3.250	30	50	DGEA	
COc1cccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)c1	5969432	YETPSOPXOYIQHD-CXUHLZMHSA-N	314.370	3.026	30	50	DGEA	
O=C(NCc1cccnc1)c1ccc(C#Cc2ccccc2)cc1	209768	MOHUNFKQTRGJCS-UHFFFAOYSA-N	312.372	3.411	30	50	DGEA	
COc1ccc(-c2ccc(C#N)c(SCC#N)n2)cc1OC	2863339	DZQXTKLMGIZPJP-UHFFFAOYSA-N	311.366	3.253	30	50	DGEA	
COc1ccc(C(=O)C[n+]2ccc(C)c3ccccc32)cc1OC	6271552	GBHKXPJVHYLUCO-UHFFFAOYSA-N	322.384	3.336	30	50	DGEA	
C=CCc1ccccc1OCCN1CCC(C(=O)OCC)CC1	6729035	VQBXIWFXZNFZIN-UHFFFAOYSA-N	317.429	3.069	30	50	DGEA	
Clc1ccc(COc2ccccc2/C=N/n2cnnc2)cc1	450766	ZGHMIONFOBSART-AWQFTUOYSA-N	312.760	3.393	30	50	DGEA	
Cc1cc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)ccc1F	328632705	SADJNVORDDOQKK-CZUORRHYSA-N	317.364	3.102	30	50	DGEA	
N/C(=N\OC(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1	13153826	LTUAUDCBGMGZBV-UHFFFAOYSA-N	319.361	3.119	30	50	DGEA	
NC(=O)c1ccccc1/N=C/c1ccc(Br)s1	125313	OZEADOPONHLEDS-VIZOYTHASA-N	309.188	3.360	30	50	DGEA	
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1	465570	WDIOQIJHJMDDRX-MRXNPFEDSA-N	308.406	3.206	30	50	DGEA	
Cc1noc([C@@H](/N=C(/O)Cc2cccs2)C2CCOCC2)n1	328614719	WSXYMPWRNWWNDN-AWEZNQCLSA-N	321.402	3.106	30	50	DGEA	
C=C(C)CNC(=O)Nc1cc(N2CCCC2=O)ccc1Cl	156416205	CPHGMBGQDTZAAX-UHFFFAOYSA-N	307.781	3.164	30	50	DGEA	
Cc1cc(C#N)nc(N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)n1	286235466	UKNSEMCEAINZPS-LBPRGKRZSA-N	321.384	3.178	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	257358129	RVZJHRJUGAOKET-PAFKCELMSA-N	320.473	3.272	30	50	DGEA	
COc1cccc([C@@H]2CN(c3c(C#N)cccc3C#N)CCO2)c1	302911329	ZOSHYUXPSYSBMM-SFHVURJKSA-N	319.364	3.016	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cc(F)ccc1F	4100877	HYPZMDYXVOEUSD-NSHDSACASA-N	305.324	3.212	30	50	DGEA	
N#CCc1ccc(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)cc1	247702097	AOUINLGHNFSYKA-SJORKVTESA-N	311.429	3.203	30	50	DGEA	
COc1cccc([C@@H]2C[C@@H](C(F)F)n3ncc(C#N)c3N2)c1	2783867	QMRHCXFYPVQNTB-STQMWFEESA-N	304.300	3.126	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1	252628745	SWUJZPBOVFEUQT-ITHTXLDVSA-N	324.424	3.173	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCCC3)c(F)c2)OC1(C)C	170002881	WXUCVCPBEXXWQA-UHFFFAOYSA-N	319.229	3.111	30	50	DGEA	
Cn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1	205858322	RUNFBGVZTQWRDW-UHFFFAOYSA-N	318.613	3.040	30	50	DGEA	
CCOc1ccc(CNC(=O)C2(C#N)CCCCC2)cc1F	264291688	HTXQEOAQSCZQCL-UHFFFAOYSA-N	304.365	3.315	30	50	DGEA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCc2cc(C#N)ccc21	332057664	OPZVYCKRPQUWGZ-UHFFFAOYSA-N	322.412	3.182	30	50	DGEA	
COc1cc([C@@H](C#N)N2CCO[C@@H](c3ccccc3)C2)ccc1O	170594275	NWRMCWHNEUXWDZ-VQIMIIECSA-N	324.380	3.039	30	50	DGEA	
NC1=N/C(=N\c2ccc(N3CCCCC3)cc2)c2ccccc21	5687954	NKNLYXNEAGUSFZ-UHFFFAOYSA-N	304.397	3.474	30	50	DGEA	
O/C(=N/[C@@H]1CC12CCCCC2)N1CC[C@H](Oc2ccccn2)C1	329117147	NRTFJOYEMITLNR-LSDHHAIUSA-N	315.417	3.172	30	50	DGEA	
N#Cc1ccc(C(=O)Nc2cccnc2OCc2ccccc2)o1	814322575	MYZKMRALXKACGZ-UHFFFAOYSA-N	319.320	3.378	30	50	DGEA	
C=C(C)COc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1	4045412	XJFSMFFDJCUAEY-UHFFFAOYSA-N	302.326	3.074	30	50	DGEA	biogenic
COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccco2)C1=O	4811314	XKSZXIXQQVPLER-RVDMUPIBSA-N	309.321	3.157	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1ccco1	328609886	GAZKRTWNTCDXCO-HICWGWBUSA-N	317.389	3.425	30	50	DGEA	
N#Cc1ccc(CN[C@H]2CC[C@H](Nc3ccccn3)CC2)cc1	1875338881	PCGLPDLKXNXKJW-IYARVYRRSA-N	306.413	3.466	30	50	DGEA	
COc1ccc([C@H]2CCCN2c2cc(C#N)nc(C)n2)c(OC)c1	881775355	RZENDOJARXSNFS-MRXNPFEDSA-N	324.384	3.015	30	50	DGEA	
C[C@@H](C(=O)N[C@H]1C[C@H](c2ccc(C#N)cc2)C1)c1cccnc1	2325784131	BWJUELFEHDPBNJ-FSPWUOQZSA-N	305.381	3.119	30	50	DGEA	
CCN(C(=O)Cc1cc(C#N)ccn1)[C@@H](C)Cc1ccsc1	2325797253	LUDRFXOMYSPBMT-ZDUSSCGKSA-N	313.426	3.037	30	50	DGEA	
O=C1C(Br)=C(Br)C(=O)c2ccccc21	265648	PSMABVOYZJWFBV-UHFFFAOYSA-N	315.948	3.067	30	50	DGEA	
C=CCc1ccccc1OC[C@H](O)CN1[C@@H](C)CCC[C@H]1C	1470046	WKGNRPVVXGGWCM-SOLBZPMBSA-N	303.446	3.418	30	50	DGEA	
C=CCCC(=O)N1CCC[C@H](c2nccn2CC2CCC2)C1	95390086	ONWULNNNEKZZNX-INIZCTEOSA-N	301.434	3.355	30	50	DGEA	
C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	25575266	OEVKSNVFELKPAG-LTGZKZEYSA-N	311.404	3.368	30	50	DGEA	
Cc1nc2ccccc2nc(C)c1=NOCc1ccc(C#N)cc1	33650	GZGATYKWHVEAHB-UHFFFAOYSA-N	316.364	3.151	30	50	DGEA	
CCCC(=O)Nc1cccc(NC(=O)N2CCC[C@@H](C#N)C2)c1	299761770	AFROVURICLGBAH-ZDUSSCGKSA-N	314.389	3.193	30	50	DGEA	
CCCCCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O	2873815	KSNWUGVSVGNGIB-UHFFFAOYSA-N	312.435	3.158	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/Cc2ccccc2)c([N+](=O)[O-])c1	4799839	QYBYRPHXHXLZGL-OQLLNIDSSA-N	300.274	3.143	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	339788284	MZGJZJRMETXUSH-SUMWQHHRSA-N	300.308	3.149	30	50	DGEA	
N#CC1(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)CCCC1	299744768	PTYBNIFMCFVHHX-HOCLYGCPSA-N	316.376	3.103	30	50	DGEA	
N#Cc1cc(F)ccc1N1CC[C@H](n2cnc3c2CCCC3)C1	299747500	DFUFOEXTGHINIQ-HNNXBMFYSA-N	310.376	3.224	30	50	DGEA	
N#CCc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCO3)nc1	170087374	LZLRODOQHVGPSI-HNNXBMFYSA-N	307.353	3.218	30	50	DGEA	
CCNC(=S)N/N=C/c1cccc(OCc2ccccc2)c1	2390790	AILLLNAGIOUBEC-XDHOZWIPSA-N	313.426	3.084	30	50	DGEA	
C[C@@H]1CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C[C@@H](C)O1	1050025	YEQYKUNCTUFKAC-GHMZBOCLSA-N	317.776	3.480	30	50	DGEA	
C=CCn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21	2721292	SEQVFLZSGJFBTM-UHFFFAOYSA-N	309.344	3.291	30	50	DGEA	
C#CCC1(OC(=O)c2ccc(NC(=O)NC(C)C)cc2)CCC1	225691637	XVIAHZRFVHXHET-UHFFFAOYSA-N	314.385	3.319	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@H](O)C[C@H]1c1cccc(F)c1	343240036	VMGMCKHWYHXKBK-WBVHZDCISA-N	300.308	3.149	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cscc2C)cn1	328635148	UOVJGGCADYLAEU-LSDHHAIUSA-N	319.430	3.498	30	50	DGEA	
Cc1nc(N)sc1-c1cc([C@H]2CC=CCC2)c(C#N)c(N)n1	71551819	FAQDQQIFRRSPGL-JTQLQIEISA-N	311.414	3.373	30	50	DGEA	
N#C[C@H]1CCC[C@@H](N[C@@H]2CCO[C@H]2c2ccc(F)c(F)c2)C1	193070631	IXJQOESQKFWJHQ-AADNMHCOSA-N	306.356	3.467	30	50	DGEA	
CC(C)[C@H]1CCCN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1	225432709	OBLRNUNVODUUJA-SJORKVTESA-N	319.493	3.476	30	50	DGEA	
Cc1ccc(CN2CCN(N=Cc3ccccc3)CC2)c(C)c1	244773767	PGAHVLXOZSYDAQ-UHFFFAOYSA-N	307.441	3.455	30	50	DGEA	
N#CC1(NC(=O)CCCCc2ccc(Cl)cc2)CCOCC1	195534825	UPCSGSKMXQJQBG-UHFFFAOYSA-N	320.820	3.242	30	50	DGEA	
Cc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c(C)c1	18172988	HALGWFBMXAPHOK-UHFFFAOYSA-N	302.761	3.434	30	50	DGEA	
N#CC1(c2nc(-c3cccc([C@@H](O)CF)c3)no2)CCCC1	1875276502	TZTVMRJBFBFICZ-ZDUSSCGKSA-N	301.321	3.075	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@@H]3CC[C@@]21C	110345039	QHTAUDUBRNENFJ-KXOXPVICSA-N	310.393	3.253	30	50	DGEA	
CC(C)c1ccc(C#N)c(N[C@@H]2CCOC[C@H]2OCC2CC2)n1	223241981	XVJRGNFWVBFVRW-IAGOWNOFSA-N	315.417	3.073	30	50	DGEA	
Cc1ccc2ncccc2c1-c1nc(C)c(C(=O)O)cc1C#N	534642763	HWWGIFZVBMDTHT-UHFFFAOYSA-N	303.321	3.484	30	50	DGEA	
CC1(C)OB(c2ccc(-c3cccc(C(=O)O)c3)cc2)OC1(C)C	170010743	UPOQGPGGAUMBAT-UHFFFAOYSA-N	324.185	3.351	30	50	DGEA	
C=CCc1cc(Cl)ccc1OCCCN1CCN(CC)CC1	20390150	ICSSTEDNZXNWPN-UHFFFAOYSA-N	322.880	3.475	30	50	DGEA	
Cc1cncc(N=C(O)[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)c1	328609034	CBKXYQQLPREVHH-HOCLYGCPSA-N	314.389	3.106	30	50	DGEA	
COc1ccc(CN(C)C(=O)c2c(F)cc(C#N)cc2F)cc1	150947583	QXQIJDUECQREBM-UHFFFAOYSA-N	316.307	3.117	30	50	DGEA	
CC#CC(=O)N1CCC[C@H]1c1c(C)nn(CC(C)C)c1Cl	283197487	MKBPZGLNVHSKLW-ZDUSSCGKSA-N	307.825	3.188	30	50	DGEA	
CCCC[C@@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	239433330	XNJVUROAEYBHLY-WRFANHODSA-N	312.373	3.013	30	50	DGEA	
C=CCNCC[C@H]1CCC(=O)N1Cc1cccc2ccccc12	299771441	XDXMVCVAKRLRNK-GOSISDBHSA-N	308.425	3.497	30	50	DGEA	
C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1O	19791111	DWVGGOGBUBWLIH-HEHNFIMWSA-N	323.440	3.242	30	50	DGEA	
N#Cc1ccc(Cn2cc(C(F)(F)F)ccc2=O)c(Cl)c1	162951833	TVCIVCUDEWDJJN-UHFFFAOYSA-N	312.678	3.440	30	50	DGEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)cc1	444259	HCZLIWIDIICWKB-KRWDZBQOSA-N	323.348	3.184	30	50	DGEA	
O=C1C[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	4850601	RKCJLWRNKCTRTJ-SNVBAGLBSA-N	320.186	3.060	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)nc1NCC12CCCN1CCC2	280654060	AMEVUOYMYPWQIE-UHFFFAOYSA-N	310.323	3.012	30	50	DGEA	
N#Cc1ccc(C2CCN(CCCN3CCCCC3)CC2)nc1	600841185	NXSNRLSGEXHMLG-UHFFFAOYSA-N	312.461	3.009	30	50	DGEA	
COc1ccc(F)cc1-c1cc(-c2ccc[nH]2)nc(N)c1C#N	71762130	CXYWNYHKSVFZMB-UHFFFAOYSA-N	308.316	3.345	30	50	DGEA	
CC1(C)OB(c2ccc(OC(F)F)c(Cl)c2)OC1(C)C	202768913	NTXWZOKQTJYMLA-UHFFFAOYSA-N	304.529	3.241	30	50	DGEA	
Cc1ccc(NC(=O)N(C)CCC[C@@H]2CCCO2)cc1C#N	299786233	MWHRIOXWVATGIR-MRXNPFEDSA-N	301.390	3.290	30	50	DGEA	
C/[N+]([O-])=C/c1ccc(O)c(Cc2c(F)cccc2Cl)c1O	1402764	LAXMFHARBLVSKY-LSCVHKIXSA-N	309.724	3.040	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C	253498853	ACNBXXRHGDEKMY-MIDILNBFSA-N	312.453	3.450	30	50	DGEA	biogenic
COc1ccc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1	4252626	IMKDKCPLUHCOBP-QPJJXVBHSA-N	314.337	3.314	30	50	DGEA	
C=CCNC(=O)[C@H](C)n1nc(C(F)(F)F)c(Cl)c1C1CC1	2781219	NNIPNQPQFDVNRK-ZETCQYMHSA-N	321.730	3.296	30	50	DGEA	
O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1cccs1	100766163	TVIVJHZHPKNDAQ-MHWRWJLKSA-N	317.391	3.415	30	50	DGEA	in-vitro
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@@H](C[C@@H]2C)C3(C)C)cc1	102319399	QLVLAGMRQQWZCD-IXYLPQHGSA-N	320.458	3.331	30	50	DGEA	
CCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1N	170003806	XLIJZGSFVQFGEJ-UHFFFAOYSA-N	311.618	3.010	30	50	DGEA	
CC(C)(C)CC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	405064256	SJMWEGGUILWRFM-UHFFFAOYSA-N	317.238	3.361	30	50	DGEA	
C=CCOc1ccccc1[C@H](CC(=O)OC(C)(C)C)C(=O)OC	222375112	KFTZWULDFRCRSF-AWEZNQCLSA-N	320.385	3.240	30	50	DGEA	
CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2ccccc2C#N)C1	91452425	GPNDLOWLNHFBTQ-IBGZPJMESA-N	312.413	3.129	30	50	DGEA	
N#Cc1ccc(OC(F)(F)F)cc1I	263624669	SMOXTPAHGVFUKH-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
C#CCOc1ccc(CNc2ccc(C(=O)N(C)C)cc2)cc1	170615591	LLLQFUXCHKHNRB-UHFFFAOYSA-N	308.381	3.013	30	50	DGEA	
CCOc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1	3091535	IBSUMVVUQYSNEN-LICLKQGHSA-N	316.313	3.458	30	50	DGEA	
N#Cc1cc2c(nc1O)CCN(Cc1c(F)cccc1Cl)C2	1875269931	SFVVJGGDBRMAIX-UHFFFAOYSA-N	317.751	3.010	30	50	DGEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@H]1CCCO1	101544	CTAHOIKHXVKLQS-GFCCVEGCSA-N	303.749	3.458	30	50	DGEA	
CCCCCCCCCCCC(=O)C[C@@H](O)S(=O)(=O)O	100019156	JXCIHLUSRQSSRY-AWEZNQCLSA-N	308.440	3.073	30	50	DGEA	biogenic,in-vitro
N#Cc1cc(NC(=O)c2ccncc2)ccc1OC(F)(F)F	337796138	WCZLPVKILLAWJT-UHFFFAOYSA-N	307.231	3.104	30	50	DGEA	
CC(C)c1nnc(CO/N=C(\N)C23CC4CC(CC(C4)C2)C3)o1	131775536	OFRUIRMOHLRSJB-UHFFFAOYSA-N	318.421	3.198	30	50	DGEA	
N#Cc1ccccc1COc1ccc(CO)cc1Br	2838070	XZMVPVCRVCGMAX-UHFFFAOYSA-N	318.170	3.392	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCC3)c(Cl)c2)OC1(C)C	169936675	HDTOISQUJFQIDK-UHFFFAOYSA-N	321.657	3.235	30	50	DGEA	
C#CCCC1(CCC(=O)N(C2CC2)[C@@H](C)c2ccccn2)N=N1	2325892403	MAKJQWNOAOZJAH-AWEZNQCLSA-N	310.401	3.489	30	50	DGEA	
N#Cc1cccc(CN2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)c1	72427281	JZISZVQQHVAQKA-GOSISDBHSA-N	320.392	3.321	30	50	DGEA	
CCCc1nc(Cn2cc(-c3cccc(C#N)c3)nn2)cs1	91636760	BSXNFZWODZQKOA-UHFFFAOYSA-N	309.398	3.274	30	50	DGEA	
N#Cc1csc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c1	299738491	BKWTVPKCFOKHCO-AWEZNQCLSA-N	312.442	3.142	30	50	DGEA	
C#CCOc1cccc([C@H](C)N[C@@H]2CCCc3c2cnn3C)c1	1616022908	JWDGUHVHRFLMKJ-KBXCAEBGSA-N	309.413	3.160	30	50	DGEA	
COc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	5720476	BGMHOGVMFCXXOG-UHFFFAOYSA-N	300.745	3.401	30	50	DGEA	
Cc1ccnc(N2CCC(Oc3cccc(C#N)c3)CC2)c1C#N	241846637	SMKCZOBGHQCBRM-UHFFFAOYSA-N	318.380	3.181	30	50	DGEA	
N#Cc1cnc(N2CCC([C@@H]3CCCOC3)CC2)c(Cl)c1	378603155	CMJTULOGNLVWMP-CQSZACIVSA-N	305.809	3.250	30	50	DGEA	
CN(C)C[C@H]1CCc2ccccc2N1C(=O)c1cccc(C#N)c1	328596646	KRVNUPOTQLWHPF-GOSISDBHSA-N	319.408	3.081	30	50	DGEA	
C[C@H](Sc1cc(C#N)ccn1)C(=O)N[C@H]1CCCC[C@@H]1C	195608319	NXWZGRRCFRHZQN-OBJOEFQTSA-N	303.431	3.129	30	50	DGEA	
N#Cc1cccc([C@@H]2CN(Cc3cnccc3Cl)CCO2)c1	1615605366	KNJVDEFGXPIXFY-KRWDZBQOSA-N	313.788	3.180	30	50	DGEA	
COc1ccc(OC)c(/C=N/OC(=O)Nc2ccccc2)c1	289214	MFBONHUOPNTEBG-GZTJUZNOSA-N	300.314	3.286	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)c4cc(O)ccc4[C@@H]3CC[C@@]21C	110344484	XFBUZQAUNLRYCT-GJRGARDJSA-N	312.409	3.104	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CC[C@]2(O)CCCC[C@@H]2C1	328587602	CUXXXFDIJNNMCW-GDBMZVCRSA-N	308.447	3.098	30	50	DGEA	
N#Cc1cc(CN2C[C@@H]3[C@@H](CCC[C@@]3(O)c3ccccc3)C2)c[nH]1	2356165020	PELRODDJLDROAG-PWIZWCRZSA-N	321.424	3.006	30	50	DGEA	
CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	3187681	GTHRJFWXXPMTDC-UHFFFAOYSA-N	317.458	3.169	30	50	DGEA	
Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)cc(O)n1	170593194	RQMRZLXMJWTCTE-LLVKDONJSA-N	309.350	3.195	30	50	DGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@H](C(=O)c3ccccn3)C2)n1	1506406297	GOSNDTXXWMRZEJ-HNNXBMFYSA-N	320.396	3.064	30	50	DGEA	
FC(F)(F)O[C@@](F)(I)C(F)(F)F	4348180	AKRCGMWXORUMMA-REOHCLBHSA-N	311.922	3.143	30	50	DGEA	
CC1(C)OB(c2cc(Cl)cc(C(F)(F)F)c2N)OC1(C)C	170003143	YUKPGABOOMMCFW-UHFFFAOYSA-N	321.535	3.240	30	50	DGEA	
C=CC[C@]1(CO)CCCN(Cc2nc3ccccc3n2CC)C1	91593486	RNJNMOUIFSQQSL-IBGZPJMESA-N	313.445	3.207	30	50	DGEA	
Cc1ccc(C=Nn2c(S)nnc2-c2ccccc2)s1	252429491	VDISWKWPFNKYQH-UHFFFAOYSA-N	300.412	3.486	30	50	DGEA	
Sc1nnc(COc2ccccc2)n1/N=C/c1cccs1	1251275	RCHYOAJESHBWED-OQLLNIDSSA-N	316.411	3.090	30	50	DGEA	
Cc1cccc(/C(N)=N/OC(=O)Cc2ccc(Cl)cc2)c1	5073128	MDCBSYFDRUQMRK-UHFFFAOYSA-N	302.761	3.055	30	50	DGEA	
N/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccn1	4682058	ZZJXMKXSFPTHHZ-UHFFFAOYSA-N	317.348	3.226	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1nc(-c2ccccc2F)co1	898819758	GNYNVSHDGBILCD-WFASDCNBSA-N	316.332	3.400	30	50	DGEA	
COc1cc(F)ccc1NCc1nnc(-c2ccc(C#N)cc2)o1	133110022	VWMQTVYYESVCOA-UHFFFAOYSA-N	324.315	3.368	30	50	DGEA	
CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1	4488852	LNFICSXYVPLQPE-CQSZACIVSA-N	313.397	3.332	30	50	DGEA	
C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Oc1ccccc1F	4984771	WYXXJUDHPBIOBG-OLZOCXBDSA-N	304.317	3.043	30	50	DGEA	
CCN(CC)c1ccc(/C=N/[C@H]2CN(C(C)C)C[C@H]2C)c(O)c1	246293225	UTJCCVZLJRITEY-ZKWKGFFBSA-N	317.477	3.386	30	50	DGEA	
C=CCn1cc(CN(CCOC)Cc2ccc(C)cc2)c(C)n1	55037133	WMCZORLMWNGAJT-UHFFFAOYSA-N	313.445	3.335	30	50	DGEA	
CC[C@H](CO)N(Cc1ccc(F)cc1)Cc1cccc(C#N)c1	63881595	RBANPEKPMNGOSF-LJQANCHMSA-N	312.388	3.470	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(CCc3ccccc3F)C2)n1	328617273	CPRNITDGFNUCSH-HNNXBMFYSA-N	316.380	3.120	30	50	DGEA	
CN1CCCC[C@H]1CCC(O)=Nc1n[nH]c(C2CC2)c1C#N	329284591	GDUZXVPLDLFOSI-LBPRGKRZSA-N	301.394	3.011	30	50	DGEA	
CC#CC(=O)NCc1cccnc1Oc1ccccc1OCCC	283115069	HNJFDOLLDZXQHF-UHFFFAOYSA-N	324.380	3.302	30	50	DGEA	
Cc1ccc(NC(=O)N(C)CCC[C@H]2CCCO2)cc1C#N	299786230	MWHRIOXWVATGIR-INIZCTEOSA-N	301.390	3.290	30	50	DGEA	
CCCCN(C)Cc1ccccc1B1OC(C)(C)C(C)(C)O1	169808899	XDHXMAMMHVNUPX-UHFFFAOYSA-N	303.255	3.218	30	50	DGEA	
NC1=C(c2ccccc2)C(=O)CN1c1cccc(C(F)(F)F)c1	3213583	YRIIAQUSRJLQER-UHFFFAOYSA-N	318.298	3.422	30	50	DGEA	
COc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1OC	4655531	JKWSVJSBRWGWHL-UHFFFAOYSA-N	308.357	3.027	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)NC1CCCCCC1	4868227	YJFWDGJZHZKASS-UHFFFAOYSA-N	316.401	3.175	30	50	DGEA	
COc1cc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O	1422969	FRZCCMRZTWHQLO-LLVKDONJSA-N	316.353	3.075	30	50	DGEA	biogenic
Cc1cc(SC[C@H](C)CO)n2c(nc3ccccc32)c1C#N	169998353	WFGTXNBVARPILG-LLVKDONJSA-N	311.410	3.388	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S	1230898	KZNCMDGPXWUMGD-RAXLEYEMSA-N	304.440	3.140	30	50	DGEA	
COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC	320383	UEZHWVANBSLPDF-GXDHUFHOSA-N	309.321	3.048	30	50	DGEA	
COc1ccc(/C(N)=N/OC(=O)c2ccc3ccccc3c2)cc1	4725398	ASVDSYYKCIAVKN-UHFFFAOYSA-N	320.348	3.326	30	50	DGEA	
CCOC(=O)ON1C(=O)c2ccccc2N[C@@H]1c1ccccc1	5585705	MBHOZVSJRHZIHR-HNNXBMFYSA-N	312.325	3.341	30	50	DGEA	
COc1nccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C#N	65393746	BWVDAVNZHAPQEO-CQSZACIVSA-N	323.396	3.022	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@H]2c2cccc(F)c2)cc1F	343769764	JZGFCNJADDPZIJ-AEFFLSMTSA-N	314.335	3.144	30	50	DGEA	
C=CC[C@H](CN1CCOC[C@H]1c1noc(C)n1)c1ccccc1	1616041464	SCXPZGWGDZGWNE-SJORKVTESA-N	313.401	3.111	30	50	DGEA	
CC[C@H]1CCCN(S(=O)(=O)c2c(Cl)cccc2C#N)C1	225834066	DCKHTQJRFXLEAZ-NSHDSACASA-N	312.822	3.022	30	50	DGEA	
C=C(C)CN(CC)C(=O)CCc1nc(-c2ccccc2C)no1	55060746	RDFMAIGWDKADBL-UHFFFAOYSA-N	313.401	3.402	30	50	DGEA	
C[S@](=O)C1(CNc2ccc(C#N)c(C(F)(F)F)c2)CCC1	280870262	ZXPHRZRDTZDNOT-NRFANRHFSA-N	316.348	3.290	30	50	DGEA	
COc1cc(C#N)c(NC(=S)NC2CCCCC2)cc1OC	1394213	IBDJNDFGVZHVRG-UHFFFAOYSA-N	319.430	3.195	30	50	DGEA	
CCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)CC#N)cc1	157067841	ALSNKJFBVULETF-LBPRGKRZSA-N	316.405	3.029	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)[C@H]1CC[C@@H](C2)N1	71613723	XGQFIWQMWBOWSG-WCQYABFASA-N	310.788	3.205	30	50	DGEA	
Clc1cccc(C#CCNc2ccc(-n3cncn3)cc2)c1	161212360	BFOOGYUMTHPBQR-UHFFFAOYSA-N	308.772	3.384	30	50	DGEA	
COc1ccc(COC(=O)O/N=C(\C#N)c2ccccc2)cc1	4556060	IPRBOQUKBZNCAG-KNTRCKAVSA-N	310.309	3.276	30	50	DGEA	
NC(=S)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1	8680840	FPNMBGINCKDNHV-OMCISZLKSA-N	314.197	3.421	30	50	DGEA	
CCCCNC(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1	119408666	LCDXZQMWEGIBJN-JTQLQIEISA-N	307.806	3.473	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(c3nc4ccccc4o3)C2)n1	328614613	WIVKXTRAFWUPBE-GFCCVEGCSA-N	311.345	3.084	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@H](O)Cc1ccccc1	1506411092	ZGZGUMNDGKJYEH-QGZVFWFLSA-N	315.438	3.175	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S	13839564	HLRMGXFVWAMNQG-LCYFTJDESA-N	321.423	3.178	30	50	DGEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC)CC2)c1	205644	ODQLGWLWNHCCSK-UHFFFAOYSA-N	315.461	3.302	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@@]2(B3OC(C)(C)C(C)(C)O3)C[C@H]2C1	231186135	GBFVHJWDNSZUNB-YVEFUNNKSA-N	323.242	3.480	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N[C@H]1CCO[C@H]1C1CC1	253397117	DZQRYUZDLYFBCX-IRXDYDNUSA-N	300.402	3.494	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)Nc2ccsc2)[C@@H]1c1cccnc1	328619957	GNTSPSNVSQVITB-ZFWWWQNUSA-N	316.430	3.162	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@H](CC)n1cccn1	952960911	JOOMDISBPYLDCW-HNNXBMFYSA-N	303.431	3.419	30	50	DGEA	
CC(C)(C)OC(=O)[C@H]1[C@@H](CN(CC#N)C2CCCC2)C1(C)C	170616047	NMFVTFFTTKYTFS-HUUCEWRRSA-N	306.450	3.368	30	50	DGEA	
COc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S	1240469	KOCCIGOOMYPEDU-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
N#CCCn1cc(C(=O)N2CCCCC2)c(-c2ccccc2)n1	3355974	XMZNEKAJUWERBL-UHFFFAOYSA-N	308.385	3.090	30	50	DGEA	
COc1ncc(CN2CCC[C@H]2[C@@H](C#N)c2ccccc2)c(C)n1	375610898	HMWNHHYDNNTLLB-ROUUACIJSA-N	322.412	3.065	30	50	DGEA	
CC[C@@H](C(=O)N(C)c1oc(C)nc1C#N)c1ccc(F)cc1	1615613672	JHVYQKWLJWAHES-CYBMUJFWSA-N	301.321	3.150	30	50	DGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1	9110449	NSHFFCBYMFOOKD-MRXNPFEDSA-N	307.349	3.169	30	50	DGEA	
NCC#Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1F	214470578	KTUUFFCBTVISJM-UHFFFAOYSA-N	305.711	3.159	30	50	DGEA	
COc1ccc(-c2ccc([C@]3(C)O[C@H](O)C=CC3=O)cc2)cc1	71769391	QNSSZNZJZLBGEX-OALUTQOASA-N	310.349	3.051	30	50	DGEA	
CCOC(=O)C1CCN([C@@H](C#N)c2ccc(Cl)cc2)CC1	221523722	FMVHNEIKLVMPME-HNNXBMFYSA-N	306.793	3.180	30	50	DGEA	
N#Cc1nccnc1NCC[C@@H]1CCCCN1Cc1ccccc1	1506419709	VNQCBXNPPGTEDK-KRWDZBQOSA-N	321.428	3.205	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3ccccn3)C2)N=N1	952882380	VFJPSDDFKLECBF-HNNXBMFYSA-N	310.401	3.143	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@@H]2c2cc(C)no2)N=N1	888095873	CXCPDENQGQALNR-CYBMUJFWSA-N	300.362	3.002	30	50	DGEA	
CC#CC(=O)N1CCc2cc(Cl)cc(Br)c2C1	888622405	IJNZAMCVYCEOID-UHFFFAOYSA-N	312.594	3.011	30	50	DGEA	
Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@H]2C#N)cc1	274363	XDAMNXBOSSTXSW-QGZVFWFLSA-N	310.378	3.235	30	50	DGEA	
CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1ccc(C#N)nc1	65386528	NXJOQMGMEJNGRA-INIZCTEOSA-N	317.392	3.246	30	50	DGEA	
C[C@H](CC#N)N(C)C(=O)[C@@H]1C[C@H]1c1cccc(Br)c1	251695854	WWBFHFVNIGLVGY-DDTOSNHZSA-N	321.218	3.313	30	50	DGEA	
N#Cc1ccc(NC(=O)N2CCCC[C@@H]2c2nccs2)cn1	299788073	RLNJVYXWSODAPM-CYBMUJFWSA-N	313.386	3.169	30	50	DGEA	
CC(C)Oc1ccc(/C=C/C(=O)c2cn3cccnc3n2)cc1	328594256	KKEJWVQVNABOPX-RMKNXTFCSA-N	307.353	3.413	30	50	DGEA	
Cn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cccc3[nH]ccc23)cn1	328645333	ZOSQECXMHDWXAX-DLBZAZTESA-N	324.384	3.126	30	50	DGEA	
N#Cc1cc(NC(=O)c2cscn2)ccc1OC(F)(F)F	337785471	PCISXVOMAWQSHV-UHFFFAOYSA-N	313.260	3.166	30	50	DGEA	
Cn1ccnc1[C@@H](Nc1cccc(F)c1C#N)C1CCOCC1	284594765	PITIWTSYJPXHOZ-INIZCTEOSA-N	314.364	3.011	30	50	DGEA	
C=CCc1cc(C(=O)N(C)C[C@H]2CCCCO2)ccc1OC	223606336	YIKKUJGYBPQHBP-MRXNPFEDSA-N	303.402	3.065	30	50	DGEA	
C=CCC1(O)CN(c2nc(-c3ccccc3)c3ccccc3n2)C1	1643187637	UCOJKOOKOBMFTF-UHFFFAOYSA-N	317.392	3.424	30	50	DGEA	
CC[C@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)[C@@H]1C	1307701276	CYXDKYAOVRJQDM-NEPJUHHUSA-N	305.809	3.271	30	50	DGEA	
CC1(C)CC[C@H](CNC(=O)[C@@]2(C#N)CC3CCC2CC3)OC1	914303045	PFCCBRUELYBARJ-PPPKJHQXSA-N	304.434	3.028	30	50	DGEA	
COc1ccc([C@@H](C#N)N2CCO[C@@H](c3ccccc3)C2)cc1O	170594278	OFORMKKGLOSJEU-VQIMIIECSA-N	324.380	3.039	30	50	DGEA	
C#CCCC1(CCC(=O)NC2(Cc3ccc(F)cc3)CC2)N=N1	952879772	HHOPMUJXKDPMNW-UHFFFAOYSA-N	313.376	3.373	30	50	DGEA	
Cc1nnc([C@]23CCC[C@H]2CN(Cc2ccc(C#N)cc2C)C3)o1	952849500	LRVLTPOPSGUKOK-HKUYNNGSSA-N	322.412	3.112	30	50	DGEA	
C#CC[C@]1(C(=O)OC(C)(C)C)CCCN1C(=O)OC(C)(C)C	1772715637	ASCSMBFLJXCDPQ-QGZVFWFLSA-N	309.406	3.121	30	50	DGEA	
C=CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C	2693431	WZLLRYGOMWDSJZ-UHFFFAOYSA-N	308.384	3.108	30	50	DGEA	
N#Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)cc1	6701370	MRKNSLUJLFMTDJ-UHFFFAOYSA-N	323.743	3.045	30	50	DGEA	
COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1	8828869	PTLJVBDFPNTYKO-VOTSOKGWSA-N	304.327	3.473	30	50	DGEA	
CC(C)(C)c1nnc(C/N=C(/O)[C@@H]2CCc3cccnc32)s1	329213941	KILZGLOHXWUIQL-LLVKDONJSA-N	316.430	3.417	30	50	DGEA	
O/C(CCCn1cccc1)=N/Cc1cccc(Cn2cncn2)c1	328591532	WGFSKIHKFXHLQL-UHFFFAOYSA-N	323.400	3.065	30	50	DGEA	
Cc1nnccc1N=C(O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C	330167851	ZLOBJCWQROFZEP-QFYYESIMSA-N	314.364	3.383	30	50	DGEA	
C[C@@H]1CCO[C@@H]1C(=O)N[C@H](C#N)c1cc(Cl)cc(Cl)c1	245305008	HMLKMQMADSYQRP-WQHBLYJGSA-N	313.184	3.099	30	50	DGEA	
C[C@]1(C#N)CCCN(C2CCN(c3ccc(F)cc3)CC2)C1	670450245	ZZELGSZGTGFHKO-GOSISDBHSA-N	301.409	3.420	30	50	DGEA	
C=CCN(Cc1ccsc1)C(=O)[C@@H](O)c1cccc(F)c1	1506421926	LEAJRVGATCSASM-HNNXBMFYSA-N	305.374	3.135	30	50	DGEA	
N/C(=N\C(=O)c1ccccc1)Nc1nc2cc(Cl)ccc2o1	4592154	YBFRAYHAYXTABQ-UHFFFAOYSA-N	314.732	3.048	30	50	DGEA	
N#Cc1cccc2cc(OC[C@@H]3C[N@]3Cc3ccccc3)cnc12	1875379066	MNCLGRJHHNEYIU-MBSDFSHPSA-N	315.376	3.370	30	50	DGEA	
C=CCc1ccccc1OC[C@H](O)Cn1cnc2ccccc21	105137	GKVBMVAEJOZUBN-MRXNPFEDSA-N	308.381	3.205	30	50	DGEA	
OC(=Nc1cc(Cl)c(Cl)cn1)N1CC[C@@]2(CCOC2)C1	328594375	GLYVFGGURWBUCQ-CYBMUJFWSA-N	316.188	3.046	30	50	DGEA	
CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1	252452434	IICWJOFODBBTAH-ACJLOTCBSA-N	317.408	3.017	30	50	DGEA	
C#CCCCCC(=O)N1CCCN(c2ccc(F)c(F)c2)CC1	375115643	PNZJPCKCCSYQTM-UHFFFAOYSA-N	320.383	3.197	30	50	DGEA	
CCN1CCC(n2nccc2NCc2cccc(C#N)c2)CC1	236927635	RPFKVCHOTIUPGM-UHFFFAOYSA-N	309.417	3.024	30	50	DGEA	
CC1(C)C/C(=N/O)c2cc3c(nc2C1)CC(C)(C)C/C3=N\O	18251635	LINIWRGLYMGZEX-FANOUHKGSA-N	301.390	3.383	30	50	DGEA	
N#Cc1cc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)c[nH]1	1875245807	SEDCXDLPAGDRAO-RBUKOAKNSA-N	307.397	3.238	30	50	DGEA	
CC(C)c1nc(Oc2ccc(C#N)cc2Cl)nc(N(C)C)n1	301917139	JIJKGLSAYZSAPP-UHFFFAOYSA-N	317.780	3.378	30	50	DGEA	
Cc1cc(C)nc(SN=C2C=C(Cl)C(=O)C(Cl)=C2)n1	447158	HCQJIFUWDKUDDJ-UHFFFAOYSA-N	314.197	3.370	30	50	DGEA	
Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	2388729	TUKYJTMQOYQFKL-UHFFFAOYSA-N	321.192	3.489	30	50	DGEA	
CC1(C)OB(c2cc(N)c(NC3CCCC3)cc2F)OC1(C)C	170003614	XXMMLYROBJYEKP-UHFFFAOYSA-N	320.217	3.062	30	50	DGEA	
O/C(=N/[C@H]1C[C@H](c2ccccc2)C1)N[C@@H]1COc2ccccc2C1	328601086	DXUNRCOQNMSGTM-BZSNNMDCSA-N	322.408	3.440	30	50	DGEA	
N#Cc1ccnc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1	92065207	DREGJQSGEJJJAF-RTBURBONSA-N	318.424	3.054	30	50	DGEA	
NC(=S)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	5236868	AISICRXYFSCEIC-GIJQJNRQSA-N	319.817	3.086	30	50	DGEA	
CN(C)/C=C1\C(=O)c2ccc(N(C)C)nc2C[C@H]1c1ccccc1	18209664	BLKAUAHFVXKTDW-MUBYSKIDSA-N	321.424	3.116	30	50	DGEA	
CCCC[C@@H]1O[C@@]23CCCC[C@@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N	169295652	LKSXXTHOGBYUMN-OSRSDYAFSA-N	312.373	3.013	30	50	DGEA	
COc1ccc(OC)c(/C=N/NC(=S)Nc2ccccc2)c1	3084177	SHQLGJWVXITHRU-GZTJUZNOSA-N	315.398	3.024	30	50	DGEA	
COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1	4985201	HXBXALUFSKVNNJ-LDADJPATSA-N	300.358	3.183	30	50	DGEA	
O=C1C(=C(O)/C=C/c2ccc([N+](=O)[O-])o2)C(=O)c2ccccc21	106005835	WNDGBHJNWZFDMI-FNORWQNLSA-N	311.249	3.092	30	50	DGEA	
C=CCC1(CC=C)CCCCN1C(=O)COc1cccnc1	63832912	WTTDCSONXWQRCH-UHFFFAOYSA-N	300.402	3.364	30	50	DGEA	
Cc1cc(C)c2[nH]c(C)c(CC(=O)N3CCC[C@@H](C#N)C3)c2c1	91550344	AXGIOWHJKBBKKV-HNNXBMFYSA-N	309.413	3.398	30	50	DGEA	
C=C(C)CNc1ccc(C(=O)NCc2nc(CC)cs2)cn1	19219543	WYZAFEYVUMGJET-UHFFFAOYSA-N	316.430	3.019	30	50	DGEA	
N#Cc1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1	1431552	AKCVVVIWTJQQDG-UHFFFAOYSA-N	324.359	3.051	30	50	DGEA	
C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1	248127607	XIMUHVLUTQNFDZ-RKVPGOIHSA-N	311.429	3.036	30	50	DGEA	
COc1ccc(OC)c([C@H]2CCCN2c2nc(C)cc(C#N)n2)c1	367712601	LMTFTVWHSZPOQM-MRXNPFEDSA-N	324.384	3.015	30	50	DGEA	
CCn1c(NC(=O)c2ccccc2C)nc2cc(C#N)ccc21	132183505	FCCCBJAATCVMQJ-UHFFFAOYSA-N	304.353	3.489	30	50	DGEA	
CCCn1ccnc1C(F)(F)/C(O)=N/Cc1cccc(CO)c1	328594509	PLXZNBACKCQBOB-UHFFFAOYSA-N	323.343	3.034	30	50	DGEA	
CC(C)(C#N)CCCN1CC[C@](CO)(Cc2ccc(F)cc2)C1	377529327	BMCCSRZQKITBFC-IBGZPJMESA-N	318.436	3.383	30	50	DGEA	
C=CCOc1ccc(NC(=O)COc2ccccc2F)cc1	65364851	JPZMERKVIQAHRC-UHFFFAOYSA-N	301.317	3.408	30	50	DGEA	
C=CC[C@H](C)NC(=O)NC1CCC(O)(c2ccccc2)CC1	273858378	UFHZOHXSWURTQC-NXVRBGIVSA-N	302.418	3.081	30	50	DGEA	
CCOc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1	1247412	LTTNPXQDCHNCRT-MHWRWJLKSA-N	314.370	3.482	30	50	DGEA	
CC1(C)OB(c2cccc(-c3ccc(C=O)cc3)c2)OC1(C)C	169993806	BCCMTHLJOIDFNA-UHFFFAOYSA-N	308.186	3.465	30	50	DGEA	
C#CCCC1(CCN2CCC[C@@H](C(=O)OC(C)(C)C)C2)N=N1	2325891899	AFQOOMJQYUHPTQ-CQSZACIVSA-N	305.422	3.006	30	50	DGEA	
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1	465569	WDIOQIJHJMDDRX-INIZCTEOSA-N	308.406	3.206	30	50	DGEA	
CCCc1nsc(NC(=O)N(C)Cc2ccc(C#N)cc2)n1	225850330	OEUUUVYCSAYNDT-UHFFFAOYSA-N	315.402	3.026	30	50	DGEA	
Cc1noc(C)c1N=C(O)Nc1cc(C#N)cn1C(C)(C)C	330421404	RNBCYVQXPQVWJY-UHFFFAOYSA-N	301.350	3.377	30	50	DGEA	
N#CC1(CCCN2CC[C@@H](O)c3ccccc3C2)CCOCC1	369187965	KROZJMLIUBRSIK-GOSISDBHSA-N	314.429	3.026	30	50	DGEA	
Cc1ccc(NC(=O)N[C@H](C)c2nnc(C(C)C)o2)cc1C#N	95527046	XJIANXRBUHSCJT-LLVKDONJSA-N	313.361	3.256	30	50	DGEA	
O=C(O)c1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1O	299738206	JKZTXKYSOMTNOU-NSIKDUERSA-N	316.696	3.360	30	50	DGEA	
O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccccc1	271852	JUNAVWGTPPHQJK-UDWIEESQSA-N	300.317	3.470	30	50	DGEA	
N#Cc1c(N2CCNc3ccccc3C2)nc2cc(Cl)ccn12	589559426	HHVCWIRZMXGDCT-UHFFFAOYSA-N	323.787	3.291	30	50	DGEA	
C=CCNC(=O)[C@@H]1CCCN1Cc1cc2cc(Cl)ccc2[nH]1	2325788589	QPSWSOYJXVVESX-INIZCTEOSA-N	317.820	3.088	30	50	DGEA	
C=CCN(CC#Cc1ccccc1)Cc1cccc2c1OCO2	55054219	PNFSZEKNGFSMBQ-UHFFFAOYSA-N	305.377	3.455	30	50	DGEA	
N#Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)cc1	328611037	KCLNWLZLSCSEJY-QZTJIDSGSA-N	306.365	3.066	30	50	DGEA	
C#CCN(CC(=O)N[C@@H]1CCCC[C@H]1C)[C@H]1CCc2ccccc21	241720782	QSDIHVSSEMHBBK-AHRSYUTCSA-N	324.468	3.304	30	50	DGEA	
C=CCNCC[C@@H]1CCC(=O)N1Cc1cccc2ccccc12	299771442	XDXMVCVAKRLRNK-SFHVURJKSA-N	308.425	3.497	30	50	DGEA	
CCc1n[nH]c(=S)n1/N=C/c1ccccc1Br	5686832	ZZLOBUSMTHULIN-NTUHNPAUSA-N	311.208	3.148	30	50	DGEA	
C#CCCC1(CCC(=O)N2C[C@H]3CCCN3c3ccccc32)N=N1	952882847	YCOCIEMXMFBJIM-OAHLLOKOSA-N	322.412	3.358	30	50	DGEA	
N#Cc1nc(-c2ccccc2Cl)oc1NC[C@@H]1CCCO1	467546	FAEDIVYJBHSBHR-JTQLQIEISA-N	303.749	3.458	30	50	DGEA	
CCO/C=N/c1c(C#N)c2c(c(=S)n1C)COC(C)(C)C2	2840716	FYOFPJRNQSSDQV-RQZCQDPDSA-N	305.403	3.174	30	50	DGEA	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1cccc(F)c1	2863323	VRXOTDDCKAZDDU-UHFFFAOYSA-N	319.176	3.010	30	50	DGEA	
CCCn1c(-c2cc(O)c(O)c(OC)c2)nc2cc(C#N)ccc21	155080784	JVWOHSYOGMXKSL-UHFFFAOYSA-N	323.352	3.405	30	50	DGEA	
CC1(C)OB(c2cc(Br)c(F)cc2F)OC1(C)C	208395550	HSZKIXSOBZCUON-UHFFFAOYSA-N	318.954	3.027	30	50	DGEA	
CC1(C)OB(c2ccc(/C=N/Cc3ccco3)cc2)OC1(C)C	169745816	IIAOBOBJQMILAT-UDWIEESQSA-N	311.190	3.198	30	50	DGEA	in-vitro
C=CCNC(=O)N[C@@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	12054068	RXINMXNTJLUJPN-CQSZACIVSA-N	316.449	3.273	30	50	DGEA	
C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccco1	2263515	MJMKITAFZAAHIU-UHFFFAOYSA-N	305.403	3.431	30	50	DGEA	
N#C[C@@H]1CC[C@@H](N2CCC(CN3CCc4ccccc43)CC2)C1	225677800	QWVWECKROXZVOQ-IEBWSBKVSA-N	309.457	3.453	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2nccs2)cn1	328621272	HRMLBCNPFFKSCW-WCFLWFBJSA-N	320.418	3.155	30	50	DGEA	
CN(C)c1cccc(CCC(=O)N[C@@](C)(C#N)C(C)(C)C)c1	253416611	ZSFMMLFPNGQBQN-SFHVURJKSA-N	301.434	3.130	30	50	DGEA	
O=S(=O)(/N=C(\O)c1ccccc1)c1ccc(Cl)s1	206674	BTWYTAFABDBTLE-UHFFFAOYSA-N	301.776	3.095	30	50	DGEA	
C#CCCC1(CCC(=O)NCCO[C@@H]2CCCC[C@H]2C)N=N1	1775994914	QQPSSFPSJYPBBR-HUUCEWRRSA-N	305.422	3.054	30	50	DGEA	
C#CCSc1nc2sc3c(c2c(=O)n1CC=C)CCCC3	2372277	JVBWSFVMJVWCLW-UHFFFAOYSA-N	316.451	3.248	30	50	DGEA	
CC(C)(C)c1cc(/C=N/NC(N)=S)cc(C(C)(C)C)c1O	2561827	OLJVVCRZOHHKIC-GIJQJNRQSA-N	307.463	3.154	30	50	DGEA	
CC(=O)N1CC[C@H](C/N=C(/O)c2csc3ccccc23)C1	328591773	HRTAFQARMJQKJG-GFCCVEGCSA-N	302.399	3.074	30	50	DGEA	
CC(C)[C@H]1OCC[C@@H]1CNCc1ccc(O[C@@H](C)C#N)cc1	328644414	ZHEPOCICTPGBDQ-YXJHDRRASA-N	302.418	3.128	30	50	DGEA	
N#C[C@]1(NC(=O)[C@H]2C[C@H]2c2ccc3ccccc3c2)CCSC1	239352130	ABFXOSUOBGRIGU-JENIJYKNSA-N	322.433	3.459	30	50	DGEA	
N#Cc1c(CN2CC[C@@H](C3CCOCC3)C2)cn2ccccc12	374356881	IAQYPMGSKXLUIC-MRXNPFEDSA-N	309.413	3.059	30	50	DGEA	
N#Cc1ccnc(N2CCC(c3c[nH]c4ccc(F)cc34)CC2)n1	295682116	MJECBYLTLXJOHW-UHFFFAOYSA-N	321.359	3.353	30	50	DGEA	
O=C(c1ccccc1)c1cc[n+](CC(=O)c2cccs2)cc1	5899755	JCAWHUGUHQBVBL-UHFFFAOYSA-N	308.382	3.150	30	50	DGEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2cccc(F)c2C#N)C1	888102891	SUHHKLFEQJNVHL-WBMJQRKESA-N	314.364	3.004	30	50	DGEA	
C=CC[C@H](CC)NC(=O)Nc1ccccc1O[C@@H]1CCOC1	282099329	ZBNSVRMFDWSRST-UONOGXRCSA-N	304.390	3.331	30	50	DGEA	
CC(C)c1cccc(S(=O)(=O)N(C2CC2)C2(C#N)CCC2)c1	170609243	QDFKTXCQURRERX-UHFFFAOYSA-N	318.442	3.409	30	50	DGEA	
CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCCC/C2=N\O)N1O	13098290	GZMXHZVHUJMUKG-DLEKYWELSA-N	323.418	3.022	30	50	DGEA	
Cc1cccc(/C(N)=N/OC(=O)c2ccc(C)cc2Cl)c1	4755281	YQYZGLZPADNBBX-UHFFFAOYSA-N	302.761	3.434	30	50	DGEA	
C=CCOc1ccccc1[C@H]1SCC(=O)Nc2[nH]nc(C)c21	20898813	ONVODQBIHNUIEF-OAHLLOKOSA-N	315.398	3.058	30	50	DGEA	
CCC/N=C(/O)c1cccc(/C(O)=N/[C@]2(C)CCCOC2)c1	330667169	XCCWXBWMSBLGGN-QGZVFWFLSA-N	304.390	3.275	30	50	DGEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1C#N	156108793	AKPPGLDVWBESSA-UHFFFAOYSA-N	316.357	3.079	30	50	DGEA	
N#Cc1cnc(N2CCCCC[C@@H]2C[C@@H](O)c2ccccc2)cn1	126599000	BLLWCKMLZAMGMM-QZTJIDSGSA-N	322.412	3.221	30	50	DGEA	
C(=N\CC/N=C/c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2	4578953	CCWUYJVWFWVYRF-CHQRTDLRSA-N	320.392	3.285	30	50	DGEA	
O=C([C@H]1CO1)N1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1	1875372259	BENDPMCIMCFUKQ-IAGOWNOFSA-N	313.784	3.365	30	50	DGEA	
CCC[C@H](C)c1nnc(NC(=O)C2=CC(=O)CC(C)(C)O2)s1	55060592	CGWWXIRYTRBGCY-VIFPVBQESA-N	323.418	3.032	30	50	DGEA	
CCc1ncc(-c2cc(-c3ccccc3)nc(N)c2C#N)cn1	67819171	BSFCERKICSCIKD-UHFFFAOYSA-N	301.353	3.222	30	50	DGEA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C2(C#N)CCOCC2)C1	121737822	UIHSYXWMSAXPCY-HZPDHXFCSA-N	312.413	3.020	30	50	DGEA	
CC(C)c1ccc(C#N)c(N[C@H]2COC[C@H]2Cc2ccncc2)n1	1704357117	CDYSOCPTGNTLTA-AEFFLSMTSA-N	322.412	3.141	30	50	DGEA	
Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccc1	1308222	FCCYXZBUCJATNI-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
Cc1cc(C#N)c(N2CCC(c3ccnc(O)c3)CC2)nc1C	1772818709	WLGKRNPHZJQEAK-UHFFFAOYSA-N	308.385	3.055	30	50	DGEA	
C=C[C@@](C)(CCOC)C(=O)N=[S@](C)(=O)c1ccc(F)cc1	952882939	LKSQKGFADOSGNA-YCRPNKLZSA-N	313.394	3.038	30	50	DGEA	
Cc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1	15986778	RXMXCJXZDTUASP-UHFFFAOYSA-N	322.393	3.099	30	50	DGEA	
CC(Nc1cccc([N+](=O)[O-])c1)=C1C(=O)c2ccccc2C1=O	100832634	RIRLMYAOELWIGC-UHFFFAOYSA-N	308.293	3.360	30	50	DGEA	
CCOC(=O)/C(=C/C=C(\c1ccccc1)N(CC)CC)C(C)=O	22339755	ISXHJBDYXPCBSS-HBKJEHTGSA-N	315.413	3.448	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)c2cccc3[nH]ccc23)cn1	328640150	XFIRQODHHCMQML-DLBZAZTESA-N	324.384	3.219	30	50	DGEA	
COc1cccc([C@H]2C[C@H](O)CN2c2cccc(F)c2C#N)c1	283517325	MVPQYGHHMWBORL-SCLBCKFNSA-N	312.344	3.018	30	50	DGEA	
COc1ccc(-c2ncccc2C#N)c(-n2nc(C)cc2C)c1	426491355	DLMDWKXZMIARPQ-UHFFFAOYSA-N	304.353	3.431	30	50	DGEA	
C[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257345876	LZYYARPYIJRHBP-HJBTWAHOSA-N	316.317	3.359	30	50	DGEA	
CC(C)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	439515	AIKZKMVYUZQURK-SFQUDFHCSA-N	302.399	3.122	30	50	DGEA	
C=C(C)CNC(=O)c1cc(COc2c(C)cccc2C)on1	12471440	AJFLDVAZCNNGBS-UHFFFAOYSA-N	300.358	3.176	30	50	DGEA	
C=C(C)CN(CC)C(=O)C1CCN(C[C@H]2CC=CCC2)CC1	236134	IMZCAJQNKJICOQ-KRWDZBQOSA-N	304.478	3.479	30	50	DGEA	
O=C(C[n+]1cccc2ccccc21)c1cc2ccccc2oc1=O	1958150	XBTMYQLAOBSOHP-UHFFFAOYSA-N	316.336	3.117	30	50	DGEA	
CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	4953516	AYGIYCSHBGMIQO-UHFFFAOYSA-N	322.817	3.085	30	50	DGEA	
C=CCC1(CC=C)CCCN1C(=O)CCC(=O)NC1CCCC1	55072768	TWIZYWVORIUWGP-UHFFFAOYSA-N	318.461	3.339	30	50	DGEA	
N#Cc1cccc(CN2CCC(OCc3cccnc3)CC2)c1	216447207	HWJJRWMONFDPDV-UHFFFAOYSA-N	307.397	3.134	30	50	DGEA	
CC(C)c1ccc(C#N)c(N(C)CC[C@@H](C)N2CCCC2)n1	1529172977	KGPFLIGMEZNUIF-OAHLLOKOSA-N	300.450	3.387	30	50	DGEA	
CC[C@@H](C)Oc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CCC2	4035554	BGKKGNYGEGSUJV-OCCSQVGLSA-N	313.397	3.475	30	50	DGEA	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c1	29972194	OVNWXPOLXFLXAH-UHFFFAOYSA-N	300.383	3.170	30	50	DGEA	
Cc1ccc(S(=O)(=O)O/N=C2/CCCc3ccccc32)cc1	4783415	DTDCYVFTPDCUOC-ZCXUNETKSA-N	315.394	3.441	30	50	DGEA	
C#CCOc1ccccc1NC(=O)N1CCSCC[C@H]1C	225403738	XLARFCGDLZGERH-CYBMUJFWSA-N	304.415	3.058	30	50	DGEA	
Cc1cc(C(=O)N2CCCC(C)(C)[C@@H]2C#N)ccc1-n1cccn1	332448724	LACFBIRSEIGAOZ-KRWDZBQOSA-N	322.412	3.335	30	50	DGEA	
CC(=O)c1ccc(N/C(O)=N/c2ccc3nccnc3c2)cc1	445159	KXTFYQWAJKTQST-UHFFFAOYSA-N	306.325	3.490	30	50	DGEA	
CN1CCCC[C@H]1C#CC(O)(c1ccccc1)c1ccccc1	5092229	QPSGWSBZUFXGMK-FQEVSTJZSA-N	305.421	3.410	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCCCCN(C)CCC2)N=N1	2325886317	JSHZFTBARIAJOA-UHFFFAOYSA-N	318.465	3.067	30	50	DGEA	
CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1ccc(C#N)nc1	65386527	NXJOQMGMEJNGRA-MRXNPFEDSA-N	317.392	3.246	30	50	DGEA	
CNc1nc(-c2ccccn2)nc(-c2ccc(OC)cc2)c1C#N	1393468	MPFFMFBGNLLYMA-UHFFFAOYSA-N	317.352	3.128	30	50	DGEA	
N#Cc1ccc(F)c(CN(C[C@H]2CCCO2)[C@H]2CCSC2)c1	241277715	LINYSSZDXIRISD-JKSUJKDBSA-N	320.433	3.184	30	50	DGEA	
CN(Cc1ccccc1)[C@H]1CCCN(c2ccc(C#N)cn2)C1	72123992	RBKHAXGINIJAHA-SFHVURJKSA-N	306.413	3.054	30	50	DGEA	
Cc1nccn1C[C@H]1CCCN1c1ccc(C#N)c(Cl)c1	225598636	QZHSCIVMOOARJG-OAHLLOKOSA-N	300.793	3.386	30	50	DGEA	
C#CCCC1(CCNC(=O)CCc2cccc3oc(C)nc23)N=N1	2325899936	FJALUIIDMCZAHO-UHFFFAOYSA-N	324.384	3.151	30	50	DGEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)SCC1=O	267162	PMISUUFJMIANRO-UHFFFAOYSA-N	313.378	3.342	30	50	DGEA	
C[C@]1(C#N)CCCN(C(=O)N[C@@H]2CCOC3(CCCCC3)C2)C1	612376803	CXLIDJPYFAFYSM-NVXWUHKLSA-N	319.449	3.204	30	50	DGEA	
CCOc1ccccc1C=NN1CCN(Cc2ccccc2)CC1	244574865	CSOCDXBNNWJKLT-UHFFFAOYSA-N	323.440	3.237	30	50	DGEA	
N#Cc1cc(CN2CC[C@H](n3cnc4c3CCCC4)C2)ccc1F	299753756	ZFUIZGPHJOLNDX-INIZCTEOSA-N	324.403	3.220	30	50	DGEA	
CC1(C)OB(c2ccc(OC(F)(F)F)cc2F)OC1(C)C	201851446	BREBOCUXUQSDFW-UHFFFAOYSA-N	306.064	3.024	30	50	DGEA	
C=C(C)[C@@H]1C[C@H](C#N)[C@@H](C)[C@H](NCC2(COC)CCOCC2)C1	1615553740	YWBBYGSCOYAYDJ-BRSBDYLESA-N	320.477	3.150	30	50	DGEA	
CC(C)(C)c1ncn(Cc2cc(C#N)ccc2Br)n1	331249289	XZGDLUWXPWCYPV-UHFFFAOYSA-N	319.206	3.258	30	50	DGEA	
CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(CCCC1=O)N2	13124625	VFTFJXCHCZRMJW-LBPRGKRZSA-N	318.427	3.084	30	50	DGEA	
N#CCCN(CC1CC1)C(=O)c1ccnc(-c2ccccc2)c1N	225558595	QTPGNRBFENMUAT-UHFFFAOYSA-N	320.396	3.097	30	50	DGEA	
COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(OC)c1	4252555	ONIYXBSQSPCBOF-BQYQJAHWSA-N	300.310	3.011	30	50	DGEA	in-vitro
Cc1cc(C)n2ncc(-c3cc(C4CCC4)nc(N)c3C#N)c2n1	67846860	ZNLDMOYKIUCTHU-UHFFFAOYSA-N	318.384	3.130	30	50	DGEA	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@@H]43)cc1	216393334	CZFWBMVFBGAHHM-ZAZJUGBXSA-N	302.395	3.077	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@@H](CC(C)C)NC(C)=O	952968215	KPTRTBBUEGRPNN-MRXNPFEDSA-N	318.417	3.131	30	50	DGEA	
N#Cc1ccc(NC(=O)CCN2C[C@@H]3CCC[C@H]3C2)cc1Cl	153343468	XBQZCHYXUILZNB-KBPBESRZSA-N	317.820	3.272	30	50	DGEA	
N#Cc1cc(-c2cccc(OCCn3ccnc3)c2)ccc1N	1875356884	XTTOYZAYVSGKPI-UHFFFAOYSA-N	304.353	3.083	30	50	DGEA	
C=C(F)C1(CC(=O)N2CCc3cc(O)cc(F)c3C2)CCC1	2325782801	HRDBXPAWJAUZPU-UHFFFAOYSA-N	307.340	3.460	30	50	DGEA	
C=CCc1ccccc1OC[C@H](O)CN1[C@@H](C)CCC[C@@H]1C	2597477	WKGNRPVVXGGWCM-XYJFISCASA-N	303.446	3.418	30	50	DGEA	
Cc1ccc(NC=C2C(=O)c3ccccc3C2=O)c(C(=O)O)c1	2561823	PYJFXWYLUAFDQV-UHFFFAOYSA-N	307.305	3.068	30	50	DGEA	
Cn1cccc1[C@@H]1CCCN1C(=O)/C=C/c1cccc(C#N)c1	172253475	DMHUVQPLBYDGNZ-BBVFFXRHSA-N	305.381	3.274	30	50	DGEA	
Cc1ccc(OCc2cccc(C(=O)N(C)C[C@H](C)C#N)c2)cn1	358179795	YGFMKEBLMSULMB-CQSZACIVSA-N	323.396	3.201	30	50	DGEA	
C=CCNc1nc(Nc2ccc(C(N)=O)cc2)nc2ccccc12	41150626	DQZLOJNXHGUBQR-UHFFFAOYSA-N	319.368	3.070	30	50	DGEA	
C=CC[C@]1(C(=O)O)Nc2ccccc2N1C(=O)OC(C)(C)C	65337391	CRQAWJMUMHLQEO-INIZCTEOSA-N	304.346	3.211	30	50	DGEA	in-vitro
CC1(C)OB(c2cccc(Cl)c2CN2CCCC2)OC1(C)C	169955985	RBBGYSQYNSHKBX-UHFFFAOYSA-N	321.657	3.235	30	50	DGEA	
C=CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12	3627995	FBRPTRJHHHJQOD-UHFFFAOYSA-N	304.349	3.320	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1	725326736	RFZJOGHCLALKCH-SJKOYZFVSA-N	323.242	3.480	30	50	DGEA	
C=CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	233532	WDHZMKXZFCESGK-CSODTCANSA-N	315.372	3.065	30	50	DGEA	
Oc1cccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c1	244678743	IJCBWDDNYPPUFJ-UHFFFAOYSA-N	315.804	3.202	30	50	DGEA	
CC(C)(C)OC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169807886	JUKMJUAVZLWOOZ-UHFFFAOYSA-N	320.194	3.300	30	50	DGEA	in-vitro
C#CCOc1cccc([C@H](C)N[C@H]2CCCc3c2cnn3C)c1	1616022910	JWDGUHVHRFLMKJ-KSSFIOAISA-N	309.413	3.160	30	50	DGEA	
CCCNc1ccc(C#N)cc1NC(=O)CN1[C@H](C)CC[C@H]1C	345765696	KIIUASCBODBQFR-ZIAGYGMSSA-N	314.433	3.191	30	50	DGEA	
C[C@@H]1CCC[C@@](C#N)(NC(=O)CCC(=O)c2cccs2)C1	116804413	WSBPJAZIKDTTNG-MLGOLLRUSA-N	304.415	3.300	30	50	DGEA	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)CCOC(C)(C)C1	206890	FDKXEKYTWINJRU-MAUKXSAKSA-N	301.386	3.216	30	50	DGEA	
Cc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1	5710515	CPXYBNPLVQDWMH-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
O=C1CSC(=S)N1/N=C/c1ccc(Cl)cc1Cl	1711099	CWKFVUSDVFPBBP-YIXHJXPBSA-N	305.211	3.188	30	50	DGEA	
N#Cc1cc2c(nc1SC[C@H]1COc3ccccc3O1)CCC2	266932	PALUSSZHUFEEMV-CQSZACIVSA-N	324.405	3.374	30	50	DGEA	
C=CCN(Cc1ccccn1)Cc1cc2ccc(C)cc2[nH]c1=O	67774716	KXWNHIRJMWXELX-UHFFFAOYSA-N	319.408	3.420	30	50	DGEA	
C[C@H](c1ccccn1)N(C)Cc1ccc(C#CC(C)(C)O)s1	65399016	QQXBWBYYTJKPFZ-CQSZACIVSA-N	314.454	3.459	30	50	DGEA	
N#Cc1nn(-c2ccc(Cl)cc2Cl)c(=O)cc1Cl	1397055	PFIWUOMHJCHYLZ-UHFFFAOYSA-N	300.532	3.064	30	50	DGEA	
C=CCn1cc(CN2CCC[C@](CC=C(C)C)(C(=O)O)C2)cn1	91997159	ZLLKRHLLEAXGLM-GOSISDBHSA-N	317.433	3.092	30	50	DGEA	
O=S(=O)(/N=C(\O)c1ccccc1Cl)c1cccs1	617754	QIZMZAYLRMMOAA-UHFFFAOYSA-N	301.776	3.095	30	50	DGEA	
CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)NC(=O)N1	373854	VDZGURAPHGHFLH-MRXNPFEDSA-N	310.328	3.337	30	50	DGEA	
O=C(N1CCc2ccccc21)C(F)(F)C(F)(F)C(F)(F)F	2513495	AZUBAGCUMALAFX-UHFFFAOYSA-N	315.188	3.409	30	50	DGEA	
N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12	4521193	FJBJRHZSCDFLBF-UHFFFAOYSA-N	304.261	3.178	30	50	DGEA	
Cc1cc(C)n(Cc2cccc(C(F)(F)F)c2)c(=O)c1C#N	1399386	RAAADUMRDSBCDL-UHFFFAOYSA-N	306.287	3.404	30	50	DGEA	
CC1(C)OB(C2=CC[C@@H](N3CCC(F)(F)C3)CC2)OC1(C)C	382687244	GLXJAEFPTNASCA-CYBMUJFWSA-N	313.197	3.438	30	50	DGEA	
CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1	275869	OBZSNFDWXNAYSM-YBFXNURJSA-N	311.772	3.495	30	50	DGEA	
C[C@@H](Nc1cnc(C#N)cn1)c1ccc(OCC2CC2)c(F)c1	127067190	RIPNOZUXLBWCFY-LLVKDONJSA-N	312.348	3.449	30	50	DGEA	
CC[C@@]1(C)CN(C(=O)N[C@@H](CCC#N)c2ccccc2)CCO1	188222655	FNVNCIOGXDHCND-WMZOPIPTSA-N	315.417	3.242	30	50	DGEA	
O=C(O/N=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	39187	QMSNFVOPASLRNG-CXUHLZMHSA-N	304.689	3.439	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(Cc3cccnc3)CC2)N=N1	952882622	WDVZNIRWCOJQIX-UHFFFAOYSA-N	324.428	3.218	30	50	DGEA	
CC#CC(=O)N[C@H](C)c1nc(C)c(-c2ccc(Cl)cc2)[nH]1	1875375387	BJLMKOKJXLWUNR-LLVKDONJSA-N	301.777	3.239	30	50	DGEA	
CCOC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Cl)cc1	208832	WUFVKDBCHMSGQY-UHFFFAOYSA-N	303.749	3.070	30	50	DGEA	
CCOC(=O)Oc1c(Br)cc(C#N)cc1OCC	6729190	VISQWQFLMQMFBC-UHFFFAOYSA-N	314.135	3.255	30	50	DGEA	
C[C@@](C#N)(CCc1ccccc1)NC(=O)Cc1cccc(F)c1	110013434	AUHDEPBSEPHYLD-IBGZPJMESA-N	310.372	3.399	30	50	DGEA	
CC(C)(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F	405033781	SBMZYZQZGQNMPK-UHFFFAOYSA-N	321.201	3.110	30	50	DGEA	
Cc1c(C#N)c(N2CC[C@@H](c3cc[nH]n3)C2)nc2ccccc12	1857676516	IPSILZGJCOUOPE-CYBMUJFWSA-N	303.369	3.132	30	50	DGEA	
COc1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1	374616	HSHJIBAQZUJVJF-UHFFFAOYSA-N	318.258	3.295	30	50	DGEA	
COc1ccccc1[C@H]1C[C@H](C(F)F)n2ncc(C#N)c2N1	2785004	RDENDGCXKXFYSL-VXGBXAGGSA-N	304.300	3.126	30	50	DGEA	
COc1cccc(CN2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1F	253397285	IRDXWPODGWZPOD-WMZOPIPTSA-N	318.392	3.262	30	50	DGEA	
Cc1cc(C)c(NC(=O)CNc2snc(C)c2C#N)c(C)c1	253415412	OCGQIAVKLHMIRV-UHFFFAOYSA-N	314.414	3.299	30	50	DGEA	
CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC	31719553	NIHCWQXXDBQLAU-BOPFTXTBSA-N	315.329	3.448	30	50	DGEA	
COC(=O)c1ccc([C@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)cc1	642815010	RFXMYRFJZANTGE-ZIAGYGMSSA-N	302.179	3.423	30	50	DGEA	
CCO[C@H]1C[C@@H](N/C(=N/C)N2CCC[C@H]2c2ccsc2)C1	1775985768	MCETXGSUKNRWSQ-ZNMIVQPWSA-N	307.463	3.028	30	50	DGEA	
C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(Cl)cc1	6668768	DZVGAXVRSZEUQZ-BJOHPYRUSA-N	314.776	3.200	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1	113338706	HTMNGFLPBNHVAC-UHFFFAOYSA-N	320.364	3.476	30	50	DGEA	
CCc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)cc1	1430739	NFCBAWPAJAHNGF-OAHLLOKOSA-N	312.413	3.049	30	50	DGEA	
Cc1cc(O)ncc1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328612069	NVQIGHUPNWSAHC-RHSMWYFYSA-N	312.369	3.178	30	50	DGEA	
Cn1ccnc1N1CCC(/N=C(/O)c2csc(Cl)c2)CC1	328753925	NXFHFRIHIIADGH-UHFFFAOYSA-N	324.837	3.109	30	50	DGEA	
Cc1nsc(N2CC[C@H](COCc3ccccc3)C2)c1C#N	241884830	SYDQHUKYHVWRDA-HNNXBMFYSA-N	313.426	3.366	30	50	DGEA	
C=CCc1cc(/C=C2/SC(=O)N(C)C2=O)cc(OCC)c1O	2795127	ISMVVQVSCPGIGX-UKTHLTGXSA-N	319.382	3.186	30	50	DGEA	
N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	20265518	DPKWJKWZGPRUPI-UHFFFAOYSA-N	306.409	3.219	30	50	DGEA	in-vitro
CC(C)(C)OC(=O)CCCN1CCC[C@@]2(CCCCO2)[C@@H]1C#N	366100199	WMGYFSZQGJYMQU-YJBOKZPZSA-N	322.449	3.036	30	50	DGEA	
COc1ccc(/C=C2/COc3c(OC)cccc3C2=O)cc1C#N	173017707	WUVJLVDHCBLJCB-ZROIWOOFSA-N	321.332	3.234	30	50	DGEA	
Cn1cc(C#N)cc1C(=O)Nc1ccccc1CN1CCCCC1	826798865	LWTBCIWPEYQQPO-UHFFFAOYSA-N	322.412	3.135	30	50	DGEA	
CCCC[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H](C2CC2)O1	1616078166	XIZZINKJEFYKNW-ROUUACIJSA-N	312.413	3.368	30	50	DGEA	
CCc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	442627	YXBCZOOHRSDXNN-GZTJUZNOSA-N	322.817	3.215	30	50	DGEA	
CCN1C(=O)/C(=N/Nc2nc3ccccc3s2)c2ccccc21	15724493	JKXJBQJEBZCPQE-XDJHFCHBSA-N	322.393	3.479	30	50	DGEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1	169794726	YLEULUGDUPXKBN-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@@]5(C)[C@@H]3CC[C@@]21C	257358130	RVZJHRJUGAOKET-YROWZSNCSA-N	320.473	3.272	30	50	DGEA	
CCOc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1	444813	ATSHENMGYRADBG-UHFFFAOYSA-N	323.392	3.460	30	50	DGEA	aggregator
COc1ccccc1NC(=O)Cn1c(C)c(C#N)c2ccccc21	4759129	NHYBHSOTSOUJTN-UHFFFAOYSA-N	319.364	3.469	30	50	DGEA	
O=C1C[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	4850599	RKCJLWRNKCTRTJ-JTQLQIEISA-N	320.186	3.060	30	50	DGEA	
Cn1c(C(=O)N2CCC[C@@H](C#N)C2)cc2ccc(Cl)cc21	426582721	BUZVJRKLVLOXBV-NSHDSACASA-N	301.777	3.207	30	50	DGEA	
N#Cc1cccc(-c2ccc(C(=O)N3CCC[C@@H](N)CC3)cc2)c1	426436575	OQJZFFYPMJECQE-LJQANCHMSA-N	319.408	3.179	30	50	DGEA	
N#Cc1cccc(NC(=O)N2CC[C@@]3(C2)OCc2ccccc23)c1	185929898	KYPBGLOZXJEJSA-IBGZPJMESA-N	319.364	3.222	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@@H]2CCOc3ccccc32)N=N1	952880711	HMFDOQAMDIVXCX-AWEZNQCLSA-N	311.385	3.025	30	50	DGEA	
N#Cc1ccc(C[C@H](C#N)C(=O)N2CC3(CCC3)[C@H]2C2CC2)cc1	291946576	QEEXIVHTDQCHRC-QZTJIDSGSA-N	319.408	3.032	30	50	DGEA	
C[C@@H]1C[C@@H](NC(=O)[C@]2(C#N)CC23CCCC3)c2ccccc2O1	295565810	VEKMFCARZLIGSN-ZXYWRSMDSA-N	310.397	3.489	30	50	DGEA	
CN(CCCC1(C#N)CCOCC1)Cc1cc(F)cc(F)c1	225629176	QIEUQLJQAIMFMD-UHFFFAOYSA-N	308.372	3.497	30	50	DGEA	
N#Cc1cc(C(F)(F)F)cc(N2CC[C@H](c3ccncc3)C2)n1	865914500	NCGOAGGTOQSOTP-LBPRGKRZSA-N	318.302	3.361	30	50	DGEA	
C=CCn1cnnc1SCC(=O)Nc1c(C)cc(C)cc1C	4743159	WZKAFNSDQHJVFE-UHFFFAOYSA-N	316.430	3.120	30	50	DGEA	
COc1ccc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1	309679753	YYYBQKWUMWLBNY-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	
Cc1c([C@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(C(N)=O)cc1	71440280	KRSZTVITSBEMLD-CQSZACIVSA-N	320.396	3.123	30	50	DGEA	
C=CCCC(=O)NC[C@H]1Cc2cccc(-c3ccc(C)cn3)c2O1	11838524	GNPZLWLJPGFBLU-MRXNPFEDSA-N	322.408	3.443	30	50	DGEA	
C[C@H]1C[C@@H](C)CN(C[C@@H](C)/N=C(/O)c2occc2CN(C)C)C1	328590164	ZAJMVRHGQCJBQF-QLFBSQMISA-N	321.465	3.012	30	50	DGEA	
CCc1ccc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)s1	328630080	PNDSUOTYXMYULR-UKRRQHHQSA-N	319.430	3.278	30	50	DGEA	
Cc1nsc(N2CCC3(CC2)C[C@H]3CN(C)C2CC2)c1C#N	367349072	RJFUWCPQHCEMIQ-ZDUSSCGKSA-N	316.474	3.024	30	50	DGEA	
COc1ccc(N[C@@H]2CCCN(c3ccc(C#N)cn3)C2)cc1	72167086	UGYVXOQTGMELRX-MRXNPFEDSA-N	308.385	3.043	30	50	DGEA	
N#CCN1CCC(N[C@@H]2CC3(CCC3)Oc3ccccc32)CC1	610813640	NIGBXSTZCGUVBZ-QGZVFWFLSA-N	311.429	3.010	30	50	DGEA	
Cc1cc(C)c2[nH]c(C)c(CC(=O)N3CCC[C@H](C#N)C3)c2c1	91550343	AXGIOWHJKBBKKV-OAHLLOKOSA-N	309.413	3.398	30	50	DGEA	
CC[C@H](CC#N)NCc1nnc(-c2cc3c(s2)CCCC3)o1	408523351	IZGHACCZKBEGTP-GFCCVEGCSA-N	316.430	3.459	30	50	DGEA	
CCc1noc(C)c1N=C(O)N1CCCC[C@@H]1c1ccnn1C	328588261	NAXCKQODVOJCTN-CQSZACIVSA-N	317.393	3.052	30	50	DGEA	
C#CCCC1(CCNC(=O)C2(c3ccccc3C#N)CCC2)N=N1	1875382155	SLYBQSDUOKDVCX-UHFFFAOYSA-N	320.396	3.062	30	50	DGEA	
Cc1cc(Br)cc(C)c1B1OC(C)(C)C(C)(C)O1	642814112	FKMZCJJZTNMHSH-UHFFFAOYSA-N	311.028	3.365	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C	229347	KMNKZDHANDULEP-KRWDZBQOSA-N	311.381	3.136	30	50	DGEA	
C=CCN(c1cc(C2CCNCC2)nc(C)n1)C1CCCC1	67459721	VIVNKOSBGPKVMJ-UHFFFAOYSA-N	300.450	3.187	30	50	DGEA	
Cn1nc(C(F)(F)F)c(C#N)c1Oc1cccc([N+](=O)[O-])c1	1391313	SNCYPGFTYJMROO-UHFFFAOYSA-N	312.207	3.011	30	50	DGEA	
C=CCN(C(=O)Nc1ccc2c(c1)nnn2C)c1ccccc1	471175	OFMZKDOVFDMPIP-UHFFFAOYSA-N	307.357	3.193	30	50	DGEA	
Cc1ccc(S[C@@H](C)C(=O)O/N=C(\N)c2ccccc2)cc1	4832756	DXJSDNIWDJIYTN-ZDUSSCGKSA-N	314.410	3.339	30	50	DGEA	
C[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1	7787674	RNIHJWDPEDAAKB-LBPRGKRZSA-N	317.458	3.169	30	50	DGEA	
O=C(NCc1ccccc1)/C(O)=C/C(=O)c1ccc(Cl)cc1	6660503	KPNOYUZPXJFZSA-YBEGLDIGSA-N	315.756	3.281	30	50	DGEA	
N#Cc1ccccc1N1CCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)CC1	230085993	FFCXQJNTGFHQRG-IAGOWNOFSA-N	323.440	3.033	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1ccc(C#N)cc1	328620426	GZICJKMQOGMHHT-NVXWUHKLSA-N	324.384	3.009	30	50	DGEA	
C=C(C)CN(CC)C(=O)c1ccc(-c2nnc(S)o2)cc1	123314701	LTEAHHJGXJATJA-UHFFFAOYSA-N	303.387	3.064	30	50	DGEA	
CC(C)(C)c1cnc(CC/C(O)=N/CC2(CO)CCCC2)o1	330031885	FLYZHZKXDZFIOD-UHFFFAOYSA-N	308.422	3.414	30	50	DGEA	
Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1	59943	QHABOESTJZLCRZ-UHFFFAOYSA-N	312.394	3.406	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1	218745	JTNMFQBLADRMKN-KRWDZBQOSA-N	307.349	3.171	30	50	DGEA	
OC1(C#CCN2CCCCC2)c2ccccc2-c2ccccc21	1261634	CSYSCFUFWVWQKH-UHFFFAOYSA-N	303.405	3.392	30	50	DGEA	
C=CCNCc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1	67673886	JLSSZXCZLQXDIJ-UHFFFAOYSA-N	301.411	3.033	30	50	DGEA	
N#Cc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1	114656103	VZOAGHRMLRLXBE-UHFFFAOYSA-N	304.140	3.053	30	50	DGEA	
C=C(C)Cc1cccc(C(=O)OC)c1OCc1nnc(CC)o1	408525264	SNCGSGZHMBOKED-UHFFFAOYSA-N	316.357	3.116	30	50	DGEA	
CC[C@@H](NCc1cc(C#CCO)cs1)c1nc(C)c(C)s1	1506403468	PAZXNASJYBVZKD-OAHLLOKOSA-N	320.483	3.406	30	50	DGEA	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1	1651126	PREBVFJICNPEKM-YDWXAUTNSA-N	308.333	3.353	30	50	DGEA	endogenous,in-man
C=CCCC(=O)NC[C@@H](c1ccc(Cl)cc1)n1ccnc1	408518075	SVXIZQBORFICSP-HNNXBMFYSA-N	303.793	3.208	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCc3ccc(OC)cc32)N=N1	952882667	WUSWEJZZXAKTKP-UHFFFAOYSA-N	311.385	3.330	30	50	DGEA	
N#Cc1cccc(-c2n[nH]cc2C(=O)N[C@H]2CCC3(CCC3)C2)c1	2325797777	TWTOZDNPWBLXNH-HNNXBMFYSA-N	320.396	3.401	30	50	DGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1ccccc1	613070	MTEVHBCXPZTLDZ-UHFFFAOYSA-N	317.392	3.180	30	50	DGEA	
CC(C)(C)OC(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1	170004054	MFPNTSFBYVPPSE-UHFFFAOYSA-N	322.185	3.080	30	50	DGEA	
COc1ccc(C(=O)/C(=C/N(C)C)c2ccc(OC)cc2)cc1	169275	ITDZPUDNXYVUGW-QGOAFFKASA-N	311.381	3.489	30	50	DGEA	
COc1ccc(OC)c(/C=C/C(=O)c2c(O)cccc2OC)c1	48057026	IGGNNEJKAJQXOV-VQHVLOKHSA-N	314.337	3.314	30	50	DGEA	
CCC#CCN1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1	91635548	QRTPAQBELKKIQH-UHFFFAOYSA-N	324.468	3.305	30	50	DGEA	
Cc1ccc(N(CCC#N)C(=O)c2cc(N(C)C)ccn2)cc1	189364825	ZTWCHFSDFFEODV-UHFFFAOYSA-N	308.385	3.017	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1[C@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	4686940	AQMBZJFAYLBACQ-XAMZUMDUSA-N	324.424	3.031	30	50	DGEA	biogenic
C=CCN(CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)O)c1	55120588	QOZWEKRIJHNJJP-UHFFFAOYSA-N	321.376	3.130	30	50	DGEA	
CC(NCCCNC1CCCCC1)=C1C(=O)CC(C)(C)CC1=O	100431839	LKHADMSDKKNPKV-UHFFFAOYSA-N	320.477	3.121	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2C[C@@H]2c2ccccc2)cn1	328628588	NXPQHJJTYVFGOF-YLFCFFPRSA-N	311.385	3.010	30	50	DGEA	
C=CCC1(OC)CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1	95519457	IVMJFWHUSWBNOM-UHFFFAOYSA-N	314.389	3.152	30	50	DGEA	
Cc1cc(F)c(Br)cc1NC(=O)N(C)CCC#N	190930098	GGGUGKQRVFYSJI-UHFFFAOYSA-N	314.158	3.274	30	50	DGEA	
Cc1c(NC(=O)c2ccc(Cl)c(C#N)c2)n[nH]c1C1CC1	757925279	FFHYJIKWGMJAOH-UHFFFAOYSA-N	300.749	3.373	30	50	DGEA	
CCCc1n[nH]cc1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328609417	DGPOVTNBJGSZGP-RHSMWYFYSA-N	313.401	3.445	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@@H](O)C[C@H]1c1ccc(F)cc1	339788282	MZGJZJRMETXUSH-GUYCJALGSA-N	300.308	3.149	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3cccnc3)C2)N=N1	952882063	RKVLHFPOPKVHLW-MRXNPFEDSA-N	310.401	3.143	30	50	DGEA	
N#Cc1cccc2cc(OC[C@H]3C[N@@]3Cc3ccccc3)cnc12	1875379067	MNCLGRJHHNEYIU-WZONZLPQSA-N	315.376	3.370	30	50	DGEA	
COc1ccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)cc1	6277689	QZDLPLJUJZSNBU-UHFFFAOYSA-N	319.384	3.236	30	50	DGEA	
N#Cc1ccccc1CN1C[C@H](O)C[C@H]1c1cc(F)ccc1F	246701394	MXNSJQRYPURSHY-QAPCUYQASA-N	314.335	3.144	30	50	DGEA	
Cc1nc2c(C#N)cnn2c2c1CCN2Cc1cccc(Cl)c1	1396333	UMFKDWTXGOMOJG-UHFFFAOYSA-N	323.787	3.126	30	50	DGEA	
C=CCC1(C(=O)N2CCC(Nc3nccs3)CC2)CCC1	190517453	UBXCFALHIJKLRE-UHFFFAOYSA-N	305.447	3.292	30	50	DGEA	
O=C1CCCC2=C1[C@H](c1cccc3ccccc13)n1ncnc1N2	132914	WEMZOTRQIMNYBC-SFHVURJKSA-N	316.364	3.453	30	50	DGEA	
O=C(Nc1cccc(Cl)c1)ON1C(=O)c2ccccc2C1=O	399164	BYNGKCRYOQTAKB-UHFFFAOYSA-N	316.700	3.100	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(C)c(F)c3)C2)n1	328636007	VHGIYOHKDULOIF-HNNXBMFYSA-N	316.380	3.386	30	50	DGEA	
C=CC[C@H](CC)NC(=O)Nc1ccc(NC(C)=O)cc1OC	408515839	QMJUWQUPZAAKKP-LBPRGKRZSA-N	305.378	3.130	30	50	DGEA	
O=C(/C=C\c1ccc(Br)s1)c1ccc[n+]([O-])c1	4566669	HDMWWQOFFWFBJM-HYXAFXHYSA-N	310.172	3.040	30	50	DGEA	
COc1ccc(-c2coc3cc(OCC#N)ccc3c2=O)cc1	2418594	DMUVYDGWZSUXBI-UHFFFAOYSA-N	307.305	3.371	30	50	DGEA	biogenic
CC1(C)OB(c2cncc(C(F)(F)C(F)(F)F)c2)OC1(C)C	1857786322	BWAPWBIYCQTARR-UHFFFAOYSA-N	323.070	3.035	30	50	DGEA	
CC(NNc1ccc(Cl)cc1)=C1C(=O)CC(C)(C)CC1=O	2080384078	SMFMLSFISQOLOU-UHFFFAOYSA-N	306.793	3.489	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	3831403	LOUPRKONTZGTKE-FEBSWUBLSA-N	324.424	3.173	30	50	DGEA	world
CN(C)[C@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1	426726732	HZCHOKWUTYQRCW-SFHVURJKSA-N	319.408	3.001	30	50	DGEA	
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCS	604404324	CDRXAEPMAVGUNO-UHFFFAOYSA-N	307.374	3.143	30	50	DGEA	biogenic
Cn1cc(COC(=O)c2cccc(-n3cccc3)c2)cc1C#N	170617228	TWLBLOJAWCDYJW-UHFFFAOYSA-N	305.337	3.044	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C)c(C)c2C)cc1	454177	MFZHANFOIVWJFN-WOJGMQOQSA-N	316.426	3.233	30	50	DGEA	
Cc1ccc2[nH]c3nc(N/N=C/c4cccs4)nnc3c2c1	4611301	RNCYLVLNIHZACU-LZYBPNLTSA-N	308.370	3.322	30	50	DGEA	
N#CCCN(C(=O)Cc1cccnc1)C12CC3CC(CC(C3)C1)C2	133802881	MBKPEPOHWITCHC-UHFFFAOYSA-N	323.440	3.335	30	50	DGEA	
C#CCCC1(CCC(=O)NC2CCN(c3ccccc3)CC2)N=N1	952880479	GKVDKERLXRCHQJ-UHFFFAOYSA-N	324.428	3.127	30	50	DGEA	
Cc1noc2ncc(CN[C@@H]3CCc4cc(C#N)ccc43)cc12	894589489	USJJKQHZJKFUPU-QGZVFWFLSA-N	304.353	3.180	30	50	DGEA	
CCO[C@H]1C[C@H](Nc2nc(SC)ncc2C#N)C12CCCC2	225821537	FWZDTJJKBGWCRT-STQMWFEESA-N	318.446	3.220	30	50	DGEA	
C=CCc1cccc(Cl)c1OCCCCN1CCN(C)CC1	20653257	MUDSLXWNGAQEOJ-UHFFFAOYSA-N	322.880	3.475	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc(OC)o1	65430790	XUNQOOWWWUBFET-UHFFFAOYSA-N	301.342	3.125	30	50	DGEA	
CCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	405004179	ARYPRRVFLGRJOK-UHFFFAOYSA-N	303.211	3.115	30	50	DGEA	
N#Cc1ncccc1N1CCC(C(F)(F)F)(C(F)(F)F)C1	290495693	CXMCSYKRCYYAQE-UHFFFAOYSA-N	309.213	3.274	30	50	DGEA	
N#Cc1ccc(N2CCC(Nc3cc(F)ccc3C#N)CC2)nc1	1472683127	SSVNPPZTFCMEIM-UHFFFAOYSA-N	321.359	3.045	30	50	DGEA	
C=CCOc1cccc(NS(=O)(=O)Cc2ccc(F)cc2)c1	12343925	HSTFBOGJACYSFQ-UHFFFAOYSA-N	321.373	3.332	30	50	DGEA	
C=CCN(C)C(=O)Nc1ccnc(Sc2ccccn2)c1	157323936	GVIHFGGFHXYGMD-UHFFFAOYSA-N	300.387	3.278	30	50	DGEA	
Cc1cc(O)c(O)cc1C(=O)NC1(c2cccc(C#N)c2)CCC1	2325804633	ASSATLJFQVVUDF-UHFFFAOYSA-N	322.364	3.087	30	50	DGEA	
C=CCOc1ccc(Cl)cc1/C=C1/SC(=S)NC1=O	2966865	YHWRPTNDJULNKW-YRNVUSSQSA-N	311.815	3.394	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N(C)Cc2cc(CC)no2)c1	55283462	REFWUPIMJRNOLV-UHFFFAOYSA-N	314.385	3.464	30	50	DGEA	
COC[C@H](C)N(Cc1cccc(F)c1)Cc1c[nH]c(C#N)c1	952988474	RKNUCVLWICODJV-ZDUSSCGKSA-N	301.365	3.063	30	50	DGEA	
N#Cc1cc2cccnc2nc1N[C@H]1CCOC2(CCCC2)C1	596165480	LCOMIFLEUDIKJP-HNNXBMFYSA-N	308.385	3.405	30	50	DGEA	
C=CCNCc1cc(Br)cc(OC)c1OCC	10474995	ATSOKHBNQYLNMP-UHFFFAOYSA-N	300.196	3.132	30	50	DGEA	
N#Cc1cnc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cn1	121766403	BOFSTISOIWSJBN-UHFFFAOYSA-N	319.343	3.262	30	50	DGEA	
Cc1nc(O)c(/C(O)=N/[C@@H](c2cccs2)C2CC2)nc1C	329105064	OGJUUDHYXLFWCX-GFCCVEGCSA-N	303.387	3.316	30	50	DGEA	
C=CC[C@@H](CN1CCOC[C@H]1c1noc(C)n1)c1ccccc1	1616041453	SCXPZGWGDZGWNE-IRXDYDNUSA-N	313.401	3.111	30	50	DGEA	
Cc1cccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])c1	65997	LYWKWNWIGLGLJA-MHWRWJLKSA-N	314.370	3.224	30	50	DGEA	
C=CCOc1cc(OCOC)cc2c1C(=O)c1ccccc1C2=O	5248436	JBBMAZVLCICBJX-UHFFFAOYSA-N	324.332	3.010	30	50	DGEA	
Cc1ncc(C(=O)NC[C@H]2CCCc3ccccc32)cc1C#N	1875294352	FVZLDMSDHZDDFN-OAHLLOKOSA-N	305.381	3.112	30	50	DGEA	
C[C@@H]1CCC[C@H](N[C@H]2CCN(c3sccc3C#N)C2=O)[C@@H]1C	246628651	ZGFOGIHPARNPOB-UXOAXIEHSA-N	317.458	3.139	30	50	DGEA	
C=CCC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1	20534759	NPYNMPBIXAUHAN-UHFFFAOYSA-N	304.296	3.081	30	50	DGEA	
COc1ccc(C(=O)C2CCN(c3cc(C#N)ccn3)CC2)cc1	283443518	DBVAZUDUZZIAGK-UHFFFAOYSA-N	321.380	3.061	30	50	DGEA	
C[C@H](NC1(CNC(=O)C(C)(C)C#N)CCCC1)c1ccccc1	264644853	YQNMKIODCSHLLN-HNNXBMFYSA-N	313.445	3.316	30	50	DGEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1	4029960	SKTAHPCCLORHHM-XBXARRHUSA-N	314.337	3.314	30	50	DGEA	biogenic,in-vitro
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCCOc2c(F)cccc21	278894189	XQZCVIKJADNVGV-FVQBIDKESA-N	319.376	3.137	30	50	DGEA	
Cc1cccc(-c2noc(Cn3nc(C#N)c4ccccc43)n2)c1	170594229	ZWZIQUKROJYXHI-UHFFFAOYSA-N	315.336	3.315	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)ccc2OC)C1=O	1143620	NATIHYNRUBIDGB-XYOKQWHBSA-N	307.758	3.018	30	50	DGEA	
CSc1nc2n(n1)[C@H](c1cccs1)C1=C(CCCC1=O)N2	13124624	VFTFJXCHCZRMJW-GFCCVEGCSA-N	318.427	3.084	30	50	DGEA	
CC1(C)OB(c2ccc(NC(=O)c3ccccc3)cc2)OC1(C)C	169982582	BRERQYZGASSZJR-UHFFFAOYSA-N	323.201	3.238	30	50	DGEA	
COC(=O)c1ccc([C@@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)cc1	642790311	RFXMYRFJZANTGE-UONOGXRCSA-N	302.179	3.423	30	50	DGEA	
C/C(=N\Nc1cnnc2ccccc12)c1ccc2n[nH]cc2c1	1875255271	FXXYQYYUWOLCQJ-RGVLZGJSSA-N	302.341	3.342	30	50	DGEA	
N#Cc1ccc(NCc2cccc(Br)c2F)cn1	690524344	HSRJLJOCBZYGJC-UHFFFAOYSA-N	306.138	3.467	30	50	DGEA	
CC(C)(C)OC(=O)N1CC/C(=C\c2cnc3[nH]cc(C#N)c3c2)C1	2325802103	HWOAVEZXNXNUER-WUXMJOGZSA-N	324.384	3.459	30	50	DGEA	
COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CC#N	6277724	ZEJNUFNLUMEPPM-UHFFFAOYSA-N	314.366	3.362	30	50	DGEA	
Cc1c(C#N)c(N2CC[C@H](c3cc[nH]n3)C2)nc2ccccc12	1857676519	IPSILZGJCOUOPE-ZDUSSCGKSA-N	303.369	3.132	30	50	DGEA	
N#Cc1ccc(CCC(=O)Nc2nc3ccc(F)cc3[nH]2)cc1	488912433	RRMVUUGODQNGCP-UHFFFAOYSA-N	308.316	3.145	30	50	DGEA	
N#Cc1c(Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12	5886381	QUYUSYKRTLHZPF-UHFFFAOYSA-N	301.302	3.050	30	50	DGEA	
Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12	3085280	MRUZMCSBIVJNFI-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
N#Cc1ccc2c(c1)N(Cc1ccccc1F)C(=O)[C@H]1CCCN21	1386635	DMHTXJVOEFWBJA-QGZVFWFLSA-N	321.355	3.213	30	50	DGEA	
CC1(C)OB(c2ccc(COCc3ccccc3)o2)OC1(C)C	299738105	XUYHDNKYPGGOKU-UHFFFAOYSA-N	314.190	3.296	30	50	DGEA	
O=S(=O)(/N=C/c1ccc(Br)cc1)c1ccccc1	437273	MVBMAIIRXQBOKX-XNTDXEJSSA-N	324.199	3.257	30	50	DGEA	
CN1CCC(C#CC(O)(c2ccccc2)c2ccccc2)CC1	16134210	MBKPZXKCWLKVFC-UHFFFAOYSA-N	305.421	3.268	30	50	DGEA	
O=C1Nc2ccccc2/C1=N\Nc1cccc(C(F)(F)F)c1	6476387	AQODFOUEMAVOGJ-UHFFFAOYSA-N	305.259	3.474	30	50	DGEA	
N#C[C@@H]1CC[C@H](N2CCC[C@@H](c3n[nH]c(-c4ccccc4)n3)C2)C1	328830131	KKNMMNLQXBIRAE-OIISXLGYSA-N	321.428	3.343	30	50	DGEA	
C=CCn1c(SCC(=O)OC)nnc1-c1cccc(Cl)c1	6731174	JDKNSYGNGCFGQV-UHFFFAOYSA-N	323.805	3.050	30	50	DGEA	
C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Oc1ccc(F)cc1F	2893023	ABKPCJYZQKKXBD-OLZOCXBDSA-N	322.307	3.182	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C3=CCCCCC3)C2)n1	328612299	OICNCFVUPZEYFU-OAHLLOKOSA-N	316.405	3.155	30	50	DGEA	
CC/C=C(\C)[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	135912526	ZGELXJGFVSYQGG-POYLSSSMSA-N	324.384	3.179	30	50	DGEA	
CCOc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1	2791607	XWMYZQCIKAMTSH-LZYBPNLTSA-N	312.345	3.219	30	50	DGEA	
COc1cc(Br)c(CC#N)c(Br)c1	393109	YVCFWKNDKJRZOJ-UHFFFAOYSA-N	304.969	3.286	30	50	DGEA	
C=CCN(CC#Cc1ccccc1)Cc1ccccc1C(=O)O	55402130	ALXWKRABCSVEOB-UHFFFAOYSA-N	305.377	3.425	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1C[C@H](C)O[C@@H](c2ccsc2)C1	253420729	LFHMJGDQAHKKEE-LCGIIJARSA-N	321.442	3.018	30	50	DGEA	
N#CCC1(CS(=O)(=O)Oc2ccc3ccccc3c2)CC1	241124287	JGYNVPBMZGGGFL-UHFFFAOYSA-N	301.367	3.242	30	50	DGEA	
CC(C)c1ccc([C@@H](C)NC(=O)Nc2nn(C)cc2C#N)cc1	610560834	ACOAREIALMUEFN-GFCCVEGCSA-N	311.389	3.298	30	50	DGEA	
N#C[C@@H]1CCCC[C@H]1NC(=O)C1(c2ccc(F)cc2)CCC1	598079243	VUJFQIUGMLPGPI-XJKSGUPXSA-N	300.377	3.446	30	50	DGEA	
N#Cc1cnccc1COC(=O)[C@H]1CC[C@@H]1c1ccc(F)cc1	860145853	BWUOJZDDNWTQQV-SJORKVTESA-N	310.328	3.329	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@H](O)C[C@@H]1c1cccc(F)c1	343733726	DILITJNQHSJAAN-QZTJIDSGSA-N	314.335	3.144	30	50	DGEA	
COc1ccc(NC(=O)/C(O)=C/C(=O)c2ccc(C)cc2)cc1	100755226	KJKBOUFOQWACFL-BOPFTXTBSA-N	311.337	3.267	30	50	DGEA	
C#Cc1ccc(CN(CCO)Cc2ccc(SC)cc2)cc1	55326489	UVBPAWJJQOSRDC-UHFFFAOYSA-N	311.450	3.384	30	50	DGEA	
COc1ccc(OC)c(-c2cc(-c3ccco3)nc(N)c2C#N)c1	67850581	BBACEAMRDWXFPN-UHFFFAOYSA-N	321.336	3.480	30	50	DGEA	
CCOC(=O)c1cc(Br)cc(C(F)F)c1C#N	263623409	HEBGLFISDLCZLN-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
Cc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21	5102487	KULYUUFYCHGOON-LSHDLFTRSA-N	315.380	3.472	30	50	DGEA	
COc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1	4865729	OCUOJWCVAXLICN-OQLLNIDSSA-N	300.343	3.091	30	50	DGEA	
O=C(OCC#Cc1cccc(Cl)c1)C1CC(n2ccnc2)C1	2325781150	PYOLEWPNPGKUDT-UHFFFAOYSA-N	314.772	3.083	30	50	DGEA	
CC(C)(C#N)c1ccc(-c2cncc(C(=O)N3CCCC3)n2)cc1	97173178	YRRZIQWLQZUPND-UHFFFAOYSA-N	320.396	3.181	30	50	DGEA	
C=CC[C@H](C(=O)Nc1ccc2c(c1)OCC(=O)N2)c1ccccc1	186979760	IAKJKQDWHCLMNS-HNNXBMFYSA-N	322.364	3.316	30	50	DGEA	
C=CCN1C(=O)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O	15011142	FGORJPPWPWYPEA-LCYFTJDESA-N	319.382	3.235	30	50	DGEA	
C=CCC1(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)CCCC1	825797467	XKVFOSUENYMPEI-AWEZNQCLSA-N	322.449	3.249	30	50	DGEA	
C#CCCC1(CC(=O)N(C)[C@@H](C)Cc2ccccc2OC)N=N1	2325900213	PIENUQGCFBXJIM-AWEZNQCLSA-N	313.401	3.050	30	50	DGEA	
N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCCCC2	3582673	PRJPOUQGLQPCCK-UHFFFAOYSA-N	317.458	3.313	30	50	DGEA	
Cc1ccc(N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)nc1	328623118	IWPTVHWKNPJART-NVXWUHKLSA-N	311.385	3.494	30	50	DGEA	
Cc1ccc([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2N(C)C)cc1	95527198	MJEAIDADDMVFKS-LEWJYISDSA-N	319.452	3.396	30	50	DGEA	
CCc1cc(Br)ccc1B1OC(C)(C)C(C)(C)O1	642814434	IVMWFBWQBOCRGY-UHFFFAOYSA-N	311.028	3.311	30	50	DGEA	
CC1(C)OB(c2cc(F)ccc2OCC(F)(F)F)OC1(C)C	200258214	OCWZJDZEQHSSMJ-UHFFFAOYSA-N	320.091	3.066	30	50	DGEA	in-vitro
N/C(=N\OC(=O)c1ccccc1-c1ccccc1)c1ccncc1	5013721	ISCRXEQYCZIFPR-UHFFFAOYSA-N	317.348	3.226	30	50	DGEA	
C/C(=N/OCCSC(=N)N)c1ccc(Cl)c(Cl)c1	5282407	SPPAEEIDPHMWJG-APSNUPSMSA-N	306.218	3.361	30	50	DGEA	
CCCC(=O)C1=C(SCC)CC(C)(C)[C@H](C(=O)OC)C1=O	287416	BUBCOZDKXIXSCP-ZDUSSCGKSA-N	312.431	3.151	30	50	DGEA	
C[C@@H](C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1cccs1	328641830	YBMGVPVFIHFTOI-CORIIIEPSA-N	319.430	3.319	30	50	DGEA	
CC1(C)CCC(C/N=C(/O)C[C@@H]2CCCS(=O)(=O)C2)CC1	328982626	YPDVLAFGDWCCMR-AWEZNQCLSA-N	315.479	3.374	30	50	DGEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@@H]2CCCO2)c1	95104	XPZPMQJWSFIUPI-INIZCTEOSA-N	302.418	3.433	30	50	DGEA	
CN(C)Cc1ccc(F)c(-c2ccc3c(C#N)c(N)[nH]c3c2)c1	1875355911	GRLWZOYXIMBFRU-UHFFFAOYSA-N	308.360	3.489	30	50	DGEA	
N#Cc1cccc(-c2n[nH]cc2C(=O)N[C@@H]2CCC3(CCC3)C2)c1	2325797778	TWTOZDNPWBLXNH-OAHLLOKOSA-N	320.396	3.401	30	50	DGEA	
Oc1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)c(O)c1	4713090	INTAJBYYLKHNCA-RGVLZGJSSA-N	306.325	3.001	30	50	DGEA	
C=CCN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1	20160948	KQRHYCQBHSHQAN-UHFFFAOYSA-N	320.845	3.499	30	50	DGEA	
CC1(C)OB(c2cn[nH]c2-c2cccc(Cl)c2)OC1(C)C	170004778	SEJXLMNHDYYWMC-UHFFFAOYSA-N	304.586	3.029	30	50	DGEA	
CC(C)(C)c1nc2c(C#N)c(-c3ccc4c(c3)OCO4)ccn2n1	4050882	XWMPTKHESCYICL-UHFFFAOYSA-N	320.352	3.294	30	50	DGEA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(C#N)c[nH]1	299799090	XFHAMLHGGPDRNT-IBGZPJMESA-N	307.397	3.326	30	50	DGEA	
C=CCn1ncc(CN2CCC(C#N)(c3ccccc3)CC2)c1C	820505248	FRXGKHCUUWWZSQ-UHFFFAOYSA-N	320.440	3.435	30	50	DGEA	
COC(=O)[C@@H](CB1OC(C)(C)C(C)(C)O1)Cc1ccccc1	198145552	HXUREWBKGGLFKY-CQSZACIVSA-N	304.195	3.111	30	50	DGEA	in-vitro
Cc1nc(N(C)CCN(C)C2CCCC2)c(C#N)c(C)c1C	1529178873	SFLAFZQLGOIOGP-UHFFFAOYSA-N	300.450	3.189	30	50	DGEA	
CCCCN1C(=N)[C@@]2(C#N)[C@@H](CCC)[C@@H](CC)[C@H]1C2(C#N)C#N	205632503	UKTZBCUTMRGKSZ-LDDOYCOJSA-N	311.433	3.448	30	50	DGEA	
CC#CC(=O)NCCc1csc(-c2ccccc2Cl)n1	1875363043	AIEXZICFPAXMCQ-UHFFFAOYSA-N	304.802	3.146	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3cc(C)oc3C)C2)n1	328629536	OXPDBTJAQNYYGQ-HNNXBMFYSA-N	302.378	3.148	30	50	DGEA	
Cn1cc(C#N)cc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1	81052175	QGCSDMAYYCAQQW-DLBZAZTESA-N	307.397	3.353	30	50	DGEA	
C=CCOc1cccc(/C=N/NC(=S)NC2CCCCC2)c1	4210599	MULIWJCSUWXYMN-QGOAFFKASA-N	317.458	3.382	30	50	DGEA	
CCOC(=O)/C=C(\C)NN=C(c1ccccc1)c1ccccc1	4336511	YWPZHGWESJVRTM-CCEZHUSRSA-N	308.381	3.496	30	50	DGEA	
CCc1ccccc1NC(=O)C(=O)CC(=O)/C=C/c1ccccc1	5317146	XAIVEJWYEZRNTL-OUKQBFOZSA-N	321.376	3.429	30	50	DGEA	
CCc1nnc(C[C@@H]2CC[C@H](NCc3ccc(C#N)c(C)c3)C2)o1	1775957589	CJKXNUNCHDKVIW-PBHICJAKSA-N	324.428	3.313	30	50	DGEA	
Cc1cccc([C@H](C#N)C(=O)c2ccc(-c3ncc[nH]3)cc2)n1	2325860130	YNTWJVRXTALPKB-HNNXBMFYSA-N	302.337	3.270	30	50	DGEA	
COc1nccc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1C#N	65393745	BWVDAVNZHAPQEO-AWEZNQCLSA-N	323.396	3.022	30	50	DGEA	
COc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)OCO3)c1	6490577	GHSGVKQCGCFKTI-ZZXKWVIFSA-N	312.321	3.329	30	50	DGEA	biogenic,in-vitro
Cc1ccc([C@@H](CCO)n2cc(-c3cccc(C#N)c3)nn2)cc1	92022716	XQPRCFSGDIMBAO-LJQANCHMSA-N	318.380	3.097	30	50	DGEA	
C=CCn1c(COc2ccccc2OC)nc2ccccc2c1=O	11117758	YYQHNOVRZUOOQX-UHFFFAOYSA-N	322.364	3.170	30	50	DGEA	
OC1=N[C@@H](/C(O)=N/Cc2noc(-c3cccs3)n2)CCCC1	328594433	JPYDMBBDFWLWPI-SECBINFHSA-N	320.374	3.154	30	50	DGEA	
COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1	344816	BXIQSSYWDJBGQJ-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
CCCNc1ccc(C#N)cc1NC(=O)CN1[C@@H](C)CC[C@H]1C	345765695	KIIUASCBODBQFR-OKILXGFUSA-N	314.433	3.191	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)C1(C#N)CCOCC1	328627984	NGPGGVCMVFMTHI-LBPRGKRZSA-N	319.430	3.148	30	50	DGEA	
COc1ccccc1O[C@H]1CCCN(c2cccnc2C#N)C1	291267127	ZLSYCNXOLKOFMZ-AWEZNQCLSA-N	309.369	3.010	30	50	DGEA	
C[C@H]1SCCN(C(=O)c2cc(C#N)c[nH]2)[C@@H]1c1ccccc1	177869530	SRFAQIRICCQKAC-WBMJQRKESA-N	311.410	3.205	30	50	DGEA	
C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)C1=CCCCC1	820723335	BMEGYMDRXDNWHB-ZDUSSCGKSA-N	301.386	3.021	30	50	DGEA	
Cc1cc(C(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cc(O)n1	170068067	LURGHCVEMNJENF-IRXDYDNUSA-N	321.380	3.008	30	50	DGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2)cc1	19138457	ACLNHPNGRJDJAN-INIZCTEOSA-N	307.349	3.203	30	50	DGEA	
CCN(CC)c1ccc(/C=N/[C@@H]2CN(C(C)C)C[C@H]2C)c(O)c1	246293217	UTJCCVZLJRITEY-OYABHWKLSA-N	317.477	3.386	30	50	DGEA	
Cc1cccc(NC(=O)CSc2nc(C)cc(C)c2C#N)n1	6755450	DMISRYAXPPNUIL-UHFFFAOYSA-N	312.398	3.004	30	50	DGEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1cccc2[nH]ccc12	328621628	HXPNRZCAKMREOO-HOTGVXAUSA-N	324.384	3.219	30	50	DGEA	
N#Cc1ccsc1NC(=O)c1ccn(-c2ccccc2F)n1	122962887	QXLUKSLRIDHBGY-UHFFFAOYSA-N	312.329	3.197	30	50	DGEA	
CC(C)C1=CC[C@@H](C)C/C1=N\NS(=O)(=O)c1ccccc1	43762035	RHFUMKYBMMRBAL-PHODEOQFSA-N	306.431	3.333	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2C[C@H](OCC)C23CCCC3)N=N1	952881672	PJNCJAHLAZSQLS-CABCVRRESA-N	317.433	3.196	30	50	DGEA	
C=CCOc1ccccc1CNCCc1ccc2n[nH]cc2c1	2325825648	YKKOHSMWUPNAIY-UHFFFAOYSA-N	307.397	3.460	30	50	DGEA	
N#Cc1ccc(-n2cc(-c3ccc([C@@H]4CCCN4)cc3)nn2)cc1	2325857662	KRSXZGHJVWRBRN-SFHVURJKSA-N	315.380	3.230	30	50	DGEA	
N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1	318446087	OWZQPKJOGIRRQU-JQHSSLGASA-N	302.393	3.213	30	50	DGEA	
N#Cc1ccc(CN2CC[C@@H]3CNC[C@@H]3CC2)c(C(F)(F)F)c1	595895177	FALMGWUOUXTXLR-OKILXGFUSA-N	323.362	3.008	30	50	DGEA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)CCc1ccc(C#N)cc1	156971069	UFKAMWODNHDYNW-KRWDZBQOSA-N	322.412	3.195	30	50	DGEA	
C[C@@H]1O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H]1O[C@@H]1C	116273176	AJMBUNCOYKPKKJ-FBXFSONDSA-N	314.172	3.102	30	50	DGEA	
N#Cc1cc(F)c(N2C[C@H](O)C[C@H]2c2cccc(F)c2)c(F)c1	253417101	SJSFEJUZELHKNY-CJNGLKHVSA-N	318.298	3.288	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)NC[C@@H]1CCCN1CC	96133741	CMVKMPUAOYDOFH-HNNXBMFYSA-N	317.433	3.247	30	50	DGEA	
COc1ccc(CC/N=C\c2ccc([N+](=O)[O-])cc2)cc1OC	2895801	LMBMXYXQVBPKHJ-PDGQHHTCSA-N	314.341	3.274	30	50	DGEA	
CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl	4143835	VIPKXHCROMIAJR-LLVKDONJSA-N	319.788	3.349	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCOc2c(F)cccc21	278894190	XQZCVIKJADNVGV-VNQPRFMTSA-N	319.376	3.137	30	50	DGEA	
C=CCCC(=O)N[C@@H]1CCCN(CCCc2ccccc2)C1	12573707	UFBMQGOQJRQUTO-GOSISDBHSA-N	300.446	3.166	30	50	DGEA	
C=CCN1CC[C@@H](N2CCC(c3ccccc3)CC2)CCC1=O	200598989	AVNGLBWESCJXJX-IBGZPJMESA-N	312.457	3.433	30	50	DGEA	
CN(C)CCCNc1oc(/C=C/c2cccs2)nc1C#N	4840723	PRPMJBIEADEWPY-VOTSOKGWSA-N	302.403	3.142	30	50	DGEA	
Cc1ccc(NC(=O)C2=C3Nc4ccccc4N3CCC2=O)cc1	100318673	VIDGNEAGPCPFDI-UHFFFAOYSA-N	319.364	3.050	30	50	DGEA	
C=CCSc1ccc(Cl)cc1C(=O)N1CCN(C)CC1	25557581	LCQSIZFPHDYBJU-UHFFFAOYSA-N	310.850	3.006	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@]1(C)CCCS1	328635950	VEXCCSNOHPCRNE-XPKDYRNWSA-N	323.462	3.223	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)CCc1ccco1	328613632	SXBKVVUGRSZFGB-YOEHRIQHSA-N	317.389	3.049	30	50	DGEA	
CCCc1occc1C(=O)N1CCC[C@]2(CCCCO2)[C@@H]1C#N	253430238	IMYFLPHDCPLAGY-FUHWJXTLSA-N	316.401	3.300	30	50	DGEA	
CC(=O)[C@@H]1C[C@H](C(=O)Nc2cc(C#N)cn2C(C)(C)C)C1(C)C	126729930	GCPVQMPMEAOXHI-UONOGXRCSA-N	315.417	3.305	30	50	DGEA	
C=CCn1ncc(-c2nc3c(C)nn(-c4ccccc4)c3[nH]2)c1C	48337821	CQRSVYUBRDEYMP-UHFFFAOYSA-N	318.384	3.415	30	50	DGEA	
CC[C@@H](NCC(=O)Nc1ccc(C#N)cc1)c1ccc(OC)cc1	180770911	SFWCXYWOKBNGEW-GOSISDBHSA-N	323.396	3.246	30	50	DGEA	
CC(C)OC(=O)C[C@@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1	184325174	YIWJNYGJNCFJMZ-HNNXBMFYSA-N	320.433	3.041	30	50	DGEA	
CC(C)(C)c1cnc(CCC(=O)Nc2ccc(C#N)c(C#N)c2)o1	193672394	KQIQHAVMGUZQBY-UHFFFAOYSA-N	322.368	3.287	30	50	DGEA	
Cc1nnc(C[C@@H]2CC[C@H](Nc3ccc(Cl)c(C#N)n3)C2)o1	952890944	OHGKYPQPYOBSDR-MNOVXSKESA-N	317.780	3.121	30	50	DGEA	
C=CCOc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1	2292605	XVFMQMDAFLMMJO-IBGZPJMESA-N	323.392	3.295	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1nc(O)c2ccccc2n1	67726588	YFIAQBUFRMSMBO-CHWSQXEVSA-N	309.369	3.071	30	50	DGEA	
Cc1c([C@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(O)c(O)c1	71764328	QILOKUSVHSRHKY-GFCCVEGCSA-N	309.369	3.436	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@H](C)c2cccs2)cnn1C	328613118	QUCCIOWTTSNJFO-RIEGTJTDSA-N	319.430	3.380	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)c2c[nH]nc2[C@@H]2CCOC2)c(C)o1	328641472	XXUWOEGUEKQVEE-CMPLNLGQSA-N	303.362	3.189	30	50	DGEA	
N#Cc1cccnc1Nc1ccccc1OC[C@H]1C[N@]1CC1CC1	1875383743	AIEGOXCMELYMAM-MWTRTKDXSA-N	320.396	3.170	30	50	DGEA	
CCc1cccc2c(C#N)cn(CC(=O)NCc3ccccc3)c12	479803	SOGMEZPJXZUELT-UHFFFAOYSA-N	317.392	3.392	30	50	DGEA	
COc1ccc(Nc2nc(C(F)(F)F)nc(C)c2C#N)cc1	502639	BVKJLZIZSWDLHR-UHFFFAOYSA-N	308.263	3.428	30	50	DGEA	
CC(C)Cn1cc(N=C(O)[C@H]2CCC(O)=N2)c(C(F)F)n1	328905147	JWFKFCXTOUNQGB-MRVPVSSYSA-N	300.309	3.184	30	50	DGEA	
C=CCCC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1	11948322	MWRAHPIXQUQDRY-QGZVFWFLSA-N	322.408	3.023	30	50	DGEA	
C=C(Cl)CN1CCC[C@@H](c2ncc(Br)cn2)C1	952994250	NNJFEXPQWBGNOJ-SNVBAGLBSA-N	316.630	3.171	30	50	DGEA	
C(=N/OC1CCCC1)\c1ccc(OCCN2CCCC2)cc1	1875256486	RRCRNVSOPUHPFN-XDJHFCHBSA-N	302.418	3.454	30	50	DGEA	
CC[C@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CCC2	4035557	BGKKGNYGEGSUJV-GXTWGEPZSA-N	313.397	3.475	30	50	DGEA	
Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1[N+](=O)[O-]	4831571	CYFAAOKVTJAJJO-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
C=CCOc1ccc(NC(=O)COc2ccccc2OC)cc1	8723232	INGXIJQXRDSSOR-UHFFFAOYSA-N	313.353	3.278	30	50	DGEA	
Cc1nsc(NCc2cccc(N3CCCC3=O)c2)c1C#N	225817445	JJVUOYMCPFAWLI-UHFFFAOYSA-N	312.398	3.062	30	50	DGEA	
C=CCC1(C(=O)NC[C@@H](C)Oc2cccc(F)c2)CCOCC1	424700801	WSLPZPIFZAZBCN-CQSZACIVSA-N	321.392	3.082	30	50	DGEA	
OC1=Nc2cc(/C(O)=N/C3CCC4(CC3)CC4)cnc2OC1	329944404	IKFHBFURXOMIBI-UHFFFAOYSA-N	301.346	3.089	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N[C@@H]1CCO[C@@H]1C1CC1	253397112	DZQRYUZDLYFBCX-IAGOWNOFSA-N	300.402	3.494	30	50	DGEA	
Cc1[nH]nc2c1[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2	12311214	GKEYTFDKZJPLCV-OAHLLOKOSA-N	308.385	3.314	30	50	DGEA	
N#Cc1ccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)cc1	299740673	BAIWQBXMZDDSQZ-WMZOPIPTSA-N	324.355	3.205	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)[C@@H]2CCCCCN2C)cc1	820530616	NCQAOWGDRZNGJA-KRWDZBQOSA-N	302.418	3.454	30	50	DGEA	
C=CCC[C@H](CO)NCc1cccc(F)c1OCC(F)(F)F	641759985	KWEMSSXLRIOWKM-GFCCVEGCSA-N	321.314	3.184	30	50	DGEA	
C=CCc1cc(Cl)ccc1OCCOCCn1ccnc1	12343952	SXWLKANDFIKZPC-UHFFFAOYSA-N	306.793	3.361	30	50	DGEA	
C#Cc1cccc(N(Cc2ccccc2)Cc2nccc(N)n2)c1	135182484	GLGVGIBRFHTJQG-UHFFFAOYSA-N	314.392	3.247	30	50	DGEA	
CC(O)=Nc1ccc(CC/N=C(/O)C(C)(C)c2cnc[nH]2)cc1	328594436	JUNDFXMVAWHADU-UHFFFAOYSA-N	314.389	3.494	30	50	DGEA	
CCN1CC[C@@H](N(C)C(O)=Nc2cccc(C#N)c2C)C[C@H]1C	331207638	VCHRGUNTOKSQKL-CZUORRHYSA-N	314.433	3.217	30	50	DGEA	
COc1ccc2c(c1)CC[C@H]([C@H]1CCC(=O)[C@@]1(C)CC=O)C2=O	252516512	SZHLXKSGZMPRPE-MDZRGWNJSA-N	314.381	3.015	30	50	DGEA	
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2	183154	GCADTYLJGLGURF-UHFFFAOYSA-N	313.364	3.342	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)N1CCC[C@H](Nc2ccccc2)C1	253432641	MDJZFTHYMFTYMY-HNNXBMFYSA-N	309.369	3.176	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2ccccc2C)cc1	239235243	VQMNSCHXBWACCK-UHFFFAOYSA-N	324.409	3.433	30	50	DGEA	
C=CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12152942	YOFYCECJSVAXGC-OAHLLOKOSA-N	308.381	3.053	30	50	DGEA	
O=C(CCc1ccccc1)ONC(=O)c1ccc(Cl)cc1	204671	ZOGPJTLZDCGKGZ-UHFFFAOYSA-N	303.745	3.161	30	50	DGEA	
C/C(=N/NC(N)=S)c1cccc(OCc2ccccc2C)c1	22204049	FTQJCITXBSBABA-UYRXBGFRSA-N	313.426	3.131	30	50	DGEA	
N#Cc1c(CN2CC[C@H](C3CCOCC3)C2)cn2ccccc12	374356880	IAQYPMGSKXLUIC-INIZCTEOSA-N	309.413	3.059	30	50	DGEA	
COc1cccc(N2CCC(N3CCC[C@](C)(C#N)C3)CC2)c1	670459781	MQPCFIKCZOXTPF-LJQANCHMSA-N	313.445	3.290	30	50	DGEA	
N#CCC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1	170598983	VQBQOAFZOPXGPF-UHFFFAOYSA-N	312.300	3.001	30	50	DGEA	
N#CCc1ccc(NC(=O)COc2ccccc2Cl)cc1	37203	AKBWRKSSKGXXDY-UHFFFAOYSA-N	300.745	3.424	30	50	DGEA	
Cc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)n1	4826631	MFCBPTCRFKWHMZ-VIZOYTHASA-N	305.725	3.101	30	50	DGEA	
Cn1cc(/C(O)=N/CC2CCC(C)(C)CC2)c([C@H]2CCOC2)n1	328643859	YZXYNLZVFTZVJX-AWEZNQCLSA-N	319.449	3.445	30	50	DGEA	
N#Cc1cccc(NC(=O)c2ncn(-c3ccc(Cl)cc3)n2)c1	252511289	ZWYKPLFCKRYQKK-UHFFFAOYSA-N	323.743	3.045	30	50	DGEA	
Sc1nnc(COc2ccccc2)n1/N=C/c1ccccc1	5998836	WIMFCFWDUQGEKM-GZTJUZNOSA-N	310.382	3.028	30	50	DGEA	
C#CCn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	14095667	BVQYIKOOYOFLQS-HNNXBMFYSA-N	315.376	3.190	30	50	DGEA	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F	4312217	SRQUQJKZZBHFDR-OAHLLOKOSA-N	311.312	3.034	30	50	DGEA	
CC(C)OCCCNC(=O)c1cccc(-c2ncccc2C#N)c1	426546168	LJMYILWIDOYUSY-UHFFFAOYSA-N	323.396	3.165	30	50	DGEA	
CC(=NN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	244633397	GCFMQHIGQGENPQ-UHFFFAOYSA-N	314.820	3.281	30	50	DGEA	
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	257345497	WSCUHXPGYUMQEX-VFXRYEDXSA-N	302.414	3.058	30	50	DGEA	
COc1cccc(N2CCC(N3CCC[C@@](C)(C#N)C3)CC2)c1	670459780	MQPCFIKCZOXTPF-IBGZPJMESA-N	313.445	3.290	30	50	DGEA	
COC1(CNc2cc(C(F)(F)F)ccc2C#N)CCOCC1	1616034270	IAURKBIMJDFPKR-UHFFFAOYSA-N	314.307	3.185	30	50	DGEA	
Cc1[nH]c(=NC(=O)c2cc(Cl)ccc2Cl)ccc1C#N	1875316750	DZACGQUUYFJJLQ-UHFFFAOYSA-N	306.152	3.243	30	50	DGEA	
N#Cc1ccc(C2(NCc3c(F)cccc3[N+](=O)[O-])CC2)cc1	2325829605	NUYMZOXHUXGPFG-UHFFFAOYSA-N	311.316	3.384	30	50	DGEA	
C=CCn1cc(CN(C)Cc2cc(-c3cccnc3)no2)c(C)n1	55089833	NRNLUAAOQMIWFE-UHFFFAOYSA-N	323.400	3.060	30	50	DGEA	
Cc1ccc(C#N)c(NC[C@@H](O)c2ccc(OC(C)C)cc2)n1	161469869	CPSBSNMZOXJVHO-QGZVFWFLSA-N	311.385	3.194	30	50	DGEA	
Cc1cc(NC(=O)c2cccc(Cl)c2Cl)nn1CCC#N	348825142	FTLDMNHCEHBVSX-UHFFFAOYSA-N	323.183	3.664	30	50	DGEA	
C#CCNC(=O)c1ccc(N[C@@H](CC)c2ccc(OC)cc2)nc1	267194641	HXUQJLMZXRIFDU-KRWDZBQOSA-N	323.396	3.016	30	50	DGEA	
C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1	2832998	KZGJJBRVZYHZGR-NBVRZTHBSA-N	321.376	3.495	30	50	DGEA	
Cc1c(C#N)c([N+](=O)[O-])nn1Cc1cccc(C(F)(F)F)c1	4820511	RVNCREHGUKFGEH-UHFFFAOYSA-N	310.235	3.039	30	50	DGEA	
CCC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2F)c1	4840906	NMDRLHOEXIDVQF-UHFFFAOYSA-N	311.316	3.298	30	50	DGEA	
O=[N+]([O-])c1cccc(/C=N\Nc2nc3ccccc3s2)c1O	4997270	OLWXICCVUSOLMJ-NVNXTCNLSA-N	314.326	3.356	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(C2CCCCC2)[C@H]1c1ccc(F)cc1	6671900	NJDKFOKMCRBASE-INIZCTEOSA-N	317.360	3.443	30	50	DGEA	
CN(C)N1C(=O)[C@](CCC#N)(c2ccccc2)c2ccccc21	71767483	FDEKYFNAHRLOSY-LJQANCHMSA-N	305.381	3.100	30	50	DGEA	
CCc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)n1	1940196426	LATHAPBRGWMZGD-UHFFFAOYSA-N	318.380	3.418	30	50	DGEA	
COc1ccc(OCc2nnc(C3(C#N)CCCCC3)o2)cc1	1615542060	PNUARUUWRBWIEH-UHFFFAOYSA-N	313.357	3.383	30	50	DGEA	
C=CCC(O)(CC=C)CNC(=O)c1oc2c(F)cccc2c1C	12574046	DSOFRFBNIRBJOO-UHFFFAOYSA-N	317.360	3.493	30	50	DGEA	
COc1ccc(-c2nnc(NCc3ccc(C#N)s3)o2)cc1	128832146	DOORXFQYNIIQDT-UHFFFAOYSA-N	312.354	3.290	30	50	DGEA	
CC(C)COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl	242554651	MRMMYXDUWNKDJM-UHFFFAOYSA-N	311.618	3.069	30	50	DGEA	
CC[C@H](CC#N)NC(=O)[C@@H](C)CC(=O)c1ccc(Cl)cc1	183899622	OSSNLJYNTHGXFN-SMDDNHRTSA-N	306.793	3.357	30	50	DGEA	
CC[C@H](C)C(=O)Nc1ccccc1NC(=O)c1cc(C#N)cn1C	952974046	AEQZSPNWCFRMEQ-LBPRGKRZSA-N	324.384	3.134	30	50	DGEA	
C#C[C@H](CCC)NC(=O)Cc1csc(-c2ccsc2)n1	170611595	SWRCYUNTKLUCEF-GFCCVEGCSA-N	304.440	3.332	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3cccc(C)c3)CC2)cc1	19834192	QGMSXNMLJGFDAB-RCCKNPSSSA-N	307.441	3.455	30	50	DGEA	
Cc1ccc(CC/C(O)=N/[C@H]2CCCO[C@@H]2c2cnn(C)c2)o1	328645515	ZSXYGYJZIGWRRU-DOTOQJQBSA-N	317.389	3.131	30	50	DGEA	
C=CCn1cc(CNCc2nc3cc(C)c(C)cc3[nH]2)c(C)n1	55401857	GUUVUVLGGAALCW-UHFFFAOYSA-N	309.417	3.160	30	50	DGEA	
COc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@H]4[C@@H]23)cc1	254791197	QZRAZJPLWWPGSQ-HENZOVJNSA-N	315.369	3.056	30	50	DGEA	
CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169743284	HSJNIOYPTSKQBD-UHFFFAOYSA-N	319.210	3.333	30	50	DGEA	in-vitro
C[C@H](C#N)CN(C)C(=O)c1csc(N(C)c2ccccc2)n1	599140751	AUKUJCUCIBLICA-GFCCVEGCSA-N	314.414	3.143	30	50	DGEA	
COc1ccc(N/C(=C\C(=O)c2ccc(C)cc2)C(=O)O)cc1	2333159	LUMALXCSHXOCJM-WJDWOHSUSA-N	311.337	3.267	30	50	DGEA	
C=CCn1c(C)nnc1SCC(=O)Nc1c(C)cccc1C	6742114	OBFOOSCDOPKNRD-UHFFFAOYSA-N	316.430	3.120	30	50	DGEA	
COc1cc2c(c(OC)c1)[C@@H](c1ccccc1C#N)CC(=O)N2	65382472	HEUYWVQYCGEXNN-CQSZACIVSA-N	308.337	3.050	30	50	DGEA	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)Nc1cc(C#N)ccn1	277876014	MSKOWCYUCVGULI-CFVMTHIKSA-N	301.390	3.266	30	50	DGEA	
CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccncc1	4902959	LDZXBKDDJDCMTF-KRWDZBQOSA-N	304.353	3.309	30	50	DGEA	
Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C	67673132	CFEOFGOAOLVNIP-BLLLJJGKSA-N	322.387	3.341	30	50	DGEA	
CCCc1ncc(N=C(O)[C@@H]2CC(c3ccccc3)=NO2)cn1	328589333	SSCLGPISUHNMDW-HNNXBMFYSA-N	310.357	3.210	30	50	DGEA	
Cc1nc2ccccn2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	4002925	YFIXKMRGCWOODH-JXMROGBWSA-N	307.309	3.447	30	50	DGEA	
CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccncc2)CC(=O)O3)C1=O	217861079	GADIJRDZARNNBO-CYBMUJFWSA-N	321.332	3.392	30	50	DGEA	biogenic
Cc1ccsc1/C=N/n1c(-c2ccccn2)n[nH]c1=S	13115263	WOMHHGKUEHXHFL-OVCLIPMQSA-N	301.400	3.255	30	50	DGEA	
Cc1nsc(NCc2cnn(Cc3ccccc3)c2)c1C#N	253415399	AJQWXQVOLLWMMW-UHFFFAOYSA-N	309.398	3.180	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC(/C=N/[S@](=O)C(C)(C)C)CC1	114079738	OSFSLHGOXVVNSS-HZBHDWBUSA-N	316.467	3.167	30	50	DGEA	
C[C@H](/N=C(/O)c1ccccc1)C(=O)NC1CCC(F)(F)CC1	330556299	ZMFKPSJMLCZMHM-NSHDSACASA-N	310.344	3.074	30	50	DGEA	
Cc1ccc(-c2cc(-c3sc(N)nc3C)nc(N)c2C#N)o1	71753777	MCWASNZQBUITNH-UHFFFAOYSA-N	311.370	3.118	30	50	DGEA	
C#C[C@H](NCc1ccc(-n2cccn2)cc1)c1ccc(F)cc1	408516948	VYGSVVCOSFIZRO-IBGZPJMESA-N	305.356	3.476	30	50	DGEA	
C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1	4472064	IYOUMDYYNDKYGU-FLIBITNWSA-N	305.380	3.274	30	50	DGEA	
N#Cc1csc(C(=O)Nc2c[nH]ccc2=Nc2ccccc2)c1	1164233491	XMKNCOAEMDLRJX-UHFFFAOYSA-N	320.377	3.433	30	50	DGEA	
C#CCCC1(CCC(=O)NCCO[C@H]2CCCC[C@@H]2C)N=N1	1775994913	QQPSSFPSJYPBBR-GJZGRUSLSA-N	305.422	3.054	30	50	DGEA	
C=CCc1cc(OC)ccc1OCCOCCN[C@H](C)CC	2822334	CKPMLXUKTSZWTF-OAHLLOKOSA-N	307.434	3.207	30	50	DGEA	
C=CCOc1c(Cl)cc(/C=C2/SC(=N)NC2=O)cc1OC	23128330	COEOFKLMOSYDMB-YRNVUSSQSA-N	324.789	3.052	30	50	DGEA	
C=C(C)CN(C)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1	130874980	AKPUUWVPHZQHJM-UHFFFAOYSA-N	318.402	3.254	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(c3cccnc3)CC2)N=N1	952880238	DONZZMMVZGZCPY-UHFFFAOYSA-N	310.401	3.143	30	50	DGEA	
CC1(C)OB(C2CCN(Cc3cccnc3)CC2)OC1(C)C	1776007536	KHDZYVCQQMNKAW-UHFFFAOYSA-N	302.227	3.140	30	50	DGEA	
COC(=O)C[C@@](C#N)(c1ccccc1)c1cccc(F)c1C#N	1403111	TXDPLENGQVXLCG-GOSISDBHSA-N	308.312	3.070	30	50	DGEA	
Cc1nnc(N2CC[C@](C)(c3ccc(F)cc3)C2)c(C#N)c1C	373645264	RAOVXIPBCVBTEI-SFHVURJKSA-N	310.376	3.272	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1ccsc1	328611473	LTJUGYZXACITLX-JSGCOSHPSA-N	305.403	3.464	30	50	DGEA	
N#Cc1cc(C(=O)NCCOC2CCCCCC2)ccc1F	331395904	BZMNQOFVXQQADJ-UHFFFAOYSA-N	304.365	3.167	30	50	DGEA	
CCOCc1ccc(Nc2ncnc3c2cnn3CCC#N)cc1	1875264726	ZATLGCOCWKDPPA-UHFFFAOYSA-N	322.372	3.020	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cccc3c2O[C@H](C)[C@@H]3C)N=N1	2325890924	DCMZDIPUMZXZAC-QWHCGFSZSA-N	311.385	3.266	30	50	DGEA	
COC1=C(Cl)C(=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]12Cl	2518882	WHUCNLSNDQAHJS-SFYZADRCSA-N	308.375	3.324	30	50	DGEA	
COc1ccc(Cl)cc1NC(=O)O/N=C\c1ccncc1	4795824	GTPXYCXTGDJMFF-MFOYZWKCSA-N	305.721	3.326	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cc(F)cc(F)c1	6820278	HUFAIMLRJGJDSG-GFCCVEGCSA-N	305.324	3.212	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)c(C)o1	328626781	MCLLYXFOLDZEKC-WCQYABFASA-N	317.389	3.200	30	50	DGEA	
CC(C)n1ncc2c1C[C@H](/N=C(/O)CC[C@@H]1CCCO1)CC2	329781038	NBDWYCSIMMKZKW-CABCVRRESA-N	305.422	3.237	30	50	DGEA	
COc1ccc(C#N)cc1CN1C[C@@H](C#N)[C@H](c2ccccc2)C1	366488828	JZASETKJRPKSDI-MOPGFXCFSA-N	317.392	3.306	30	50	DGEA	
Cc1c(CN2CCC[C@H](C(=O)c3ccccc3)C2)cc(C#N)n1C	72457043	FYBSOIBWPCMKPG-KRWDZBQOSA-N	321.424	3.300	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)c(C)o1	328633069	SJGRBACAEVQXJJ-HZUKXOBISA-N	317.389	3.425	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1sc(C)nc1CC(C)C	281219751	DNRQMQOZDIPTSZ-ZFWWWQNUSA-N	322.474	3.361	30	50	DGEA	
N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2ccccc2)cc1	31820866	STZFLWUBNSEQLF-MRXNPFEDSA-N	314.348	3.218	30	50	DGEA	
CCN1CCC[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	215516119	RVFFLTPLKBWCOB-SFHVURJKSA-N	311.473	3.276	30	50	DGEA	
COc1ccc(CN2CC[C@@H](O)c3ccccc3C2)cc1C#N	368322709	CTVQDWXODMMRFK-GOSISDBHSA-N	308.381	3.006	30	50	DGEA	
Cc1ccc(S(=O)(=O)OCCCc2ccccc2F)cc1	145984377	NMVGJRGHQRUWFA-UHFFFAOYSA-N	308.374	3.472	30	50	DGEA	
C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)c2ccn(-c3cccc(C#N)c3)n2)C1	407960260	ZFTIEWRUGWSCOU-RBSFLKMASA-N	322.412	3.251	30	50	DGEA	
N#C[C@H]1C(=O)NC(=S)[C@H](C#N)C12CCC(c1ccccc1)CC2	5946761	NJRIPSAZVRFOTK-DIODGJHASA-N	323.421	3.067	30	50	DGEA	
CC[C@H](/N=C(/O)c1c(C)nn(C)c1C)c1nc2ccccc2[nH]1	330032869	SOLGTPQLWJWRNC-LBPRGKRZSA-N	311.389	3.369	30	50	DGEA	
CCc1ocnc1/C(O)=N/CC(C)(C)N1CCC[C@H](CC)C1	330859853	RNNGUPOUHYFJAC-ZDUSSCGKSA-N	307.438	3.442	30	50	DGEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)C[C@H](O)[C@]12F	257358228	SHJZUHWENQCCJH-DYRALMAWSA-N	320.404	3.150	30	50	DGEA	
COc1ccc(C/C(N)=N/OC(=O)c2ccccc2Cl)cc1	4191419	DIVTZONAQQDOKN-UHFFFAOYSA-N	318.760	3.020	30	50	DGEA	
N#Cc1cnc(N2CCC([C@H]3CCCOC3)CC2)c(Cl)c1	378603154	CMJTULOGNLVWMP-AWEZNQCLSA-N	305.809	3.250	30	50	DGEA	
O[C@H](C#CC(O)(c1ccccc1)c1ccccc1)c1cccnc1	1514925	FCMIIRGURJSQRG-HXUWFJFHSA-N	315.372	3.055	30	50	DGEA	
CC(C)C1(C/N=C(/O)Nc2ccc3ccn(C)c(=O)c3c2)CC1	329110207	GGFMOWNELDCHSP-UHFFFAOYSA-N	313.401	3.301	30	50	DGEA	
COc1cccc([C@H]2C[C@@H](C(F)F)n3ncc(C#N)c3N2)c1	2783866	QMRHCXFYPVQNTB-OLZOCXBDSA-N	304.300	3.126	30	50	DGEA	
CCCCCCCN[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	33353619	DFQSQTDEQOWULR-HNNXBMFYSA-N	306.381	3.018	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccncc1)CCc1c(O)cccc1-2	71762582	ITLIOKJIQAFZGM-UHFFFAOYSA-N	314.348	3.069	30	50	DGEA	
OC1=N[C@H](/C(O)=N/Cc2ccc(O)c3ncccc23)CCCC1	328600751	ZMIOVRWEHZXOLK-ZDUSSCGKSA-N	313.357	3.296	30	50	DGEA	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2c(c1)CCC2	1588266	UKSYIUZBLSLUMS-UDWIEESQSA-N	303.365	3.076	30	50	DGEA	
Cc1nnc([C@H]2CCCN(Cc3cc(C#N)ccc3F)[C@H]2C)o1	886078120	LZEVYWRUVASQCW-NHYWBVRUSA-N	314.364	3.157	30	50	DGEA	
C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1ccccc1C#N	6741538	SYOYFAQPQZYWRL-SNVBAGLBSA-N	302.280	3.242	30	50	DGEA	
Cc1ccc(F)c(N[C@@H](C#N)c2ccc(-n3cncn3)cc2)c1	4108579	FAVXTTOUVMSTPK-KRWDZBQOSA-N	307.332	3.392	30	50	DGEA	
COCCC[C@H]1CCCCN1C(=O)Nc1cccc(C#N)c1	77564700	MDSBQEJEJKNAIG-MRXNPFEDSA-N	301.390	3.371	30	50	DGEA	
N#Cc1ccc(F)cc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	339778591	DTUUBTCIYXZWME-ZWKOTPCHSA-N	314.335	3.144	30	50	DGEA	
COc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1	5639899	BZDSAFICFCVTBP-LICLKQGHSA-N	303.362	3.155	30	50	DGEA	
C[C@@H]1CCCN1C/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328614129	VLWAZIDSHKUWRZ-QGPMSJSTSA-N	302.418	3.205	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCN(c3ccccc3)[C@H](C)C2)N=N1	952880264	DPPBHKSRCBDSKW-MRXNPFEDSA-N	324.428	3.079	30	50	DGEA	
C=CCCc1ccccc1NC(=O)C1CCN(C(=O)C=C)CC1	1875362998	UQFJYCBGXSNOSW-UHFFFAOYSA-N	312.413	3.168	30	50	DGEA	
C[C@H](N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C	328587174	CWELDEDXLIUPFA-CABCVRRESA-N	321.424	3.353	30	50	DGEA	
CC[C@H](NCc1cc(C#CCO)cs1)c1nc(C)c(C)s1	1506403460	PAZXNASJYBVZKD-HNNXBMFYSA-N	320.483	3.406	30	50	DGEA	
CC[C@@H](C#N)NC(=O)c1ccc(Br)c(Cl)c1	130362474	JBQINNLNAFDQMA-QMMMGPOBSA-N	301.571	3.134	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2c3c(c(C)[nH]c2=O)CCCC3)cc1	3984161	CGVSMYHKXVNCGP-FMIVXFBMSA-N	323.392	3.467	30	50	DGEA	biogenic
C=CCNc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1	55360938	OCFPRSBAMFWSPW-UHFFFAOYSA-N	320.396	3.133	30	50	DGEA	
CO[C@@H]1C[C@@H](c2ccccc2)CC[C@H]1Nc1cncc(C#N)n1	420641591	SSWXPGBCSTYKIB-USXIJHARSA-N	308.385	3.111	30	50	DGEA	
CC(C)c1cc(-c2ccccc2OCCN(C)C)c(C#N)c(N)n1	67955739	HVJVMRSZAOYDRQ-UHFFFAOYSA-N	324.428	3.266	30	50	DGEA	
COc1cccc(CN2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1F	253397273	IRDXWPODGWZPOD-AEFFLSMTSA-N	318.392	3.262	30	50	DGEA	
Cn1cccc1[C@H]1CCCN1C(=O)/C=C/c1cccc(C#N)c1	172253478	DMHUVQPLBYDGNZ-QZEKMECESA-N	305.381	3.274	30	50	DGEA	
N#C[C@@H]1C(=O)NC(=S)[C@@H](C#N)C12CCC(c1ccccc1)CC2	5946760	NJRIPSAZVRFOTK-NWPKHEMWSA-N	323.421	3.067	30	50	DGEA	
C#CCCC1(CCC(=O)NCCc2cc3ccccc3o2)N=N1	952879336	DFCZVLPNIUSZBV-UHFFFAOYSA-N	309.369	3.447	30	50	DGEA	
CC(=O)C1=C(C)NC(=S)[C@H](C#N)[C@H]1c1ccc(Cl)cc1	84113	VJJHIILUGHJSKY-TZMCWYRMSA-N	304.802	3.357	30	50	DGEA	
CCOc1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1	467442	KRUIKOLXAJOZBP-CQSZACIVSA-N	313.357	3.203	30	50	DGEA	
C=CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	2894553	DEJUFYCKGJQJSZ-HUUCEWRRSA-N	318.804	3.163	30	50	DGEA	
C[C@H](Cc1cccs1)/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C	328621506	HTLJPMBATBRIRK-UXIGCNINSA-N	319.430	3.147	30	50	DGEA	
N#Cc1c(Cl)nsc1N1CC=C(c2cccnc2)CC1	378524497	BCACSWDKDNHAPZ-UHFFFAOYSA-N	302.790	3.357	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C	257356281	HFFUDTLJYCHNAH-IHSTXPOGSA-N	316.441	3.016	30	50	DGEA	
Cc1ncsc1CCC(=O)NC1(c2cccc(C#N)c2)CC1	298372205	MELSPVNJTCUMDB-UHFFFAOYSA-N	311.410	3.061	30	50	DGEA	
C=CCOc1ccccc1C(=O)N(CC)C[C@@H]1CCCCO1	1506420211	YMPRTAPHMNGUTJ-HNNXBMFYSA-N	303.402	3.283	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)NCc1cnn(C(C)C)c1	55252425	XBLHAYRCDHSIHT-UHFFFAOYSA-N	313.401	3.349	30	50	DGEA	
C=CCc1ccccc1OCCN(C)c1ncnc2oc(C)nc12	55042580	JWZOVHHKIIBHNJ-UHFFFAOYSA-N	324.384	3.170	30	50	DGEA	
CSCC[C@H](/N=C(\O)c1cc(C(C)(C)C)oc1C)C(=O)O	82162335	WFOGPUUAMVNMPS-NSHDSACASA-N	313.419	3.396	30	50	DGEA	
CCOc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1	467443	KRUIKOLXAJOZBP-AWEZNQCLSA-N	313.357	3.203	30	50	DGEA	
CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C#N	4144672	NELBBNFHJUDEQE-VXGBXAGGSA-N	320.414	3.320	30	50	DGEA	
CC1=CC(=O)C=C/C1=N\OC(=O)c1ccc(Br)cc1	4754881	JYYCWZPVKLYPMK-DTQAZKPQSA-N	320.142	3.047	30	50	DGEA	
C=CCC1(C(=O)N2CCCC[C@H](SCC)C2)CCOCC1	424662651	JQYQTCYODWJSKR-HNNXBMFYSA-N	311.491	3.494	30	50	DGEA	
N#CCc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1	38849885	ZAIKRCUERBELGV-UHFFFAOYSA-N	316.364	3.250	30	50	DGEA	
C=C[C@@H]1OCC[C@H]1C(=O)Nc1nc2c(s1)CCCC2(C)C	333658742	GLWADIWFTQSUCZ-MNOVXSKESA-N	306.431	3.287	30	50	DGEA	
C=C(CN(C)Cc1cc(Br)ccc1Cl)C(=O)O	2325852164	UZVGSNJVSNJDEH-UHFFFAOYSA-N	318.598	3.175	30	50	DGEA	
CCOC(=O)c1cc(C#N)c(Br)c(C(F)F)c1	263622823	BFDDTIWVUXNQKK-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C=CCc1cccc(C)c1OCCSc1nc(C)cc(=O)[nH]1	16381762	NRBGADNOOYTTQY-UHFFFAOYSA-N	316.426	3.286	30	50	DGEA	
CCc1nnc([C@H]2CCCN(c3cccc(F)c3C#N)[C@H]2C)o1	1775959413	UNPSIUGBZOBQIO-RYUDHWBXSA-N	314.364	3.415	30	50	DGEA	
COc1ccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)cc1	4746948	UJFKBWSUSXGCLC-KNTRCKAVSA-N	313.353	3.319	30	50	DGEA	
C=CCN(CC=C)C(=O)CN[C@H]1CCC[C@@H]1Cc1ccccc1	170607289	BUODLXGUSCLTDA-MOPGFXCFSA-N	312.457	3.188	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CCC[C@@H]3[C@@H]2CC3(C)C)cc1	6300470	YNDRREKZNJCAKL-OKTHBKQSSA-N	320.458	3.476	30	50	DGEA	
N#Cc1ccc(N2CCC[C@@](O)(C(F)(F)F)CC2)cc1Cl	376753924	ZITJQWKAMPESFY-ZDUSSCGKSA-N	318.726	3.495	30	50	DGEA	
CC[C@@H](NC[C@H](CCO)c1ccccc1)c1cccc(C#N)c1O	863983350	GGDZIHVGTWTYLA-PKOBYXMFSA-N	324.424	3.471	30	50	DGEA	
Cc1ccc(Cl)cc1/N=C(\O)CN1CCC2(CC1)OCCO2	82098392	MSQBOBLAUYAVIK-UHFFFAOYSA-N	324.808	3.075	30	50	DGEA	
CCOC(=O)C1=C(c2ccc(C)cc2)C(=O)c2ccccc2C1=O	290881	POBPSJYKOJENGZ-UHFFFAOYSA-N	320.344	3.391	30	50	DGEA	
COC(=O)c1c(-c2ccccc2)csc1NC(=O)CC#N	6126237	ZFHPMGZUQRNJEW-UHFFFAOYSA-N	300.339	3.054	30	50	DGEA	
CCc1ncc(C(=O)N(CC#Cc2ccccc2)CC(C)C)cn1	55568667	JWDNMHDSUHRDQN-UHFFFAOYSA-N	321.424	3.189	30	50	DGEA	
C=CCN(CC#Cc1ccccc1)C(=O)c1cn2ccsc2n1	65397556	CWXRFYGYZQUQKU-UHFFFAOYSA-N	321.405	3.076	30	50	DGEA	
CC1CCC(C#N)(N(C)C(=O)[C@H](C)Sc2ccncc2)CC1	160007154	CKYMBOXSMLUPSE-UUCFBXCCSA-N	317.458	3.493	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)N=N1	2325890925	DCMZDIPUMZXZAC-STQMWFEESA-N	311.385	3.266	30	50	DGEA	
COc1ccc(F)c(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)c1	71422272	MMCIMWGJSVQOCJ-UHFFFAOYSA-N	308.316	3.345	30	50	DGEA	
CC(=Nc1ccccc1)C1=C(O)[C@H](Cc2ccccc2)NC1=O	254119802	IHXKJZIDPGITHW-INIZCTEOSA-N	306.365	3.332	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)Nc1ccc([N+](=O)[O-])c2ncccc12	408515569	DITORXXQUBTQHY-UHFFFAOYSA-N	322.280	3.168	30	50	DGEA	
Cc1sc(NC(=O)Cc2ccccc2[N+](=O)[O-])c(C#N)c1C	2872653	GAHDGCGXHITCPB-UHFFFAOYSA-N	315.354	3.326	30	50	DGEA	
N#Cc1ccccc1OC1CCC(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)CC1	252476856	CMSQWKJEWRUREX-LINSHTSCSA-N	324.424	3.411	30	50	DGEA	
CC#CC(=O)N[C@@H]1c2cc(Br)ccc2SC[C@H]1C	241719821	QPWFHXWQMOIIOZ-OTYXRUKQSA-N	324.243	3.372	30	50	DGEA	
C=CCN(Cc1ccsc1)C(=O)c1c(C)[nH]c(C(=O)O)c1C	1506410595	MOATWUQTGPKRSL-UHFFFAOYSA-N	318.398	3.220	30	50	DGEA	
CCN(CC)c1ccc(/C=N/c2cccc(C(N)=O)c2)c(O)c1	297513	YIRATXVBHWNIGY-UDWIEESQSA-N	311.385	3.088	30	50	DGEA	
Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1	19419373	FPOJNXYBFPHMSF-XSFVSMFZSA-N	313.832	3.492	30	50	DGEA	
C[C@H]1SCCN(C(=O)c2cc(C#N)c[nH]2)[C@H]1c1ccccc1	177869503	SRFAQIRICCQKAC-MLGOLLRUSA-N	311.410	3.205	30	50	DGEA	
C[C@H]1CC(=NC(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)NO1	765375059	DJJLAOIUYMJASM-ZJUUUORDSA-N	314.307	3.123	30	50	DGEA	
N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1	5904059	ILRCNAQGGFOBCO-NOMGLIDZSA-N	300.745	3.305	30	50	DGEA	
C=CCN[C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl	19315663	SCCMSEQFFLHDBY-LBPRGKRZSA-N	321.635	3.197	30	50	DGEA	
COc1ccc(/C(C)=N\N2CCN(Cc3ccccc3)CC2)cc1	19771335	VDVOCVXSNGDSGT-FXBPSFAMSA-N	323.440	3.237	30	50	DGEA	
NC(=S)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	444948	GSHNTODPHXUNPU-CNHKJKLMSA-N	313.304	3.133	30	50	DGEA	
C=CCn1c(CCNC(=O)Cc2ccccc2)nc2ccccc21	201074	GHEOBLWATOEAQH-UHFFFAOYSA-N	319.408	3.124	30	50	DGEA	
C(=N\CC/N=C\c1ccc2c(c1)COC2)\c1ccc2c(c1)COC2	100442251	CCWUYJVWFWVYRF-KGIZCEIGSA-N	320.392	3.285	30	50	DGEA	
Cc1cc([C@@]2(C=O)CCN(C(=O)OC(C)(C)C)C2)ccc1F	71788828	WQTFZKAGISIZKL-KRWDZBQOSA-N	307.365	3.212	30	50	DGEA	
N#Cc1cccc(C(=O)NCCc2coc(-c3ccccc3)n2)c1	1318263222	WWANVLYBOUZFBG-UHFFFAOYSA-N	317.348	3.186	30	50	DGEA	
O=C1N/C(=N\N=C\c2ccccc2)S/C1=C\c1ccccc1	5042434	GCVQWTGOBQQFAL-DARJFKRNSA-N	307.378	3.281	30	50	DGEA	
C=CCOc1cc(Br)c(CNCC)cc1OC	2885243	KMKICJNJLZNUTK-UHFFFAOYSA-N	300.196	3.132	30	50	DGEA	
CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N	4041065	BIXTYPYXQPLIQX-UHFFFAOYSA-N	322.412	3.496	30	50	DGEA	
N#Cc1cc(CN2C[C@H](O)C[C@@H]2c2cccc(F)c2)ccc1F	343696565	YGHDCSBGDVFMOJ-SJLPKXTDSA-N	314.335	3.144	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)[C@H]1CC[C@@H](C2)N1	71764297	UQLJIIRVFMOJEF-WCQYABFASA-N	316.364	3.298	30	50	DGEA	
O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccc(O)cc1	59216	DSVRCADKJVDLGL-RGVLZGJSSA-N	316.316	3.176	30	50	DGEA	
C=CCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2	2978321	INRNSZNJMTUKMO-LBPRGKRZSA-N	300.387	3.357	30	50	DGEA	
C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1ccccc1-c1ccccc1	132324542	RNHCWBNNPKCXAJ-AWEZNQCLSA-N	321.380	3.053	30	50	DGEA	
C=CC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@@H]5[C@H]6[C@H]7[C@H]1[C@@H]32	257357932	QUZXCQHUXLDRGT-ISCRAPIESA-N	300.445	3.406	30	50	DGEA	
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N(C)C1(C#N)CCCCC1	170632199	YDFUSFAXXTWTHM-IKGGRYGDSA-N	317.477	3.324	30	50	DGEA	
CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2cccs2)cc1	17056207	JRZZJVHOVVHPEZ-WJDWOHSUSA-N	322.455	3.259	30	50	DGEA	
N#Cc1cc(C#N)c(SCc2ccc(Cl)cc2)nc1N	19852708	HUDCUFXNLPGPLN-UHFFFAOYSA-N	300.774	3.353	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2c2ccncc2)N=N1	952880790	IIYFODQVDUAGLM-KRWDZBQOSA-N	322.412	3.491	30	50	DGEA	
N#Cc1cc(Br)cnc1N[C@H](CN)C1CCCCC1	261600683	PWJGVGKFSRGVGG-CYBMUJFWSA-N	323.238	3.035	30	50	DGEA	
N#Cc1ccc(N2CCC([C@H](C#N)c3ccccc3)CC2)nc1N	2325775525	BSWOVNSQNWTNME-QGZVFWFLSA-N	317.396	3.059	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3C[C@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C	205488881	XFBUZQAUNLRYCT-ZOPVDROMSA-N	312.409	3.104	30	50	DGEA	
C(#Cc1ccccc1)CN(Cc1nc(-c2ccco2)no1)C1CC1	65404380	IBWGBTYWZSMLMU-UHFFFAOYSA-N	319.364	3.346	30	50	DGEA	
CCN1C[C@H](C)N(C/C(O)=N/Cc2ccc(Cl)cc2)[C@H](C)C1	328593634	QVWQHUDFASOVDJ-OKILXGFUSA-N	323.868	3.211	30	50	DGEA	
CC(C)c1nc([C@@H]2CCCN2/C(O)=N/C2CC(F)(F)C2)no1	330244465	KFUNJVZHCVURQP-JTQLQIEISA-N	314.336	3.042	30	50	DGEA	
CCN(CC)c1ccc(/C=N/[C@H]2CN(C(C)C)C[C@@H]2C)c(O)c1	129363446	UTJCCVZLJRITEY-WLJAYZHCSA-N	317.477	3.386	30	50	DGEA	
N#Cc1cccc([C@@H]2CN(Cc3ccccc3C#N)CCO2)c1	371290539	DCGXFBDETATMJN-IBGZPJMESA-N	303.365	3.003	30	50	DGEA	
COc1cccc(OCC2CCC2)c1B1OC(C)(C)C(C)(C)O1	169822420	DWMOBGHHUVYDIW-UHFFFAOYSA-N	318.222	3.173	30	50	DGEA	in-vitro
C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](OCC)C23CCCC3)N=N1	952881678	PJNCJAHLAZSQLS-HUUCEWRRSA-N	317.433	3.196	30	50	DGEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NCCCN(C)C)c1	2919869	VRXJMWBAXZMPIG-UHFFFAOYSA-N	303.450	3.206	30	50	DGEA	
Cc1c(C#N)c([N+](=O)[O-])nn1Cc1cccc(Cl)c1Cl	4811193	JYVORWNTGSCYBT-UHFFFAOYSA-N	311.128	3.327	30	50	DGEA	
CCCCc1n[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12	170007327	MXPTUQIDLGMAAX-UHFFFAOYSA-N	300.211	3.205	30	50	DGEA	
N#Cc1cnc(N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cn1	124357159	WMCXXKARXONTKH-UHFFFAOYSA-N	321.359	3.353	30	50	DGEA	
CCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O	169806801	UDTFFDVXHQBUTE-UHFFFAOYSA-N	306.211	3.260	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)c2cn(C)c3ccccc23)N=N1	2325892859	KZGIGNQWABQDTG-UHFFFAOYSA-N	308.385	3.497	30	50	DGEA	
CCCCOc1ccc(/C=N/Nc2cc(OC)ncn2)cc1	4947137	ZVEUTSNILAENDJ-YBFXNURJSA-N	300.362	3.110	30	50	DGEA	
C=C(C)[C@@H](NC(=O)N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(F)c(F)c1	248562487	OBILFSXQMBRRBT-MSQAHXEGSA-N	322.355	3.201	30	50	DGEA	
CC(=O)N1CCCC[C@@H]1C1=CCCN(Cc2cccc(C#N)c2)C1	65384292	NOMGQTNDCLEJNF-HXUWFJFHSA-N	323.440	3.091	30	50	DGEA	
COc1ccc(Cn2ccc(-c3ccccc3)c(C#N)c2=O)cc1	1398225	MVZQBGUKZVQQIX-UHFFFAOYSA-N	316.360	3.444	30	50	DGEA	
CN=[S@@](C)(=O)c1cccc(N=C(O)[C@@H]2CCCCC(O)=N2)c1	328598344	LOIMBJFSIYYROM-XMHCIUCPSA-N	323.418	3.260	30	50	DGEA	
CC[C@@H]1OCCC[C@@H]1C(O)=Nc1cccnc1-c1cnn(C)c1	330281009	TZUCNPYZYVWTGX-ZFWWWQNUSA-N	314.389	3.275	30	50	DGEA	
N#C[C@@H]1CCC[C@@H](Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)C1	193109355	VUWYCGWMGNQLEK-XYPHTWIQSA-N	313.401	3.298	30	50	DGEA	
N#Cc1ccccc1COc1ccc(Br)cc1CO	469973	LYDMHOVHOOXGRP-UHFFFAOYSA-N	318.170	3.392	30	50	DGEA	
CC[C@H](C#N)NC(=O)c1ccc(Br)c(Cl)c1	130362707	JBQINNLNAFDQMA-MRVPVSSYSA-N	301.571	3.134	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1	1117245329	WEMRZLGHOCWTOR-AWEZNQCLSA-N	303.369	3.214	30	50	DGEA	
CCN(CC)Cc1cc(C(=O)N2CCC(C)(C#N)CC2)c(C)o1	221184217	JRGBZCSQXZPRHG-UHFFFAOYSA-N	317.433	3.196	30	50	DGEA	
Cc1cccc(OCC[N+]2C(=O)C(=NO)c3cc(C)cc(C)c32)c1	343516844	BTPCETCPXAGCLL-UHFFFAOYSA-N	324.380	3.181	30	50	DGEA	
CC#CC(=O)N[C@H]1CCCc2c1cnn2-c1cccc(C)c1C	12478342	NGFJLCWWOWJMOJ-INIZCTEOSA-N	307.397	3.006	30	50	DGEA	
CN(C)CCn1ccc2ccc(-c3ccc(N)c(C#N)c3)cc21	1875356288	NTURASPPZBALSD-UHFFFAOYSA-N	304.397	3.324	30	50	DGEA	
Cc1nc2ccccc2nc(C)c1=NOCc1ccccc1C#N	94327	VIZAGXSHIWJTMO-UHFFFAOYSA-N	316.364	3.151	30	50	DGEA	
CC(C)c1nocc1CN[C@H]1CCC[C@@H]1C1(C#N)CCOCC1	2325773873	QKBTZOLQMGOKGK-HOTGVXAUSA-N	317.433	3.377	30	50	DGEA	
Cc1nnc(C/C(O)=N/[C@@H]2CC(C)(C)Oc3cc(F)ccc32)o1	328588876	YDJTVFXHEHAIEX-GFCCVEGCSA-N	319.336	3.319	30	50	DGEA	
N#Cc1c(N)c(Br)cc(Br)c1Cl	31829453	ROOKMZHFHQKARJ-UHFFFAOYSA-N	310.376	3.319	30	50	DGEA	
CC(C)n1ccnc1C1CCN(C(=O)c2ccc(C#N)cc2)CC1	91907276	ICKSFWFFRBBZTQ-UHFFFAOYSA-N	322.412	3.355	30	50	DGEA	
CNc1ccccc1CN1CCO[C@H](c2cccc(C#N)c2)C1	1615571819	PFVURGPNGXSNQJ-IBGZPJMESA-N	307.397	3.173	30	50	DGEA	
C(#CCn1c2ccccc2c2ccccc21)CN1CCOCC1	19774489	SWZWQRQOHGSIJL-UHFFFAOYSA-N	304.393	3.130	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2ccoc2C)cn1	328635938	VEFKCFXGOASORY-LSDHHAIUSA-N	303.362	3.029	30	50	DGEA	
N#CCCn1nc(-c2ccc(Cl)cc2)c2c(c1=O)CCCC2	6333469	CWBIBLRLCHMKAP-UHFFFAOYSA-N	313.788	3.356	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc(F)c1F	6820286	PIERTKPBYJLFON-SNVBAGLBSA-N	305.324	3.212	30	50	DGEA	
CC(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1	131054	LCXBMHUNLBPPKY-WOJGMQOQSA-N	302.399	3.208	30	50	DGEA	
Cc1cc(C(=O)Cn2ccc(C)c(C#N)c2=O)c(C)c(C)c1C	163851824	XMSYVDUSPDRCCW-UHFFFAOYSA-N	308.381	3.145	30	50	DGEA	
C=CCc1ccccc1OC[C@@H](O)Cn1cnc2ccccc21	105139	GKVBMVAEJOZUBN-INIZCTEOSA-N	308.381	3.205	30	50	DGEA	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c(C)c1	617575	VXRINQYMJLHNRY-UHFFFAOYSA-N	314.410	3.479	30	50	DGEA	
C=CCc1cc(OC)ccc1OCCOCCNCCCC	4845479	RBPQYAHUYDWXHJ-UHFFFAOYSA-N	307.434	3.209	30	50	DGEA	
Cc1cc([C@@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)c(C)o1	328635499	UWNYLAMGHCDAHK-AXAPSJFSSA-N	317.389	3.425	30	50	DGEA	
COc1ccc(CN2CC[C@H](O)c3ccccc3C2)cc1C#N	368322710	CTVQDWXODMMRFK-SFHVURJKSA-N	308.381	3.006	30	50	DGEA	
C=C(C)CNC(=O)Nc1ccc(C(=O)NCC(C)C)cc1C	156930459	XLOVFGZVTXOYIF-UHFFFAOYSA-N	303.406	3.078	30	50	DGEA	
C=CCCC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1	14990807	GXUSCAXTIRIFJE-MRXNPFEDSA-N	322.408	3.443	30	50	DGEA	
CCN(CC)Cc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1	169956028	IMTUNIYOSPVFSO-UHFFFAOYSA-N	323.673	3.481	30	50	DGEA	
COc1cccc(/C(C)=N/N2CCN(c3ccccc3)CC2)c1	5494478	YZJKZTDSEJXIFF-CAPFRKAQSA-N	309.413	3.241	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2cccc(N3CCCC3=O)c2)N=N1	952882301	UGYXUKZASZAXJD-UHFFFAOYSA-N	324.384	3.108	30	50	DGEA	
CC[C@@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CCC2	4035556	BGKKGNYGEGSUJV-TZMCWYRMSA-N	313.397	3.475	30	50	DGEA	
O=C(C(=Cc1ccncc1)C(=O)c1cccnc1)c1cccnc1	4531804	WDYPDOVXRPDKHG-UHFFFAOYSA-N	315.332	3.021	30	50	DGEA	
CCSC1=N/C(=C\c2cccc(OC)c2OC)C(=O)S1	4755332	HOEHXPWKCJNQNG-NTMALXAHSA-N	309.412	3.427	30	50	DGEA	
CC[C@@H](C)Oc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4916488	IKNNAUUEXMBMCX-IUODEOHRSA-N	313.397	3.475	30	50	DGEA	
COC(=O)[C@@H](C)c1cccc(N=C(O)[C@H]2CCCCC(O)=N2)c1	328600580	YTKURHGTGWNSKQ-SMDDNHRTSA-N	318.373	3.450	30	50	DGEA	
CC#CC(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1CC	408515914	OOZZRBGXQLVTDT-UHFFFAOYSA-N	321.302	3.415	30	50	DGEA	
CC[C@@H](C)n1nc(C(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1C	871072351	JVSMHIVDMDSWTN-SNVBAGLBSA-N	322.372	3.163	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)s1	228830	UAYKWJVPIZXBGS-MRXNPFEDSA-N	317.410	3.197	30	50	DGEA	
O[C@H](C#CC(O)(c1ccccc1)c1ccccc1)c1ccco1	255856	AKIHPGPMNNBBBU-GOSISDBHSA-N	304.345	3.253	30	50	DGEA	
COc1nc(N)c(C#N)c(-c2ccc(Cl)c(Cl)c2)c1C#N	22064482	PQJBYJGBXDBZGQ-UHFFFAOYSA-N	319.151	3.390	30	50	DGEA	
C=CCOc1ccccc1CN(CC)C(=O)C(C)(C)COC	55403558	FXWOAXXBTQHTRH-UHFFFAOYSA-N	305.418	3.273	30	50	DGEA	
COc1ccnc(CN2CCC(C#N)(c3ccccc3)CC2)c1	243893147	AOLDTZUDWABRMD-UHFFFAOYSA-N	307.397	3.148	30	50	DGEA	
c1ccc(N/N=C2\CCCc3nn(-c4ccccc4)nc32)cc1	5009643	WIQJTWDSJXFKQL-CAPFRKAQSA-N	303.369	3.420	30	50	DGEA	
CC[C@H](C/N=C(/O)N1CCCCO1)Oc1ccccc1Cl	328681326	CKVIYGMSTKKALB-GFCCVEGCSA-N	312.797	3.439	30	50	DGEA	
N#Cc1c(CNc2ccc(Cl)c(C(N)=O)c2)cn2ccccc12	446644590	NGBQHWRGIRWFAQ-UHFFFAOYSA-N	324.771	3.175	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C	4857098	GYNZLFANCLWAPV-KBPBESRZSA-N	316.401	3.125	30	50	DGEA	
N#CCc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1	9694928	LIXXBXBCHIPFDI-UHFFFAOYSA-N	320.801	3.348	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N(CC)Cc2nccn2C)c1	55575672	WLCBKSWYLXYUEP-UHFFFAOYSA-N	313.401	3.037	30	50	DGEA	
C=C(C)C[C@H](C)C(=O)N1CCCCCCNC(=O)[C@H]2CCC[C@H]21	606445702	LJGQKFHPUBSXDN-YESZJQIVSA-N	320.477	3.276	30	50	DGEA	
Cc1ccc(Cl)cc1S(=O)(=O)N(C1CC1)C1(C#N)CCC1	616169881	VJQPHWZZZCFHOG-UHFFFAOYSA-N	324.833	3.248	30	50	DGEA	
CCc1nc2cc(NC(=O)c3ccc(C#N)nc3)ccc2n1CC	952979906	SKPQTSWYDNOBSF-UHFFFAOYSA-N	319.368	3.138	30	50	DGEA	
COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC	17052376	HORVIDXMQQVQAS-RUDMXATFSA-N	313.353	3.191	30	50	DGEA	
CCSc1cccnc1C(=O)NCC1CCC(C#N)CC1	451446493	PWHXBKSESKOLAN-UHFFFAOYSA-N	303.431	3.253	30	50	DGEA	
C#CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@@]2(c2cccnc2)C3)CC1	2325768121	LNVBDPOZXIPFLS-QRFRQXIXSA-N	308.425	3.011	30	50	DGEA	
C=C(C)Cn1cc(Oc2ccccc2)c(=O)c(C(=O)OCC)c1	55359481	JPEZADHLNOODDN-UHFFFAOYSA-N	313.353	3.393	30	50	DGEA	
COc1cccc(OC)c1-c1cc(C2CCC2)nc(N)c1C#N	71747404	GQNUFJUASDXOCY-UHFFFAOYSA-N	309.369	3.487	30	50	DGEA	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OC[C@H]3CO3)ccc12	11765976	OEBAJLGILFNILF-INIZCTEOSA-N	322.360	3.470	30	50	DGEA	biogenic
CCc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12	19337968	GKQDVPMTFGYFTA-UHFFFAOYSA-N	322.393	3.126	30	50	DGEA	
CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccccc2C(C)(C)C#N)C1	888079304	VGXZPUZEEJSDEU-NVXWUHKLSA-N	324.428	3.173	30	50	DGEA	
N#Cc1cc(NC(=O)Cc2cccnc2)ccc1C(F)(F)F	225509696	BYBNXRZZMVRQCS-UHFFFAOYSA-N	305.259	3.153	30	50	DGEA	
CCn1cc(-c2cc(-c3cccc(C)c3)nc(N)c2C#N)cn1	67880800	PXOXCCZHIQDMDY-UHFFFAOYSA-N	303.369	3.394	30	50	DGEA	
C=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1	5631234	BFQCSMZNMWCUFX-UHFFFAOYSA-N	301.415	3.371	30	50	DGEA	
C[C@@H]1CCO[C@H]1C(=O)N[C@H](C#N)c1cc(Cl)cc(Cl)c1	245305007	HMLKMQMADSYQRP-BZHVJNSISA-N	313.184	3.099	30	50	DGEA	
N#C[C@@H](NC(=O)c1cc(-c2ccccc2)[nH]n1)C1CCCCC1	176590042	DQDYWVFGWWWVBG-QGZVFWFLSA-N	308.385	3.279	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H](c2nccs2)C2CC2)N=N1	2325892296	IDCADRJCINYXDO-ZDUSSCGKSA-N	302.403	3.066	30	50	DGEA	
O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O	4733624	GXHGAHVWGLLXOX-FNORWQNLSA-N	304.143	3.446	30	50	DGEA	
CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1	319459	PUDAVCOWIIQGCB-UHFFFAOYSA-N	302.355	3.316	30	50	DGEA	
C[C@@H]1CN(c2oc(/C=C/c3cccs3)nc2C#N)C[C@@H](C)O1	4867975	LSAQEJONECZWTM-IEVRTODYSA-N	315.398	3.392	30	50	DGEA	
CC#CC(=O)N[C@@H](C)c1ccc(OCCC(C)C)c(OC)c1	282643962	GUYJSWDMIBGERT-AWEZNQCLSA-N	303.402	3.321	30	50	DGEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	239654201	BMWSXRANLKYJBC-QDEZUTFSSA-N	300.402	3.266	30	50	DGEA	
O=C1c2ccccc2N[C@@H](c2ccco2)N1/N=C/c1ccco1	271434	DHYOXIWFGKAZBE-YCPFAOKUSA-N	307.309	3.473	30	50	DGEA	
C#CCCN(Cc1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]	4754451	ZWEGWVPGWGTFCW-UHFFFAOYSA-N	308.337	3.261	30	50	DGEA	
COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(C)o1	4954688	RKAQYFFEAXPORC-BQYQJAHWSA-N	302.286	3.313	30	50	DGEA	
CCN(CCOc1ccc(F)cc1)C(=O)c1cccc(C#N)c1	55196326	SEFIQFNEQWRFTL-UHFFFAOYSA-N	312.344	3.238	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)CCc1ccnn1C	328632153	RQUMKWVWMMUKBI-GFCCVEGCSA-N	318.446	3.194	30	50	DGEA	
N#Cc1ccc(C[C@H](C#N)C(=O)N2CC3(CCC3)[C@@H]2C2CC2)cc1	291946571	QEEXIVHTDQCHRC-MSOLQXFVSA-N	319.408	3.032	30	50	DGEA	
COc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OC	95586969	DTUCHVRTWHBOKV-UHFFFAOYSA-N	306.325	3.262	30	50	DGEA	
Cc1nc2ccc(Cl)cn2c1CN1CCC[C@@](C)(C#N)C1	670459255	HPMFIAZISXIQPS-INIZCTEOSA-N	302.809	3.422	30	50	DGEA	
C[C@H]1[C@H](C)C[C@@H](C)CN1C(=O)c1ccn(-c2cccc(C#N)c2)n1	407960258	ZFTIEWRUGWSCOU-KFWWJZLASA-N	322.412	3.251	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(C)n2nc(C)cc2n1	1615697673	OKUIBAUWZBZVOX-ZFWWWQNUSA-N	310.401	3.081	30	50	DGEA	
CCOc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]	5068599	HERYJIAZNJTVAV-UHFFFAOYSA-N	308.297	3.480	30	50	DGEA	
CCCc1nnc(/N=C(\O)CN2CCc3ccccc3C2)s1	19852633	XIIIESFJKVFPIR-UHFFFAOYSA-N	316.430	3.137	30	50	DGEA	
Clc1ccc2[nH]c(N/N=C/c3ccc4c(c3)OCO4)nc2c1	8553443	LDMHLYBIISWVES-REZTVBANSA-N	314.732	3.391	30	50	DGEA	
C=CCc1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)[nH]c1=O	9288052	VBZQCNZCJKNEFN-UHFFFAOYSA-N	321.384	3.110	30	50	DGEA	
C=C(C)COc1ccccc1CNCc1ccc(C(=O)NC)cc1	65462136	JIOOMAYMJXRCIQ-UHFFFAOYSA-N	324.424	3.291	30	50	DGEA	
Cc1cnn(CC(O)=Nc2ccccc2N2C[C@H]3CC[C@H]2C3)c1	329865832	UMOKUUJHAZVTEK-GJZGRUSLSA-N	310.401	3.468	30	50	DGEA	
C[C@@H](CC#N)NC(=O)CC[C@@H](O)c1ccc(C(C)(C)C)cc1	253404653	OMDWAFZKHBRROT-XJKSGUPXSA-N	302.418	3.216	30	50	DGEA	
CSCC1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1	96135972	DEYDAFXRBDFLAM-UHFFFAOYSA-N	303.431	3.474	30	50	DGEA	
C#CCCCOC(=O)c1cnc2c(c1)c(C)nn2-c1ccccc1	766882740	KINRBQJZITYVMK-UHFFFAOYSA-N	319.364	3.299	30	50	DGEA	
Cc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1	442072	DAKYSIUFYBFBFW-LICLKQGHSA-N	322.817	3.269	30	50	DGEA	
C=CCN(CCSc1ccccc1)C(=O)[C@@H]1CCN(CC)C1	55270587	JGLIZSNHHMVUDJ-MRXNPFEDSA-N	318.486	3.135	30	50	DGEA	
CC(=O)Nc1ccc(NC2=C(Br)C(=O)CCC2)cc1	5186340	IFURBULUPDMKSF-UHFFFAOYSA-N	323.190	3.416	30	50	DGEA	
CN(C)/C=N/c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1	12861452	JZCSTCBRZNHBNI-CAOOACKPSA-N	308.172	3.272	30	50	DGEA	
CCCCCCCCCCCC(=O)N(C[C@@H](C)O)C[C@@H](C)O	111410696	ITQLLPIWYFCLTO-IAGOWNOFSA-N	315.498	3.498	30	50	DGEA	
Sc1nnc(-c2cccnc2)n1/N=C/c1ccccc1Cl	1259821	INIQHRKESHWPNH-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
O=C([C@@H]1CO1)N1CCC(c2cccc(Cl)c2Cl)CC1	1875372752	MCKZJQQPWHQOEJ-LBPRGKRZSA-N	300.185	3.098	30	50	DGEA	
N#Cc1ccc(NCc2cc(F)cc(Br)c2)cn1	301556464	ZYSXTMYXTAXFNF-UHFFFAOYSA-N	306.138	3.467	30	50	DGEA	
CCCCCCCCNC(=O)c1c(O)c2ccccc2[nH]c1=O	2023907	QVPGMJGYGVOBME-UHFFFAOYSA-N	316.401	3.324	30	50	DGEA	
O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21	100241959	PNCKVMGGVODNEF-UHFFFAOYSA-N	311.768	3.348	30	50	DGEA	
C=CCNc1ccccc1C(=O)NCCc1ccc(OC)cc1	55369964	TZZREYSBRVUELW-UHFFFAOYSA-N	310.397	3.266	30	50	DGEA	
COc1ccc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)cc1C#N	173018176	LPMLNMGLOUGQNT-FNORWQNLSA-N	323.352	3.349	30	50	DGEA	
C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2cccc(C#N)c2)cc1	826789703	BIOLYUDCJXPFGF-CYBMUJFWSA-N	319.364	3.326	30	50	DGEA	
CCOC(=O)C[n+]1cn(Cc2ccccc2)c2cc(C)c(C)cc21	2519856	FCXMBVSHTCZGHT-UHFFFAOYSA-N	323.416	3.157	30	50	DGEA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCCC#N	229831514	VXPIUSYXSXHNQN-INMHGKMJSA-N	320.458	3.277	30	50	DGEA	
C=C/C(O)=N/[C@@H]1CCc2nc(-c3cc(F)ccc3F)cn2C1	328598903	OWPCDBRWCAUYNN-LLVKDONJSA-N	303.312	3.286	30	50	DGEA	
CCc1ccc([C@@H](c2cccnc2)N(CC)C(=O)CC#N)cc1	170598991	TWNKRZCKSMVYGV-IBGZPJMESA-N	307.397	3.496	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCc3ccccc3CC2)N=N1	952880661	GYPKRNKBZWPASC-UHFFFAOYSA-N	309.413	3.360	30	50	DGEA	
N#CCCn1c(C(C#N)(CCC#N)CCC#N)nc2ccccc21	2075361	XDPQBDAEWRAYCU-UHFFFAOYSA-N	316.368	3.319	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)cc2)cc1F	343556726	LERCWBOIOYTUSL-SJLPKXTDSA-N	314.335	3.144	30	50	DGEA	
CC1=C[C@@H](c2ccc(Cl)cc2)n2nc(/N=C(/C)O)nc2N1	95483380	UAPDELYIMLZCAF-LBPRGKRZSA-N	303.753	3.458	30	50	DGEA	
COc1ccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)s2)cc1	169906791	SSTRIAOJMLFXFK-UHFFFAOYSA-N	317.219	3.118	30	50	DGEA	in-vitro
CC(C)(C)OC(=O)CCC(=O)N[C@@H](C#N)c1ccccc1Cl	192350059	UDPKLWLRQBLIJU-ZDUSSCGKSA-N	322.792	3.143	30	50	DGEA	
CC1(C)OB(c2cc(C(F)(F)F)cnc2Cl)OC1(C)C	206111434	QIGLYQLYLNKWAW-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
CC(C)c1nocc1CN[C@@H]1CCC[C@H]1C1(C#N)CCOCC1	2325773874	QKBTZOLQMGOKGK-HZPDHXFCSA-N	317.433	3.377	30	50	DGEA	
Cn1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc21	4626382	JYHLWXPMCRZKIA-UHFFFAOYSA-N	322.393	3.176	30	50	DGEA	
CC[C@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4916480	IKNNAUUEXMBMCX-WFASDCNBSA-N	313.397	3.475	30	50	DGEA	
CC(=O)c1cc(C(=O)N[C@@H](C#N)c2ccccc2F)ccc1C	225720781	OXOPPWDMVGTGQN-KRWDZBQOSA-N	310.328	3.331	30	50	DGEA	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1sc(C)nc1CC(C)C	281219748	DNRQMQOZDIPTSZ-UKRRQHHQSA-N	322.474	3.361	30	50	DGEA	
Cc1cnccc1CN(C)Cc1ccc(C#CC(C)(C)O)cc1	1506404758	IRZWPIPNMQFTIT-UHFFFAOYSA-N	308.425	3.144	30	50	DGEA	
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2ncccc2c1	319283	QCMDOLFGUJNNJS-LSHDLFTRSA-N	316.368	3.116	30	50	DGEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC	4136884	VDOHRGOJDUYPME-UHFFFAOYSA-N	320.396	3.454	30	50	DGEA	
COc1ccc(Br)cc1/C=N/Nc1ccccn1	4981751	JTRCPGGTTFBNGQ-CXUHLZMHSA-N	306.163	3.299	30	50	DGEA	
C=CCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1	6701607	QRYZBHQDAROPEW-UHFFFAOYSA-N	321.427	3.006	30	50	DGEA	
C=CCNc1ccccc1C(=O)NCc1ccccc1CN(C)C	55575938	ANXACLJYPGAICL-UHFFFAOYSA-N	323.440	3.276	30	50	DGEA	
COc1ccc([C@H](C#Cc2ccccc2)N2CCOCC2)cc1	20841682	WZPQVBLPNJNKIF-FQEVSTJZSA-N	307.393	3.120	30	50	DGEA	
C=CCC(=O)N1CC[C@]2(CCCN(CCc3ccccc3)C2)C1	12708438	GOXWPKYNPKSMRM-FQEVSTJZSA-N	312.457	3.120	30	50	DGEA	
C=CC[C@]1(CO)CCCN(C(=O)CCCOc2ccccc2)C1	91707592	OTOCCCAYAOUWKI-IBGZPJMESA-N	317.429	3.023	30	50	DGEA	
C[C@]12C[C@@H]3O[C@]34[C@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CCC2=O	257357988	RDZRMCWJXAYYAO-DDAMIAJUSA-N	300.398	3.219	30	50	DGEA	
Cc1ncccc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1	109351765	MOCHXRMOHSIFNR-KRWDZBQOSA-N	324.403	3.159	30	50	DGEA	
C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(Cl)cc1	6668766	DZVGAXVRSZEUQZ-VFZGTOFNSA-N	314.776	3.200	30	50	DGEA	
C=CCN(Cc1ccccc1Cl)C(=O)COc1cccnc1	55342208	ZFNGHBSKDMTQJB-UHFFFAOYSA-N	316.788	3.329	30	50	DGEA	
N#Cc1cccc(-c2c(-c3ccccc3)ncn2CCCO)c1	65376002	SGCCZJIDUIUUMX-UHFFFAOYSA-N	303.365	3.471	30	50	DGEA	
N#CC1(c2ccccc2)CC(NC[C@H](O)c2ccccc2F)C1	126113343	HKOZRVJSFQTSQQ-OBONGRFPSA-N	310.372	3.073	30	50	DGEA	
C=C[C@@H](C)NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C	362585169	AKEQWSOSTVGYJK-LLVKDONJSA-N	317.820	3.376	30	50	DGEA	
CCCCc1nc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)c[nH]1	71771253	UGOWXNZQWUIPNV-UHFFFAOYSA-N	320.400	3.274	30	50	DGEA	
N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1	95930190	KIZUBVPJNPVIIN-UHFFFAOYSA-N	307.324	3.309	30	50	DGEA	in-vitro
Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3s2)cc(O)n1	170593195	RQMRZLXMJWTCTE-NSHDSACASA-N	309.350	3.195	30	50	DGEA	
N#Cc1ccc(CN2CC[C@@]3(CC(=O)c4ccccc4O3)C2)cc1	411994587	ZROJKJCDVIGTRV-HXUWFJFHSA-N	318.376	3.168	30	50	DGEA	
C[C@H](CC(=O)N[C@@H](C#N)C1CCCCC1)C(=O)c1ccccc1	673993600	YSPFVHQIPXPCDI-PBHICJAKSA-N	312.413	3.484	30	50	DGEA	
N#Cc1ccc(N2CC[C@H](Nc3ccc4c(c3)CCC4)C2=O)cc1	114745480	NELWQHZEKAKPLY-IBGZPJMESA-N	317.392	3.264	30	50	DGEA	
Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1[C@@H]1CC[C@H](C2)N1C	71294181	CFEOFGOAOLVNIP-WBMJQRKESA-N	322.387	3.341	30	50	DGEA	
C=C(C)COc1ccc(C(=O)NCCCc2cccnc2)cc1	55393428	XCWFYMDBXWRREF-UHFFFAOYSA-N	310.397	3.399	30	50	DGEA	
CC1(C)CN(c2cccnc2C#N)C[C@@H](COc2ccccc2)O1	291160974	PYBSTWJASBXGMI-INIZCTEOSA-N	323.396	3.016	30	50	DGEA	
COC[C@@H](C)N(Cc1cccc(F)c1)Cc1c[nH]c(C#N)c1	952988453	RKNUCVLWICODJV-CYBMUJFWSA-N	301.365	3.063	30	50	DGEA	
C=CC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1	170604308	GBNGLIADRHLZAO-LBPRGKRZSA-N	324.446	3.345	30	50	DGEA	
C=CCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1	4229641	NLECZEQGORYULG-QGOAFFKASA-N	317.458	3.382	30	50	DGEA	
C[C@]1(C(=O)Nc2nc(-c3cccc(C#N)c3)cs2)CCOC1	332112193	GJKLQWZIFACMRZ-INIZCTEOSA-N	313.382	3.047	30	50	DGEA	
O[C@](C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1	4819720	DQFQFRBUYJPXKR-HXUWFJFHSA-N	309.384	3.161	30	50	DGEA	
N#Cc1ccc(N2CCC(C(F)(F)F)(C(F)(F)F)C2)nc1	117327338	CFMDGTFQSLYDEV-UHFFFAOYSA-N	309.213	3.274	30	50	DGEA	
Cc1ccc(NC(=S)N/N=C2\CC(=O)CC(C)(C)C2)cc1	3184294	IKNMRNGKEIRLFC-QGOAFFKASA-N	303.431	3.417	30	50	DGEA	
Cc1cc(C(=O)N2CCC[C@H](c3ccccc3)C2)ncc1C#N	457834283	ZQWVPAXXAYUOCI-INIZCTEOSA-N	305.381	3.282	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC(C)(C)OC3(CCCC3)C2)N=N1	952880891	KEEOGOQJRXYVRO-UHFFFAOYSA-N	317.433	3.292	30	50	DGEA	
C#CCSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1	2217615	SJRPUWRGVOMVIY-UHFFFAOYSA-N	322.389	3.120	30	50	DGEA	
C=CCn1cc(CN[C@H](Cn2cccn2)c2ccccc2)c(C)n1	55385027	YMIBZTUGUAHFQM-LJQANCHMSA-N	321.428	3.105	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N(C)C[C@H]2CCCCN2C)cc1	55393474	PZYNYXXIDKEJFR-QGZVFWFLSA-N	316.445	3.198	30	50	DGEA	
C=CCNc1ccccc1C(=O)N(C)CC[C@H](O)c1ccccc1	55271002	DMXDRBTWJACTFQ-IBGZPJMESA-N	324.424	3.480	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1	55212072	OITJOENBXRIOHT-RBUKOAKNSA-N	323.392	3.030	30	50	DGEA	
N#Cc1ccc(F)cc1CN1C[C@H](O)C[C@@H]1c1ccc(F)cc1	339778588	DTUUBTCIYXZWME-QZTJIDSGSA-N	314.335	3.144	30	50	DGEA	
N#CC1(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1	368233246	WSJVOJQTQFZCRY-UHFFFAOYSA-N	321.258	3.146	30	50	DGEA	
COc1ccc(-c2ccc([C@]3(C)O[C@@H](O)C=CC3=O)cc2)cc1	71769389	QNSSZNZJZLBGEX-MOPGFXCFSA-N	310.349	3.051	30	50	DGEA	
C=C(C)C[C@H](C)C(=O)N1CCCCCCNC(=O)[C@H]2CCC[C@@H]21	606445701	LJGQKFHPUBSXDN-ULQDDVLXSA-N	320.477	3.276	30	50	DGEA	
COc1ccc2c(c1)CC[C@H]([C@H]1CCC(=O)[C@]1(C)CC=O)C2=O	252516510	SZHLXKSGZMPRPE-GPMSIDNRSA-N	314.381	3.015	30	50	DGEA	
C=CCc1cc(CN2CCN(C)[C@H](C)C2)ccc1OC(C)C	820505614	HRXFAQRXVSRMJC-MRXNPFEDSA-N	302.462	3.338	30	50	DGEA	
C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2cccc(C#N)c2)cc1	826789707	BIOLYUDCJXPFGF-ZDUSSCGKSA-N	319.364	3.326	30	50	DGEA	
C=CC[C@@H](CN1CCOC[C@@H]1c1noc(C)n1)c1ccccc1	1616041450	SCXPZGWGDZGWNE-DLBZAZTESA-N	313.401	3.111	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2ccc(F)cc2)cc1F	343556728	LERCWBOIOYTUSL-WMZOPIPTSA-N	314.335	3.144	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccc(OC)cc12	34875966	RIEKOKLABHBCGI-FEBSWUBLSA-N	323.440	3.140	30	50	DGEA	
C=CC[C@@H]1CCCC(=NNS(=O)(=O)c2ccc(C)cc2)C1	252428259	VYJMBJUSAWBXPK-CQSZACIVSA-N	306.431	3.396	30	50	DGEA	
N#Cc1cc(F)c(C(=O)N[C@@H]2CSc3ccccc32)c(F)c1	408513125	QODBSZZGVIRJOI-CYBMUJFWSA-N	316.332	3.413	30	50	DGEA	
CC1(C)OB(c2ccccc2C#C[Si](C)(C)C)OC1(C)C	169905168	DGIPMGSJOHTUON-UHFFFAOYSA-N	300.283	3.215	30	50	DGEA	
COc1cc(SC)c(OC)cc1CN1CCC[C@@H](C#N)C1	216486144	LIAJGQBZLCJCOL-LBPRGKRZSA-N	306.431	3.161	30	50	DGEA	
N#Cc1nccnc1N1CCc2cc(-c3ccccc3)oc2C1	301474570	MZZAXRLTUPSTPT-UHFFFAOYSA-N	302.337	3.171	30	50	DGEA	
N#Cc1c(NCc2csc(C(F)(F)F)c2)n[nH]c1C1CC1	598981005	IXYVNQRXOJQSDF-UHFFFAOYSA-N	312.320	3.851	30	50	DGEA	
CN(CC1CCN(Cc2ccccc2)CC1)c1cccc(C#N)n1	719862270	VIJYYLMJIHMBDW-UHFFFAOYSA-N	320.440	3.302	30	50	DGEA	
C=CCN(Cc1ccccc1C)C(=O)[C@@H](CC(C)C)NC(C)=O	1506404442	UKWKSUZJDILPRF-GOSISDBHSA-N	316.445	3.060	30	50	DGEA	
N#Cc1ncc(Br)cc1C(F)(F)C(F)(F)F	1857783041	KUEGRPDUJSEYAT-UHFFFAOYSA-N	301.012	3.370	30	50	DGEA	
COC(=O)Cn1cc(/C=N/OC2CCCC2)c2ccccc21	1875255276	PAGYZHCFKAVCLA-VCHYOVAHSA-N	300.358	3.107	30	50	DGEA	
C=CCOc1cccc(CN(CC)C(=O)c2ccc(C#N)nc2)c1	55225386	FWXXAVBWRXGHFE-UHFFFAOYSA-N	321.380	3.180	30	50	DGEA	
C=CCN(Cc1ccccc1OC)C(=O)c1cnc2ccccn12	55384202	HJTNAUFNOMGZLG-UHFFFAOYSA-N	321.380	3.171	30	50	DGEA	
C[C@H]1CCC[C@](C#N)(NC(=O)CCC(=O)c2cccs2)C1	116804418	WSBPJAZIKDTTNG-LRDDRELGSA-N	304.415	3.300	30	50	DGEA	
Cc1cc(F)cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1	67869253	KHGBJOIKZREQJD-XJKSGUPXSA-N	322.387	3.341	30	50	DGEA	
CCOC(=O)/C(=C\C=C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1	22339726	AFYATRMFAYGVRK-UVTDQMKNSA-N	303.314	3.233	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(C)s3)C2)n1	328626329	LOIVVNFFBNJPHB-CYBMUJFWSA-N	304.419	3.308	30	50	DGEA	
CC1(C)OB(c2ccc(CNC3CCCC3)cc2)OC1(C)C	169810152	DZGHHMMOOILENW-UHFFFAOYSA-N	301.239	3.018	30	50	DGEA	in-vitro
COc1ccc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cc1C#N	189237001	WXAGDCQKYHRZBL-PBHICJAKSA-N	302.418	3.108	30	50	DGEA	
O=C(NCc1ccco1)c1ccc(C#CC2(O)CCCCC2)cc1	177114	HDONUEKACKWSPF-UHFFFAOYSA-N	323.392	3.256	30	50	DGEA	
CC(C)c1ccc(C#N)c(N[C@@H]2COCC[C@@H]2OCC2CC2)n1	220390328	AXHHFTAKHUDQMR-SJORKVTESA-N	315.417	3.073	30	50	DGEA	
CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1	13671721	LAMIXXKAWNLXOC-INIZCTEOSA-N	312.369	3.184	30	50	DGEA	investigational
C/C(O)=N/CC(=O)N1CCC[C@@H]1C[C@H]1CCCc2ccccc21	328588879	RQFWVPFZMOSHNX-IAGOWNOFSA-N	314.429	3.464	30	50	DGEA	
CN(C)c1cccc(CN2CCC[C@](C#N)(c3ccccn3)C2)c1	852328478	GBJGFIFTIVPHJC-HXUWFJFHSA-N	320.440	3.205	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2c3c(nn2C(C)C)CCC3)N=N1	2325892370	KZMMNHDQCFZSCD-UHFFFAOYSA-N	313.405	3.247	30	50	DGEA	
CC1(C)OB(c2ccc(F)c(CNC3CCCC3)c2)OC1(C)C	170009934	KZPQSLPLYNIFJK-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	
N#C[C@@H](NC(=O)[C@@H]1CCN(C2CCCCC2)C1)C1CCCCC1	177060639	MHAOGUJMSMPEPS-SJLPKXTDSA-N	317.477	3.230	30	50	DGEA	
N#CCCCOc1cccnc1NCc1ccc([N+](=O)[O-])cc1	162240335	OKPSYKLJNQKSSO-UHFFFAOYSA-N	312.329	3.284	30	50	DGEA	
Cc1ccsc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1	328630157	PNTFRDYHOQNVFK-GJZGRUSLSA-N	315.442	3.449	30	50	DGEA	
N#Cc1cc(F)c(C(F)(F)F)cc1N1CC(c2ncc[nH]2)C1	1775990622	NZJRAWHVCBQXFM-UHFFFAOYSA-N	310.254	3.043	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C4=C(CCCCC4)[C@H]23)C1(C#N)C#N	104285189	PDGHWYWPQIVIIO-LUKYLMHMSA-N	300.365	3.376	30	50	DGEA	
CCOc1ccc(-c2cc(-c3cccn3C)nc(N)c2C#N)cn1	67833699	UDFJRTMDOUCKLR-UHFFFAOYSA-N	319.368	3.002	30	50	DGEA	
CCOC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccccc1	2749967	MBHOZVSJRHZIHR-OAHLLOKOSA-N	312.325	3.341	30	50	DGEA	
N#Cc1ccc(OC(F)(F)F)c(I)c1	71244838	FOIYDIMNEOXGRC-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1	12960225	WMFVFKHFXSFJFX-BOPFTXTBSA-N	313.313	3.126	30	50	DGEA	
C=CCc1cc(-c2cn([C@@H](C)c3ccncn3)nn2)ccc1OC	91391121	SYHXWBWYTWFEAM-ZDUSSCGKSA-N	321.384	3.082	30	50	DGEA	
COc1cc(C#N)cc(Br)c1OCc1cccnc1	216845777	AMWIYSYYUYRBQT-UHFFFAOYSA-N	319.158	3.303	30	50	DGEA	
CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N	551384	MMYPLMVLRKRNFO-UHFFFAOYSA-N	321.428	3.456	30	50	DGEA	
OC(=Nc1cc(Cl)c(Cl)cn1)N1CC[C@]2(CCOC2)C1	328594376	GLYVFGGURWBUCQ-ZDUSSCGKSA-N	316.188	3.046	30	50	DGEA	
CN(C)c1ccc(/C=N\CC/N=C\c2ccc(N(C)C)cc2)cc1	17889169	AOXCQFSEIDWMSU-BMJUYKDLSA-N	322.456	3.357	30	50	DGEA	
OC1=N[C@H](/C(O)=N/Cc2noc(-c3cccs3)n2)CCCC1	328594434	JPYDMBBDFWLWPI-VIFPVBQESA-N	320.374	3.154	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc3c(C)n(C)nc3c2)N=N1	888095744	AGSRHQCLOQAPDU-UHFFFAOYSA-N	309.373	3.176	30	50	DGEA	
C=CCOC(=O)COc1ccc2c(CCC)cc(=O)oc2c1C	2984511	CEZOWIVQEQZKGI-UHFFFAOYSA-N	316.353	3.162	30	50	DGEA	
CC1=C/C(=N\OC(=O)c2ccccc2Br)C=CC1=O	4746932	IISWQXZMMMCQAJ-YBEGLDIGSA-N	320.142	3.047	30	50	DGEA	
C=CC[C@@H](CC)NC(=O)Nc1ccccc1O[C@H]1CCOC1	282099324	ZBNSVRMFDWSRST-KGLIPLIRSA-N	304.390	3.331	30	50	DGEA	
CC[C@@](C)(C#N)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1	286202201	RJSMIHWVGVHYAR-HNNXBMFYSA-N	308.303	3.113	30	50	DGEA	
C=C(C)CCNC(=O)[C@H](C)c1c(C)nn(CC(F)(F)F)c1C	452720938	YIPSNEYNRPDXMF-SNVBAGLBSA-N	317.355	3.248	30	50	DGEA	
COc1cccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)c1	423692	WHLQVPMAYSBFMN-UHFFFAOYSA-N	319.320	3.474	30	50	DGEA	
CSc1cccc(NC(=O)CSc2ncccc2C#N)c1	9295476	SYVIYFIVWYIHHY-UHFFFAOYSA-N	315.423	3.406	30	50	DGEA	
C/C(=N\O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	15774654	XWLDZLKLDBXTSY-SFQUDFHCSA-N	316.313	3.251	30	50	DGEA	
C=CCNc1ccccc1C(=O)NCCCC[C@H]1CCCO1	65398321	FFTFJGOUIWDEHU-HNNXBMFYSA-N	302.418	3.364	30	50	DGEA	
COC(=O)c1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1	67774099	KDGZFZASIOHQLD-UHFFFAOYSA-N	319.320	3.249	30	50	DGEA	
N#CCC[C@@H](NC1CCC2(CC1)OCCO2)c1ccccc1	156840831	IPPLVJVOSIFNDT-QGZVFWFLSA-N	300.402	3.307	30	50	DGEA	
O=C(O)c1ccc(C(=O)/C=C/c2cc(F)ccc2F)c(O)c1	328598720	NYLPGJTUCXQZOX-QHHAFSJGSA-N	304.248	3.265	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCN(c3ccccc3)C[C@@H]2C)N=N1	952881435	LURVYIGOUPHHPB-INIZCTEOSA-N	324.428	3.079	30	50	DGEA	
Cc1cc(N2CC3(COc4ccccc4C3)C2)nc(C)c1C#N	2356157000	ZUABJUAERPGTIG-UHFFFAOYSA-N	305.381	3.012	30	50	DGEA	
COc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1OC	6279280	HUQIEPVTVJYRAF-UHFFFAOYSA-N	322.384	3.336	30	50	DGEA	
CC1(C)CC(=O)C(=CNCCc2ccc(Cl)cc2)C(=O)C1	100443942	HVRYEIQCSUYTKN-UHFFFAOYSA-N	305.805	3.314	30	50	DGEA	
CCC(CC)n1nc(C)cc1NC(=O)C1=CC(=O)CC(C)(C)O1	55182658	BKWSAOUDPZPCKN-UHFFFAOYSA-N	319.405	3.143	30	50	DGEA	
N#Cc1c(N2CCC[C@@H](F)C2)nc2c(c1C#N)CCCCCC2	408109588	YLXOHOAYVNSFER-CYBMUJFWSA-N	312.392	3.422	30	50	DGEA	
CCCCn1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1	187468359	DWJPTTYKQDHTCR-ZDUSSCGKSA-N	321.384	3.358	30	50	DGEA	
N#Cc1ccc(O)c(NC[C@]2(c3cccc(F)c3)CCOC2)c1	20598146	CZZOUJMVGHKWNU-GOSISDBHSA-N	312.344	3.173	30	50	DGEA	
C=CCN(Cc1cccc(OCC(N)=O)c1)Cc1ccccc1C	55343637	RQFAPOZHVILNHB-UHFFFAOYSA-N	324.424	3.047	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)[C@H]1CCCCCN1C	55359300	SEYCZHZPTXOQIL-GOSISDBHSA-N	316.445	3.084	30	50	DGEA	
N#Cc1c[nH]c(C(=O)N2CC=C(c3cccc(Cl)c3)CC2)c1	328588523	HOYKIGJWRMNFBV-UHFFFAOYSA-N	311.772	3.469	30	50	DGEA	
C[C@@H]1CCC(=O)N1c1cccc(NC(=O)c2ccccc2C#N)c1	826792172	UMTZOXJMXHPLAZ-CYBMUJFWSA-N	319.364	3.326	30	50	DGEA	
CC1(C)Cc2c(c(N3CCCCC3)[nH]c(=S)c2C#N)CO1	495566	JCBNJHSSZAOTIF-UHFFFAOYSA-N	303.431	3.457	30	50	DGEA	
N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCOCC2	4454739	DXWDJLXTBNYQHI-KUNBBXKYSA-N	324.424	3.232	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2CNC(=O)c1sccc1C#N	328619851	GHRUEXNAZUBIMB-NSHDSACASA-N	317.439	3.235	30	50	DGEA	
C=CCC1(C(=O)NCC[C@@H](OCC)C2CCCC2)CCOCC1	424705510	KLNOSAUVZZPTMN-QGZVFWFLSA-N	323.477	3.461	30	50	DGEA	
C=CC[C@H](C)NC(=O)[C@]1(CC)CCCN1C(=O)OC(C)(C)C	771668335	CCVZMUQLZJYDBW-GUYCJALGSA-N	310.438	3.247	30	50	DGEA	
O=C(O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1	4695648	AXLWZRFCZQRNOG-OWKCIBLPSA-N	321.332	3.162	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C2/C=CC=CC=CC2)c([N+](=O)[O-])c1	43761620	VXZPJYXIZZMTLW-VSYLVIKTSA-N	300.274	3.343	30	50	DGEA	
CN(C)CCn1ccnc1-c1ccc(-c2ccccc2C#N)o1	67691794	FIQGAUVWPNVVKZ-UHFFFAOYSA-N	306.369	3.243	30	50	DGEA	
N#Cc1cccc(C(=O)N2CC(Oc3ccccc3Cl)C2)c1	82146106	YJEHFRKSCUUJTR-UHFFFAOYSA-N	312.756	3.115	30	50	DGEA	
COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(C#N)cn1	110288477	BLYWVVHZMRJMLG-CYBMUJFWSA-N	309.369	3.169	30	50	DGEA	
COc1cc(CN2C[C@@H](C#N)[C@H](c3ccccc3)C2)ccc1C#N	367828787	IEISSQWKVHQTAC-MOPGFXCFSA-N	317.392	3.306	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H](c2nccs2)C2CC2)N=N1	2325892295	IDCADRJCINYXDO-CYBMUJFWSA-N	302.403	3.066	30	50	DGEA	
Cc1c(CNC[C@H]2CCO[C@@H]2c2ccccc2)cc(C#N)n1C	328631449	QYEBMNHTXQERJZ-VQIMIIECSA-N	309.413	3.073	30	50	DGEA	
N#Cc1cnc(N2CCCCC[C@H]2C[C@@H](O)c2ccccc2)cn1	126598552	BLLWCKMLZAMGMM-ZWKOTPCHSA-N	322.412	3.221	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@@H](CC)n1cccn1	952960913	JOOMDISBPYLDCW-OAHLLOKOSA-N	303.431	3.419	30	50	DGEA	
CC(C)CO/C(O)=N/c1nnc(COc2ccccc2)s1	322777	DOVFTDZHQFCRHU-UHFFFAOYSA-N	307.375	3.335	30	50	DGEA	aggregator
C[C@H]1CN(S(=O)(=O)CCCCC#N)CC[C@H]1c1ccccc1	252477343	MJQRRNOAQGGCDS-DOTOQJQBSA-N	320.458	3.136	30	50	DGEA	
COc1ccc(F)cc1-c1cc(-c2ccn(C)c2)nc(N)c1C#N	67726583	OFPYQIBJCUDYLG-UHFFFAOYSA-N	322.343	3.356	30	50	DGEA	
Cc1nnc(C/C(O)=N/[C@H]2CC(C)(C)Oc3cc(F)ccc32)o1	328588878	YDJTVFXHEHAIEX-LBPRGKRZSA-N	319.336	3.319	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)COC2CCCCC2)cn1	328629168	ONKXXSWKPTZQLE-DOTOQJQBSA-N	321.421	3.039	30	50	DGEA	
Cc1cc(C#N)nc(N2C[C@H](c3ccccc3)C3(CCC3)C2)n1	334132809	VVDCNCQQMXPWGK-QGZVFWFLSA-N	304.397	3.431	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)cc1	269747345	BCRACWBRSDDJGX-CRAIPNDOSA-N	314.335	3.144	30	50	DGEA	
C=CCN(CC=C)S(=O)(=O)c1cc(C(C)C)c(C)cc1OC	2325871700	VSEBHTMQMYQYRD-UHFFFAOYSA-N	323.458	3.490	30	50	DGEA	
Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cnc(C)n1C	67896107	OIUQGSVBRAQSDQ-UHFFFAOYSA-N	303.369	3.220	30	50	DGEA	
CC1=NN=C(O)/C1=N\Nc1ccc(Br)c(Cl)c1	95082633	ZNITVEQHGKLOHP-UHFFFAOYSA-N	315.558	3.216	30	50	DGEA	
CCO[C@H]1C[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C12CCC2	157735931	ZBLJVWYENQDCOK-CABCVRRESA-N	301.346	3.226	30	50	DGEA	
Cc1c(Cl)c(Cn2cnc(C#N)c2C#N)nc2ccccc12	159625469	YXAGUXSRXSJNQU-UHFFFAOYSA-N	307.744	3.185	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N[C@H]1CCO[C@@H]1C1CC1	253397102	DZQRYUZDLYFBCX-DLBZAZTESA-N	300.402	3.494	30	50	DGEA	
C[C@]12C[C@H]3O[C@]34[C@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CCC2=O	257357989	RDZRMCWJXAYYAO-UKSCXKOUSA-N	300.398	3.219	30	50	DGEA	
Cc1cc(/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)c(C)o1	328627720	MZQCTAFWHAYOAD-RDJZCZTQSA-N	313.401	3.289	30	50	DGEA	
C#CCCC1(CCC(=O)Nn2cc(-c3ccccc3)nc2C)N=N1	2325893084	INXMOQDDANXIKY-UHFFFAOYSA-N	321.384	3.284	30	50	DGEA	
Cc1cc(C)c(C#N)c(S(=O)(=O)Cc2ccc(Cl)cc2)n1	74053	BIVVICMOVZTFOI-UHFFFAOYSA-N	320.801	3.197	30	50	DGEA	
C[C@H](/C(O)=N/C12CC3CC(CC(C3)C1)C2)N(C)Cc1cc[nH]n1	329333467	KGAPSOFAYNKWJL-QLFDAEIZSA-N	316.449	3.155	30	50	DGEA	
CC1(C)OB(C2CCN(C(=O)c3cccs3)CC2)OC1(C)C	228893835	VRDVVCKCXGTURZ-UHFFFAOYSA-N	321.251	3.447	30	50	DGEA	
Cn1c(N/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)nc2ccccc2c1=O	1875390289	OETMTRXKDFVEJE-TXJVNPHASA-N	322.412	3.158	30	50	DGEA	
CC[C@H]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1	1506400673	XHKXHDWUZMPNHH-INIZCTEOSA-N	313.441	3.461	30	50	DGEA	
O=c1c2c3c(sc2ncn1/N=C/c1cccs1)CCCC3	324522	FWFQQKUSGXVEDU-CAOOACKPSA-N	315.423	3.281	30	50	DGEA	
Cc1ccc([C@@H]2CCCN2C(=O)COc2ccccc2C#N)o1	265298502	UGHZBTNTWCKZBZ-HNNXBMFYSA-N	310.353	3.202	30	50	DGEA	
C[C@@H](Nc1ncnc2c1cnn2CCC#N)c1ccc(F)cc1	912451149	CGUMRNXCRAATKV-LLVKDONJSA-N	310.336	3.052	30	50	DGEA	
N#Cc1nnc2ccccc2c1NCc1cc(C2CCC2)n[nH]1	2325775612	QMYCGGWGHVUTQY-UHFFFAOYSA-N	304.357	3.104	30	50	DGEA	
N#CC1(C#N)[C@@H]2C=C[C@@H]3C=C(c4ccccc4)[C@@H]([C@@H]32)C1(C#N)C#N	216381913	LROHCOGHINRPMC-BGTYHANMSA-N	308.344	3.199	30	50	DGEA	
C[C@@H]1CN(c2c(C#N)cnc3c(F)c(F)c(F)cc23)CCS1	439171800	RATKJCIFRKFMNO-MRVPVSSYSA-N	323.343	3.465	30	50	DGEA	
C[C@@]1(C#N)CCCN(C2CCN(c3ccc(F)cc3)CC2)C1	670450246	ZZELGSZGTGFHKO-SFHVURJKSA-N	301.409	3.420	30	50	DGEA	
C=CCOc1ccccc1C(=O)N(CC)C[C@H]1CCCCO1	1506420212	YMPRTAPHMNGUTJ-OAHLLOKOSA-N	303.402	3.283	30	50	DGEA	
COc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21	2877756	BCYFALLEHSECCZ-UHFFFAOYSA-N	305.337	3.160	30	50	DGEA	
Cc1cscc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1	328622654	IPDVDWXEWTXJMW-HOCLYGCPSA-N	315.442	3.449	30	50	DGEA	
CCc1ccc(O)c(NC(=O)c2c(F)cc(C#N)cc2F)c1	151077048	XYYMTHXOPUZCRV-UHFFFAOYSA-N	302.280	3.357	30	50	DGEA	
N#Cc1ccc(C2CCN(c3ncnc4ccsc34)CC2)nc1	874434838	FVQCFXSZKWDLJZ-UHFFFAOYSA-N	321.409	3.342	30	50	DGEA	
C=C1C[C@@H]2CC[C@H](C1)N2[C@@H](C(=O)O)c1cc(OC)cc(OC)c1	659801247	CHAWTKHPXQMKJL-JKIFEVAISA-N	317.385	3.013	30	50	DGEA	
Oc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1	435597	IJCBWDDNYPPUFJ-CPNJWEJPSA-N	315.804	3.202	30	50	DGEA	
N#Cc1ccccc1CSc1nnc(N)n1-c1ccccc1	620447	VNMWIIVBJDVQNB-UHFFFAOYSA-N	307.382	3.013	30	50	DGEA	
CN(C)N1C(=O)[C@@](CCC#N)(c2ccccc2)c2ccccc21	71767484	FDEKYFNAHRLOSY-IBGZPJMESA-N	305.381	3.100	30	50	DGEA	
N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2	91656815	GTXWHZBBXXBGPY-IEBWSBKVSA-N	318.424	3.054	30	50	DGEA	
CCCCCCCCCCNC(=O)C(=O)Nc1nccs1	97950519	UXNURLCMZXPNMH-UHFFFAOYSA-N	311.451	3.339	30	50	DGEA	
CCCCOc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1	170003253	GGKDKEGNIWCIDI-UHFFFAOYSA-N	321.182	3.073	30	50	DGEA	
Cc1cc(CC(=O)Nc2cc(C(C)(C)C)sc2C#N)no1	179080668	KZXFBESSJSBJGB-UHFFFAOYSA-N	303.387	3.395	30	50	DGEA	
C[C@H](CC#N)NC(=O)CC[C@@H](O)c1ccc(C(C)(C)C)cc1	253404645	OMDWAFZKHBRROT-CZUORRHYSA-N	302.418	3.216	30	50	DGEA	
C[C@H]1CN(C(=O)/C=C/c2ccccc2C#N)Cc2ccccc2O1	817048962	KQNHOGANUJFPHA-NKSUMMKUSA-N	318.376	3.381	30	50	DGEA	
Clc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1	19879721	RXWGSSPLWHKDPQ-LDADJPATSA-N	303.793	3.085	30	50	DGEA	
N#Cc1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3	33322805	QEHRDECUCAIXPF-UHFFFAOYSA-N	320.421	3.308	30	50	DGEA	
C=C1CN(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1	39326109	ZIBBYQDOFMVSTR-UHFFFAOYSA-N	318.373	3.347	30	50	DGEA	
CCN(C(=O)Nc1ccc(C#N)cc1)[C@H]1CCOC(C)(C)C1	97087905	SBUNFTPBHAFXRZ-HNNXBMFYSA-N	301.390	3.370	30	50	DGEA	
Cc1noc(C)c1C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1	331525030	ZSBFMCHQIIKKSE-JKSUJKDBSA-N	309.369	3.203	30	50	DGEA	
CC[C@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1C	1307701283	CYXDKYAOVRJQDM-RYUDHWBXSA-N	305.809	3.271	30	50	DGEA	
C=CCOC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	2918089	SSJBXNWGDLZSNS-KRWDZBQOSA-N	309.365	3.277	30	50	DGEA	
C=CCN(Cc1cccc(OCC)c1)C(=O)C1CCOCC1	55035958	OITHPHQKARUVBD-UHFFFAOYSA-N	303.402	3.027	30	50	DGEA	
COC(C)(C)c1noc(CCCCOc2cccc(C#N)c2)n1	154144023	SEKRMPXEKTZSRZ-UHFFFAOYSA-N	315.373	3.224	30	50	DGEA	
Cc1cc(SC[C@@H](C)CO)n2c(nc3ccccc32)c1C#N	169998350	WFGTXNBVARPILG-NSHDSACASA-N	311.410	3.388	30	50	DGEA	
CCOc1ccc(N/C(S)=N/CCCn2ccnc2)cc1	12393585	NWNREZFTOBJNEO-UHFFFAOYSA-N	304.419	3.070	30	50	DGEA	
Cc1c(C#N)c(N2CCCC[C@H](N(C)C)C2)nc2ccccc12	1857670608	BOPPIVORDHVKMG-HNNXBMFYSA-N	308.429	3.335	30	50	DGEA	
N#Cc1cccc(-c2nccn2[C@H](CO)c2ccc(F)cc2)c1	1857728901	QOPPKHWFYGNNSS-QGZVFWFLSA-N	307.328	3.143	30	50	DGEA	
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC2CCCC2)cc1	613365	ABMSNZAIXIPHSO-QGZVFWFLSA-N	314.385	3.225	30	50	DGEA	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)CCOC(C)(C)C1	206886	FDKXEKYTWINJRU-YJBOKZPZSA-N	301.386	3.216	30	50	DGEA	
CCCOc1ccc(-c2nc(C#N)c(NCCCOC)o2)cc1	2865651	FZIHPCQNEGHQPI-UHFFFAOYSA-N	315.373	3.450	30	50	DGEA	
C=CCn1cc(CN(CC#Cc2ccccc2)C2CC2)c(C)n1	55361030	VFRNHMYWIWFVMT-UHFFFAOYSA-N	305.425	3.394	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](N)c1ccnc2ccc(OC)cc12	252448032	RIEKOKLABHBCGI-BBNYVJOESA-N	323.440	3.140	30	50	DGEA	
C=CCCOc1cncc(-c2cc3c(s2)C(=O)NCC3)c1	1875313599	QLXUMHGEVSRFAV-UHFFFAOYSA-N	300.383	3.051	30	50	DGEA	
O=C1c2ccc3c4c(ccc(c24)C(=O)N1/N=C/c1ccco1)CC3	58592	KDWCLMUPDVZXND-KEBDBYFISA-N	316.316	3.162	30	50	DGEA	
CCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@H]2C)cc1	4948642	NWXCDLDVVVRHIC-ZIAGYGMSSA-N	318.417	3.206	30	50	DGEA	
Cc1nc2ccccc2nc1N/N=C/c1ccc(O)c(C)c1O	5028959	GQYHDKCSLRGTOS-GIJQJNRQSA-N	308.341	3.104	30	50	DGEA	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1	6703843	DRIPKXDVAXZLRX-UHFFFAOYSA-N	319.382	3.061	30	50	DGEA	
O=C(C#CC1CCC1)NCc1ccc(CN2CCCCC2)cc1	170593832	ZYSMZGUWBSVQEX-UHFFFAOYSA-N	310.441	3.092	30	50	DGEA	
N#Cc1ccc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)cc1	275693952	XDXLRMMVMVFTMI-GOSISDBHSA-N	306.413	3.497	30	50	DGEA	
CS(=O)(=O)c1ccccc1N[C@H]1CCc2cc(C#N)ccc21	618693634	LFNXUIJXDZDBGJ-HNNXBMFYSA-N	312.394	3.061	30	50	DGEA	
N#Cc1ccc(Sc2cncc(Sc3ccccn3)n2)nc1	1775986310	JOBCNRYYPZXYGL-UHFFFAOYSA-N	323.406	3.441	30	50	DGEA	
CCOC(=O)c1cnc(N=C(O)[C@@H]2CSc3ccccc32)[nH]1	328589845	DRYIEZUHUKDAIK-SNVBAGLBSA-N	317.370	3.064	30	50	DGEA	
CCc1c(/C(O)=N/Cc2scnc2C)cnn1C(C)(C)C	330620691	KVJGTZIGMYEOOX-UHFFFAOYSA-N	306.435	3.470	30	50	DGEA	
C=CCN(Cc1ccc(C)cc1)C(=O)CCn1c(C)cccc1=O	952960928	MJODGSJTHZKTBW-UHFFFAOYSA-N	324.424	3.070	30	50	DGEA	
CCCCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21	208006454	GBMBFEKPBJAWLZ-LVZFUZTISA-N	309.369	3.355	30	50	DGEA	
N#Cc1ccc(Oc2ccc3c(=O)c(=O)c4cccc2c43)cc1C#N	2819994	VYRWOINTJALOMN-UHFFFAOYSA-N	324.295	3.125	30	50	DGEA	
Cc1cc(N2CC(OCc3ccccc3F)C2)nc(C)c1C#N	2356157972	AEZBZTHMSXJDBN-UHFFFAOYSA-N	311.360	3.115	30	50	DGEA	
Cc1cc(O)cc(=O)n1C/C(O)=N/[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	329902193	PFFPQTQMXWBOMQ-RRFJBIMHSA-N	318.417	3.178	30	50	DGEA	
C=C(C)CNC(=O)Nc1cccc(OCc2cscn2)c1	157187698	WLBOPBDEIBGGDH-UHFFFAOYSA-N	303.387	3.420	30	50	DGEA	
CC(C)(O)C#Cc1cc(OC(F)(F)F)ccc1Br	38537917	ZEYGQWWUQMQARO-UHFFFAOYSA-N	323.108	3.470	30	50	DGEA	in-vitro
COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1	169936808	UMINCCFVGWEDEU-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	in-vitro
C=CCCC(=O)N(CCc1ccccc1)C[C@H]1CCCN(C)C1	12702945	IXDIJSKEXRLOMU-IBGZPJMESA-N	314.473	3.366	30	50	DGEA	
O=C(C#Cc1ccccc1)N[C@H]1CCCN(C2CCCCCC2)C1	12703050	ZDHJDQOEQNKTAR-IBGZPJMESA-N	324.468	3.342	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2ccc(SC(F)F)cc2)n1	13686775	KGZHVZIZJVEIKU-UHFFFAOYSA-N	323.372	3.466	30	50	DGEA	
Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)c(Cl)c1	4318708	SPETWZBVLFBGAE-UHFFFAOYSA-N	308.790	3.382	30	50	DGEA	
N#Cc1ccc(N2CCC(C(F)(F)F)(C(F)(F)F)C2)cn1	267373290	KHNGMIDZIFGNLM-UHFFFAOYSA-N	309.213	3.274	30	50	DGEA	
C=CCNc1ccccc1C(=O)N(CC)CC1CCOCC1	65490474	YMXQOLOFEYMZSB-UHFFFAOYSA-N	302.418	3.173	30	50	DGEA	
CN(C/C(O)=N/C[C@@H]1CCCOC1)c1nc2ccccc2s1	328589285	UKNPAJMCPXNBOD-LBPRGKRZSA-N	319.430	3.116	30	50	DGEA	
N#Cc1ccccc1-c1ccc(CN2CCc3[nH]ncc3C2)o1	216519755	CFPREXTYNUDWLZ-UHFFFAOYSA-N	304.353	3.100	30	50	DGEA	
C#CC[C@H](/N=C(\O)OC(C)(C)C)C(=O)c1cc(F)ccc1F	200534316	FCPUEOMVOKWZQD-ZDUSSCGKSA-N	309.312	3.269	30	50	DGEA	in-vitro
C=CCN(CC#Cc1ccccc1)C(=O)C1CCN(C(C)C)CC1	65408813	VRSDZZCYVRDZCZ-UHFFFAOYSA-N	324.468	3.173	30	50	DGEA	
Cc1ccc(N2CCC[C@@H](NCc3cccc(C#N)c3)C2=O)cc1	174580833	ILYYSBZCMFQSTK-LJQANCHMSA-N	319.408	3.152	30	50	DGEA	
Cc1nccn1CCCN1CCC(C#N)(c2ccccc2)CC1	244594215	DIMITCFYUUSGIK-UHFFFAOYSA-N	308.429	3.139	30	50	DGEA	
CCOC(=O)c1cc(Br)c(C#N)cc1C(F)F	263624144	NUNKZBGTFOFXOK-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C[C@H](NC1CCN(c2ccc(C#N)cn2)CC1)c1ccc(F)cc1	161754698	JHIOHBLJXBEWBC-AWEZNQCLSA-N	324.403	3.412	30	50	DGEA	
Cc1ccc(S(=O)(=O)OC[C@@]2(C)CCCC(C)(C)C2=O)cc1	3086347	ZFSOVJAIWFDZGQ-QGZVFWFLSA-N	324.442	3.486	30	50	DGEA	
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	3872605	CJOFXWAVKWHTFT-XSFVSMFZSA-N	318.339	3.202	30	50	DGEA	fda
O=C(Cn1cc(/C=N/O)c2ccccc21)Nc1ccc(F)cc1	4950884	GMDROYIJKVNCHF-DJKKODMXSA-N	311.316	3.227	30	50	DGEA	
C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OCC)c1O	13942128	GUIXEUCAFVYJCD-XYOKQWHBSA-N	321.423	3.008	30	50	DGEA	
O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(O)cc1O	55483882	XXEKRIUBSVPCTH-QPEQYQDCSA-N	315.712	3.096	30	50	DGEA	
Cc1cccc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)c1	67908096	MNEVIVZJOXDBIQ-UHFFFAOYSA-N	303.369	3.220	30	50	DGEA	
C[C@H](CC(=O)Nc1ccc(C#N)cn1)c1ccc(F)cc1F	156508779	UXIAZXIDSHIDBG-SNVBAGLBSA-N	301.296	3.364	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1sc(C)nc1CC(C)C	281219743	DNRQMQOZDIPTSZ-DZGCQCFKSA-N	322.474	3.361	30	50	DGEA	
C#Cc1cccc(C(=O)N(C)CCOc2ccccc2CC)c1	55100022	WDRPICPRSVCNCD-UHFFFAOYSA-N	307.393	3.381	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(C/C=C/c3ccccc3)C2)n1	328630817	QFVBNQGZOXERBY-JZLODUJNSA-N	310.401	3.451	30	50	DGEA	
C[C@@H](/N=C(/O)c1ccccc1)C(=O)NC1CCC(F)(F)CC1	330556297	ZMFKPSJMLCZMHM-LLVKDONJSA-N	310.344	3.074	30	50	DGEA	
COc1cccc2c1OCC[C@H]2Nc1nc(C#N)c(Cl)s1	596111239	YVTBLHLSAPHFAF-SECBINFHSA-N	321.789	3.612	30	50	DGEA	
CC#CC(=O)NCc1cc(Cl)cc(Cl)c1OC(F)F	252506918	WDEYCIBZIIUXIY-UHFFFAOYSA-N	308.111	3.234	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(N(C)C)c(F)c2)N=N1	952883088	UHLCBDVCTZVGDF-UHFFFAOYSA-N	302.353	3.186	30	50	DGEA	
OCC#Cc1csc(CNCCCn2ccc3ccccc32)c1	952971248	MWLMSNBYDNNRII-UHFFFAOYSA-N	324.449	3.227	30	50	DGEA	
N#Cc1cccc(CN2CC[C@]3(CC(=O)c4ccccc4O3)C2)c1	411974807	AWLIYOJDFLOTKN-FQEVSTJZSA-N	318.376	3.168	30	50	DGEA	
Cc1cc(Cl)cc(C#N)c1NC(=O)c1ccnc(C2CC2)n1	1616041094	KDHMDSONKPKMTP-UHFFFAOYSA-N	312.760	3.440	30	50	DGEA	
C#CCNC(=O)c1ccc(N[C@H](CC)c2ccc(OC)cc2)nc1	267194643	HXUQJLMZXRIFDU-QGZVFWFLSA-N	323.396	3.016	30	50	DGEA	
CCN(C(=O)Cc1cc(C#N)ccn1)[C@H](C)Cc1ccsc1	2325797252	LUDRFXOMYSPBMT-CYBMUJFWSA-N	313.426	3.037	30	50	DGEA	
N#Cc1ccccc1NC(=O)COc1ccc(F)c(Cl)c1	3346744	KRGOVUWNEKCSID-UHFFFAOYSA-N	304.708	3.368	30	50	DGEA	
C=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S	6192703	AAWOANXTFBEDHG-UHFFFAOYSA-N	312.398	3.402	30	50	DGEA	
Cc1nccn1-c1ccccc1C/N=C(/O)[C@H]1CCCC(O)=N1	328590459	IIUJNFKMPXASEP-CQSZACIVSA-N	312.373	3.146	30	50	DGEA	
O/C(=N/C[C@@H]1C[C@H]1C1CCCCC1)c1cnc2[nH]c(O)nc2c1	329263578	BMLUEWMXMVEAPZ-AAEUAGOBSA-N	314.389	3.185	30	50	DGEA	
N#Cc1cc(C(=O)N2C[C@@H](c3ccccc3)C3(CCC3)C2)ccn1	334013619	XEUQBEOERCRRKB-SFHVURJKSA-N	317.392	3.363	30	50	DGEA	
CC1=CC[C@@H](C(C)C)C/C1=N\NS(=O)(=O)c1ccccc1	43762037	ISUAYRJZEDNZEB-UVTIVQHFSA-N	306.431	3.333	30	50	DGEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@@H]12	253488015	VMSHHLDIVCLEKR-CNMWIUBYSA-N	303.446	3.396	30	50	DGEA	
CC1(C)Cc2ccccc2/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1	231756	VNCMMMOEKHILMX-XDHOZWIPSA-N	322.368	3.300	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccncc2)c(C(F)(F)F)c1	5944010	XJOZOGANRABYBB-QGMBQPNBSA-N	310.235	3.455	30	50	DGEA	
Clc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)cc1	19773275	CEWAIQVRTQEXAO-XSFVSMFZSA-N	313.832	3.492	30	50	DGEA	
Cc1cc(C)nc(N/N=C\c2c[nH]nc2-c2ccc(F)cc2)n1	19873577	IZIGUBMYRDCAGZ-OCKHKDLRSA-N	310.336	3.069	30	50	DGEA	
CCn1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)cn1	67934316	NWBCRCNTJAUUMS-UHFFFAOYSA-N	303.369	3.394	30	50	DGEA	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N(C)CCCc1cnn(C)c1)C2	71294166	CQWSAHUREIDGTB-VQIMIIECSA-N	315.461	3.194	30	50	DGEA	
C[C@@H]1[C@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104126946	LZYYARPYIJRHBP-XMIKAKPVSA-N	316.317	3.359	30	50	DGEA	
Cc1cc([C@H]2CN(C(=O)c3cccc(C#N)c3)CCO2)ccc1F	128418225	QEUJEZXWKBTJPE-GOSISDBHSA-N	324.355	3.220	30	50	DGEA	
Cc1cnc(C2CCN(C(=O)C#Cc3ccccc3)CC2)s1	372893357	VSVOPRMHFGMOKR-UHFFFAOYSA-N	310.422	3.209	30	50	DGEA	
COc1ccccc1N[C@H]1C=CC(=O)[C@H]1Nc1ccccc1OC	478066	XTNNNRVQNQLSRQ-KXBFYZLASA-N	324.380	3.104	30	50	DGEA	
CC#CCn1ccc(-c2cccc(-c3ccc(N(C)C)nn3)c2)n1	20906053	HUJGCJRJULMEOC-UHFFFAOYSA-N	317.396	3.096	30	50	DGEA	
CCOc1ccc([C@H](COC)/N=C(/O)c2cscn2)cc1	328590653	ZAVAFIBTWVVIMC-ZDUSSCGKSA-N	306.387	3.234	30	50	DGEA	
CC1(C)C[C@H](/N=C(/O)[C@@H]2CCO[C@@H](c3ccccc3)O2)CCO1	328592826	FNSMEFFMUDUBSS-HLLBOEOZSA-N	319.401	3.405	30	50	DGEA	
OC(=Nc1cccc2nc[nH]c12)c1coc(C2CCOCC2)n1	329903267	IGCLNBILBDOLDU-UHFFFAOYSA-N	312.329	3.081	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3ccccc3)C2)N=N1	952881459	NDIMHCDYHOAHLL-MRXNPFEDSA-N	324.428	3.127	30	50	DGEA	
N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	619585	KHVQUHHUBSERNI-UHFFFAOYSA-N	303.321	3.182	30	50	DGEA	
C=CCOc1cccc(C(=O)Nc2ccccc2C(=O)OC)c1	4841289	YGFHMLZOMMDCAQ-UHFFFAOYSA-N	311.337	3.290	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(/NC(C)C)c2ccccc2)cc1	13153359	ZAVQDWLXHJFEOT-UHFFFAOYSA-N	316.426	3.129	30	50	DGEA	
CN/C(S)=N/N=C/c1cccc(OCc2ccccc2F)c1	1968803	KCQPDOMZKZHYEG-VXLYETTFSA-N	317.389	3.244	30	50	DGEA	
N/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1	4682707	WIGYQBIRHHDRBO-UHFFFAOYSA-N	309.152	3.471	30	50	DGEA	
C=CCN1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1	55060379	RVSKWUBUMIAEJX-UHFFFAOYSA-N	322.408	3.423	30	50	DGEA	
COc1ccccc1O[C@H](C)C(=O)Nc1ccc(CC#N)cc1	8492368	KGTPAQXXSPTSPL-CYBMUJFWSA-N	310.353	3.167	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)cc1	100071385	DPXSCASCDWIKEX-CESAFEIJSA-N	320.458	3.476	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3ncoc3C(C)C)C2)n1	328620886	HIDHIWIUZJTNHB-CYBMUJFWSA-N	317.393	3.049	30	50	DGEA	
Cc1c(C(C)C)nc(N)c(C#N)c1-c1ccc(O)c(CN(C)C)c1	71776895	QMYOLBDQKPGCIW-UHFFFAOYSA-N	324.428	3.402	30	50	DGEA	
CC1(C)CCCN(C(=O)c2ocnc2-c2ccccc2)[C@@H]1C#N	296600367	GBILBESEVVUQNC-CQSZACIVSA-N	309.369	3.496	30	50	DGEA	
Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Br	169807489	WMJFQSKCDQAPRY-UHFFFAOYSA-N	314.991	3.196	30	50	DGEA	in-vitro
CCOc1ccc2ccc(OCC)c(/C=N/n3cnnc3)c2c1	48666	DQYGJJBNOAKIHK-KEBDBYFISA-N	310.357	3.111	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccccn1	1297084	AHSOXWLUVQLVMK-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cccnc1	15107077	UMKAEUOYMUVOEN-KRWDZBQOSA-N	304.353	3.287	30	50	DGEA	
O=C(CCn1ccnc1)N(CC#Cc1ccccc1)C1CCCC1	55035740	CHZUAPJOECOQIZ-UHFFFAOYSA-N	321.424	3.096	30	50	DGEA	
CO[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1Nc1cncc(C#N)n1	420641567	SSWXPGBCSTYKIB-BHYGNILZSA-N	308.385	3.111	30	50	DGEA	
C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc3c(c2)OCCCO3)C1	172310032	KYKPTFGZUADSRE-UGSOOPFHSA-N	314.385	3.050	30	50	DGEA	
C=C(C)C(C)(C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1	496268826	XSPBXURLMJMNQF-UHFFFAOYSA-N	310.438	3.104	30	50	DGEA	
Cc1c(C#N)c(N2CC(N3CCCC[C@H]3C)C2)nc2ccccc12	1857674054	PJQVYCWLKGTAST-CQSZACIVSA-N	320.440	3.478	30	50	DGEA	
COc1ccc(OC)c(/C=C/C(=O)c2cc(F)ccc2O)c1	48057023	VLHXJPAPLGACMR-ZZXKWVIFSA-N	302.301	3.445	30	50	DGEA	
Cc1cc(C)c(S(=O)(=O)NN=C2CCC(C)CC2)c(C)c1	95495554	KBHXHMVMJGKTJT-UHFFFAOYSA-N	308.447	3.456	30	50	DGEA	in-vitro
Cc1cc(C)nc(N=C(O)N2CCC[C@@H](OCC3CC3)C2)c1	330064857	RMKYPBZJGJXHKD-OAHLLOKOSA-N	303.406	3.135	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)Cc2cccc3cc[nH]c23)N=N1	2325886310	IHVMNEMHFUFWTJ-UHFFFAOYSA-N	308.385	3.482	30	50	DGEA	
COc1cccc(/C=N/NC(=S)Nc2cccc(C)c2)c1O	731258	PUPPXLXBWZENMS-LICLKQGHSA-N	315.398	3.030	30	50	DGEA	
N#CC1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)CC1	72425005	NCYKASYMPNTFFM-UHFFFAOYSA-N	321.359	3.275	30	50	DGEA	
C[C@@H]1SCCN(C(=O)c2cc(C#N)c[nH]2)[C@H]1c1ccccc1	177869516	SRFAQIRICCQKAC-BLLLJJGKSA-N	311.410	3.205	30	50	DGEA	
C[C@]12C[C@H](O)[C@]3(F)[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	257358227	SHJZUHWENQCCJH-DDAMIAJUSA-N	320.404	3.150	30	50	DGEA	
CCc1cc(C#N)ccc1NC(=O)N(Cc1nccn1C)C1CC1	299764311	UELZCDIWEVYLSF-UHFFFAOYSA-N	323.400	3.051	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@@H](C)c2cccs2)cnn1C	328613120	QUCCIOWTTSNJFO-VZJVUDMVSA-N	319.430	3.380	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2ccccc2-c2ncc[nH]2)N=N1	2325892282	HRUZHAJMNRGZNW-UHFFFAOYSA-N	321.384	3.049	30	50	DGEA	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC	4832381	FBXJBLNGPPHWDT-ZZXKWVIFSA-N	312.321	3.329	30	50	DGEA	
CC[C@]1(c2ccccc2)CC(=O)N(/N=C/c2ccccc2)C1=O	71769132	ZNQCDOXIQSVJID-YFQSIASUSA-N	306.365	3.127	30	50	DGEA	
N#CC1(C#N)[C@@H]2C=C[C@@H]3C=C(c4ccccc4)[C@@H]([C@H]32)C1(C#N)C#N	230115152	LROHCOGHINRPMC-DDBAPUKQSA-N	308.344	3.199	30	50	DGEA	
N#Cc1ccc(-n2nc([C@@H]3CCOC3)nc2CC2=CCCC2)cc1	97088590	ODXKGYPWURYBPY-MRXNPFEDSA-N	320.396	3.296	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CCC(=O)N2	257356511	IRHRXMLIAVVPHC-CTRAYCPCSA-N	301.430	3.387	30	50	DGEA	
Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C	204073456	HUSPISQCNSLJSR-UHFFFAOYSA-N	318.201	3.364	30	50	DGEA	in-vitro
C=CCNCC[C@H]1CCC(=O)N1CCc1cccc(Cl)c1	12245715	PFTIBUZHAPIPKQ-MRXNPFEDSA-N	306.837	3.039	30	50	DGEA	
C=CCOc1ccccc1NC(=O)COc1ccc(OC)cc1	9815413	PWHVASCYNBJFPM-UHFFFAOYSA-N	313.353	3.278	30	50	DGEA	
CC(=O)N(C1=C(O)C(=O)c2ccccc2C1=O)C1CCCCC1	100436384	HIMGWSNRHDYYFX-UHFFFAOYSA-N	313.353	3.016	30	50	DGEA	
C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1ccnc(C)c1	119884543	XTGHRBNMJLBYPB-UHFFFAOYSA-N	306.369	3.482	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2cccs2)cc1	239212617	TUOUSXIDTKJBOO-UHFFFAOYSA-N	316.411	3.186	30	50	DGEA	
CN(Cc1ccccn1)[C@H]1CCCN(c2ccc(C#N)cc2)CC1	275482056	BAVJGQJEOJPNOA-IBGZPJMESA-N	320.440	3.444	30	50	DGEA	
CC(C)(C)c1cnc(N/C(O)=N/C[C@@H]2CCCC[C@@H]2O)s1	331227702	BRYXEQWHAUNLKN-QWRGUYRKSA-N	311.451	3.318	30	50	DGEA	
Cc1cc(C#N)nc(N2C[C@@H](c3ccccc3)C3(CCC3)C2)n1	334132808	VVDCNCQQMXPWGK-KRWDZBQOSA-N	304.397	3.431	30	50	DGEA	
CN1CC(=O)Nc2cc(-c3cc(Cl)cc(C#N)c3)c(F)cc21	1347174776	MNDIZGIQHKNNMH-UHFFFAOYSA-N	315.735	3.406	30	50	DGEA	
C=CCC1(CC=C)CCCCN1CC[C@H]1CCS(=O)(=O)C1	1704330010	SSBCHPWCIHDYFZ-INIZCTEOSA-N	311.491	3.188	30	50	DGEA	
O=S(=O)(O)c1ccc(NN=C2C3CC4CC(C3)CC2C4)cc1	4738023	CPWSEARCIJUAPF-UHFFFAOYSA-N	320.414	3.157	30	50	DGEA	
C=CCn1cc(CNCc2cc3cc(OC)ccc3[nH]2)c(C)n1	55254659	PZECECSFRGMHDS-UHFFFAOYSA-N	310.401	3.157	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=C[C@@H]2c1cccs1	100161745	NUQWBCJZECCTIU-SECBINFHSA-N	303.383	3.047	30	50	DGEA	
Cc1cc(C)c(CNc2nc3c(cc2C#N)CCCC3)c(O)n1	291397648	DHRXRWNPPTZUNC-UHFFFAOYSA-N	308.385	3.162	30	50	DGEA	
CC1(C)OB(c2ccc(N3CCCC(F)(F)C3)cc2)OC1(C)C	170018588	CFCRPNHDXUGEFW-UHFFFAOYSA-N	323.192	3.221	30	50	DGEA	
Cc1noc([C@H](/N=C(/O)CCc2ccoc2)C2CCOCC2)n1	328609534	DTOWVCOMYATFRL-OAHLLOKOSA-N	319.361	3.028	30	50	DGEA	
O=C(C#Cc1ccccc1)N[C@@H](c1ccccc1)c1nccs1	176227660	ZBCCDOLTBNVLPV-SFHVURJKSA-N	318.401	3.400	30	50	DGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC3(CCCC3)C2)c1	952982201	ZWILFCTYLUKMCY-UHFFFAOYSA-N	311.425	3.215	30	50	DGEA	
N#Cc1ccsc1C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1	190232127	SXDSKZVVDKJAHV-GJZGRUSLSA-N	312.394	3.127	30	50	DGEA	
CN(c1ccccc1)c1nc(C(=O)N(CC#N)C2CC2)cs1	599154758	DPBLFSAKTZXTNP-UHFFFAOYSA-N	312.398	3.039	30	50	DGEA	
COCc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)c1C#N	5017473	NXJYAWIVKPVOJO-UFFVCSGVSA-N	319.368	3.335	30	50	DGEA	
CCOC(=O)c1cc(C#N)c(SCc2ccccc2)nc1O	15659197	XZVCOPLBBGFVIU-UHFFFAOYSA-N	314.366	3.128	30	50	DGEA	
Cc1cc(C#N)cc(N[C@@H]2CCCN(c3ccccc3F)C2)n1	588008764	YREIJXVAXZFESB-OAHLLOKOSA-N	310.376	3.482	30	50	DGEA	
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1	2573389	KAGIRXVDTGQWKF-UHFFFAOYSA-N	306.358	3.443	30	50	DGEA	
Cc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4976077	QUIFNJPMGQCNMH-OQLLNIDSSA-N	300.274	3.257	30	50	DGEA	
CCC/N=C1/S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CCC	71770616	DPSKOUHALLUZJE-KYUUQUQASA-N	323.374	3.280	30	50	DGEA	
CC(=O)Nc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)cc1	100564429	BUYSMVJMDNLAAY-UHFFFAOYSA-N	320.348	3.410	30	50	DGEA	
CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1snc(C)c1C#N	298637618	NLNLWAVSYLENGL-AAEUAGOBSA-N	307.419	3.247	30	50	DGEA	
N#Cc1cc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)ccc1F	299753757	ZFUIZGPHJOLNDX-MRXNPFEDSA-N	324.403	3.220	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2C[C@@H](OCC)C23CCCC3)N=N1	952881679	PJNCJAHLAZSQLS-LSDHHAIUSA-N	317.433	3.196	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)C[C@@H]1CCCCN1C	952960926	LVGPDFOOGOIPAG-HNNXBMFYSA-N	306.475	3.446	30	50	DGEA	
C=CC[C@H](C(=O)Nc1ccc(CN(C)C)cn1)c1ccccc1	1615604705	DWOOGTWDXIVTMT-KRWDZBQOSA-N	309.413	3.442	30	50	DGEA	
CC(=O)C(=NNc1ccc(SC(F)(F)F)cc1)C(C)=O	124595	HEFIIGZVDCWEPF-UHFFFAOYSA-N	304.293	3.244	30	50	DGEA	
C=CCN(CC=C)C(=O)c1cc(Cn2ccc3ccccc32)[nH]n1	11663749	AYKWZBOJKXYZRZ-UHFFFAOYSA-N	320.396	3.227	30	50	DGEA	
C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1Cl	18219420	UXSFKLIWUUANID-VFZGTOFNSA-N	314.776	3.200	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=C[C@H]2c1cccs1	100161742	NUQWBCJZECCTIU-VIFPVBQESA-N	303.383	3.047	30	50	DGEA	
CC(C)n1cc(C#N)c(NC(=O)C[C@@H]2C[C@H]2c2ccccc2)n1	252483387	FAIHYSDLCWILIG-HOCLYGCPSA-N	308.385	3.468	30	50	DGEA	
C=CCN(Cc1cccc(OCC)c1)C(=O)c1ncccc1O	55370111	HHLDATBJQSBPOY-UHFFFAOYSA-N	312.369	3.014	30	50	DGEA	
CCC(C)(C)OCc1ccccc1N=C(O)N1CCOCC1	330843578	KPQHZAFYNRXHLS-UHFFFAOYSA-N	306.406	3.270	30	50	DGEA	
C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21	20615598	GLOXIJHPVIDAJG-UHFFFAOYSA-N	309.341	3.455	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2cccc(C)c2)cc1	239009527	ATSKITVXUHDGBU-UHFFFAOYSA-N	324.409	3.433	30	50	DGEA	
CCc1nc2cc(NC(=O)c3cc(C#N)cn3C)ccc2n1CC	952972683	QQWYHPIKHXQZKO-UHFFFAOYSA-N	321.384	3.081	30	50	DGEA	
O=C1Nc2ccccc2/C1=N/N=C/c1c(F)cccc1Cl	444798	SCFRFWPPFBTNAU-QGMBQPNBSA-N	301.708	3.254	30	50	DGEA	
COc1ccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)cc1	2506458	PPQQNCRSTIOXHB-YBFXNURJSA-N	324.409	3.497	30	50	DGEA	
COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c1	2771160	UCLGDKXUWJVKHQ-QWHCGFSZSA-N	322.290	3.424	30	50	DGEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cnn(C)c1	6526601	GFORQLCBOXUPBO-MDZDMXLPSA-N	306.369	3.119	30	50	DGEA	
COc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)ccc1O	575598482	FVCYSHIIMOFVLY-ZIRGRKGMSA-N	324.380	3.412	30	50	DGEA	in-vitro
CCOc1ccc([C@H](C)/N=C(/O)[C@@]2(F)CCNC2)cc1OCC	328587713	FPTSMAONWRCECD-YVEFUNNKSA-N	324.396	3.203	30	50	DGEA	
CCc1ocnc1/C(O)=N/CC(C)(C)N1CCC[C@@H](CC)C1	330859852	RNNGUPOUHYFJAC-CYBMUJFWSA-N	307.438	3.442	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	688	LOUPRKONTZGTKE-NIHZBZNOSA-N	324.424	3.173	30	50	DGEA	biogenic,world
Cc1cc(C)nc(/N=C(/N)Nc2cc(Cl)cc(Cl)c2)n1	6796793	SKZPMRZQAWZZHW-UHFFFAOYSA-N	310.188	3.459	30	50	DGEA	
Cc1cc(Br)cc(C(=O)N(C)C2(C#N)CCC2)c1	153035043	GLMXTIBYKHGDMX-UHFFFAOYSA-N	307.191	3.276	30	50	DGEA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)CCc1ccc(C#N)cc1	156971211	UFKAMWODNHDYNW-QGZVFWFLSA-N	322.412	3.195	30	50	DGEA	
Cc1cc(Br)c(O)c(NC(=O)C2(C#N)CCCC2)c1	182910967	SKOZTHNSRTWFLC-UHFFFAOYSA-N	323.190	3.486	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(-c2ncn[nH]2)cc1	213030443	WJUNVPCGVJRXKH-BBRMVZONSA-N	308.385	3.207	30	50	DGEA	
C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1	248109877	QLWNQKXBVTWZEX-RKVPGOIHSA-N	311.429	3.036	30	50	DGEA	
O=C(N1CCCC1)N1CCC[C@H](/C(O)=N/[C@@H]2C[C@H]3CC[C@H]2C3)C1	329674506	OOCXCJMDRQHFGG-YHUYYLMFSA-N	319.449	3.059	30	50	DGEA	
N#CC1(C(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)CCOCC1	797577283	YDHKVRVHZXRAQL-ZWKOTPCHSA-N	320.392	3.132	30	50	DGEA	
Cc1nc(-c2ccc(NC(=O)c3cc(F)cc(C#N)c3)cc2)n[nH]1	826768233	GCRZJXFEZMKRIZ-UHFFFAOYSA-N	321.315	3.043	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2C[C@H](OCC)C23CCCC3)N=N1	952881677	PJNCJAHLAZSQLS-GJZGRUSLSA-N	317.433	3.196	30	50	DGEA	
CNc1ccccc1CN1CCO[C@@H](c2cccc(C#N)c2)C1	1615571822	PFVURGPNGXSNQJ-LJQANCHMSA-N	307.397	3.173	30	50	DGEA	
C#Cc1ccnc(N(CC)C(=O)c2cccnc2OCC(C)C)c1	1775998809	KLUVCONSRBZWPY-UHFFFAOYSA-N	323.396	3.159	30	50	DGEA	
C/C(Cc1ccc(Cl)cc1)=N\Nc1cc(Cl)nc(N)n1	1776002276	DHUJNHAYOOJJDM-UFWORHAWSA-N	310.188	3.396	30	50	DGEA	
CCCC(=O)N1CCC(Nc2cccc(Cl)c2C#N)CC1	1857531681	YBTZBEVQFVNLTH-UHFFFAOYSA-N	305.809	3.415	30	50	DGEA	
Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1	8873576	WUHVDJYRZXPEML-GDNBJRDFSA-N	303.793	3.396	30	50	DGEA	
CC(C)(CC(=O)c1ccccc1)C/C(O)=N/[C@@H]1CC[S@@](=O)C1	328597007	CKCRKBDNMAAAAT-JLCFBVMHSA-N	321.442	3.153	30	50	DGEA	
C[C@H](N[C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1	330440776	PYMGMKPJOKZKDN-WMLDXEAASA-N	313.445	3.246	30	50	DGEA	
COc1cccc([C@@H]2C[C@@H](O)CN2c2cccc(F)c2C#N)c1	283517322	MVPQYGHHMWBORL-ACJLOTCBSA-N	312.344	3.018	30	50	DGEA	
CCOC(=O)c1cc(Br)cc(C#N)c1C(F)F	263623251	FYHRNESMZITPRP-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1	5282	YOIDHZBOHMNTNP-UHFFFAOYSA-N	324.789	3.363	30	50	DGEA	
CC(C)(Oc1cc2c(cc1-c1cccc(C#N)c1)CCO2)C(=O)O	1615055847	RAWSRUHDMBFYCK-UHFFFAOYSA-N	323.348	3.402	30	50	DGEA	
C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccco1	16136721	OECAPMBILXVXAI-XMHGGMMESA-N	317.820	3.475	30	50	DGEA	
COc1cccc(C(=O)[C@@H]2CCCN(c3cc(C#N)ccn3)C2)c1	71405575	OOQOBMAELSBQTH-MRXNPFEDSA-N	321.380	3.061	30	50	DGEA	
CC/C=C(\C)[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	245329465	ZGELXJGFVSYQGG-OINMZDLQSA-N	324.384	3.179	30	50	DGEA	
Cn1cc(/C(O)=N/Cc2ccccc2Cl)c([C@@H]2CCOC2)n1	328635453	UTROEJJWUHBFPH-GFCCVEGCSA-N	319.792	3.082	30	50	DGEA	
CC(C)(C)c1nnc(C/N=C(/O)[C@H]2CCc3cccnc32)s1	329213942	KILZGLOHXWUIQL-NSHDSACASA-N	316.430	3.417	30	50	DGEA	
CCOC(=O)[C@@H](C#N)[C@@]1(c2ccc(F)cc2)CCOC(C)(C)C1	3002367	AKKZDKYRMLSGJP-QAPCUYQASA-N	319.376	3.355	30	50	DGEA	
CCn1cc(-c2c(C)c(-c3ccc(C)o3)nc(N)c2C#N)cn1	71775754	XIXWTPCUCFGIDY-UHFFFAOYSA-N	307.357	3.296	30	50	DGEA	
C[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O	100287974	LCXGWRPFOGNEDT-SNVBAGLBSA-N	306.402	3.398	30	50	DGEA	
CCOc1ccc2ccccc2c1OCC(=O)NC1(C#N)CCC1	170603194	BIDBQUKRBAOVKE-UHFFFAOYSA-N	324.380	3.180	30	50	DGEA	
Cc1noc([C@H](/N=C(/O)Cc2cccs2)C2CCOCC2)n1	328614723	WSXYMPWRNWWNDN-CQSZACIVSA-N	321.402	3.106	30	50	DGEA	
O/C(=N/[C@@H]1CCCOC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F	331104846	HYSHNCFRMKFCGP-NEPJUHHUSA-N	320.286	3.112	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C)c(F)c2)cc1	203301	BOJZPTNZJAELAC-UHFFFAOYSA-N	322.361	3.157	30	50	DGEA	
CCO/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1	18189138	DSVAWZOKMGKFSH-WUKNDPDISA-N	303.383	3.167	30	50	DGEA	
COc1cc2c(cc1-c1cc(C3CCC3)nc(N)c1C#N)OCO2	67785000	BJKXJRGZGCCVJI-UHFFFAOYSA-N	323.352	3.207	30	50	DGEA	
C#CCOc1ccccc1NCc1ccc(NC)c([N+](=O)[O-])c1	225405003	FYPZELZGKDDCPI-UHFFFAOYSA-N	311.341	3.261	30	50	DGEA	
Cc1cc(C(=O)N2CCCC(C)(C)[C@H]2C#N)ccc1-n1cccn1	332448727	LACFBIRSEIGAOZ-QGZVFWFLSA-N	322.412	3.335	30	50	DGEA	
COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1	567236	SONUSUSDSWERKK-UHFFFAOYSA-N	312.394	3.439	30	50	DGEA	
CCCCO/C(O)=N/c1nnc(COc2ccccc2)s1	2055929	QHHASNVEEUJUFQ-UHFFFAOYSA-N	307.375	3.479	30	50	DGEA	
C=CCNC(=O)c1sccc1Oc1ccc([N+](=O)[O-])cc1	3125653	OYQNRNLJRLBIKX-UHFFFAOYSA-N	304.327	3.364	30	50	DGEA	
C[C@H]1C[C@@H](C)CN(C[C@H](C)/N=C(/O)c2occc2CN(C)C)C1	328590165	ZAJMVRHGQCJBQF-ZNMIVQPWSA-N	321.465	3.012	30	50	DGEA	
O/C(=N/CCc1cnc(C2CC2)nc1)N[C@@H]1CC12CCCCC2	329128587	VMJWPLQIZSSRHJ-OAHLLOKOSA-N	314.433	3.123	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](C#N)[C@H](c3ccccc3)C2)cc1F	366554521	MGCBXCFYZRCJHU-MSOLQXFVSA-N	305.356	3.437	30	50	DGEA	
CO[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1Nc1nccc(C#N)n1	450535277	LUVDVDBSJPNWKD-BHYGNILZSA-N	308.385	3.111	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC[C@](F)(c3ccccc3)C2)N=N1	952880690	KPBXDBCZXXQHGG-QGZVFWFLSA-N	313.376	3.439	30	50	DGEA	
N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2	151789258	ZDZPAQBLLHRJEA-LSDHHAIUSA-N	320.348	3.072	30	50	DGEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl	169951936	QKXFMIKCTOWEJG-UHFFFAOYSA-N	302.994	3.301	30	50	DGEA	
CCOC(=O)C1CCN(c2nc3ccccc3c(C)c2C#N)CC1	295467188	OQVRFYBMQAVOJU-UHFFFAOYSA-N	323.396	3.194	30	50	DGEA	
O/C(=N/C1CCN(CC2CC2)CC1)Nc1scnc1C1CC1	328958053	ZWBMGLHUDPCVMX-UHFFFAOYSA-N	320.462	3.221	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)[C@H]2CCCCCN2C)cc1	820530617	NCQAOWGDRZNGJA-QGZVFWFLSA-N	302.418	3.454	30	50	DGEA	
C=CCc1cccc2cc(C(=O)N3CCC(C)CC3)c(=O)oc12	238701	PMFSBDKKCFDKSM-UHFFFAOYSA-N	311.381	3.394	30	50	DGEA	
Nc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1	333333	OOWUIZPNRSPEMT-UHFFFAOYSA-N	306.365	3.280	30	50	DGEA	
Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1	4817051	ZCDVFWZURGEJDC-LBPRGKRZSA-N	312.398	3.084	30	50	DGEA	
C=C(C)COc1ccccc1CNCc1[nH]cc(C)c(=O)c1C	55269828	BMHCBNMMBQTQCE-UHFFFAOYSA-N	312.413	3.236	30	50	DGEA	
CCc1ncc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cn1	67974231	YTTRMYLMJFBFGQ-UHFFFAOYSA-N	305.341	3.123	30	50	DGEA	
Cc1c(CN(C)Cc2cccc(-n3cccn3)c2)cc(C#N)n1C	72429225	VBIKJVBAKRCVCG-UHFFFAOYSA-N	319.412	3.023	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@@H](CB2OC(C)(C)C(C)(C)O2)C1	170007858	VJAOITUBDUYFHW-LBPRGKRZSA-N	311.231	3.336	30	50	DGEA	
CC(C)/N=C(/O)CCN1CCC[C@H]1c1nc2c([nH]1)CCCC2	328625595	DHSRNDZCKBAOLW-HNNXBMFYSA-N	304.438	3.180	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1cccs1	328635498	UWNHFCCMJCICIG-UKRRQHHQSA-N	319.430	3.241	30	50	DGEA	
Cc1cc(N2CC(c3nc4ccccc4[nH]3)C2)nc(C)c1C#N	2356162197	BLTQLVOVHNUTDQ-UHFFFAOYSA-N	303.369	3.050	30	50	DGEA	
Cc1ccc(S(=O)(=O)Nc2ccc(C#N)c(Cl)c2)cc1	30307	RFWQYNRLVSXBEA-UHFFFAOYSA-N	306.774	3.321	30	50	DGEA	
Cc1ccc(S(=O)(=O)N(CCC#N)C2CCCCC2)cc1	2314720	UFUPKFISPWXTSU-UHFFFAOYSA-N	306.431	3.232	30	50	DGEA	
COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)c1	2771158	UCLGDKXUWJVKHQ-STQMWFEESA-N	322.290	3.424	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	9822640	CGHFLNWGORAJNY-UONOGXRCSA-N	317.385	3.471	30	50	DGEA	
C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	55069828	KGVIOCBKSCUNMK-UHFFFAOYSA-N	306.409	3.297	30	50	DGEA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@]43C)[C@@H]1CCC2=O	257357427	NYLSQMMWVJMFFO-XGBFENIZSA-N	300.398	3.122	30	50	DGEA	
COc1ccc2c(c1N=C(O)c1cn(C(C)(C)C)nn1)CCC2	330073497	KNQJZNABKPGAEL-UHFFFAOYSA-N	314.389	3.167	30	50	DGEA	
O=c1[nH]c2ccccc2nc1N/N=C/c1c(F)cccc1Cl	4003213	MILWYUDORQOMFO-QGMBQPNBSA-N	316.723	3.162	30	50	DGEA	
COc1ccc2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CO2	23080897	XPWJELCLOMQWQP-KPKJPENVSA-N	311.293	3.262	30	50	DGEA	
CCNc1ncc(-c2c(C)c([C@H]3CC3(C)C)nc(N)c2C#N)cn1	71752555	ONNXUSMGZQTOKV-CYBMUJFWSA-N	322.416	3.246	30	50	DGEA	
Cc1nccn1CCN(C)Cc1ccc(-c2ccccc2C#N)o1	215736217	LQXMGULCFQDJFK-UHFFFAOYSA-N	320.396	3.455	30	50	DGEA	
Cc1cnc(C)c(N2CCC(Oc3ccc(C#N)cc3)CC2)n1	225602822	ARANBTXYJRCFFF-UHFFFAOYSA-N	308.385	3.013	30	50	DGEA	
N#CC1(c2nc([C@@H]3COc4ccccc4O3)no2)CCCCC1	270740101	HVQZSDBCXGQXSI-AWEZNQCLSA-N	311.341	3.308	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1scc2c1OCCO2	1506416593	KEQCUXZRSFYLLT-VXGBXAGGSA-N	305.399	3.255	30	50	DGEA	
O=C([C@@H]1CO1)N1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1	1875372261	BENDPMCIMCFUKQ-SJORKVTESA-N	313.784	3.365	30	50	DGEA	
CC[C@@]1(c2ccccc2)CC(=O)N(/N=C/c2ccccc2)C1=O	71769133	ZNQCDOXIQSVJID-XPFMCRKWSA-N	306.365	3.127	30	50	DGEA	
Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1Br	169969453	FPIDNDGAFKWMHD-UHFFFAOYSA-N	303.030	3.118	30	50	DGEA	in-vitro
Cc1cc(CNc2cccc(C#N)c2C)ccc1-n1cncn1	181457006	WJVZCMYAPJOOCW-UHFFFAOYSA-N	303.369	3.368	30	50	DGEA	
Cc1noc(C)c1C(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1	331525022	ZSBFMCHQIIKKSE-CVEARBPZSA-N	309.369	3.203	30	50	DGEA	
CC[C@H](CC#N)N[C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1	400978790	UBXHFGUEEUGSNN-ZJIFWQFVSA-N	321.465	3.304	30	50	DGEA	
Cc1ccc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)o1	426584670	JKVCTUVWLDKSRT-UHFFFAOYSA-N	309.365	3.411	30	50	DGEA	
N#CCc1ccc(NS(=O)(=O)c2cccc3ccncc23)cc1	1875289475	VFHHUIQSQMONGZ-UHFFFAOYSA-N	323.377	3.102	30	50	DGEA	
N#CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	378885	JXMMWSFWBDKVQZ-UHFFFAOYSA-N	306.774	3.207	30	50	DGEA	
CCCCN1C(=N)[C@@]2(C#N)[C@H](CCC)[C@@H](CC)[C@H]1C2(C#N)C#N	252462581	UKTZBCUTMRGKSZ-ZXFNITATSA-N	311.433	3.448	30	50	DGEA	
N#Cc1cccc(-c2ccc(C(=O)N3CCC[C@H](N)CC3)cc2)c1	426436574	OQJZFFYPMJECQE-IBGZPJMESA-N	319.408	3.179	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H](c2ccccn2)C2CCC2)N=N1	952879823	BHDDKMMJRLDUJN-KRWDZBQOSA-N	310.401	3.395	30	50	DGEA	
COc1ccc(C(=O)C[n+]2ccc(-c3cccc(C)c3)nc2)cc1	6317622	XPZOEUFYQYQYGW-UHFFFAOYSA-N	319.384	3.236	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257357397	NTXUQUJELIYORY-GSAXKUOUSA-N	318.457	3.240	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CCOCC3)[C@H]2C(C)C)N=N1	952881578	PXJZIRYBOVRWSL-MRXNPFEDSA-N	317.433	3.006	30	50	DGEA	
N/C(=N\OC(=O)[C@H](c1ccccc1)C1CCCC1)c1ccccn1	5093319	CUIGWUGNRWTPFE-QGZVFWFLSA-N	323.396	3.219	30	50	DGEA	
C=CCC1(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CCC1	253428734	DVBRUJZYKVCOHN-KRWDZBQOSA-N	310.397	3.205	30	50	DGEA	
Cc1cc(NC[C@H]2CCCO2)n2c(nc3ccccc32)c1C#N	91816	VYPPKKSWQVAZMX-CYBMUJFWSA-N	306.369	3.259	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2ccc(Cl)cc2Cl)n1	4011485	YQJMSUXIIMWCNS-UHFFFAOYSA-N	310.188	3.459	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\S)Nc2ccccc2)cc1	5419903	YRWXBKFHKPTRKR-UHFFFAOYSA-N	306.412	3.082	30	50	DGEA	biogenic
CC1(C)CC(=O)C2=C(C1)NC(=S)[C@@H](C#N)[C@@H]2c1ccccc1	100346725	VHILVZXCKMZRHS-WFASDCNBSA-N	310.422	3.484	30	50	DGEA	
CC#CC(=O)N[C@H](C)c1ccc(OCCC(C)C)c(OC)c1	282643968	GUYJSWDMIBGERT-CQSZACIVSA-N	303.402	3.321	30	50	DGEA	
Cc1c(C#N)cccc1N=C(O)N1CCC[C@H](OCC2CC2)C1	328587696	FKIJUOPAKXQBDP-INIZCTEOSA-N	313.401	3.303	30	50	DGEA	
N#CCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1	619461215	WGFLYGJPCGYTRN-UHFFFAOYSA-N	324.764	3.346	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2cc(C(=O)O)c3cc[nH]c3c2)N=N1	952876736	VVIZBALQQVGTRC-UHFFFAOYSA-N	324.340	3.160	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=S)[C@@H](C#N)[C@H]2c1ccccc1	100346720	VHILVZXCKMZRHS-SWLSCSKDSA-N	310.422	3.484	30	50	DGEA	
CC(C)(C)C[C@@H](NC(=O)c1ccc(C#N)nc1)c1cccnc1	252485633	HARHZZATLMMDDA-MRXNPFEDSA-N	308.385	3.256	30	50	DGEA	
N#Cc1sccc1CSc1ncc2c(n1)CCCC2=O	2325772753	ZDWBAQPGNJKLFI-UHFFFAOYSA-N	301.396	3.221	30	50	DGEA	
CC[C@H]1CCCC[C@H]1OCC(=O)Nc1snc(C)c1C#N	298639502	NLNLWAVSYLENGL-WCQYABFASA-N	307.419	3.247	30	50	DGEA	
O=C(N1CCCC1)N1CCC[C@H](/C(O)=N/[C@H]2C[C@H]3CC[C@H]2C3)C1	329674504	OOCXCJMDRQHFGG-VGWMRTNUSA-N	319.449	3.059	30	50	DGEA	
C[C@H](c1cccc(C#N)c1)N(C)C[C@H](O)C[C@H](O)c1ccccc1	878728736	QEVJAVNZSYYBCD-YSGRDPCXSA-N	324.424	3.036	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3cccnc3)C2)N=N1	952882060	RKVLHFPOPKVHLW-INIZCTEOSA-N	310.401	3.143	30	50	DGEA	
C=CCNCC[C@H]1CCC(=O)N1CCc1ccccc1Cl	14960646	LBVSRAHNHVXIAD-OAHLLOKOSA-N	306.837	3.039	30	50	DGEA	
N#CCC[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1	156840974	IPPLVJVOSIFNDT-KRWDZBQOSA-N	300.402	3.307	30	50	DGEA	
CC[C@H](NCC(=O)Nc1ccc(C#N)cc1)c1ccc(OC)cc1	180770896	SFWCXYWOKBNGEW-SFHVURJKSA-N	323.396	3.246	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@@H](O)C[C@@H]1c1cccc(F)c1	343733731	DILITJNQHSJAAN-ZWKOTPCHSA-N	314.335	3.144	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCN(c3ccccc3)[C@@H](C)C2)N=N1	952880262	DPPBHKSRCBDSKW-INIZCTEOSA-N	324.428	3.079	30	50	DGEA	
N#Cc1ccc(NC(=O)c2cccc(Br)c2O)cc1	1857571226	XFJIXPYGZKETOJ-UHFFFAOYSA-N	317.142	3.279	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C2\CCC[C@H]3CC[C@H]2O3)c([N+](=O)[O-])c1	104278948	YVCGQEGKXKZJAP-DEQWBTDASA-N	320.305	3.002	30	50	DGEA	
BrC1(Br)[C@]23CCC[C@]12C[C@@H]1O[C@H]1C3	104291103	PQOSPYSWBLXSDP-XSPKLOCKSA-N	308.013	3.204	30	50	DGEA	
Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1	28957536	XIHNPESLQVKWSK-IZZDOVSWSA-N	317.344	3.321	30	50	DGEA	
C[C@@H](N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)C1CCC1	328626336	LOUQXCJFGFBNKJ-KBRIMQKVSA-N	302.418	3.456	30	50	DGEA	
C=CCNC(=O)c1cccnc1-c1ccc(OC)c2ncccc12	32551061	HMRFMBYEIVXDCE-UHFFFAOYSA-N	319.364	3.221	30	50	DGEA	
C=CCN1C[C@@H](C)N(C(=O)Nc2c(C)cccc2OC)C[C@H]1C	96166044	CTCMLDKWKOCEDP-HUUCEWRRSA-N	317.433	3.116	30	50	DGEA	
C#CCCC1(CCC(=O)NCC2(c3cccc(F)c3)CC2)N=N1	952881230	LOPKSOBJFXHCTR-UHFFFAOYSA-N	313.376	3.329	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)SC1=S	15016468	PWEKPUVJMHMRTO-LCYFTJDESA-N	305.424	3.391	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(C)cc(C)c2)cc1	337659	FNTLHVFCGBSMTC-UHFFFAOYSA-N	318.398	3.327	30	50	DGEA	
CCOc1ccc(C2=CCN(c3cnc(C#N)cn3)CC2)cc1	128866761	BVHVBTHTKKFGKJ-UHFFFAOYSA-N	306.369	3.041	30	50	DGEA	
Cc1ccc2c(c1)/C(=N\Nc1cccc3cccnc13)C(=O)N2	4751108	PCUVCYZBIDXHRD-UHFFFAOYSA-N	302.337	3.312	30	50	DGEA	
C=C(C)COc1cccc(C(=O)NC[C@@H]2CC(C(C)C)=NO2)c1	55100320	CDPMQZGJXAUGFA-INIZCTEOSA-N	316.401	3.172	30	50	DGEA	
COc1cc(/C=C/C(=O)c2occc2C)cc([N+](=O)[O-])c1O	119005224	PWLZQRCLQZZYAE-ONEGZZNKSA-N	303.270	3.107	30	50	DGEA	
COc1ccc(-c2noc(CNc3ccc(F)c(C#N)c3)n2)cc1	364730183	PCLLPABMZZPTGT-UHFFFAOYSA-N	324.315	3.368	30	50	DGEA	
C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)c1c(C)nc2ncccn12	210084600	IFIWOBAMOUHVNA-HOTGVXAUSA-N	322.412	3.329	30	50	DGEA	
C[C@H]1CCCN1C/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328614133	VLWAZIDSHKUWRZ-YXJHDRRASA-N	302.418	3.205	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)[C@@H](C)[C@@H](C)O3)N=N1	2325891502	LHDJTMJAATYONN-QWHCGFSZSA-N	311.385	3.266	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)[C@@H]2CCCc3cccnc32)N=N1	2325892467	OIDGYFKZHXOAJU-OAHLLOKOSA-N	310.401	3.273	30	50	DGEA	
COc1ccc(-c2nn(CCC#N)cc2C(=O)OC(C)C)cc1	3415888	WSMHXZABKBTVEO-UHFFFAOYSA-N	313.357	3.038	30	50	DGEA	
O=C1N/C(=N\c2ccccn2)S[C@H]1Cc1cccc(Cl)c1	17862946	JTYUSBDJOYQQPJ-LBPRGKRZSA-N	317.801	3.197	30	50	DGEA	
CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccccc2)cc1	18250252	JCWCFJDMTRMFON-UHFFFAOYSA-N	312.369	3.053	30	50	DGEA	
Cc1cnccc1CN(C)Cc1ccc(C#CC(C)(C)O)s1	67648854	YARRQAFDWFORMQ-UHFFFAOYSA-N	314.454	3.206	30	50	DGEA	
C=C/C(O)=N/[C@@H](CC)c1ccccc1OCC(=O)N1CCCC1	328599461	SFQNLFAHCUFBHG-HNNXBMFYSA-N	316.401	3.281	30	50	DGEA	
N#Cc1csc(CSc2nnc(C(F)(F)F)s2)n1	416906700	LEXMTXRLSXNIIN-UHFFFAOYSA-N	308.335	3.177	30	50	DGEA	
C=CCN1C[C@@H](C)N(Cc2cccc(Cn3cccn3)c2)C[C@H]1C	820478037	HLIRVMDJFSLATI-QZTJIDSGSA-N	324.472	3.012	30	50	DGEA	
CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C#N	4144662	NELBBNFHJUDEQE-NEPJUHHUSA-N	320.414	3.320	30	50	DGEA	
O=[N+]([O-])/C(=N/Nc1ccccc1)c1ccc(Br)cc1	4826018	ADAXUEZSYYSYBJ-DTQAZKPQSA-N	320.146	3.500	30	50	DGEA	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccn(-c3cccc(C#N)c3)n2)[C@@H]1C	407960259	ZFTIEWRUGWSCOU-QLFBSQMISA-N	322.412	3.251	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@H]1C	191021400	SUJHLGHGAOQYMS-UONOGXRCSA-N	319.453	3.233	30	50	DGEA	
O=C1c2ccccc2N[C@H](c2ccco2)N1/N=C/c1ccco1	271428	DHYOXIWFGKAZBE-GYKGCMEESA-N	307.309	3.473	30	50	DGEA	
COc1cccc(/C(C)=N\N2CCN(c3ccccc3)CC2)c1	46634	YZJKZTDSEJXIFF-SILNSSARSA-N	309.413	3.241	30	50	DGEA	
Oc1ccccc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S	1272310	HPTVVZIBCMAXQP-RQZCQDPDSA-N	314.345	3.335	30	50	DGEA	
C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccccn1	4738417	SBKGFBBQADYIJZ-AWQFTUOYSA-N	309.398	3.411	30	50	DGEA	
C=C(C)CN(C)C(=O)C1(N2CCCCC2)Cc2ccccc2C1	12718733	USUVMIQMYUUAHR-UHFFFAOYSA-N	312.457	3.044	30	50	DGEA	
COc1ncc(CN2CCC[C@@H]2[C@H](C#N)c2ccccc2)c(C)n1	375610895	HMWNHHYDNNTLLB-QZTJIDSGSA-N	322.412	3.065	30	50	DGEA	
CC1(C)OB(c2ccc(OCC(F)(F)F)cc2F)OC1(C)C	380893536	GQALGUHSMHYFQC-UHFFFAOYSA-N	320.091	3.066	30	50	DGEA	
C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc21	408512988	FEAGWMXJHNVABE-QUCCMNQESA-N	304.393	3.358	30	50	DGEA	
CN1CC[C@@H](N(C)C(=O)c2cccc(-c3cccc(C#N)c3)c2)C1	426739610	DMWDALRVXJEPHS-LJQANCHMSA-N	319.408	3.001	30	50	DGEA	
N#Cc1nc(N2CCC[C@H](c3ccncc3)C2)sc1Cl	596253940	HTWZJLFWTPKGSG-NSHDSACASA-N	304.806	3.447	30	50	DGEA	
C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H](C(=O)O)C1	630293200	MESYRRXRKHACLO-SJORKVTESA-N	315.413	3.482	30	50	DGEA	
CC#CC(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1	801141674	QDFXTDYLQMJWOP-UHFFFAOYSA-N	300.745	3.276	30	50	DGEA	
COc1cc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O	1422970	FRZCCMRZTWHQLO-NSHDSACASA-N	316.353	3.075	30	50	DGEA	biogenic
C=CCN(Cc1cccc(OC)c1)C(=O)c1c(O)cccc1F	55255503	IKZDDDKRUONSFI-UHFFFAOYSA-N	315.344	3.368	30	50	DGEA	
C#CC(C)(C)NC(=O)c1c(-c2ccccc2Cl)noc1C	2577596	JYYQXFVENFDEBY-UHFFFAOYSA-N	302.761	3.445	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)Cc1c(O)cccc1-2	71763727	POZBMIMBTONEGM-UHFFFAOYSA-N	315.332	3.185	30	50	DGEA	
C=CCOc1cccc(NC(=O)N2CCCCC[C@@H]2CO)c1	97425156	PKDPIENBPJIRSB-OAHLLOKOSA-N	304.390	3.020	30	50	DGEA	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)CCc1ccccc1	5101597	DHMBWBBGJSTDQQ-UHFFFAOYSA-N	316.788	3.331	30	50	DGEA	
C=CCc1ccccc1OC[C@H](O)CN1[C@H](C)CCC[C@H]1C	11612217	WKGNRPVVXGGWCM-JFIYKMOQSA-N	303.446	3.418	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(C(F)(F)F)cc2)C1=O	12342667	ZSPBXQCYXQGIJI-DHZHZOJOSA-N	311.284	3.375	30	50	DGEA	
N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl	4663788	VKHQIJDIKYMENF-WTKPLQERSA-N	314.983	3.441	30	50	DGEA	
Cc1cc(S(=O)(=O)Nc2cccc(C)c2C#N)c(C)s1	181147535	VTASFKMZJJKXGY-UHFFFAOYSA-N	306.412	3.346	30	50	DGEA	
N#C[C@H]1CCCN(C(=O)NCc2cc(Cl)ccc2Cl)C1	534589471	DHYUYQMOQRTXCV-SNVBAGLBSA-N	312.200	3.439	30	50	DGEA	
Cc1nc2n(n1)[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	528438	BUHILMBBYCSUBJ-INIZCTEOSA-N	308.385	3.245	30	50	DGEA	
NC(=S)N/N=C/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	4991203	WNIHCDKRHQZZIR-RGVLZGJSSA-N	313.470	3.322	30	50	DGEA	
CCc1cnc(C)nc1N1CCC(C#N)(c2ccccc2)CC1	65417725	DIKOJNNMTFVJHW-UHFFFAOYSA-N	306.413	3.409	30	50	DGEA	
Cc1sc(C)c(B2OC(C)(C)C(C)(C)O2)c1Br	198438764	KEBHAGARJOBBEJ-UHFFFAOYSA-N	317.057	3.427	30	50	DGEA	
O[C@H](C#CCN1CCCC[C@H]1c1cccnc1)c1ccccc1	245257383	ZDUIFRUINDFUOW-VQTJNVASSA-N	306.409	3.346	30	50	DGEA	biogenic
N#C[C@@H]1CCCN(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1	426518299	JMPAKJPAVCJECM-NSHDSACASA-N	316.792	3.266	30	50	DGEA	
C[C@H](c1cccc(C#N)c1)N(C)C[C@@H](O)C[C@H](O)c1ccccc1	878728735	QEVJAVNZSYYBCD-XPGWFJOJSA-N	324.424	3.036	30	50	DGEA	
N#Cc1ccccc1CN1CCC(Cc2ccc(O)nc2)CC1	1772707263	ULTDTZJWLICYIL-UHFFFAOYSA-N	307.397	3.114	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2c3cccc(F)c3O[C@H]2C)N=N1	1875381710	FGPMMUQAJOXSAP-NHYWBVRUSA-N	315.348	3.120	30	50	DGEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC	4192483	SFWQETYUUJQLEE-UHFFFAOYSA-N	308.385	3.288	30	50	DGEA	
Cc1noc([C@@H](/N=C(/O)CCc2ccco2)C2CCOCC2)n1	328608816	BIWQZNIONHUULD-HNNXBMFYSA-N	319.361	3.028	30	50	DGEA	
N#CC1(c2ccccc2)CCN(C(=O)c2cc(Cl)c[nH]2)CC1	215131642	QNLGLWQBLVQGHN-UHFFFAOYSA-N	313.788	3.366	30	50	DGEA	
C=C1CC(C)(C(=O)NCc2nccn2CCc2ccccc2)C1	606445275	UPOUIARGIZRIFM-UHFFFAOYSA-N	309.413	3.098	30	50	DGEA	
CC1(C)OB(c2cc3ccc(C(F)(F)F)cc3[nH]2)OC1(C)C	217047966	AIDAEVJGIFTDHC-UHFFFAOYSA-N	311.112	3.486	30	50	DGEA	
CC(C)CO[C@@H]1CCN(C(O)=Nc2cnc3c(c2)CCCC3)C1	329333080	NFAOLKYAAJAQCN-MRXNPFEDSA-N	317.433	3.253	30	50	DGEA	
CC(C)c1nocc1CN[C@@H]1CCC[C@@H]1C1(C#N)CCOCC1	2325773875	QKBTZOLQMGOKGK-JKSUJKDBSA-N	317.433	3.377	30	50	DGEA	
COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1	49399	MHWBEAKNLVAWFJ-UFFVCSGVSA-N	322.368	3.056	30	50	DGEA	
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	1847520	ZNJXRXXJPIFFAO-UHFFFAOYSA-N	300.145	3.277	30	50	DGEA	in-vitro
C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1ccc(C)o1	4611281	YOMZPGUGBDWVTQ-VXLYETTFSA-N	306.329	3.244	30	50	DGEA	
COC(=O)[C@H]([C@@H](c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]	4839295	GCGXBTKYDQGCMJ-IRXDYDNUSA-N	324.336	3.118	30	50	DGEA	
COc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1	379476097	SBFFVWNJNYFDCJ-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	
CC#CCCNC(=O)c1ccc(Br)cc1Cl	163345072	LYKGSXHJIIDDJP-UHFFFAOYSA-N	300.583	3.246	30	50	DGEA	
C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N	51319	LGKSSQBWNNFMIQ-UHFFFAOYSA-N	302.380	3.461	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2cc(C)cnc2F)N=N1	2325892827	IFLIUVMOODCJRG-LBPRGKRZSA-N	302.353	3.062	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1	4870030	CJLTZPUMLJLLAU-UHFFFAOYSA-N	310.353	3.462	30	50	DGEA	
CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1	4870884	RPGCSVVYEJMBDA-AWEZNQCLSA-N	307.777	3.425	30	50	DGEA	
C=CCNC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C	13331066	TWBGTFODVVHAME-UHFFFAOYSA-N	318.421	3.160	30	50	DGEA	
N#CC1(C#N)[C@@H]2C=C(c3ccccc3)[C@H]3C=C[C@H]([C@H]32)C1(C#N)C#N	230115177	NZLAZQYFEXGYBX-DDBAPUKQSA-N	308.344	3.199	30	50	DGEA	
CC1(C)CC[C@@H](CNC(=O)[C@]2(C#N)CC3CCC2CC3)OC1	914303043	PFCCBRUELYBARJ-GULCKSEBSA-N	304.434	3.028	30	50	DGEA	
CCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(SC)SC1=O	462002	NKEYNBGMBXJBNY-YFHOEESVSA-N	324.383	3.327	30	50	DGEA	
N/C(Cc1cccs1)=N\OC(=O)C12CC3CC(CC(C3)C1)C2	4264166	BJZVMTYRGOUGNP-UHFFFAOYSA-N	318.442	3.322	30	50	DGEA	
Cc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1	4348945	FVIRKLWAXSFGES-VCHYOVAHSA-N	302.341	3.261	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2nc3ccccc3n2C)cc1OC	4649888	MMKYLZDOGWXAQN-CSKARUKUSA-N	322.364	3.487	30	50	DGEA	
N#Cc1cccc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)n1	247648264	LDJBGGWSTGFNOO-HKUYNNGSSA-N	318.424	3.054	30	50	DGEA	
N#Cc1cn[nH]c1NCc1cc(Br)c(Cl)s1	253393559	IQYCBVAUCPZZFH-UHFFFAOYSA-N	317.599	3.371	30	50	DGEA	
OC1=N[C@@H](/C(O)=N/Cc2ccc(O)c3ncccc23)CCCC1	328600750	ZMIOVRWEHZXOLK-CYBMUJFWSA-N	313.357	3.296	30	50	DGEA	
N#Cc1c(N2CCC[C@H](F)C2)nc2c(c1C#N)CCCCCC2	408109592	YLXOHOAYVNSFER-ZDUSSCGKSA-N	312.392	3.422	30	50	DGEA	
CCCCCCCC(=O)N[C@H]1CCO[C@H](c2cnn(C)c2)C1	408518158	VUZHJIWMJJOHTP-HOTGVXAUSA-N	307.438	3.117	30	50	DGEA	
CC(C)c1cc(C(=O)N(C)CCc2cccc(C#N)c2)cc(O)n1	863436772	LCUDMRKITSABBD-UHFFFAOYSA-N	323.396	3.097	30	50	DGEA	
CC(C)/N=C(/S)N1CCN(C/C=C/c2ccccc2)CC1	13519951	YWHWPTDJZVLXPL-RMKNXTFCSA-N	303.475	3.012	30	50	DGEA	
C=C(C)COCCNC(=O)CCc1c[nH]c2c(C)cccc12	136161602	WDRAGRLGUNEKLX-UHFFFAOYSA-N	300.402	3.118	30	50	DGEA	
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	257345496	WSCUHXPGYUMQEX-OPGKDVISSA-N	302.414	3.058	30	50	DGEA	in-vitro
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cc2cccs2)cn1	328620370	GYGUQNUQLROOFD-GOEBONIOSA-N	319.430	3.384	30	50	DGEA	
N#Cc1cc(C(F)(F)F)cc(N2CC[C@@H](c3ccncc3)C2)n1	865914499	NCGOAGGTOQSOTP-GFCCVEGCSA-N	318.302	3.361	30	50	DGEA	
C#CCCC1(CCC(=O)NC2CCC3(CC2)CC3(F)F)N=N1	952881452	OHABXHWIMFPUCN-UHFFFAOYSA-N	309.360	3.426	30	50	DGEA	
COC(=O)[C@@H]([C@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]	2854315	XHMIIVKCSKHNFX-IAGOWNOFSA-N	324.336	3.118	30	50	DGEA	
COC(=O)[C@H]([C@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]	2854316	XHMIIVKCSKHNFX-SJORKVTESA-N	324.336	3.118	30	50	DGEA	
Cc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1	5981750	MXEAFSNQGLXPDI-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
CC(=O)/C=C1\NC(=O)c2c(C)cc(C)nc2N1c1ccccc1	13126744	SSMTUWOTXCQUQD-XNTDXEJSSA-N	307.353	3.010	30	50	DGEA	
C=CCC(O)(CC=C)CNCc1c[nH]nc1-c1ccc(F)cc1	55098941	RXEJLBDKPHLTGY-UHFFFAOYSA-N	315.392	3.189	30	50	DGEA	
CCN(CC)c1ccc(C=Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	238997312	AEPXATNFMPICLZ-UHFFFAOYSA-N	308.385	3.453	30	50	DGEA	
N#CCC[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@H]([C@H]1[C@@H]([C@@H]63)[C@H]7%10)[C@H]1[C@H]9[C@H]([C@@H]58)[C@H]4[C@H]12	257355330	AHGBASBHMMGEBG-YOHPLTDYSA-N	313.444	3.134	30	50	DGEA	
CCCC(=O)Nc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1	404973396	UBAXDTQDHKPCSH-UHFFFAOYSA-N	303.211	3.033	30	50	DGEA	
N#Cc1cc(F)ccc1NC(=O)C(=O)c1ccc(Cl)s1	428502706	YTWSAIRPGXXCKN-UHFFFAOYSA-N	308.721	3.234	30	50	DGEA	
N#CC1CC(O)(CN[C@@H](CC2CC2)c2ccc(Cl)cc2)C1	2325777160	ITZWZPWNAMACBB-PWZRNIHTSA-N	304.821	3.435	30	50	DGEA	
Cn1cc([C@H](NCC#Cc2ccccc2F)c2ccccc2)cn1	2325827682	NGPLIRSLGAXCQP-HXUWFJFHSA-N	319.383	3.290	30	50	DGEA	
C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1	3907727	SZRLUKFNVNZUDL-UHFFFAOYSA-N	307.147	3.020	30	50	DGEA	
CN1CCCC[C@@H]1C#CC(O)(c1ccccc1)c1ccccc1	5092226	QPSGWSBZUFXGMK-HXUWFJFHSA-N	305.421	3.410	30	50	DGEA	
C=C/C(O)=N/C[C@H](c1c(F)cccc1F)N1C[C@H](C)O[C@H](C)C1	328596890	BGLFTUKQMCTADL-TYNCELHUSA-N	324.371	3.258	30	50	DGEA	
CCOc1cc(N=C(O)N2CCC[C@@H](C(=N)O)C2)ccc1C	330559845	XZTDZTRYQFKMGF-GFCCVEGCSA-N	305.378	3.186	30	50	DGEA	
O=C([C@H]1CO1)N1CCC(c2cccc(Cl)c2Cl)CC1	1875372751	MCKZJQQPWHQOEJ-GFCCVEGCSA-N	300.185	3.098	30	50	DGEA	
C=CCc1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)[nH]c1=O	9288035	MTDAZKSCEXDTMU-UHFFFAOYSA-N	321.384	3.110	30	50	DGEA	
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)=C1Cl	13111928	PFXYKKOYWRMWQO-REZTVBANSA-N	305.717	3.374	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@H]3C(c4ccccc4)=C[C@@H]32)C1(C#N)C#N	101044714	LCBHZFLCUUWZEX-OWSLCNJRSA-N	308.344	3.199	30	50	DGEA	
CC1(C)OB(c2ccc(CN3CCCCC3)s2)OC1(C)C	169905155	KDPVLCCGXRCQCV-UHFFFAOYSA-N	307.268	3.033	30	50	DGEA	
C=C[C@@](C)(O)CC(=O)NCC1(c2cccs2)CCCCC1	253420462	XKBBGYHJAIYKJQ-MRXNPFEDSA-N	307.459	3.393	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cc1	269747353	BCRACWBRSDDJGX-QAPCUYQASA-N	314.335	3.144	30	50	DGEA	
CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1	193806	PBZZESVJZKTUPX-UHFFFAOYSA-N	303.361	3.398	30	50	DGEA	
CCOC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1	100664475	CEJSNBKRUHMFNC-KRWDZBQOSA-N	315.413	3.023	30	50	DGEA	
N#Cc1c(-c2ccco2)cc(-c2ccc3c(c2)OCO3)nc1N	67692001	JMZLIHLBNKISNQ-UHFFFAOYSA-N	305.293	3.191	30	50	DGEA	
COc1ccccc1[C@@H]1C[C@@H](C(F)F)n2ncc(C#N)c2N1	2785003	RDENDGCXKXFYSL-RYUDHWBXSA-N	304.300	3.126	30	50	DGEA	
N#Cc1cccnc1N[C@H]1CCCN(Cc2ccccc2F)C1	72435248	WHAUZVXXVMMIAO-INIZCTEOSA-N	310.376	3.169	30	50	DGEA	
CCO[C@H](C(=O)Nc1ccc(C#N)c(C#N)c1)c1ccccc1	173097903	RPJHVNWBWPLJJY-KRWDZBQOSA-N	305.337	3.146	30	50	DGEA	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1	4182296	CJCJYOWQEWGTIK-CNHKJKLMSA-N	310.235	3.455	30	50	DGEA	
COc1ncc(CN(Cc2ccc(C#N)cc2)C(C)C)c(C)n1	337130344	JACVWPLVLIHJSA-UHFFFAOYSA-N	310.401	3.076	30	50	DGEA	
Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1	227046	XOBQIECJJXHBKH-UHFFFAOYSA-N	301.349	3.471	30	50	DGEA	
CCc1cccc2c(C#N)cn(CC(=O)NCc3cccs3)c12	555524	RJZVIGDIWCJGHZ-UHFFFAOYSA-N	323.421	3.453	30	50	DGEA	
COc1ccc2c(c1)CN(c1nc(C#N)c(Cl)s1)CCO2	1327715265	UZRGXOMXXISAOW-UHFFFAOYSA-N	321.789	3.076	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1c(C)nn(C)c1C	328625767	KZJRAUAEFYSFPH-GFCCVEGCSA-N	318.446	3.227	30	50	DGEA	
O=C1c2ccccc2N[C@@H](c2c[nH]nc2-c2ccccc2)N1O	13139453	RQFGMMDOEYXKTC-MRXNPFEDSA-N	306.325	3.032	30	50	DGEA	
Cn1ncc2c1CCC[C@H]2NCc1ccc(C#N)c(Cl)c1	619755159	UQXCMLYGMMYMNY-OAHLLOKOSA-N	300.793	3.112	30	50	DGEA	
N#CC#Cc1ccc(NC(=O)OC2[C@@H]3CCC#CCC[C@@H]23)cc1	257355103	LVFLVSUFJDGHRN-IAGOWNOFSA-N	304.349	3.302	30	50	DGEA	
C=CCC(=O)NC[C@H]1Cc2cc(-c3ccc(C)cn3)ccc2O1	11790343	XFUXPQCDFAJEJB-MRXNPFEDSA-N	308.381	3.053	30	50	DGEA	
Oc1cccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c1	1279658	YKGPCOXUNKYVDT-RQZCQDPDSA-N	314.345	3.335	30	50	DGEA	
CC[C@@H](C(=O)O/N=C(\N)c1ccc(OC)cc1)c1ccccc1	4845282	IXCOKPQXOSBIOP-MRXNPFEDSA-N	312.369	3.053	30	50	DGEA	
O=C1N/C(=N/c2ccc(F)cc2)S[C@H]1Cc1ccc(F)cc1	5649536	HSBFMPCYFMWBFX-AWEZNQCLSA-N	318.348	3.427	30	50	DGEA	
N#C[C@@H]1CCCN(Cc2cnc3c(-c4ccccc4)cnn3c2)C1	67856212	WNEUOQFGMNIESC-HNNXBMFYSA-N	317.396	3.132	30	50	DGEA	
N#CC1(C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)CCC1	134778380	BNQXQDCJGIYMIY-AWEZNQCLSA-N	322.767	3.073	30	50	DGEA	
COc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccoc2C2CC2)cc1	408515799	JSACBALOWMMULH-OAHLLOKOSA-N	324.336	3.127	30	50	DGEA	
C=CCC1(C(=O)N2CCCC[C@@H](SCC)C2)CCOCC1	424662653	JQYQTCYODWJSKR-OAHLLOKOSA-N	311.491	3.494	30	50	DGEA	
C=CCn1c([C@H](NC(=O)c2ccccc2)C(C)C)n[nH]c1=S	366581	URANZJIWUPQVLH-CYBMUJFWSA-N	316.430	3.254	30	50	DGEA	
Cc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C	2947739	MNXFAHBZZGEGPQ-UHFFFAOYSA-N	311.224	3.298	30	50	DGEA	
CCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2F)c1	4855998	FLOBYZKJTULFIH-UHFFFAOYSA-N	312.300	3.126	30	50	DGEA	
COC(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1	4867781	FPOAYINXSUGSJE-UHFFFAOYSA-N	312.300	3.045	30	50	DGEA	
N#CC1(c2nc(-c3cccc([C@H](O)CF)c3)no2)CCCC1	1875276501	TZTVMRJBFBFICZ-CYBMUJFWSA-N	301.321	3.075	30	50	DGEA	
CCc1cccc2c(NC3CCN(C(C)=O)CC3)c(C#N)cnc12	170631998	UZWRFACZJFJRRD-UHFFFAOYSA-N	322.412	3.092	30	50	DGEA	
COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1	61183	QLTKTTIKQFRHQF-DEDYPNTBSA-N	321.380	3.244	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2ncoc2-c2ccccc2)N=N1	2325892726	ZGJXXGMLUXHCRV-UHFFFAOYSA-N	322.368	3.314	30	50	DGEA	
Cc1ccsc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5423078	RILSZMXYVFLKSI-NTUHNPAUSA-N	306.303	3.319	30	50	DGEA	
COc1ccccc1CC(=O)Nc1sc(C)c(C)c1C#N	6741174	ADRBNFUXGMQAKN-UHFFFAOYSA-N	300.383	3.426	30	50	DGEA	
N#Cc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccco2)nc1N	71735551	KWEYKRUPGXLQMR-UHFFFAOYSA-N	305.293	3.161	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)N1C[C@H](c2ccsc2)O[C@H](C)C1	253420728	LFHMJGDQAHKKEE-DTZQCDIJSA-N	321.442	3.018	30	50	DGEA	
CCCCO[C@@H](C)/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1	328622570	IMECHOOBCIWSMM-XIRDDKMYSA-N	319.449	3.236	30	50	DGEA	
Cc1ccc2nc([C@H]3CCCN3c3ccc(C#N)cn3)[nH]c2c1	408513154	KDISHHUJAVCUIA-MRXNPFEDSA-N	303.369	3.480	30	50	DGEA	
CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCCC#N	1615588377	FEBJYLMPHBAYQV-LSDHHAIUSA-N	309.454	3.161	30	50	DGEA	
Cc1cc(C)n(CC(=O)Nc2ccccc2C(C)C)c(=O)c1C#N	4384513	CCJVJILHSBWUHA-UHFFFAOYSA-N	323.396	3.099	30	50	DGEA	
COc1cc(NC=C2C(=O)c3ccccc3C2=O)cc(OC)c1	100302307	WZECUSJLGLASSY-UHFFFAOYSA-N	309.321	3.079	30	50	DGEA	
Cc1cccc(N(CCC#N)S(=O)(=O)c2ccsc2)c1	349969063	FUSGFBNRAOVCLC-UHFFFAOYSA-N	306.412	3.166	30	50	DGEA	
CCCCCCCC(=O)N1CCC([C@@H]2NC(=O)C2(C)C)CC1	408517372	DJWMGTOMFWVDCR-INIZCTEOSA-N	308.466	3.110	30	50	DGEA	
COCc1csc(CNc2nc3c(C#N)cccc3n2C)c1	888102359	ZBLWEGHBPZEQLQ-UHFFFAOYSA-N	312.398	3.265	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2cccc(OCC)c2O)SC1=S	1196497	YGIPTNPFYRPPQR-FMIVXFBMSA-N	321.423	3.178	30	50	DGEA	
COCC(C)(C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl	157973052	SDULUSDIGAAIOY-LLVKDONJSA-N	315.200	3.347	30	50	DGEA	
CC1(C)OB(c2ccc(/C=N\Cc3ccco3)cc2)OC1(C)C	382595935	IIAOBOBJQMILAT-NDENLUEZSA-N	311.190	3.198	30	50	DGEA	
Cc1cc(C#N)cc(N[C@H]2CCCN(c3ccccc3F)C2)n1	588008763	YREIJXVAXZFESB-HNNXBMFYSA-N	310.376	3.482	30	50	DGEA	
C#CCCC1(CCC(=O)N2C[C@@H]3CCCN3c3ccccc32)N=N1	952882846	YCOCIEMXMFBJIM-HNNXBMFYSA-N	322.412	3.358	30	50	DGEA	
Cc1c(CN2CCOc3ccc(Cl)cc3C2)cc(C#N)n1C	952981962	NGVCHRXHCMBFSF-UHFFFAOYSA-N	315.804	3.253	30	50	DGEA	
N#CCc1ccc(CNc2ncnc(-c3ccccc3)n2)cc1	1458456019	QAPVOZHVNJARSP-UHFFFAOYSA-N	301.353	3.217	30	50	DGEA	
CCSC1=N/C(=C\c2ccc(OC(C)=O)cc2)C(=O)S1	4755261	QFLQXMVFCBQAFE-WQLSENKSSA-N	307.396	3.335	30	50	DGEA	
COc1ccc([C@@H]2CCCN2C[C@@H](C#N)CCC#N)c(OC)c1	229254049	SGPLYMROVHBXTR-PBHICJAKSA-N	313.401	3.284	30	50	DGEA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C2(C#N)CCOCC2)C1	121737657	UIHSYXWMSAXPCY-HOTGVXAUSA-N	312.413	3.020	30	50	DGEA	
Cc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1	5814684	DTDCYVFTPDCUOC-ISLYRVAYSA-N	315.394	3.441	30	50	DGEA	
C/C(=N/O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1	13858365	NINUNZUZKJLDFY-SWNXQHNESA-N	318.686	3.446	30	50	DGEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(F)cc2C)C1	91847548	OOSKQTSKEJHUSH-QGZVFWFLSA-N	305.349	3.017	30	50	DGEA	
Cc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1	1250607	KYACOKBBSBNWNW-WOJGMQOQSA-N	324.409	3.336	30	50	DGEA	
C=CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	6701637	KMIRBUYNFVGQKX-UHFFFAOYSA-N	307.346	3.191	30	50	DGEA	
N#Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1	72117347	GRQRVXBZOBIISE-OAHLLOKOSA-N	306.369	3.344	30	50	DGEA	
C[C@@H]1CCC[C@](C#N)(NC(=O)CCC(=O)c2cccs2)C1	116804416	WSBPJAZIKDTTNG-WBMJQRKESA-N	304.415	3.300	30	50	DGEA	
C=CCn1cnnc1SCC1(C)COc2cscc2OC1	1775991004	BYABGCHIHKMOAX-UHFFFAOYSA-N	323.443	3.095	30	50	DGEA	
O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	4905342	PCYUYUSXDMKQTM-FPLPWBNLSA-N	312.281	3.132	30	50	DGEA	
N#Cc1cccnc1N1CCC([C@@H](O)c2ccc(F)cc2)CC1	301195562	JSDIQEOHUHQAPI-KRWDZBQOSA-N	311.360	3.042	30	50	DGEA	
Cc1cccc2c1CCN(C(=O)/C=C/c1cccc(C#N)c1)C2	171542453	DJYCOYDEVOPFGQ-CMDGGOBGSA-N	302.377	3.465	30	50	DGEA	
COc1cc(C#N)cc(Cl)c1OCC(=O)c1ccccc1	4827677	PPLXWLQBWOKCES-UHFFFAOYSA-N	301.729	3.482	30	50	DGEA	
C=CCOc1ccccc1CN(CC)C(=O)c1c(C)n[nH]c1C	55383701	WZZOEPAIGHGGOF-UHFFFAOYSA-N	313.401	3.254	30	50	DGEA	
C=C[C@H](C)NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C	362585170	AKEQWSOSTVGYJK-NSHDSACASA-N	317.820	3.376	30	50	DGEA	
CC(C)(C)[C@H]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@@H]1O	408194186	HCOVDRMFMYEVQZ-RDJZCZTQSA-N	313.445	3.065	30	50	DGEA	
CC(C)(Cc1ccc(F)cc1)NC(=O)N1CCC[C@H](C#N)C1	534673798	BGVVFNDDAOZGFN-CQSZACIVSA-N	303.381	3.092	30	50	DGEA	
C=CC[C@H](C(=O)N(C)Cc1cc(OC)ns1)c1ccccc1	952995315	IJKNHBVJZCSWLN-HNNXBMFYSA-N	316.426	3.470	30	50	DGEA	
C=CCN1C(=O)N[C@H]2C[C@@]1(C1CCC1)Oc1ccc(CC#N)cc12	1875294021	KXXBYCCFGYDTIW-LPHOPBHVSA-N	323.396	3.284	30	50	DGEA	
C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Oc1ccc(F)cc1F	2893021	ABKPCJYZQKKXBD-CHWSQXEVSA-N	322.307	3.182	30	50	DGEA	
Cc1ccc([C@H]2COCCN2Cc2cn3ccccc3c2C#N)o1	116897010	REYOHIRZPVUJRP-GOSISDBHSA-N	321.380	3.286	30	50	DGEA	
CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1	199477259	XQVDUVOVGVKJTI-UHFFFAOYSA-N	310.224	3.003	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)N2	257356512	IRHRXMLIAVVPHC-MGGVOPSTSA-N	301.430	3.387	30	50	DGEA	
CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1snc(C)c1C#N	298639505	NLNLWAVSYLENGL-YPMHNXCESA-N	307.419	3.247	30	50	DGEA	
CCO[C@@H]1C[C@@H](Nc2c(Cl)cccc2C#N)[C@@]12CCCO2	612664397	MWGFHQZZOWLQSA-FMKPAKJESA-N	306.793	3.350	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1	725326734	RFZJOGHCLALKCH-PXAZEXFGSA-N	323.242	3.480	30	50	DGEA	
Cc1cc[n+]([C@@H](C)C(=O)c2ccc(Br)cc2)cc1	3131057	RMMSEILYIXMBOX-LBPRGKRZSA-N	305.195	3.489	30	50	DGEA	
COc1ccc(C)cc1NC(=O)CSc1ncccc1C#N	7051422	NCFDFOMRCPKAHF-UHFFFAOYSA-N	313.382	3.001	30	50	DGEA	
C=CCOc1c(Cl)cc(CNCC2CCNCC2)cc1OC	10434741	UXLYHPURCHIVLA-UHFFFAOYSA-N	324.852	3.003	30	50	DGEA	
C=CCN(Cc1cccnc1)C(=O)c1cccc(NC(=O)CC)c1	55195528	KSZZTNWCKBEWKJ-UHFFFAOYSA-N	323.396	3.259	30	50	DGEA	
CCc1cccc(OC2CN(Cc3cc(C#N)n(C)c3C)C2)c1	72137373	AVMVGWMQDAFWKX-UHFFFAOYSA-N	309.413	3.031	30	50	DGEA	
O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C\C=C\c1ccccc1	252507675	WRGFRFKKKHGQNJ-MBXCTOFRSA-N	320.304	3.496	30	50	DGEA	
N#Cc1cc(F)c(N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c(F)c1	253417099	SJSFEJUZELHKNY-BBRMVZONSA-N	318.298	3.288	30	50	DGEA	
C[C@@H](CC#N)N(C)C(=O)c1ccc(-c2noc(C(F)F)n2)cc1	281003523	MWIWLXCHZQDIFK-VIFPVBQESA-N	320.299	3.048	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H]2CC23CCCCC3)cn1	328617688	CZVPVMGDBNICDV-SOUVJXGZSA-N	303.406	3.177	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)CCc2ccccn2)[C@@H]1c1cccnc1	328621249	HPSWBZPKBFOLBZ-LPHOPBHVSA-N	324.428	3.059	30	50	DGEA	
Cc1noc(Cl)c1CCC(O)=Nc1c2c(nn1C)CCC2	329214121	KQEWIMFEYNICTO-UHFFFAOYSA-N	308.769	3.079	30	50	DGEA	
CC[C@@H](/N=C(/O)c1c(C)nn(C)c1C)c1nc2ccccc2[nH]1	330032868	SOLGTPQLWJWRNC-GFCCVEGCSA-N	311.389	3.369	30	50	DGEA	
CC#CCN1CCC=C(CCNC(=O)c2ccccc2Cl)C1	65404760	YZQMQJQJUJWKEQ-UHFFFAOYSA-N	316.832	3.115	30	50	DGEA	
N#Cc1ccc2c(c1)N(Cc1ccccc1F)C(=O)[C@@H]1CCCN21	1386634	DMHTXJVOEFWBJA-KRWDZBQOSA-N	321.355	3.213	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)NCc1cscn1	328620676	HHHBOHAHSGKXIZ-SNVBAGLBSA-N	322.459	3.032	30	50	DGEA	
Cc1cc(-c2cc(C3(C#N)CC3)ccc2F)ccc1CC(N)=O	1875304038	XOSBNJMANBUXNU-UHFFFAOYSA-N	308.356	3.384	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2)CC1	95495792	RMIWINONAYEREJ-UHFFFAOYSA-N	301.390	3.370	30	50	DGEA	in-vitro
OC1(CC#CCN2CCCC2)c2ccccc2-c2ccccc21	2303376	BPRZWPVISQFAJP-UHFFFAOYSA-N	303.405	3.392	30	50	DGEA	
COc1cc(/C=N/Nc2cccc3cccnc23)cc(OC)c1O	4751102	TUZYUBDWZPMAMO-RGVLZGJSSA-N	323.352	3.404	30	50	DGEA	
Cc1ccc(/C=C/C(=O)c2sc(C(N)=S)nc2C)cc1	6487040	UFGYUVDPHVWSFR-BQYQJAHWSA-N	302.424	3.290	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)N[C@H](CC)c1nc(C)no1	55282297	ALASRVFGFYPIQO-CQSZACIVSA-N	315.373	3.214	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1ccc2nccn2c1	55414663	GPCPQMNQINIMEM-UHFFFAOYSA-N	317.392	3.238	30	50	DGEA	
CCN(CC)Cc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1	169936758	KUBJOVZXWCTVBP-UHFFFAOYSA-N	323.673	3.481	30	50	DGEA	
CC[C@]1(C)CN(C(=O)N[C@H](CCC#N)c2ccccc2)CCO1	188222676	FNVNCIOGXDHCND-SJLPKXTDSA-N	315.417	3.242	30	50	DGEA	
CCCC[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	239433329	XNJVUROAEYBHLY-NSNWQYSKSA-N	312.373	3.013	30	50	DGEA	
CC(C)Oc1ncc(Cl)cc1N=C(O)CCc1cnn(C)c1	328598608	NMXMVVIGMJIGJZ-UHFFFAOYSA-N	322.796	3.477	30	50	DGEA	
Cc1noc([C@@H](/N=C(/O)CCc2ccoc2)C2CCOCC2)n1	328609532	DTOWVCOMYATFRL-HNNXBMFYSA-N	319.361	3.028	30	50	DGEA	
Cc1cc([C@@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)c(C)o1	328633068	SJGRBACAEVQXJJ-DIOULYMOSA-N	317.389	3.425	30	50	DGEA	
O/C(=N/C[C@@H]1CCCC[C@H]1C(F)(F)F)N[C@@H]1CCCOC1	329328038	KGSUTZYZKAGKBY-QJPTWQEYSA-N	308.344	3.038	30	50	DGEA	
CC(C)c1ccc([C@H](C)NC(=O)Nc2nn(C)cc2C#N)cc1	610560837	ACOAREIALMUEFN-LBPRGKRZSA-N	311.389	3.298	30	50	DGEA	
N#Cc1cnccc1COC(=O)[C@@H]1CC[C@@H]1c1ccc(F)cc1	860145850	BWUOJZDDNWTQQV-IAGOWNOFSA-N	310.328	3.329	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCC[C@H](CCOC)C2)N=N1	952879881	BZYWJNJAUGPHQQ-OAHLLOKOSA-N	305.422	3.007	30	50	DGEA	
COc1ccc(S[C@H](C)c2nc(C)cc(O)n2)c(C#N)c1	1875318026	AWTJXJJUAPIBGA-SNVBAGLBSA-N	301.371	3.224	30	50	DGEA	
C=CC(=O)N(Cc1ccc2c(c1)COC2(C)C)CC1(C#N)CC1	1875388484	CQEDXGPWTATOPC-UHFFFAOYSA-N	310.397	3.270	30	50	DGEA	
N/C(=N\OC(=O)c1ccccc1-c1ccccc1)c1ccccn1	5013611	UCXNSHZWKGEIIL-UHFFFAOYSA-N	317.348	3.226	30	50	DGEA	
Cc1ccc2nc(SCC(=O)Nc3ccccc3C#N)[nH]c2c1	32489064	DYEHSKOWIZFQLJ-UHFFFAOYSA-N	322.393	3.474	30	50	DGEA	
C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(Cl)s2)C1	91594846	QCWHFQUGFZXKBP-AWEZNQCLSA-N	313.806	3.285	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccnc1	239030846	CKHPKMFDMNCROV-UHFFFAOYSA-N	315.789	3.164	30	50	DGEA	
CC(C)(C)[C@H]1OCC[C@@H]1CN[C@@H](C(=N)O)c1ccc(C#N)cc1	328623777	JNNDWDDTFYGZKQ-OAGGEKHMSA-N	315.417	3.175	30	50	DGEA	
CC[C@H]1OCCC[C@H]1C(O)=Nc1cccnc1-c1cnn(C)c1	330281008	TZUCNPYZYVWTGX-UKRRQHHQSA-N	314.389	3.275	30	50	DGEA	
Cc1oc(C(C)C)cc1/C(O)=N/[C@@H](CCO)C1CCOCC1	330600335	HGIXTEILKCPRBL-HNNXBMFYSA-N	309.406	3.194	30	50	DGEA	
CCN(CC)c1ccc(-c2nc(=S)[nH]c(O)c2C#N)cc1	2350658	VVJKDTKKOFHEOW-UHFFFAOYSA-N	300.387	3.230	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc([C@H]3CCOC3)cc2)N=N1	952880547	GVTLEUHIRJZXEV-HNNXBMFYSA-N	311.385	3.485	30	50	DGEA	
CC1(C)Cc2c(sc(NC(=O)N3CCCC3)c2C#N)CO1	6719649	UWIMMEDQRABCRO-UHFFFAOYSA-N	305.403	3.099	30	50	DGEA	
N#CCc1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@H]3C2)cc1	247702095	AOUINLGHNFSYKA-IRXDYDNUSA-N	311.429	3.203	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/[C@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1	224682717	DDAXDTFFFWBTPX-HCSKXTGYSA-N	304.306	3.337	30	50	DGEA	
CC1(C)OB(c2cc(F)cc(F)c2Br)OC1(C)C	169983296	GPNQRXSMSJLAJJ-UHFFFAOYSA-N	318.954	3.027	30	50	DGEA	
CSc1nc(N)nc(SCc2ccc(F)cc2)c1C#N	58371	UIVJEAUWALVGBL-UHFFFAOYSA-N	306.391	3.084	30	50	DGEA	
CCN(CC)CC#C[C@](O)(c1ccccc1)c1cccc(F)c1	2270515	AMRGNGVPYMRCEU-FQEVSTJZSA-N	311.400	3.407	30	50	DGEA	
C=CCN(Cc1ccccc1OC)C(=O)c1ccncc1F	55183245	UMNHHHIQHYMLMS-UHFFFAOYSA-N	300.333	3.058	30	50	DGEA	
COC(=O)CC[C@](C#N)(c1ccccc1)c1cccc(F)c1C#N	3133891	BXBYSWSEFRGUGK-IBGZPJMESA-N	322.339	3.460	30	50	DGEA	
CC(C)[C@H]1OCC[C@@H]1CNCc1ccc(O[C@H](C)C#N)cc1	328644413	ZHEPOCICTPGBDQ-QGPMSJSTSA-N	302.418	3.128	30	50	DGEA	
O=C([C@H]1CO1)N1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1	1875372258	BENDPMCIMCFUKQ-DLBZAZTESA-N	313.784	3.365	30	50	DGEA	
COc1ccc([N+](=O)[O-])cc1/N=C/c1cccc(OC)c1O	2156387	NQSSDKNYTPUNNO-CXUHLZMHSA-N	302.286	3.068	30	50	DGEA	
CC(=O)Nc1nc(-c2ccccc2)nc2sc(C#N)c(C)c12	450918	KAJRISIVNJBTPH-UHFFFAOYSA-N	308.366	3.497	30	50	DGEA	
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1	555423	SAXCUYILLOCRRO-UHFFFAOYSA-N	305.337	3.160	30	50	DGEA	
CC1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	200711272	JROXFZIGDHGOQS-UHFFFAOYSA-N	301.239	3.222	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)CCc2ccoc2)[C@@H]1c1cccnc1	328614568	AKDOGVQYOATUQY-WMZOPIPTSA-N	313.401	3.257	30	50	DGEA	
N#CC1(c2ccccc2)CC(N[C@H]2CCO[C@@H]2c2cccnc2)C1	375384952	UGFVPTIKCROPAP-FUFFSDJGSA-N	319.408	3.125	30	50	DGEA	
Cn1cnc2ccc(-n3ccnc3-c3ccc(F)c(C#N)c3)cc21	1775984468	VKZLLJUOQJWMSL-UHFFFAOYSA-N	317.327	3.437	30	50	DGEA	
O=C(O)c1ccc(N/N=C2/COc3cccc(Cl)c32)cc1	1875252759	GYPJWAJFKXZLLZ-PDGQHHTCSA-N	302.717	3.247	30	50	DGEA	
CC1=CC2(CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)OCC1	2356146253	YLFBHBUHASDWBH-UHFFFAOYSA-N	314.360	3.039	30	50	DGEA	
CC(C)=C1Oc2c(ccc3c2[C@H](c2cccnc2)CC(=O)O3)C1=O	217626623	MCJWOVYMQVPVRC-ZDUSSCGKSA-N	321.332	3.392	30	50	DGEA	biogenic
COc1ccccc1-c1nc(-c2ccccc2)nc(O)c1C#N	15923878	ABFWRAIWCFJGQI-UHFFFAOYSA-N	303.321	3.396	30	50	DGEA	
COc1ccc2c(C(=O)N3CCC[C@@](C)(C#N)C3)cc(C)nc2c1	670469283	XSWADJBFUBCCEZ-IBGZPJMESA-N	323.396	3.318	30	50	DGEA	
C[C@H](CC#N)N(C)C(=O)c1ccc(-c2noc(C(F)F)n2)cc1	281003520	MWIWLXCHZQDIFK-SECBINFHSA-N	320.299	3.048	30	50	DGEA	
COc1ccc(C[C@H]2S/C(=N\c3ccccc3)NC2=O)cc1	13477859	MATRGNROKNUJQV-OAHLLOKOSA-N	312.394	3.157	30	50	DGEA	
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc(C(F)(F)F)c1	168456	FGMPVSLWIIHBQU-UHFFFAOYSA-N	317.274	3.177	30	50	DGEA	
S=C(N/N=C/c1c[nH]c2ccccc12)NC1CCCCC1	4210790	POXSWKPALNREHK-WOJGMQOQSA-N	300.431	3.299	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1	8041571	PNRCLTZKEUWATF-UHFFFAOYSA-N	310.353	3.462	30	50	DGEA	
C=CCOc1ccc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)cc1CC=C	102876613	FYJZUEJEBCQFNY-BWTSREIZSA-N	313.441	3.468	30	50	DGEA	
N#Cc1ccc(N2CCO[C@@H](c3ccc(F)cc3Cl)C2)cn1	185845159	LYGDMEQSVAQOOV-MRXNPFEDSA-N	317.751	3.324	30	50	DGEA	
N#C[C@H]1CC[C@H](N2CCC(CN3CCc4ccccc43)CC2)C1	225677770	QWVWECKROXZVOQ-HKUYNNGSSA-N	309.457	3.453	30	50	DGEA	
N#Cc1ccc(N2CCC[C@@H]2c2cccc3c2OCCO3)cn1	267400207	PHGJJJUFHFAIMO-MRXNPFEDSA-N	307.353	3.066	30	50	DGEA	
CCc1nn(C)cc1/C(O)=N/C[C@@H]1CCCc2sc(C)nc21	328627791	NCVMRMLPSQKDNE-NSHDSACASA-N	318.446	3.172	30	50	DGEA	
CC[C@@H](CN(C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1	426409176	BYZPJTDWKMCPTL-IBGZPJMESA-N	321.424	3.295	30	50	DGEA	
CC[C@H](C(=O)N(C)c1oc(C)nc1C#N)c1ccc(F)cc1	1615613673	JHVYQKWLJWAHES-ZDUSSCGKSA-N	301.321	3.150	30	50	DGEA	
BrC1(Br)[C@]23CCC[C@]12C[C@H]1O[C@@H]1C3	101049240	PQOSPYSWBLXSDP-BGZDPUMWSA-N	308.013	3.204	30	50	DGEA	
N#Cc1ccccc1CN1CCC[C@@H](OCc2ccccn2)C1	215015072	MXVDXAIGLXXAOJ-LJQANCHMSA-N	307.397	3.134	30	50	DGEA	
COn1c(-c2ccc(C)cc2)c(C=O)c2cc(C#N)c(C#N)cc21	253470618	QGVSBMLYPNAQEU-UHFFFAOYSA-N	315.332	3.231	30	50	DGEA	
Cn1cncc1[C@@H]1C[C@@H](/N=C(/O)c2cccc3[nH]ccc23)CCO1	328618954	FHIKBNCXRTZFGP-SJCJKPOMSA-N	324.384	3.126	30	50	DGEA	
CCCCO[C@H](C)/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1	328622567	IMECHOOBCIWSMM-PVAVHDDUSA-N	319.449	3.236	30	50	DGEA	
CCOC(=O)C[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1	1772801411	KHDFVDNYDZPIHP-CQSZACIVSA-N	304.195	3.355	30	50	DGEA	
COc1ccc(C(=O)CC2=C(O)C(=O)c3ccccc3C2=O)cc1	5687022	JKIXNOKNJFWMNV-UHFFFAOYSA-N	322.316	3.159	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)c(NCCCN2CCCC2=O)c1	120358851	YXFSJRYDRLTNSQ-UHFFFAOYSA-N	311.307	3.001	30	50	DGEA	
COc1ccc2[nH]cc(/C=C3\Oc4cc(O)ccc4C3=O)c2c1	165824987	OEKKLBIHYARCAA-FMQZQXMHSA-N	307.305	3.498	30	50	DGEA	biogenic
CC(C)NCc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1	169955989	RZZFFGWXJFOBOU-UHFFFAOYSA-N	309.646	3.137	30	50	DGEA	
CCN(C(=O)Nc1ccc(C#N)cc1)[C@@H]1CCOC(C)(C)C1	97087903	SBUNFTPBHAFXRZ-OAHLLOKOSA-N	301.390	3.370	30	50	DGEA	
C=CCc1ccc(C(=O)N2CCC[C@](CO)(CCC)C2)cc1	244641226	GLQGCRLXESUUBF-LJQANCHMSA-N	301.430	3.430	30	50	DGEA	
CC1(C)[C@H]2OCCC[C@H]2[C@H]1/N=C(/O)Cn1cc2ccccc2n1	330059000	ZZBKZVODHWHGFY-XKQJLSEDSA-N	313.401	3.196	30	50	DGEA	
C=CC[C@@H](C(=O)Nc1nnn(C)c1C(F)F)c1ccccc1	900853051	NRQGGFIQBFYLAH-LLVKDONJSA-N	306.316	3.051	30	50	DGEA	
Cn1nc(CN2CC(c3ccc(C#N)cc3)C2)c2ccccc21	2325819205	ISQCEXWJFQPXMM-UHFFFAOYSA-N	302.381	3.044	30	50	DGEA	
COc1ccc(C[C@@H]2S/C(=N\c3ccccc3)NC2=O)cc1	13477856	MATRGNROKNUJQV-HNNXBMFYSA-N	312.394	3.157	30	50	DGEA	
C=CCN1CCN(C(=O)c2cc3c(s2)CC[C@@H](CC)C3)CC1	20581398	DCAZMIOQKYPICU-CQSZACIVSA-N	318.486	3.207	30	50	DGEA	
C=CCN(Cc1ccccc1C)C(=O)[C@H](N)C1CCCCC1	55368936	PVKPWUVNBJFRTQ-GOSISDBHSA-N	300.446	3.417	30	50	DGEA	
Cc1noc(C)c1CN(C)Cc1ccc(C#CC(C)(C)O)s1	65421027	GCFILIYIOVKGDE-UHFFFAOYSA-N	318.442	3.107	30	50	DGEA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@@]3(O)C[S@](=O)(=NC)c1ccccc1	101141819	HCRNNPPBBCXKQR-RKWRWNDISA-N	317.454	3.107	30	50	DGEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3C[C@H](O)c4cc(O)ccc4[C@@H]3CC[C@@]21C	205488899	XFBUZQAUNLRYCT-GECNCUIPSA-N	312.409	3.104	30	50	DGEA	
CC1(C)CN(C[C@@H](C#N)CCC#N)C[C@]2(C[C@@H]3CC[C@H]2C3)O1	369610285	ZTHJZDMRLWWFBT-CBZIJGRNSA-N	301.434	3.100	30	50	DGEA	
C=CCN1C[C@H](C)N(Cc2cccc(Cn3cccn3)c2)C[C@@H]1C	1615691312	HLIRVMDJFSLATI-ROUUACIJSA-N	324.472	3.012	30	50	DGEA	
Cc1ccc(C#N)cc1OC[C@H](O)CN(C)[C@H](C)c1ccccc1	1875378766	DMKHJXUKKVNYOB-VQIMIIECSA-N	324.424	3.299	30	50	DGEA	
CCSc1cc(C(=O)Nc2ccc(C#N)c(C#N)c2)ccn1	150770857	RYDFECPGQYRMOE-UHFFFAOYSA-N	308.366	3.189	30	50	DGEA	
COc1cc(-c2cc(C(C)C)nc(N)c2C#N)cc(OC)c1O	67434688	VBENTQWMXUTQPG-UHFFFAOYSA-N	313.357	3.049	30	50	DGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21	245910455	VHTNJUYMELHYPG-FVQBIDKESA-N	318.442	3.208	30	50	DGEA	
COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccc1C	5050763	PLTIGOVFPNOOKT-UHFFFAOYSA-N	318.760	3.134	30	50	DGEA	
C=CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	2603015	IEJRPJIGUXVBRZ-UHFFFAOYSA-N	300.387	3.357	30	50	DGEA	
C=CCn1cc(CN(Cc2c(C)nn(C)c2C)C(C)C)c(C)n1	55035988	ZFUYHVMSUDCNQF-UHFFFAOYSA-N	315.465	3.138	30	50	DGEA	
CCCCOc1cccc(OC)c1B1OC(C)(C)C(C)(C)O1	169964429	XDXFPKREMSPIMA-UHFFFAOYSA-N	306.211	3.173	30	50	DGEA	
Cc1ncn(-c2ccc(NC(=O)c3ccc(C#N)o3)cc2)c1C	358157965	SGXSTOTUYKLJLC-UHFFFAOYSA-N	306.325	3.206	30	50	DGEA	
COc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)cc1	1248173	GPUJLPVIXFIWRW-CXUHLZMHSA-N	314.370	3.026	30	50	DGEA	
Cc1cccc(CN2C(=O)[C@H]3CCCN3c3ccc(C#N)cc32)c1	1386641	PUQAVNYYLGEOLA-GOSISDBHSA-N	317.392	3.382	30	50	DGEA	
CCc1nnc(/N=C(\O)[C@H](C)N2CCc3ccccc3C2)s1	19855068	QDDBNXDPVCPORV-NSHDSACASA-N	316.430	3.135	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1cccnc1)CCc1cc(O)ccc1-2	71752048	SDXPUNXTQQHPNQ-UHFFFAOYSA-N	314.348	3.069	30	50	DGEA	
N#Cc1ccc(-c2ccc3c(c2)OC[C@@H](N2CCCC2)[C@@H]3O)cc1	426740464	KAMYCGLBOVQCQT-UYAOXDASSA-N	320.392	3.115	30	50	DGEA	
Cc1nn(-c2ccccn2)c(C)c1CN1CCC[C@@](C)(C#N)C1	619845266	IATNHAQASNAZBL-SFHVURJKSA-N	309.417	3.010	30	50	DGEA	
COc1cccc([C@@H]2CCN2Cc2cc(C#CCO)cs2)c1	828644550	CSAMFLDIGUHGHI-SFHVURJKSA-N	313.422	3.048	30	50	DGEA	
Cn1c(N/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)nc2ccccc2c1=O	1875390288	OETMTRXKDFVEJE-SJVJUNODSA-N	322.412	3.158	30	50	DGEA	
Cc1cc(N/N=C/c2ccccc2O)nc(-c2ccccc2O)n1	4843942	RAAATBIUJWVKDA-YBFXNURJSA-N	320.352	3.309	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118926619	NTXUQUJELIYORY-INIPNLRTSA-N	318.457	3.240	30	50	DGEA	
CC1(C)OB(c2ccccc2NC(=O)c2ccccc2)OC1(C)C	218669655	UVLUJBXHSJJLQW-UHFFFAOYSA-N	323.201	3.238	30	50	DGEA	
CON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20218519	DTCPMIVWDZGGRO-UHFFFAOYSA-N	307.703	3.356	30	50	DGEA	
CN(Cc1ccccc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C	169933385	BMXKZVGJVBYEOQ-UHFFFAOYSA-N	303.255	3.216	30	50	DGEA	
CC1(C)OB(c2cc(C(F)(F)F)cc3[nH]ccc23)OC1(C)C	203061253	MMDAPXPYKCPQRN-UHFFFAOYSA-N	311.112	3.486	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(F)cc2)c(C)c1	2709245	SEVMVKLRFMEXSN-UHFFFAOYSA-N	307.346	3.136	30	50	DGEA	
C=CCn1cc(-c2cc(-c3ccco3)nc(N)c2C#N)c(C)n1	67955829	QMQCWYXTBNLQAQ-UHFFFAOYSA-N	305.341	3.153	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@@H]1C	191021418	SUJHLGHGAOQYMS-KBPBESRZSA-N	319.453	3.233	30	50	DGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	253530035	GTFUITFQDGVJSK-SFUSBHMVSA-N	316.441	3.448	30	50	DGEA	in-vitro
CCn1ccnc1[C@@H](NCc1cccc(C#N)c1)C1CCOCC1	284778164	QEQXUVNSNFGFIV-SFHVURJKSA-N	324.428	3.032	30	50	DGEA	
Cc1ccc(CN2C(=O)[C@H]3CCCN3c3ccc(C#N)cc32)cc1	1384548	WAKAFONDADPOIZ-GOSISDBHSA-N	317.392	3.382	30	50	DGEA	
CCCOc1ccc(C(=O)ON=C2[C@@H](C)CN(C)C[C@@H]2C)cc1	4948639	NWXCDLDVVVRHIC-KBPBESRZSA-N	318.417	3.206	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@H](CB2OC(C)(C)C(C)(C)O2)C1	170007862	VJAOITUBDUYFHW-GFCCVEGCSA-N	311.231	3.336	30	50	DGEA	
N#CCC(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1	195567355	AWQMUAHLQZSZLV-UHFFFAOYSA-N	306.365	3.208	30	50	DGEA	
C[C@@H](CC#N)NC(=O)C1(N(C)C)CCC(c2ccccc2)CC1	408517953	QKKPJKTUEMUPFK-DMKPSLHHSA-N	313.445	3.063	30	50	DGEA	
CN(CCC1CC1)C(=O)c1cccc(C#N)c1Br	408519516	OJVMNCRKUQIVQG-UHFFFAOYSA-N	307.191	3.193	30	50	DGEA	
CN(Cc1cc(C#N)cs1)C(=O)C[C@H]1OCc2ccccc21	887966162	VHFCRWMOQIDGFE-MRXNPFEDSA-N	312.394	3.240	30	50	DGEA	
N#CCc1ccc(S(=O)(=O)Nc2cccc3cc[nH]c23)cc1	1320396675	CLMKOBMQYAPLAQ-UHFFFAOYSA-N	311.366	3.035	30	50	DGEA	
Cc1ccc(N2CCN(/N=C\c3ccccc3[N+](=O)[O-])CC2)cc1	5009167	CUMNDQIAIBKWCM-RGEXLXHISA-N	324.384	3.059	30	50	DGEA	
COc1ccc(/C=C2/S/C(=N\Cc3ccco3)NC2=O)cc1	6230286	GSBXNDNIRGRBKE-NTEUORMPSA-N	314.366	3.048	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1	19791190	FGGHCLKXAKTTDB-KGENOOAVSA-N	323.440	3.161	30	50	DGEA	
C[C@@H](c1ccccn1)N(C)Cc1ccc(C#CC(C)(C)O)s1	65399015	QQXBWBYYTJKPFZ-AWEZNQCLSA-N	314.454	3.459	30	50	DGEA	
N#CCCN(CC(F)(F)F)C(=O)c1ccc(Cl)c(F)c1	156491216	PJVZNFBDIZVYCP-UHFFFAOYSA-N	308.662	3.397	30	50	DGEA	
N#Cc1cc(F)c(N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c(F)c1	253417105	SJSFEJUZELHKNY-XJKSGUPXSA-N	318.298	3.288	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	253427130	DJNKFKJKAUNHCW-HZMVEIRTSA-N	308.466	3.456	30	50	DGEA	
N#Cc1cc2c(nc1SCC(=O)OCc1ccccc1)CCC2	49996	QNCOWJHMJSJMFJ-UHFFFAOYSA-N	324.405	3.277	30	50	DGEA	
COC1CCN(c2cc(Br)c(C#N)cc2F)CC1	328589134	LSECWYDDXUCLBQ-UHFFFAOYSA-N	313.170	3.075	30	50	DGEA	
C#CCCC1(CCNC(=O)C[C@@H]2C[C@H]2Cc2ccccc2)N=N1	2325891604	QCUXOAVQAPELCO-SJORKVTESA-N	309.413	3.337	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2F)c([N+](=O)[O-])c1	4947923	BWGNDPUCGSEDAK-OVCLIPMQSA-N	304.237	3.088	30	50	DGEA	
N#Cc1c(-c2ccc(O)c(O)c2)cc(-c2ccc(F)cc2)nc1N	67714707	DWZPPBGRCDPFSS-UHFFFAOYSA-N	321.311	3.420	30	50	DGEA	
Cc1cc2c(cc1C)[C@H](C(=O)Nc1nn(C(C)C)cc1C#N)CO2	186212591	DGOXFQDNGFPJDR-OAHLLOKOSA-N	324.384	3.067	30	50	DGEA	
COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)cc1	239402672	QYPRBYLRUZASNE-BMGDILEWSA-N	324.424	3.381	30	50	DGEA	
CO[C@]1(C)C[C@H](/N=C(/N)Nc2ccc3c(c2)CCC3)C1(C)C	304807025	SSHVVHBRSFECSR-MAUKXSAKSA-N	301.434	3.106	30	50	DGEA	
Oc1ccc(Cl)cc1/C=N/NC(=S)NC1CCCCC1	4209843	MXLLXLFCMUXESS-CXUHLZMHSA-N	311.838	3.176	30	50	DGEA	
COc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)c(OC)c1	6279281	QAFPBRZRAONOGW-UHFFFAOYSA-N	322.384	3.336	30	50	DGEA	
CCOc1ccc(-c2c[nH]c(-c3ccc(C#CCO)cc3)n2)cc1	65488805	WFEXGIXWRPIHKD-UHFFFAOYSA-N	318.376	3.486	30	50	DGEA	
C=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	91303005	GZYVFRGOAGIHKA-UHFFFAOYSA-N	312.410	3.030	30	50	DGEA	in-vitro
Cc1nn(-c2ccccc2)cc1C(=O)N1CCCC(C)(C)[C@H]1C#N	278092361	YPVIVDFMFISJGL-QGZVFWFLSA-N	322.412	3.335	30	50	DGEA	
N#Cc1cc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)ccc1F	281398192	NHPQDODYGXHJOU-JQHSSLGASA-N	302.393	3.213	30	50	DGEA	
CC(=O)C1(c2ccccc2)CCN(Cc2cc(C#N)n(C)c2)CC1	72171418	OMZASHTWFICSDD-UHFFFAOYSA-N	321.424	3.020	30	50	DGEA	
N#CC1(c2nc(-c3cc(Cl)ncc3N)no2)CCCCC1	1875275619	HJRYMVHIFLUAGP-UHFFFAOYSA-N	303.753	3.093	30	50	DGEA	
CC(C)(C)OC(=O)N[C@H]1CCC=C1B1OC(C)(C)C(C)(C)O1	1875390036	MPFSAZDLKPWHMK-LBPRGKRZSA-N	309.215	3.231	30	50	DGEA	
C=CCSC1=N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)S1	4845310	QSEUVYBGNOTFEL-FLIBITNWSA-N	306.368	3.484	30	50	DGEA	
Cc1ccc(Oc2ncccc2CNc2ncccc2C#N)cn1	67872580	QHNGFPDEBLCZKU-UHFFFAOYSA-N	317.352	3.456	30	50	DGEA	
CC1(C)OB(c2cccnc2OC2CCCCC2)OC1(C)C	169745931	RSECBXCZEDVQLZ-UHFFFAOYSA-N	303.211	3.092	30	50	DGEA	in-vitro
N#Cc1cc(F)c(C(=O)NC2(Cc3ccccc3)CC2)c(F)c1	187330937	KFFVXLUTPRJDKI-UHFFFAOYSA-N	312.319	3.342	30	50	DGEA	
CC1(C#N)CCN(C(=O)Cc2c(F)ccc(Cl)c2F)CC1	220722341	QZOBBKQQPRKKPD-UHFFFAOYSA-N	312.747	3.313	30	50	DGEA	
CC1=C2C=C[C@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@H]2CCC1=O	254789912	CHXMDDINELXENP-QBKOTWFISA-N	316.441	3.016	30	50	DGEA	
Cc1cc(C(=O)N[C@]2(C#N)CC2(C)C)c(Br)s1	291698831	NKSCMSTVCFUQKY-LBPRGKRZSA-N	313.220	3.241	30	50	DGEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NS(=O)(=O)c1ccccc1)C2	43763559	NSLNREYFAWNAHV-AUJWWOEASA-N	306.431	3.167	30	50	DGEA	
CC(C)c1nc(Oc2cc(Cl)ccc2C#N)nc(N(C)C)n1	271132012	VSGGQTDKXHTEQE-UHFFFAOYSA-N	317.780	3.378	30	50	DGEA	
CC1(C)OB(c2cc(CN3CCCCC3)ccc2F)OC1(C)C	169935518	JDWFQYQIINHLIC-UHFFFAOYSA-N	319.229	3.111	30	50	DGEA	
CC1(C)OB(c2cccc(CNC3CCCC3)c2)OC1(C)C	169951876	NFZVLTKESFWJHY-UHFFFAOYSA-N	301.239	3.018	30	50	DGEA	
CC1(C)OB(c2ccc(C(F)(F)F)nc2Cl)OC1(C)C	206191017	JGYNUOKLWMKKRA-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2cccc(C(F)(F)F)c2)n1	6266355	XSCWWXRTVRDOFC-UHFFFAOYSA-N	309.295	3.171	30	50	DGEA	
Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(Br)cc2)c1	3131050	IDWWVBLQRGUFNY-LBPRGKRZSA-N	305.195	3.489	30	50	DGEA	
C(=N/Nc1ccc2nn(-c3ccccc3)nc2c1)\c1ccoc1	4953545	SABMWDZSMWQLGV-WOJGMQOQSA-N	303.325	3.460	30	50	DGEA	
CC(C)CNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2	6661140	TVRSPXSTEYMHEN-UHFFFAOYSA-N	307.419	3.249	30	50	DGEA	
C=CCSc1nc(O)c(CC)c(=O)n1-c1ccc(C)cc1	8694867	QPSXDVURQQULPU-UHFFFAOYSA-N	302.399	3.087	30	50	DGEA	
CC(=O)Nc1ccc(C(C)C)cc1B1OC(C)(C)C(C)(C)O1	170003299	PVUJDGAUZUKTJV-UHFFFAOYSA-N	303.211	3.068	30	50	DGEA	
O=[N+]([O-])c1ccc(/C=N\CCNc2ccc([N+](=O)[O-])cc2)cc1	104226808	YRKPBSCNAZYUHV-WJDWOHSUSA-N	314.301	3.034	30	50	DGEA	
C=CCCC(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	65489515	WDEYSGNCGKUIHE-RBUKOAKNSA-N	309.409	3.483	30	50	DGEA	
C=CCC1(C(=O)NC[C@H](C)Oc2cccc(F)c2)CCOCC1	424700800	WSLPZPIFZAZBCN-AWEZNQCLSA-N	321.392	3.082	30	50	DGEA	
CC1(C)[C@H](/N=C(/O)Cn2cc3ccccc3n2)[C@@H]2CCCO[C@H]21	330058999	ZZBKZVODHWHGFY-IAOVAPTHSA-N	313.401	3.196	30	50	DGEA	
CC[C@@H](C)n1nc(N/C(O)=N/Cc2nc(C)c(C)s2)cc1C	330676660	ARLOOGFFXXFWSM-SECBINFHSA-N	321.450	3.762	30	50	DGEA	
CC1(C)CCCN(C(=O)c2n[nH]c3ccc(Cl)cc23)[C@@H]1C#N	288569258	WJCFTZLQUKSDEY-CYBMUJFWSA-N	316.792	3.371	30	50	DGEA	
CC[C@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169972262	DYOJXUDQASRTCZ-KRWDZBQOSA-N	315.266	3.360	30	50	DGEA	in-vitro
CC[C@H](OC1CCCC1)C(=O)Nc1cc(C#N)ccc1NC	225554709	NACUFPPEJQORPO-INIZCTEOSA-N	301.390	3.276	30	50	DGEA	
CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C#N	4144673	NELBBNFHJUDEQE-NWDGAFQWSA-N	320.414	3.320	30	50	DGEA	
C=CCNc1sc(C(=O)c2ccc(OC)cc2)c(N)c1C#N	8474028	RGVXZILVQHSEDS-UHFFFAOYSA-N	313.382	3.039	30	50	DGEA	
C=CCCC(=O)N[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1	15069677	HSTHGJPEHKDQHF-MRXNPFEDSA-N	306.837	3.387	30	50	DGEA	
COc1cc(Oc2ncccc2C#N)ccc1CN1CCCC1	67740083	XGCQTCXXSNGDCP-UHFFFAOYSA-N	309.369	3.350	30	50	DGEA	
COc1ccc2c(c1)Cc1c-2nc(N)c(C#N)c1-c1ccncc1	71523586	PVIFIUUDODOIER-UHFFFAOYSA-N	314.348	3.177	30	50	DGEA	
CCc1noc(C)c1N=C(O)N1CCCC[C@H]1c1ccnn1C	328588260	NAXCKQODVOJCTN-AWEZNQCLSA-N	317.393	3.052	30	50	DGEA	
Cc1ccc(-c2nc(C)c(C(=O)O)cc2C#N)c(-n2cccn2)c1	534645987	XLAPDKOSHMOHBD-UHFFFAOYSA-N	318.336	3.121	30	50	DGEA	
C=CCn1cc(CN2CCC(c3cccc(O)c3)CC2)c(C)n1	55280827	CSOUHWZEPFXXSF-UHFFFAOYSA-N	311.429	3.463	30	50	DGEA	
CS[C@@H](C(=O)Nc1ccc(C#N)c(C#N)c1)c1ccccc1	173096698	KMPGDHRGWIOAMG-MRXNPFEDSA-N	307.378	3.473	30	50	DGEA	
COCC(C)(C)C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl	157972933	SDULUSDIGAAIOY-NSHDSACASA-N	315.200	3.347	30	50	DGEA	
CC(C)[C@@H]1CCCN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1	170627034	OBLRNUNVODUUJA-DLBZAZTESA-N	319.493	3.476	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Br	169955974	KCPRDDSQYLXYGE-UHFFFAOYSA-N	314.991	3.196	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2ccc(Cl)c(Cl)c2)n1	6425461	NCEVYOHPJNCJGZ-UHFFFAOYSA-N	310.188	3.459	30	50	DGEA	
Cc1nnc(CCNc2ccc(C#N)cc2Br)s1	291219072	VVDUANSLCSBNBJ-UHFFFAOYSA-N	323.219	3.135	30	50	DGEA	
CCCCCCC[C@H]1N=C(N)N=C(N)N1c1cccc(C)c1	97973066	WVZXAZHRFNXYRX-HNNXBMFYSA-N	301.438	3.131	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2ccccc2)cc1	239173916	OXDQTRZKPCFQRQ-UHFFFAOYSA-N	310.382	3.125	30	50	DGEA	
N#CC1CCC(CNC(=O)NCCc2cc3ccccc3[nH]2)CC1	252479498	BGJRSBQPYKBXID-UHFFFAOYSA-N	324.428	3.340	30	50	DGEA	
Cn1nc(N/C(O)=N/[C@@H]2CC[C@@H]3CCC[C@H]3C2)cc1C1CC1	329494374	FJFRQQKEIYUQLF-FPMFFAJLSA-N	302.422	3.592	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@H](O)C[C@H]1c1cccc(F)c1	343234389	JSPSTPIIKKJVKE-DYVFJYSZSA-N	300.308	3.149	30	50	DGEA	
CCSC1=N/C(=C\c2cc(OC)ccc2OC)C(=O)S1	4755193	OCRORRCFBQJZDM-FLIBITNWSA-N	309.412	3.427	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1	100515955	BKZMRCCKRNYMKS-INIZCTEOSA-N	317.410	3.279	30	50	DGEA	
N#CCCCS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	125047778	CPMGYMVUFHAMDU-UHFFFAOYSA-N	311.712	3.436	30	50	DGEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)CC[C@@H]1CCCCO1	328616635	BWTQWYGOLPNFBM-DZKIICNBSA-N	321.421	3.039	30	50	DGEA	
Cc1noc(C)c1C(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1	331525028	ZSBFMCHQIIKKSE-HZPDHXFCSA-N	309.369	3.203	30	50	DGEA	
CCO[C@@H](CC(=O)N[C@]1(C#N)CCc2ccccc2C1)C(C)C	350339040	ZNQJIASPWWWFBT-PKOBYXMFSA-N	314.429	3.005	30	50	DGEA	
C[C@@H]1CC(=NC(=O)[C@H](C)Cc2ccc(C(F)(F)F)cc2)NO1	765375050	DJJLAOIUYMJASM-NXEZZACHSA-N	314.307	3.123	30	50	DGEA	
Cc1nn(C(C)C)cc1CN1CCC[C@@]2(CCCCO2)[C@@H]1C#N	253429381	CUADMBCLWKCFJL-ROUUACIJSA-N	316.449	3.200	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC(C)(C)[C@@H]2c2cccnc2)N=N1	952880897	KEWMXXOXGLWNOH-INIZCTEOSA-N	310.401	3.347	30	50	DGEA	
C[C@H](c1cccc(C#N)c1)N(C)C[C@@H](O)C[C@@H](O)c1ccccc1	878728734	QEVJAVNZSYYBCD-UIAACRFSSA-N	324.424	3.036	30	50	DGEA	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OC[C@@H]3CO3)ccc12	11765967	OEBAJLGILFNILF-MRXNPFEDSA-N	322.360	3.470	30	50	DGEA	biogenic
Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1cccnc1	4608178	ZHVBGMPHRSQORP-MDZDMXLPSA-N	316.364	3.426	30	50	DGEA	
Clc1ccc(OCc2ccccc2)c(/C=N/n2cnnc2)c1	4656092	NBPMXRUKQLQGJB-AWQFTUOYSA-N	312.760	3.393	30	50	DGEA	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(Cl)s2)C1	91594847	QCWHFQUGFZXKBP-CQSZACIVSA-N	313.806	3.285	30	50	DGEA	
COC(=O)c1ccc(N/N=C2/Sc3ccccc3C2=O)cc1	100471172	KXBBDDRLZJABMX-OBGWFSINSA-N	312.350	3.187	30	50	DGEA	
CCCCNCc1c(F)cccc1B1OC(C)(C)C(C)(C)O1	170007435	RLOQRLYOGJGZEV-UHFFFAOYSA-N	307.218	3.015	30	50	DGEA	
COc1ccc(-c2cc(C)c(C#N)c(C)n2)c(-n2cccn2)c1	215581595	NIKIFYDCVODGEB-UHFFFAOYSA-N	304.353	3.431	30	50	DGEA	
CC(C)CO[C@H]1CCN(C(O)=Nc2cnc3c(c2)CCCC3)C1	329333079	NFAOLKYAAJAQCN-INIZCTEOSA-N	317.433	3.253	30	50	DGEA	
C[C@@H](CC(C)(C)C#N)NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1	864088073	XAGZZAVGODBHSB-KBPBESRZSA-N	309.454	3.161	30	50	DGEA	
Cc1noc2ncc(CN(C)CCc3ccc(C#N)cc3)cc12	2325761987	DFZPFUJIKLDCSX-UHFFFAOYSA-N	306.369	3.077	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)NCc1c(C)noc1C	55403130	QKEXXXSNYPXVGR-UHFFFAOYSA-N	300.358	3.176	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1	6736377	YHEBRAOEOLPKGY-DHZHZOJOSA-N	322.316	3.403	30	50	DGEA	biogenic
C[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1	7787673	RNIHJWDPEDAAKB-GFCCVEGCSA-N	317.458	3.169	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O	12342688	XCCOBQXLLMPLMW-DHZHZOJOSA-N	322.183	3.119	30	50	DGEA	
CC1(C)OB(c2cc(Cl)cc(N3CCCC3)c2)OC1(C)C	169936717	SPJAKXDVRKVFKV-UHFFFAOYSA-N	307.630	3.239	30	50	DGEA	
C=C(CN(C)C)C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1	798281985	BEIMNLOHBANSAV-FQEVSTJZSA-N	320.436	3.279	30	50	DGEA	
Cc1cc(N2C[C@H](C)O[C@@H](C)C2)n2c(nc3ccccc32)c1C#N	135339	CDVZJOQCXTYANO-KBPBESRZSA-N	320.396	3.281	30	50	DGEA	
C=CCN1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O	1131333	UEXIJASNNHUNES-XYOKQWHBSA-N	304.327	3.126	30	50	DGEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@H](CCCO)C1)C2	102276515	WIDQVSXEBAGTLS-JTDSTZFVSA-N	305.462	3.380	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)Nc1ncc(-c2ccccc2)cn1	241160574	JYIWEBHMXYDREW-UHFFFAOYSA-N	304.309	3.169	30	50	DGEA	
C[C@@H]1[C@@H](N[C@H]2CCN(c3sccc3C#N)C2=O)CCC[C@H]1C	246628630	ZGFOGIHPARNPOB-DHMWGJHJSA-N	317.458	3.139	30	50	DGEA	
Cc1ccc2c(c1)[C@@H](/N=C(/O)Nc1cc3n(n1)CCCC3)CCC2	329546742	IEJJESHOFARJQU-KRWDZBQOSA-N	324.428	3.931	30	50	DGEA	
N#CC1(CO)CN(c2cc(C(F)F)nc3ccc(Cl)cc23)C1	2325799815	ZJMVBZAXJMOYPW-UHFFFAOYSA-N	323.730	3.148	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/c2sccc2C)CC1	46708	IOHJZAAGYCWZCT-QGOAFFKASA-N	315.442	3.221	30	50	DGEA	
Fc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12	4737949	GYHDQJHKFPWARZ-GIJQJNRQSA-N	306.304	3.091	30	50	DGEA	
COc1ccccc1NC1=C[C@H](Nc2ccccc2OC)CC1=O	5353072	KVBZTMZOLCJHHO-ZDUSSCGKSA-N	324.380	3.453	30	50	DGEA	
COC(=O)Cn1ccc(-c2cccc(-c3cccc(C#N)c3)c2)n1	20542202	BLIAVWUTGFOTPE-UHFFFAOYSA-N	317.348	3.262	30	50	DGEA	
CC(C)c1nccn1CC(=O)Nc1ccccc1SCC#N	123561520	MQJVXTWHZSUUBE-UHFFFAOYSA-N	314.414	3.261	30	50	DGEA	
CC1(C)OB(c2cc(Cl)c(Cl)cc2[N+](=O)[O-])OC1(C)C	170003123	QJYLNLZEEJLHHZ-UHFFFAOYSA-N	317.965	3.201	30	50	DGEA	
CCN(CC)Cc1cccc(NC(=O)c2cnccc2C#N)c1	341691061	DTFITIASYGJVTE-UHFFFAOYSA-N	308.385	3.047	30	50	DGEA	
Cc1cccc([C@@H](C#N)C(=O)c2ccc(-c3ncc[nH]3)cc2)n1	2325860131	YNTWJVRXTALPKB-OAHLLOKOSA-N	302.337	3.270	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)[C@@H]1c1ccccc1	443494	ACIVCEUEBRTEDN-QGZVFWFLSA-N	307.349	3.484	30	50	DGEA	
Cc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1	2229725	KPGRZYGZGIRXCG-UHFFFAOYSA-N	307.378	3.310	30	50	DGEA	
CC#CC(=O)Nc1ccccc1COc1ccc(CC#N)cc1	764404957	GLUKUJXEQGMAIE-UHFFFAOYSA-N	304.349	3.293	30	50	DGEA	
N#Cc1cccnc1N[C@H]1CCCN(CCCc2ccccc2)C1	72458190	YUHFFLGSIXTBTO-IBGZPJMESA-N	320.440	3.462	30	50	DGEA	
CCCCn1ccnc1[C@@H]1CCCN(c2cc(C#N)ccn2)C1	95522385	DQXQKFKZLNWLKQ-MRXNPFEDSA-N	309.417	3.334	30	50	DGEA	
CN=[S@](C)(=O)c1cccc(N=C(O)c2nc(C)sc2C)c1	328599771	UBQMMWMSJABLDT-OAQYLSRUSA-N	323.443	3.483	30	50	DGEA	
Oc1ccc2c(c1)CCN(CC#Cc1cccc(Cl)c1)CC2	676682414	NLWVIANGTWBCIX-UHFFFAOYSA-N	311.812	3.498	30	50	DGEA	
N#Cc1cc2cccnc2nc1-c1cnn(Cc2ccccc2)c1	1240002488	HDPBYDGREJNWPM-UHFFFAOYSA-N	311.348	3.413	30	50	DGEA	
C=CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1	4433298	QMUKREYFLPRHHE-UHFFFAOYSA-N	313.401	3.269	30	50	DGEA	
C=CCc1cccc(Cl)c1OCCCN1CCN(C)CC1	20653505	XMCLBPJORBIISO-UHFFFAOYSA-N	308.853	3.085	30	50	DGEA	
CC[C@H](CC#N)N[C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1	400978786	UBXHFGUEEUGSNN-CAOSSQGBSA-N	321.465	3.304	30	50	DGEA	
N#Cc1cnccc1COC(=O)[C@H]1CC[C@H]1c1ccc(F)cc1	860145852	BWUOJZDDNWTQQV-IRXDYDNUSA-N	310.328	3.329	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCOc3c(C)cc(C)cc32)N=N1	952879641	GDNLRGAWZRTSFA-UHFFFAOYSA-N	311.385	3.385	30	50	DGEA	
C=CCn1ncc(-c2cn([C@@H](CC)c3cc(C)ccn3)nn2)c1C	91625671	CJSJCNSGYASPJJ-SFHVURJKSA-N	322.416	3.339	30	50	DGEA	
CC(C)(C)OC(=O)Oc1cccc(B2OC(C)(C)C(C)(C)O2)c1	169807884	UPAKXEPDVAHKPP-UHFFFAOYSA-N	320.194	3.300	30	50	DGEA	
N#Cc1ccccc1CS(=O)(=O)CCCCc1ccccc1	170617132	CGCLFMDHGALKTF-UHFFFAOYSA-N	313.422	3.496	30	50	DGEA	
CCO[C@@H](CNC(=O)NCc1cccc(C#N)c1)c1ccccc1	193389823	SCKQRVYEQVKIIN-SFHVURJKSA-N	323.396	3.135	30	50	DGEA	
Cc1ccc(NC(=O)N[C@@H](c2nccn2C)C(C)C)cc1C#N	299796760	OPNRMKXWLGRIQH-OAHLLOKOSA-N	311.389	3.119	30	50	DGEA	
Cc1ccccc1OCCC[N+]1C(=O)C(=NO)c2cccc(C)c21	343516963	QSICIXUVGJOKJH-UHFFFAOYSA-N	324.380	3.263	30	50	DGEA	
CCN(CC#N)S(=O)(=O)c1sc2ccccc2c1Cl	450985809	LJGTYMHKVFBHFE-UHFFFAOYSA-N	314.819	3.089	30	50	DGEA	
O=C(O/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	1392620	ROIKEDVTVFNESN-CXUHLZMHSA-N	304.689	3.439	30	50	DGEA	
COc1cccc([C@@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)c1	2783869	QMRHCXFYPVQNTB-QWHCGFSZSA-N	304.300	3.126	30	50	DGEA	
N#CCCSc1nnc(-c2ccncc2)n1Cc1ccccc1	2864866	MHPZZANPTRNUPC-UHFFFAOYSA-N	321.409	3.394	30	50	DGEA	
N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccccc1	5102213	CUUJGGQFDNUIPC-UHFFFAOYSA-N	320.348	3.082	30	50	DGEA	
COC(=O)C[C@@H](CC(C)C)C1=C(O)C(=O)c2ccccc2C1=O	217644531	PUYKVAACYDFUCQ-LLVKDONJSA-N	316.353	3.103	30	50	DGEA	biogenic
C#Cc1ccc(N2CCC(c3c[nH]c4ncccc34)CC2)nc1	1347944328	FWELNVRKCPPISS-UHFFFAOYSA-N	302.381	3.323	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1CCCOc1ccc(C(N)=O)cc1	1529100784	ZKTDYTWAJBQOGL-NVXWUHKLSA-N	314.429	3.150	30	50	DGEA	
CC1=N[C@@H](CCCC#N)C(=O)Nc2cc(Br)ccc21	1875281723	SBCLORUTUNZUPM-LBPRGKRZSA-N	320.190	3.273	30	50	DGEA	
C#Cc1cccc(C(=O)N2CCO[C@H](CCc3ccccc3)C2)c1	12713016	IVYBSMRRRNHFOQ-HXUWFJFHSA-N	319.404	3.142	30	50	DGEA	
COc1ccc(OCC#CCN2CCc3ccccc3C2)cc1	20272749	YZESVIHIAXJFLN-UHFFFAOYSA-N	307.393	3.136	30	50	DGEA	
C=CCCC[C@@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@H]1C	191021432	SUJHLGHGAOQYMS-ZIAGYGMSSA-N	319.453	3.233	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N(C)CCCC)c(C)c12	12218217	VRBFEXOTIJEZPA-UHFFFAOYSA-N	318.446	3.470	30	50	DGEA	
N#CCc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1	16578483	DGZRNUGNZXZXMT-UHFFFAOYSA-N	320.801	3.348	30	50	DGEA	
CC(C)[C@H](O)C1(C/N=C(/O)Nc2cnc3c(c2)CCCC3)CC1	329292684	BAOKZSFEKONWQL-INIZCTEOSA-N	317.433	3.083	30	50	DGEA	
CC1=CCCN(C(O)=Nc2ccc(OCC(F)(F)F)nc2)C1	331226756	NNHAQOWSCXNJOF-UHFFFAOYSA-N	315.295	3.220	30	50	DGEA	
Cc1cc(N2CCC(OCc3cccnc3)CC2)nc(C)c1C#N	2356164551	XKZFZTXNGPFEPS-UHFFFAOYSA-N	322.412	3.151	30	50	DGEA	
N#CCCN1CCC(CCCC2CCN(CCC#N)CC2)CC1	2009453	CUFGCSGPBRYOBH-UHFFFAOYSA-N	316.493	3.408	30	50	DGEA	
CCNc1ncc(-c2c(C#N)c(N)nc(C(C)C)c2CC)cn1	71730631	VXLFSDZRUBAIGR-UHFFFAOYSA-N	310.405	3.110	30	50	DGEA	
OCC#Cc1csc(CN2CC[C@H](c3ccc(F)cc3)C2)c1	97532450	HQDGVJITARGXMP-INIZCTEOSA-N	315.413	3.221	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@H]3C4=C(CCCCC4)[C@@H]32)C1(C#N)C#N	101046018	PDGHWYWPQIVIIO-MWDXBVQZSA-N	300.365	3.376	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3cccc(F)c3F)C2)n1	328631825	RJVPKBNCUIOYCE-CYBMUJFWSA-N	320.343	3.216	30	50	DGEA	
Cc1cc(C)c[n+](CC(=O)c2ccc(Br)cc2)c1	2848720	DXSPVJLWRWPSCY-UHFFFAOYSA-N	305.195	3.236	30	50	DGEA	
O=[N+]([O-])c1ccc([C@H](O)C/N=C(\S)Nc2ccccc2)cc1	3683402	JESXXJDWYDIVFK-CQSZACIVSA-N	317.370	3.026	30	50	DGEA	
C=CCOc1c(Br)cc(CNC2CC2)cc1OC	6697823	SRUANNCZZVFYKY-UHFFFAOYSA-N	312.207	3.275	30	50	DGEA	
Cc1nc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)c[nH]1	71764097	COGVBGPRXVKVMP-UHFFFAOYSA-N	307.332	3.349	30	50	DGEA	
Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/O)c1	97062803	PTXBDTNEGFOPIH-GIJQJNRQSA-N	318.760	3.474	30	50	DGEA	
CC1(C)OB(c2cc(Cl)nc(C(F)(F)F)c2)OC1(C)C	169936043	AQRLOVKDJVLZSA-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
N#Cc1ccccc1CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F	178906550	MXNSJQRYPURSHY-MAUKXSAKSA-N	314.335	3.144	30	50	DGEA	
N#Cc1cc(N2CCC(CN3CCc4ccccc43)CC2)ccn1	342226320	QFXOPHKNUPFKLX-UHFFFAOYSA-N	318.424	3.232	30	50	DGEA	
C=CCOc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1	4865929	YZCLOTYSOBPUGB-UHFFFAOYSA-N	322.408	3.214	30	50	DGEA	
COc1ccc(OC)c(/C=C2/C(=O)ON=C2c2ccccc2)c1	16662597	ZONZHQABMJEXQI-RVDMUPIBSA-N	309.321	3.048	30	50	DGEA	
C=CCN(C)C(=O)c1coc(COc2cccc3cnccc23)n1	67872673	RGZJHPINPPLEPD-UHFFFAOYSA-N	323.352	3.060	30	50	DGEA	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)c2cccnc2)c1C	157833188	JQFRLUDAPZGOFM-UHFFFAOYSA-N	317.352	3.008	30	50	DGEA	
COc1nccc(-c2ccc(OC)c3nc(C)ccc23)c1C#N	216094731	DYLBXUUOMQPSQZ-UHFFFAOYSA-N	305.337	3.494	30	50	DGEA	
N#Cc1cccnc1Nc1ccccc1OC[C@H]1C[N@@]1CC1CC1	1875383747	AIEGOXCMELYMAM-WAIKUNEKSA-N	320.396	3.170	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12	1319234	LOUPRKONTZGTKE-AFHBHXEDSA-N	324.424	3.173	30	50	DGEA	biogenic,world
C=CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC	2932278	QVIRQFXCMIJZEH-LCYFTJDESA-N	321.423	3.091	30	50	DGEA	
C#C[C@H](OC(=O)c1cnn(Cc2ccccc2)c1)c1ccccc1	240534556	GONJNPFABINJNA-IBGZPJMESA-N	316.360	3.463	30	50	DGEA	
COc1ccc(CN2CCC(Oc3cccc(C#N)c3)CC2)cn1	131429751	OSWGRRCMOKRNPV-UHFFFAOYSA-N	323.396	3.005	30	50	DGEA	
COc1ccc(N[C@H]2CCCN(c3ccc(C#N)cn3)C2)cc1	72167087	UGYVXOQTGMELRX-INIZCTEOSA-N	308.385	3.043	30	50	DGEA	
N#C[C@H]1CCCN(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1	426518298	JMPAKJPAVCJECM-LLVKDONJSA-N	316.792	3.266	30	50	DGEA	
O/C(=N/CCc1cnc(C2CC2)nc1)N[C@H]1CC12CCCCC2	329128585	VMJWPLQIZSSRHJ-HNNXBMFYSA-N	314.433	3.123	30	50	DGEA	
COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1OC	4252556	JUCNRAJYHMZLOT-RMKNXTFCSA-N	300.310	3.011	30	50	DGEA	
N#Cc1ccccc1OCCCCn1cnc2ccccc2c1=O	4843096	RRUMHNFMHLRAOY-UHFFFAOYSA-N	319.364	3.127	30	50	DGEA	
CC[C@H](CO)N(Cc1ccsc1)Cc1ccccc1C#N	55252749	CEYSEDAOFVIHJM-QGZVFWFLSA-N	300.427	3.393	30	50	DGEA	
N#Cc1ccc(CN(C(=O)c2ccc(O)cc2F)C2CC2)cc1	182173414	PTWZWWGXZALNCI-UHFFFAOYSA-N	310.328	3.208	30	50	DGEA	
O/C(=N/[C@@H]1CCCCC12CCCC2)[C@H]1CCc2nn[nH]c2C1	329736634	LOLBXEYXRAYJPR-SWLSCSKDSA-N	302.422	3.369	30	50	DGEA	
CC[C@@H]1OCCC[C@H]1C(O)=Nc1cccnc1-c1cnn(C)c1	330281007	TZUCNPYZYVWTGX-HIFRSBDPSA-N	314.389	3.275	30	50	DGEA	
C=CCN(Cc1ccsc1)C(=O)c1cc2c(nc1O)CCC2	1506408108	BKFRONOTVQXNGN-UHFFFAOYSA-N	314.410	3.166	30	50	DGEA	
N#C[C@@H]1CCC[C@H](NCc2sncc2Br)C1	1615001435	RWVSIBTYMADEQQ-BDAKNGLRSA-N	300.225	3.078	30	50	DGEA	
Cn1ncc(-c2ccccc2)c1NC(=O)c1cccc(C#N)c1	1875249626	KUCRLLGLWKFBJO-UHFFFAOYSA-N	302.337	3.211	30	50	DGEA	
C=CCSc1nnc([C@@H]2CCCN(C/C(C)=C/C)C2)n1C	14953599	QZUPVGZLKYVCCA-YGLIYXGISA-N	306.479	3.239	30	50	DGEA	
C=CCn1cc(CN(CC)Cc2c(C)nn(CC)c2C)c(C)n1	63882115	BWGXCMHHJTWWRE-UHFFFAOYSA-N	315.465	3.233	30	50	DGEA	
O=C1C(=CNCCc2c[nH]c3ccccc23)C(=O)c2ccccc21	100305793	BFLFUJGWLKSFCF-UHFFFAOYSA-N	316.360	3.263	30	50	DGEA	biogenic
Cc1ccc(N2CCC[C@H](NCc3cccc(C#N)c3)C2=O)cc1	174580820	ILYYSBZCMFQSTK-IBGZPJMESA-N	319.408	3.152	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2CNC(=O)c1sccc1C#N	328619850	GHRUEXNAZUBIMB-LLVKDONJSA-N	317.439	3.235	30	50	DGEA	
CC#C/C(O)=N/Cc1cnn(-c2ccccc2)c1C(F)(F)F	330032057	HPIPKAWRYUNNMF-UHFFFAOYSA-N	307.275	3.371	30	50	DGEA	
C=CC[C@H](C(=O)Nc1nnn(C)c1C(F)F)c1ccccc1	900853053	NRQGGFIQBFYLAH-NSHDSACASA-N	306.316	3.051	30	50	DGEA	
C#Cc1ccc(C(=O)N2CCC[C@@H]2CCc2ccccn2)cc1	1615615312	OKCHTYLMUMLPFY-LJQANCHMSA-N	304.393	3.300	30	50	DGEA	
Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)cnc3c2c1	325904	LUZRNCJOHBOOAH-KEBDBYFISA-N	302.337	3.068	30	50	DGEA	
O=C1C=CC(=O)c2c1c(-c1ccccc1)nn2-c1ccccc1	448460	FKXUWTPIPBYJGP-UHFFFAOYSA-N	300.317	3.475	30	50	DGEA	
C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1	3155346	DEJUFYCKGJQJSZ-GJZGRUSLSA-N	318.804	3.163	30	50	DGEA	
Fc1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1	13543705	XXJMXISPVVLKQF-UHFFFAOYSA-N	304.346	3.452	30	50	DGEA	
O=C1N/C(=N/c2ccccn2)S[C@@H]1Cc1cccc(Cl)c1	13634289	JTYUSBDJOYQQPJ-GFCCVEGCSA-N	317.801	3.197	30	50	DGEA	
Cn1ccnc1N1CCC(/N=C(/O)c2sccc2Cl)CC1	329084636	FVJZDPKGYWVWSZ-UHFFFAOYSA-N	324.837	3.109	30	50	DGEA	
CC(C)c1ccc2ncc(C#N)c(N3C[C@@H](O)C(C)(C)C3)c2c1	408451861	MZYRQNRCONBZCQ-QGZVFWFLSA-N	309.413	3.437	30	50	DGEA	
OCC#Cc1csc(CN2CCCC[C@H]2c2ccccn2)c1	828644684	ZKGRYDZNQICLKT-SFHVURJKSA-N	312.438	3.214	30	50	DGEA	
O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1	1772820534	MNAYBFFSFQRSIT-UHFFFAOYSA-N	316.788	3.412	30	50	DGEA	
N#Cc1ccccc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1	225521204	RZCKYPHUZDLKRM-MAUKXSAKSA-N	314.335	3.144	30	50	DGEA	
Cc1ccc(N2C(=O)CS/C2=N/C(=O)c2ccccc2)cc1	100728560	ZVNLBMBNQMWFRY-ISLYRVAYSA-N	310.378	3.271	30	50	DGEA	
Cn1cc(NC(=O)Nc2ccccc2C#Cc2ccccc2)cn1	351721614	MVMDOAOBCFZNAQ-UHFFFAOYSA-N	316.364	3.464	30	50	DGEA	
COc1ccc(-c2ccc([C@@]3(C)O[C@@H](O)C=CC3=O)cc2)cc1	71769390	QNSSZNZJZLBGEX-RTBURBONSA-N	310.349	3.051	30	50	DGEA	
Cc1cc(CN(C)C(=O)CC2=C(c3ccccc3)CCC2=O)no1	426551978	LTRDLWWLTBZJDY-UHFFFAOYSA-N	324.380	3.148	30	50	DGEA	
CC[C@H](NC[C@H](CCO)c1ccccc1)c1cccc(C#N)c1O	863983347	GGDZIHVGTWTYLA-HKUYNNGSSA-N	324.424	3.471	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ccc([C@@H]3CCCCN3)cc2)N=N1	2325900636	CQZQPAOOBZUDOC-KRWDZBQOSA-N	324.428	3.197	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O	1166124	CBAWZABBNYCXLT-NTCAYCPXSA-N	314.410	3.202	30	50	DGEA	
Cc1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1	4915185	VMTIRGYYTLJDRI-WOJGMQOQSA-N	324.409	3.336	30	50	DGEA	
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21	19849843	XPPLROHMKAFTSZ-WUKNDPDISA-N	302.333	3.082	30	50	DGEA	
N#Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2	151789104	ZDZPAQBLLHRJEA-HUUCEWRRSA-N	320.348	3.072	30	50	DGEA	
COc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)C(=O)c2ccoc2C)cc1	229401114	VTFQNYBOXXEANJ-ULQDDVLXSA-N	323.348	3.292	30	50	DGEA	
CCc1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)N(C)C)o1	238881930	BNKKHFIZSLHEBF-AWEZNQCLSA-N	320.343	3.102	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1ccccn1	328616258	BNAVLCVDAYKQTF-LLVKDONJSA-N	302.403	3.293	30	50	DGEA	
CCN(CC)CCNc1cc(C)c(C#N)c2nc3ccccc3n12	58729	MIKCSNKEGXOTPE-UHFFFAOYSA-N	321.428	3.421	30	50	DGEA	
C=CCc1c(C)nc(Nc2nc(C)c3ccc(C)cc3n2)[nH]c1=O	9288045	FRZFJNARWQQUKZ-UHFFFAOYSA-N	321.384	3.110	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N(C)[C@H](C)c2ccon2)cc1	55244794	WSUWFXCAZVTVPS-CYBMUJFWSA-N	300.358	3.463	30	50	DGEA	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3814421	WTPMRQZHJLJSBO-XQALERBDSA-N	302.414	3.058	30	50	DGEA	biogenic,in-vitro
N#Cc1cccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c1	46501283	YREJALVEBIMXFB-GOSISDBHSA-N	322.364	3.368	30	50	DGEA	
Cn1ncc2c1CCC[C@@H]2NCc1ccc(C#N)c(Cl)c1	619755158	UQXCMLYGMMYMNY-HNNXBMFYSA-N	300.793	3.112	30	50	DGEA	
N#Cc1cccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)c1	275681140	WJAJHCWISBCMPQ-SFHVURJKSA-N	306.413	3.497	30	50	DGEA	
C=CCN(Cc1ccccc1C)C(=O)[C@H](CC(C)C)NC(C)=O	1506404444	UKWKSUZJDILPRF-SFHVURJKSA-N	316.445	3.060	30	50	DGEA	
COc1ccccc1/C=N/N1CCN(c2ccc(C)cc2)CC1	136768	MHLMRETVXOEEAU-HMMYKYKNSA-N	309.413	3.160	30	50	DGEA	
C=CCNC(=O)Cc1c2c(n(CCC)c1C)CC(C)(C)CC2=O	11661628	JZQODTDJQSQOHZ-UHFFFAOYSA-N	316.445	3.206	30	50	DGEA	
C=CCn1c(SCc2ccc(Cl)cc2)nc(O)cc1=O	12379113	KLUYIONWSSGSFZ-UHFFFAOYSA-N	308.790	3.081	30	50	DGEA	
COc1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1	19826039	VMMKRDFBJUXBLJ-QNGOZBTKSA-N	323.440	3.155	30	50	DGEA	
C=CCN(CC=C)S(=O)(=O)c1cc(Cl)ccc1Cl	29487	HULYOXUNBHPFPE-UHFFFAOYSA-N	306.214	3.356	30	50	DGEA	
COc1ccccc1[C@H]1CC(=O)OC2=C1C(=O)CC(C)(C)C2	1422963	WNFKESSHMUNIRA-GFCCVEGCSA-N	300.354	3.369	30	50	DGEA	
C=CCc1ccccc1OC[C@@H](O)CN(C)C1CCCCC1	4834236	NUJCOLBHEVAPPE-SFHVURJKSA-N	303.446	3.419	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N(C)C(C)C)c(C)c12	14994072	HSIVRLKPIHGVNM-UHFFFAOYSA-N	304.419	3.078	30	50	DGEA	
N#Cc1c(-c2cccc(Br)c2)nc(=S)[nH]c1O	16741810	VJLXOZNMBDAUMK-UHFFFAOYSA-N	308.160	3.146	30	50	DGEA	
CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccnc2)CC(=O)O3)C1=O	217626711	MCJWOVYMQVPVRC-CYBMUJFWSA-N	321.332	3.392	30	50	DGEA	biogenic
CC(=O)Oc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1	169743873	JZHMTATZPKPSTO-UHFFFAOYSA-N	312.174	3.064	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N/O)C2=O	257357518	OKXATFXGCKKLQI-ZXWBPILZSA-N	317.429	3.319	30	50	DGEA	
N=C(O)N1CC[C@@H](/N=C(/O)c2cc(F)c(Cl)cc2Cl)C1	330761247	HAGGRECZYKCLTD-ZCFIWIBFSA-N	320.151	3.004	30	50	DGEA	
Cc1nsc(N2CCC(CCCn3ccnc3)CC2)c1C#N	588015244	WQJQOABZAQJLQX-UHFFFAOYSA-N	315.446	3.217	30	50	DGEA	
CC(C)(C)OC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1	1772572667	QQZFEVBLDVDJID-UHFFFAOYSA-N	310.224	3.003	30	50	DGEA	
CC#CC(=O)N[C@@H](C)c1nc(C)c(-c2ccc(Cl)cc2)[nH]1	1875375388	BJLMKOKJXLWUNR-NSHDSACASA-N	301.777	3.239	30	50	DGEA	
O=[N+]([O-])c1ccc(OCCC#Cc2ccccc2)c([N+](=O)[O-])c1	2907630	XAYHKVPKPQCRBW-UHFFFAOYSA-N	312.281	3.324	30	50	DGEA	
C=C(C)COc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C	4045006	VJBAUCJMOJZEEI-UHFFFAOYSA-N	316.353	3.382	30	50	DGEA	biogenic
COC(=O)[C@@H]([C@H](c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]	4839297	GCGXBTKYDQGCMJ-IAGOWNOFSA-N	324.336	3.118	30	50	DGEA	
C=CCC(O)(CC=C)CN[C@@H](C)CCc1ccc(OC)cc1	32537375	UBUDEBUBTLCOTP-INIZCTEOSA-N	303.446	3.489	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N[C@H](CO)c2ccccc2)c1	55061103	NIEBAZHAYXVDGH-GOSISDBHSA-N	311.381	3.105	30	50	DGEA	
CCCNCc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1	169956021	YLCXIXCEJAWAKY-UHFFFAOYSA-N	309.646	3.139	30	50	DGEA	
C[C@H](CC(C)(C)C#N)NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1	864088074	XAGZZAVGODBHSB-KGLIPLIRSA-N	309.454	3.161	30	50	DGEA	
C#CCCC1(CCC(=O)NCCO[C@H]2CCCC[C@H]2C)N=N1	1775994912	QQPSSFPSJYPBBR-CABCVRRESA-N	305.422	3.054	30	50	DGEA	
N#Cc1cncc(CN2CCC(Cc3cccc(O)c3)CC2)c1	2325784342	VXHDFZGOXQDHEQ-UHFFFAOYSA-N	307.397	3.114	30	50	DGEA	
CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2	4195483	YAPSCBORODBETN-ZDUSSCGKSA-N	313.397	3.332	30	50	DGEA	
C=CC(=O)N[C@H](CCCCCCCCCC)CS(=O)(=O)O	114734355	MPLIJWMZXSTSDQ-CQSZACIVSA-N	319.467	3.076	30	50	DGEA	
Cc1nnc(SCc2ccc(-n3ccnc3)cc2)c(C#N)c1C	187859606	JCJMYSJOZRJBHW-UHFFFAOYSA-N	321.409	3.443	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@H](C)c2ccsc2)cnn1C	328613653	SZFDNSJNSLTIOJ-WKPIXPDZSA-N	319.430	3.380	30	50	DGEA	
CCCN(Cc1ccc(C#N)cc1)Cc1cnc(OC)nc1C	337132318	LGLZDSYXVVTWNL-UHFFFAOYSA-N	310.401	3.078	30	50	DGEA	
C[C@@H]1C[C@@H]1c1ccc(C(=O)N2CCc3cc(C#N)ccc3C2)o1	1875392275	YCEPCHWLMQBGAC-WBMJQRKESA-N	306.365	3.473	30	50	DGEA	
S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc2c(c1)OCO2	6557718	WHHSBAJTNIGTMZ-RQZCQDPDSA-N	324.365	3.219	30	50	DGEA	
CCOC(=O)c1cc(C#N)c(N2CCCC2)nc1-c1ccccc1	20365472	GFUDANSRLIMMGG-UHFFFAOYSA-N	321.380	3.397	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)Cc1nccn1CCOC	55341418	GDOKYQANRAVKGY-UHFFFAOYSA-N	305.447	3.088	30	50	DGEA	
N#Cc1cnc2cc(I)ccc2c1Cl	85223562	YZEWSNLPWKBALG-UHFFFAOYSA-N	314.513	3.364	30	50	DGEA	
Cc1nn(C(C)C)cc1CN1CCC[C@]2(CCCCO2)[C@@H]1C#N	253429387	CUADMBCLWKCFJL-ZWKOTPCHSA-N	316.449	3.200	30	50	DGEA	
N#Cc1ccccc1CN1Cc2cnn(-c3ccccc3)c2C1	339803331	JPKBRKWTPUAISH-UHFFFAOYSA-N	300.365	3.260	30	50	DGEA	
N#Cc1cc(CNc2ncnc3sc4c(c23)CCC4)ccn1	952992810	OASITQOIJSFDOU-UHFFFAOYSA-N	307.382	3.059	30	50	DGEA	
COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccc(C)cc1	174520	FESYYNJJLRNYMG-KNTRCKAVSA-N	311.337	3.347	30	50	DGEA	
Cc1ccccc1-c1nnc(S)n1/N=C/c1cccs1	1253499	PFGMMYCRIYACFO-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccccc1F	2765168	XBKMBZQGWWVUKV-UHFFFAOYSA-N	319.176	3.010	30	50	DGEA	
N/C(=N\OC(=O)c1ccccc1-c1ccccc1)c1cccnc1	5013567	JXVYVFVQFDJDAB-UHFFFAOYSA-N	317.348	3.226	30	50	DGEA	
Cc1c([C@@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(C(N)=O)cc1	71440278	KRSZTVITSBEMLD-AWEZNQCLSA-N	320.396	3.123	30	50	DGEA	
N#CCCN(CCC#N)Cc1cc(F)cc(Br)c1	177705237	RXYKZBRKTVJRHI-UHFFFAOYSA-N	310.170	3.218	30	50	DGEA	
N#Cc1ccnc(SC[C@@H](O)COc2ccccc2Cl)c1	193651242	OVQYCYIZODYPIC-LBPRGKRZSA-N	320.801	3.139	30	50	DGEA	
COCCCCN1CCC(/N=C(/O)c2cccc(C)c2)CC1	328590017	VYPBGVXMAOMBKK-UHFFFAOYSA-N	304.434	3.191	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C(C)C)cc1	33314830	JVAWPNROKKVIKY-ZCXUNETKSA-N	316.426	3.334	30	50	DGEA	
C=C(C)COc1cccc(NC(=O)NC[C@H]2CCCOC2)c1	171275244	KEILRZVCBWHLEZ-CQSZACIVSA-N	304.390	3.190	30	50	DGEA	
COc1cc(C#N)cc(Cl)c1OC[C@@H](O)c1ccc(F)cc1	179054343	JJCAMZUOXQNUPF-CQSZACIVSA-N	321.735	3.472	30	50	DGEA	
CCOc1cc(N=C(O)N2CCC[C@H](C(=N)O)C2)ccc1C	330559846	XZTDZTRYQFKMGF-LBPRGKRZSA-N	305.378	3.186	30	50	DGEA	
CC(C)(C)[C@H]1CCN(c2cc(C#N)c3ccccc3n2)C[C@H]1O	408194867	JUJBTWSSIUPIDW-DOTOQJQBSA-N	309.413	3.340	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@@H](C)c2nc3ccccc3o2)N=N1	2325892229	FPVITQGKNVGHBF-CYBMUJFWSA-N	324.384	3.403	30	50	DGEA	
C=CCCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN(C)C1	12702939	IXDIJSKEXRLOMU-LJQANCHMSA-N	314.473	3.366	30	50	DGEA	
Cc1ccc(CN(CCCO)Cc2ccc(C#N)cc2)s1	63845826	XQCCWZHGMKSTTR-UHFFFAOYSA-N	300.427	3.313	30	50	DGEA	
O=C(C(=CNc1ccccc1)C(=O)C(F)(F)F)C(F)(F)F	196883658	QISSMJGZCHHWEL-UHFFFAOYSA-N	311.181	3.245	30	50	DGEA	in-vitro
CO/N=C/C(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1	225808282	AUNMNWCHBZHMSS-WIJRQFRKSA-N	301.173	3.289	30	50	DGEA	
C=CCn1c(SCC#N)nc2sc3c(c2c1=O)CCCC3	1786783	URPVLRLAXCLLPT-UHFFFAOYSA-N	317.439	3.138	30	50	DGEA	
CCCCn1ncc(C)c1NC(=O)c1cc(F)cc(C#N)c1	55342538	BOHGCMVTNLMRAW-UHFFFAOYSA-N	300.337	3.255	30	50	DGEA	
C=CCn1cc([C@H]2CC(=O)Nc3cc(OCC(=C)C)ccc32)cn1	65399124	SSJKBUQRZJAZKB-QGZVFWFLSA-N	323.396	3.498	30	50	DGEA	
Cc1cccc2[nH]c(Cn3cc(-c4cccc(C#N)c4)nn3)nc12	91793439	SOUKMLFYPVFPMA-UHFFFAOYSA-N	314.352	3.050	30	50	DGEA	
C[S@@](=O)C1(CNc2ccc(C#N)c(C(F)(F)F)c2)CCC1	280870266	ZXPHRZRDTZDNOT-OAQYLSRUSA-N	316.348	3.290	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1	74938178	ODHVBWQNZTWKCV-UHFFFAOYSA-N	302.374	3.337	30	50	DGEA	in-vitro
Cc1ccc(Br)c(C(=O)NC2(C#N)CCCC2)c1	130467919	PBZLKXKGRWYHDP-UHFFFAOYSA-N	307.191	3.324	30	50	DGEA	
C=C(C)CC(=O)N1CCC[C@@H](Cn2cc(-c3ccccc3)nn2)C1	1875323580	MNDIRNUIURBMLA-MRXNPFEDSA-N	324.428	3.150	30	50	DGEA	
COc1ccc(C(=O)C[n+]2cn(C(F)F)c3ccccc32)cc1	1468262	PRYOESJEMBHJQL-UHFFFAOYSA-N	317.315	3.215	30	50	DGEA	
O=C(O)C/N=C(\O)c1cc(-c2ccccc2)nc2ccccc12	82108702	LFJPOQUBXUYQKU-UHFFFAOYSA-N	306.321	3.291	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(CCc3ccccc3F)C2)n1	328617274	CPRNITDGFNUCSH-OAHLLOKOSA-N	316.380	3.120	30	50	DGEA	
N#CC1(CNC(=O)Nc2ccc(C(F)(F)F)cn2)CCCC1	602938887	YVECXVWHFPEMLW-UHFFFAOYSA-N	312.295	3.306	30	50	DGEA	
CC[C@]1(c2ccccc2)C2=CNNC2=NC2=C1C(=O)CC(C)(C)C2	1848349763	NCKLQXXBRWCYMA-FQEVSTJZSA-N	321.424	3.381	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/c2ccccc2C)CC1	449173	MUSCEXHVKNRPHJ-HMMYKYKNSA-N	309.413	3.160	30	50	DGEA	
COc1ccc(COC(=O)O/N=C(/C#N)c2ccccc2)cc1	2504714	IPRBOQUKBZNCAG-MNDPQUGUSA-N	310.309	3.276	30	50	DGEA	
CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)NC(=O)N1	6692183	LQUJIYXMHRJQFR-MRXNPFEDSA-N	310.328	3.337	30	50	DGEA	
C=CCN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O	12343677	DBIAKEAFIGOTOG-YRNVUSSQSA-N	324.745	3.471	30	50	DGEA	
C#CCN(Cc1nc(Cc2ccccc2)no1)C1CCCCC1	20991965	SFAFYLGLNZIYHG-UHFFFAOYSA-N	309.413	3.428	30	50	DGEA	
COc1cc(C)cnc1/C(O)=N/C(C)(C)c1c(C)noc1C	330674014	PXFIMHRXLVWEBG-UHFFFAOYSA-N	303.362	3.243	30	50	DGEA	
Cc1c(F)cccc1C(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N	421541872	VLQWZVZAWFLBCR-SJLPKXTDSA-N	316.376	3.202	30	50	DGEA	
N#Cc1ccc(Cl)cc1OCc1nnc([C@H]2CCCOC2)o1	591600406	WTCJHUVLLYYRRN-NSHDSACASA-N	319.748	3.068	30	50	DGEA	
COc1ccc(OC)c(NC=C2C(=O)c3ccccc3C2=O)c1	2543677	XFZVPYBIMALUPE-UHFFFAOYSA-N	309.321	3.079	30	50	DGEA	
C=CCOc1ccccc1CN1CCC[C@H](C(=O)OCC)C1	2893868	OHOMNOQXIKBNGR-INIZCTEOSA-N	303.402	3.027	30	50	DGEA	
COc1ccc(C/C(N)=N/OC(=O)c2ccc(Cl)cc2)cc1	13572056	IMJAXUUIIMAWEB-UHFFFAOYSA-N	318.760	3.020	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)C(C(=O)OC)=C1C	16161338	TXBAXDURMCTWTC-VBKFSLOCSA-N	311.381	3.108	30	50	DGEA	
C=CCN(C/C=C/c1ccccc1)C(=O)c1cc(C)nc(C)n1	65395961	PGGLZABLBRQCCO-DHZHZOJOSA-N	307.397	3.435	30	50	DGEA	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@@H](C)C#N	170132074	VWIGUHSNLZKSQC-NSHDSACASA-N	313.323	3.125	30	50	DGEA	
COc1ccc([C@@H]2C[C@H]2C(=O)[C@@H](C#N)C(=O)c2ccoc2C)cc1	229401135	VTFQNYBOXXEANJ-BBWFWOEESA-N	323.348	3.292	30	50	DGEA	
CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C	4652486	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	313.353	3.098	30	50	DGEA	in-vitro
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCCn1cncn1	55107584	UGHAVYGDNNPBRU-IRXDYDNUSA-N	314.433	3.126	30	50	DGEA	
CC[C@H](C)c1nc([C@@H](C)/N=C(/O)C2CCN(C3CC3)CC2)n[nH]1	328744022	KGKLGCQOYPWUBD-NWDGAFQWSA-N	319.453	3.210	30	50	DGEA	
N#Cc1ccc(CNC2(c3ccc4c(c3)OCO4)CC2)c(F)c1	342197737	FYPVYZZSGRTGFU-UHFFFAOYSA-N	310.328	3.205	30	50	DGEA	
C=CC[C@@H](C(=O)N1CC[C@H](c2cnccn2)C1)c1ccccc1	952995782	YSJHIWAVXUECSX-DLBZAZTESA-N	307.397	3.152	30	50	DGEA	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccn(-c3cccc(C#N)c3)n2)[C@H]1C	407960255	ZFTIEWRUGWSCOU-ILXRZTDVSA-N	322.412	3.251	30	50	DGEA	
C=CCN1CCN(Cc2ccc(CC(C)C)cc2)CCC1=O	11870616	SYXWMJYTMBUAAQ-UHFFFAOYSA-N	300.446	3.105	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(C)cc1	449929	LUNOFTLRCOXCCJ-KRWDZBQOSA-N	307.349	3.484	30	50	DGEA	
N#Cc1ccccc1NS(=O)(=O)Cc1ccccc1Cl	4742313	SHIZYMFRAPVWMZ-UHFFFAOYSA-N	306.774	3.154	30	50	DGEA	
CC(C)(C)OC(=O)[C@@H]1[C@H](CN(CC#N)C2CCCC2)C1(C)C	170616051	NMFVTFFTTKYTFS-GJZGRUSLSA-N	306.450	3.368	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	253427132	DJNKFKJKAUNHCW-NXOAAHMSSA-N	308.466	3.456	30	50	DGEA	
C=CCn1cc(CN(Cc2ccsc2)C(C)(C)CO)c(C)n1	55100507	QYXJUHABLHOQEU-UHFFFAOYSA-N	319.474	3.212	30	50	DGEA	
C[C@@H](c1cccc(Br)c1)S(=O)(=O)CCCC#N	190935202	XTJVVJQPJKJLRE-JTQLQIEISA-N	316.220	3.229	30	50	DGEA	
N#Cc1cc(-c2cccc(C(=O)NC[C@@H]3CCOC3)c2)ccc1F	426734502	NBAJWTUGUKXRIG-ZDUSSCGKSA-N	324.355	3.131	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)[C@H](O)C1CCCCC1	1506396864	MHGPEOKIYRBLMO-GOSISDBHSA-N	317.429	3.151	30	50	DGEA	
Cc1c(C#N)cccc1C(=O)Nc1c(C(F)F)nn(C)c1C	1875308343	AYEHHVALDHJMAA-UHFFFAOYSA-N	304.300	3.099	30	50	DGEA	
CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C(C(C)C)=CC1=O	457574	HYOKHYYOHUSDPR-FBMGVBCBSA-N	317.410	3.236	30	50	DGEA	
N#CC1(C#N)C2c3ccccc3C(c3ccccc32)C1(C#N)C#N	1675631	BZIGFCWZJSWLLX-UHFFFAOYSA-N	306.328	3.345	30	50	DGEA	
N#Cc1cn[nH]c1NCc1ccc(OCc2ccccc2)cc1O	4625435	WLHXCKNBSMGLGF-UHFFFAOYSA-N	320.352	3.178	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1Br	169996771	BHDPHFRKQRKEPW-UHFFFAOYSA-N	303.030	3.118	30	50	DGEA	
N#Cc1ccc(CN2CC[C@]3(CCCOC3)C2)c(OC(F)F)c1	341983064	DWMLMOXQGOYBKA-QGZVFWFLSA-N	322.355	3.162	30	50	DGEA	
Cc1c(F)cccc1C(=O)N1CCC[C@@]2(CCCCO2)[C@H]1C#N	421541861	VLQWZVZAWFLBCR-AEFFLSMTSA-N	316.376	3.202	30	50	DGEA	
C=CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1	4841303	HRKOSGSTEXGVJN-UHFFFAOYSA-N	322.408	3.214	30	50	DGEA	
C=CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1	4841847	RFJMMGOJTCYIPK-UHFFFAOYSA-N	311.337	3.275	30	50	DGEA	
CCOC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1	100664472	CEJSNBKRUHMFNC-QGZVFWFLSA-N	315.413	3.023	30	50	DGEA	
O/C(=N/C[C@H]1CCCC[C@H]1C(F)(F)F)N[C@@H]1CCCOC1	329328037	KGSUTZYZKAGKBY-IJLUTSLNSA-N	308.344	3.038	30	50	DGEA	
C=CCCC(=O)N1CC[C@@H](C(F)(F)F)C2(CCOCC2)C1	408520161	OILWLLHZXGYSPD-GFCCVEGCSA-N	305.340	3.160	30	50	DGEA	
CCO[C@@H]1C[C@H](Nc2c(Cl)cccc2C#N)[C@@]12CCCO2	612664400	MWGFHQZZOWLQSA-LZWOXQAQSA-N	306.793	3.350	30	50	DGEA	
C=C(C)CNC(=O)Nc1c(C)nn(-c2ccccc2F)c1C	225422488	WFNFGFQHJPHKCD-UHFFFAOYSA-N	302.353	3.326	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cccs1	328612054	NROVCJXMVDONKG-ZFWWWQNUSA-N	319.430	3.333	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1cccnc1	328626328	LOHWMQQGZHXNQQ-NSHDSACASA-N	302.403	3.293	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)nc1N1CC[C@H](c2ccncc2)C1	599102750	RJESYRYWLRCSTE-ZDUSSCGKSA-N	318.302	3.361	30	50	DGEA	
N#Cc1cc2c(nc1-c1ccc([C@H]3CNC(=O)C3)cc1)CCCC2	1875248309	JYIJCERFNLKFER-QGZVFWFLSA-N	317.392	3.103	30	50	DGEA	
Cc1cc(C)nc(N/N=C/c2ccc(Br)cc2)n1	4991539	RAUYQEWUXLQJOH-OVCLIPMQSA-N	305.179	3.302	30	50	DGEA	
COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1	19879443	CRTYXMBBKLYITH-UHFFFAOYSA-N	323.392	3.396	30	50	DGEA	
C=CCn1cc(CN[C@H](C)c2c(C)nn(CC)c2C)c(C)n1	55198623	LFJNSOOIMXCRDD-CYBMUJFWSA-N	301.438	3.062	30	50	DGEA	
C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc3c(c2)OCCCO3)C1	172310030	KYKPTFGZUADSRE-ACJLOTCBSA-N	314.385	3.050	30	50	DGEA	
Cc1cnccc1C/N=C(/O)N1CCC(c2nccs2)CC1	328587917	JXYMCZFGTCBOEY-UHFFFAOYSA-N	316.430	3.140	30	50	DGEA	
CCCC(=O)Nc1ccc(C)c(NC(=O)c2cc(C#N)cn2C)c1	952980852	AUQULFBJKIHRDI-UHFFFAOYSA-N	324.384	3.196	30	50	DGEA	
CC[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cccc2C#N)C1	225834045	DCKHTQJRFXLEAZ-LLVKDONJSA-N	312.822	3.022	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)Cc1ccc(-c2nnn[nH]2)cc1	55245241	ZUIHZFHHTIOZIS-UHFFFAOYSA-N	323.375	3.194	30	50	DGEA	
Cc1sccc1CC(=O)Nc1nn(C(C)(C)C)cc1C#N	330971205	GFAAZDFUQYIEHD-UHFFFAOYSA-N	302.403	3.061	30	50	DGEA	
N#Cc1c(-c2ccccc2)nc(N2CCCC2)nc1N1CCCC1	1383233	RBZMLMOEKVATPN-UHFFFAOYSA-N	319.412	3.216	30	50	DGEA	
CC[C@H](C)n1nc(N/C(O)=N/CC2(C3CC3)CCC2)cc1C	329186999	GRTUNPKDOWHNKY-LBPRGKRZSA-N	304.438	4.069	30	50	DGEA	
C=CCN(CC1CCCCC1)S(=O)(=O)N1CCC[C@H](C)C1	170625998	DPMCWWSHYICORT-HNNXBMFYSA-N	314.495	3.031	30	50	DGEA	
CC1(C)OB(c2ccc(O[C@@H]3CCCCO3)cc2F)OC1(C)C	169747291	PPVCULLUAFFPKG-OAHLLOKOSA-N	322.185	3.030	30	50	DGEA	
Cc1noc([C@H](/N=C(/O)CCc2ccco2)C2CCOCC2)n1	328608817	BIWQZNIONHUULD-OAHLLOKOSA-N	319.361	3.028	30	50	DGEA	
CC(C)C1=CC[C@H](C)C/C1=N\NS(=O)(=O)c1ccccc1	43762038	RHFUMKYBMMRBAL-CMTMBAJVSA-N	306.431	3.333	30	50	DGEA	
CC(C)(C#N)CC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1	279301683	QHYDBEAVEOMBRF-CQSZACIVSA-N	306.793	3.180	30	50	DGEA	
N#CCCn1ccc(NC(=O)Nc2cccc(-n3cccc3)c2)n1	191392000	JTYVIVXIXRAXPU-UHFFFAOYSA-N	320.356	3.231	30	50	DGEA	
CN(C)c1ccc(/C=C2\C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	15686608	HBPLOQUMOGEDJT-GXDHUFHOSA-N	322.320	3.123	30	50	DGEA	
N#Cc1c2c(c(N3CCCC3)n3c1nc1ccccc13)CCC2	135348	YKFIULHTZCHFJH-UHFFFAOYSA-N	302.381	3.448	30	50	DGEA	
CCOc1cccc(-c2nnc(S)n2/N=C/c2ccco2)c1	5906942	XBCFWJBUSWIIAC-MHWRWJLKSA-N	314.370	3.108	30	50	DGEA	
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C2(C#N)CCOCC2)C1	121737973	UIHSYXWMSAXPCY-CVEARBPZSA-N	312.413	3.020	30	50	DGEA	
CCCc1occc1C(=O)[C@H](C#N)c1nnc2n1CCCCC2	253432276	XZSONINBLYTNHC-ZDUSSCGKSA-N	312.373	3.040	30	50	DGEA	
O/C(=N/[C@@H]1CCOC2(CCC2)C1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	330250530	GYFOLYFSWYVKNH-FFWIBEFTSA-N	318.461	3.416	30	50	DGEA	
N#Cc1ncccc1N1CCC2(CC1)OCCc1ccsc12	357452852	JACJMOOTCHOIBG-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
Cc1cccc(N(C)C(=O)c2ccn(-c3cccc(C#N)c3)n2)c1	253427401	SSWGZPAPWLHQDI-UHFFFAOYSA-N	316.364	3.329	30	50	DGEA	
N#Cc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1F	281398197	NHPQDODYGXHJOU-KBAYOESNSA-N	302.393	3.213	30	50	DGEA	
COc1ccccc1[C@@H](C)S(=O)(=O)Cc1ccccc1C#N	339108814	KIRADSNXWZSJEP-CYBMUJFWSA-N	315.394	3.243	30	50	DGEA	
CC[C@@H]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)[C@@H]1C	1307701284	CYXDKYAOVRJQDM-VXGBXAGGSA-N	305.809	3.271	30	50	DGEA	
C[C@H](NC(=O)Cc1ccc(C#N)cc1F)c1ccc2c(c1)CCO2	1875286380	RUGMJIOUGPBFSX-LBPRGKRZSA-N	324.355	3.052	30	50	DGEA	
Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1	72764	HGPCPDZFLVJYSG-LDADJPATSA-N	303.793	3.398	30	50	DGEA	
C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(C#N)nc1	67688646	XGSVXCBHXORPED-IBGZPJMESA-N	322.412	3.194	30	50	DGEA	
N#Cc1ccc(NCCCc2nc(-c3ccc(F)cc3)no2)cn1	241684847	QFRSRENMDAAMDY-UHFFFAOYSA-N	323.331	3.187	30	50	DGEA	
CCCC(=O)N1CC2CCC1(C/N=C(/O)OC(C)(C)C)CC2	328593375	IUTZGECKDGFLEB-UHFFFAOYSA-N	310.438	3.287	30	50	DGEA	
CCc1nc(C)c(/C(O)=N/[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)o1	329175250	LZYJGGIUBXSYOI-QMTHXVAHSA-N	307.394	3.384	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1nc2cccc(Cl)c2n1C	897947164	BDVZWUJKKPXQKA-HZMBPMFUSA-N	319.792	3.146	30	50	DGEA	
N#Cc1cccc(N2CCC3(CC2)OCCc2sccc23)n1	1704325590	QGWBUXMFEXRDQY-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
Cc1cc(N(C)/N=C/c2cccnc2)nc(-c2ccccc2O)n1	4713187	ZPUVFQMGEUEERY-UDWIEESQSA-N	319.368	3.023	30	50	DGEA	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(OCC)c1	6743359	IFZXFYICEOSUKS-UHFFFAOYSA-N	324.380	3.253	30	50	DGEA	
Cc1ccsc1CC/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C	328626465	LSIKUDUUHNVIFA-IUODEOHRSA-N	319.430	3.067	30	50	DGEA	
N#Cc1ccccc1CN1CC[C@H](Cc2cccc(C(=O)O)c2)C1	72143642	BGLFDFWYVCEQQO-MRXNPFEDSA-N	320.392	3.321	30	50	DGEA	
CCCCn1ccnc1[C@H]1CCCN(c2cc(C#N)ccn2)C1	95522386	DQXQKFKZLNWLKQ-INIZCTEOSA-N	309.417	3.334	30	50	DGEA	
Cc1noc(C)c1CO[C@@H]1CCN(c2ccc(C#N)cc2F)C1	302159316	OULBEVQFOCJHTQ-CQSZACIVSA-N	315.348	3.098	30	50	DGEA	
COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12	13380841	ORBITTMJKIGFNH-LLVKDONJSA-N	316.309	3.104	30	50	DGEA	biogenic,in-vitro
CCc1ccc(/C(C)=N/Nc2cc(-n3cc(C)cn3)ncn2)cc1	4947192	RIXFBTKINGNTDF-HYARGMPZSA-N	320.400	3.369	30	50	DGEA	
Cc1nnc(S)n1/N=C/c1ccc(-c2ccc(F)cc2)o1	6557124	HIHFJIIAAUBFFG-LZYBPNLTSA-N	302.334	3.157	30	50	DGEA	
Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1	19594634	PMRHWLZPQVBMDA-XDHOZWIPSA-N	317.820	3.393	30	50	DGEA	
C=CCN(Cc1ccccc1C)C(=O)[C@@H](N)Cc1ccccc1	55182917	WTVMDIQPZVKGNU-IBGZPJMESA-N	308.425	3.080	30	50	DGEA	
CN(Cc1ccccc1)[C@@H]1CCCN(c2cccc(C#N)n2)C1	72144002	WYDRHCGDCPPXAB-GOSISDBHSA-N	306.413	3.054	30	50	DGEA	
O=C(Nc1nccs1)/C(O)=C/C(=O)c1ccc(Cl)cc1	100330974	ZFLGTHCQGZOKJN-XFFZJAGNSA-N	308.746	3.060	30	50	DGEA	
CN1CCCC[C@@H]1CCN1CCC(C#N)(c2ccccc2)CC1	299773967	HAWKMFCJENWZET-LJQANCHMSA-N	311.473	3.418	30	50	DGEA	
C=CCN1CCN(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1	534672964	SMHMVAFSYRODSR-INIZCTEOSA-N	315.461	3.384	30	50	DGEA	
C=CCC1(CC=C)CCCN1Cc1nc(-c2cnccn2)no1	12716553	BYIJCALUEUPVKK-UHFFFAOYSA-N	311.389	3.013	30	50	DGEA	
CCn1cc(CN2CCCN(c3ccccc3C)CC2)cc1C#N	72152168	HLGMUGJFYKAIHO-UHFFFAOYSA-N	322.456	3.400	30	50	DGEA	
C=CCCC[C@@H](C)NC(=O)NC1CCN(c2nccs2)CC1	225583592	FJKPWOCQVPDFOP-CYBMUJFWSA-N	322.478	3.156	30	50	DGEA	
CC(C)C(Cl)=NOC(=O)Nc1nnc(C(F)(F)F)s1	245328198	UCHJWCDOSBDBSX-UHFFFAOYSA-N	316.692	3.314	30	50	DGEA	
Cc1ccc(NC(=O)N[C@H](C)c2nc(C(C)C)no2)cc1C#N	299793051	IERMILXRPGGBCD-LLVKDONJSA-N	313.361	3.256	30	50	DGEA	
Cc1nnc([C@H]2CC23CCN(c2ccc(C#N)cc2F)CC3)o1	369171327	HTEIVNKALGRPMS-CYBMUJFWSA-N	312.348	3.163	30	50	DGEA	
Cc1nc(Sc2nnc(C(F)(F)F)s2)ccc1C#N	487715452	BGDZLXLJYJLZIK-UHFFFAOYSA-N	302.306	3.283	30	50	DGEA	
CCCC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H](C2CC2)O1	1529095870	XIZZINKJEFYKNW-QZTJIDSGSA-N	312.413	3.368	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1cnc(O)cc1C	328629116	OKQJHFFBOVCBLG-LLVKDONJSA-N	317.414	3.285	30	50	DGEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)CCc1ccc(C)o1	328633100	SKWFDDFLQGAOOQ-HOCLYGCPSA-N	317.389	3.224	30	50	DGEA	
C=CC[C@@H](C(=O)NCc1nc2c([nH]1)CCCC2)c1ccccc1	1156891746	RIKBMJIVGBLPDI-OAHLLOKOSA-N	309.413	3.265	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2c3cccc(F)c3O[C@@H]2C)N=N1	1875381709	FGPMMUQAJOXSAP-IAQYHMDHSA-N	315.348	3.120	30	50	DGEA	
C=CCc1ccccc1OCCN(C)Cc1ccc(CO)o1	55344191	LHJKISBKDYARHG-UHFFFAOYSA-N	301.386	3.011	30	50	DGEA	
Cc1c([C@@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(O)c(O)c1	71764327	QILOKUSVHSRHKY-LBPRGKRZSA-N	309.369	3.436	30	50	DGEA	
C=CCn1ncc(-c2cn([C@H](CC)c3cc(C)ccn3)nn2)c1C	91625672	CJSJCNSGYASPJJ-GOSISDBHSA-N	322.416	3.339	30	50	DGEA	
CCCCN1C(=N)[C@@]2(C#N)[C@@H](CCC)[C@H](CC)[C@H]1C2(C#N)C#N	138864424	UKTZBCUTMRGKSZ-YRBFXIGRSA-N	311.433	3.448	30	50	DGEA	
Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1	6199518	BJYOLTAEKKDDFU-UHFFFAOYSA-N	307.357	3.220	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)N1CCCC[C@H]1CO	95528181	MFHASWKXUGDEPA-AWEZNQCLSA-N	304.390	3.020	30	50	DGEA	
CC(C)(C)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-]	170004948	UFJHJXNMYRUBBR-UHFFFAOYSA-N	320.198	3.104	30	50	DGEA	
CCCCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1	214108542	PVCKZCKMBSNRGQ-UHFFFAOYSA-N	304.243	3.373	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@H]1CCC2=O	254685685	LIMBPOMDHZQBJH-CDBOIOBXSA-N	302.414	3.299	30	50	DGEA	
CCCNc1ccc(C#N)cc1NC(=O)CN1[C@@H](C)CC[C@@H]1C	345765694	KIIUASCBODBQFR-KBPBESRZSA-N	314.433	3.191	30	50	DGEA	
CCOc1ccc(-c2cn(-c3ccc(C#N)cc3)nn2)cc1F	2325820871	XHUXPQJSOLBUCT-UHFFFAOYSA-N	308.316	3.344	30	50	DGEA	
N#CCc1ccc(NC(=O)COc2ccc(F)cc2F)cc1	37234	CYHVIZLLFKXTCX-UHFFFAOYSA-N	302.280	3.048	30	50	DGEA	
N#Cc1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12	390246	BXPUCCKGQZCMEC-UHFFFAOYSA-N	317.327	3.226	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(OC)c(Cl)c2)C1=O	1151315	LRGHVVVHFOWJHM-XYOKQWHBSA-N	307.758	3.018	30	50	DGEA	
CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2	4195484	YAPSCBORODBETN-CYBMUJFWSA-N	313.397	3.332	30	50	DGEA	
C#CCOc1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1	6742767	QTUQGGOEOVPVIO-UHFFFAOYSA-N	306.321	3.424	30	50	DGEA	
S=C(N/N=C\N1CCCc2ccccc21)Nc1ccccc1	33637542	QAVIVUDRQBTTFD-AQTBWJFISA-N	310.426	3.369	30	50	DGEA	
N#Cc1csc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c1	299738492	BKWTVPKCFOKHCO-CQSZACIVSA-N	312.442	3.142	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)nc1N[C@H]1C[C@@H]1c1cccnc1	367170235	BZIKMDDYXVLJQT-NEPJUHHUSA-N	304.275	3.335	30	50	DGEA	
C#CCCC1(CCC(=O)NCC2(c3ccc(F)cc3)CC2)N=N1	952882682	XGHDTODFOIOWND-UHFFFAOYSA-N	313.376	3.329	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	2020519	LOUPRKONTZGTKE-BBNYVJOESA-N	324.424	3.173	30	50	DGEA	biogenic,world
N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O	118825516	WAYWQMQWDROCSU-UHFFFAOYSA-N	300.745	3.432	30	50	DGEA	
Cc1cc(/C(O)=N/C2CCN([C@@H](C)c3ccccc3)CC2)cnn1	329826322	IQSBCXHZRNLWPF-HNNXBMFYSA-N	324.428	3.315	30	50	DGEA	
C=CCN1CC[C@H](N2CCC(c3ccccc3)CC2)CCC1=O	200598955	AVNGLBWESCJXJX-LJQANCHMSA-N	312.457	3.433	30	50	DGEA	
C#CC[C@@H](OC(=O)CCc1cncc(Br)c1)C1CC1	2325769021	ADOWIHUPMZOFQY-CQSZACIVSA-N	322.202	3.122	30	50	DGEA	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCOCC1	229249	WECBKJZBBBAEMK-UHFFFAOYSA-N	324.405	3.182	30	50	DGEA	
N#Cc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1	357754	LGMNMFLTYVCQBW-UHFFFAOYSA-N	315.785	3.338	30	50	DGEA	
C=CCNCc1ccccc1NS(=O)(=O)c1ccc(C)cc1	2842856	USXCSJROEDQGLS-UHFFFAOYSA-N	316.426	3.071	30	50	DGEA	
CC#CC(=O)N[C@H]1c2cc(Br)ccc2SC[C@@H]1C	241719820	QPWFHXWQMOIIOZ-LKFCYVNXSA-N	324.243	3.372	30	50	DGEA	
CC(C)C[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1	248262466	MVLLBTZXHWXQCD-OALUTQOASA-N	300.446	3.409	30	50	DGEA	
N#Cc1cc(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)ccc1F	281398188	NHPQDODYGXHJOU-CGTJXYLNSA-N	302.393	3.213	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(CCc3cccs3)C2)n1	328625557	KWEGZZFUDDRUJH-CYBMUJFWSA-N	304.419	3.042	30	50	DGEA	
CC1(C)CCCN(C(=O)CCc2nc3ccccc3[nH]2)[C@H]1C#N	332287612	DBCFXDGDGQGOIY-HNNXBMFYSA-N	310.401	3.036	30	50	DGEA	
CN(C)CC(C)(C)NC(=O)c1ccc(-c2cccc(C#N)c2)cc1	426621797	SWDRKUBSDOJSMC-UHFFFAOYSA-N	321.424	3.295	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N[C@@H](C)CC)c(C)c12	15003918	JLJLTQBHVVFJDG-VIFPVBQESA-N	304.419	3.126	30	50	DGEA	
CC[C@@H](CC#N)NC(=O)[C@@H](C)CC(=O)c1ccc(Cl)cc1	183899603	OSSNLJYNTHGXFN-FZMZJTMJSA-N	306.793	3.357	30	50	DGEA	
CN(Cc1cccnc1)C[C@@H]1CCN(c2cccc(F)c2C#N)C1	190450869	JTICCNFLDVEGPM-INIZCTEOSA-N	324.403	3.051	30	50	DGEA	
C=CCNC(=O)c1sccc1Oc1ccccc1[N+](=O)[O-]	3125683	MOIBLAJMLSUTEK-UHFFFAOYSA-N	304.327	3.364	30	50	DGEA	
C=CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S	6303741	HZVOTUBLILWAID-ZROIWOOFSA-N	315.419	3.393	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	257358127	RVZJHRJUGAOKET-CFSOAWKOSA-N	320.473	3.272	30	50	DGEA	
CS(=O)(=O)CC1(CSc2cccc(F)c2C#N)CCC1	408518388	FDGZNDZMFMNJML-UHFFFAOYSA-N	313.419	3.004	30	50	DGEA	
CC1(/C=C/C(=O)NC2(c3cccc(C#N)c3)CC2)CCOCC1	408519551	RQWZHUPJEHPLLK-AATRIKPKSA-N	310.397	3.036	30	50	DGEA	
N#Cc1cc(CSc2nnc(C(F)(F)F)s2)ccn1	614791507	QOWDDIUBSYCPPT-UHFFFAOYSA-N	302.306	3.116	30	50	DGEA	
CSC1=N/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)S1	4755129	WDWSYSDQNBSARL-WAPJZHGLSA-N	313.787	3.402	30	50	DGEA	
CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(F)c2)NC(=O)N1	6692140	LQUJIYXMHRJQFR-INIZCTEOSA-N	310.328	3.337	30	50	DGEA	
C=CCCC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1	14990805	GXUSCAXTIRIFJE-INIZCTEOSA-N	322.408	3.443	30	50	DGEA	
C=CCn1c(CN(C)CC(C)C)nnc1SCC(=C)Cl	14994907	CFZMOHYWEAZEBF-UHFFFAOYSA-N	314.886	3.397	30	50	DGEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3ccco3)C2)n1C	20999306	SGRMLPLIHROZJZ-CYBMUJFWSA-N	318.446	3.066	30	50	DGEA	
COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1	100331022	IBUDLKNNFYJYFA-FOWTUZBSSA-N	311.337	3.047	30	50	DGEA	
Cc1cc(C#N)cc(N2CC[C@@H](COCc3ccccc3)C2)n1	340021334	IBICHPYCLVIZTK-QGZVFWFLSA-N	307.397	3.305	30	50	DGEA	
COc1ccccc1C[C@H]1CCCN(C(=O)C2(C#N)CCC2)C1	363060946	DVVGWESENQTRJX-OAHLLOKOSA-N	312.413	3.170	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(C)c(C)c2C(=O)O)N=N1	1616031030	ILOPFYJVDVNYJO-UHFFFAOYSA-N	313.357	3.296	30	50	DGEA	
N#Cc1ccc(F)c(C(=O)NCC[C@@H]2CCOc3ccccc32)c1	2325781753	HFJJYWKSOFZOQQ-CQSZACIVSA-N	324.355	3.384	30	50	DGEA	
CCOc1cc(/C=C/C(=O)c2ccn(C)n2)ccc1OC(F)F	6554008	JSEFCJIWOJERHN-GQCTYLIASA-N	322.311	3.316	30	50	DGEA	
COCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(C#N)nc1	225570621	MXBCOTDEMLMGJY-UHFFFAOYSA-N	323.396	3.021	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@]2(B3OC(C)(C)C(C)(C)O3)C[C@H]2C1	231186148	GBFVHJWDNSZUNB-SJCJKPOMSA-N	323.242	3.480	30	50	DGEA	
CC(C)(C)OC(=O)N1CCCC[C@H]1B1OC(C)(C)C(C)(C)O1	238160494	YLTQCJDLGHTJDE-LBPRGKRZSA-N	311.231	3.407	30	50	DGEA	
CCc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1	245391836	DOWZIOLVPXYXPC-UHFFFAOYSA-N	307.441	3.401	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3sccc3C)C2)n1	328645537	ZTQRVJAIAYVBQX-ZDUSSCGKSA-N	304.419	3.308	30	50	DGEA	
C=CCCC(=O)N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1	408520162	OILWLLHZXGYSPD-LBPRGKRZSA-N	305.340	3.160	30	50	DGEA	
CCn1ncc(-c2cccc(C(=O)N3CCC(C#N)CC3)c2)c1C	534653787	XKVJVGGVEDPDPT-UHFFFAOYSA-N	322.412	3.254	30	50	DGEA	
N#Cc1cc2c(nc1N1CCC(C3CCNCC3)CC1)CCCC2	1857676160	KTUAXEFCNVEOOK-UHFFFAOYSA-N	324.472	3.048	30	50	DGEA	
Cc1cc(=NC(=O)[C@H](Sc2ccc(C#N)cc2)C(C)C)[nH]o1	2325744174	GXSVBIVSOGFXNN-OAHLLOKOSA-N	315.398	3.032	30	50	DGEA	
COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC#N	6626644	INORVDFGOYFVEK-UHFFFAOYSA-N	300.339	3.054	30	50	DGEA	
CC(C)CO/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1	100483902	WYIXKFBDXWGGNI-ISLYRVAYSA-N	317.410	3.495	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(c3ccccn3)CC2)N=N1	952882563	VMNZKPISYZMPED-UHFFFAOYSA-N	310.401	3.143	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2ccc3c(c2)CCCN3C)N=N1	952881010	JKKXKOHLGRDLME-UHFFFAOYSA-N	324.428	3.041	30	50	DGEA	
CCC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1	5952205	LSANYFLCSRIEIR-JTQLQIEISA-N	320.414	3.328	30	50	DGEA	
OC1=N[C@H](C(O)=Nc2ccc(-c3nc[nH]n3)cc2F)CCCC1	328599231	QSBOKEQNHCHQJS-LBPRGKRZSA-N	317.324	3.098	30	50	DGEA	
C[C@H]1CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C[C@H](C)O1	1050027	YEQYKUNCTUFKAC-QWRGUYRKSA-N	317.776	3.480	30	50	DGEA	
C=C(C)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21	4386799	HGIIKDOGACQORA-UHFFFAOYSA-N	309.369	3.178	30	50	DGEA	
C=C(C)COc1ccccc1CN(CC)Cc1noc(C)n1	55042084	CNFZSJPSAJAIPU-UHFFFAOYSA-N	301.390	3.355	30	50	DGEA	
N#Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1	72117346	GRQRVXBZOBIISE-HNNXBMFYSA-N	306.369	3.344	30	50	DGEA	
N#Cc1ccccc1CN1CCCN(c2ccc(F)cc2)CC1	97679868	OBEQHKBRLATNMY-UHFFFAOYSA-N	309.388	3.410	30	50	DGEA	
C[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[C@H]1c1ccccc1	110625864	MJQRRNOAQGGCDS-NVXWUHKLSA-N	320.458	3.136	30	50	DGEA	
O/C(=N/CCc1ccco1)NC[C@H]1CCO[C@@H]1c1ccccc1	328625277	KPDDYHBNADPGIJ-NVXWUHKLSA-N	314.385	3.104	30	50	DGEA	
COc1ccc(-c2cnc3c(C#N)cnn3c2)c2ccc(C)nc12	1506416682	DPZPTUIHOQJTPZ-UHFFFAOYSA-N	315.336	3.133	30	50	DGEA	
C=CC[C@@H](C(=O)N1CC[C@H](c2ncccn2)C1)c1ccccc1	1615604972	HSTOQTFQSBPBAY-DLBZAZTESA-N	307.397	3.152	30	50	DGEA	
COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CC#N	6126236	QQXCGYUHUVLFML-UHFFFAOYSA-N	318.329	3.193	30	50	DGEA	
C=CCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	6725971	GCSFYBGIXNQMQO-UHFFFAOYSA-N	300.594	3.111	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@H]4C[C@@H](C3)[C@@H]2C4)cc1	100328544	QBGRJHSUEQIHBI-NMRVCHCESA-N	318.442	3.085	30	50	DGEA	
CCCCCCCCCCN(CCO)C(=O)CCCC(=O)O	100730507	SJXXNLNIULHEEC-UHFFFAOYSA-N	315.454	3.203	30	50	DGEA	
CCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	169936603	PRMOXOJCUQKQEU-UHFFFAOYSA-N	323.673	3.481	30	50	DGEA	
C#CCCC1(CCC(=O)N2COCC[C@@H]2c2ccccc2)N=N1	2325886637	CZUZCRPLPIJANC-MRXNPFEDSA-N	311.385	3.290	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(-c3ccccn3)cn2)N=N1	2325891798	VLDUMBBFFIVBQE-UHFFFAOYSA-N	319.368	3.438	30	50	DGEA	
COCCC/N=C(/S)Nc1ccc(OC(F)F)cc1C	13496787	XHLPPAGBICZVQJ-UHFFFAOYSA-N	304.362	3.331	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OCC)=C1C	15684562	SXEXBGPHXMSPNV-PTNGSMBKSA-N	315.344	3.074	30	50	DGEA	
CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccccc1Cl	18324370	SLVLAQMLGDFJHS-UHFFFAOYSA-N	317.780	3.173	30	50	DGEA	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(C(C)(C)C)cc2)C1=O	22171383	KMSWQYJZKVIIQP-PTNGSMBKSA-N	313.397	3.334	30	50	DGEA	
Cc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cs1	169743710	XCAUOIGPROQXRG-UHFFFAOYSA-N	301.220	3.418	30	50	DGEA	
Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H]1C[C@H]1c1ccccc1	328618043	DHQVQJSOPOGTFS-FZKCQIBNSA-N	311.385	3.010	30	50	DGEA	
CCCCCCCC(=O)N1CCC([C@H]2NC(=O)C2(C)C)CC1	408517373	DJWMGTOMFWVDCR-MRXNPFEDSA-N	308.466	3.110	30	50	DGEA	
CN(CCn1cccn1)Cc1ccc(-c2ccccc2C#N)o1	215945814	JAFZXFJWLOCTFN-UHFFFAOYSA-N	306.369	3.147	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@@]5(C)[C@@H]3CC[C@@]21C	257358128	RVZJHRJUGAOKET-CZYTZMGRSA-N	320.473	3.272	30	50	DGEA	
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100042988	XNPUIKGMNMTLOL-UHFFFAOYSA-N	306.124	3.408	30	50	DGEA	in-vitro
C=CCn1nc([N+](=O)[O-])nc1Oc1ccc(Cl)cc1Cl	301972	ZEIGSUYNVNRGMZ-UHFFFAOYSA-N	315.116	3.471	30	50	DGEA	
CS(=O)(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12	4800582	ZSPVPFIQUUBDLP-RGZNSWCXSA-N	314.406	3.260	30	50	DGEA	
COc1ccc(NC(=O)O/N=C\c2ccc(N(C)C)cc2)cc1	4982129	CKGPAOLBXWGICA-PDGQHHTCSA-N	313.357	3.344	30	50	DGEA	
C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)cc21	39276020	CPHNTDSVAJWJOD-UHFFFAOYSA-N	309.724	3.157	30	50	DGEA	
OCC#Cc1csc(-c2nccn2[C@H]2CCc3ccccc32)c1	72425512	GVXQNVMIFSFWAM-KRWDZBQOSA-N	320.417	3.491	30	50	DGEA	
C=CCn1c(S[C@H]2CCOC2)nnc1-c1ccc(OC)cc1	188249376	OQGMCXMNHBUMFW-AWEZNQCLSA-N	317.414	3.021	30	50	DGEA	
O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)C1=CCCCCC1	328652227	WFZDONDRUPUPHS-GJZGRUSLSA-N	318.396	3.240	30	50	DGEA	
C=CCN1CCN(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1	534672965	SMHMVAFSYRODSR-MRXNPFEDSA-N	315.461	3.384	30	50	DGEA	
CCn1cc(CN(C)Cc2cnn(-c3ccccc3)c2)cc1C#N	72160910	LRBMAZWMBBMFMR-UHFFFAOYSA-N	319.412	3.197	30	50	DGEA	
N#Cc1ccsc1C(=O)Nc1ccc2nc(S)oc2c1	158367604	ZWRZKAXNFQOHEJ-UHFFFAOYSA-N	301.352	3.302	30	50	DGEA	
C#CCCC1(CCC(=O)NC2CCC(OC(F)F)CC2)N=N1	952880910	KMMCLVRICGSYEE-UHFFFAOYSA-N	313.348	3.009	30	50	DGEA	
N#Cc1cccnc1Nc1ccccc1OC[C@@H]1C[N@@]1CC1CC1	1875383745	AIEGOXCMELYMAM-QMHKHESXSA-N	320.396	3.170	30	50	DGEA	
N#C[C@@H]1CC[C@@H](Sc2nnc(-c3ccccc3Cl)n2N)C1	278683655	YXNZUNUJFNHGDL-NXEZZACHSA-N	319.821	3.097	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2cc(C)c(C)c(C(=O)O)c2)N=N1	1616030305	AMWQKDMFCNZSAW-UHFFFAOYSA-N	313.357	3.296	30	50	DGEA	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccccn1	15108037	LWSZYFSVZXFOQQ-KRWDZBQOSA-N	304.353	3.287	30	50	DGEA	
N#Cc1ccnc(SC[C@H](O)COc2ccccc2Cl)c1	193651255	OVQYCYIZODYPIC-GFCCVEGCSA-N	320.801	3.139	30	50	DGEA	
N#Cc1cccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1	340235723	JHGJJBOKKDBVQZ-CRAIPNDOSA-N	314.335	3.144	30	50	DGEA	
COc1ccc(C(=O)C=Cc2ccc(OC)c(OC)c2)c(O)c1	1857777535	SKTAHPCCLORHHM-UHFFFAOYSA-N	314.337	3.314	30	50	DGEA	
N#Cc1cccc(OC2CN(Cc3cccc4cccnc34)C2)c1	2325857081	OIAZISGKWHGIST-UHFFFAOYSA-N	315.376	3.370	30	50	DGEA	
N#Cc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c(F)c1	546150	OYGLITCBYKNFEK-UHFFFAOYSA-N	308.268	3.056	30	50	DGEA	
COc1cc(/C=N/Nc2nc3ccccc3nc2C)ccc1O	4728572	NPAOMFQODNOCBJ-VCHYOVAHSA-N	308.341	3.098	30	50	DGEA	
Cc1csc([C@@H](C#N)C(=O)c2cccc(Cn3ccnc3)c2)n1	241171032	KDSSSXOYTCDUHS-HNNXBMFYSA-N	322.393	3.186	30	50	DGEA	
Cn1cncc1[C@@H]1C[C@H](/N=C(/O)c2cccc3[nH]ccc23)CCO1	328618953	FHIKBNCXRTZFGP-PXAZEXFGSA-N	324.384	3.126	30	50	DGEA	
C=CCn1cc(CN2CCc3[nH]c4c(C)cccc4c3C2)cn1	670460110	PIQGJLRVCXTPMI-UHFFFAOYSA-N	306.413	3.417	30	50	DGEA	
CC(C)(C)OC(=O)N1CC(/C=C/B2OC(C)(C)C(C)(C)O2)C1	685964059	SEJRZESQJFYDSM-CMDGGOBGSA-N	309.215	3.041	30	50	DGEA	
O=C(NCc1ccncc1)c1ccc(C#Cc2ccccc2)cc1	1017242	BUYPYDKTJQENJA-UHFFFAOYSA-N	312.372	3.411	30	50	DGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1	4513092	CZZGGBHZFZBMKC-UHFFFAOYSA-N	309.325	3.158	30	50	DGEA	
Cc1ccc(N/N=C2\CCS(=O)(=O)c3sccc32)cc1	5541380	CLMKLMVYNIEQEY-DTQAZKPQSA-N	306.412	3.050	30	50	DGEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC	19537820	FTJYCGBLYICOGL-UHFFFAOYSA-N	309.369	3.098	30	50	DGEA	
C=CCN(Cc1ccccc1C)Cc1ccccc1OCC(N)=O	55308766	MBZHENGBPUYVID-UHFFFAOYSA-N	324.424	3.047	30	50	DGEA	
CC(C)c1csc([C@@H](C#N)C(=O)c2cn(C(C)(C)C)nn2)n1	192242133	XVGZQTZTCHEDJB-JTQLQIEISA-N	317.418	3.103	30	50	DGEA	
N#CC#Cc1ccc(NC(=O)OC2[C@H]3CCC#CCC[C@H]23)cc1	257355104	LVFLVSUFJDGHRN-IRXDYDNUSA-N	304.349	3.302	30	50	DGEA	
CCn1ccnc1[C@H](NCc1ccc(C#N)cc1)C1CCOCC1	284717639	LFASJFRFEMOYDD-GOSISDBHSA-N	324.428	3.032	30	50	DGEA	
COc1ccc2c(c1)[C@H](C(=O)Nc1snc(C)c1C#N)CC2	298540628	CSPNOKHOLHPBRK-GFCCVEGCSA-N	313.382	3.000	30	50	DGEA	
C=CCSc1nnc([C@H]2CCCN(Cc3ccoc3)C2)n1C	19227988	SPQAVTXNNSDOQT-AWEZNQCLSA-N	318.446	3.066	30	50	DGEA	
Cc1cc([C@@H]2CN(C(=O)c3cccc(C#N)c3)CCO2)ccc1F	128417985	QEUJEZXWKBTJPE-SFHVURJKSA-N	324.355	3.220	30	50	DGEA	
N#Cc1cc(CN2CCCC[C@@H]2c2cc[nH]n2)c(F)cc1F	1775985031	SHSDWVPMVNGQRR-MRXNPFEDSA-N	302.328	3.287	30	50	DGEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1	132175	JYSYRDHODQBJIQ-UHFFFAOYSA-N	321.405	3.009	30	50	DGEA	
COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1	5682491	KLEABOBTCASKHV-UHFFFAOYSA-N	319.384	3.236	30	50	DGEA	
COC1=C(Cl)C(=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]12Cl	100660836	WHUCNLSNDQAHJS-HTQZYQBOSA-N	308.375	3.324	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118934186	HFFUDTLJYCHNAH-QMNUTNMBSA-N	316.441	3.016	30	50	DGEA	
C=CCC1(C(=O)NC2CCN(c3ccc(C)cn3)CC2)CCC1	188032432	PMTAIQYLQSMETF-UHFFFAOYSA-N	313.445	3.221	30	50	DGEA	
C=CC[C@H](CC)NC(=O)Nc1ccc(CC(=O)NC(C)C)cc1	253429639	FPSPMBQBAFTWNI-HNNXBMFYSA-N	317.433	3.230	30	50	DGEA	
CN(C)C(=O)C1(CNc2ccc(C#N)c(Cl)c2)CCCC1	301229894	AFGVVSSMIQFHPT-UHFFFAOYSA-N	305.809	3.272	30	50	DGEA	
C#CCCC1(CCC(=O)N2Cc3ccccc3OC[C@@H]2C)N=N1	952882892	YWTCHNFAACUBJO-AWEZNQCLSA-N	311.385	3.152	30	50	DGEA	
N#CCCc1c(-c2ccccc2)[nH]c2nc3ccccc3n2c1=O	100136995	CVZJVFQLZYCIQY-UHFFFAOYSA-N	314.348	3.299	30	50	DGEA	
Cc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1	15923819	KHKPJSCYXOJUCY-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
COc1ccccc1[C@@H]1C[C@H](C(F)F)n2ncc(C#N)c2N1	2785005	RDENDGCXKXFYSL-NWDGAFQWSA-N	304.300	3.126	30	50	DGEA	
CN(Cc1ccccc1)[C@H]1CCCN(c2cccc(C#N)n2)C1	72144003	WYDRHCGDCPPXAB-SFHVURJKSA-N	306.413	3.054	30	50	DGEA	
O=C1CCCC2=C1[C@@H](c1cccc3ccccc13)n1ncnc1N2	132917	WEMZOTRQIMNYBC-GOSISDBHSA-N	316.364	3.453	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccc(O)c(OCC)c2)SC1=S	1189439	HLRMGXFVWAMNQG-UKTHLTGXSA-N	321.423	3.178	30	50	DGEA	
C#CCN(CC=C)C(=O)c1cccc(NC(=O)C2CCCC2)c1	55281676	NOTGZSZPIWOGND-UHFFFAOYSA-N	310.397	3.077	30	50	DGEA	
C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(C#N)nc1	67688645	XGSVXCBHXORPED-LJQANCHMSA-N	322.412	3.194	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@H](O)C[C@@H]1c1cccc(F)c1	343234388	JSPSTPIIKKJVKE-CXAGYDPISA-N	300.308	3.149	30	50	DGEA	
N#Cc1cncc(N2CCC(Cc3cc(F)ccc3F)CC2)n1	420636432	MLUJCTIZCQPFAQ-UHFFFAOYSA-N	314.339	3.086	30	50	DGEA	
C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O	2015331	SMKRKQBMYOFFMU-OIISXLGYSA-N	300.398	3.449	30	50	DGEA	in-vitro
C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(CC)nc21	20604797	FMTIBPIMAWINBO-UHFFFAOYSA-N	315.320	3.221	30	50	DGEA	
CC1(C)OB(c2ccc(CNC3CCCCC3)cc2)OC1(C)C	169974926	QAJAUSMIWXSUEL-UHFFFAOYSA-N	315.266	3.408	30	50	DGEA	in-vitro
C[C@@H]1CN(C(=O)/C=C/c2ccccc2C#N)Cc2ccccc2O1	817048960	KQNHOGANUJFPHA-AUECHBEKSA-N	318.376	3.381	30	50	DGEA	
CC(C)C(=O)N1CCC[C@H](Nc2nc(C(C)C)ccc2C#N)C1	952870397	ZJUJEBVUXUHIPR-HNNXBMFYSA-N	314.433	3.136	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1CCCOc1ccc(C(N)=O)cc1	1616071705	ZKTDYTWAJBQOGL-RDJZCZTQSA-N	314.429	3.150	30	50	DGEA	
N#C[C@H]1CCCN(Cc2ccc(OCc3ccccn3)cc2)C1	97785544	RNSOVEFKNRZMJJ-QGZVFWFLSA-N	307.397	3.396	30	50	DGEA	
N#C[C@@H]1CCCN(C(=O)NCc2cc(Cl)ccc2Cl)C1	534589470	DHYUYQMOQRTXCV-JTQLQIEISA-N	312.200	3.439	30	50	DGEA	
OCC#Cc1csc(CN2CCCC[C@@H]2c2nccs2)c1	828644680	YZDXXNFEKRDOQL-OAHLLOKOSA-N	318.467	3.276	30	50	DGEA	
CCc1ccc(-c2cc(-c3c[nH]c(C)n3)c(C#N)c(N)n2)cc1	67908162	JIIDEOLURNCKCV-UHFFFAOYSA-N	303.369	3.463	30	50	DGEA	
C[C@H](Sc1cc(C#N)ccn1)C(=O)N[C@@H]1CCCC[C@H]1C	252170995	NXWZGRRCFRHZQN-MBNYWOFBSA-N	303.431	3.129	30	50	DGEA	
COc1ccccc1O[C@H]1CCCN(c2ccc(C#N)c(C)n2)C1	291979310	PQYMTOOMJCMNDQ-INIZCTEOSA-N	323.396	3.318	30	50	DGEA	
Cc1cccc(C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1	4159977	LKCMSAMGWZYCRC-QUYZQLMHSA-N	323.421	3.159	30	50	DGEA	
Cc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCCCC2)o1	28251155	MPLDIBRDJSHTCI-QGZVFWFLSA-N	310.401	3.494	30	50	DGEA	
CC/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1	39942837	NPBAAEHDGBGKAA-QZQOTICOSA-N	323.440	3.324	30	50	DGEA	
CCCN(CC#Cc1ccccc1)Cc1cc(C#CCO)cs1	63848948	XXELICFISCDYIY-UHFFFAOYSA-N	323.461	3.356	30	50	DGEA	
Cc1cccc(NC[C@@H]2CCN(Cc3cccc(C#N)c3)C2)n1	237748146	ISORVXAKJQYEBL-SFHVURJKSA-N	306.413	3.196	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(C)s3)C2)n1	328626330	LOIVVNFFBNJPHB-ZDUSSCGKSA-N	304.419	3.308	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)c2c[nH]nc2[C@H]2CCOC2)c(C)o1	328641473	XXUWOEGUEKQVEE-JQWIXIFHSA-N	303.362	3.189	30	50	DGEA	
N#Cc1ccnc(N2CCC3(CC2)OCCc2ccsc23)c1	342938111	JPGDPDGTPYSCPJ-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
COc1ccc(NC(C)(C)C(=O)NCc2ccc(C#N)cc2)cc1	1506420168	WVEWMWHFIJWDPU-UHFFFAOYSA-N	323.396	3.074	30	50	DGEA	
C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@H](NCC2(COC)CCOCC2)C1	1615553741	YWBBYGSCOYAYDJ-BSDSXHPESA-N	320.477	3.150	30	50	DGEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	12343306	HXWIDJSTRZCIBE-XNTDXEJSSA-N	300.274	3.339	30	50	DGEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3ccoc3)C2)n1C	19227986	SPQAVTXNNSDOQT-CQSZACIVSA-N	318.446	3.066	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N2CCCC[C@H]2CCO)c1	55270173	WYBJYMYDJQMZNT-INIZCTEOSA-N	303.402	3.019	30	50	DGEA	
CC1(C)OB(c2ccc(-c3ccc(C=O)cc3)cc2)OC1(C)C	169993799	AURICVYXHOKAHM-UHFFFAOYSA-N	308.186	3.465	30	50	DGEA	in-vitro
C=C(C)[C@H](NC(=O)N[C@@H]1CCCOCC1)c1ccc(F)c(F)c1	185459541	WSKPEWGGRYDVEG-CJNGLKHVSA-N	324.371	3.450	30	50	DGEA	
C=CC[C@H](C(=O)N1CC[C@@H](c2ncccn2)C1)c1ccccc1	1615604977	HSTOQTFQSBPBAY-SJORKVTESA-N	307.397	3.152	30	50	DGEA	
C=CCN(CC=C)C(=S)Nc1ccc2c(C)cc(=O)oc2c1	609495	CDLFOMGMEFZFOA-UHFFFAOYSA-N	314.410	3.472	30	50	DGEA	
C[C@@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1	614801	NNDHRPIHLTYWRU-CQSZACIVSA-N	303.365	3.390	30	50	DGEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(Cl)cc1	6668765	DZVGAXVRSZEUQZ-PSLIRLAXSA-N	314.776	3.200	30	50	DGEA	
CN(C(=O)c1ccc2nc(S)oc2c1)c1cccc(C#N)c1	118881421	UDHZGCCCTCXPGL-UHFFFAOYSA-N	309.350	3.265	30	50	DGEA	
C#Cc1ccc(-c2noc(CCc3nc(C(C)C)no3)n2)cc1	225745114	MHLGHIRQZRQTMZ-UHFFFAOYSA-N	308.341	3.010	30	50	DGEA	
N#Cc1cc2cccnc2nc1N[C@@H]1CCOC2(CCCC2)C1	596165504	LCOMIFLEUDIKJP-OAHLLOKOSA-N	308.385	3.405	30	50	DGEA	
Cn1cc(/C=C/C(=O)c2cnn3ccccc23)c(C(C)(C)C)n1	888099525	OOBLHDJWOYJHEX-CMDGGOBGSA-N	308.385	3.261	30	50	DGEA	
C=CC[C@H](C(=O)NCc1cnn2c1CCCC2)c1ccccc1	952995036	BBDDXKLAZUJZHN-KRWDZBQOSA-N	309.413	3.196	30	50	DGEA	
COc1ccccc1-c1cc(C(F)F)n2ncc(C#N)c2n1	2747882	OEBRHZSXRHWERT-UHFFFAOYSA-N	300.268	3.214	30	50	DGEA	
N#Cc1c2c(c(NCCCCO)n3c1nc1ccccc13)CCC2	3878117	JGESLGTXCRYUOP-UHFFFAOYSA-N	320.396	3.032	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1	4100760	CGIBCVBDFUTMPT-RMKNXTFCSA-N	314.337	3.314	30	50	DGEA	endogenous,in-man
C=CCSC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)S1	4845127	ZKJXGLPRPTXAGC-FLIBITNWSA-N	306.368	3.484	30	50	DGEA	
COc1ccccc1/C=C/C(=O)c1c2c(c(C)[nH]c1=O)CCCC2	8577614	MCVQZEIYWZQXKB-VAWYXSNFSA-N	323.392	3.467	30	50	DGEA	
N#C[C@@H](NC(=O)[C@H]1CCN(C2CCCCC2)C1)C1CCCCC1	177060666	MHAOGUJMSMPEPS-FUHWJXTLSA-N	317.477	3.230	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N/O)C2=O	257357516	OKXATFXGCKKLQI-PDXYAARQSA-N	317.429	3.319	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccncc2)cn1	328640182	XGSBQCDLCINCLW-UHOFOFEASA-N	314.389	3.093	30	50	DGEA	
CS(=O)(=O)c1ccccc1N[C@@H]1CCc2cc(C#N)ccc21	618693635	LFNXUIJXDZDBGJ-OAHLLOKOSA-N	312.394	3.061	30	50	DGEA	
Cc1ncc(C(=O)NC[C@@H]2CCCc3ccccc32)cc1C#N	1875294351	FVZLDMSDHZDDFN-HNNXBMFYSA-N	305.381	3.112	30	50	DGEA	
Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1	4595751	MQOAVYBHCVMRBC-YBFXNURJSA-N	320.352	3.309	30	50	DGEA	
CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1	4870882	RPGCSVVYEJMBDA-CQSZACIVSA-N	307.777	3.425	30	50	DGEA	
C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Oc1ccccc1F	4984774	WYXXJUDHPBIOBG-STQMWFEESA-N	304.317	3.043	30	50	DGEA	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(C(=O)O)c1	5127257	NNVAOVDCHOUXNN-GXDHUFHOSA-N	324.361	3.276	30	50	DGEA	
NC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1	8552729	XSAOARPCWOEQSC-GIJQJNRQSA-N	319.817	3.086	30	50	DGEA	
COC(=O)c1ccc2c(c1)c(C=O)cn2Cc1cccc(C#N)c1	15442628	BDTZUDCWVBUYMI-UHFFFAOYSA-N	318.332	3.160	30	50	DGEA	
C#CCN(C)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)noc1C	191128074	ZISGSKHHJDUHCI-UHFFFAOYSA-N	322.286	3.374	30	50	DGEA	
COc1ccc(-c2nnc(S[C@H](C)CCC#N)[nH]2)c(OC)c1	241897311	TXOSSXICGCUHNK-SNVBAGLBSA-N	318.402	3.273	30	50	DGEA	
CCOC(=O)CC1(CC#N)CCN(Cc2ccccc2)CC1	261507906	NOZIDVMSOXLUKJ-UHFFFAOYSA-N	300.402	3.136	30	50	DGEA	
Cc1cc(/C(O)=N/C2(c3ccc(F)cc3F)CCC2)cnn1	329873222	DRILBXISJMJTGQ-UHFFFAOYSA-N	303.312	3.447	30	50	DGEA	
C=C(C)CNC(=S)Nc1sc(CC)cc1C(=O)OCC	324500	XAVRSNFFLMLPKZ-UHFFFAOYSA-N	312.460	3.350	30	50	DGEA	
C=CCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1	2835604	DMLYTOFYKZPWJT-UHFFFAOYSA-N	304.733	3.101	30	50	DGEA	
CCCCCCCNc1nc(OC)nc(N2CCCCC2)n1	2981413	IBZOMHPKUSYSEK-UHFFFAOYSA-N	307.442	3.253	30	50	DGEA	
C=CCC(=O)NC[C@@H]1Cc2cc(-c3ccc(C)cn3)ccc2O1	11790344	XFUXPQCDFAJEJB-INIZCTEOSA-N	308.381	3.053	30	50	DGEA	
O=C1c2ccccc2N[C@H](c2c[nH]nc2-c2ccccc2)N1O	13139452	RQFGMMDOEYXKTC-INIZCTEOSA-N	306.325	3.032	30	50	DGEA	
COc1ccccc1N1CCN(/N=C(\C)c2ccccc2)CC1	17729848	JOEIINGXJAKFEF-CAPFRKAQSA-N	309.413	3.241	30	50	DGEA	
COc1cc(F)c([C@@H](C)Nc2ccc(C#N)nc2)cc1OC	267428915	WBNXFUANSIYUQS-SNVBAGLBSA-N	301.321	3.283	30	50	DGEA	
CCc1cccnc1N=C(O)c1ncccc1Br	328595262	PKNTWUWONVYJPB-UHFFFAOYSA-N	306.163	3.438	30	50	DGEA	
C#CCNC(=O)C1CCN([C@H](C)c2cccc3ccccc23)CC1	491153579	AYDRUWIMZHKUGJ-MRXNPFEDSA-N	320.436	3.362	30	50	DGEA	
Cc1ccc(C(=O)/C=C2\CC(=O)N(c3ccc(F)cc3)C2=O)cc1	618257352	WGCVQYCLXZLQQR-GXDHUFHOSA-N	323.323	3.207	30	50	DGEA	
N#Cc1cnn2c(O)cc(CS[C@H]3CCc4ccccc43)nc12	2325726875	RPLZPBYIRBUWNU-HNNXBMFYSA-N	322.393	3.227	30	50	DGEA	
Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccn1	526907	UFRGDOSTYVPIFD-UHFFFAOYSA-N	307.382	3.041	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)N[C@H](C)c1ccccc1	4867852	OLBIJPKMCYPKKK-CQSZACIVSA-N	324.380	3.213	30	50	DGEA	
O/C(CN1CCc2ccccc2C1)=N\c1nnc(C2CC2)s1	19852629	KGYFMVHVQVAXRL-UHFFFAOYSA-N	314.414	3.062	30	50	DGEA	
COc1ccc([C@@H](C#Cc2ccccc2)N2CCOCC2)cc1	20841679	WZPQVBLPNJNKIF-HXUWFJFHSA-N	307.393	3.120	30	50	DGEA	
CN(CCc1ccc(C#N)cc1)c1cc(N2CCCCC2)ncn1	1875267574	QCSJSBUGRVOUHT-UHFFFAOYSA-N	321.428	3.017	30	50	DGEA	
O=C1CCCC2=C1[C@@H](c1ccncc1)n1c(nc3ccccc31)N2	1275925	XIJQQDHEMLDADR-GOSISDBHSA-N	316.364	3.453	30	50	DGEA	
CCOC(=O)C1=C(C)N/C(=C/c2cccc3ccccc23)C1=O	4679355	XOLHQQFDKICHEB-LFIBNONCSA-N	307.349	3.190	30	50	DGEA	
C=C(C)CN(CC)C(=O)CCc1nnc(C2CCCCC2)o1	11843843	KOQGIVYPULTUGN-UHFFFAOYSA-N	305.422	3.475	30	50	DGEA	
C[C@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1=CCCCC1	67966925	DJFIIYONWHXCGX-HNNXBMFYSA-N	311.425	3.428	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1ccccc1C	328615825	BBGVYVSWSHRIMC-NVXWUHKLSA-N	313.401	3.446	30	50	DGEA	
N#Cc1ccc(CN2CC[C@]3(CC(=O)c4ccccc4O3)C2)cc1	411994586	ZROJKJCDVIGTRV-FQEVSTJZSA-N	318.376	3.168	30	50	DGEA	
C=C1C[C@@H]2CCC[C@H](C1)N2C(=O)c1ccc(Nn2ccnc2)cc1	1875308359	BQVZPCRVEMSTOL-HDICACEKSA-N	322.412	3.472	30	50	DGEA	
N#CC1(C(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)CCC1	134778402	BNQXQDCJGIYMIY-CQSZACIVSA-N	322.767	3.073	30	50	DGEA	
N#Cc1c(F)cccc1OC[C@H]1CCN(C(=O)c2ccccc2)C1	282207419	MLYFSYJXQMCNFI-AWEZNQCLSA-N	324.355	3.238	30	50	DGEA	
N#CC1(NC(=O)c2ccnc(-c3ccccc3)c2N)CCCCC1	253417658	DEOKSANPFNQSKB-UHFFFAOYSA-N	320.396	3.287	30	50	DGEA	
BrC1(Br)[C@]23CCC[C@]12C[C@H]1O[C@H]1C3	216431004	PQOSPYSWBLXSDP-SPJNRGJMSA-N	308.013	3.204	30	50	DGEA	
Clc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1	450731	GOQHIFKAVZWOII-AWQFTUOYSA-N	312.760	3.393	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2ccc(OCC)cc2O)SC1=S	16667275	BPIKIUJBIZKSMH-JYRVWZFOSA-N	321.423	3.178	30	50	DGEA	
Cc1c(Cl)cnc(N2CC[C@@H](C(C)(C)C)[C@H](O)C2)c1C#N	408193768	DVTHPCNMNZLIOB-TZMCWYRMSA-N	307.825	3.148	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N2CCOC[C@H]2CCC)cc1	55368559	BOAZMPDSHJVBAA-MRXNPFEDSA-N	303.402	3.283	30	50	DGEA	
N#Cc1ccc(N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cc1	253394801	LNJBCNIZQSNVOI-PBHICJAKSA-N	300.308	3.149	30	50	DGEA	
CC(C)c1ccccc1NC(=O)CN1CCC2(CC(C#N)C2)C1	1875312745	SNHYTANVCYHMMG-UHFFFAOYSA-N	311.429	3.374	30	50	DGEA	
Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1	177302	UYVHMKYZWQPRQA-RQZCQDPDSA-N	315.174	3.263	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C(/c2cccs2)C2CC2)cc1	5683457	BSALWYIOYSCABJ-FOCLMDBBSA-N	320.439	3.149	30	50	DGEA	
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	1542002	KKGQTZUTZRNORY-UHFFFAOYSA-N	307.478	3.204	30	50	DGEA	biogenic,fda
Cc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CCCC2	16602358	XXIUITBOTJPIMT-UHFFFAOYSA-N	301.371	3.356	30	50	DGEA	
CC1(C)OB(c2cccc([C@@H](O)c3ccccc3)c2)OC1(C)C	169974891	SPSDOGOXXYFZLF-KRWDZBQOSA-N	310.202	3.068	30	50	DGEA	
OC(=Nc1cnc2c(c1)CCCC2)N[C@@H]1COc2ccccc21	329473055	SMVBUFNNLPAWQU-MRXNPFEDSA-N	309.369	3.229	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1scc2c1OCCO2	1615697270	KEQCUXZRSFYLLT-RYUDHWBXSA-N	305.399	3.255	30	50	DGEA	
Cc1nc2n(n1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	528440	BUHILMBBYCSUBJ-MRXNPFEDSA-N	308.385	3.245	30	50	DGEA	
C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O	5497317	SMKRKQBMYOFFMU-DJIMGWMZSA-N	300.398	3.449	30	50	DGEA	in-vitro
C=CCN(CC#Cc1ccccc1)Cc1c(C)nn(C)c1Cl	55358443	WKDVDAXFOYJMQL-UHFFFAOYSA-N	313.832	3.422	30	50	DGEA	
C=C1[C@H]2[C@H]3[C@@]2(C)CC[C@H]1[C@]3(O)C[S@](=O)(=NC)c1ccccc1	101141817	HCRNNPPBBCXKQR-KHLLSWPKSA-N	317.454	3.107	30	50	DGEA	
CC(C)c1ccc(C#N)c(NCc2ccc3nc(O)[nH]c3c2)n1	952867550	OUZVJVHOTOWXPI-UHFFFAOYSA-N	307.357	3.271	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC3(CCC3)[C@H]2c2ccncc2)N=N1	952880795	IIYFODQVDUAGLM-QGZVFWFLSA-N	322.412	3.491	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCC[C@H]2Cc2ccccn2)N=N1	2325886075	KGUNDGNCQZJDKS-DOTOQJQBSA-N	324.428	3.265	30	50	DGEA	
Cc1ccc(NC(=O)Cc2nc3ccccc3n2CCC#N)cc1	23549957	ZNFAPPGQMBWAIE-UHFFFAOYSA-N	318.380	3.440	30	50	DGEA	
N#Cc1cnc(N2CCCCC[C@@H]2C[C@H](O)c2ccccc2)cn1	126599254	BLLWCKMLZAMGMM-MSOLQXFVSA-N	322.412	3.221	30	50	DGEA	
CC(C)(C)c1cnc(N/C(O)=N/C[C@@H]2CCCC[C@H]2O)s1	331227703	BRYXEQWHAUNLKN-WDEREUQCSA-N	311.451	3.318	30	50	DGEA	
N#Cc1c(-c2ccc3nsnc3c2)cc(-c2cc[nH]c2)nc1N	71752446	JHSIJUYPETWRRD-UHFFFAOYSA-N	318.365	3.202	30	50	DGEA	
C=CCOc1ccccc1C(=O)N1CCCC2(CCOCC2)C1	266121144	FBQOGVXSJLDQDI-UHFFFAOYSA-N	315.413	3.284	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2ccccc2N2CCCC2)N=N1	952883013	SYJOAJOGKYXBGX-UHFFFAOYSA-N	324.428	3.259	30	50	DGEA	
N/C(=N\OC(=O)CCc1ccccc1)c1ccc(Cl)cc1	5101483	GSJUTPQHHQKMJT-UHFFFAOYSA-N	302.761	3.136	30	50	DGEA	
CC(C)c1nn(C)cc1N/C(O)=N/C1CCN(C(C)(C)C)CC1	331226854	FQEASBCYSODATN-UHFFFAOYSA-N	321.469	3.132	30	50	DGEA	
C=CCn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O	98524	DRYZYVUNRLYIGR-UHFFFAOYSA-N	313.338	3.219	30	50	DGEA	
N#Cc1ccc(-n2nc([C@H]3CCOC3)nc2CC2=CCCC2)cc1	97088593	ODXKGYPWURYBPY-INIZCTEOSA-N	320.396	3.296	30	50	DGEA	
CC(C)=C1Oc2c(ccc3c2[C@H](c2ccncc2)CC(=O)O3)C1=O	217860999	GADIJRDZARNNBO-ZDUSSCGKSA-N	321.332	3.392	30	50	DGEA	biogenic
CC(C)(C/N=C(/O)C1CCS(=O)(=O)CC1)C1=CCCCC1	330024199	JPHRMMQANPIPGH-UHFFFAOYSA-N	313.463	3.294	30	50	DGEA	
N#C[C@H]1CCCC[C@@H]1NC(=O)C1(c2ccc(F)cc2)CCC1	598079234	VUJFQIUGMLPGPI-CJNGLKHVSA-N	300.377	3.446	30	50	DGEA	
CN(C)c1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1	5422985	XNSVKXZUVDXPAA-WOJGMQOQSA-N	316.405	3.212	30	50	DGEA	
C=CCn1c(SCC(=O)O)nnc1-c1cc2ccccc2o1	9031038	SZSBKWSOXCRUDS-UHFFFAOYSA-N	315.354	3.054	30	50	DGEA	
Cc1ccc(C#N)c(N2CC=C(c3ccc(C#N)cc3)CC2)n1	253416845	BVTPHAURFGOWJN-UHFFFAOYSA-N	300.365	3.427	30	50	DGEA	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@H]1CCC2=O	254685686	LIMBPOMDHZQBJH-JNVNGYFESA-N	302.414	3.299	30	50	DGEA	
CC1(C)OB(c2c(F)cccc2OC(F)(F)F)OC1(C)C	307169852	ZENZHWWXEZESBF-UHFFFAOYSA-N	306.064	3.024	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/c2ccc(C)cc2)CC1	136628	ZXVVWQCGNSSCTC-HMMYKYKNSA-N	309.413	3.160	30	50	DGEA	
Cc1ccc(S[C@H](C)C(=O)O/N=C(\N)c2ccccc2)cc1	4832758	DXJSDNIWDJIYTN-CYBMUJFWSA-N	314.410	3.339	30	50	DGEA	
COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC	20164044	ZPGKVDVCGXSDFV-BOPFTXTBSA-N	315.398	3.024	30	50	DGEA	
CC(C)(O)C#Cc1ccc(-c2nccn2Cc2ccccn2)s1	67886386	LXCWFRCDAZSWOV-UHFFFAOYSA-N	323.421	3.177	30	50	DGEA	
C=C(C)CNC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1	156616119	SBUPFQAZKDSSRQ-UHFFFAOYSA-N	301.390	3.057	30	50	DGEA	
C=C(C)C(C)(C)C(=O)N[C@@H]1CCOC[C@H]1Oc1cccc(F)c1	223007280	IBHUZKXOMYJIFI-HZPDHXFCSA-N	321.392	3.081	30	50	DGEA	
N#CCC1(OC(=O)c2cccc(OCC(F)(F)F)n2)CCC1	225857995	JONVUPBJPLBMNM-UHFFFAOYSA-N	314.263	3.016	30	50	DGEA	
Cn1ccnc1[C@H](Nc1cccc(F)c1C#N)C1CCOCC1	284594769	PITIWTSYJPXHOZ-MRXNPFEDSA-N	314.364	3.011	30	50	DGEA	
C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1CCC[C@H](C(=O)O)C1	630293199	MESYRRXRKHACLO-IRXDYDNUSA-N	315.413	3.482	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CC[C@H](C)[C@@H](n2ccnc2)C1	328588677	VEIQGNHPUYCMJI-WFASDCNBSA-N	318.446	3.250	30	50	DGEA	
N#Cc1cccc(NC(=O)N2CC[C@]3(C2)OCc2ccccc23)c1	185929881	KYPBGLOZXJEJSA-LJQANCHMSA-N	319.364	3.222	30	50	DGEA	
C=CCN(CC=C)C(=O)CN[C@H]1CCC[C@H]1Cc1ccccc1	170607291	BUODLXGUSCLTDA-OALUTQOASA-N	312.457	3.188	30	50	DGEA	
C(=N/n1cnnc1)\c1cn(Cc2ccccc2)c2ccccc12	432096	BLLNHWPEWLAAOP-UFFVCSGVSA-N	301.353	3.163	30	50	DGEA	
N#CCc1ccc(NS(=O)(=O)c2ccc3ncccc3c2)cc1	353680114	RRIMCVZPCJWJBQ-UHFFFAOYSA-N	323.377	3.102	30	50	DGEA	
CC(C)c1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N	536152	YKIRKGNHNGOYHU-UHFFFAOYSA-N	320.396	3.319	30	50	DGEA	
OCC#Cc1csc(CN2CCC[C@H](c3ccccc3)C2)c1	828644547	CEPIIACWAPFSFQ-SFHVURJKSA-N	311.450	3.472	30	50	DGEA	
Cc1nsc(NC(=O)C[C@@H](C)c2c(C)noc2C)c1C#N	281182544	NYJJXFPHLXOZAU-SSDOTTSWSA-N	304.375	3.060	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	18099374	GYNZLFANCLWAPV-OKILXGFUSA-N	316.401	3.125	30	50	DGEA	
CS(=O)(=O)c1cc(N=C(O)CCCn2cccc2)ccc1F	328596820	AJPNJAVDTAXHTK-UHFFFAOYSA-N	324.377	3.099	30	50	DGEA	
C/C(=N/N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1	230028	WOEFJMWTXLNPPN-CYVLTUHYSA-N	324.384	3.141	30	50	DGEA	
C=CCSC1=N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)S1	4845481	DPZUMZGOVUBZSA-NTMALXAHSA-N	306.368	3.484	30	50	DGEA	
C=CCn1c(CN2CC(c3cccnc3)C2)nc2ccccc21	72128088	WZXLQCXXPPZXOO-UHFFFAOYSA-N	304.397	3.217	30	50	DGEA	
CN(C)c1cccc(CN2CCC[C@@](C#N)(c3ccccn3)C2)c1	852328477	GBJGFIFTIVPHJC-FQEVSTJZSA-N	320.440	3.205	30	50	DGEA	
Cc1cc(C)n(C[C@@H](C)N2CCC(C#N)(c3ccccc3)CC2)n1	1506409797	TVLPAZJOYNABLX-GOSISDBHSA-N	322.456	3.446	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1ccccc1	4867850	OLBIJPKMCYPKKK-AWEZNQCLSA-N	324.380	3.213	30	50	DGEA	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1	5545458	LXTKFUSDWSCUJN-SFQUDFHCSA-N	322.817	3.351	30	50	DGEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1OC	19536653	MATIVTKMHYNBRE-UHFFFAOYSA-N	323.396	3.489	30	50	DGEA	
CCOC(=O)c1c(Br)cc(C(F)F)cc1C#N	263623472	HSMHIWXPHXWCJP-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
CC[C@H](C)n1ncc(N=C(O)Nc2cc([C@H]3C[C@H]3C)[nH]n2)c1C	330241403	FRBHXGCRPLWZGR-SCVCMEIPSA-N	316.409	3.667	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@H](O)C[C@@H]1c1cccc(F)c1	343240031	VMGMCKHWYHXKBK-NVXWUHKLSA-N	300.308	3.149	30	50	DGEA	
N#Cc1ccc(N2CCC([C@@H](C#N)c3ccccc3)CC2)nc1N	2325775524	BSWOVNSQNWTNME-KRWDZBQOSA-N	317.396	3.059	30	50	DGEA	
C=C(C)CN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2ccccc21	4842476	SRYIZTBJVAQXOZ-HXUWFJFHSA-N	318.376	3.327	30	50	DGEA	
CCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@H](C)CC#N)cc1	157067993	ALSNKJFBVULETF-GFCCVEGCSA-N	316.405	3.029	30	50	DGEA	
C=C(C)[C@H](NC(=O)N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(F)c(F)c1	248562483	OBILFSXQMBRRBT-CAPXZKIUSA-N	322.355	3.201	30	50	DGEA	
C=CCOc1ccccc1C(=O)NC1(CC(=O)O)CCCCC1	322047240	WRMUHYXMQISHJW-UHFFFAOYSA-N	317.385	3.159	30	50	DGEA	
Cc1ncc(/C(O)=N/C[C@@H]2CCCc3sc(C)nc32)c(C)n1	328623115	IWMNRMFTFIWABT-LBPRGKRZSA-N	316.430	3.283	30	50	DGEA	
N#CC1(c2ccc(-c3cnn4c3CCCC4)cc2)CCOCC1	1875291898	PFPISELJNWROJI-UHFFFAOYSA-N	307.397	3.458	30	50	DGEA	
CC(=O)N1CC(=O)C2=Cc3ccccc3[C@H](c3ccccc3)[C@@H]2C1	4532331	HFFFAUCINSYPLU-CTNGQTDRSA-N	317.388	3.263	30	50	DGEA	
CCOC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1	4856333	ZSQBMKCTLXXQJR-UHFFFAOYSA-N	312.300	3.126	30	50	DGEA	
N#Cc1nccnc1N1CCc2c(ccc(Cl)c2Cl)C1	338723462	KOQCWQSTIZENGQ-UHFFFAOYSA-N	305.168	3.218	30	50	DGEA	
CC1(C)OB(c2ccc(C(=O)Nc3ccccc3)cc2)OC1(C)C	169746079	TWLVUSQQVDJZPI-UHFFFAOYSA-N	323.201	3.238	30	50	DGEA	in-vitro
CC(C)[C@H]1CCCN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1	170627035	OBLRNUNVODUUJA-IRXDYDNUSA-N	319.493	3.476	30	50	DGEA	
N#CCCn1cc(C(=O)Nc2nccs2)c(-c2ccccc2)n1	4510912	SFTNAVWLCWRREF-UHFFFAOYSA-N	323.381	3.173	30	50	DGEA	
BrC1(Br)[C@]23CCC[C@]12C[C@@H]1O[C@@H]1C3	45071142	PQOSPYSWBLXSDP-OJOKCITNSA-N	308.013	3.204	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)NCC[C@H]2CCCN2C)cc1	96139538	FKHONSNUCQGMGU-MRXNPFEDSA-N	317.433	3.247	30	50	DGEA	
CCCCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F	170007556	IEZRRIVCCFGOSB-UHFFFAOYSA-N	307.218	3.015	30	50	DGEA	
C/C(=C\c1cnc(C(C)(C)C)s1)c1nc(C)c(C#N)c(=O)[nH]1	193614453	APCZBXPKIKZDGZ-RMKNXTFCSA-N	314.414	3.265	30	50	DGEA	
C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCCC1	203628627	ZZMDUEFUAMWCKX-AWEZNQCLSA-N	301.239	3.143	30	50	DGEA	
N#Cc1ccc(NCC(=O)N2CC3(CCC3)c3ccccc32)cc1	616494117	GUHNBORGKZWKIT-UHFFFAOYSA-N	317.392	3.439	30	50	DGEA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O	4114281	NYLSQMMWVJMFFO-PKNOFNQNSA-N	300.398	3.122	30	50	DGEA	
COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3C)nc2)cc1	6319283	NJFOUQPNCQKBRX-UHFFFAOYSA-N	319.384	3.236	30	50	DGEA	
COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1	8682340	VUMBQUGGROMPEA-ZHACJKMWSA-N	310.353	3.462	30	50	DGEA	
COc1cc2c(cc1-c1cc(C(C)C)nc(N)c1C#N)OCO2	67805775	VUWUBOOIKZMNTR-UHFFFAOYSA-N	311.341	3.063	30	50	DGEA	
C[C@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)O	119316	ZSVQOUARVRASOF-NSHDSACASA-N	322.316	3.001	30	50	DGEA	
C=CCN1CCN(C(=O)c2cc3c(s2)CC[C@H](CC)C3)CC1	20581402	DCAZMIOQKYPICU-AWEZNQCLSA-N	318.486	3.207	30	50	DGEA	
COc1ccc(-n2ccnc2-c2cccc(C#N)c2)cc1OC	67714008	PVPNGWHPEGYXTM-UHFFFAOYSA-N	305.337	3.428	30	50	DGEA	
N#Cc1cc(CN(C[C@H]2CCCO2)[C@H]2CCSC2)ccc1F	245919570	SJKIBMATILFUHT-JKSUJKDBSA-N	320.433	3.184	30	50	DGEA	
CCOC(=O)[C@@H](CC)/C(O)=N/C1(c2cccc(C#N)c2)CC1	328597102	DMRRGAAZBKQQDG-AWEZNQCLSA-N	300.358	3.093	30	50	DGEA	
N#Cc1nc(N2CCC[C@@H](c3ccncc3)C2)sc1Cl	596253939	HTWZJLFWTPKGSG-LLVKDONJSA-N	304.806	3.447	30	50	DGEA	
C=CCN1C[C@H](C)N(C(=O)Nc2c(C)cccc2OC)C[C@@H]1C	1565529561	CTCMLDKWKOCEDP-GJZGRUSLSA-N	317.433	3.116	30	50	DGEA	
CC(C)C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCCC#N	1615588376	FEBJYLMPHBAYQV-HUUCEWRRSA-N	309.454	3.161	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccccc2NCCOC)N=N1	2325892396	LXBAZSHVIMTBHY-UHFFFAOYSA-N	314.389	3.039	30	50	DGEA	
N#Cc1cc2c(nc1SC[C@@H]1COc3ccccc3O1)CCC2	266926	PALUSSZHUFEEMV-AWEZNQCLSA-N	324.405	3.374	30	50	DGEA	
CCc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)cc1	1430740	NFCBAWPAJAHNGF-HNNXBMFYSA-N	312.413	3.049	30	50	DGEA	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C[C@H](C)C#N	170132077	VWIGUHSNLZKSQC-LLVKDONJSA-N	313.323	3.125	30	50	DGEA	
CC[C@@H](NC(=O)c1ccc(C#N)c(O)c1)c1nc2ccccc2[nH]1	225497100	SATKBLAGRBFLQN-CYBMUJFWSA-N	320.352	3.021	30	50	DGEA	
CCCCO[C@H]1C[C@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C	253405528	NRTBKZTZIRZBFJ-HOTGVXAUSA-N	315.417	3.009	30	50	DGEA	
CCCN(CC#C[C@](O)(c1ccccc1)c1cccnc1)CCC	2270262	KZOADQRVVFSXQY-NRFANRHFSA-N	322.452	3.443	30	50	DGEA	
N#CCc1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1	4625719	DDQDFELCKKYCKK-UHFFFAOYSA-N	303.281	3.148	30	50	DGEA	
O=C(Cc1ccccc1)NCC(F)(F)C(F)(F)C(F)(F)F	4851397	SUUWQELDXRUXSD-UHFFFAOYSA-N	317.204	3.178	30	50	DGEA	
COC(=O)c1ccccc1C/N=C(/O)Cc1ccccc1F	328589907	NWVCENAOZMTNCW-UHFFFAOYSA-N	301.317	3.312	30	50	DGEA	
Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C	2854272	AYRUVEWBEHBRPO-UHFFFAOYSA-N	305.195	3.236	30	50	DGEA	
CCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	8036003	LZOSYCMHQXPBFU-OAHLLOKOSA-O	316.462	3.220	30	50	DGEA	endogenous,in-man
C=CCn1cc(CN[C@@H](C)c2c(C)nn(CC)c2C)c(C)n1	55198629	LFJNSOOIMXCRDD-ZDUSSCGKSA-N	301.438	3.062	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@H](C2)C3(C)C)cc1	43763118	ILSFBLISUMKQJO-XNINAAHTSA-N	306.431	3.085	30	50	DGEA	
C/C(=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12)c1ccccn1	16671893	UQOSBPRTQFFUOA-NHDPSOOVSA-N	317.356	3.046	30	50	DGEA	in-vitro
C[C@@H](C(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1)c1nccs1	2325804809	RUEQNZKFJAVTGT-YUELXQCFSA-N	311.410	3.012	30	50	DGEA	
Cc1ccc([C@H]2CN(c3nc(C)ccc3C#N)CCO2)c(C)c1	161587255	HBNKBQXMIBQZLA-GOSISDBHSA-N	307.397	3.456	30	50	DGEA	
CC(C)(C)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F	169936499	QSTPYABMTQPCDR-UHFFFAOYSA-N	307.218	3.013	30	50	DGEA	in-vitro
C[C@@H]1[C@@H](N[C@@H]2CCN(c3sccc3C#N)C2=O)CCC[C@H]1C	246628641	ZGFOGIHPARNPOB-PAPYEOQZSA-N	317.458	3.139	30	50	DGEA	
CC(C)/N=C(/O)CCN1CCC[C@@H]1c1nc2c([nH]1)CCCC2	328625596	DHSRNDZCKBAOLW-OAHLLOKOSA-N	304.438	3.180	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3sccc3C)C2)n1	328645536	ZTQRVJAIAYVBQX-CYBMUJFWSA-N	304.419	3.308	30	50	DGEA	
C#CC1(NC(=O)[C@H]2CN(Cc3ccccc3)C(C)(C)C2)CCCC1	2325827800	QQWGCGJULCWQOU-GOSISDBHSA-N	324.468	3.349	30	50	DGEA	
C=CCc1cc(OC)ccc1OCCOCCNC(C)(C)C	3460999	DDUYCMOASFRQGL-UHFFFAOYSA-N	307.434	3.207	30	50	DGEA	
Cc1ccc(OCCc2cnc3c(C#N)cnn3c2)c(Cl)c1	91585784	TTWCPBSFLGTNCO-UHFFFAOYSA-N	312.760	3.184	30	50	DGEA	
C[C@@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)N(C)C1(C#N)CCCCC1	170632202	YDFUSFAXXTWTHM-ZACQAIPSSA-N	317.477	3.324	30	50	DGEA	
C=CCc1cc(C(=O)N(C)[C@@H](C)c2ccncn2)ccc1OC	222283711	UKBLZBVAKVYJQY-ZDUSSCGKSA-N	311.385	3.047	30	50	DGEA	
C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H]1CCCc2cccnc21	225506843	WOQPZDZPUPISMH-LJQANCHMSA-N	318.420	3.472	30	50	DGEA	
Cc1nsc(NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2CC3)c1C#N	333852143	NUBZVOFBQWKZHY-SRVKXCTJSA-N	302.403	3.047	30	50	DGEA	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c1	340235726	JHGJJBOKKDBVQZ-QAPCUYQASA-N	314.335	3.144	30	50	DGEA	
CC(C)(C)OC(=O)CCCN1CCC[C@]2(CCCCO2)[C@@H]1C#N	366100197	WMGYFSZQGJYMQU-MAUKXSAKSA-N	322.449	3.036	30	50	DGEA	
C=CCC1(CC=C)CCCCN1CC[C@@H]1CCS(=O)(=O)C1	1704330011	SSBCHPWCIHDYFZ-MRXNPFEDSA-N	311.491	3.188	30	50	DGEA	
C=CCN1CC[C@@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1	55099103	DFSHWFWZSPTAQY-CCLIWJKGSA-N	316.489	3.217	30	50	DGEA	
C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc3c(c2)OCCCO3)C1	172310024	KYKPTFGZUADSRE-FZKQIMNGSA-N	314.385	3.050	30	50	DGEA	
CCn1cc(-c2cc(-c3ccc(OC)cc3)nc(N)c2C#N)cn1	67641560	PASNCXLXOOHDLG-UHFFFAOYSA-N	319.368	3.094	30	50	DGEA	
CCc1ccc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)o1	71764217	WMLYWWUSBIPUQH-UHFFFAOYSA-N	307.357	3.067	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCc3c(OC)cccc32)N=N1	952880158	DBDMDTCORPYYDK-OAHLLOKOSA-N	311.385	3.154	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)CCc2ccco2)[C@@H]1c1cccnc1	328634253	TXCVZEBZEFVXTN-YJBOKZPZSA-N	313.401	3.257	30	50	DGEA	
CCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N	4115341	YFHVDYNBDHVPKX-UHFFFAOYSA-N	308.385	3.106	30	50	DGEA	
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(C)c1	4840678	RHHSGTZRMRPJKP-UHFFFAOYSA-N	310.353	3.283	30	50	DGEA	
COc1ccccc1NC1=C[C@@H](Nc2ccccc2OC)CC1=O	5353092	KVBZTMZOLCJHHO-CYBMUJFWSA-N	324.380	3.453	30	50	DGEA	
C=CCNC(=O)CCN1Cc2ccccc2O[C@H](CCCC)C1	14889154	GRGPARSGEAZDLL-QGZVFWFLSA-N	316.445	3.132	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/C=C/c3ccco3)CC2)cc1	24269897	KAIZNBGVGBCMFQ-SETFCPTBSA-N	309.413	3.405	30	50	DGEA	
CC1(C)[C@H]2CC[C@](O)(C#C[C@@]3(O)CC[C@H]4C[C@H]3C4(C)C)[C@H]1C2	257356125	FZJMTXHIAUXVFV-IGVQRDAMSA-N	302.458	3.364	30	50	DGEA	
C[C@@H](Oc1ccccc1-c1ccc(C(C)(C)C#N)cc1)C(N)=O	534656899	UPAWMMGJMYSTKD-CYBMUJFWSA-N	308.381	3.407	30	50	DGEA	
COCOc1c(Br)cc(Br)cc1C#N	575438521	KDWUSRFMNVXAHS-UHFFFAOYSA-N	320.968	3.066	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCCCN1C	820530606	APSZCCSMPSILHG-INIZCTEOSA-N	302.418	3.454	30	50	DGEA	
CC(C)(C)c1ccc2oc(N3CCn4nc(C#N)cc4C3)nc2c1	1857678440	YGUCMRBVEFMREL-UHFFFAOYSA-N	321.384	3.214	30	50	DGEA	
CC(F)(F)c1cccc(NC[C@H](O)c2cccc(C#N)c2)n1	2325780446	GZORDHXVNRPZIW-ZDUSSCGKSA-N	303.312	3.210	30	50	DGEA	
O=C1Nc2ccccc2/C1=N\Nc1nnc(Cl)c2ccccc12	4812336	RLSJPURCBRTRDT-UHFFFAOYSA-N	323.743	3.052	30	50	DGEA	
Cc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	4976074	PQBRXQUGVASQBU-OQLLNIDSSA-N	300.274	3.257	30	50	DGEA	
N#Cc1ccc(N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)cc1	253394815	LNJBCNIZQSNVOI-YOEHRIQHSA-N	300.308	3.149	30	50	DGEA	
COc1cccc(CN2CCC[C@]3(CCCCO3)[C@H]2C#N)c1F	253397284	IRDXWPODGWZPOD-SJLPKXTDSA-N	318.392	3.262	30	50	DGEA	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC	6411653	ZPGKVDVCGXSDFV-GZTJUZNOSA-N	315.398	3.024	30	50	DGEA	
CC(C)(C)c1ccc(C(=O)Nc2ccc(/C(N)=N\O)cc2)cc1	12401069	JFHCLZQABPCVGB-UHFFFAOYSA-N	311.385	3.331	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ncc(-c2ccccc2)cn1	905024307	KJVLIEKOBQDIMA-HOTGVXAUSA-N	309.369	3.063	30	50	DGEA	
CCOc1cc(C#N)c(NC(=O)c2cccnc2)cc1OCC	111629	IRFZXXMPUSFAHO-UHFFFAOYSA-N	311.341	3.003	30	50	DGEA	
Cc1ccc(C[C@H](N)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	198128561	HUWSDUBJNJNWHT-LVEJAMMSSA-N	313.250	3.132	30	50	DGEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2=O	257346010	OKXATFXGCKKLQI-JGWYRTCUSA-N	317.429	3.319	30	50	DGEA	
N#Cc1cccc(CN2CC[C@@]3(CC(=O)c4ccccc4O3)C2)c1	411974816	AWLIYOJDFLOTKN-HXUWFJFHSA-N	318.376	3.168	30	50	DGEA	
CC[C@H](CC#N)N[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C	496080866	JOCWBQVTOLZYNH-ZNMIVQPWSA-N	309.454	3.304	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc([C@@H]3CCOC3)cc2)N=N1	952880548	GVTLEUHIRJZXEV-OAHLLOKOSA-N	311.385	3.485	30	50	DGEA	
O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccccc1O	354714	UUTOFDSWEBWZCF-RGVLZGJSSA-N	316.316	3.176	30	50	DGEA	
C=CCCC(=O)NC[C@@H]1Cc2cccc(-c3ccc(C)cn3)c2O1	11838522	GNPZLWLJPGFBLU-INIZCTEOSA-N	322.408	3.443	30	50	DGEA	
CC1(C)OB(c2c(F)cc(Br)cc2F)OC1(C)C	202581627	WFACJUVNOHSKCF-UHFFFAOYSA-N	318.954	3.027	30	50	DGEA	in-vitro
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1cccnc1	328626327	LOHWMQQGZHXNQQ-LLVKDONJSA-N	302.403	3.293	30	50	DGEA	
N#Cc1cc(-c2cccc(C(=O)NC[C@H]3CCOC3)c2)ccc1F	426734500	NBAJWTUGUKXRIG-CYBMUJFWSA-N	324.355	3.131	30	50	DGEA	
C=CCc1ccccc1OC[C@@H](O)CN1[C@@H](C)CCC[C@H]1C	166927	WKGNRPVVXGGWCM-JZXOWHBKSA-N	303.446	3.418	30	50	DGEA	
CCc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1	1242898	ARZJRIUKPIDQPM-WOJGMQOQSA-N	309.398	3.073	30	50	DGEA	
CCCCCCCCCCCC(=O)N[C@@H]1CCS(=O)(=O)C1	17376520	VFHGSLPGSXJDJS-OAHLLOKOSA-N	317.495	3.211	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@@](CO)(CCc3ccccc3)C2)c1	67562714	OYGQLQXDBSMPSN-HXUWFJFHSA-N	321.424	3.165	30	50	DGEA	
COc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)ccc1C#N	282399301	ROJCXSIOGJMPPB-KURKYZTESA-N	314.429	3.082	30	50	DGEA	
CC(Nc1ccc2c(c1)OCO2)=C1C(=O)c2ccccc2C1=O	2562087	BLVXIIXCGJSNFC-UHFFFAOYSA-N	307.305	3.180	30	50	DGEA	
Cn1cccc1/C=N/n1c(S)nnc1-c1ccccc1Cl	6057048	XJUAKQOHYIUIPA-CXUHLZMHSA-N	317.805	3.108	30	50	DGEA	
Cc1cccc2[nH]c(CCC(=O)O[C@H]3CCCC[C@@H]3C#N)nc12	170654732	GYGFOSXHYGOGGE-HIFRSBDPSA-N	311.385	3.430	30	50	DGEA	
C[C@H](NC(=O)C1(C#N)CCOCC1)c1cc2cccc(F)c2o1	332319764	OEDQMZUMZKUBPH-NSHDSACASA-N	316.332	3.069	30	50	DGEA	
O=c1oc2ccccc2c(O)c1/C=N/c1nc2ccccc2[nH]1	828414752	FMVVRCATQHHPLR-GIJQJNRQSA-N	305.293	3.126	30	50	DGEA	
COc1ccc([C@@H]2CCCN2c2cc(C#N)nc(C)n2)c(OC)c1	881775354	RZENDOJARXSNFS-INIZCTEOSA-N	324.384	3.015	30	50	DGEA	
COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1	4100771	WZCYSJXPWSPCHO-VMPITWQZSA-N	302.301	3.445	30	50	DGEA	
C=CCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21	12379162	QIZGGUYMENCKCO-UHFFFAOYSA-N	305.381	3.081	30	50	DGEA	
O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccco1	15987785	COHPYTDKVWIDFI-PEZBUJJGSA-N	320.757	3.209	30	50	DGEA	
C=CCn1cc(CN[C@@H](Cn2ccnc2)c2ccccc2)c(C)n1	55183433	JLWLJQVJZXTMAB-IBGZPJMESA-N	321.428	3.105	30	50	DGEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccnc1	5998630	MHWYFTXHFUVQIK-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
CC1(C)OB(c2cc(Cl)cc(OCC3CC3)c2)OC1(C)C	169905030	BRDBIJOPFIVFBR-UHFFFAOYSA-N	308.614	3.428	30	50	DGEA	in-vitro
CC(C)n1cc(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)cn1	332426038	UKNMRICVMNQGBF-UHFFFAOYSA-N	320.396	3.265	30	50	DGEA	
C[C@@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CCCO1	424062336	VCSTWSYMVXBRGF-LLVKDONJSA-N	301.777	3.375	30	50	DGEA	
Cc1c(/N=C/c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C	61189	GNXFUPSRILHIJU-UDWIEESQSA-N	309.344	3.374	30	50	DGEA	
Cc1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	132150	TVVIKBAMUFRALY-UHFFFAOYSA-N	321.405	3.321	30	50	DGEA	
Oc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1	2392065	TZUIBFIRWVRWST-VCHYOVAHSA-N	310.382	3.158	30	50	DGEA	
C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1C	2828497	ADVQTSADUPOJLK-UHFFFAOYSA-N	316.353	3.080	30	50	DGEA	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4096672	RZRPTBIGEANTGU-IRIMSJTPSA-N	300.398	3.266	30	50	DGEA	endogenous,in-man
O=C1C[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	4843373	RBWYXXYUUCYDDY-LLVKDONJSA-N	320.186	3.060	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(OC)cc12	34425447	RIEKOKLABHBCGI-AFHBHXEDSA-N	323.440	3.140	30	50	DGEA	
CC(C)(O)C#Cc1ccc(-c2nccn2CC[C@@H]2CCOC2)cc1	77319393	YXUQOXIUTRTYAS-QGZVFWFLSA-N	324.424	3.099	30	50	DGEA	
COc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1F	102795903	BWSNUSDPZODSAS-UHFFFAOYSA-N	324.359	3.048	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@H]2c2cccc3c2OCCO3)c1	283746505	KCSGMIMNFPACTF-HNNXBMFYSA-N	307.353	3.066	30	50	DGEA	
CC(C)=C[C@@H]1[C@H](/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2)C1(C)C	328622803	IQNHHOGETMVRLT-QKPAOTATSA-N	317.433	3.445	30	50	DGEA	
Cc1oc(C(C)C)cc1C(=O)[C@@H](C#N)C(=O)Nc1ccccn1	408516458	IJVJXHGKBZXQSO-CYBMUJFWSA-N	311.341	3.068	30	50	DGEA	
CC(C)=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1	1857781746	ZJTNRNNACRDAAJ-UHFFFAOYSA-N	311.231	3.479	30	50	DGEA	
N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1	9295497	OCFAVSKAHXWSGH-UHFFFAOYSA-N	321.764	3.477	30	50	DGEA	
CN1CCN(CC#CC=C(c2ccccc2)c2ccccc2)CC1	19371866	AJHKVQASSXVDNL-UHFFFAOYSA-N	316.448	3.369	30	50	DGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@H](C(=O)c3ccccn3)C2)n1	1506406301	GOSNDTXXWMRZEJ-OAHLLOKOSA-N	320.396	3.064	30	50	DGEA	
Cc1cc(O)ccc1CN1CCO[C@@H](c2cccc(C#N)c2)C1	1616034366	JMDARJWEPQRYAN-LJQANCHMSA-N	308.381	3.146	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)/C=C/c1cc(CO)cs1	1616100200	UVPHPECNFKRFCJ-JTMKOSTRSA-N	303.427	3.375	30	50	DGEA	
Cn1c(N/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)nc2ccccc2c1=O	1875390286	OETMTRXKDFVEJE-KDLXLQPBSA-N	322.412	3.158	30	50	DGEA	
CC(=O)Nc1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1	4759790	XUXJVQYYYLMXSD-UHFFFAOYSA-N	321.296	3.040	30	50	DGEA	
OCc1cn([C@@H]2CCCC[C@@H]2/N=C(/O)CC2=CCCCC2)nn1	328604475	KCPJDARZFFLOPP-JKSUJKDBSA-N	318.421	3.101	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCOC3(CCCCC3)C2)N=N1	952882978	ZSIYTTCCCPFIJQ-OAHLLOKOSA-N	317.433	3.340	30	50	DGEA	
COc1cccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)c1	5671135	QDKHYPKILIREQQ-UHFFFAOYSA-N	323.347	3.067	30	50	DGEA	
COc1ccccc1C/N=C(/S)NCCc1ccccc1	8855158	BHBYRCDHUBAMEM-UHFFFAOYSA-N	300.427	3.313	30	50	DGEA	
C=C(C)COc1cccc(C(=O)N2CCCC[C@@H]2CCO)c1	55270171	WYBJYMYDJQMZNT-MRXNPFEDSA-N	303.402	3.019	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@]2(B3OC(C)(C)C(C)(C)O3)C[C@@H]2C1	231186171	GBFVHJWDNSZUNB-PXAZEXFGSA-N	323.242	3.480	30	50	DGEA	
Cc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)o1	238899912	HGPCPDZFLVJYSG-UHFFFAOYSA-N	303.793	3.398	30	50	DGEA	
Cn1nccc1[C@@H]1OCC[C@H]1CNc1c(Cl)cccc1C#N	278721026	KCUVNYQDSLYDCS-BLLLJJGKSA-N	316.792	3.135	30	50	DGEA	
C#CC(CC)(CC)NC(=S)Nc1ccc(C(=O)OCC)cc1	611025	UXIKMUSDEQWPDA-UHFFFAOYSA-N	318.442	3.342	30	50	DGEA	
Cc1nc([C@H]2CCCN(Cc3ccc(Cl)cc3C#N)C2)no1	364355594	PREWCOHOOYGIKB-ZDUSSCGKSA-N	316.792	3.283	30	50	DGEA	
OCC#Cc1csc(CN2CCCC[C@@H]2c2ccccn2)c1	828644683	ZKGRYDZNQICLKT-GOSISDBHSA-N	312.438	3.214	30	50	DGEA	
C=CCN1C[C@@H]2CN(CC3CC3)C[C@]2(CCc2ccccc2)C1	1772819606	PVTGWJYULPQBHG-RTWAWAEBSA-N	310.485	3.449	30	50	DGEA	
CC(C)(C)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1	3047550	NGPUMDFMDVHJTF-XMHGGMMESA-N	321.446	3.446	30	50	DGEA	
N#Cc1ccc(N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)cc1	129294350	LNJBCNIZQSNVOI-RHSMWYFYSA-N	300.308	3.149	30	50	DGEA	
CC[C@]1(C)CN(C(=O)N[C@@H](CCC#N)c2ccccc2)CCO1	188222629	FNVNCIOGXDHCND-FUHWJXTLSA-N	315.417	3.242	30	50	DGEA	
Cc1nccn1-c1ccccc1C/N=C(/O)[C@@H]1CCCC(O)=N1	328590458	IIUJNFKMPXASEP-AWEZNQCLSA-N	312.373	3.146	30	50	DGEA	
C=C(C)COc1cc2oc(=O)c(CC(=O)O)c(C)c2cc1Cl	6645689	LUKJSQGUBAGOAX-UHFFFAOYSA-N	322.744	3.337	30	50	DGEA	
CC[C@H](CC#N)N[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C	496080690	JOCWBQVTOLZYNH-KFWWJZLASA-N	309.454	3.304	30	50	DGEA	
N#Cc1cc(F)ccc1N1CC[C@@H](n2cnc3c2CCCC3)C1	299747501	DFUFOEXTGHINIQ-OAHLLOKOSA-N	310.376	3.224	30	50	DGEA	
Cc1nc(-c2ccc(CC/N=C(\N)N(C)C3CC3)cc2)cs1	170594099	GHPRVDMZEULCCX-UHFFFAOYSA-N	314.458	3.070	30	50	DGEA	
C[C@H](CC(=O)N[C@H](C#N)C1CCCCC1)C(=O)c1ccccc1	673993601	YSPFVHQIPXPCDI-RHSMWYFYSA-N	312.413	3.484	30	50	DGEA	
CCOc1cc(/C=N/O)c(Br)cc1OC(C)C	16688156	AKQFQYFSADETBO-VGOFMYFVSA-N	302.168	3.443	30	50	DGEA	
C=CCn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21	19954125	XQGUUSMYDBKQMC-UHFFFAOYSA-N	307.397	3.496	30	50	DGEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(Cl)cc1	6668767	DZVGAXVRSZEUQZ-RFAUZJTJSA-N	314.776	3.200	30	50	DGEA	
N#C[C@H]1CCCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C1	72481273	YYQSIXBNXWLJSO-CYBMUJFWSA-N	321.359	3.275	30	50	DGEA	
CCCCCCCC(=O)N[C@@H]1CCO[C@H](c2cnn(C)c2)C1	408518157	VUZHJIWMJJOHTP-CVEARBPZSA-N	307.438	3.117	30	50	DGEA	
C=CCC[C@@H](CO)NCc1cccc(F)c1OCC(F)(F)F	641759986	KWEMSSXLRIOWKM-LBPRGKRZSA-N	321.314	3.184	30	50	DGEA	
N#Cc1c(N)c(C#N)c(-c2ccc3c(c2)OCO3)c2c1CCCC2	29120	ZIYVMPVLRJZJRG-UHFFFAOYSA-N	317.348	3.287	30	50	DGEA	
C=CCN(CC#Cc1ccccc1)C(=O)c1c(O)cccc1F	63856492	OGRRBBFKQMUBAU-UHFFFAOYSA-N	309.340	3.211	30	50	DGEA	
CC(C)O[C@H](C)C(=O)N1CCC(c2cccc(C#N)c2)CC1	97499677	HSLDQMOTOKAKQR-CQSZACIVSA-N	300.402	3.078	30	50	DGEA	
Cc1sc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c(C#N)c1C	103606186	JVHIQVVEPHKVAB-WDEREUQCSA-N	320.801	3.259	30	50	DGEA	
Cc1nc(-c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1	169743695	QJROOQWDMKQWEZ-UHFFFAOYSA-N	301.220	3.418	30	50	DGEA	
COc1ccccc1O[C@@H]1CCCN(c2cccnc2C#N)C1	291267136	ZLSYCNXOLKOFMZ-CQSZACIVSA-N	309.369	3.010	30	50	DGEA	
N#Cc1ccc(NCc2cccc(CN3CCCC3=O)c2)cc1	301111500	YWLMJYRRPWNQJT-UHFFFAOYSA-N	305.381	3.293	30	50	DGEA	
N#Cc1ccc(F)cc1CN1C[C@@H](O)C[C@H]1c1ccc(F)cc1	339778589	DTUUBTCIYXZWME-ROUUACIJSA-N	314.335	3.144	30	50	DGEA	
COc1cccc([C@H](C)CC(=O)N(C)c2oc(C)nc2C#N)c1	1615615755	ZSQZVEZBMUOGLI-LLVKDONJSA-N	313.357	3.020	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cnn(C(C)C)c2C2CC2)N=N1	2325890998	LELGSKAUHBCEFC-UHFFFAOYSA-N	313.405	3.037	30	50	DGEA	
CC(C)c1nnc2n1CCN(Cc1ccccc1C(C)(C)C#N)C2	252535709	GQUZPKBNARYPEF-UHFFFAOYSA-N	323.444	3.218	30	50	DGEA	
Cc1nc(N)sc1-c1cc([C@@H]2CC=CCC2)c(C#N)c(N)n1	71551820	FAQDQQIFRRSPGL-SNVBAGLBSA-N	311.414	3.373	30	50	DGEA	
Cc1ccc(Br)c(C(=O)N[C@@]2(C#N)CC2(C)C)c1	291433843	MAFIOKFPKZWYLM-CQSZACIVSA-N	307.191	3.180	30	50	DGEA	
N#Cc1ccccc1-c1ccc(C(=O)NC[C@H]2CCCOC2)cc1	426445693	XAXVKSBQIWLXDV-OAHLLOKOSA-N	320.392	3.382	30	50	DGEA	
Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1/C(N)=N/O	255187254	CHVJLZRSUQBAPT-UHFFFAOYSA-N	300.236	3.248	30	50	DGEA	
N#Cc1nc(NC2CCN(c3nccs3)CC2)ccc1Cl	281812263	JEPAWQVMMTUBPO-UHFFFAOYSA-N	319.821	3.144	30	50	DGEA	
O=C1c2ccccc2C(=O)N1/N=C/c1ccc2ccccc2c1	65012	QLHAIBASGFZOFS-UDWIEESQSA-N	300.317	3.470	30	50	DGEA	
C#CCOc1cccc([C@@H](C)N[C@@H]2CCCc3c2cnn3C)c1	1616022911	JWDGUHVHRFLMKJ-RDTXWAMCSA-N	309.413	3.160	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2cc(OC)ccc2O)c(OC)c1	4252622	JVWYLYZJBRZQMW-VMPITWQZSA-N	314.337	3.314	30	50	DGEA	
N#Cc1nc(C2CCC2)oc1N1CCN(c2ccccc2)CC1	1857798434	GZWJAKBBSBUVKV-UHFFFAOYSA-N	308.385	3.140	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)C(=O)Cn1nc(C)c(C)c1C	55119472	ZNXZZZMCMPWGGV-UHFFFAOYSA-N	315.392	3.162	30	50	DGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccccc1	100522930	RQMIXOOBHIRZSG-UHFFFAOYSA-N	305.377	3.376	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1c(C)nn(C)c1C	328625768	KZJRAUAEFYSFPH-LBPRGKRZSA-N	318.446	3.227	30	50	DGEA	
CSc1ncc(CNc2nc(C(C)C)ccc2C#N)n1C	952860121	FKJGEIVSMDIFHC-UHFFFAOYSA-N	301.419	3.144	30	50	DGEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1Cl	18219419	UXSFKLIWUUANID-RFAUZJTJSA-N	314.776	3.200	30	50	DGEA	
N#Cc1ccc(NC(=O)CCN2C[C@H]3CCC[C@H]3C2)cc1Cl	153343246	XBQZCHYXUILZNB-OKILXGFUSA-N	317.820	3.272	30	50	DGEA	
CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC	458233	NTRCTVAEFVZDLH-YFHOEESVSA-N	309.412	3.427	30	50	DGEA	
C=CCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21	2721290	QHDKNQNCISYYAC-UHFFFAOYSA-N	305.381	3.461	30	50	DGEA	
CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)CC(C)(C)N1	8703002	LDWXERNINWPHAB-UHFFFAOYSA-N	302.378	3.188	30	50	DGEA	
C[C@@H](C#N)NC(=O)C1(c2cc(C(F)(F)F)ccc2Cl)CC1	188941126	VWWRUVDGGGYRKH-QMMMGPOBSA-N	316.710	3.419	30	50	DGEA	
C=C(C)COc1cccc(NC(=O)N[C@H](C)c2cnn(C)c2)c1	266430988	MXCNDCOUPPONET-CYBMUJFWSA-N	314.389	3.258	30	50	DGEA	
CC[C@](C)(C#N)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1	286202203	RJSMIHWVGVHYAR-OAHLLOKOSA-N	308.303	3.113	30	50	DGEA	
CC1(C)OB(c2sc(Cl)cc2Br)OC1(C)C	675050346	BISTVOTWNOYFKA-UHFFFAOYSA-N	323.448	3.463	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3ccc(F)cc3)CC2)cc1	20171061	JSFJSPDHLOVZJE-KGENOOAVSA-N	311.404	3.286	30	50	DGEA	
C=CCN1C(=O)Oc2ccc(Cl)cc2[C@@H]1NC(=O)OCC	71769120	WUXAPAQBEWVVEN-GFCCVEGCSA-N	310.737	3.085	30	50	DGEA	
N/C(=N/OCc1c(Cl)cccc1Cl)C1CCOCC1	112086857	GDFBWBAIPUOGRZ-UHFFFAOYSA-N	303.189	3.209	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1c(C)noc1C	328645998	ZXNMNSONMXDEHB-LLVKDONJSA-N	305.403	3.481	30	50	DGEA	
C=CC[C@H](CN1CCOC[C@@H]1c1noc(C)n1)c1ccccc1	1616041451	SCXPZGWGDZGWNE-IAGOWNOFSA-N	313.401	3.111	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1ccc(O)nc1C	328630484	PYGGVCBTRLGCPJ-LLVKDONJSA-N	317.414	3.285	30	50	DGEA	
N#Cc1cccc(N2CCC(CO)(CCc3ccccc3)CC2)n1	67491028	AFWXEXNESLVULK-UHFFFAOYSA-N	321.424	3.165	30	50	DGEA	
C#CCN(Cc1ccc(F)cc1)C[C@H](O)c1cc(F)ccc1F	744208804	KKLCWWKPCNOELC-SFHVURJKSA-N	319.326	3.273	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@@H](O)Cc1ccccc1	1506411085	ZGZGUMNDGKJYEH-KRWDZBQOSA-N	315.438	3.175	30	50	DGEA	
Cc1nc([C@@H]2CCCN(Cc3ccc(Cl)cc3C#N)C2)no1	364355593	PREWCOHOOYGIKB-CYBMUJFWSA-N	316.792	3.283	30	50	DGEA	
O=C(OCC#Cc1ccc(Cl)cc1)[C@@H]1CCCc2c[nH]nc21	2325707892	PQRYUPAWYPPXIF-OAHLLOKOSA-N	314.772	3.078	30	50	DGEA	
C=CCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1	171915	GGYXHRCVINNPKC-UHFFFAOYSA-N	302.326	3.382	30	50	DGEA	biogenic
C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S	974915	GUSKYYDVLCPCNX-XFFZJAGNSA-N	311.815	3.433	30	50	DGEA	
CC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccccn1	15108034	LWSZYFSVZXFOQQ-QGZVFWFLSA-N	304.353	3.287	30	50	DGEA	
C[C@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CCCO1	424062340	VCSTWSYMVXBRGF-NSHDSACASA-N	301.777	3.375	30	50	DGEA	
COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1O	3194872	WBWVDQSAXOVXGY-LICLKQGHSA-N	315.398	3.030	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CCC[C@@H]3[C@H]2CC3(C)C)cc1	25757272	YNDRREKZNJCAKL-SWRCXYFJSA-N	320.458	3.476	30	50	DGEA	
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCC(C#N)CC1	91818919	RSPAKGFOEBVVCK-UHFFFAOYSA-N	309.413	3.398	30	50	DGEA	
N#Cc1ccc(C(=O)NCc2cnoc2-c2ccc(F)cc2)cc1	169751138	PSQXLTSRQUHWJI-UHFFFAOYSA-N	321.311	3.282	30	50	DGEA	
O/C(=N/Cc1cc2n(n1)CCCO2)c1csc2ccccc12	328591875	BQXFXMRYQRRBIQ-UHFFFAOYSA-N	313.382	3.385	30	50	DGEA	
N#Cc1ccc(NC(=O)c2ccccc2CCC(F)(F)F)nc1	340392127	WRGSZNGQYYLFSV-UHFFFAOYSA-N	319.286	3.700	30	50	DGEA	
C=C(C)CN(CC)S(=O)(=O)c1cc(C)c(F)cc1Cl	471694133	SWSWSHQTFQICGT-UHFFFAOYSA-N	305.802	3.374	30	50	DGEA	
C=CCc1cc(CN2CCC[C@@H]2C(=O)O)ccc1OC(C)C	820505662	QEYGKOYEWWNING-MRXNPFEDSA-N	303.402	3.251	30	50	DGEA	
C#CCCC1(CCC(=O)NCCCN(C)C2CCCCC2)N=N1	2325891972	RKNNDLBKMVJUNX-UHFFFAOYSA-N	318.465	3.113	30	50	DGEA	
C#CCSc1nc2ccccc2c(=O)n1Cc1ccccc1	2179077	NTCCLKVYFHQAIZ-UHFFFAOYSA-N	306.390	3.170	30	50	DGEA	
C=CCN1CC2(CCC1=O)CCN(CC[C@@H](C)SC)CC2	92078372	OIXQGGJLWBJSFQ-OAHLLOKOSA-N	310.507	3.019	30	50	DGEA	
CC[C@@]12CCc3c(c4ccccc4n3C)CCN(C[C@H]3O[C@H]31)C2	139159090	XUDAGNVXWJRKJD-AQNXPRMDSA-N	310.441	3.146	30	50	DGEA	biogenic
O/C(COc1cccnc1)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328611248	KXKPNJJFDKMSPA-CRAIPNDOSA-N	312.369	3.195	30	50	DGEA	
Cc1ccc(S(=O)(=O)OC[C@]2(C)CCCC(C)(C)C2=O)cc1	3086348	ZFSOVJAIWFDZGQ-KRWDZBQOSA-N	324.442	3.486	30	50	DGEA	
C=CCn1cc(CNCCOc2ccccc2Cl)c(C)n1	55211544	VQWSIZQNKRQBGO-UHFFFAOYSA-N	305.809	3.200	30	50	DGEA	
N#Cc1cccnc1NC1CCC(O)(c2cccc(F)c2)CC1	253427833	HASSGEMQPGBJRO-UHFFFAOYSA-N	311.360	3.335	30	50	DGEA	
COc1ccc([C@H]2CCCN2c2nc(C)cc(C#N)n2)c(OC)c1	280992859	OUHVZXLFKQZFLS-MRXNPFEDSA-N	324.384	3.015	30	50	DGEA	
OCc1cn([C@@H]2CCCC[C@@H]2/N=C(/O)C2=CCCCCC2)nn1	328602102	AEOZKOKLMOFRFB-JKSUJKDBSA-N	318.421	3.101	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1ccc(F)cn1	328616832	CCOIGJJUJIONNI-JTQLQIEISA-N	320.393	3.432	30	50	DGEA	
Cc1c(C#N)c(NC(=O)C[C@H](C)c2c[nH]c3ccccc23)nn1C	592652360	XTQQFGKVAGPOTQ-NSHDSACASA-N	321.384	3.214	30	50	DGEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)no1	1055685	WRUYVPAPSGQSGG-QMMMGPOBSA-N	301.371	3.293	30	50	DGEA	
N#C[C@H]1C(O)=NC(N2CCc3ccccc3C2)=NC12CCCCC2	18222770	RGDTVFJAHXWFTK-INIZCTEOSA-N	322.412	3.213	30	50	DGEA	
C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1c(C)nc2ncccn12	65406618	IFIWOBAMOUHVNA-HZPDHXFCSA-N	322.412	3.329	30	50	DGEA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cc(C#N)cn1C	81055358	XYQPERKZWJBCEP-CQSZACIVSA-N	309.413	3.383	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2cc(F)ccc2Cl)C1	91997297	CXBRIGXVGKVWSH-MRXNPFEDSA-N	311.784	3.270	30	50	DGEA	
COc1ccc(S[C@@H](C)c2nc(C)cc(O)n2)c(C#N)c1	1875318025	AWTJXJJUAPIBGA-JTQLQIEISA-N	301.371	3.224	30	50	DGEA	
Brc1ccc(N/N=C2/CCCc3scnc32)cn1	2325758691	GWIVSTRAIBKHEG-MFOYZWKCSA-N	323.219	3.453	30	50	DGEA	
COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(C)=O)c2)c1O	3091547	AEJOSXXEFYMPAM-RQZCQDPDSA-N	314.297	3.262	30	50	DGEA	
O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1ccc2c(c1)OCO2	4459482	SQACSFGABWIKLD-FRKPEAEDSA-N	319.704	3.423	30	50	DGEA	
O=C1C[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1	4520726	DJMOJUFBMREVCO-LLVKDONJSA-N	309.287	3.316	30	50	DGEA	
COc1ccc(/C(N)=N/OC(=O)c2cccc3ccccc23)cc1	4685157	QSBAPHLSYRXZBA-UHFFFAOYSA-N	320.348	3.326	30	50	DGEA	
C=CC(C)(C)OC[C@H](O)CN1CCC(Cc2ccccc2)CC1	12381798	UAWSHYSQIUMDJE-LJQANCHMSA-N	317.473	3.283	30	50	DGEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(F)(F)F	204937913	MHOTYVFBVMTFPP-UHFFFAOYSA-N	302.101	3.013	30	50	DGEA	
Cc1ccsc1CNC1CCN(c2ccc(C#N)cn2)CC1	237772179	JQCCCURYACUAIE-UHFFFAOYSA-N	312.442	3.082	30	50	DGEA	
Cc1nn([C@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1C#N	239352613	ACQSIVKRSXISKE-SNVBAGLBSA-N	322.290	3.282	30	50	DGEA	
CC#CC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)O[C@H](C)C1	293621486	DVKZZOFEFUJMQC-BXUZGUMPSA-N	311.303	3.017	30	50	DGEA	
CC(C)(C)c1nc(=N/C(O)=N/[C@@H]2CCCc3occc32)s[nH]1	329342515	SQNZHEMMCVUCKN-SNVBAGLBSA-N	320.418	3.254	30	50	DGEA	
N#Cc1ccc(N2CCC3(CC2)OCCc2ccsc23)nc1	351886251	JABKPBPBSOHQFX-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
N#Cc1cc2cccnc2nc1-c1ccc(Cn2ccnc2)cc1	1243659552	VAMDLSKHFRKFJC-UHFFFAOYSA-N	311.348	3.413	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2c3cccc(F)c3O[C@@H]2C)N=N1	1875381708	FGPMMUQAJOXSAP-ABAIWWIYSA-N	315.348	3.120	30	50	DGEA	
Cc1cccc([C@H](C#N)C(=O)c2cn3cccc(Cl)c3n2)n1	2325858025	YYQUCGDVDLRGNH-NSHDSACASA-N	310.744	3.181	30	50	DGEA	
Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1cccnc1	5996264	PNGDFPLRVJIJJP-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
CCc1cc(-c2cc(-c3ccc(O)cc3C)nc(N)c2C#N)[nH]n1	71771376	BBJIAOCBYOBHNW-UHFFFAOYSA-N	319.368	3.169	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43CO)[C@H]1CCC2=O	90727064	XGUHPTGEXRHMQQ-RFLLJTPXSA-N	302.414	3.060	30	50	DGEA	
CC1(C)OB(c2cc3cc(Br)ccc3[nH]2)OC1(C)C	169935383	SWHISLBKTIBODU-UHFFFAOYSA-N	322.011	3.230	30	50	DGEA	in-vitro
Cc1cc(C(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)cc(O)n1	170068070	LURGHCVEMNJENF-IAGOWNOFSA-N	321.380	3.008	30	50	DGEA	
Cc1ccc(N2CCC(C(=O)c3ccccc3)CC2)nc1C#N	170604892	QHINTVAYQONADA-UHFFFAOYSA-N	305.381	3.361	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cc(C3CC3)cnc2Cl)N=N1	2325891454	HMSREDJZYIPHQX-UHFFFAOYSA-N	316.792	3.308	30	50	DGEA	
O=C(O)C[C@@H]1S/C(=N/c2cccc(C(F)(F)F)c2)N=C1O	2826685	XVSSTWNZHSPTGO-QMMMGPOBSA-N	318.276	3.240	30	50	DGEA	
Oc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)c(O)c1	4481876	XGTRBDVORUNEDW-CAOOACKPSA-N	314.732	3.140	30	50	DGEA	
CCCOC[C@H]1CCN(C(=O)Nc2ccc(C)c(C#N)c2)C1	96150188	QRMSISFOVBZPCG-AWEZNQCLSA-N	301.390	3.147	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)C2=CCCCCC2)cnn1C	328610080	GKIWSTGHDGNLBS-JKSUJKDBSA-N	303.406	3.406	30	50	DGEA	
C[C@](C#N)(CCc1ccccc1)NC(=O)[C@H]1Cc2ccccc21	408512986	FEAGWMXJHNVABE-AZUAARDMSA-N	304.393	3.358	30	50	DGEA	
C#CCOc1cccc([C@@H](C)N[C@H]2CCCc3c2cnn3C)c1	1616022909	JWDGUHVHRFLMKJ-KDOFPFPSSA-N	309.413	3.160	30	50	DGEA	
CCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1	2270514	AMRGNGVPYMRCEU-HXUWFJFHSA-N	311.400	3.407	30	50	DGEA	
CCCCN(CC#Cc1ccccc1)C(=O)[C@@H]1CC12CCNCC2	55368983	WIOVHCVANYIRHM-IBGZPJMESA-N	324.468	3.057	30	50	DGEA	
C#CCN(Cc1nccn1C(F)F)[C@H]1CCc2ccccc21	194384251	IVJBLUGMHRHOGV-HNNXBMFYSA-N	301.340	3.401	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(C(=O)C3=CCCCCC3)C2)n1	328612298	OICNCFVUPZEYFU-HNNXBMFYSA-N	316.405	3.155	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2C[C@H]2c2ccccc2)cn1	328628587	NXPQHJJTYVFGOF-MWDXBVQZSA-N	311.385	3.010	30	50	DGEA	
CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2ccncc2)cn1	328640183	XGSBQCDLCINCLW-VBNZEHGJSA-N	314.389	3.093	30	50	DGEA	
N#Cc1ccc(N[C@@H](CO)CC(F)(F)F)cc1C(F)(F)F	408513675	RMZAQDXRFFXCSJ-SECBINFHSA-N	312.213	3.302	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC(C)(C)[C@H]2c2cccnc2)N=N1	952880900	KEWMXXOXGLWNOH-MRXNPFEDSA-N	310.401	3.347	30	50	DGEA	
CC(C)c1ccc(C#N)c(N[C@@H]2COC[C@H]2Cc2ccncc2)n1	1704357129	CDYSOCPTGNTLTA-SJLPKXTDSA-N	322.412	3.141	30	50	DGEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](N)c1ccnc2ccc(OC)cc12	56960330	RIEKOKLABHBCGI-WZBLMQSHSA-N	323.440	3.140	30	50	DGEA	
N#Cc1cccnc1N1CCc2onc(-c3cccc(F)c3)c2C1	67447092	TVIWCIZDIPNSMN-UHFFFAOYSA-N	320.327	3.310	30	50	DGEA	
CN(C/C(O)=N/C[C@H]1CCCOC1)c1nc2ccccc2s1	328589284	UKNPAJMCPXNBOD-GFCCVEGCSA-N	319.430	3.116	30	50	DGEA	
CN1CCCC[C@@H]1CCC(O)=Nc1n[nH]c(C2CC2)c1C#N	329284590	GDUZXVPLDLFOSI-GFCCVEGCSA-N	301.394	3.011	30	50	DGEA	
N#Cc1ccsc1NC(=O)CN1CC[C@H]2CCCC[C@H]2C1	239321983	IZMZXISIJWRYSS-OCCSQVGLSA-N	303.431	3.070	30	50	DGEA	
CCN(CC)c1ccc(C=Nc2ccccc2C(N)=O)c(O)c1	252461741	NPTWCGCXFZMBMY-UHFFFAOYSA-N	311.385	3.088	30	50	DGEA	
CC(C)(C)OC(=O)N[C@@H]1CCC=C1B1OC(C)(C)C(C)(C)O1	1875390035	MPFSAZDLKPWHMK-GFCCVEGCSA-N	309.215	3.231	30	50	DGEA	
C=C(C)CN(CC)C(=O)C1CCN(C[C@@H]2CC=CCC2)CC1	236133	IMZCAJQNKJICOQ-QGZVFWFLSA-N	304.478	3.479	30	50	DGEA	
C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1cccnc1	3898468	QASRZISUJOVIQG-AWQFTUOYSA-N	309.398	3.411	30	50	DGEA	
C=CCN(CC=C)/C(S)=N\CCc1ccc(OC)c(OC)c1	8682741	ZFLNCCJKAZMITA-UHFFFAOYSA-N	320.458	3.206	30	50	DGEA	
COc1ccc(Cn2cc(-c3nc(C)c(C)cc3C#N)cn2)cc1	215571965	ZWZLXLYGNQTXFO-UHFFFAOYSA-N	318.380	3.491	30	50	DGEA	
C=CCc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC(C)C	820505660	QEYGKOYEWWNING-INIZCTEOSA-N	303.402	3.251	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@H]2CCC3(CCCCC3)O2)N=N1	952881718	QZJDHSZCKSHIIK-OAHLLOKOSA-N	317.433	3.340	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2cnc3c(cnn3C(C)C)c2)N=N1	952882884	YVQLVOKZOURHQM-UHFFFAOYSA-N	324.388	3.306	30	50	DGEA	
C=CCOc1cccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)c1	216271513	JTPOSWVVCFVBGP-UHFFFAOYSA-N	321.380	3.366	30	50	DGEA	
CCOC(=O)c1cc(Br)c(C(F)F)cc1C#N	263623080	DMASKMRBXQKAEH-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
CC1(C)CN(c2cccnc2C#N)C[C@H](COc2ccccc2)O1	291160986	PYBSTWJASBXGMI-MRXNPFEDSA-N	323.396	3.016	30	50	DGEA	
Cc1c(C#N)c(N2CC(c3ccccn3)C2)nc2ccccc12	1857678375	WUIFXVNIFSDLAM-UHFFFAOYSA-N	300.365	3.414	30	50	DGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCc2ccccc21	308347	FJNMXUUWKQIEBE-UHFFFAOYSA-N	315.376	3.411	30	50	DGEA	
O=S(=O)(N/N=C/C=C/c1ccccc1)c1ccc(Cl)cc1	2987565	HIIRHKAWDYRMCN-FZHIPVGDSA-N	320.801	3.318	30	50	DGEA	
COc1ccccc1/C=N/N1CCN(Cc2ccc(C)cc2)CC1	13688160	SMKSMIHXIFJKQR-RCCKNPSSSA-N	323.440	3.155	30	50	DGEA	
COCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1C	170017079	OKOWHOMHCQGLPH-UHFFFAOYSA-N	320.238	3.018	30	50	DGEA	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]45O[C@H]4C(=O)CC[C@]35C)[C@H]1CCC2=O	254685688	LIMBPOMDHZQBJH-VTFYMWSASA-N	302.414	3.299	30	50	DGEA	
COc1ccccc1[C@H]1CC(=O)N(C)C2=C1C(=O)CC(C)(C)C2	353875	DMZLGGXKBAEQMQ-CYBMUJFWSA-N	313.397	3.284	30	50	DGEA	biogenic
N#Cc1cnn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc12	3134661	SFHZNXLQPHCDGF-UHFFFAOYSA-N	323.665	3.335	30	50	DGEA	
O=C1CSC(=S)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	4833464	DFENMFUMGMSAKI-FRKPEAEDSA-N	320.370	3.280	30	50	DGEA	
CCc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1C#N	5238891	VRFCUEUFMPEJIY-UHFFFAOYSA-N	323.780	3.289	30	50	DGEA	
O/C(=N\c1nn[nH]n1)C1c2ccccc2Sc2ccccc21	22780207	RKHFGCLNXAXTIQ-UHFFFAOYSA-N	309.354	3.084	30	50	DGEA	
N#Cc1ccc(N2CCC(c3nccn3CC3CCC3)CC2)nc1	91616340	FRLJYNCCIVNQCF-UHFFFAOYSA-N	321.428	3.334	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=S)[C@H](C#N)[C@H]2c1ccccc1	100346729	VHILVZXCKMZRHS-IUODEOHRSA-N	310.422	3.484	30	50	DGEA	
CC1(C)OB(c2ccc(C(F)(F)F)c(F)c2F)OC1(C)C	169746449	WFOAWDLTKGEVOI-UHFFFAOYSA-N	308.055	3.283	30	50	DGEA	in-vitro
N#Cc1ccnc(N2CCC[C@@H]2c2cccc3c2OCCO3)c1	283746507	KCSGMIMNFPACTF-OAHLLOKOSA-N	307.353	3.066	30	50	DGEA	
C=CCc1cc(CN2CCC[C@H](C(=O)O)C2)ccc1OC(C)C	820505572	AFEMDVCOVPVDGH-KRWDZBQOSA-N	317.429	3.499	30	50	DGEA	
COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)c(OC)c1	12419917	ZGPRRHJQIBGDNF-GDNBJRDFSA-N	309.321	3.048	30	50	DGEA	
CC(C)(O)C#Cc1ccc(-c2nccn2CC[C@H]2CCOC2)cc1	77319395	YXUQOXIUTRTYAS-KRWDZBQOSA-N	324.424	3.099	30	50	DGEA	
CCCCCCCC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC	97950545	RHYJRBSZWSPIHQ-UHFFFAOYSA-N	323.433	3.460	30	50	DGEA	
C#CCN(C(=O)c1cc(F)cc2nc(S)[nH]c12)C1CCCC1	164224670	GHLITWTZZQESLU-UHFFFAOYSA-N	317.389	3.009	30	50	DGEA	
N#Cc1ccc(NCc2nc(-c3ccccc3F)cs2)nn1	225607268	PJFKHGHEYOHFTN-UHFFFAOYSA-N	311.345	3.223	30	50	DGEA	
CCO[C@H]1C[C@@H](Nc2nc(SC)ncc2C#N)C12CCCC2	225821570	FWZDTJJKBGWCRT-OLZOCXBDSA-N	318.446	3.220	30	50	DGEA	
C#CCN1CCC(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)CC1	230097399	JBXSNUZRMWUHFQ-MBOZVWFJSA-N	324.468	3.125	30	50	DGEA	
CC(C)c1csc(C/N=C(/O)c2cn3c(n2)CCCC3)n1	328729567	WCPLZOQOHNLLOC-UHFFFAOYSA-N	304.419	3.304	30	50	DGEA	
C=C(C)C[C@H](C)C(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@H]21	606445700	LJGQKFHPUBSXDN-GVDBMIGSSA-N	320.477	3.276	30	50	DGEA	
CC[C@@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4916477	IKNNAUUEXMBMCX-DOMZBBRYSA-N	313.397	3.475	30	50	DGEA	
CCCn1nccc1C1CCN(c2cc(C)ncc2C#N)CC1	425260852	POUINUSGVVQZPG-UHFFFAOYSA-N	309.417	3.252	30	50	DGEA	
Cc1ccc([C@@H]2CN(c3nc(C)ccc3C#N)CCO2)c(C)c1	161587126	HBNKBQXMIBQZLA-SFHVURJKSA-N	307.397	3.456	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12	9212424	LOUPRKONTZGTKE-RYMBOPBQSA-N	324.424	3.173	30	50	DGEA	biogenic,world
CCOc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1	238937455	VNUAROAVXUOXEL-UHFFFAOYSA-N	323.440	3.237	30	50	DGEA	
Cc1oc(C#N)cc1C(=O)N[C@@H]1CCCOc2c(F)cccc21	281371173	TURVPJLTFQSRRY-OAHLLOKOSA-N	314.316	3.243	30	50	DGEA	
Cc1c(F)cccc1C(=O)N1CCC[C@]2(CCCCO2)[C@@H]1C#N	421541867	VLQWZVZAWFLBCR-FUHWJXTLSA-N	316.376	3.202	30	50	DGEA	
N#Cc1ccc(NCc2ccc(Br)cc2F)cn1	301544605	WIOKOTJRYJGJNF-UHFFFAOYSA-N	306.138	3.467	30	50	DGEA	
CS(=O)(=O)c1ccc(N/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)cc1	1875391286	XNSMTMLGIOKXNZ-LVBRDOEZSA-N	318.442	3.314	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccnc1	457643	CKHPKMFDMNCROV-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
N#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccs2)n1	3410546	MFWIHZKASLZLOG-UHFFFAOYSA-N	314.414	3.151	30	50	DGEA	
COc1ccc(/C=N/Nc2nc3ccccc3nc2C)c(OC)c1	4764900	BYWMCKZYYFCLED-YBFXNURJSA-N	322.368	3.401	30	50	DGEA	
Cc1ccc2nc(C3=C(N)N(C4CCCCCC4)CC3=O)[nH]c2c1	5182905	JFBINPFGDZAGQN-UHFFFAOYSA-N	324.428	3.106	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)N[C@@H](C)Cc1cc(C)n[nH]1	55383363	BIDSPAFQTWJOEZ-ZDUSSCGKSA-N	313.401	3.034	30	50	DGEA	
C[C@H](c1cccnc1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1	67513655	YWBBLSRSURQGHR-OAHLLOKOSA-N	322.408	3.037	30	50	DGEA	
CCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@H](C)O	111410701	ITQLLPIWYFCLTO-IRXDYDNUSA-N	315.498	3.498	30	50	DGEA	
C=CC(=O)N1CCC[C@@H]1C(O)=Nc1nc2ccccc2s1	328596902	BKRUFXKSZILVIL-LLVKDONJSA-N	301.371	3.061	30	50	DGEA	
CC(C)C(=O)N1CCC[C@@H](Nc2nc(C(C)C)ccc2C#N)C1	952870398	ZJUJEBVUXUHIPR-OAHLLOKOSA-N	314.433	3.136	30	50	DGEA	
CC(C)(C)O[C@H]1C[C@H](CNc2cc[nH]c(=N)c2C#N)C12CCC2	2325789784	MXRRQXSRMITCTJ-DOMZBBRYSA-N	314.433	3.152	30	50	DGEA	
CCOCCOc1ccc(C(=O)Nc2ccccc2C#N)cc1	9818618	VTVZHJGPVJHSEA-UHFFFAOYSA-N	310.353	3.226	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@H](C2)C3(C)C)cc1	102319394	ILSFBLISUMKQJO-USUVONOQSA-N	306.431	3.085	30	50	DGEA	
Cc1ccc(F)c(N[C@H](C#N)c2ccc(-n3cncn3)cc2)c1	4108581	FAVXTTOUVMSTPK-QGZVFWFLSA-N	307.332	3.392	30	50	DGEA	
Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1cnc(O)cc1C	328629117	OKQJHFFBOVCBLG-NSHDSACASA-N	317.414	3.285	30	50	DGEA	
CCOc1ccc(/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1	37246082	OXZXTNQNJFRYNG-LICLKQGHSA-N	316.313	3.458	30	50	DGEA	
C[C@@H]1CCc2ccccc2[C@@H]1N/C(O)=N/[C@@H]1CCn2ccnc2C1	330197219	RMQSFXLSIGHBIO-DDUZABMNSA-N	324.428	3.025	30	50	DGEA	
Clc1ccccc1COc1ccccc1/C=N/n1cnnc1	459688	SWLUERBBJTVUOP-AWQFTUOYSA-N	312.760	3.393	30	50	DGEA	
N#Cc1cccc(-c2nccn2[C@@H](CO)c2ccc(F)cc2)c1	1857728900	QOPPKHWFYGNNSS-KRWDZBQOSA-N	307.328	3.143	30	50	DGEA	
CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1	615021	HQGUIRSAXWIHSU-UHFFFAOYSA-N	311.385	3.347	30	50	DGEA	
Cc1nsc(N2CCO[C@H](c3ccc(F)cc3)C2)c1C#N	253415422	PGJHGWWRVUWKEN-AWEZNQCLSA-N	303.362	3.040	30	50	DGEA	
Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl	2779582	XAQXUXQKYTXYAH-UHFFFAOYSA-N	320.805	3.056	30	50	DGEA	
N#Cc1cccc(C(=O)NCC2=CCN([C@@H]3C=CCCC3)CC2)c1	71278514	GFMDGJDOGOCTCW-LJQANCHMSA-N	321.424	3.029	30	50	DGEA	
C[C@H](NC(=O)CC#N)c1ccc(OCc2ccc(F)cc2)cc1	170598929	TVFTVTVSOXWZRA-ZDUSSCGKSA-N	312.344	3.496	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(C#CC(C)(C)O)o1	1506412218	ADZOSMSCTAOZGC-HUUCEWRRSA-N	313.397	3.137	30	50	DGEA	
Cc1cc(/C=C2/C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(C)c1O	1772493192	OFCFAZIIGMCGFO-CHHVJCJISA-N	323.304	3.380	30	50	DGEA	
N#C[C@H]1CCCN(Cc2cnn(-c3cccc(Cl)c3)c2)C1	97413340	BAUVWXSVRKIBGA-CYBMUJFWSA-N	300.793	3.261	30	50	DGEA	
C=CCn1c(SCC2(C)CSC2)nnc1-c1ccncc1	1775991191	QEGCSVRMHWFEHF-UHFFFAOYSA-N	318.471	3.371	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc3nnc(C(C)C)n3c2)N=N1	1615000536	LMDVCFBNGPJOPL-UHFFFAOYSA-N	324.388	3.147	30	50	DGEA	
Cn1ncc(C2CC2)c1/C=C/c1nc2ccccc2n1CC#N	594696602	QUMKOYJLZRNSIK-CMDGGOBGSA-N	303.369	3.341	30	50	DGEA	
Cc1ccccc1C[C@@]1(CO)CCCN(c2cc(C#N)ccn2)C1	67679151	CEZARBRYKAITKU-FQEVSTJZSA-N	321.424	3.083	30	50	DGEA	
C=C[C@@]12CC[C@@H](C1(C)C)[C@](O)(Cc1ccc(OC)cc1)C2=O	36407730	ZNNVPGNNEGFWMO-ZYSHUDEJSA-N	300.398	3.160	30	50	DGEA	
COC(=O)[C@H](CB1OC(C)(C)C(C)(C)O1)Cc1ccccc1	198145559	HXUREWBKGGLFKY-AWEZNQCLSA-N	304.195	3.111	30	50	DGEA	in-vitro
Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	1241272	ZQAVVLNUBFZDDB-CXUHLZMHSA-N	317.805	3.108	30	50	DGEA	
N#Cc1ncn(Cc2ccc(Br)cc2Cl)c1C#N	126140791	ICEJVPDTEHYVNB-UHFFFAOYSA-N	321.565	3.091	30	50	DGEA	
Cc1c(C#N)sc2ccc(NC(=O)CCc3ncc[nH]3)cc12	2325859083	NGQHOWUEKJHPAG-UHFFFAOYSA-N	310.382	3.376	30	50	DGEA	
C#CCC(CC#C)C(=O)N(C)CCCOc1ccc(Cl)cc1	225704744	QYUNUYKLNGDJBL-UHFFFAOYSA-N	317.816	3.230	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1sc(C)nc1C	328644302	ZCEZDKHWMLTPMQ-DGCLKSJQSA-N	320.418	3.342	30	50	DGEA	
Cc1cc(C)nc(CN(C)Cc2ccc(C#CCCO)cc2)c1	952964340	PKVYIAYKNRJTJE-UHFFFAOYSA-N	308.425	3.064	30	50	DGEA	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)Nc1cc(C#N)ccn1	277876022	MSKOWCYUCVGULI-SNPRPXQTSA-N	301.390	3.266	30	50	DGEA	
CC(=N\Nc1ccc(C)cc1)/C(=N/O)C(=O)Nc1ccccc1	5682904	HGFHZYAYFSOMJX-BDPPCBAMSA-N	310.357	3.252	30	50	DGEA	
CCN(CC)CCNc1oc(-c2ccccc2F)nc1C#N	1857800214	FVQXDBQSYJGSHB-UHFFFAOYSA-N	302.353	3.106	30	50	DGEA	
C/C(=N\N=C\C=C\c1ccco1)C1C(=O)c2ccccc2C1=O	100644392	JSUHDNZIIANIGS-LHOGFZACSA-N	306.321	3.435	30	50	DGEA	
C=CCOc1ccccc1CN(CC)Cc1ccc(CO)o1	55369147	YBWWMBMBUDULCA-UHFFFAOYSA-N	301.386	3.359	30	50	DGEA	
Cc1cc(S(C)(=O)=O)ccc1NCc1ccc(F)c(C#N)c1	124498932	ULEKWZTYRBLRQP-UHFFFAOYSA-N	318.373	3.021	30	50	DGEA	
Cc1ccsc1C=Nn1c(S)nnc1-c1ccccc1	239038861	FCCYXZBUCJATNI-UHFFFAOYSA-N	300.412	3.486	30	50	DGEA	
Cn1nccc1CC/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328612571	PFKVHEACKFFBEL-CRAIPNDOSA-N	313.401	3.087	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@H](O)C[C@@H]1c1ccc(F)cc1	339783991	SUFGGZMIEORIQR-QZTJIDSGSA-N	314.335	3.144	30	50	DGEA	
N#CC1CC(O)(CN[C@H](CC2CC2)c2ccc(Cl)cc2)C1	2325777159	ITZWZPWNAMACBB-BLDCVEFLSA-N	304.821	3.435	30	50	DGEA	
CCn1cc(/C=C/C(=O)c2csnc2OC)c(C2CC2)n1	2325801862	YSHNHNMEUQCIBE-VOTSOKGWSA-N	303.387	3.142	30	50	DGEA	
C=CCn1nc([N+](=O)[O-])nc1Sc1cccc2cccnc12	315345	JKXBHXSUFAXBAF-UHFFFAOYSA-N	313.342	3.072	30	50	DGEA	
CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1	540846	LXVMTUSNORXONB-KRWDZBQOSA-N	322.412	3.499	30	50	DGEA	
Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1	620129	PCAJRENLLOVIFR-UHFFFAOYSA-N	307.382	3.041	30	50	DGEA	
C=C(C)CN(CC)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1	12315130	ZFGGNBZYDLOLIV-QGZVFWFLSA-N	320.477	3.230	30	50	DGEA	
O=C1SC(c2ccccc2)=C/C1=N/Nc1ccccc1C(=O)O	18153672	UUEMAXZMLSHXEE-RGEXLXHISA-N	324.361	3.467	30	50	DGEA	
CCn1cc(CN2CCN(c3ccccc3C)C[C@@H]2C)cc1C#N	72439373	USLKYVMMPDHYOF-KRWDZBQOSA-N	322.456	3.399	30	50	DGEA	
CC(C)N1CC(C)(C)N=C1[C@H](C#N)c1cnnc2ccccc12	252568987	VSRSEEBAEOQGAW-CQSZACIVSA-N	307.401	3.138	30	50	DGEA	
N#CCOc1ccc(CN2CC[C@@H]3CC[C@@]32c2cccnc2)cc1	1615570957	DSDQTAFMTPRILD-PXNSSMCTSA-N	319.408	3.495	30	50	DGEA	
C=CCN(Cc1ccccc1OC)C(=O)c1nc2ccccc2[nH]1	55414048	PJVLTUDOMZDJNC-UHFFFAOYSA-N	321.380	3.400	30	50	DGEA	
COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC	13111213	CIPRDWXPCCPSMX-KNTRCKAVSA-N	311.337	3.211	30	50	DGEA	
C=CCc1ccccc1OCCN(C)C(=O)c1cnccc1C	55071946	YFGHFUXIGZZJOM-UHFFFAOYSA-N	310.397	3.270	30	50	DGEA	
Cc1[nH]nc2c1[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2	6995451	PTZKYSSXHZXQEM-OAHLLOKOSA-N	308.385	3.314	30	50	DGEA	
C(#Cc1ccccc1)CN1CCC[C@@H]1c1nnc2n1CCCCC2	170090520	QNAXCZPHKKRHND-GOSISDBHSA-N	320.440	3.193	30	50	DGEA	
C[C@@H](NC(=O)c1ccnc(C#N)c1)c1ccc2c(c1)CCCC2	195051647	SKQGUUGTVRNFSD-CYBMUJFWSA-N	305.381	3.323	30	50	DGEA	
Cc1ccc(C(=O)/N=C(\N)Nc2nc3ccccc3s2)cc1	17029107	KQKWTYPZAJBEON-UHFFFAOYSA-N	310.382	3.172	30	50	DGEA	
CCN(CC)C(=O)C1CCN([C@@H](C)c2cccc(C#N)c2)CC1	225457302	TUSXBPQWUPVLKP-HNNXBMFYSA-N	313.445	3.200	30	50	DGEA	
CCSC1=N/C(=C\c2ccc(OC)cc2OC)C(=O)S1	4755216	DQRGSEWBNICZDK-XFFZJAGNSA-N	309.412	3.427	30	50	DGEA	
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F	9295507	UXXCTVUYVLVTST-UHFFFAOYSA-N	301.346	3.132	30	50	DGEA	
CCCn1cc(-c2cc(-c3ccoc3)c(C#N)c(N)n2)c(C)n1	71761260	LXANSLYJONZTIX-UHFFFAOYSA-N	307.357	3.377	30	50	DGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1	19087718	URAFOQWDAFPBPN-QGZVFWFLSA-N	319.360	3.451	30	50	DGEA	
CCC[C@]1(COC)CCCN1C(=O)c1ncc(C#N)cc1Cl	331321440	JZSXNRJAZAAAMV-MRXNPFEDSA-N	321.808	3.028	30	50	DGEA	
C[C@@H](OC(=O)c1cccc(C#N)n1)c1cnc2ccccc2c1	810559192	OFIOAZJTRWTRSQ-GFCCVEGCSA-N	303.321	3.419	30	50	DGEA	
COC(=O)[C@H]([C@H](c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]	4839298	GCGXBTKYDQGCMJ-SJORKVTESA-N	324.336	3.118	30	50	DGEA	
C=CCOc1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1	4866680	NZJLPIRCZFGNBC-UHFFFAOYSA-N	312.325	3.341	30	50	DGEA	
C=CCOc1ccccc1CN(CC)Cc1cnc2nccn2c1	55342044	UNPZMZHOZOLKRT-UHFFFAOYSA-N	322.412	3.316	30	50	DGEA	
CCN(CC)Cc1cccc(C(=O)Nc2ccc(C#N)nc2)c1	67908952	AENRPXIBLFMDGT-UHFFFAOYSA-N	308.385	3.047	30	50	DGEA	
C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3	477623	UENJTTGHHLSHLV-UHFFFAOYSA-N	308.428	3.158	30	50	DGEA	
C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1cccs1	4577686	ZDQWQRLWHPYAEW-GIJQJNRQSA-N	308.370	3.404	30	50	DGEA	
CCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1	19800647	ROMMXHJAMZUDBT-SFQUDFHCSA-N	305.447	3.216	30	50	DGEA	
CC1(C)OB(c2cccc(NC(=O)c3ccccc3)c2)OC1(C)C	202508820	YRVJWHIVVDYOFP-UHFFFAOYSA-N	323.201	3.238	30	50	DGEA	
N#Cc1ccc(N[C@H]2CCCn3ncnc32)cc1C(F)(F)F	267820474	XEFZKVDOLVLFOE-LBPRGKRZSA-N	307.279	3.116	30	50	DGEA	
Cn1cc(/C(O)=N/CC2CCC(C)(C)CC2)c([C@@H]2CCOC2)n1	328643860	YZXYNLZVFTZVJX-CQSZACIVSA-N	319.449	3.445	30	50	DGEA	
C=CCOc1ccccc1/C=N/N=C1C(=O)Nc2ccccc21	1775965040	RSSDQSXRTYHKRO-XDHOZWIPSA-N	305.337	3.027	30	50	DGEA	
CCN1CCN=C1NCc1ccc(-c2ccccc2C#N)cc1	2325864055	FQOIBZSMJITSGX-UHFFFAOYSA-N	304.397	3.006	30	50	DGEA	
C=Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCOCC1	390101	FRFOVUBRUIHQPK-UHFFFAOYSA-N	318.380	3.147	30	50	DGEA	
C=CCN1CCN(Cc2cccc(-c3ccco3)c2)CCC1=O	299803125	XMRSNWZJSHVBNV-UHFFFAOYSA-N	310.397	3.167	30	50	DGEA	
CO[C@@H](c1cccc(Cl)c1)c1noc(-c2cc(C#N)c[nH]2)n1	328593760	FZTVBWVCVKHVTH-ZDUSSCGKSA-N	314.732	3.326	30	50	DGEA	
CC(C)[C@@H](O)C1(C/N=C(/O)Nc2cnc3c(c2)CCCC3)CC1	329292685	BAOKZSFEKONWQL-MRXNPFEDSA-N	317.433	3.083	30	50	DGEA	
C=CC[C@@H](CC)NC(=O)Nc1ccc(NC(C)=O)cc1OC	408515838	QMJUWQUPZAAKKP-GFCCVEGCSA-N	305.378	3.130	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ccnc(-c2ccccc2)n1	903972128	VCMVJPKXKMAOFT-HOCLYGCPSA-N	309.369	3.063	30	50	DGEA	
COc1ccc(NC=C2C(=O)c3ccccc3C2=O)c(OC)c1	100252067	RIHDZDZDWOFXAW-UHFFFAOYSA-N	309.321	3.079	30	50	DGEA	
N#Cc1csc(/C=C/C(=O)c2ccc(O)c([N+](=O)[O-])c2)c1	136505380	RVHJFAUEXBHILW-DUXPYHPUSA-N	300.295	3.130	30	50	DGEA	
Cc1ccc([C@@H]2CSCCN2C(=O)c2cc(C#N)c[nH]2)cc1	177864361	JKVVNQSLWSMSPY-INIZCTEOSA-N	311.410	3.125	30	50	DGEA	
COCC(C)(C)N(Cc1ccccc1)C(=O)c1ccnc(C#N)c1	193746606	WIKBXLQKJJKKPZ-UHFFFAOYSA-N	323.396	3.021	30	50	DGEA	
O=C1C(Br)=C(Br)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	252428324	YIZZTIIEXUPTQR-AXMZGBSTSA-N	303.981	3.009	30	50	DGEA	
CC(C)(C)C[C@H](NC(=O)c1ccc(C#N)nc1)c1cccnc1	252485632	HARHZZATLMMDDA-INIZCTEOSA-N	308.385	3.256	30	50	DGEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)C[C@@H](O)[C@]12F	257358230	SHJZUHWENQCCJH-WGWJWQQSSA-N	320.404	3.150	30	50	DGEA	
CC(C)(C)c1nc(=N/C(O)=N/[C@H]2CCCc3occc32)s[nH]1	329342513	SQNZHEMMCVUCKN-JTQLQIEISA-N	320.418	3.254	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCOc3ccc(C)cc3C2)N=N1	952881515	PDFFNLQOPJTUSI-UHFFFAOYSA-N	311.385	3.072	30	50	DGEA	
CC(=O)C1=C(C)NC(=S)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1	84119	VJJHIILUGHJSKY-GXTWGEPZSA-N	304.802	3.357	30	50	DGEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)cc1	444260	HCZLIWIDIICWKB-QGZVFWFLSA-N	323.348	3.184	30	50	DGEA	
C=CCNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	4858317	LHJSQJOFZIJJIB-UHFFFAOYSA-N	306.705	3.424	30	50	DGEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	229598425	BMWSXRANLKYJBC-XJIUQZFPSA-N	300.402	3.266	30	50	DGEA	
CC#CC(=O)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21	253392325	VNEROUVWNKVJMU-ZDUSSCGKSA-N	314.385	3.466	30	50	DGEA	
Cc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-]	19757249	UFCBAVLKBWIKAS-UHFFFAOYSA-N	314.370	3.359	30	50	DGEA	
CC1(C)OB(c2ccc(C(=O)c3ccccc3)cc2)OC1(C)C	169743871	AKQXNDKEDAWVMZ-UHFFFAOYSA-N	308.186	3.217	30	50	DGEA	
Cc1cc(N2C[C@@H](C)O[C@H](C)C2)n2c(nc3ccccc32)c1C#N	135336	CDVZJOQCXTYANO-ZIAGYGMSSA-N	320.396	3.281	30	50	DGEA	
CCc1cc2c(N/N=C\c3ccc([N+](=O)[O-])o3)ncnc2s1	4697145	WGXKMFMYLGCBBM-SOFYXZRVSA-N	317.330	3.201	30	50	DGEA	
C=CCN(CC=C)C(=O)c1sc2nc(C)cc(C)c2c1N	4708772	HFASBNJCZFIDDX-UHFFFAOYSA-N	301.415	3.310	30	50	DGEA	
Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)o1	5969428	YPTYWUWKZKEODZ-LZYBPNLTSA-N	302.334	3.157	30	50	DGEA	
O=C(C[N+]1=C2SC=C(c3ccccc3)N2CC1)c1ccccc1	17180055	NUPMMZWBUBCXBZ-UHFFFAOYSA-N	321.425	3.299	30	50	DGEA	
CCNc1ncc(-c2c(C)c([C@@H]3CC3(C)C)nc(N)c2C#N)cn1	71752554	ONNXUSMGZQTOKV-ZDUSSCGKSA-N	322.416	3.246	30	50	DGEA	
C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2	101080927	CWSIRDWGYWYIEI-XYOKQWHBSA-N	313.328	3.431	30	50	DGEA	
COc1ccccc1C[C@@H]1CCCN1C(=O)c1ccc(C#N)cc1	123632025	GKGBYTHXRDINGL-SFHVURJKSA-N	320.392	3.414	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCc1c(C)nn(C)c1C	210349898	ZWFNQYWQSGHFGE-BBRMVZONSA-N	301.434	3.091	30	50	DGEA	
CCc1nn(C)cc1/C(O)=N/C[C@H]1CCCc2sc(C)nc21	328627790	NCVMRMLPSQKDNE-LLVKDONJSA-N	318.446	3.172	30	50	DGEA	
Cn1nc(N/C(O)=N/[C@@H]2CC[C@@H]3CCC[C@@H]3C2)cc1C1CC1	329494649	FJFRQQKEIYUQLF-IACUBPJLSA-N	302.422	3.592	30	50	DGEA	
O/C(=N/[C@@H]1CCOc2c(F)cccc21)c1snnc1C1CC1	329773204	HYNFGIWSESRVIK-LLVKDONJSA-N	319.361	3.383	30	50	DGEA	
COc1cccc2c1OCC[C@@H]2Nc1nc(C#N)c(Cl)s1	596111240	YVTBLHLSAPHFAF-VIFPVBQESA-N	321.789	3.612	30	50	DGEA	
C=CCC1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CCOCC1	644873128	CMVXOLYXVCBBIF-UHFFFAOYSA-N	323.776	3.350	30	50	DGEA	
Cc1ccc2[nH]c3nc(N/N=C/c4ccccc4)nnc3c2c1	4996215	ZBFBDCTXHMJZKR-VCHYOVAHSA-N	302.341	3.261	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cc(F)cc(F)c1	6820274	HUFAIMLRJGJDSG-LBPRGKRZSA-N	305.324	3.212	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C	257356280	HFFUDTLJYCHNAH-DJQWEKKZSA-N	316.441	3.016	30	50	DGEA	
C#CCCC1(CCC(=O)N2CC(C)(C)[C@@H]2c2ccncc2)N=N1	952882914	ZERRFLZWDDMORR-INIZCTEOSA-N	310.401	3.347	30	50	DGEA	
C/N=C(/S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	18207946	ZOGOKWMZPSMNOR-UHFFFAOYSA-N	304.246	3.031	30	50	DGEA	
Cc1oc(C(C)C)cc1/C(O)=N/[C@H](CCO)C1CCOCC1	330600341	HGIXTEILKCPRBL-OAHLLOKOSA-N	309.406	3.194	30	50	DGEA	
CC(C)(C)O[C@@H]1C[C@H](CNc2cc[nH]c(=N)c2C#N)C12CCC2	2325789785	MXRRQXSRMITCTJ-IUODEOHRSA-N	314.433	3.152	30	50	DGEA	
Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21	1255870	CEZIZGBLTIYKMO-INIZCTEOSA-N	308.385	3.245	30	50	DGEA	
C=CCOC(=O)c1sc(NC(=O)c2ccccc2)nc1C	2895334	JSMSEYAHRVZICS-UHFFFAOYSA-N	302.355	3.047	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	9822622	CGHFLNWGORAJNY-KGLIPLIRSA-N	317.385	3.471	30	50	DGEA	
C=CCC(=O)N1CC[C@@]2(CCCN(CCc3ccccc3)C2)C1	12708433	GOXWPKYNPKSMRM-HXUWFJFHSA-N	312.457	3.120	30	50	DGEA	
Cc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1	12843862	MXHCWDATULSUQL-QUYZQLMHSA-N	323.421	3.159	30	50	DGEA	
CCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	32786266	LZOSYCMHQXPBFU-HNNXBMFYSA-O	316.462	3.220	30	50	DGEA	endogenous,in-man
Cc1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1	175121975	DJNBSNXHHPHXIH-UHFFFAOYSA-N	310.422	3.209	30	50	DGEA	
N#C[C@@H]1CCC[C@H](Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)C1	193109368	VUWYCGWMGNQLEK-COXVUDFISA-N	313.401	3.298	30	50	DGEA	
COc1cc(SC)c(OC)cc1CN1CCC[C@H](C#N)C1	216486098	LIAJGQBZLCJCOL-GFCCVEGCSA-N	306.431	3.161	30	50	DGEA	
C=CC[C@H](CC)NC(=O)Nc1ccccc1O[C@H]1CCOC1	282099319	ZBNSVRMFDWSRST-KBPBESRZSA-N	304.390	3.331	30	50	DGEA	
OC(=Nc1nc2c(s1)CCCC2)N1CCC[C@@H]1c1ncc[nH]1	329718295	YOABDNLCNVJKRW-LLVKDONJSA-N	317.418	3.128	30	50	DGEA	
CCN(CC)Cc1cccc(NC(=O)N2CCC[C@H](C#N)C2)c1	426651381	SGZFSMFDFTXBNW-MRXNPFEDSA-N	314.433	3.296	30	50	DGEA	
C#CC[C@H](OC(=O)CCc1cncc(Br)c1)C1CC1	2325769020	ADOWIHUPMZOFQY-AWEZNQCLSA-N	322.202	3.122	30	50	DGEA	
C=CCN1C(=O)C2(OCCCO2)c2cc(CCCC)ccc21	8046778	JTCNBVSINDILSB-UHFFFAOYSA-N	301.386	3.152	30	50	DGEA	
CC1=C/C(=N\OC(=O)c2ccc(Br)cc2)C=CC1=O	12377458	WGZWPOXVVUAEKR-VBKFSLOCSA-N	320.142	3.047	30	50	DGEA	
CO/N=C/C(=O)N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1	225808270	AUNMNWCHBZHMSS-GGNJANJASA-N	301.173	3.289	30	50	DGEA	
OC(=Nc1ccc2nc[nH]c2c1)c1ccc(-n2cccc2)nc1	328597618	ICOSPIZPIPSCEU-UHFFFAOYSA-N	303.325	3.385	30	50	DGEA	
COCC[C@H](Nc1cc(C#N)ncn1)c1ccc(Cl)cc1	2325746991	MVBMXVWQSHPYKS-AWEZNQCLSA-N	302.765	3.191	30	50	DGEA	
C=CCc1cccc2cc(C(=O)NCc3ccco3)c(=O)oc12	313555	ABOYLTDHQJMEII-UHFFFAOYSA-N	309.321	3.045	30	50	DGEA	
C[C@H]1Cc2ccccc2N1C(=O)Cn1cc(C#N)c2ccccc21	4858623	HIFVOSHUCPDDLA-AWEZNQCLSA-N	315.376	3.491	30	50	DGEA	
Cc1cc(N2CCC(Nc3ccc(C#N)cc3)CC2)nc(C)n1	267376347	KTJUNGOCIKXBKH-UHFFFAOYSA-N	307.401	3.046	30	50	DGEA	
COCCC[C@@H]1CCCCN1C(=O)Nc1cccc(C#N)c1	77564695	MDSBQEJEJKNAIG-INIZCTEOSA-N	301.390	3.371	30	50	DGEA	
C=C(C)COc1ccc(NC(=O)N(C)C2(COC)CC2)cc1	97475088	ZSTPJDYNRXCPQV-UHFFFAOYSA-N	304.390	3.284	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H](C2)C3(C)C)cc1	102319387	ILSFBLISUMKQJO-DYNPQAPLSA-N	306.431	3.085	30	50	DGEA	
C=CCN(C(=O)c1cccc(-n2cccn2)n1)c1ccccc1	134418120	FNILQSIRBPWRDO-UHFFFAOYSA-N	304.353	3.100	30	50	DGEA	
N#CCC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]8[C@H]9[C@H]([C@H]1[C@@H]4[C@@H]9[C@H]56)[C@@H]([C@H]87)[C@@H]32	257355331	AHGBASBHMMGEBG-ZVWMQBJXSA-N	313.444	3.134	30	50	DGEA	
Cc1cc(Br)cc(C(=O)NC2(C#N)CCCC2)c1	124249761	BHVWUKQRXZXARR-UHFFFAOYSA-N	307.191	3.324	30	50	DGEA	
CC1=C2C=C[C@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O	4759970	CHXMDDINELXENP-RQSMKKHOSA-N	316.441	3.016	30	50	DGEA	
CC(C)(C#N)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	170725621	YVGQEWWFVZTGRG-UHFFFAOYSA-N	324.262	3.244	30	50	DGEA	
CCO[C@@H]1C[C@H](Nc2nc(SC)ncc2C#N)C12CCCC2	225821519	FWZDTJJKBGWCRT-QWHCGFSZSA-N	318.446	3.220	30	50	DGEA	
N#Cc1cccc(C(=O)Nc2ccc(Nc3ncccn3)cc2)c1	408514864	XCRUSZHTHSKAFR-UHFFFAOYSA-N	315.336	3.344	30	50	DGEA	
C[C@H](C(=O)N[C@H]1C[C@H](c2ccc(C#N)cc2)C1)c1cccnc1	2325784132	BWJUELFEHDPBNJ-KKXDTOCCSA-N	305.381	3.119	30	50	DGEA	
C=CCn1c(NC(=O)COc2ccccc2)nc2ccccc21	4941633	LSWAUQZLSQSBAB-UHFFFAOYSA-N	307.353	3.240	30	50	DGEA	
C=CC[C@]1(CO)CCCN(C(=O)C2(c3ccccc3F)CC2)C1	91943218	YSURJYIHTANQSP-SFHVURJKSA-N	317.404	3.035	30	50	DGEA	
CC1(C)OB(c2ccc(Cl)cc2CN2CCCC2)OC1(C)C	169956010	NPQAISVFOGPJDE-UHFFFAOYSA-N	321.657	3.235	30	50	DGEA	
N#CCc1ccc(NC(=O)c2cc(Cl)cc(F)c2N)cc1	253423061	FPWPXXPSHAMLFE-UHFFFAOYSA-N	303.724	3.380	30	50	DGEA	
O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1	570998	QONFYXBWZXAGKU-UHFFFAOYSA-N	317.300	3.208	30	50	DGEA	
COc1cccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)c1	5683892	LCLRUXKTTFQDSZ-UHFFFAOYSA-N	319.384	3.236	30	50	DGEA	
CCCN(CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)O)c1	55269914	GKBJHPCSRJELGN-UHFFFAOYSA-N	323.392	3.354	30	50	DGEA	
CN1CCN(/C(S)=N\c2ccc(Cl)cc2Cl)CC1	56700625	WXGHBBKTJRUYQL-UHFFFAOYSA-N	304.246	3.158	30	50	DGEA	
CCOc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1	100887072	IGWDSCGGTZYQDG-LICLKQGHSA-N	316.313	3.381	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC(=O)N2	105227689	IRHRXMLIAVVPHC-CFRSGVNKSA-N	301.430	3.387	30	50	DGEA	
Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCC1=CCCCC1	328635136	UOEAXWWMSPQZJB-GDBMZVCRSA-N	303.406	3.345	30	50	DGEA	
CCN1CC[C@@H](N(C)C(O)=Nc2cccc(C#N)c2C)C[C@@H]1C	331207640	VCHRGUNTOKSQKL-XJKSGUPXSA-N	314.433	3.217	30	50	DGEA	
CN1C(=C2C=C(Br)C=CC2=O)N(C)c2ccccc21	334157249	GHIMEOQJIKWNNE-UHFFFAOYSA-N	317.186	3.202	30	50	DGEA	
N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@H](c2nc[nH]n2)C1	371271867	WXIMOIWUDMZWAT-JTQLQIEISA-N	321.306	3.079	30	50	DGEA	
CN(Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCOC(C)(C)C1	823668487	XNPBBRYPWSAPIO-AWEZNQCLSA-N	321.486	3.260	30	50	DGEA	
CC1(C)CC(=O)c2sc(/N=C(\O)CN3CCCCC3)nc2C1	19788934	DNASLETXEFMKKW-UHFFFAOYSA-N	321.446	3.372	30	50	DGEA	
CCC[C@H](C#N)N(C)S(=O)(=O)c1ccccc1C(C)(C)C	225394753	FPDVPLVRFAFBCT-CYBMUJFWSA-N	308.447	3.297	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)O[C@@H](C)c1cccc(NC(C)=O)c1	225620211	MSYSLGFQSRHGJH-JCURWCKSSA-N	317.385	3.230	30	50	DGEA	
CC(C)(CC(=O)c1ccccc1)C/C(O)=N/[C@@H]1CC[S@](=O)C1	328597008	CKCRKBDNMAAAAT-PEBXRYMYSA-N	321.442	3.153	30	50	DGEA	
N#Cc1ccccc1-c1ccc(C(=O)NC[C@@H]2CCCOC2)cc1	426445691	XAXVKSBQIWLXDV-HNNXBMFYSA-N	320.392	3.382	30	50	DGEA	
Cc1cc(N2CCC(CCn3cccn3)CC2)nc(C)c1C#N	2356135116	QDNJZYYANVDKFK-UHFFFAOYSA-N	309.417	3.073	30	50	DGEA	
O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccccc1	5874154	WCEKRSVNEBIMGF-WUKNDPDISA-N	301.367	3.133	30	50	DGEA	
C=CC[C@]1(CO)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1	91768900	FMUMUJXPZLQFPH-INIZCTEOSA-N	311.784	3.270	30	50	DGEA	
COc1ccc(CCNC(C)=C2C(=O)c3ccccc3C2=O)cc1	100557883	RFBUZZGYLAQZPC-UHFFFAOYSA-N	321.376	3.181	30	50	DGEA	
CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(N)cc21	201291613	JXJGYJIBRHVUFN-UHFFFAOYSA-N	300.211	3.104	30	50	DGEA	
Cc1nc(C(C)(C)/N=C(/O)c2c(C)nn(C)c2C)sc1C	330391614	HZEDSIZOGPLZHV-UHFFFAOYSA-N	306.435	3.350	30	50	DGEA	
N#Cc1cc(CN2C[C@@H](O)C[C@H]2c2cccc(F)c2)ccc1F	343696567	YGHDCSBGDVFMOJ-WMZOPIPTSA-N	314.335	3.144	30	50	DGEA	
C#CCNC(=O)C1CCN([C@@H](C)c2cccc3ccccc23)CC1	491153576	AYDRUWIMZHKUGJ-INIZCTEOSA-N	320.436	3.362	30	50	DGEA	
Cc1ccc(C[C@H](N)B2O[C@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	526054722	HUWSDUBJNJNWHT-WSRJKRBPSA-N	313.250	3.132	30	50	DGEA	
Cc1ccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C#N)cc32)cc1	1384547	WAKAFONDADPOIZ-SFHVURJKSA-N	317.392	3.382	30	50	DGEA	
N#Cc1ccnc(N2CCC(CO)(CCc3ccccc3)CC2)c1	67726622	IVWTYWDOJGURLE-UHFFFAOYSA-N	321.424	3.165	30	50	DGEA	
N#Cc1c[nH]c(-c2nc(COc3ccc(Cl)cc3)no2)c1	356016508	YOIHSYSNBGLPQQ-UHFFFAOYSA-N	300.705	3.169	30	50	DGEA	
Cc1c(CN(C)Cc2ccc(-c3ccccc3C#N)o2)cnn1C	71753332	HVMGKKKREAVJMV-UHFFFAOYSA-N	320.396	3.492	30	50	DGEA	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2cccc3cccnc23)c1	34105671	YACSVNGBGBJTJA-VCHYOVAHSA-N	308.297	3.295	30	50	DGEA	
Cn1c(NC(=O)C2(C#N)CCCC2)nc2c(Cl)cccc21	184428356	QDRNTGAQTCRKEQ-UHFFFAOYSA-N	302.765	3.249	30	50	DGEA	
O=c1oc2ccccc2c(O)c1/C=N/c1nc2ccccc2o1	828414771	GPWGOAIRZLIRNU-GIJQJNRQSA-N	306.277	3.390	30	50	DGEA	
C#CCOc1cc(CNc2ncnc3ccccc23)ccc1OC	170614827	RGICIRNPPXMKGX-UHFFFAOYSA-N	319.364	3.263	30	50	DGEA	
CCC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1	5952182	LSANYFLCSRIEIR-SNVBAGLBSA-N	320.414	3.328	30	50	DGEA	
N#Cc1c(N2CCOC3(CCCCCC3)C2)nc2ccccn12	302191327	QZYHSGIUISZPJP-UHFFFAOYSA-N	310.401	3.136	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@](CO)(CCc3ccccc3)C2)c1	67562719	OYGQLQXDBSMPSN-FQEVSTJZSA-N	321.424	3.165	30	50	DGEA	
CCOC(=O)[C@@H](C#N)[C@]1(c2ccccc2)CCOC(C)(C)C1	206888	FDKXEKYTWINJRU-CRAIPNDOSA-N	301.386	3.216	30	50	DGEA	
CCn1c(C)cc2cc(NC(=O)c3cc(C#N)cn3C)ccc21	952972041	HGZDPIAHEUOILY-UHFFFAOYSA-N	306.369	3.432	30	50	DGEA	
N#C[C@@H]1CC[C@H](N2CCC[C@H](c3n[nH]c(-c4ccccc4)n3)C2)C1	328830132	KKNMMNLQXBIRAE-PVAVHDDUSA-N	321.428	3.343	30	50	DGEA	
O=C(O)C[C@H]1S/C(=N/c2cccc(C(F)(F)F)c2)N=C1O	2826683	XVSSTWNZHSPTGO-MRVPVSSYSA-N	318.276	3.240	30	50	DGEA	
Cc1ccc(/C(N)=N/OC(=O)c2ccc(C)cc2Cl)cc1	4682701	VGWZLJJPLHKPFP-UHFFFAOYSA-N	302.761	3.434	30	50	DGEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=CC[C@H]23)cc1	17054724	RUJXQYGKFDZVAC-HEQZILHFSA-N	318.442	3.214	30	50	DGEA	
CN(C)c1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cn1	215353921	UGZRMXBICGJSJO-UHFFFAOYSA-N	320.440	3.205	30	50	DGEA	
C/C(=C\C(=O)Nc1cnn(CC#N)c1)c1cccc(Cl)c1	221833460	BVERZSRZBCTACE-YRNVUSSQSA-N	300.749	3.102	30	50	DGEA	
Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O	471967	BCCDETHIPAUGJT-UHFFFAOYSA-N	307.378	3.097	30	50	DGEA	
Fc1ccc(-c2nnc(S)n2/N=C/c2ccccc2F)cc1	5998088	UBFDXJWGXUZQBB-GIJQJNRQSA-N	316.336	3.394	30	50	DGEA	
C=CCNc1ncnc2sc(C(=O)N[C@H](C)CC)c(C)c12	15003915	JLJLTQBHVVFJDG-SECBINFHSA-N	304.419	3.126	30	50	DGEA	
CC(C)Cc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)s1	72168447	JSVDHUXLZFEZOM-UHFFFAOYSA-N	312.442	3.108	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)c(N2CC[C@@](O)(C(F)(F)F)C2)c1	170083626	VNTLEXZOTFGTIU-NSHDSACASA-N	324.224	3.081	30	50	DGEA	
CC(C)(C)OC(=O)[C@@H]1[C@@H](CN(CC#N)C2CCCC2)C1(C)C	170616049	NMFVTFFTTKYTFS-CABCVRRESA-N	306.450	3.368	30	50	DGEA	
C=C(C)[C@H](NC(=O)N[C@H]1CCCOCC1)c1ccc(F)c(F)c1	185459575	WSKPEWGGRYDVEG-BBRMVZONSA-N	324.371	3.450	30	50	DGEA	
CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2/N=C(/O)C2=CCCC2)nn1	328605677	ORTCDZHJSJIONC-UONOGXRCSA-N	318.421	3.056	30	50	DGEA	
C/C(Cn1nnc2ccccc21)=N\OC(=O)Nc1ccccc1	4802434	RNUDVIUOUTVBNL-XDHOZWIPSA-N	309.329	3.056	30	50	DGEA	
CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1	4904663	MNQXOHXCUUCAFJ-WEVVVXLNSA-N	309.365	3.420	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	9822628	CGHFLNWGORAJNY-KBPBESRZSA-N	317.385	3.471	30	50	DGEA	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12	896228	LOUPRKONTZGTKE-UYVJDWJCSA-N	324.424	3.173	30	50	DGEA	in-vitro
C=C[C@@](C)(CCOC)C(=O)N1CCC[C@@H](c2ccncc2)CC1	1616037226	CWOZDXIFVJYRPN-APWZRJJASA-N	316.445	3.407	30	50	DGEA	
C=C[C@@H](CC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1	262278235	ZAPGFSIHQHTDBR-JEYLPNPQSA-N	301.386	3.106	30	50	DGEA	
C[C@H]1CN(c2oc(/C=C/c3cccs3)nc2C#N)C[C@H](C)O1	4867974	LSAQEJONECZWTM-WTIVYXKASA-N	315.398	3.392	30	50	DGEA	
Cc1ccc(C#N)c(N2CCC[C@H](N(C)Cc3ccccc3)C2)n1	72141949	NLHQDYAMRNRWDB-IBGZPJMESA-N	320.440	3.363	30	50	DGEA	
COCc1ccc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)o1	96180626	GRMNVVJSEUWERS-UHFFFAOYSA-N	324.380	3.124	30	50	DGEA	
C#CCOc1ccccc1NC(=O)N1CCSCC[C@@H]1C	225403682	XLARFCGDLZGERH-ZDUSSCGKSA-N	304.415	3.058	30	50	DGEA	
CC(C)N1CC(C)(C)N=C1[C@@H](C#N)c1cnnc2ccccc12	252568986	VSRSEEBAEOQGAW-AWEZNQCLSA-N	307.401	3.138	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@H](O)C[C@H]1c1ccc(F)cc1	339788280	MZGJZJRMETXUSH-DYVFJYSZSA-N	300.308	3.149	30	50	DGEA	
COc1cncc(-c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)c1	426492821	NZVXDWYVIWCFSZ-AWEZNQCLSA-N	321.380	3.133	30	50	DGEA	
CC(C)(C)c1cc(/C=N/n2cnnc2)cc(C(C)(C)C)c1O	198174	FLAUATAHGUNGOJ-AWQFTUOYSA-N	300.406	3.461	30	50	DGEA	
C=CCN(Cc1ccccc1OCC)C(=O)CCn1cccc1	55403493	KFTJLOTXGQFWRF-UHFFFAOYSA-N	312.413	3.492	30	50	DGEA	
CCn1cc(CN2CCC[C@H]2c2nc(C(C)C)no2)cc1C#N	77299917	CPBOKURHHNPQMG-HNNXBMFYSA-N	313.405	3.223	30	50	DGEA	
N#Cc1csc(CN2CCC[C@H](c3nnc4ccccn34)C2)c1	179781030	LLQDESMBQCKJFG-AWEZNQCLSA-N	323.425	3.042	30	50	DGEA	
C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@@H](C(=O)O)C1	630293198	MESYRRXRKHACLO-IAGOWNOFSA-N	315.413	3.482	30	50	DGEA	
C=CCN(Cc1ccc(C)s1)C(=O)[C@H](CC(C)C)NC(C)=O	820466590	ZTKXWZCSCCGECK-INIZCTEOSA-N	322.474	3.122	30	50	DGEA	
C[C@H](C(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1)c1nccs1	2325804808	RUEQNZKFJAVTGT-CFVMTHIKSA-N	311.410	3.012	30	50	DGEA	
Oc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1O	5995982	JXNGUKOQXYTAHV-CXUHLZMHSA-N	318.402	3.282	30	50	DGEA	
CC(C)/N=C1\S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1C(C)C	6324969	RIUKDNYWHXYXIC-XBOVJTPTSA-N	323.374	3.277	30	50	DGEA	
C=CCNc1ccccc1C(=O)NCCCC[C@@H]1CCCO1	65398320	FFTFJGOUIWDEHU-OAHLLOKOSA-N	302.418	3.364	30	50	DGEA	
COc1ccc([C@H](C#N)N2CCO[C@@H](c3ccccc3)C2)cc1O	170594279	OFORMKKGLOSJEU-QFBILLFUSA-N	324.380	3.039	30	50	DGEA	
CC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC1(C#N)CC1	225810573	ZDCMVUWNNAGWFY-LBPRGKRZSA-N	310.319	3.446	30	50	DGEA	
C=CC[C@@H](C(=O)N(C)Cc1csnc1OC)c1ccccc1	1338368941	LXPKEDHAJUHYCW-OAHLLOKOSA-N	316.426	3.470	30	50	DGEA	
COc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1OC	94474	IOUFGDIGTMVGHD-SDNWHVSQSA-N	309.321	3.048	30	50	DGEA	biogenic
CCOC(=O)Cc1csc(N/N=C/c2ccc(Cl)cc2)n1	3865369	ZOLVVOAWGVGXDU-LZYBPNLTSA-N	323.805	3.348	30	50	DGEA	
COCc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OC	19841266	HHQIQDVVFDZTTB-UHFFFAOYSA-N	323.396	3.236	30	50	DGEA	
N#CCN[C@@H](Cc1ccccn1)c1ccc(Br)cc1	170608625	KGDKMSWDXGAJMF-HNNXBMFYSA-N	316.202	3.241	30	50	DGEA	
CCSc1ccc(C(=O)N2CCCC(C)(C)[C@H]2C#N)cn1	225495122	BIDHBRKIKZLUBE-CYBMUJFWSA-N	303.431	3.348	30	50	DGEA	
COC(=O)c1sc(NC(=O)C2CCCCC2)c(C#N)c1C	433800	SAMBPQGRTSEEIH-UHFFFAOYSA-N	306.387	3.234	30	50	DGEA	
N#Cc1cc(F)c(C(=O)NCCOC2CCCCCC2)c(F)c1	119219561	GPFQAQNBIBAGIT-UHFFFAOYSA-N	322.355	3.306	30	50	DGEA	
C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257357399	NTXUQUJELIYORY-IVJAHPGJSA-N	318.457	3.240	30	50	DGEA	
CN=[S@@](C)(=O)c1cccc(N=C(O)c2nc(C)sc2C)c1	328599770	UBQMMWMSJABLDT-NRFANRHFSA-N	323.443	3.483	30	50	DGEA	
CC[C@H](C)n1ncc(N=C(O)Nc2cc([C@@H]3C[C@H]3C)[nH]n2)c1C	330241401	FRBHXGCRPLWZGR-JFGNBEQYSA-N	316.409	3.667	30	50	DGEA	
CC1(C)CN(C[C@H](C#N)CCC#N)C[C@]2(C[C@@H]3CC[C@H]2C3)O1	369610286	ZTHJZDMRLWWFBT-CVYDXHPNSA-N	301.434	3.100	30	50	DGEA	
CC[C@H](CC#N)N[C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1	400978787	UBXHFGUEEUGSNN-KLHDSHLOSA-N	321.465	3.304	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(N(C)C)cc2)N=N1	952883137	UQBNEFQZBDKRIT-AWEZNQCLSA-N	312.417	3.286	30	50	DGEA	
COC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SCC1=O	1413120	ZLIINQVFQNYJIM-UHFFFAOYSA-N	318.181	3.106	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1	100433111	ZVZCTQCKGUXPFU-OAHLLOKOSA-N	317.410	3.279	30	50	DGEA	
C#CC[C@@H](OC(=O)c1ccc(-n2ccnc2)cc1)c1ccccn1	170591946	DEIMFCLQHAWNKV-GOSISDBHSA-N	317.348	3.189	30	50	DGEA	
N#Cc1cccnc1N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1	225519789	PXQXPAIATCXMFO-NSHDSACASA-N	321.306	3.079	30	50	DGEA	
Cc1nc(C/N=C(/O)Nc2cn(C)nc2C(C)C)sc1C	331253984	WFYXDEAABGFEJT-UHFFFAOYSA-N	307.423	3.143	30	50	DGEA	
Cc1ncn(-c2ccc(NC(=O)c3ccnc(C#N)c3)cc2)c1C	360946644	UYONJUSNVDUQBZ-UHFFFAOYSA-N	317.352	3.008	30	50	DGEA	
CC[C@H](C#N)N(C)C(=O)c1ccc(-c2noc(C(F)F)n2)cc1	594086760	BOKIEVBFCRRCBY-LLVKDONJSA-N	320.299	3.048	30	50	DGEA	
C=C(CN(C)C)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1	798281986	BEIMNLOHBANSAV-HXUWFJFHSA-N	320.436	3.279	30	50	DGEA	
Cc1cccc(/C=N/N/C(=N\c2ccccc2)c2ccccn2)n1	6886915	MLNVEDUUVHOZSV-KGENOOAVSA-N	315.380	3.487	30	50	DGEA	
Cc1ccc(CS(=O)(=O)Nc2ccc(CC#N)cc2)cc1	23114619	PGPMSGCXUNFUHO-UHFFFAOYSA-N	300.383	3.003	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H](C[C@@H]2C)C3(C)C)cc1	43763110	QLVLAGMRQQWZCD-RTZSLPPMSA-N	320.458	3.331	30	50	DGEA	
CC[C@@H](CO)N(Cc1ccc(F)cc1)Cc1ccc(C#N)cc1	55271317	BOWBLDSQDMJOSQ-IBGZPJMESA-N	312.388	3.470	30	50	DGEA	
C#CCN(CC=C)C(=O)c1ccc([C@H](C)N2CCCCC2)o1	55358022	AGLLMKCGLLYZNP-HNNXBMFYSA-N	300.402	3.088	30	50	DGEA	
COc1ccc(C=NNC2=NN=C(c3ccccc3)CS2)cc1	252677991	CEIZEMPHONYJIZ-UHFFFAOYSA-N	324.409	3.126	30	50	DGEA	
CC1(C)OB(c2ccc(N3CCCCC3)cc2F)OC1(C)C	255189265	OSSWMXXCRYBDCH-UHFFFAOYSA-N	305.202	3.115	30	50	DGEA	
CC[C@H](C)n1nc(N/C(O)=N/Cc2nc(C)c(C)s2)cc1C	330676661	ARLOOGFFXXFWSM-VIFPVBQESA-N	321.450	3.762	30	50	DGEA	
CCCCCCCS(=O)(=O)Nc1ccc2ncnc(O)c2c1	1615587515	GGNUPYCAAXWGOV-UHFFFAOYSA-N	323.418	3.048	30	50	DGEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2ccc(F)cc2C#N)C1	1775959010	AVRUGWAWGGYMTF-ZBFHGGJFSA-N	314.364	3.004	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cncc3ccc(F)cc23)N=N1	2325891434	GNCHYVLBYGEDPH-UHFFFAOYSA-N	310.332	3.069	30	50	DGEA	
C=C(C)CN1CCN(c2ncnc3sc(C)c(C)c23)CC1	6760309	FCHUHPSTQPUADE-UHFFFAOYSA-N	302.447	3.006	30	50	DGEA	
CC[C@@]1(C)CN(C(=O)N[C@H](CCC#N)c2ccccc2)CCO1	188222701	FNVNCIOGXDHCND-AEFFLSMTSA-N	315.417	3.242	30	50	DGEA	
O=C1C(Br)=C(Br)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	169615692	YIZZTIIEXUPTQR-ZTYPAOSTSA-N	303.981	3.009	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2cccn2-c2ccccc2)C1=O	4687731	KHWDOLSUMBFKLT-NTCAYCPXSA-N	308.362	3.147	30	50	DGEA	
Cc1ccccc1/C=C/C(=O)c1sc(NC(N)=S)nc1C	5711505	GVSSFXWLJUBUKL-BQYQJAHWSA-N	317.439	3.312	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/c2cccnc2)c(C(F)(F)F)c1	5945141	SPKAKZOYSQMIQZ-QGMBQPNBSA-N	310.235	3.455	30	50	DGEA	
COc1ccccc1N[C@@H]1C(=O)C=C[C@H]1Nc1ccccc1OC	478067	XTNNNRVQNQLSRQ-BEFAXECRSA-N	324.380	3.104	30	50	DGEA	
COC(=O)[C@H]([C@@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]	2854314	XHMIIVKCSKHNFX-IRXDYDNUSA-N	324.336	3.118	30	50	DGEA	
C#CCCC1(CCNC(=O)c2ncoc2-c2ccc(C)cc2)N=N1	1875381256	OOQLCFOVJFZBTG-UHFFFAOYSA-N	322.368	3.345	30	50	DGEA	
N#Cc1ccc(F)c(C(=O)NCC[C@H]2CCOc3ccccc32)c1	2325781752	HFJJYWKSOFZOQQ-AWEZNQCLSA-N	324.355	3.384	30	50	DGEA	
COc1ccc(/C(C)=N\N2CCN(c3ccccc3)CC2)cc1	136581	ZQEMBXJMDHDQRH-SILNSSARSA-N	309.413	3.241	30	50	DGEA	
Cc1ccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)cc1	2210605	CUDZJQWVYCIQIR-HNNXBMFYSA-N	306.390	3.121	30	50	DGEA	
C/C(=N\S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(O)cc1	4707434	KFTKSESRTMRLCH-UHFFFAOYSA-N	324.789	3.265	30	50	DGEA	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C)c1C#N	156108646	POROFRXIJCJSLL-UHFFFAOYSA-N	312.394	3.248	30	50	DGEA	
CC1(C)OB(c2ccc(CNC3CCCC3)cc2F)OC1(C)C	169936646	YZPQHQOUWYTWJZ-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	
C#CCCCC(=O)N(Cc1ccncc1)c1cccc(C#C)c1	193554879	OKAKGIWUPSEELK-UHFFFAOYSA-N	302.377	3.400	30	50	DGEA	
C[C@@H](N[C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1	330440774	PYMGMKPJOKZKDN-PBHICJAKSA-N	313.445	3.246	30	50	DGEA	
COC(=O)c1ccc([C@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)cc1	642815009	RFXMYRFJZANTGE-KGLIPLIRSA-N	302.179	3.423	30	50	DGEA	
C#CCCC1(CCC(=O)NC2(c3ccc(OC)cc3)CC2)N=N1	952879204	BPFDKIKRDZMGHT-UHFFFAOYSA-N	311.385	3.156	30	50	DGEA	
C=C(C)CC(=O)N1CCC[C@H](Cn2cc(-c3ccccc3)nn2)C1	1875323579	MNDIRNUIURBMLA-INIZCTEOSA-N	324.428	3.150	30	50	DGEA	
Cc1cnn(C2CCN(C(=O)[C@H](C)c3cccc(C#N)c3)CC2)c1	2325737080	XHQPJDZAFDZNKZ-OAHLLOKOSA-N	322.412	3.030	30	50	DGEA	
O=C(C[N+]1=C(c2ccccc2)c2cccn2CC1)c1ccccc1	2171836	PZYYAGNMFFIMIK-UHFFFAOYSA-N	315.396	3.235	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/C=C\c3ccco3)CC2)cc1	15745824	KAIZNBGVGBCMFQ-XGGNUDQQSA-N	309.413	3.405	30	50	DGEA	
C=CCC1(CC=C)CCCN1C(=O)c1nc(O)nc2ccccc12	67790732	QNPSTOIXFZVPST-UHFFFAOYSA-N	323.396	3.462	30	50	DGEA	
C=CCn1c(S[C@@H]2CCOC2)nnc1-c1ccc(OC)cc1	188249350	OQGMCXMNHBUMFW-CQSZACIVSA-N	317.414	3.021	30	50	DGEA	
N#Cc1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2	568455	KYAIBRPNTFZKOO-UHFFFAOYSA-N	312.350	3.089	30	50	DGEA	
COc1ccccc1[C@@H]1CC(=O)OC2=C1C(=O)CC(C)(C)C2	1422964	WNFKESSHMUNIRA-LBPRGKRZSA-N	300.354	3.369	30	50	DGEA	
Fc1ccccc1-c1nnc(S)n1/N=C/c1cccs1	5998638	MRQIVFYUZSEULM-OVCLIPMQSA-N	304.375	3.317	30	50	DGEA	
COc1ccc(/C(N)=N/OC(=O)CCC2CCCCC2)cc1	16193400	MVDQNPQANAIISP-UHFFFAOYSA-N	304.390	3.219	30	50	DGEA	
C=CC[C@@H](C(=O)N1CC[C@@H](c2cnccn2)C1)c1ccccc1	952995783	YSJHIWAVXUECSX-IAGOWNOFSA-N	307.397	3.152	30	50	DGEA	
C=C(C)[C@@H](Sc1nnc(-c2ccccc2C)n1C)C(=O)OC	1615571248	HJRVNPLYZKGYIP-CYBMUJFWSA-N	317.414	3.000	30	50	DGEA	
CCOc1ccc(C(=O)C[n+]2ccc(C(F)(F)F)cc2)cc1	5593042	HKLDGXIMBQLVPX-UHFFFAOYSA-N	310.295	3.275	30	50	DGEA	
C=C(C)CN(C)C(=O)c1coc(COc2ccccc2F)n1	11956500	LMMSMGNQLOKALM-UHFFFAOYSA-N	304.321	3.041	30	50	DGEA	
COc1ccccc1-c1ncc(B2OC(C)(C)C(C)(C)O2)s1	169906782	UWCKLDCVBFPYFG-UHFFFAOYSA-N	317.219	3.118	30	50	DGEA	
CC(=NO)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1	245240417	RGJKJBBJEZWOHG-UHFFFAOYSA-N	300.358	3.139	30	50	DGEA	
Cc1nnc(N2CC[C@@](C)(c3ccc(F)cc3)C2)c(C#N)c1C	373645263	RAOVXIPBCVBTEI-GOSISDBHSA-N	310.376	3.272	30	50	DGEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1	45599	AWYRBHYJLJBZST-UHFFFAOYSA-N	301.353	3.416	30	50	DGEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OC	348818	LUMDPXXCOXMGKB-UHFFFAOYSA-N	324.332	3.175	30	50	DGEA	
O=C(Nc1ccccc1)OCC#CCOC(=O)Nc1ccccc1	1691156	RULCWOHYYYFGED-UHFFFAOYSA-N	324.336	3.487	30	50	DGEA	
COc1ccccc1[C@H]1C[C@@H](C(F)F)n2ncc(C#N)c2N1	2785002	RDENDGCXKXFYSL-NEPJUHHUSA-N	304.300	3.126	30	50	DGEA	
CCN(CC)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(O)c1	109185865	AJFXXOJYMYRVJK-YBFXNURJSA-N	324.384	3.159	30	50	DGEA	
Cc1cscc1C/N=C(/O)N1CCC[C@H]1Cn1ccnc1C	328588010	LUDAFTAOCJIZDA-HNNXBMFYSA-N	318.446	3.140	30	50	DGEA	
C[C@@H]1OCCN(C(=O)CC2(C#N)CCCCC2)[C@@H]1C(F)(F)F	598890049	JLYWOTYEQRFXRW-AAEUAGOBSA-N	318.339	3.029	30	50	DGEA	
C=CC(=O)Nc1cc(NC(=O)C(C#N)(CC)CC)ccc1F	859942476	UOLNQOGWPGCYNU-UHFFFAOYSA-N	303.337	3.219	30	50	DGEA	
CC[C@@H](NC[C@@H](CCO)c1ccccc1)c1cccc(C#N)c1O	863983348	GGDZIHVGTWTYLA-IEBWSBKVSA-N	324.424	3.471	30	50	DGEA	
C#CCCC1(CCNC(=O)c2cnn(C3CCCC3)c2C)N=N1	2325890936	DWRWPYZNWQKBJQ-UHFFFAOYSA-N	313.405	3.002	30	50	DGEA	
Sc1nnc(-c2cccnc2)n1/N=C/c1cccc(Cl)c1	5996173	VMPWPWWQWIPUGO-CAOOACKPSA-N	315.789	3.164	30	50	DGEA	
Cc1nn(C)cc1/C=C/C(=O)c1ccc(Br)s1	6527176	SAWXWMJXJZTVSY-ONEGZZNKSA-N	311.204	3.449	30	50	DGEA	
Cc1cncc(NC2CCN(Cc3ccc(C#N)cc3)CC2)c1	183190772	LHELKKUHYHMSFM-UHFFFAOYSA-N	306.413	3.338	30	50	DGEA	
N#Cc1ccnc(NCc2ccc(N3CCCCCC3)nc2)c1	283529241	KZFBDCSRFGIZBA-UHFFFAOYSA-N	307.401	3.341	30	50	DGEA	
C[C@H](CC#N)NC(=O)C1(N(C)C)CCC(c2ccccc2)CC1	408517954	QKKPJKTUEMUPFK-LSJNQWAISA-N	313.445	3.063	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)/C=C/c1cc(CO)cs1	952961386	UVPHPECNFKRFCJ-UKQHYNNHSA-N	303.427	3.375	30	50	DGEA	
COc1ccc(C(=O)/C=C\NCc2ccc([N+](=O)[O-])cc2)cc1	2325809488	AUHNEAYTBHMDET-KHPPLWFESA-N	312.325	3.090	30	50	DGEA	
C=C(COc1ccc(Br)cc1C(=O)CC)C(=O)O	2325860607	NEDTYRYXWJQGDE-UHFFFAOYSA-N	313.147	3.061	30	50	DGEA	
C#CCCC1(CCN2CCC[C@H](C(=O)OC(C)(C)C)C2)N=N1	2325891898	AFQOOMJQYUHPTQ-AWEZNQCLSA-N	305.422	3.006	30	50	DGEA	
C=CCOc1cc(Br)c(C(=O)O)cc1OCC	2113888	JFRDAOFNMVESRY-UHFFFAOYSA-N	301.136	3.111	30	50	DGEA	
C=CCNc1nc(Cl)nc(Nc2ccc(OCC)cc2)n1	2474605	ALVABPQDZGFRKZ-UHFFFAOYSA-N	305.769	3.265	30	50	DGEA	
C=CCSc1nc(=O)c2c3c(sc2[nH]1)COC(C)(C)C3	8742592	DEASUEAVYFGEIY-UHFFFAOYSA-N	308.428	3.114	30	50	DGEA	
C=CCN(Cc1ccccc1Cl)C(=O)c1cnn(CC)c1	55060681	AEWROTJVCMGGKR-UHFFFAOYSA-N	303.793	3.385	30	50	DGEA	
CC1(C)OB(c2ccc(NC3CCCCC3)nc2)OC1(C)C	169745787	OUNIDPZAEODMBT-UHFFFAOYSA-N	302.227	3.125	30	50	DGEA	in-vitro
CCc1ccc([C@H](c2cccnc2)N(CC)C(=O)CC#N)cc1	170598992	TWNKRZCKSMVYGV-LJQANCHMSA-N	307.397	3.496	30	50	DGEA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC=C1B1OC(C)(C)C(C)(C)O1	204483444	QJCSWGSRGIUZJP-GFCCVEGCSA-N	323.242	3.431	30	50	DGEA	
N#CCc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1	34391	YKEOGRYFXYDJFL-UHFFFAOYSA-N	306.365	3.259	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)s1	228834	UAYKWJVPIZXBGS-INIZCTEOSA-N	317.410	3.197	30	50	DGEA	
C=CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	4842224	FVAITFJSGXDFBI-UHFFFAOYSA-N	316.445	3.290	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	9822635	CGHFLNWGORAJNY-ZIAGYGMSSA-N	317.385	3.471	30	50	DGEA	
CC1(C)OB(CCCOc2ccc([N+](=O)[O-])cc2)OC1(C)C	170003118	XIPKEJPRKVTUBC-UHFFFAOYSA-N	307.155	3.456	30	50	DGEA	
N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CC1	245483324	FFCXQJNTGFHQRG-DZFIZOCASA-N	323.440	3.033	30	50	DGEA	
C=CCc1cc(-c2cn([C@H](C)c3ccncn3)nn2)ccc1OC	91391122	SYHXWBWYTWFEAM-CYBMUJFWSA-N	321.384	3.082	30	50	DGEA	
C=CC[C@H](C(=O)NCc1nc2c([nH]1)CCCC2)c1ccccc1	1156891745	RIKBMJIVGBLPDI-HNNXBMFYSA-N	309.413	3.265	30	50	DGEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1	952966968	HSWUKDKNSAHTJF-LJQANCHMSA-N	319.404	3.226	30	50	DGEA	
C=C(C)CN1CCN(CCCC(=O)c2ccc(C)cc2)CC1	1506406373	ZZIUKTNZHKUGAV-UHFFFAOYSA-N	300.446	3.152	30	50	DGEA	
CO[C@H](c1cccc(Cl)c1)c1noc(-c2cc(C#N)c[nH]2)n1	328593759	FZTVBWVCVKHVTH-CYBMUJFWSA-N	314.732	3.326	30	50	DGEA	
CC(C)(O)C#Cc1cccc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1	65529383	SFVONCZYSMDTMB-FGTMMUONSA-N	323.436	3.141	30	50	DGEA	
N#CC1(C#N)[C@@H]2C=C(c3ccccc3)[C@H]3C=C[C@H]([C@@H]32)C1(C#N)C#N	247652557	NZLAZQYFEXGYBX-VDHUWJSZSA-N	308.344	3.199	30	50	DGEA	
CCN(CC)Cc1cccc(NC(=O)N2CCC[C@@H](C#N)C2)c1	426651380	SGZFSMFDFTXBNW-INIZCTEOSA-N	314.433	3.296	30	50	DGEA	
COC[C@@](C)(C#N)NC(=O)C1CCC(c2ccccc2)CC1	137155063	LEACYVSNFZSPAN-LEOMRAHMSA-N	300.402	3.005	30	50	DGEA	
Cc1cc(C)n(C/C(O)=N/C[C@H]2CCCc3sc(C)nc32)n1	328625964	LFYIUYQFMFLOMZ-CYBMUJFWSA-N	318.446	3.341	30	50	DGEA	
O=C1C[C@H](c2ccc(F)cc2)C2=C(O1)C(=O)c1ccccc1C2=O	4751342	BQTGBFUDRPJUOL-CQSZACIVSA-N	322.291	3.190	30	50	DGEA	
C[C@@H](/N=C(/S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1	13497028	GPRXKYFTGZBXPA-SNVBAGLBSA-N	302.359	3.449	30	50	DGEA	
COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]	76016	RGOQWAJCFBMOKM-UHFFFAOYSA-N	309.277	3.066	30	50	DGEA	
CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	12401982	TWTWWQDWKPRWFI-MSUUIHNZSA-N	302.399	3.088	30	50	DGEA	
N#Cc1ccc(O)c(NC[C@@]2(c3cccc(F)c3)CCOC2)c1	20598145	CZZOUJMVGHKWNU-SFHVURJKSA-N	312.344	3.173	30	50	DGEA	
CN(C)C[C@H]1[C@@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)C[C@H]12	102664581	DLNZJIJRDMVBDZ-LDLYASANSA-N	321.424	3.058	30	50	DGEA	
CN(Cc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1	169745786	BUXNUAOULVWKLP-UHFFFAOYSA-N	324.233	3.017	30	50	DGEA	in-vitro
CC(C)(C)c1cc(C=O)c(F)c(B2OC(C)(C)C(C)(C)O2)c1	170005094	VZTSWJGGPMAESN-UHFFFAOYSA-N	306.186	3.235	30	50	DGEA	
Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)C1(C#N)CCOCC1	328627983	NGPGGVCMVFMTHI-GFCCVEGCSA-N	319.430	3.148	30	50	DGEA	
N#Cc1cc(CN2C[C@H](O)C[C@H]2c2cccc(F)c2)ccc1F	343696561	YGHDCSBGDVFMOJ-AEFFLSMTSA-N	314.335	3.144	30	50	DGEA	
CCCCC1CCC(c2nc(C#N)c(N3CCNCC3)o2)CC1	1857800604	JDVXSFMAAUGRJH-UHFFFAOYSA-N	316.449	3.420	30	50	DGEA	
O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccccc1	1771880	SFEMSAYNEIGFCH-UHFFFAOYSA-O	317.368	3.109	30	50	DGEA	
CCO/C=C(\C(=O)OCC)C(=O)c1cc(F)c(F)cc1Cl	34293272	OQAAFIHDFZXOOG-CLFYSBASSA-N	318.703	3.284	30	50	DGEA	
N#CC1(NC(=O)C2CCC(c3ccccc3)CC2)CCOCC1	173490681	GSFYFKZNSZZKQL-UHFFFAOYSA-N	312.413	3.149	30	50	DGEA	
CCC(CC)n1ncc(/C(O)=N/Cc2ncccc2OC)c1C	328598709	NSTJROGXAGEDNU-UHFFFAOYSA-N	316.405	3.461	30	50	DGEA	
CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1cccc(C)c1	328618341	DQKAEENETVBEJA-NVXWUHKLSA-N	313.401	3.446	30	50	DGEA	
N#CC1(CNC(=O)NC2[C@H]3CC[C@H]2Cc2ccccc2C3)CCC1	333917884	NZABGRSOYXSSKJ-IRXDYDNUSA-N	323.440	3.173	30	50	DGEA	
COc1ccccc1C[C@@H]1CCCN(C(=O)C2(C#N)CCC2)C1	363060945	DVVGWESENQTRJX-HNNXBMFYSA-N	312.413	3.170	30	50	DGEA	
OCC#Cc1csc(CN2CCCC[C@H]2c2nccs2)c1	828644679	YZDXXNFEKRDOQL-HNNXBMFYSA-N	318.467	3.276	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2cccc3c2CCN(CC)C3)N=N1	2325892372	KZTRNOTZHHXYES-UHFFFAOYSA-N	324.428	3.359	30	50	DGEA	
COc1ccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)cc1	423651	MWEBIHQDVMASMY-UHFFFAOYSA-N	319.320	3.474	30	50	DGEA	
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1	2059280	BCTWVRKYLDTITC-AWEZNQCLSA-N	320.776	3.039	30	50	DGEA	
CCCCCCCCn1nnn(CCc2ccccc2)c1=N	102188956	ZIYFGGYQNAZGIQ-UHFFFAOYSA-N	301.438	3.162	30	50	DGEA	
CCO[C@@H]1C[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C12CCC2	157735800	ZBLJVWYENQDCOK-HUUCEWRRSA-N	301.346	3.226	30	50	DGEA	
N#Cc1cc(Cl)ccc1CN1CCCC[C@H]1c1nc[nH]n1	187390356	CODNDTAPKHZDLY-AWEZNQCLSA-N	301.781	3.057	30	50	DGEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	4015798	HXWIDJSTRZCIBE-GDNBJRDFSA-N	300.274	3.339	30	50	DGEA	
COc1ccccc1N1CCN(/N=C(\C)c2cccs2)CC1	4567635	DSANPNRKVHCUNU-NBVRZTHBSA-N	315.442	3.303	30	50	DGEA	
CCOc1ccc(/C=N/Nc2nc3ccccc3nc2C)c(O)c1	4728841	RSDULCZUCAQHHF-YBFXNURJSA-N	322.368	3.489	30	50	DGEA	
COC[C@](C)(C#N)NC(=O)C1CCC(c2ccccc2)CC1	137155021	LEACYVSNFZSPAN-HTWSVDAQSA-N	300.402	3.005	30	50	DGEA	
N#Cc1nc(-c2cccc3ccccc23)oc1N1CCC(O)CC1	227154954	JPMDWLIPFFNIJZ-UHFFFAOYSA-N	319.364	3.328	30	50	DGEA	
Cn1cc([C@H]2OCC[C@@H]2/N=C(/O)[C@@H]2C[C@H]2c2ccccc2)cn1	328614563	AJVQOEOPUWIIQN-VVLHAWIVSA-N	311.385	3.010	30	50	DGEA	
C[C@@H](Cc1ccccn1)Nc1cc(C(F)(F)F)cc(C#N)n1	865917528	IOXFSEDIYNWOMT-JTQLQIEISA-N	306.291	3.410	30	50	DGEA	
CC(C)c1ccc(C#N)c(N[C@H]2CCOC[C@@H]2OCC2CC2)n1	1565528107	XVJRGNFWVBFVRW-IRXDYDNUSA-N	315.417	3.073	30	50	DGEA	
COc1ccc2nc(CCN(C)Cc3cccc(C#N)c3)[nH]c2c1	215816504	ACOVOUVYJOOMBM-UHFFFAOYSA-N	320.396	3.118	30	50	DGEA	
CC(C)c1nc(CN(C)C(=O)Nc2ccc(C#N)nc2)cs1	299785710	NLWFSVQWMOPORN-UHFFFAOYSA-N	315.402	3.197	30	50	DGEA	
Cc1cc(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)c(C)s1	328612906	QADGZUXBZTVFAH-LSDHHAIUSA-N	319.430	3.242	30	50	DGEA	
N#Cc1cccc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)c1	340235728	JHGJJBOKKDBVQZ-YJBOKZPZSA-N	314.335	3.144	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@@H](O)C[C@H]1c1cccc(F)c1	343240033	VMGMCKHWYHXKBK-RDJZCZTQSA-N	300.308	3.149	30	50	DGEA	
N#Cc1c(-c2cccn2-c2ccncc2)cc(C2CC2)nc1N	67435275	OYFJMKYGDHKZAS-UHFFFAOYSA-N	301.353	3.266	30	50	DGEA	
C[C@H](C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1ccsc1	328619089	FJUMEKAVGDTTFZ-BYCMXARLSA-N	319.430	3.319	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2ccc(C)o2)cc1	245253533	GPUJLPVIXFIWRW-UHFFFAOYSA-N	314.370	3.026	30	50	DGEA	
CCOC(=O)c1cc(C#N)cc(C(F)F)c1Br	263622762	AREYHYFLOOPDSR-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@@H]2c2cccs2)o1	952975062	GSMLOENAMMBGLU-CYBMUJFWSA-N	315.394	3.051	30	50	DGEA	
N#Cc1cccnc1N[C@@H]1CCCN(CCCc2ccccc2)C1	72458192	YUHFFLGSIXTBTO-LJQANCHMSA-N	320.440	3.462	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C2\CC[C@H]3CCC[C@H]2O3)c([N+](=O)[O-])c1	104279009	GPDMNACHBQVVGQ-NDJXVFTJSA-N	320.305	3.002	30	50	DGEA	
CCC[C@@H](C#N)N(C)S(=O)(=O)c1ccccc1C(C)(C)C	225394791	FPDVPLVRFAFBCT-ZDUSSCGKSA-N	308.447	3.297	30	50	DGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCc3cc(C#N)ccc32)N=N1	1875368566	ARDAAIFXGFMGLZ-QGZVFWFLSA-N	320.396	3.060	30	50	DGEA	
CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1	4488850	UXGDAHIGXHKUDR-CQSZACIVSA-N	313.397	3.332	30	50	DGEA	
CCn1c2ccccc2c2cc(N/N=C3/C(=O)NN=C3C)ccc21	6693934	YQMVKLDXTDTZBG-UHFFFAOYSA-N	319.368	3.088	30	50	DGEA	
C[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1cccs1	328639786	XCMWSIBOLAHGSV-SCDSUCTJSA-N	305.403	3.277	30	50	DGEA	
Cc1cc(C(F)F)nc(SCC(=O)NCC(C)C)c1C#N	6275809	BQTLOGMNTXZCNN-UHFFFAOYSA-N	313.373	3.064	30	50	DGEA	
CN1CCCC[C@H]1CCN1CCC(C#N)(c2ccccc2)CC1	299773965	HAWKMFCJENWZET-IBGZPJMESA-N	311.473	3.418	30	50	DGEA	
C[C@@H](CC(=O)N[C@H](C#N)C1CCCCC1)C(=O)c1ccccc1	673993602	YSPFVHQIPXPCDI-WMLDXEAASA-N	312.413	3.484	30	50	DGEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccco1	5998634	BQBVHPYXQMOZQX-OVCLIPMQSA-N	304.762	3.362	30	50	DGEA	
CC1(C)OB(c2cnc(Cl)cc2C(F)(F)F)OC1(C)C	261494231	SHHWGHPUZRQLJL-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
CC1(C)OB(c2ccc(C#C[Si](C)(C)C)cc2)OC1(C)C	169746009	CIKKODWPGJIJQG-UHFFFAOYSA-N	300.283	3.215	30	50	DGEA	in-vitro
C#C[C@@H](CCC)NC(=O)Cc1csc(-c2ccsc2)n1	170611596	SWRCYUNTKLUCEF-LBPRGKRZSA-N	304.440	3.332	30	50	DGEA	
C#CCCN(CC(F)(F)F)C(=O)c1ccccc1OC(F)F	767205344	GNXXLNQPTGKEHO-UHFFFAOYSA-N	321.245	3.316	30	50	DGEA	
C=C[C@](C)(CCOC)C(=O)N1CCC[C@@H](c2ccncc2)CC1	1616037229	CWOZDXIFVJYRPN-VQIMIIECSA-N	316.445	3.407	30	50	DGEA	
COc1ccccc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O	61133	KZYVSBDKGIWJCC-DEDYPNTBSA-N	321.380	3.244	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)[C@@H]1CC(Cc2ccccc2)=NO1	14975749	VDBZAGDWQMXDER-LZQZEXGQSA-N	324.424	3.496	30	50	DGEA	
CCCCCCCCCCCCOC(=O)CS(=O)(=O)O	59660513	LBIZZGIYNNLXQN-UHFFFAOYSA-N	308.440	3.338	30	50	DGEA	biogenic,world
Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cnn(C)c1C	67675975	RKBCWZAMPKZVNE-UHFFFAOYSA-N	321.359	3.359	30	50	DGEA	
OC[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95682122	MSOLHCPBFWYOSH-REOHCLBHSA-N	316.066	3.014	30	50	DGEA	in-vitro
Cc1cc(S[C@H](C)C(=O)O)n2c(nc3ccccc32)c1C#N	169615878	CAUUPVQSWSYRID-SNVBAGLBSA-N	311.366	3.233	30	50	DGEA	
CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	169743659	VVDCRJGWILREQH-UHFFFAOYSA-N	309.215	3.185	30	50	DGEA	in-vitro
C[C@@H](NC(=O)CC#N)c1ccc(OCc2ccc(F)cc2)cc1	170598931	TVFTVTVSOXWZRA-CYBMUJFWSA-N	312.344	3.496	30	50	DGEA	
Cc1cc(C)nc(N=C(O)c2cnc3onc(C(C)C)c3c2)n1	329224532	ZWCVLHOTQGLHBU-UHFFFAOYSA-N	311.345	3.389	30	50	DGEA	
Cc1ccc(OCc2cccc(C(=O)N(C)C[C@@H](C)C#N)c2)cn1	358179794	YGFMKEBLMSULMB-AWEZNQCLSA-N	323.396	3.201	30	50	DGEA	
N#Cc1cccnc1N1CCC2(CC1)OCCc1sccc12	1704337848	FMNROQWYFHAJJO-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
C=CCCC(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	11912786	OXMRHLZNGOUHBP-INIZCTEOSA-N	322.408	3.443	30	50	DGEA	
C=CCn1ncc(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1C	215940769	MNNSRQJCTDRHPW-UHFFFAOYSA-N	313.380	3.025	30	50	DGEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc2[nH]ccc12	828327356	QCWXQTWHKVNNCC-JLHYYAGUSA-N	304.305	3.266	30	50	DGEA	biogenic
CCN(C(=O)N1CCC(Nc2ccccc2C#N)CC1)C(C)C	874434832	FNMHSVYBCGLEAU-UHFFFAOYSA-N	314.433	3.285	30	50	DGEA	
CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C(C)=C(Cl)C1=O	65395	VGHGDNGFDMAPOV-GHRIWEEISA-N	323.801	3.167	30	50	DGEA	
C=C(C)CNC(=O)c1coc(COc2ccc(F)cc2Cl)n1	12592187	RYAILRWGFDULFN-UHFFFAOYSA-N	324.739	3.352	30	50	DGEA	
C[C@@H](CC(=O)Nc1ccc(C#N)cn1)c1ccc(F)cc1F	156508663	UXIAZXIDSHIDBG-JTQLQIEISA-N	301.296	3.364	30	50	DGEA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)N(C)C1(C#N)CCCCC1	242273508	YDFUSFAXXTWTHM-BRWVUGGUSA-N	317.477	3.324	30	50	DGEA	
CC(C)C1CCN(/C(O)=N/CCc2cnc(C3CC3)nc2)CC1	328871227	PWGCKWIMSCPRMY-UHFFFAOYSA-N	316.449	3.179	30	50	DGEA	
C=CCC(O)(CC=C)CNC(=O)[C@@]1(c2cccs2)CC1(C)C	670470262	LJMACHOWFKTPNE-SFHVURJKSA-N	319.470	3.415	30	50	DGEA	
C[C@@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)O	119322	ZSVQOUARVRASOF-LLVKDONJSA-N	322.316	3.001	30	50	DGEA	
N#Cc1c(Nc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12	141999	YEZYAKKKYJAIAO-UHFFFAOYSA-N	301.302	3.050	30	50	DGEA	
C/C(=N\N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	5369883	GCFMQHIGQGENPQ-XSFVSMFZSA-N	314.820	3.281	30	50	DGEA	
C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C	3912768	WWEIVWPTKIXRGV-CAOOACKPSA-N	317.349	3.477	30	50	DGEA	
N#Cc1c(-c2cccn2-c2cccnc2)cc(C2CC2)nc1N	67473354	CKFDLIPXFKDKEO-UHFFFAOYSA-N	301.353	3.266	30	50	DGEA	
CCCCNC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1	119408553	LCDXZQMWEGIBJN-SNVBAGLBSA-N	307.806	3.473	30	50	DGEA	
COc1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1	90106	NAKAOHKIXLTTRQ-UHFFFAOYSA-N	315.336	3.036	30	50	DGEA	
C=CCc1ccccc1OCCCN1C(=O)c2ccccc2C1=O	2868423	CSFDCBJOUAWTSM-UHFFFAOYSA-N	321.376	3.480	30	50	DGEA	
CCCCCCCN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	2940947	DFQSQTDEQOWULR-OAHLLOKOSA-N	306.381	3.018	30	50	DGEA	
N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCOCC2	4454740	DXWDJLXTBNYQHI-QFQXCOSMSA-N	324.424	3.232	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F	6263409	WSVCINYHULWZNL-HNNXBMFYSA-N	312.348	3.075	30	50	DGEA	
C=CCCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F	12701749	URDKQIYPCLUFBT-OAHLLOKOSA-N	313.376	3.471	30	50	DGEA	
N#C[C@H](NC(=O)c1cc(-c2ccccc2)[nH]n1)C1CCCCC1	176590026	DQDYWVFGWWWVBG-KRWDZBQOSA-N	308.385	3.279	30	50	DGEA	
Cc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(C)n3)c2=O)cc1	252537794	MJFDNWOOAXKERO-YBFXNURJSA-N	306.369	3.236	30	50	DGEA	
Cc1c(Cl)cnc(N2CC[C@H](C(C)(C)C)[C@H](O)C2)c1C#N	408193765	DVTHPCNMNZLIOB-GXTWGEPZSA-N	307.825	3.148	30	50	DGEA	
C[C@@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)N1CCCC1	1775976339	QIXGBNBLMFNGQO-LBPRGKRZSA-N	314.364	3.249	30	50	DGEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)c1	5911409	FORRJNBPDIAXII-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
CCOC(=O)C(C(=O)c1ccc(OC)cc1)=C1SCCS1	43190878	BUHFYCQKAFZHLW-UHFFFAOYSA-N	324.423	3.133	30	50	DGEA	
N#Cc1ccccc1CN1CCC([C@@H](O)Cc2ccccc2)CC1	65531897	CMIJNTZRTJTUSP-NRFANRHFSA-N	320.436	3.374	30	50	DGEA	
Cc1c(C(C)C)nc(N)c(C#N)c1-c1cccc(OCCO)c1	71419373	LTNKJOYOGCQGOC-UHFFFAOYSA-N	311.385	3.005	30	50	DGEA	
N#Cc1ccc(NC(=O)CCN2C[C@H]3CCC[C@@H]3C2)cc1Cl	153343348	XBQZCHYXUILZNB-ZIAGYGMSSA-N	317.820	3.272	30	50	DGEA	
CCCC[C@@H]1O[C@@]23CCCC[C@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N	214775728	LKSXXTHOGBYUMN-MGBSGCIJSA-N	312.373	3.013	30	50	DGEA	
Cc1cc(N2CCC(Oc3cccnc3)CC2)nc(C)c1C#N	2356170935	KDKAFNNWTAGUTJ-UHFFFAOYSA-N	308.385	3.013	30	50	DGEA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)O/N=C\c1cccnc1	4760292	VUCDNIBNPZTOMS-PXNMLYILSA-N	320.692	3.226	30	50	DGEA	
O/C(=N\c1nnn[nH]1)[C@@H](Sc1ccccc1)c1ccccc1	33887871	QIRYDJXAHWFKJW-ZDUSSCGKSA-N	311.370	3.321	30	50	DGEA	
N#Cc1c(-c2c[nH]cn2)cc(-c2cc3ccccc3o2)nc1N	67588812	MNQOASKGCCTLCL-UHFFFAOYSA-N	301.309	3.339	30	50	DGEA	
CO/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	100488372	CDQBGOVGCXIUKQ-PEZBUJJGSA-N	309.774	3.122	30	50	DGEA	
N#Cc1ccnc(N[C@H]2CCC[C@H]2Oc2cc(F)cc(F)c2)n1	295733261	WORJOBQNNGIZNI-LSDHHAIUSA-N	316.311	3.038	30	50	DGEA	
N#C[C@H]1CCCN(C(=O)c2cccc(-c3ccncc3F)c2)C1	299787412	WUPCBVFJGFOHEO-CYBMUJFWSA-N	309.344	3.263	30	50	DGEA	
C=CC[C@@H](C(=O)Nc1ccc(CN(C)C)cn1)c1ccccc1	1615604707	DWOOGTWDXIVTMT-QGZVFWFLSA-N	309.413	3.442	30	50	DGEA	
C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1ccccc1C#N	6741537	SYOYFAQPQZYWRL-JTQLQIEISA-N	302.280	3.242	30	50	DGEA	
C/N=C(/O)C1(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)CC1	328609367	CZFPXGAVLXTAMB-ZIAGYGMSSA-N	302.374	3.087	30	50	DGEA	
Cc1cc(C(O)=Nc2c3c(nn2C)CCC3)nn1[C@H](C)C1CC1	329498003	VDJCTZRVJUFNNC-LLVKDONJSA-N	313.405	3.021	30	50	DGEA	
CCCCCN(C(=O)C(=O)Nc1ccc(F)cc1C#N)C(C)C	127334605	ANOWFAAAEWRXGR-UHFFFAOYSA-N	319.380	3.063	30	50	DGEA	
N#Cc1csc(CN2CCC[C@@H](c3nnc4ccccn34)C2)c1	179781017	LLQDESMBQCKJFG-CQSZACIVSA-N	323.425	3.042	30	50	DGEA	
CC1(C)CCCN(C(=O)c2cccc(C(F)(F)F)n2)[C@@H]1C#N	296875562	UWIZONVMMXDAIQ-GFCCVEGCSA-N	311.307	3.255	30	50	DGEA	
N#Cc1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	12406148	CJQKZZRIKGCEPB-QGZVFWFLSA-N	322.364	3.368	30	50	DGEA	
C=CCCOc1cccc(NC(=O)C2CCN(C3CC3)CC2)c1	252478628	AQPFAKBHCQGKKZ-UHFFFAOYSA-N	314.429	3.454	30	50	DGEA	
CC(C)CN(CC#Cc1ccccc1)C(=O)c1n[nH]c2c1CCC2	67867933	UDZUOEAWOBQPNK-UHFFFAOYSA-N	321.424	3.048	30	50	DGEA	
Ic1cccc(C=Nc2ccccn2)c1	254488860	MKJKVGJTCWBBHA-UHFFFAOYSA-N	308.122	3.437	30	50	DGEA	
Cn1cc(-c2ccccc2CNCc2cccc(C#N)c2)cn1	362677912	XEOUUSBOLMCHGS-UHFFFAOYSA-N	302.381	3.249	30	50	DGEA	
N/C(=N\C(=O)c1cc(Cl)ccc1O)NC1CCCCCCC1	71775207	KSJUVMFRKRMHOB-UHFFFAOYSA-N	323.824	3.203	30	50	DGEA	
C=CC[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@H]%11[C@H]9[C@H]([C@H]85)[C@H]4[C@H]%111)[C@H]2[C@H]([C@@H]63)[C@H]7%10	257357933	QUZXCQHUXLDRGT-KRGIEJRUSA-N	300.445	3.406	30	50	DGEA	
N#Cc1cccc(CN[C@H]2CC[C@H](Nc3ccccn3)CC2)c1	1875338933	QQTSSIYYGALPNZ-IYARVYRRSA-N	306.413	3.466	30	50	DGEA	
CC(C)n1ncc2c(C(=O)N3CCC[C@H]3C#N)cc(C3CC3)nc21	1875370158	DKONJFWOCIDMRI-ZDUSSCGKSA-N	323.400	3.018	30	50	DGEA	
C/C(=C\c1ccc2c(c1)OCO2)C(=O)c1c(C)cc(C)[nH]c1=O	4579697	GHHAPCLWRGLFMJ-YRNVUSSQSA-N	311.337	3.007	30	50	DGEA	
CCc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1	19790534	DOWZIOLVPXYXPC-LTGZKZEYSA-N	307.441	3.401	30	50	DGEA	
N#CCC(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1	390833177	DCTHJLDPIZFBRC-AWEZNQCLSA-N	321.218	3.190	30	50	DGEA	
CC(C)CN(CC#Cc1ccccc1)C(=O)Cc1ccncc1	55037252	BUHIVMWSIRNORE-UHFFFAOYSA-N	306.409	3.160	30	50	DGEA	
C[C@@H]1O[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H]1O[C@H]1C	146927725	AJMBUNCOYKPKKJ-BXKVDMCESA-N	314.172	3.102	30	50	DGEA	
COc1c(C/N=C/c2c(O)ccc3ccccc23)c(C)nn1C	156828201	OZVCWLGYJYSCMP-YBFXNURJSA-N	309.369	3.215	30	50	DGEA	
CSc1ncc(CN2CCC(C#N)(c3ccccc3)CC2)cn1	215951835	PXCGGDQXFAVQCX-UHFFFAOYSA-N	324.453	3.256	30	50	DGEA	
N#Cc1ccc(N2CC(Cc3ccco3)C2)nc1C(F)(F)F	2325780552	UBFCRRXBEQLXCO-UHFFFAOYSA-N	307.275	3.244	30	50	DGEA	
COc1ccc([C@@H]2CCCN2c2cncc(C#N)c2)c(OC)c1	2332237508	GMCSERCPTYXVQN-KRWDZBQOSA-N	309.369	3.312	30	50	DGEA	
CC(C)(C)CC(=O)O/N=C(\N)c1cccc(Br)c1	4832257	QUJGTUAOXRSAEY-UHFFFAOYSA-N	313.195	3.049	30	50	DGEA	
C=CCn1cc(CN2CCC[C@H]2c2c(C)noc2C)c(C)n1	55242419	AELBTAPUUFHNNP-INIZCTEOSA-N	300.406	3.319	30	50	DGEA	
CCCCC/N=C(/O)CCS(=O)(=O)Cc1cccc(C)c1	328600069	VLDWNWVPAIBUHL-UHFFFAOYSA-N	311.447	3.447	30	50	DGEA	
C=CCc1cc(C(=O)N2CCC[C@@](CC)(CO)C2)ccc1OC	91586674	YDVIKRSTLAOLAQ-LJQANCHMSA-N	317.429	3.048	30	50	DGEA	
C/C(=N/N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	72979	KTPSNMDFLHRCRK-CYVLTUHYSA-N	324.384	3.141	30	50	DGEA	
N#Cc1cccc2cc(OC[C@H]3C[N@]3Cc3ccccc3)cnc12	1875379064	MNCLGRJHHNEYIU-JPYJTQIMSA-N	315.376	3.370	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1cc(C(C)C)n[nH]1	55344684	HWYOZPCEAZIVHJ-UHFFFAOYSA-N	309.413	3.437	30	50	DGEA	
C=CCC(=O)N1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1	65408789	YUFMNJQIXBTYGN-CQSZACIVSA-N	313.319	3.051	30	50	DGEA	
Cc1nc[nH]c1CSCCn1ccnc1-c1cccc(C#N)c1	72409984	NNYGFYVESXBWGU-UHFFFAOYSA-N	323.425	3.387	30	50	DGEA	
Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H]1C[C@@H]1c1ccccc1	328618044	DHQVQJSOPOGTFS-WCVJEAGWSA-N	311.385	3.010	30	50	DGEA	
C[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257345875	LZYYARPYIJRHBP-DADARKIKSA-N	316.317	3.359	30	50	DGEA	
COc1ccc(CN(C)c2cc(C(C)=O)ccc2C#N)cc1O	170604948	TZDWWMXLFQGMQT-UHFFFAOYSA-N	310.353	3.111	30	50	DGEA	
OC(=Nc1cccc(C(F)(F)F)n1)N1CCCSCC1	328593577	LKTCSGOAGZASMT-UHFFFAOYSA-N	305.325	3.085	30	50	DGEA	
Cc1c(/N=C/c2ccccc2F)c(=O)n(-c2ccccc2)n1C	18061114	WLRVCWPNIXYXEH-UDWIEESQSA-N	309.344	3.374	30	50	DGEA	
Cc1ccc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)c1	3131051	IDWWVBLQRGUFNY-GFCCVEGCSA-N	305.195	3.489	30	50	DGEA	
C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O	5456804	SMKRKQBMYOFFMU-USXIJHARSA-N	300.398	3.449	30	50	DGEA	in-vitro
C[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1	67513652	YWBBLSRSURQGHR-HNNXBMFYSA-N	322.408	3.037	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)O)CC(C)C)cc1	63855658	HRKAJHAXUWEDDE-OAHLLOKOSA-N	319.401	3.261	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1	375130	RVSIHZLARCXPMW-ISLYRVAYSA-N	314.410	3.088	30	50	DGEA	
Cn1ccnc(Oc2ccc(-c3ccc(C#N)cc3)cc2)c1=O	610272580	DDYHTJKMACVOOS-UHFFFAOYSA-N	303.321	3.111	30	50	DGEA	
C[C@H](CC#N)N(C)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1	251695856	WWBFHFVNIGLVGY-SWHYSGLUSA-N	321.218	3.313	30	50	DGEA	
COc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	61137	ZGXWYJRISPAZPS-DEDYPNTBSA-N	321.380	3.244	30	50	DGEA	
O/C(=N/[C@@H]1CC12CCCCC2)N1CC[C@@H](Oc2ccccn2)C1	329117146	NRTFJOYEMITLNR-HUUCEWRRSA-N	315.417	3.172	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc3ccccc3c2)cc1	7945851	UATKKUXPHAFHLV-CPNJWEJPSA-N	324.405	3.461	30	50	DGEA	
CC1(C)CC(=O)C(=CNC23CC4CC(CC(C4)C2)C3)C(=O)C1	100440099	IIBSYITTWGLZIQ-UHFFFAOYSA-N	301.430	3.387	30	50	DGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccsc1	100433117	ZVZCTQCKGUXPFU-HNNXBMFYSA-N	317.410	3.279	30	50	DGEA	
CCCC[C@@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	136711230	XNJVUROAEYBHLY-DLTLXFJOSA-N	312.373	3.013	30	50	DGEA	
N#Cc1nccnc1NC[C@H](c1ccccc1)N1CCCCCC1	952870216	XZEKFHWZBGDBML-GOSISDBHSA-N	321.428	3.377	30	50	DGEA	
CC[C@H](C)C(=O)Nc1cccc(NC(=O)c2cc(C#N)c[nH]2)c1C	952973835	PECAZVGZYZUCOD-NSHDSACASA-N	324.384	3.432	30	50	DGEA	
CCOc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC	461136	WAKBPXSFAVJHSF-YFHOEESVSA-N	309.412	3.427	30	50	DGEA	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1	725326737	RFZJOGHCLALKCH-YVEFUNNKSA-N	323.242	3.480	30	50	DGEA	
COC1=C(Cl)C(=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]12Cl	100660837	WHUCNLSNDQAHJS-YUMQZZPRSA-N	308.375	3.324	30	50	DGEA	
C#CCCC1(CCC(=O)NC[C@@H]2CCC3(CCCCC3)O2)N=N1	952881710	QZJDHSZCKSHIIK-HNNXBMFYSA-N	317.433	3.340	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCN(C3CC3)c3ccccc32)N=N1	952882100	RNLXFHKBNFJTAN-UHFFFAOYSA-N	322.412	3.358	30	50	DGEA	
CO[C@]1(C)C[C@@H](/N=C(/N)Nc2ccc3c(c2)CCC3)C1(C)C	304807024	SSHVVHBRSFECSR-CRAIPNDOSA-N	301.434	3.106	30	50	DGEA	
Cc1cc(C)nc(/N=C(/N)Nc2ccccc2C(F)(F)F)n1	4075403	BEZGMANANMSUSQ-UHFFFAOYSA-N	309.295	3.171	30	50	DGEA	
COc1ccc(/C=N/Nc2nc3ccccc3nc2C)cc1OC	5030757	AJABYSABBXADAI-YBFXNURJSA-N	322.368	3.401	30	50	DGEA	
CCOc1ccccc1/C=N\N1CCN(c2ccccc2)CC1	15685209	PENLXAINXOJPHR-SILNSSARSA-N	309.413	3.241	30	50	DGEA	
CC(C)O[B-](OC(C)C)(OC(C)C)c1ccc(Cl)cn1	169935681	STKQLJVXMHHLTR-UHFFFAOYSA-N	300.615	3.156	30	50	DGEA	in-vitro
C[C@@H](CNC1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1	225583491	UJBBGBQRNCGEFV-INIZCTEOSA-N	320.440	3.315	30	50	DGEA	
N#C[C@H]1CCCN(CCC(=O)Nc2ccc(F)c(Cl)c2)C1	244724228	MQFTZOKKNKDKQD-LLVKDONJSA-N	309.772	3.043	30	50	DGEA	
C#CCCC1(CC(=O)N(C)[C@H](C)Cc2ccccc2OC)N=N1	2325900214	PIENUQGCFBXJIM-CQSZACIVSA-N	313.401	3.050	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)[C@H]1c1ccccc1	443493	ACIVCEUEBRTEDN-KRWDZBQOSA-N	307.349	3.484	30	50	DGEA	
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	239135289	KZPBNWWJDKUBNU-UHFFFAOYSA-N	303.677	3.491	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(C)ccc2F)cc1	205670	QLUMZLBBSBMHQD-UHFFFAOYSA-N	322.361	3.157	30	50	DGEA	
COc1cc(C#N)ccc1OCC(=O)Nc1cccc(C)c1C	3374725	RNQIEQMAYGRLNB-UHFFFAOYSA-N	310.353	3.201	30	50	DGEA	
Cc1cc(N2CCC(C#N)(c3ccccc3)CC2)n2nccc2n1	72473061	ISQXKOUEIZHBHY-UHFFFAOYSA-N	317.396	3.100	30	50	DGEA	
C=CC[C@@]1(CO)CCCN(c2nc(C)nc3ccsc23)C1	91769742	AFTCYUATJLOJFU-MRXNPFEDSA-N	303.431	3.155	30	50	DGEA	
O=S(=O)(/N=C\c1ccc(Br)cc1)c1ccccc1	102964026	MVBMAIIRXQBOKX-GDNBJRDFSA-N	324.199	3.257	30	50	DGEA	
COc1cc(-c2nc3c(F)cccc3n2C)ccc1OCC#N	123937318	CUDBVXFPKDNFBI-UHFFFAOYSA-N	311.316	3.290	30	50	DGEA	
CCn1cc(CN2CCN(c3ccccc3C)C[C@H]2C)cc1C#N	248125166	USLKYVMMPDHYOF-QGZVFWFLSA-N	322.456	3.399	30	50	DGEA	
CCOC(=O)c1cc(C(F)F)c(C#N)cc1Br	263625327	YTLUDGPAGIJLTP-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
N#Cc1nccnc1NC[C@@H](c1ccccc1)N1CCCCCC1	952870217	XZEKFHWZBGDBML-SFHVURJKSA-N	321.428	3.377	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc(Cn3cccn3)cc2)N=N1	2325892735	ZPBGFDBGHFYIKR-UHFFFAOYSA-N	321.384	3.226	30	50	DGEA	
O[C@@H](C#CC(O)(c1ccccc1)c1ccccc1)c1cccnc1	1514916	FCMIIRGURJSQRG-FQEVSTJZSA-N	315.372	3.055	30	50	DGEA	
COc1cc(/C=N/Nc2ccccn2)cc(Br)c1O	4982602	NFKUEEHXLMBXFL-LZYBPNLTSA-N	322.162	3.004	30	50	DGEA	
CCc1ccc2occ(C(=O)N3CC[C@H](C/N=C(/C)O)C3)c2c1	328593517	DCQKVBSEVAQGID-CQSZACIVSA-N	314.385	3.434	30	50	DGEA	
N#Cc1ccc(N2CCC([C@@H](O)c3ccc(F)cc3)CC2)cn1	301540281	VGARQCBRBRLGRW-SFHVURJKSA-N	311.360	3.042	30	50	DGEA	
N#Cc1ccc(NCc2nccn2CCc2ccccc2)cn1	193471894	GWVDYGIUSHLOCK-UHFFFAOYSA-N	303.369	3.005	30	50	DGEA	
C=CCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1	1573697	MTRGAKUTJCSVKA-UHFFFAOYSA-N	322.411	3.378	30	50	DGEA	in-vitro
Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccco1	5996268	CZCTZTYYNZHVCU-OVCLIPMQSA-N	304.762	3.362	30	50	DGEA	
C=CCNCC[C@@H]1CCC(=O)N1CCc1ccccc1Cl	14960650	LBVSRAHNHVXIAD-HNNXBMFYSA-N	306.837	3.039	30	50	DGEA	
CCn1cc(CN2CCN(Cc3cccc(C)c3)CC2)cc1C#N	72166251	KQNLIOFUUMHDEW-UHFFFAOYSA-N	322.456	3.006	30	50	DGEA	
CC(C)n1ccnc1C1CCN(C(=O)c2cccc(C#N)c2)CC1	91547990	XJXSDBQGPFHEQP-UHFFFAOYSA-N	322.412	3.355	30	50	DGEA	
CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccc1)O2	136617550	DGIUXQKRNRYSEY-WPPQDWHVSA-N	320.352	3.051	30	50	DGEA	
C(=N\Nc1nc2ccccc2o1)\c1ccc(N2CCOCC2)cc1	31939394	PEVVRURTHGXQMJ-UYRXBGFRSA-N	322.368	3.110	30	50	DGEA	
COc1ccccc1N(C=O)/C=C1\Sc2ccccc2C1=O	100289510	FVKIOJKELYUDQB-YBEGLDIGSA-N	311.362	3.488	30	50	DGEA	
Cc1ccc(OCCC[N+]2C(=O)C(=NO)c3cccc(C)c32)cc1	343516941	MZLFPUPTYSPEEW-UHFFFAOYSA-N	324.380	3.263	30	50	DGEA	
COc1cc(CN2CC[C@H](O)c3ccccc3C2)ccc1C#N	374219672	XWYCSQCTMBOJTK-SFHVURJKSA-N	308.381	3.006	30	50	DGEA	
Cc1ccc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1	1730139	QGSVBFAODCJVIZ-UHFFFAOYSA-N	322.226	3.194	30	50	DGEA	
CCNC(=S)N/N=C/c1ccccc1OCc1ccccc1	2390792	CSTKLVGKDRBYRJ-XDHOZWIPSA-N	313.426	3.084	30	50	DGEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)o1	4738299	PDVKOWPTNTUHGD-NTEUORMPSA-N	304.262	3.241	30	50	DGEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)cc1	17054727	RUJXQYGKFDZVAC-MNRRHTEJSA-N	318.442	3.214	30	50	DGEA	
CC(C)N(C)c1ccc(/C=C/C(=O)c2cnc(Cl)n2C)cn1	888096071	IXXRZBIIHNHSBY-FNORWQNLSA-N	318.808	3.209	30	50	DGEA	
COc1cc(/C=N/n2cnnc2)ccc1O[C@H](C)c1ccccc1	443811	QMULWFYVCYUVBG-VPNURPJOSA-N	322.368	3.309	30	50	DGEA	
COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2ccco2)cc1	1647966	CEUVGDWKMVKAIM-UHFFFAOYSA-N	304.309	3.071	30	50	DGEA	
O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1	224682670	DDAXDTFFFWBTPX-DOINXZSPSA-N	304.306	3.337	30	50	DGEA	
Cc1cc(C#N)ccc1-c1cccc(C(=O)NC2CCOCC2)c1	426427890	FWIFAICJQAAOTC-UHFFFAOYSA-N	320.392	3.443	30	50	DGEA	
CO[C@@H]1C[C@@H](c2ccccc2)CC[C@H]1Nc1nccc(C#N)n1	450535280	LUVDVDBSJPNWKD-USXIJHARSA-N	308.385	3.111	30	50	DGEA	
C=CCCC(=O)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1	11948318	MWRAHPIXQUQDRY-KRWDZBQOSA-N	322.408	3.023	30	50	DGEA	
COc1ccccc1/C=N\N1CCN(Cc2ccc(C)cc2)CC1	19773329	SMKSMIHXIFJKQR-QNGOZBTKSA-N	323.440	3.155	30	50	DGEA	
CC(C)[C@@H]1CC[C@@H](C)C/C1=N\NS(=O)(=O)c1ccccc1	43763545	KPHZDFLOXGWODM-RNHPBGAISA-N	308.447	3.413	30	50	DGEA	
C=CCn1cc(CNC[C@H](c2sccc2C)N(C)C)c(C)n1	55166637	BFKBNXYOFPLNHD-MRXNPFEDSA-N	318.490	3.140	30	50	DGEA	
Cc1ccsc1CNC(=O)c1cccc(C#CC(C)(C)O)c1	65490505	AXAFXCHDVFDXAJ-UHFFFAOYSA-N	313.422	3.109	30	50	DGEA	
CC(C)n1cc(-c2cc(-c3cccc(O)c3)nc(N)c2C#N)cn1	67540602	AKIRFTTWFKLABU-UHFFFAOYSA-N	319.368	3.352	30	50	DGEA	
Cc1ccc(C(=O)NC2(C#N)CCCC2)c(Br)c1	162093793	BCGZRRWQJFQTNA-UHFFFAOYSA-N	307.191	3.324	30	50	DGEA	
CCCc1c(Nc2ccc(C#N)nn2)cnn1-c1cccc(F)c1	182328656	LQMQKFRQSBMAGT-UHFFFAOYSA-N	322.347	3.369	30	50	DGEA	
Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2c1cccc(F)c1C#N	253392568	DELICOLLHIHZAP-AGUYFDCRSA-N	310.376	3.346	30	50	DGEA	
Cc1cc(C)n(C/C(O)=N/C[C@@H]2CCCc3sc(C)nc32)n1	328625965	LFYIUYQFMFLOMZ-ZDUSSCGKSA-N	318.446	3.341	30	50	DGEA	
CCCN(CCO)C(=O)c1ccc(-c2cccc(C#N)c2)cc1	426549879	FKLGFSBNJVREMS-UHFFFAOYSA-N	308.381	3.070	30	50	DGEA	
N#Cc1cccc(-c2ccc(C(=O)NC3CCOCC3)cc2)c1	426593777	NPWNBOWWEFHDSB-UHFFFAOYSA-N	306.365	3.134	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC(C(F)(F)F)CC2)N=N1	952881259	LUGLKVWTETZXFT-UHFFFAOYSA-N	301.312	3.143	30	50	DGEA	
C=CC[C@@H](C(=O)NCc1cnn2c1CCCC2)c1ccccc1	952995037	BBDDXKLAZUJZHN-QGZVFWFLSA-N	309.413	3.196	30	50	DGEA	
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1c[nH]nc1C	1875252853	FHRMRMHVERLNIV-DJKKODMXSA-N	300.391	3.176	30	50	DGEA	
N#Cc1c(N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	82037	XWGXYAWQMGAWEV-UHFFFAOYSA-N	308.362	3.299	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1OC	4808439	QYZAIWXXNKSTIX-ZZXKWVIFSA-N	302.301	3.445	30	50	DGEA	
C=CCn1cc([C@@H]2CC(=O)Nc3cc(OCC(=C)C)ccc32)cn1	65399125	SSJKBUQRZJAZKB-KRWDZBQOSA-N	323.396	3.498	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(-c2nc[nH]n2)cc1	67774776	WJUNVPCGVJRXKH-CZUORRHYSA-N	308.385	3.207	30	50	DGEA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C2(C#N)CCOCC2)C1	121737479	UIHSYXWMSAXPCY-JKSUJKDBSA-N	312.413	3.020	30	50	DGEA	
C=C(C)COc1cccc(NC(=O)NC[C@@H]2CCCOC2)c1	171275239	KEILRZVCBWHLEZ-AWEZNQCLSA-N	304.390	3.190	30	50	DGEA	
C=C(C)[C@H]1OCC[C@H]1C(=O)O[C@H](C)c1cccc(NC(C)=O)c1	225620242	MSYSLGFQSRHGJH-CSMYWGQOSA-N	317.385	3.230	30	50	DGEA	
COc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@@H]4[C@H]23)cc1	254791204	QZRAZJPLWWPGSQ-ZRMMTUHUSA-N	315.369	3.056	30	50	DGEA	
CC(C)(C)OC(=O)N1CCCc2ccc(CCCC=O)nc21	1772795351	UKKDZRGPGFGAJF-UHFFFAOYSA-N	304.390	3.291	30	50	DGEA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2ccc(C#N)cc2F)C1	1775959121	IGYVYDWZIUDHIO-CJNGLKHVSA-N	314.364	3.004	30	50	DGEA	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2	308332	KMERYEBORMKZHX-UHFFFAOYSA-N	317.326	3.252	30	50	DGEA	
COc1ccccc1-c1cc(C(=O)Nc2ccc(C#N)cc2)no1	423729	OHNYBBZZLKKXTQ-UHFFFAOYSA-N	319.320	3.474	30	50	DGEA	
COc1ccccc1-c1nnc(S)n1/N=C/c1ccc(C)o1	5969439	UHNWQBMHSJIZFO-CXUHLZMHSA-N	314.370	3.026	30	50	DGEA	
N#Cc1cccc(/C=C/C(=O)N2CCC(C(F)(F)F)CC2)c1	173470297	NMZZCTBAZZEWHR-SNAWJCMRSA-N	308.303	3.372	30	50	DGEA	
N#Cc1cc(Cl)ccc1CN1CCCC[C@@H]1c1nc[nH]n1	187390335	CODNDTAPKHZDLY-CQSZACIVSA-N	301.781	3.057	30	50	DGEA	
COc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl	198438073	SOSFOBFYDOBNDJ-UHFFFAOYSA-N	302.994	3.301	30	50	DGEA	
Cc1ncc(/C(O)=N/C[C@H]2CCCc3sc(C)nc32)c(C)n1	328623114	IWMNRMFTFIWABT-GFCCVEGCSA-N	316.430	3.283	30	50	DGEA	
N#C[C@@H]1CC[C@@H](N2CCC[C@H](c3n[nH]c(-c4ccccc4)n3)C2)C1	328830129	KKNMMNLQXBIRAE-HYVNUMGLSA-N	321.428	3.343	30	50	DGEA	
Cc1cc(C)c(N=C(O)N[C@@](C)(CO)C2CCCCC2)c(C)n1	331240354	PQSHRABDIYKJNM-SFHVURJKSA-N	319.449	3.473	30	50	DGEA	
CCSC1=N/C(=C\c2ccc(OC)c(OC)c2)C(=O)S1	4755379	IHMOUPRRLJKHNF-YFHOEESVSA-N	309.412	3.427	30	50	DGEA	
C=C(C)COc1cccc(NC(=O)N[C@@H](C)c2cnn(C)c2)c1	266430990	MXCNDCOUPPONET-ZDUSSCGKSA-N	314.389	3.258	30	50	DGEA	
C=CC[C@@]1(C(=O)O)CCCN(Cc2cncn2C2CCCC2)C1	91616740	RUGNLBPWTWYOQA-GOSISDBHSA-N	317.433	3.241	30	50	DGEA	
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/O)c1	455153	KXWVNFMVBHTROU-LICLKQGHSA-N	308.297	3.256	30	50	DGEA	
CNCCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	5996320	PTJADDMMFYXMMG-IBGZPJMESA-N	310.372	3.471	30	50	DGEA	endogenous,world
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)s1	442615	WHIOVNRDXQWWHY-NTCAYCPXSA-N	308.428	3.067	30	50	DGEA	
N#Cc1cc(N2CCC(Cc3cccnc3)CC2)ccc1[N+](=O)[O-]	253426594	YUTYWSOUTRMIHP-UHFFFAOYSA-N	322.368	3.321	30	50	DGEA	
Cc1ccc(N/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc1	4052825	DXRHEWWRHSXJNM-ZHACJKMWSA-N	304.353	3.384	30	50	DGEA	
N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2	91391449	WYHUNAHJAKMZLM-FXAWDEMLSA-N	309.457	3.255	30	50	DGEA	
N#Cc1ccc(I)c(OC(F)(F)F)c1	16159784	CYHBQLMQRNRNMY-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
COc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl	459652	WNGQLTGKXHGAIP-CNHKJKLMSA-N	302.721	3.082	30	50	DGEA	
Cc1ccc2nsnc2c1NC(=O)c1ccc(C#N)cc1F	4487033	OEMNEOOWUARKGZ-UHFFFAOYSA-N	312.329	3.263	30	50	DGEA	
N#Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1	5152346	DUXNENMPJMNQQD-UHFFFAOYSA-N	304.353	3.404	30	50	DGEA	aggregator
C=CC[C@]1(C(=O)O)CCCN(C(=O)CCc2ccc(F)cc2)C1	91468735	IXNMWGQULYSDPO-SFHVURJKSA-N	319.376	3.028	30	50	DGEA	
CC(=O)c1ccc(OCc2cc(C#N)ccc2F)c([N+](=O)[O-])c1	121396827	NCFUWMXOZQRCFA-UHFFFAOYSA-N	314.272	3.387	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@H](O)C[C@H]1c1cccc(F)c1	343733724	DILITJNQHSJAAN-MSOLQXFVSA-N	314.335	3.144	30	50	DGEA	
COc1ccc(OC)c(/C=N/c2cc([N+](=O)[O-])ccc2O)c1	5357997	OHIHPJYEOPXZAL-CXUHLZMHSA-N	302.286	3.068	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1c(C)nn(C)c1C	65503631	ZWFNQYWQSGHFGE-CZUORRHYSA-N	301.434	3.091	30	50	DGEA	
Cc1ccc([C@@H]2COCCN2Cc2cn3ccccc3c2C#N)o1	116897008	REYOHIRZPVUJRP-SFHVURJKSA-N	321.380	3.286	30	50	DGEA	
Cc1nc(NC(=O)c2cn[nH]c2C(C)C)sc1SCC#N	193426624	FQALVECQGQYOET-UHFFFAOYSA-N	321.431	3.166	30	50	DGEA	
C=CCOc1nc2ccc(C)cc2cc1CNC[C@@H]1CCCO1	11786032	MDKUWNWUEHQKRJ-KRWDZBQOSA-N	312.413	3.377	30	50	DGEA	
CCOc1ccc([C@H](C)/N=C(/O)[C@]2(F)CCNC2)cc1OCC	328587712	FPTSMAONWRCECD-SJCJKPOMSA-N	324.396	3.203	30	50	DGEA	
C=C(C)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C	161092599	QSDDGMFRZDWFHE-UHFFFAOYSA-N	317.820	3.377	30	50	DGEA	
Cc1ccc(C(=O)O/N=C(\N)c2c(C)cc(C)nc2Cl)cc1	4771488	KXERMELXUMKNLE-UHFFFAOYSA-N	317.776	3.138	30	50	DGEA	
CCO[C@H](CC(=O)N[C@]1(C#N)CCc2ccccc2C1)C(C)C	350339038	ZNQJIASPWWWFBT-IEBWSBKVSA-N	314.429	3.005	30	50	DGEA	
CCn1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cc1C#N	426485614	LUACCLFMKDAJIH-HNNXBMFYSA-N	309.413	3.440	30	50	DGEA	
Cc1cnc(C)c(-c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)n1	426477246	QKJKSMNUMRPOLW-HNNXBMFYSA-N	320.396	3.136	30	50	DGEA	
C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	239654204	BMWSXRANLKYJBC-VWPFQQQWSA-N	300.402	3.266	30	50	DGEA	
C=CCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21	5685804	GUKNTOGWXLTLSR-UHFFFAOYSA-N	320.348	3.145	30	50	DGEA	
CN(C)/C=C1\C(=O)c2ccc(N(C)C)nc2C[C@@H]1c1ccccc1	196707	BLKAUAHFVXKTDW-UDLNKVAWSA-N	321.424	3.116	30	50	DGEA	
COc1ccc(OC)c(/C=N/c2cc(OC)ccc2OC)c1	2165700	TXEDPCGSVXMLGD-WOJGMQOQSA-N	301.342	3.472	30	50	DGEA	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)cc1C	4854242	BWNKSAXZXYMPQJ-UHFFFAOYSA-N	310.353	3.201	30	50	DGEA	
CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O	50475478	XRGBWPPBAYSCBK-GZTJUZNOSA-N	315.398	3.111	30	50	DGEA	
COc1ncc(-c2cc(-c3cc(C)cs3)nc(N)c2C#N)cn1	71746827	DTXQWCXALYYZDE-UHFFFAOYSA-N	323.381	3.038	30	50	DGEA	
C=CCCC(=O)N1CCC[C@@H](c2nccn2CC2CCC2)C1	95390087	ONWULNNNEKZZNX-MRXNPFEDSA-N	301.434	3.355	30	50	DGEA	
CC[C@@H](OC1CCCC1)C(=O)Nc1cc(C#N)ccc1NC	225554742	NACUFPPEJQORPO-MRXNPFEDSA-N	301.390	3.276	30	50	DGEA	
CCOC1CC(CC(=O)Nc2nc3ccccc3cc2C#N)C1	1776000070	ZZCKNAZEZZNWFU-UHFFFAOYSA-N	309.369	3.250	30	50	DGEA	
Cc1cc(C)c(C#N)c(SCC(=O)N(C)c2ccccc2)n1	109063	OMEGCZSONHDQTK-UHFFFAOYSA-N	311.410	3.325	30	50	DGEA	
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)no1	9204087	SBOIAZRDHCHVBU-UHFFFAOYSA-N	301.371	3.437	30	50	DGEA	
CCOC(=O)[C@H]1CCCN(CC/C(O)=N/c2cccc(C)c2)C1	82138146	NSJXBABFOYQLBM-HNNXBMFYSA-N	318.417	3.248	30	50	DGEA	
CN(C[C@@H]1CCN(c2ccccc2)C1)C(=O)c1ccccc1C#N	82156501	GZJSFXVUJFMBAB-INIZCTEOSA-N	319.408	3.157	30	50	DGEA	
Cc1ncc(N=C(O)N2CCC[C@@H]2c2ccncc2)c(C2CC2)n1	328587799	IDZIHEVTHNYXAZ-MRXNPFEDSA-N	323.400	3.440	30	50	DGEA	
CC1(C)CCCN(C(=O)CCc2nc3ccccc3[nH]2)[C@@H]1C#N	332287613	DBCFXDGDGQGOIY-OAHLLOKOSA-N	310.401	3.036	30	50	DGEA	
N#Cc1ccc(C2(NC(=O)CCc3ccncc3)CCC2)cc1	594403036	ZMVSWXWCBGOCHE-UHFFFAOYSA-N	305.381	3.081	30	50	DGEA	
C[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(C#N)c2ccccc21	4858622	HIFVOSHUCPDDLA-CQSZACIVSA-N	315.376	3.491	30	50	DGEA	
Cn1cc(C(=O)CSc2ncccc2C#N)c2ccccc21	10007792	JQVCWSJEVOWOTG-UHFFFAOYSA-N	307.378	3.420	30	50	DGEA	
Cc1c(C2CCCC2)nc(N)c(C#N)c1-c1ccc(C(N)=O)cc1	71682118	CVKGDNCUGVLSNI-UHFFFAOYSA-N	320.396	3.267	30	50	DGEA	
Cc1ccc(S(=O)(=O)NN=Cc2c(C)cc(C)cc2C)cc1	254424073	SLGAFNSISYJPHS-UHFFFAOYSA-N	316.426	3.233	30	50	DGEA	
Cc1ccc(N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)cn1	328644980	ZNUKYELQQDVJSG-NVXWUHKLSA-N	311.385	3.494	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1F	343769785	JZGFCNJADDPZIJ-WMZOPIPTSA-N	314.335	3.144	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1cc(O)nc(O)n1	1529127071	ZTRWSKZKCFBGTM-SJORKVTESA-N	323.396	3.336	30	50	DGEA	
C=C(C)[C@@H]1C[C@H](C#N)[C@@H](C)[C@@H](NCC2(COC)CCOCC2)C1	1615553743	YWBBYGSCOYAYDJ-TVFCKZIOSA-N	320.477	3.150	30	50	DGEA	
Cc1cc(=NCc2ccc(-n3ccnc3C)cc2)[nH]c(C)c1C#N	2356149737	UGFBPHWRHZFASP-UHFFFAOYSA-N	317.396	3.098	30	50	DGEA	
C=CCOC(=O)COc1ccc2c(CCCC)cc(=O)oc2c1	2898832	GLHSYXACYBETME-UHFFFAOYSA-N	316.353	3.244	30	50	DGEA	
C[C@@H](CO)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O	18083780	PKEGICXVZMKJPR-JTQLQIEISA-N	314.381	3.120	30	50	DGEA	biogenic
CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccco1	25575271	KHVODCYHOPRVHY-YCJXTATNSA-N	309.413	3.487	30	50	DGEA	
COc1cc(N[C@H](C)CCC/N=C/N(C)C)c2ncccc2c1	95918060	ZRGJEIQZKOYPCK-NFECSFHCSA-N	314.433	3.414	30	50	DGEA	
C=CCCC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	210301696	WDEYSGNCGKUIHE-MOPGFXCFSA-N	309.409	3.483	30	50	DGEA	
CC(C)N1CC[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	299798370	SRAWJUMIBUAJFC-GOSISDBHSA-N	311.473	3.274	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)C(C)C)cc1	5094167	JVAWPNROKKVIKY-ISLYRVAYSA-N	316.426	3.334	30	50	DGEA	
CC[C@H](C)c1nc([C@H](C)/N=C(/O)C2CCN(C3CC3)CC2)n[nH]1	328744023	KGKLGCQOYPWUBD-RYUDHWBXSA-N	319.453	3.210	30	50	DGEA	
C=C[C@@](C)(CCOC)C(=O)N=[S@@](C)(=O)c1ccc(F)cc1	952882927	LKSQKGFADOSGNA-BTYIYWSLSA-N	313.394	3.038	30	50	DGEA	
N#Cc1ccccc1-c1ccc(C(=O)N2CCSCC2)cc1	1875329283	OOQDJWRFWDBFGF-UHFFFAOYSA-N	308.406	3.414	30	50	DGEA	
CC(F)(F)c1cccc(NC[C@@H](O)c2cccc(C#N)c2)n1	2325780445	GZORDHXVNRPZIW-CYBMUJFWSA-N	303.312	3.210	30	50	DGEA	
CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1	4488849	UXGDAHIGXHKUDR-AWEZNQCLSA-N	313.397	3.332	30	50	DGEA	
O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(O)cc1	6534069	GSGCZPFWJATBBQ-UHFFFAOYSA-N	317.142	3.228	30	50	DGEA	
CC(C)/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1	5632688	RXJOKQWCCKSWQM-WUKNDPDISA-N	302.399	3.025	30	50	DGEA	
COC(=O)/C=C/c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1	170005870	HCYQOCGWMHZCSY-ZHACJKMWSA-N	302.179	3.047	30	50	DGEA	
O=[N+]([O-])c1cccc(/C=N/Nc2cccc3cccnc23)c1O	36047263	GOORYYXBTRMYNB-VCHYOVAHSA-N	308.297	3.295	30	50	DGEA	
CC(C)(C)OC(=O)N1CC/C(=C\B2OC(C)(C)C(C)(C)O2)C1	585662095	CPKMTYPRYKIRQC-ZRDIBKRKSA-N	309.215	3.185	30	50	DGEA	
C#CCCC1(CCNC(=O)Cc2ccc(-n3cccc3)cc2)N=N1	1875381107	KMGMKALODGTZRZ-UHFFFAOYSA-N	320.396	3.102	30	50	DGEA	
COc1ccc(N(C=O)/C=C2\Sc3ccccc3C2=O)cc1	12559964	JKUGQXOSVGWFFB-YBEGLDIGSA-N	311.362	3.488	30	50	DGEA	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CC#N	3885151	XYWJGZHMMUCEPX-UHFFFAOYSA-N	314.366	3.444	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C/c3ccccc3C)CC2)cc1	19791037	QHNZTHYPZRSUQC-RCCKNPSSSA-N	307.441	3.455	30	50	DGEA	
CN(Cc1ccccc1)c1cncc(B2OC(C)(C)C(C)(C)O2)c1	169794675	KGHRWEPSKBTGSJ-UHFFFAOYSA-N	324.233	3.017	30	50	DGEA	
CC1(C)OB(c2ccc(C#N)c(NC3CCCC3)c2)OC1(C)C	170007645	SFAHOSUPFQZJDO-UHFFFAOYSA-N	312.222	3.212	30	50	DGEA	
N#Cc1ccccc1CS(=O)(=O)c1nc2ccccc2s1	339107865	JRGJXLORJIIMSZ-UHFFFAOYSA-N	314.391	3.142	30	50	DGEA	
Cc1cc2c(=O)n(Cc3ccco3)c(SCC#N)nc2s1	2876316	SWMQHKRXQIQLFM-UHFFFAOYSA-N	317.395	3.023	30	50	DGEA	
CC1(C)OB(c2cccc(C(=O)c3ccccc3)c2)OC1(C)C	169806813	LAELVQOXYPYWJZ-UHFFFAOYSA-N	308.186	3.217	30	50	DGEA	in-vitro
O=C1C(Br)=C(Br)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	252428325	YIZZTIIEXUPTQR-YTLHQDLWSA-N	303.981	3.009	30	50	DGEA	
CC(C)(C)[C@H]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@H]1O	408194180	HCOVDRMFMYEVQZ-DOTOQJQBSA-N	313.445	3.065	30	50	DGEA	
Cc1c(Cl)cnc(N2CCCC[C@H]2c2cnn(C)c2)c1C#N	408455745	DXSYMFALMUYNDC-HNNXBMFYSA-N	315.808	3.380	30	50	DGEA	
C#CCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O	1166631	PMQPGQRESBJXMN-GXDHUFHOSA-N	301.367	3.143	30	50	DGEA	
CCn1cc(-c2cc(C(F)(F)F)nc(S)c2C#N)c(C)n1	2558554	KFZCPZPVELIHNI-UHFFFAOYSA-N	312.320	3.453	30	50	DGEA	
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1	2770838	WZWUBXSCFCOEJZ-CHWSQXEVSA-N	322.290	3.424	30	50	DGEA	
CC(C)(C)OC(=O)Oc1ccccc1B1OC(C)(C)C(C)(C)O1	169747228	JWSZKSKLMRKJHM-UHFFFAOYSA-N	320.194	3.300	30	50	DGEA	in-vitro
COc1nc(C)ccc1C(=O)N(C)c1cc(Cl)ccc1C#N	346981257	NJDXPUHLSPTWQI-UHFFFAOYSA-N	315.760	3.200	30	50	DGEA	
CC(C)(C)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1	527738	GKFJQMUKZUJBBP-UHFFFAOYSA-N	323.348	3.352	30	50	DGEA	
Cc1ccccc1C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O	5343912	VQOSRGSWAUCVNL-PUMYGXPMSA-N	323.421	3.159	30	50	DGEA	
CCCN(/C=N/S(=O)(=O)c1ccc(Cl)cc1)CCC	6199267	UQZVWHVTOPYDKH-RVDMUPIBSA-N	302.827	3.179	30	50	DGEA	
C=CCc1cc(CN2CCN(c3ccncc3)CC2)ccc1OC	65373609	NIXKZOCSKOXVIJ-UHFFFAOYSA-N	323.440	3.141	30	50	DGEA	
Cc1cccc2c1OC[C@H](/N=C(/O)C[C@@H]1CCCC(O)=N1)C2	330101080	DYAZQIIEPILHAT-UONOGXRCSA-N	302.374	3.154	30	50	DGEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc2[nH]ncc2c1	409415349	BSKIHIDEDVGAHY-YBFXNURJSA-N	317.352	3.101	30	50	DGEA	
CC[C@@H](C)C(=O)Nc1cccc(NC(=O)c2cc(C#N)c[nH]2)c1C	952973829	PECAZVGZYZUCOD-LLVKDONJSA-N	324.384	3.432	30	50	DGEA	
C[C@H]1C[C@H]1c1ccc(C(=O)N2CCc3cc(C#N)ccc3C2)o1	1875392272	YCEPCHWLMQBGAC-BLLLJJGKSA-N	306.365	3.473	30	50	DGEA	
CC1(C)CC(=O)C(=CNc2ccc(Br)cn2)C(=O)C1	2543617	RVWWCGJTXBADSH-UHFFFAOYSA-N	323.190	3.098	30	50	DGEA	
Cn1/c(=N/N=C/c2ccccc2[N+](=O)[O-])sc2ccccc21	4819399	YRTQLDRZUHVOGS-PDTIZXBLSA-N	312.354	3.083	30	50	DGEA	
O=C1CS/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)N1	18209202	CXTUCDHIMAYDPK-FRKPEAEDSA-N	319.773	3.153	30	50	DGEA	
CC1(C)OB(c2ccccc2CNC2CCCC2)OC1(C)C	169808892	UBTFPDKYHSIGED-UHFFFAOYSA-N	301.239	3.018	30	50	DGEA	in-vitro
C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCCC1	203628622	ZZMDUEFUAMWCKX-CQSZACIVSA-N	301.239	3.143	30	50	DGEA	
O/C(=N/Cc1csc(-c2ccccc2)n1)N1CCCCO1	328702287	NTDQUYURXDKCST-UHFFFAOYSA-N	303.387	3.252	30	50	DGEA	
O/C(=N/[C@@H]1CCc2c[nH]nc2C1)N1CCC[C@@H]1c1ccsc1	329821124	AKQILRSTLQAXND-UKRRQHHQSA-N	316.430	3.080	30	50	DGEA	
N#Cc1cccc(C2(NC(=O)c3ccc4c(c3)CCC4)CC2)c1	610975563	AFMGCHVSDQPSKZ-UHFFFAOYSA-N	302.377	3.466	30	50	DGEA	
CCN1CC[C@H](N(C)C(O)=Nc2cccc(C#N)c2C)C[C@H]1C	331207636	VCHRGUNTOKSQKL-CJNGLKHVSA-N	314.433	3.217	30	50	DGEA	
O=C1/C(=C/c2cc(Cl)ccc2F)CCc2[nH]c(=O)ccc21	180316882	VLMHEHNGBHTFDS-VQHVLOKHSA-N	303.720	3.380	30	50	DGEA	
Cc1c(NC(=O)c2cc(C#N)ccc2Cl)n[nH]c1C1CC1	796094380	QOSGQJHEHBOSAJ-UHFFFAOYSA-N	300.749	3.373	30	50	DGEA	
C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@@H](NCC2(COC)CCOCC2)C1	1615553742	YWBBYGSCOYAYDJ-MLHJIOFPSA-N	320.477	3.150	30	50	DGEA	
N#Cc1ccc(Cl)cc1OCc1nnc([C@@H]2CCCOC2)o1	591600404	WTCJHUVLLYYRRN-LLVKDONJSA-N	319.748	3.068	30	50	DGEA	
COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)s2)cc1	477070	XCGNQCPNDCPJSB-UHFFFAOYSA-N	315.394	3.131	30	50	DGEA	
COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SCC1=O	302597	VMCYDVUJFSLLHB-UHFFFAOYSA-N	318.181	3.106	30	50	DGEA	
COc1ccc(CNc2ccc(C(=O)NC3CC3)cc2)cc1C#N	124956676	XFAYIUXLAVODLD-UHFFFAOYSA-N	321.380	3.071	30	50	DGEA	
N#CCc1cc(I)ccc1C(F)(F)F	238571843	MDCWUIOZXIQMGQ-UHFFFAOYSA-N	311.044	3.376	30	50	DGEA	
Cc1csc([C@H](C#N)C(=O)c2cccc(Cn3ccnc3)c2)n1	241171033	KDSSSXOYTCDUHS-OAHLLOKOSA-N	322.393	3.186	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@H]4C[C@@H](C3)[C@H]2C4)cc1	245284045	QBGRJHSUEQIHBI-BPINZDCESA-N	318.442	3.085	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@]35C)[C@@H]1CCC2=O	257346128	RPCXNBAEOGUYLZ-WEZHHOKNSA-N	304.430	3.090	30	50	DGEA	
C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1nncn1C1CCCC1	299794241	LGPWJXHVLXWGLG-GFCCVEGCSA-N	324.388	3.148	30	50	DGEA	
CC(C)n1ncc2c1C[C@H](/N=C(/O)CC[C@H]1CCCO1)CC2	329781040	NBDWYCSIMMKZKW-HUUCEWRRSA-N	305.422	3.237	30	50	DGEA	
N#Cc1cc2ccccc2nc1N1CCCC[C@]2(CCNC2)C1	905680546	PNTWLFBVOUJFNF-LJQANCHMSA-N	306.413	3.076	30	50	DGEA	
Cc1cc(NC(=O)c2ccccc2C#N)cc2sc(N)nc12	952873560	LPOKPBGKBHOWBT-UHFFFAOYSA-N	308.366	3.311	30	50	DGEA	
Sc1nnc(-c2ccncc2)n1/N=C/c1cccc(Cl)c1	1242139	ICJVTSKIIDNHAY-RQZCQDPDSA-N	315.789	3.164	30	50	DGEA	
O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccccc1	3145565	HBLUQHWLMPSCQD-UHFFFAOYSA-N	302.353	3.088	30	50	DGEA	
Cc1ncccc1CN[C@@H]1CCCN(c2ccc(C#N)cc2F)C1	109351761	MOCHXRMOHSIFNR-QGZVFWFLSA-N	324.403	3.159	30	50	DGEA	
Cc1cccnc1OC1CCN(c2cccc(F)c2C#N)CC1	225649064	LKEMRYIWUFEBSE-UHFFFAOYSA-N	311.360	3.449	30	50	DGEA	
COc1cccc(C(C)(C)C/N=C(/O)N[C@@H]2CCO[C@H](C)C2)c1	330611942	WMJKGXRBZGROAC-UKRRQHHQSA-N	320.433	3.044	30	50	DGEA	
C#CC[C@H](NC(=O)c1c(F)cc(C#N)cc1F)c1ccccc1	408513658	NYOIQFGOOMBHPD-INIZCTEOSA-N	310.303	3.331	30	50	DGEA	
COc1ccc(C(=O)C[n+]2ccc(C(C)(C)C)cc2)cc1OC	4542452	NQJLYXMRMFGFAC-UHFFFAOYSA-N	314.405	3.172	30	50	DGEA	
C=CCN(CCCSC)Cc1nc(-c2ccccc2)no1	55393261	OHPFSJKKHYUAQA-UHFFFAOYSA-N	303.431	3.478	30	50	DGEA	
C#CCN(CC=C)Cc1nc(-c2ccc(F)c(OC)c2)oc1C	20599780	GYDMJCXZYSDZOU-UHFFFAOYSA-N	314.360	3.419	30	50	DGEA	
C=CCc1cccc2cc(C(N)=O)c(=Nc3cccc(O)c3)oc12	240122507	WAOVDDALWOLVSW-UHFFFAOYSA-N	320.348	3.198	30	50	DGEA	
CCOc1cc(C#N)c(NC(=O)c2ccncc2)cc1OCC	111627	OWOBJTNPTQXLDP-UHFFFAOYSA-N	311.341	3.003	30	50	DGEA	
Cc1ccc(/C(N)=N/OC(=O)Cc2ccc(Cl)cc2)cc1	4685113	TURDEZNVHZCTPG-UHFFFAOYSA-N	302.761	3.055	30	50	DGEA	
C=C(C)COc1cccc(CNCc2ccc(C(=O)NC)cc2)c1	63832567	RIROESLFXOILSW-UHFFFAOYSA-N	324.424	3.291	30	50	DGEA	
C=CCC(=O)N1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1	65408791	YUFMNJQIXBTYGN-AWEZNQCLSA-N	313.319	3.051	30	50	DGEA	
Cc1ccc(NC(=O)N[C@@H](C)c2nnc(C(C)C)o2)cc1C#N	95527045	XJIANXRBUHSCJT-NSHDSACASA-N	313.361	3.256	30	50	DGEA	
CC(C)(C)OC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	169746086	ANQAOGOIWVMGCH-UHFFFAOYSA-N	319.210	3.333	30	50	DGEA	in-vitro
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C	253530036	GTFUITFQDGVJSK-XHHHBCLVSA-N	316.441	3.448	30	50	DGEA	in-vitro
C#CCCC1(CCC(=O)N[C@H]2CCCN(C)c3ccccc32)N=N1	952881324	MJYXLEBLPRILEU-INIZCTEOSA-N	324.428	3.430	30	50	DGEA	
O=C(/C=C/c1ccccc1)ONC(=O)c1ccc(Cl)cc1	187456	ZBNMVTAJMVJLBB-IZZDOVSWSA-N	301.729	3.241	30	50	DGEA	
CCO/C=C(/C(C)=O)C(=O)c1ncc(C(F)(F)F)cc1Cl	8873573	RWUPHEZYQFXGSR-TWGQIWQCSA-N	321.682	3.446	30	50	DGEA	
CCn1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)c(C)n1	18172564	SOKXZZRDWWZPHJ-UHFFFAOYSA-N	309.417	3.386	30	50	DGEA	
C#CCN(CC=C)C(=O)c1ccc([C@@H](C)N2CCCCC2)o1	55358023	AGLLMKCGLLYZNP-OAHLLOKOSA-N	300.402	3.088	30	50	DGEA	
C=CCCC[C@@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@@H]1C	191021452	SUJHLGHGAOQYMS-KGLIPLIRSA-N	319.453	3.233	30	50	DGEA	
N#Cc1ccc(C[C@@H](C#N)C(=O)N2CC3(CCC3)[C@@H]2C2CC2)cc1	291946579	QEEXIVHTDQCHRC-ROUUACIJSA-N	319.408	3.032	30	50	DGEA	
C[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)Nc1ccc(C#N)cn1	1775991189	IFRHEUKHEYZEHP-LBPRGKRZSA-N	316.405	3.011	30	50	DGEA	
C=C(C)c1ccccc1NC(=O)Cn1cnc2ccccc2c1=O	787341	ZNCZZIBLEUACDZ-UHFFFAOYSA-N	319.364	3.068	30	50	DGEA	
COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1	4100761	UXUFMIJZNYXWDX-VMPITWQZSA-N	300.310	3.011	30	50	DGEA	endogenous,in-man
COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)c(O)c1	29054726	KLEXWSHSPRMPQS-XBXARRHUSA-N	314.337	3.314	30	50	DGEA	
C=CCn1cc(CN(C)Cc2cc(-c3ccccn3)no2)c(C)n1	55169018	YWMNTCLDDUQGEI-UHFFFAOYSA-N	323.400	3.060	30	50	DGEA	
N#CC1CCN(C(=O)NCCSc2ccc(Cl)cc2)CC1	60976986	YCSHPTHDUNUJSV-UHFFFAOYSA-N	323.849	3.377	30	50	DGEA	
C=CC[C@H](C(=O)N1CC[C@H](c2cnccn2)C1)c1ccccc1	952995784	YSJHIWAVXUECSX-IRXDYDNUSA-N	307.397	3.152	30	50	DGEA	
C=CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	233531	WDHZMKXZFCESGK-BTRQGYIVSA-N	315.372	3.065	30	50	DGEA	
COc1ccc(-c2nc(-c3ccccc3)nc(O)c2C#N)cc1	15986945	GJOQBJRUWFZOHT-UHFFFAOYSA-N	303.321	3.396	30	50	DGEA	aggregator
C[C@H]1CC(=NC(=O)[C@@H](C)Cc2ccc(C(F)(F)F)cc2)NO1	765375055	DJJLAOIUYMJASM-UWVGGRQHSA-N	314.307	3.123	30	50	DGEA	
N#CCC1(CNC(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)CC1	884314340	GXKGNAOIKZPIOA-FZMZJTMJSA-N	315.339	3.054	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(Cc3cc(C)oc3C)C2)n1	328629537	OXPDBTJAQNYYGQ-OAHLLOKOSA-N	302.378	3.148	30	50	DGEA	
N#Cc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2	151789183	ZDZPAQBLLHRJEA-CABCVRRESA-N	320.348	3.072	30	50	DGEA	
COC(=O)C[C@](C#N)(c1ccccc1)c1cccc(F)c1C#N	1403112	TXDPLENGQVXLCG-SFHVURJKSA-N	308.312	3.070	30	50	DGEA	
Cc1nc2cc(/C(O)=N/[C@@H]3CCC[C@@H]4OCC[C@H]43)ccc2o1	329922491	TZJVZGFUNCDIHR-GUTXKFCHSA-N	300.358	3.398	30	50	DGEA	
O/C(=N/CCn1cnc(C(F)(F)F)c1)OCc1ccccc1	328578008	GHRQSTRPUKHJIW-UHFFFAOYSA-N	313.279	3.033	30	50	DGEA	
CC(C)(C)OC(=O)NCCC[C@@H](NCC#N)c1ccccc1	289845891	KKQBOSBBIUCAFQ-OAHLLOKOSA-N	303.406	3.146	30	50	DGEA	
N#Cc1ccc(N2CCC[C@@H](C(=O)c3ccc(F)cc3)C2)cn1	267405808	QQPLDWUHQMKEID-CQSZACIVSA-N	309.344	3.192	30	50	DGEA	
N#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)cc1	269747357	BCRACWBRSDDJGX-YJBOKZPZSA-N	314.335	3.144	30	50	DGEA	
N#CCCCS(=O)(=O)c1nc(-c2ccc(F)cc2)cs1	187413407	KXQFYLCGLYJVLX-UHFFFAOYSA-N	310.375	3.027	30	50	DGEA	
COc1ccc(NC(=O)O/N=C/c2ccc([N+](=O)[O-])cc2)cc1	291234	BQMALHGKCXIEEL-MHWRWJLKSA-N	315.285	3.186	30	50	DGEA	
CC(C)CN/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1	16319906	JNWRCTIHCQTYKC-UHFFFAOYSA-N	316.426	3.068	30	50	DGEA	
CCCN/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1	4986446	XBJYCNQVAZYJQL-UHFFFAOYSA-N	316.426	3.130	30	50	DGEA	
CCn1cc(C(=O)/C=C/c2cc(OC)ccc2OC)c(C)n1	6490228	SGBFKCHAGUALMG-SOFGYWHQSA-N	300.358	3.125	30	50	DGEA	
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CNCC2	72150491	JBEMZEUWUSHAPG-UHFFFAOYSA-N	319.195	3.155	30	50	DGEA	
CO[C@@H](/C(O)=N/C[C@@H]1C[C@H]1C1CCCCC1)c1cnn(C)c1	329334800	KWSHNPKITYBHGE-CWRNSKLLSA-N	305.422	3.281	30	50	DGEA	
C=C(C)C[C@H](C)C(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21	606445699	LJGQKFHPUBSXDN-BBWFWOEESA-N	320.477	3.276	30	50	DGEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CCC(=O)NC3)CC2)CC1	670450285	ZSAJQQWYXNBVQZ-QGZVFWFLSA-N	302.462	3.281	30	50	DGEA	
Cc1ncc(C)c(NC2CCN(Cc3cccc(C#N)c3)CC2)n1	1349877596	HESAZGYYZBIJQK-UHFFFAOYSA-N	321.428	3.042	30	50	DGEA	
Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1	119041	KIMKQSWONKUJJJ-QGMBQPNBSA-N	313.382	3.120	30	50	DGEA	
C[C@H]1CCC/C(=N\NS(=O)(=O)c2ccc(Cl)cc2)C1	15746302	AKLZITCECTUCBB-PTFXAJSMSA-N	300.811	3.184	30	50	DGEA	
N#Cc1cc(N2CCO[C@H](c3cccs3)C2)ccc1[N+](=O)[O-]	167138319	QBNMYYOXTDEDOP-AWEZNQCLSA-N	315.354	3.106	30	50	DGEA	
CC(C)Cn1cc(N/C(O)=N/C2CCN(C(C)(C)C)CC2)cn1	331243353	KUARQBXKUBWTFL-UHFFFAOYSA-N	321.469	3.128	30	50	DGEA	
N#Cc1cc(C(=O)N2C[C@H](c3ccccc3)C3(CCC3)C2)ccn1	334013618	XEUQBEOERCRRKB-GOSISDBHSA-N	317.392	3.363	30	50	DGEA	
CN(c1ccccc1)c1nc(C(=O)NC2(C#N)CCC2)cs1	599175996	MZVKJQAMWIVYTF-UHFFFAOYSA-N	312.398	3.087	30	50	DGEA	
C=C(C)COCCNC(=O)c1cc(-c2cccc(Cl)c2)[nH]n1	1445921222	LSXICNRBKQSYTL-UHFFFAOYSA-N	319.792	3.053	30	50	DGEA	
C#CCC1CCN(C(=O)[C@H]2[C@H]3CC[C@@]2(c2cccnc2)C3)CC1	2325768120	LNVBDPOZXIPFLS-HQRMLTQVSA-N	308.425	3.011	30	50	DGEA	
C=CCN1C(=O)/C(=C\c2ccccc2Cl)C(C(=O)OC)=C1C	456835	WDHOFMJQTDPPIW-RAXLEYEMSA-N	317.772	3.199	30	50	DGEA	
C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc([N+](=O)[O-])cc1	4947077	KYZCAENGPITESB-CAOOACKPSA-N	305.725	3.183	30	50	DGEA	
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCOC	5242100	OBSFEWRUKOEDDL-UHFFFAOYSA-N	322.412	3.492	30	50	DGEA	
N#C[C@@H]1CC[C@@H](N2CCC[C@@H](c3n[nH]c(-c4ccccc4)n3)C2)C1	328830122	KKNMMNLQXBIRAE-DJIMGWMZSA-N	321.428	3.343	30	50	DGEA	
CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1	620165	FESFOHPXBLYISY-UHFFFAOYSA-N	307.353	3.405	30	50	DGEA	
Cc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1	18122754	QVLAPAUKIVAEOX-UHFFFAOYSA-N	302.761	3.320	30	50	DGEA	
C[C@@H]1SCCN(C(=O)c2cc(C#N)c[nH]2)[C@@H]1c1ccccc1	177869539	SRFAQIRICCQKAC-LRDDRELGSA-N	311.410	3.205	30	50	DGEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2=O	257346009	OKXATFXGCKKLQI-HMIKZLKMSA-N	317.429	3.319	30	50	DGEA	
N#Cc1cc2c(nc1NCc1ccc3c(c1)CNC3)CCCC2	261964673	YEKJQMPEHUSQII-UHFFFAOYSA-N	304.397	3.047	30	50	DGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@H]2c2cccs2)o1	952975065	GSMLOENAMMBGLU-ZDUSSCGKSA-N	315.394	3.051	30	50	DGEA	
C=CC[C@@H]1[C@H]2CC3(OCCO3)C(C(=O)OCC)=C2CC1(C)C	71786078	VLVNWQJERLXRGF-GXTWGEPZSA-N	306.402	3.231	30	50	DGEA	
CCn1cc(CN2CCC[C@@H](CN3CCCCC3)C2)cc1C#N	77319377	WGPPIEWRYYYXPE-KRWDZBQOSA-N	314.477	3.078	30	50	DGEA	
C=C(C)CNC(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	119094294	BVJDXCOOFTXSFM-AYHJJNSGSA-N	313.445	3.057	30	50	DGEA	
CC(C)n1cc(C#N)c(NC(=O)C[C@@H]2CCOc3ccccc32)n1	161203121	QCLSTCJPXGKXSA-ZDUSSCGKSA-N	324.384	3.231	30	50	DGEA	
Cc1ccc([C@@H](O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1	170007667	WXYFJLLWYIVXNX-GOSISDBHSA-N	324.229	3.376	30	50	DGEA	
C#CCOc1ccc(CNc2ncccc2Br)cc1	170619375	MXEUXXMNSFMHFK-UHFFFAOYSA-N	317.186	3.468	30	50	DGEA	
N#Cc1ccccc1CN1CCC[C@H](OCc2ccccn2)C1	215015028	MXVDXAIGLXXAOJ-IBGZPJMESA-N	307.397	3.134	30	50	DGEA	
C[C@H](C#N)N(C)C(=O)c1cc(-c2ccccc2C(F)(F)F)on1	297737768	GQIYFVYDNYYFIL-SECBINFHSA-N	323.274	3.344	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@@H]2c2cccc(F)c2)cc1F	343769782	JZGFCNJADDPZIJ-SJLPKXTDSA-N	314.335	3.144	30	50	DGEA	
C=CCn1c(C)nnc1SC[C@@H](OC)c1ccc(F)cc1	629095911	YCQCHDPINOSWLW-CQSZACIVSA-N	307.394	3.391	30	50	DGEA	
Cc1c(Br)cc(F)cc1B1OC(C)(C)C(C)(C)O1	1875389781	CTSPDBKBVMLNHY-UHFFFAOYSA-N	314.991	3.196	30	50	DGEA	
Cn1c(=S)n(/N=C/c2ccc([N+](=O)[O-])o2)c2ccccc21	437299	NLRJYBCVKQEHFQ-RIYZIHGNSA-N	302.315	3.093	30	50	DGEA	
CCCOc1ccc(C(=O)ON=C2[C@@H](C)CN(C)C[C@H]2C)cc1	4948638	NWXCDLDVVVRHIC-OKILXGFUSA-N	318.417	3.206	30	50	DGEA	
C=CCN(CCSc1ccccc1)C(=O)[C@H](C)n1ccnc1	65396582	UHZSUJRZURLWNX-HNNXBMFYSA-N	315.442	3.251	30	50	DGEA	
Cc1cc(C(O)=Nc2c3c(nn2C)CCC3)nn1[C@@H](C)C1CC1	329498004	VDJCTZRVJUFNNC-NSHDSACASA-N	313.405	3.021	30	50	DGEA	
CCN(CC)Cc1cccc(C(=O)Nc2ncc(C#N)s2)c1	67954929	RQCIKBGSOJLBEB-UHFFFAOYSA-N	314.414	3.109	30	50	DGEA	
Cc1cn2cc(/C(O)=N/C[C@@H](C)c3c(C)noc3C)sc2n1	328648886	IINQNWUFDIYKPU-MRVPVSSYSA-N	318.402	3.417	30	50	DGEA	
CCc1cc(-c2c(C)c(-c3ccc(O)cc3)nc(N)c2C#N)on1	71730292	VBRQXSXLYQQUIY-UHFFFAOYSA-N	320.352	3.434	30	50	DGEA	
N#Cc1cc(F)ccc1N1C[C@H](O)C[C@@H]1c1ccc(F)cc1	339704384	IQTXGLPGTDZHTL-NVXWUHKLSA-N	300.308	3.149	30	50	DGEA	
C#C[C@@H](NCc1ccc(-n2cccn2)cc1)c1ccc(F)cc1	408516949	VYGSVVCOSFIZRO-LJQANCHMSA-N	305.356	3.476	30	50	DGEA	
C=CCC(=O)N1CCc2onc(-c3ccc(Cl)cc3)c2C1	12466558	IUJQXTYPOYHCJO-UHFFFAOYSA-N	302.761	3.456	30	50	DGEA	
CCOc1ccc(CC(O)=Nc2cc(OC)cc(OC)c2)nc1	328594377	GMZGVLBDZRPIRB-UHFFFAOYSA-N	316.357	3.328	30	50	DGEA	
Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C	35580	WVSSDXPVVUREGJ-UHFFFAOYSA-N	300.339	3.218	30	50	DGEA	
CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1	373858	VDZGURAPHGHFLH-INIZCTEOSA-N	310.328	3.337	30	50	DGEA	
Cc1nnc(S)n1/N=C/c1ccc(Cc2ccccc2)s1	2791257	CPSLTDGJMDWZJF-MHWRWJLKSA-N	314.439	3.410	30	50	DGEA	
C/C(=N\Nc1nnc2c(n1)[nH]c1ccc(C)cc12)c1ccccn1	4577645	BHUYEOXYNASOEO-SRZZPIQSSA-N	317.356	3.046	30	50	DGEA	
C=CCC(=O)N1CCC[C@H](C(=O)c2cc(C)c(OC)c(C)c2)C1	15062120	FQAKESMMDMMCMU-HNNXBMFYSA-N	315.413	3.309	30	50	DGEA	
Cc1ccccc1[C@](C#N)(CCCN1CCN(C)CC1)C(C)C	22575391	WBZFOKDFGOKDEL-FQEVSTJZSA-N	313.489	3.440	30	50	DGEA	
C=C[C@@](C)(C[C@H]1C[C@H]2CC[C@H]1C2)OC(=O)CCN1CCCC1=O	225409848	IUMLVNOKWAQRPJ-GGXPGOJBSA-N	319.445	3.313	30	50	DGEA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1cc(C#N)ccn1	277876027	MSKOWCYUCVGULI-YUELXQCFSA-N	301.390	3.266	30	50	DGEA	
CCCC[C@@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H](C2CC2)O1	1529142113	FDBXTYHFVGWCCH-RTBURBONSA-N	315.461	3.375	30	50	DGEA	
Cc1ccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)cc1	2210607	CUDZJQWVYCIQIR-OAHLLOKOSA-N	306.390	3.121	30	50	DGEA	
CCc1ccccc1OC1CN(C(=O)c2ccc(C#N)cc2)C1	91690975	ZDYGWVWAMVGHTD-UHFFFAOYSA-N	306.365	3.024	30	50	DGEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@H]12	253488017	VMSHHLDIVCLEKR-WAXPSYRMSA-N	303.446	3.396	30	50	DGEA	
N#Cc1c(F)cccc1NCc1nc(COc2ccccc2)n[nH]1	302306977	ZUVIDFLBBNCPOP-UHFFFAOYSA-N	323.331	3.007	30	50	DGEA	
COc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cc1C#N	328621962	ICJMYWKLCOUQFM-YLJYHZDGSA-N	322.408	3.434	30	50	DGEA	
CC[C@H](C)n1nc(C(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1C	871072350	JVSMHIVDMDSWTN-JTQLQIEISA-N	322.372	3.163	30	50	DGEA	
C=CC[C@H](C(=O)N1CC[C@@H](c2cnccn2)C1)c1ccccc1	952995785	YSJHIWAVXUECSX-SJORKVTESA-N	307.397	3.152	30	50	DGEA	
CCC(CC)CN(CCC#N)Cc1cnc(-c2cncnc2)nc1	2325778290	PEDYWLPIZRMDSW-UHFFFAOYSA-N	324.432	3.085	30	50	DGEA	
N#CCCN(Cc1ccccc1)C(=O)c1ncc(C#N)cc1Cl	2325853895	GJMKVWCEMAOMBX-UHFFFAOYSA-N	324.771	3.163	30	50	DGEA	
S=C(NCc1ccccc1)N/N=C/c1c[nH]c2ccccc12	459571	MHDGBZYCDLGKBG-UDWIEESQSA-N	308.410	3.166	30	50	DGEA	
CCCCCCCOc1ccc([C@@]2(C)NC(=O)NC2=O)cc1	2836031	YOQXFIJVEOBJTJ-QGZVFWFLSA-N	304.390	3.090	30	50	DGEA	
Cc1ccc(S(=O)(=O)NN=CC2=C(Cl)CCCC2)cc1	257359251	ZGTNAMFBPDOPHI-UHFFFAOYSA-N	312.822	3.326	30	50	DGEA	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1sc(C)nc1CC(C)C	281219746	DNRQMQOZDIPTSZ-HIFRSBDPSA-N	322.474	3.361	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2sccc2C)cn1	328619091	FJWCFJOMAHGFNL-UONOGXRCSA-N	319.430	3.498	30	50	DGEA	
CN1CC[C@@H](C/N=C(/O)Cc2cccs2)[C@@H]1c1cccnc1	328628550	NVSNGZZDGBIMTD-YOEHRIQHSA-N	315.442	3.335	30	50	DGEA	
CC1(C)OB(c2ccc(Cl)cc2OC(F)F)OC1(C)C	1857778417	IBJWAJCIJVCCES-UHFFFAOYSA-N	304.529	3.241	30	50	DGEA	
N#Cc1ccc(-n2cc(-c3ccc([C@H]4CCCN4)cc3)nn2)cc1	2325857661	KRSXZGHJVWRBRN-GOSISDBHSA-N	315.380	3.230	30	50	DGEA	
N#Cc1c2c(c(-n3ccnc3)n3c1nc1ccccc13)CCCC2	83769	PILVSMGIETVYJK-UHFFFAOYSA-N	313.364	3.424	30	50	DGEA	
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1	85562	MQEPVWKVIBIVDU-UHFFFAOYSA-N	311.410	3.185	30	50	DGEA	
CSc1ccc(/C=N/S(=O)(=O)CCc2ccccc2)cc1	121513	OETOALVNISVNLU-GHRIWEEISA-N	319.451	3.400	30	50	DGEA	
C#CCOC(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1	2913579	FJCPDPKOIXCIIJ-UHFFFAOYSA-N	313.740	3.382	30	50	DGEA	
COc1cccc(/C=C/C(=O)c2c(O)cccc2OC)c1OC	48057077	YEVYMTIMFBHWQT-ZHACJKMWSA-N	314.337	3.314	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCC[C@H]2CN(CC)CC)N=N1	2325891590	PLIWRWONGUZNPJ-INIZCTEOSA-N	318.465	3.065	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1c(C)nn(CC)c1C	55392909	UTBNQGZOIJZNKJ-UHFFFAOYSA-N	323.440	3.424	30	50	DGEA	
O=C(c1ccccc1)C1CCN(C(=O)C#Cc2ccccc2)CC1	174955672	DYYLERMDGRAWPP-UHFFFAOYSA-N	317.388	3.160	30	50	DGEA	
C=CCC1(OC)CCN(C(=O)Nc2cc(C)nn2C(C)C)CC1	95521293	DHEQINAOSHFLIH-UHFFFAOYSA-N	320.437	3.361	30	50	DGEA	
CC(C)c1nocc1CN[C@H]1CCC[C@H]1C1(C#N)CCOCC1	2325773872	QKBTZOLQMGOKGK-CVEARBPZSA-N	317.433	3.377	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C(c4ccccc4)=C[C@@H]23)C1(C#N)C#N	104283023	LCBHZFLCUUWZEX-XLAORIBOSA-N	308.344	3.199	30	50	DGEA	
N#C[C@@H](NC(=O)Cc1ccc(Cl)s1)c1ccc(F)cc1	252494938	OIQXFQSIMLPAOV-GFCCVEGCSA-N	308.765	3.464	30	50	DGEA	
CCOc1cc(Cl)c(CN2CCC[C@H](C#N)C2)cc1OC	215326159	KDAFCNUKXLYTSN-GFCCVEGCSA-N	308.809	3.483	30	50	DGEA	
CN(CCNc1ncc(C#N)cc1Cl)Cc1ccc(F)cc1	362128724	HSIYUKUWLNQYSG-UHFFFAOYSA-N	318.783	3.290	30	50	DGEA	
N#CC1(C(=O)Nc2ncn(C3CCCCC3)n2)CCCCC1	182665389	CWVOBJLLMHNXJJ-UHFFFAOYSA-N	301.394	3.196	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCCC(=O)N3)N=N1	952882815	XSFWTHOEILZUCZ-UHFFFAOYSA-N	324.384	3.256	30	50	DGEA	
N#C[C@H]1CCC[C@H](NCc2sncc2Br)C1	1615001445	RWVSIBTYMADEQQ-IUCAKERBSA-N	300.225	3.078	30	50	DGEA	
CC(=O)/N=C(\Nc1nc(C)cc(C)n1)Nc1ccc(C)cc1C	13153887	BRHYTVZBLSDETP-UHFFFAOYSA-N	311.389	3.137	30	50	DGEA	
CC1=NN=C(O)/C1=N\Nc1cccc(C(=O)Nc2ccccc2)c1	16134005	MDERWWDLJWAWNN-UHFFFAOYSA-N	321.340	3.053	30	50	DGEA	
CC(C)(C#N)CCCN1CC[C@@](CO)(Cc2ccc(F)cc2)C1	377529328	BMCCSRZQKITBFC-LJQANCHMSA-N	318.436	3.383	30	50	DGEA	
C#CCCC1(CCC(=O)N(Cc2nccs2)CC2CC2)N=N1	2325898658	QZCKSAVSIZYGME-UHFFFAOYSA-N	316.430	3.237	30	50	DGEA	
CCCCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CCC2	4035236	BDEAVOSAIFACJI-CQSZACIVSA-N	313.397	3.476	30	50	DGEA	
CC(C)(C)OC(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1	47539670	RKPTZUCMGFGTAC-UHFFFAOYSA-N	315.417	3.047	30	50	DGEA	
CC1(C)OB(c2cc(Br)cc(F)c2F)OC1(C)C	169746283	PFZXDLSNBLEISL-UHFFFAOYSA-N	318.954	3.027	30	50	DGEA	
CC(C)(/C=C/B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C	222714200	XVMNOHJTGYNWCZ-ZHACJKMWSA-N	311.231	3.477	30	50	DGEA	
C[C@H](N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)C1CCC1	328626335	LOUQXCJFGFBNKJ-IAOVAPTHSA-N	302.418	3.456	30	50	DGEA	
CCc1nnsc1/C(O)=N/C[C@H]1CCCc2sc(C)nc21	328636418	VLOLTCAGQMBXTO-SECBINFHSA-N	322.459	3.290	30	50	DGEA	
C=C[C@@H]1OCC[C@H]1/N=C(/O)c1c(O)cc(Cl)cc1Cl	331315574	IZHDDPBOFZWRAE-KOLCDFICSA-N	302.157	3.347	30	50	DGEA	
CC(=O)Nc1ccc2nc(CN3CCC[C@](C)(C#N)C3)ccc2c1	826679650	IFPVOQTZGMPWAN-LJQANCHMSA-N	322.412	3.319	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCC(=O)OC	55387380	IUPZZVUTFINODA-SJORKVTESA-N	313.397	3.414	30	50	DGEA	
CC(C)Oc1ccc(NC(=O)[C@H](O)c2ccccc2)cc1C#N	154008662	YBXSUMSVLVEHSQ-QGZVFWFLSA-N	310.353	3.018	30	50	DGEA	
CC1(C)CCCN(C(=O)c2ocnc2-c2ccccc2)[C@H]1C#N	296600364	GBILBESEVVUQNC-AWEZNQCLSA-N	309.369	3.496	30	50	DGEA	
CCCN(CC#Cc1ccccc1)C(=O)c1ccc(CO)cc1	55089143	HDCMVXASAAJGSA-UHFFFAOYSA-N	307.393	3.083	30	50	DGEA	
CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)c1ccccc1C#N	82156508	GZJSFXVUJFMBAB-MRXNPFEDSA-N	319.408	3.157	30	50	DGEA	
CCCOC[C@@H]1CCN(C(=O)Nc2ccc(C)c(C#N)c2)C1	96150187	QRMSISFOVBZPCG-CQSZACIVSA-N	301.390	3.147	30	50	DGEA	
N#CCC(=O)Nc1ccc2[nH]c(Cc3ccccc3F)nc2c1	153662950	MHDPQEYLLNRWHQ-UHFFFAOYSA-N	308.316	3.145	30	50	DGEA	
N#Cc1ccc(N2CCC[C@](O)(C(F)(F)F)CC2)cc1Cl	376753923	ZITJQWKAMPESFY-CYBMUJFWSA-N	318.726	3.495	30	50	DGEA	
COc1cccc([C@H]2CCN2Cc2cc(C#CCO)cs2)c1	828644549	CSAMFLDIGUHGHI-GOSISDBHSA-N	313.422	3.048	30	50	DGEA	
COc1ccccc1CNc1nc(C)c([N+](=O)[O-])c(C)c1C#N	20792124	HZMCMERYMXEIGZ-UHFFFAOYSA-N	312.329	3.099	30	50	DGEA	
N#C[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C1	72481274	YYQSIXBNXWLJSO-ZDUSSCGKSA-N	321.359	3.275	30	50	DGEA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@]43C)[C@H]1CCC2=O	257357426	NYLSQMMWVJMFFO-WXZMURBJSA-N	300.398	3.122	30	50	DGEA	
C[C@@]1(C#N)CCCN(C(=O)N[C@@H]2CCOC3(CCCCC3)C2)C1	612376805	CXLIDJPYFAFYSM-WBVHZDCISA-N	319.449	3.204	30	50	DGEA	
COc1ccccc1[C@@H]1CC(=O)N(C)C2=C1C(=O)CC(C)(C)C2	2472735	DMZLGGXKBAEQMQ-ZDUSSCGKSA-N	313.397	3.284	30	50	DGEA	biogenic
CC(=O)N(c1ccccc1)[C@H]1C=C(Nc2ccccc2)C(=O)C1	4663749	TYMHVZFTOAYCRP-KRWDZBQOSA-N	306.365	3.377	30	50	DGEA	
C=C(C)CN(CC)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1	12315131	ZFGGNBZYDLOLIV-KRWDZBQOSA-N	320.477	3.230	30	50	DGEA	
Cn1cc(C#N)cc1C(=O)Nc1nc2c(s1)CCCCCC2	81050192	ITACUVCVQJVBGM-UHFFFAOYSA-N	314.414	3.265	30	50	DGEA	
C#CCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	733246853	TWCQWGFXAOFPMX-UHFFFAOYSA-N	315.376	3.292	30	50	DGEA	
COC(=O)[C@@H]([C@@H](c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]	4839293	GCGXBTKYDQGCMJ-DLBZAZTESA-N	324.336	3.118	30	50	DGEA	
N#Cc1cccc(N2CCC(c3nccn3CC3CCC3)CC2)n1	91943000	HOFDATTWRLHAPD-UHFFFAOYSA-N	321.428	3.334	30	50	DGEA	
CC[C@H](NC[C@@H](CCO)c1ccccc1)c1cccc(C#N)c1O	863983349	GGDZIHVGTWTYLA-MJGOQNOKSA-N	324.424	3.471	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc(F)c1F	6820283	PIERTKPBYJLFON-JTQLQIEISA-N	305.324	3.212	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)[C@H]1CC(Cc2ccccc2)=NO1	14975752	VDBZAGDWQMXDER-ATZDWAIDSA-N	324.424	3.496	30	50	DGEA	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2n(c1=O)CCS2	471952	FEXFJCPURPGDLW-UHFFFAOYSA-N	324.192	3.194	30	50	DGEA	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C)cc1	4858044	GLIYADHNEDXQKT-UHFFFAOYSA-N	304.371	3.018	30	50	DGEA	
C=C(C)COc1c(CNC[C@H]2CC(CC)=NO2)cccc1OC	55225132	PVUXLGHAZKEKDP-MRXNPFEDSA-N	318.417	3.295	30	50	DGEA	
CN(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCCCC1	169745788	YTYXLMDYYHVPOF-UHFFFAOYSA-N	316.254	3.150	30	50	DGEA	in-vitro
CC(C)n1cc(C#N)c(NC(=O)c2cc(F)cc3cccnc23)n1	253416464	DWSILEKIWNIYJW-UHFFFAOYSA-N	323.331	3.275	30	50	DGEA	
C[C@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc21	408512989	FEAGWMXJHNVABE-UYAOXDASSA-N	304.393	3.358	30	50	DGEA	
CCCCCCCC(=O)N[C@H]1CCO[C@@H](c2cnn(C)c2)C1	408518160	VUZHJIWMJJOHTP-JKSUJKDBSA-N	307.438	3.117	30	50	DGEA	
C#Cc1ccc(-c2n[nH]c([C@@H]3CCO[C@H]3c3ccccc3)n2)nc1	1775986738	VEDWULVMPQGUJG-WBVHZDCISA-N	316.364	3.093	30	50	DGEA	
C=CCc1cccc(Cl)c1OCCN1CCN(CC)CC1	20390532	IZGNZBSTFDQGGP-UHFFFAOYSA-N	308.853	3.085	30	50	DGEA	
C[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1cccs1	328639787	XCMWSIBOLAHGSV-VHRBIJSZSA-N	305.403	3.277	30	50	DGEA	
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)CCc2cccs2)cnn1C	328608971	BUJFJPXBNIMDEF-GOEBONIOSA-N	319.430	3.209	30	50	DGEA	
COc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]4O[C@@H]4[C@@H]23)cc1	254791202	QZRAZJPLWWPGSQ-WHRSFKOUSA-N	315.369	3.056	30	50	DGEA	
C=CCn1ncc(CN2CCN(c3cc(C)ccc3C)CC2)c1C	820505371	ZUZBFDYYAQVSGI-UHFFFAOYSA-N	324.472	3.317	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@@H]2CC=CC[C@H]2C(F)(F)F)N=N1	1875368650	HVXDVHSPIGVNMN-VXGBXAGGSA-N	313.323	3.355	30	50	DGEA	
CCCCCCCCCCCCOC(=O)CN1CCNC1=N	1772491246	CHQWNKQAOREMRJ-UHFFFAOYSA-N	311.470	3.290	30	50	DGEA	
Cc1ccc2c(ccc[n+]2CC(=O)c2ccccc2[N+](=O)[O-])c1	6450405	KGCSTKXOBBCLJC-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
C#CCCC1(CCNC(=O)c2scnc2C2CCCC2)N=N1	2325891148	UAJNLHYVZZPXNL-UHFFFAOYSA-N	316.430	3.496	30	50	DGEA	
CC(=O)N1CC(=O)C2=Cc3ccccc3[C@@H](c3ccccc3)[C@H]2C1	3131414	HFFFAUCINSYPLU-PZJWPPBQSA-N	317.388	3.263	30	50	DGEA	
CC[C@H](C#N)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	593447801	FZIKTPOYMBXXEE-MRVPVSSYSA-N	324.262	3.244	30	50	DGEA	
N#Cc1c[nH]c(C(=O)N2CCCC[C@@H]2CCc2cccc(O)c2)c1	952985967	UWIWYWQNQLLLFD-MRXNPFEDSA-N	323.396	3.219	30	50	DGEA	
COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1	444936	OIGMYPWBXAJQLM-UHFFFAOYSA-N	309.365	3.070	30	50	DGEA	
COc1ccc(C(=O)C[n+]2cccc3cc(OC)ccc32)cc1	2260724	RJVQFWBGLSECHP-UHFFFAOYSA-N	308.357	3.027	30	50	DGEA	
C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccccc1	3897854	QEXFBTWEHWPJHE-SRZZPIQSSA-N	314.352	3.262	30	50	DGEA	
N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	63539381	HFNKQEVNSGCOJV-HNNXBMFYSA-N	306.373	3.466	30	50	DGEA	world
CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12	170006251	FLWZNQBWMLPGLP-UHFFFAOYSA-N	311.190	3.097	30	50	DGEA	
Cc1ccccc1[C@@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170007585	LXTCTKHENNRIFL-SFHVURJKSA-N	324.229	3.376	30	50	DGEA	
C=C[C@](C)(O)CC(=O)NCC1(c2cccs2)CCCCC1	253420457	XKBBGYHJAIYKJQ-INIZCTEOSA-N	307.459	3.393	30	50	DGEA	
C[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nnnn1C	189798624	YEEVGINQUXEDLD-LBPRGKRZSA-N	320.356	3.047	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1	667029253	VQDXBDVWYSXTEE-ZIAGYGMSSA-N	300.402	3.494	30	50	DGEA	
N#Cc1sc2ccccc2c1N1CCCC2(C1)OCCO2	1615587468	MPZOMUGAEOFCJM-UHFFFAOYSA-N	300.383	3.116	30	50	DGEA	
C=CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1	2381143	SWKTZNOJDJKBQI-UHFFFAOYSA-N	306.358	3.443	30	50	DGEA	
CCOc1cc(C#N)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	4828857	LAOWENWDNQKTRX-UHFFFAOYSA-N	312.281	3.084	30	50	DGEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	4832387	KKTASDANKZZOIJ-GQCTYLIASA-N	311.293	3.262	30	50	DGEA	aggregator
C=CCOc1ccccc1OCCCN1C[C@H](C)O[C@@H](C)C1	20652647	FGIOIGOZSVBXRB-HOTGVXAUSA-N	305.418	3.130	30	50	DGEA	
C=CCN(Cc1ccco1)C(=O)CC(=O)Nc1ccccc1C	65458630	OXAAZSMTTTVJPZ-UHFFFAOYSA-N	312.369	3.131	30	50	DGEA	
N#CC1(c2ccccc2)CCN(C(=O)CCc2ccncc2)CC1	97436823	YXTVHKYQHILOMO-UHFFFAOYSA-N	319.408	3.098	30	50	DGEA	
CC1(C)OB(c2ccc3c(c2)C(=O)c2ccccc2-3)OC1(C)C	169745854	RPEULEQBKDIQDZ-UHFFFAOYSA-N	306.170	3.197	30	50	DGEA	in-vitro
CC(=O)Nc1nc(COc2ccc(C#N)c(Cl)c2)cs1	190249904	KIVIBKXDHCRMIL-UHFFFAOYSA-N	307.762	3.206	30	50	DGEA	
N#Cc1ccsc1NC(=O)CN1CC[C@@H]2CCCC[C@H]2C1	239321982	IZMZXISIJWRYSS-JSGCOSHPSA-N	303.431	3.070	30	50	DGEA	
Cc1cc(C)nc(-c2cccc(C(=O)N3CCC[C@H](C#N)C3)c2)n1	299801534	ZDQKKQBFYBSKPU-OAHLLOKOSA-N	320.396	3.136	30	50	DGEA	
C#CCCC1(CCNC(=O)c2c(F)ccc3ccncc23)N=N1	2325891540	NLDZPTRMRUMUEB-UHFFFAOYSA-N	310.332	3.069	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccc2c(c1)OCO2	1422980	FQJOJPJVIILVRF-NSHDSACASA-N	314.337	3.089	30	50	DGEA	biogenic
N#Cc1c(N)nc2c(c1-c1ccccc1-c1ccco1)CNCC2	72134262	UUVKHEAHQSDLTA-UHFFFAOYSA-N	316.364	3.108	30	50	DGEA	
CCOC(=O)c1cc(Br)c(C(F)F)c(C#N)c1	263623454	HQKPWEAISBPIMP-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C[C@H](Cc1ccccn1)NC1CCN(c2ccc(C#N)cc2)CC1	594514518	KJGOOZOSDGPNTM-MRXNPFEDSA-N	320.440	3.143	30	50	DGEA	
O/C(=N/[C@@H]1CCOC2(CCC2)C1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	330250531	GYFOLYFSWYVKNH-RGGMIXCSSA-N	318.461	3.416	30	50	DGEA	
CN(C)/C=C/C(=C\C(=O)C(F)(F)F)Nc1ccc(F)cc1	5719509	NSJVWZSRKSURAR-ANKZSMJWSA-N	302.271	3.328	30	50	DGEA	
C=C(C)CN(CC)C(=O)C(=O)Nc1ccccc1-c1ccncc1	154676731	QDLCDFBLXGNNRB-UHFFFAOYSA-N	323.396	3.112	30	50	DGEA	
C=CCn1c(S)nnc1Cc1ccc(OCC)c(OCC)c1	17055052	GLVVONFKBLDXHW-UHFFFAOYSA-N	319.430	3.141	30	50	DGEA	
N#Cc1ccccc1-c1ccc2c(c1)OC[C@@H](N1CCCC1)[C@@H]2O	426423740	RMGZHNHGIYTFIX-UYAOXDASSA-N	320.392	3.115	30	50	DGEA	
C#CCCC1(CCNC(=O)Cc2nc(C(C)C)c(C)s2)N=N1	1875381470	WEYVHBQKMZYJIG-UHFFFAOYSA-N	318.446	3.199	30	50	DGEA	
O=C1C=C(Nc2ccc(I)cc2)CCC1	5174254	IPZOTRUUMVRCBD-UHFFFAOYSA-N	313.138	3.340	30	50	DGEA	
CCCOc1cc(-c2nc(=S)[nH]c(O)c2C#N)ccc1OC	5009603	XIZBGHINHOVTFV-UHFFFAOYSA-N	317.370	3.181	30	50	DGEA	
CCC[C@@]1(COC)CCCN1C(=O)c1ncc(C#N)cc1Cl	331321439	JZSXNRJAZAAAMV-INIZCTEOSA-N	321.808	3.028	30	50	DGEA	
N#CCc1cccc(NC(=O)N[C@H]2CCOC23CCCCC3)c1	931687711	ZQBKMGGRVIZDSK-INIZCTEOSA-N	313.401	3.366	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/c2cccc(C)c2)CC1	449175	MEOOVTRLXDBZQB-HMMYKYKNSA-N	309.413	3.160	30	50	DGEA	
OC(C#CCN1CCCCC1)(c1ccccc1)c1ccccc1	1228056	MGWAMKURIHGGNO-UHFFFAOYSA-N	305.421	3.412	30	50	DGEA	endogenous,in-man
CCOC(=O)C[n+]1c(Cc2ccccc2)sc2ccccc21	2870893	PYWJIDYCUDJIAZ-UHFFFAOYSA-N	312.414	3.343	30	50	DGEA	
CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1	4050298	CONHBNHIYPPSDW-CXUHLZMHSA-N	303.343	3.309	30	50	DGEA	
C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1	4845628	FSHCDLDEPDJIEN-UHFFFAOYSA-N	311.337	3.290	30	50	DGEA	
C=CCN(Cc1ccccc1OC)C(=O)CCc1cccnc1	55166966	IRYUZEKBFSLHAR-UHFFFAOYSA-N	310.397	3.238	30	50	DGEA	
O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1ccccc1	100509398	ROCKULJGBMKWIA-LDADJPATSA-N	311.362	3.353	30	50	DGEA	
Cc1ccc([C@@H]2COCCN2Cc2cc(F)ccc2C#N)o1	160483956	HQBMRCMYIANHAV-INIZCTEOSA-N	300.333	3.172	30	50	DGEA	
CC[C@@H](C/N=C(/O)N1CCCCO1)Oc1ccccc1Cl	328681327	CKVIYGMSTKKALB-LBPRGKRZSA-N	312.797	3.439	30	50	DGEA	
CCCSc1nnc(N/N=C(\C)c2cccc(OC)c2)[nH]1	6399856	RDZXNAHPODMLJE-MHWRWJLKSA-N	305.407	3.152	30	50	DGEA	
C=CCCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	11912787	OXMRHLZNGOUHBP-MRXNPFEDSA-N	322.408	3.443	30	50	DGEA	
C[C@@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1=CCCCC1	67966927	DJFIIYONWHXCGX-OAHLLOKOSA-N	311.425	3.428	30	50	DGEA	
C=CCN(C(=O)c1cn(-c2ccc(C)cc2)nn1)c1ccccc1	121205450	VLTPOUKYDDZRGO-UHFFFAOYSA-N	318.380	3.409	30	50	DGEA	
C=C(C)[C@@H]1Cc2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2C1	519151	JGBFYSBLLQUYAU-CQSZACIVSA-N	316.426	3.028	30	50	DGEA	biogenic
CN(C)/C=C/C(=O)c1c(Cl)c(Cl)cc2c1OCCO2	4088953	QIDQFQSCCOVRDN-ONEGZZNKSA-N	302.157	3.023	30	50	DGEA	
C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O	26892735	SMKRKQBMYOFFMU-UAGQMJEPSA-N	300.398	3.449	30	50	DGEA	in-vitro
CN1CCC[C@H](CNCc2cc(C#N)n(C)c2)[C@H]1c1ccccc1	367490927	YQEOATJOMBKYAI-UYAOXDASSA-N	322.456	3.069	30	50	DGEA	
C=CCn1c(SCCC2COC2)nnc1-c1ccccc1	1775999546	OMGUGOSLUXYIFY-UHFFFAOYSA-N	301.415	3.260	30	50	DGEA	
CC[C@H](C)Oc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1	4916489	IKNNAUUEXMBMCX-SWLSCSKDSA-N	313.397	3.475	30	50	DGEA	
Cc1ccccc1[C@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	170007588	LXTCTKHENNRIFL-GOSISDBHSA-N	324.229	3.376	30	50	DGEA	
N#C[C@H]1CCCN(Cc2cnc3c(-c4ccccc4)cnn3c2)C1	67856211	WNEUOQFGMNIESC-OAHLLOKOSA-N	317.396	3.132	30	50	DGEA	
CC[C@](C)(C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1	285694305	CGRMOJCKXYSRTG-IJEWVQPXSA-N	324.783	3.365	30	50	DGEA	
OC[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95682123	MSOLHCPBFWYOSH-UWTATZPHSA-N	316.066	3.014	30	50	DGEA	in-vitro
CC/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3	13482113	PMSFYEBPIBXFAM-QGMBQPNBSA-N	320.418	3.034	30	50	DGEA	
N#Cc1nccnc1N1CCc2c(Cl)cc(Cl)cc2C1	301673696	AWVTZGCZKOAOIK-UHFFFAOYSA-N	305.168	3.218	30	50	DGEA	
COC(=O)c1ccccc1NC(C)=C1C(=O)c2ccccc2C1=O	467757	PRXKCPBIALMHQB-UHFFFAOYSA-N	321.332	3.238	30	50	DGEA	
C=CC(=O)N[C@@H](CCCCCCCCCC)CS(=O)(=O)O	114734354	MPLIJWMZXSTSDQ-AWEZNQCLSA-N	319.467	3.076	30	50	DGEA	
CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(C(=O)O)c2)cc1	126588692	ODERFDQTYMAFAR-BJMVGYQFSA-N	309.321	3.239	30	50	DGEA	
COc1ccc(/C=C2/COc3ccc(F)cc3C2=O)cc1C#N	132658573	OXFZBIJAROEJEB-QPEQYQDCSA-N	309.296	3.365	30	50	DGEA	
COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC	4042476	SRSBUHVXNLHWHU-CMDGGOBGSA-N	314.337	3.314	30	50	DGEA	biogenic,in-vivo
CC[C@@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(C)cc1	4685120	IIGQIJNZWDDYTH-MRXNPFEDSA-N	312.369	3.016	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1[C@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2	4686943	AQMBZJFAYLBACQ-GHIPVUKMSA-N	324.424	3.031	30	50	DGEA	biogenic
C=CCn1cc(CN(C)CCCN2CCCCCC2)c(C)n1	55226059	HBBYIZJQQPSHNT-UHFFFAOYSA-N	304.482	3.075	30	50	DGEA	
CC[C@H](CC#N)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C	496080691	JOCWBQVTOLZYNH-RBSFLKMASA-N	309.454	3.304	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3ccccn3)C2)N=N1	952882381	VFJPSDDFKLECBF-OAHLLOKOSA-N	310.401	3.143	30	50	DGEA	
N#C[C@@H]1C(O)=NC(N2CCc3ccccc3C2)=NC12CCCCC2	17028434	RGDTVFJAHXWFTK-MRXNPFEDSA-N	322.412	3.213	30	50	DGEA	
C=CCn1c(=S)[nH]c2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	460086	WQMBBKOPQYLGRE-JTQLQIEISA-N	322.455	3.404	30	50	DGEA	
CCSC1=N/C(=C\c2ccc(C(=O)OC)cc2)C(=O)S1	4755267	JKLZQZNTTZPZFZ-FLIBITNWSA-N	307.396	3.197	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC(=O)N2	105227692	IRHRXMLIAVVPHC-SGFSRKTBSA-N	301.430	3.387	30	50	DGEA	
C=C(C)COc1ccccc1C(=O)N(C)Cc1nccn1CC	55414946	LROCEQQAXPPMOY-UHFFFAOYSA-N	313.401	3.130	30	50	DGEA	
OC(=Nc1cnn(Cc2ccncc2)c1)[C@@H]1CCC(F)(F)C1	330024300	AGUGTAKXTYDXQE-GFCCVEGCSA-N	306.316	3.350	30	50	DGEA	
CC(=O)Nc1ccc(C=NN=Cc2ccc(NC(C)=O)cc2)cc1	254566250	IJZPLXLJPCGXJX-UHFFFAOYSA-N	322.368	3.056	30	50	DGEA	
CC1(C)OB(c2cnc(Cl)c(C(F)(F)F)c2)OC1(C)C	169745254	DHNHWFXDOLYRBO-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	in-vitro
CC(=O)OC1CC(C)(C)N(OC(=O)c2ccccc2)C(C)(C)C1	140954	CRUMXUQXUADPES-UHFFFAOYSA-N	319.401	3.343	30	50	DGEA	
C=C(C)COc1ccc2oc(C)c(C(=O)OCCOC)c2c1	1797708	KJQZSKKHQUTQOK-UHFFFAOYSA-N	304.342	3.499	30	50	DGEA	biogenic
C=CCn1cc(CN(C)CCc2nc3c(C)cccc3[nH]2)c(C)n1	55271464	IHRKQEUWSPWKSM-UHFFFAOYSA-N	323.444	3.237	30	50	DGEA	
N#Cc1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)[C@H]1CCCN21	1386622	BXUXPVWVMRMHJT-QGZVFWFLSA-N	321.355	3.213	30	50	DGEA	
C=C[C@H](CC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1	262278234	ZAPGFSIHQHTDBR-IUDNXUCKSA-N	301.386	3.106	30	50	DGEA	
COc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1	1257952	OTXIMGRGLLRPFF-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2	6402051	WNQIOHHXJIZPHX-UHFFFAOYSA-N	306.387	3.046	30	50	DGEA	
COc1ccccc1CC1CCN(C(=O)C(C)(C)C#N)CC1	239882112	DAHRTJPKFLGMDZ-UHFFFAOYSA-N	300.402	3.026	30	50	DGEA	
C=CCc1ccc(C(=O)N2CCC[C@@](CO)(CCC)C2)cc1	244641225	GLQGCRLXESUUBF-IBGZPJMESA-N	301.430	3.430	30	50	DGEA	
N#Cc1ccnc(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)c1	247636362	DREGJQSGEJJJAF-OALUTQOASA-N	318.424	3.054	30	50	DGEA	
CN=[S@](C)(=O)c1cccc(N=C(O)[C@@H]2CCCCC(O)=N2)c1	328598343	LOIMBJFSIYYROM-WHEQGISXSA-N	323.418	3.260	30	50	DGEA	
Cn1ccc(CC/N=C(/O)N2CCCC3(CCCCC3)CC2)n1	329883082	QRVXTAJJAJLJIL-UHFFFAOYSA-N	318.465	3.313	30	50	DGEA	
COc1ccc(C)cc1[N]N=C1C=CC(O)=C2C1=CC=C[N+]2=O	334157698	KNGWVJGIZFUOTC-UHFFFAOYSA-O	309.325	3.168	30	50	DGEA	
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc(C#N)cc2)c1	55393333	APBGLBVWHICADB-UHFFFAOYSA-N	308.381	3.326	30	50	DGEA	
C=CCn1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1	55413218	ZHZMYSDSTIVGME-UHFFFAOYSA-N	301.438	3.030	30	50	DGEA	
CCOc1ccc(CN2C(=O)/C(=N/O)c3cc(C)ccc32)cc1	150162300	DYBVUOHFVXPTJR-HTXNQAPBSA-N	310.353	3.119	30	50	DGEA	
Cc1nsc(NC(=O)C[C@H](C)c2c(C)noc2C)c1C#N	281182545	NYJJXFPHLXOZAU-ZETCQYMHSA-N	304.375	3.060	30	50	DGEA	
CCCCn1ncc(N/C(O)=N/C[C@@H]2CCO[C@@H](C)C2)c1C	330626602	JCFABBDKFXJJTP-GXTWGEPZSA-N	308.426	3.133	30	50	DGEA	
N#Cc1cccc(N2CCC3(CC2)OCCc2ccsc23)n1	351888768	QCAHBFCMSCZKHQ-UHFFFAOYSA-N	311.410	3.083	30	50	DGEA	
Cc1cc(=NC(=O)[C@@H](Sc2ccc(C#N)cc2)C(C)C)[nH]o1	2325744173	GXSVBIVSOGFXNN-HNNXBMFYSA-N	315.398	3.032	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2cc3ncccc3s2)N=N1	2325891507	LOBFEBNZILCKNX-UHFFFAOYSA-N	312.398	3.268	30	50	DGEA	
COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1OC	454617	JLRIHNNWFBQKEI-UHFFFAOYSA-N	305.337	3.428	30	50	DGEA	
C=CCN1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O	1127275	VQMKTGRAZVCULB-GQLYJEGOSA-N	301.367	3.474	30	50	DGEA	
C=CCc1cc(C)cc(C)c1OCCN1CCN(CC)CC1	20390378	QTFBHXUUPDPEDB-UHFFFAOYSA-N	302.462	3.048	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)Cn1ccnc1	55392956	ZOOMVTBAJSMEDH-MSOLQXFVSA-N	307.397	3.358	30	50	DGEA	
COc1ccc(-n2ccnc2-c2cccc(C#N)c2)c(OC)c1	65530206	KWWFNARTZPFPFJ-UHFFFAOYSA-N	305.337	3.428	30	50	DGEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(O)cc1	100639883	WKVXNLPOQAJULV-UHFFFAOYSA-N	307.349	3.404	30	50	DGEA	
CCc1nnc(C[C@@H]2CC[C@H](Nc3ccc(C#N)c(C)n3)C2)o1	1775957588	CJJZHDPLGBTZFC-OCCSQVGLSA-N	311.389	3.030	30	50	DGEA	
C#CCCC1(CCC(=O)NCCO[C@@H]2CCCC[C@@H]2C)N=N1	1775994915	QQPSSFPSJYPBBR-LSDHHAIUSA-N	305.422	3.054	30	50	DGEA	
COc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)c(OC)c1	467625	QSFKSYXQYHCTEI-UHFFFAOYSA-N	323.348	3.469	30	50	DGEA	
O=C1CCCC2=C1[C@@H](c1cccnc1)n1c(nc3ccccc31)N2	541455	NYXKRSOMCIRCRZ-GOSISDBHSA-N	316.364	3.453	30	50	DGEA	
N#Cc1cc(Br)cnc1N[C@@H](CN)C1CCCCC1	261600685	PWJGVGKFSRGVGG-ZDUSSCGKSA-N	323.238	3.035	30	50	DGEA	
O/C(=N/Cc1ccccc1)NC[C@H]1CCO[C@@H]1c1ccccc1	328623121	IWSITEJVYWDXOP-QZTJIDSGSA-N	310.397	3.468	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)c(C)o1	328635500	UWNYLAMGHCDAHK-NORZTCDRSA-N	317.389	3.425	30	50	DGEA	
O/C(=N/[C@H]1CCCOC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F	331104847	HYSHNCFRMKFCGP-RYUDHWBXSA-N	320.286	3.112	30	50	DGEA	
CCOc1ccc(C[N+]2C(=O)C(=NO)c3cc(C)ccc32)cc1	343516947	NUDKSIYXUSMZPQ-UHFFFAOYSA-N	310.353	3.084	30	50	DGEA	
Oc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1	89705	SHWBASTYCBOBMK-CXUHLZMHSA-N	305.790	3.366	30	50	DGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccoc1C	6697154	NRXFZAJYKJKENE-UHFFFAOYSA-N	323.352	3.466	30	50	DGEA	
Cc1ccccc1C[C@]1(CO)CCCN(c2ncccc2C#N)C1	67982082	ZAJNEXHFDWAAOD-HXUWFJFHSA-N	321.424	3.083	30	50	DGEA	
Cc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1	169902939	QLTJUMXQHFQRIV-UHFFFAOYSA-N	302.101	3.193	30	50	DGEA	
COc1cccc([C@H]2CN(c3c(C#N)cccc3C#N)CCO2)c1	302911328	ZOSHYUXPSYSBMM-GOSISDBHSA-N	319.364	3.016	30	50	DGEA	
Cc1cccnc1CNC(=O)CC1=C(c2ccccc2)CCC1=O	426712319	ZOJUQFZIKWYYPS-UHFFFAOYSA-N	320.392	3.213	30	50	DGEA	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC2CCCC2)cc1	613367	ABMSNZAIXIPHSO-KRWDZBQOSA-N	314.385	3.225	30	50	DGEA	
CCOC(=O)/C(=N\OCc1ccc(Cl)cc1Cl)C(C)=O	12346283	UNEDOGHECYQYIH-VBKFSLOCSA-N	318.156	3.018	30	50	DGEA	
COc1ccccc1C[C@H](C)CC(=O)Nc1ccc(C#N)cn1	110288474	BLYWVVHZMRJMLG-ZDUSSCGKSA-N	309.369	3.169	30	50	DGEA	
CCc1nc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)co1	328611289	LBGPKTZPANTJGS-CZUORRHYSA-N	300.358	3.319	30	50	DGEA	
CC1(C)OB(C2=CC[C@H](N3CCC(F)(F)C3)CC2)OC1(C)C	382687246	GLXJAEFPTNASCA-ZDUSSCGKSA-N	313.197	3.438	30	50	DGEA	
CC(/C=C/c1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1	4366147	ILXDPISQYSFQJZ-LNCIWOMLSA-N	314.410	3.363	30	50	DGEA	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	5042292	KSUOQVLUPQLNQH-UHFFFAOYSA-N	309.152	3.471	30	50	DGEA	aggregator
N#CC1(C#N)[C@@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@@H]32)C1(C#N)C#N	216382106	NZLAZQYFEXGYBX-BGTYHANMSA-N	308.344	3.199	30	50	DGEA	
COc1cccc([C@@H](C#N)NC(=O)/C=C(\C)C(C)(C)C)c1OC	222077558	AMRRRGWMKIZKEX-IEZBTEQYSA-N	316.401	3.377	30	50	DGEA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(C#N)c[nH]1	299799097	XFHAMLHGGPDRNT-LJQANCHMSA-N	307.397	3.326	30	50	DGEA	
Cn1cc(/C(O)=N/[C@@H]2C[C@@H]2C2CCCCC2)c([C@@H]2CCOC2)n1	328644874	ZMLFCFMGTDHQGM-IIAWOOMASA-N	317.433	3.197	30	50	DGEA	
Cc1nnccc1N/C(O)=N/C1CCC(C(F)(F)F)CC1	330142805	YMCSCSTVNANNAW-UHFFFAOYSA-N	302.300	3.232	30	50	DGEA	
COC1CCN(c2c(C#N)cnc3c(Cl)cccc23)CC1	408524417	UKAPBZITSDISEW-UHFFFAOYSA-N	301.777	3.375	30	50	DGEA	
CN1Cc2cc(OCc3ccc(C#N)cc3Cl)ccc2C1=O	438921593	VVRFLBLADGLQPQ-UHFFFAOYSA-N	312.756	3.376	30	50	DGEA	
CCn1cc(CN(C)Cc2cc(-c3ccccn3)no2)cc1C#N	826773305	IGMIUGOXYRTEBS-UHFFFAOYSA-N	321.384	3.062	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H](C)c2ccc(N(C)C)cc2)N=N1	952883139	UQBNEFQZBDKRIT-CQSZACIVSA-N	312.417	3.286	30	50	DGEA	
C=CCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21	6014781	XEEDXWNKBUCDDF-UHFFFAOYSA-N	311.429	3.461	30	50	DGEA	
Cc1noc(C)c1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328615755	ZBSWIRNAJGMYEB-GDBMZVCRSA-N	300.358	3.374	30	50	DGEA	
C[C@@H]1CC(O)=N[C@H](/C(O)=N/C2CCN(CC3CCCC3)CC2)C1	328792365	RHYLKPMMTMQHTR-BBRMVZONSA-N	321.465	3.353	30	50	DGEA	
Cc1c(/N=C/c2cccc(F)c2)c(=O)n(C)n1-c1ccccc1	484357	HMCWKZBOHBBVIB-UDWIEESQSA-N	309.344	3.374	30	50	DGEA	
CN(C(=O)C1(C#N)CCCC1)c1ccc(-c2ccccc2)nn1	152880691	DVQIHGBRWIBPJN-UHFFFAOYSA-N	306.369	3.190	30	50	DGEA	
Cn1cnc(-c2ccccc2)c1NC(=O)c1ccc(F)c(C#N)c1	408516285	NPSYGXVRGDIFLT-UHFFFAOYSA-N	320.327	3.350	30	50	DGEA	
N/C(=N\OC(=O)CCc1ccccc1)c1ccccc1Cl	13497514	PWAGQTMZHGQQKN-UHFFFAOYSA-N	302.761	3.136	30	50	DGEA	
CCOC(=O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1	194376	RGFPWQSFMXFCGU-UHFFFAOYSA-N	315.369	3.117	30	50	DGEA	
C=CCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)F	2875173	BKQMFVYKFHIZGU-UHFFFAOYSA-N	320.238	3.087	30	50	DGEA	
Cc1ccccc1CN(CCN(C)C)Cc1cccc(C#N)c1	55401237	INGDRBGHOOVQCP-UHFFFAOYSA-N	307.441	3.431	30	50	DGEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccccn1	238997468	AHSOXWLUVQLVMK-UHFFFAOYSA-N	315.789	3.164	30	50	DGEA	
C[C@H](c1cccc(C#N)c1)N(C)C[C@H](O)C[C@@H](O)c1ccccc1	878728733	QEVJAVNZSYYBCD-CDHQVMDDSA-N	324.424	3.036	30	50	DGEA	
Cc1c(Cl)cnc(N2CCCC[C@@H]2c2cnn(C)c2)c1C#N	408455748	DXSYMFALMUYNDC-OAHLLOKOSA-N	315.808	3.380	30	50	DGEA	
O=C(O/N=C/c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	2534635	MWGPVNLCAQLRJO-CXUHLZMHSA-N	304.689	3.439	30	50	DGEA	
COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1	188283	GPUHZEKWKMJOIP-KRWDZBQOSA-N	322.364	3.206	30	50	DGEA	
N#Cc1cc(F)c(C(=O)N2CCC(OC3CCC3)CC2)c(F)c1	333230323	YBJTXTRNKDWPRW-UHFFFAOYSA-N	320.339	3.010	30	50	DGEA	
N#CC1(c2ccccc2)CCN(Cc2cccc3ccnn23)CC1	1138804272	DHDMZWJAYXLOMZ-UHFFFAOYSA-N	316.408	3.392	30	50	DGEA	
C=CCn1cc(CN(Cc2ccsc2)[C@H](CC)CO)c(C)n1	55386552	TVVKSARWAPTUTB-QGZVFWFLSA-N	319.474	3.212	30	50	DGEA	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C4=C(CCCCC4)[C@@H]23)C1(C#N)C#N	104285185	PDGHWYWPQIVIIO-QAETUUGQSA-N	300.365	3.376	30	50	DGEA	
CC(C)(C)c1ccc(C(=O)NC/C(O)=N/CCCCF)cc1	328594083	OFQQXMQOZGFESA-UHFFFAOYSA-N	308.397	3.420	30	50	DGEA	
CC/N=C(/O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)o1	328597658	INZUGHZHJPEARG-UHFFFAOYSA-N	323.393	3.114	30	50	DGEA	
C=CC[C@@H](C)NC(=O)[C@@]1(CC)CCCN1C(=O)OC(C)(C)C	771668330	CCVZMUQLZJYDBW-CXAGYDPISA-N	310.438	3.247	30	50	DGEA	
CSCC[C@@H](/N=C(\O)c1cc(C(C)(C)C)oc1C)C(=O)O	82162336	WFOGPUUAMVNMPS-LLVKDONJSA-N	313.419	3.396	30	50	DGEA	
CC1(C)[C@H](/N=C(/O)C[C@@H]2CCCCC(O)=N2)[C@@H]2CCCO[C@H]21	328669800	MFEICUFAJNOOTR-YXAMBPQSSA-N	308.422	3.436	30	50	DGEA	
N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(Cl)c1	74598	WKSNSRCFCNRPGE-UHFFFAOYSA-N	310.737	3.152	30	50	DGEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O	4025846	XGUHPTGEXRHMQQ-BGJMDTOESA-N	302.414	3.060	30	50	DGEA	endogenous,in-man
CCN(CC)[P+](C)(c1c(C)nc2ccccn12)N(CC)CC	4531169	HASMMKSGEOCZTL-UHFFFAOYSA-N	321.429	3.429	30	50	DGEA	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)/C=C/c1ccccc1	4886985	NWURZDZPOXUCMD-DHZHZOJOSA-N	314.772	3.411	30	50	DGEA	
CCOC(=O)c1cnc(N=C(O)[C@H]2CSc3ccccc32)[nH]1	328589843	DRYIEZUHUKDAIK-JTQLQIEISA-N	317.370	3.064	30	50	DGEA	
O=C1CCCC2=C1[C@H](c1ccncc1)n1c(nc3ccccc31)N2	1275924	XIJQQDHEMLDADR-SFHVURJKSA-N	316.364	3.453	30	50	DGEA	
CC(=NO)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1	245240025	JWEDEUVVSKCOOW-UHFFFAOYSA-N	306.321	3.260	30	50	DGEA	
C[C@@H](/N=C(/O)C1CCCCC1)C(O)=Nc1nncn1C1CC1	329121035	QHLOSQZUAONSME-SNVBAGLBSA-N	305.382	3.126	30	50	DGEA	
C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(C)nn1	67804229	MAKMHZWVOJGGGH-KRWDZBQOSA-N	312.417	3.026	30	50	DGEA	
CCN1CC[C@H](N(C)C(O)=Nc2cccc(C#N)c2C)C[C@@H]1C	331207634	VCHRGUNTOKSQKL-BBRMVZONSA-N	314.433	3.217	30	50	DGEA	
Cc1nsc(N2CCC3(CC2)C[C@@H]3CN(C)C2CC2)c1C#N	367349070	RJFUWCPQHCEMIQ-CYBMUJFWSA-N	316.474	3.024	30	50	DGEA	
Cc1ccccc1-n1cc(C(=O)N[C@@H](C#N)C2CCCCC2)cn1	176624044	MYZMXBSZRYLWHZ-KRWDZBQOSA-N	322.412	3.383	30	50	DGEA	
CC(C)c1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)no1	96163506	HOADGYGLDZTLTD-UHFFFAOYSA-N	323.396	3.496	30	50	DGEA	
CCN(CC)c1ccc(/C=N/c2ccccc2C(N)=O)c(O)c1	497373	NPTWCGCXFZMBMY-UDWIEESQSA-N	311.385	3.088	30	50	DGEA	
CCn1ncc(-c2c(C#N)c(N)nc3c2CCCCCC3)c1C	19840840	UNKLZFDYYBWYMW-UHFFFAOYSA-N	309.417	3.386	30	50	DGEA	
C=CCN(CCSc1ccccc1)C(=O)[C@@H](C)n1ccnc1	65396583	UHZSUJRZURLWNX-OAHLLOKOSA-N	315.442	3.251	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)C(=O)c1cnn2c1CCCC2	72156496	KFBOAHMXPDLRJF-UHFFFAOYSA-N	313.376	3.187	30	50	DGEA	
Cc1nccn1C[C@@H]1CCCN1c1ccc(C#N)c(Cl)c1	225598671	QZHSCIVMOOARJG-HNNXBMFYSA-N	300.793	3.386	30	50	DGEA	
CCCCCCCCCC(=O)Nc1c(C)nc2ncnn2c1O	334163130	MFCKULUYLZRRGL-UHFFFAOYSA-N	319.409	3.218	30	50	DGEA	
COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccoc2C2CC2)cc1	408515795	JSACBALOWMMULH-HNNXBMFYSA-N	324.336	3.127	30	50	DGEA	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N(C)CCCc1cnn(C)c1)C2	67559289	CQWSAHUREIDGTB-LPHOPBHVSA-N	315.461	3.194	30	50	DGEA	
CN(CCc1nccs1)c1nc(C(F)(F)F)ccc1C#N	157823799	DYJWATOZLWZJLH-UHFFFAOYSA-N	312.320	3.107	30	50	DGEA	
Cn1cc(/C=C2/CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cn1	222056965	APSRDSRKTNTMJD-GOBHWCIESA-N	309.325	3.158	30	50	DGEA	
N#Cc1c(I)cccc1OC(F)(F)F	263623899	LQFUYHHLPYFPNL-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
CC(C)N(C)c1ccccc1N=C(O)CCc1cnn(C)c1	328589803	GNDLULIXUYXKNW-UHFFFAOYSA-N	300.406	3.486	30	50	DGEA	
CCCc1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N	85675	OPENRZDXLWBGKW-UHFFFAOYSA-N	320.396	3.148	30	50	DGEA	
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	8437018	AERBNCYCJBRYDG-KSZLIROESA-N	317.514	3.119	30	50	DGEA	endogenous,in-man
O=C1/C(=C\c2ccc3c(c2)OCCO3)COc2ccc(F)cc21	109196025	OBLNREVUXRHSHJ-GHXNOFRVSA-N	312.296	3.256	30	50	DGEA	
CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccccc2C(C)(C)C#N)C1	591653656	VGXZPUZEEJSDEU-WBVHZDCISA-N	324.428	3.173	30	50	DGEA	
C=CCN(Cc1ccccc1Cl)C(=O)CC[C@H]1CCOC1=O	55167516	KHPZQOUTBFMLAQ-ZDUSSCGKSA-N	321.804	3.198	30	50	DGEA	
O/C(=N/Cc1cc[nH]n1)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2	328604164	IRGVXLSNNZVFRM-VQIMIIECSA-N	324.428	3.169	30	50	DGEA	
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(O)cc1	5376335	XQERNURYXMSZQH-ZROIWOOFSA-N	314.341	3.423	30	50	DGEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1F	1857800038	XHFZDBARMWOCKR-VXLYETTFSA-N	311.316	3.495	30	50	DGEA	
O=C(/C=C\Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2	4905343	KOSBDVUJNFAJRT-FPLPWBNLSA-N	312.281	3.132	30	50	DGEA	
C[C@@H](N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C	328587176	CWELDEDXLIUPFA-HUUCEWRRSA-N	321.424	3.353	30	50	DGEA	
CC(O)=Nc1ccn([C@@H]2CCN(C/C=C/c3ccccc3)C2)n1	328630818	QFVBNQGZOXERBY-ZGRWHYIRSA-N	310.401	3.451	30	50	DGEA	
C[C@@H](N[C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1	330440775	PYMGMKPJOKZKDN-RHSMWYFYSA-N	313.445	3.246	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@@]35C)[C@@H]1CCC2=O	257346127	RPCXNBAEOGUYLZ-KJBMIMPDSA-N	304.430	3.090	30	50	DGEA	
N#CC1(CCCOc2cccc(-c3ncccn3)n2)CCOCC1	1875304403	JLTOMWQNFULVBU-UHFFFAOYSA-N	324.384	3.018	30	50	DGEA	
N#C[C@H]1CC[C@@H](N2CCC(CN3CCc4ccccc43)CC2)C1	225677829	QWVWECKROXZVOQ-PKOBYXMFSA-N	309.457	3.453	30	50	DGEA	
Cc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1	4159991	MXHCWDATULSUQL-PUMYGXPMSA-N	323.421	3.159	30	50	DGEA	
N#Cc1c(N)nc(C(Cl)(Cl)Cl)nc1-c1ccccc1	440383	JIXMJZQZELWHHM-UHFFFAOYSA-N	313.575	3.424	30	50	DGEA	
C#CCSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1	2179078	REGRBRZXQAHIHG-UHFFFAOYSA-N	306.390	3.419	30	50	DGEA	
Cc1c(Cl)cccc1NC(=O)CCNc1ccc(C#N)nc1	301495703	BPOZZCHMCLADEW-UHFFFAOYSA-N	314.776	3.356	30	50	DGEA	
Cn1cc(-c2ccnc(C=Cc3c(F)cc(C#N)cc3F)n2)cn1	1857529652	BBFIUKQRICMTMG-UHFFFAOYSA-N	323.306	3.197	30	50	DGEA	
N#Cc1nc(-c2ccccc2Cl)oc1NC[C@H]1CCCO1	467545	FAEDIVYJBHSBHR-SNVBAGLBSA-N	303.749	3.458	30	50	DGEA	
Cc1ccc2c(ccc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)c1	5710509	AGLGXQIXODQPFI-UHFFFAOYSA-N	307.329	3.227	30	50	DGEA	
CCc1nc(C)cc(N2CCC(C#N)(c3ccccc3)CC2)n1	65493584	AOHGNZBBFINJEI-UHFFFAOYSA-N	306.413	3.409	30	50	DGEA	
N#Cc1nc(-c2ccccc2F)oc1NCCCn1ccnc1	334163244	XRXRNXNGXHJCBW-UHFFFAOYSA-N	311.320	3.051	30	50	DGEA	
N#Cc1c(F)cccc1N1C[C@H](O)C[C@@H]1c1ccc(F)cc1	339788278	MZGJZJRMETXUSH-CXAGYDPISA-N	300.308	3.149	30	50	DGEA	
C#CCCC1(CCC(=O)NCc2ccnc(C(F)(F)F)c2)N=N1	952880328	FNYYAAWBOYQELX-UHFFFAOYSA-N	324.306	3.072	30	50	DGEA	
N#CCc1ccc(NC(=O)c2ccc(Br)o2)cc1	37327	ZIDKPRBQWCUOPG-UHFFFAOYSA-N	305.131	3.360	30	50	DGEA	
C=C(C)CN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2ccccc21	4842475	SRYIZTBJVAQXOZ-FQEVSTJZSA-N	318.376	3.327	30	50	DGEA	
C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H]1C=CCC1	71769994	MEJAMCWDQKTNIB-AWEZNQCLSA-N	317.385	3.059	30	50	DGEA	
CC1CC(C#N)(C(=O)N2CC(C)(C)[C@@H]2c2nccn2C2CC2)C1	952890757	BQBMDWMPTWDDAF-FHBSJOOWSA-N	312.417	3.067	30	50	DGEA	
COc1ccccc1C/C(N)=N/OC(=O)c1ccc(Cl)cc1	4171312	DHZVBUCLNCCEHR-UHFFFAOYSA-N	318.760	3.020	30	50	DGEA	
CS(C)(=O)=Nc1ccc(-c2cnc3ccc(C#N)cn23)cc1	2325826255	VUIKWDOJALFWRF-UHFFFAOYSA-N	310.382	3.232	30	50	DGEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCN1CCCC1=O	55413607	CCJFDZBEGGCVBC-IRXDYDNUSA-N	316.445	3.067	30	50	DGEA	
C=CCc1cc(C)cc(C)c1OCCCN1CCN(C)CC1	20652683	LTRVTBWSFZJKEM-UHFFFAOYSA-N	302.462	3.048	30	50	DGEA	
CCCc1occc1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2	253432275	XZSONINBLYTNHC-CYBMUJFWSA-N	312.373	3.040	30	50	DGEA	
Cc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(C#N)cc32)c1	1386640	PUQAVNYYLGEOLA-SFHVURJKSA-N	317.392	3.382	30	50	DGEA	
Cc1csc(NC(=O)c2noc3c2CCCCC3)c1C#N	288903658	TWIKXGZMACSJDT-UHFFFAOYSA-N	301.371	3.437	30	50	DGEA	
COc1cc(/C=N/O)ccc1OC(=O)c1ccccc1Cl	220978632	NMPQVWGHAJWKLW-RQZCQDPDSA-N	305.717	3.376	30	50	DGEA	
CCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]	169904672	UVKYLDTXFMBULW-UHFFFAOYSA-N	320.198	3.106	30	50	DGEA	in-vitro
CC(C)(C)OC(=O)N1CCC[C@H](B2OC(C)(C)C(C)(C)O2)C1	169996224	XIVFJLQPKAVJRP-LBPRGKRZSA-N	311.231	3.480	30	50	DGEA	
CC1(C)OB(c2ccc(-c3nc4cccnc4o3)cc2)OC1(C)C	200795894	GOMJPLWLFBFJGW-UHFFFAOYSA-N	322.173	3.189	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@H](O)C[C@H]1c1ccc(F)cc1	339783988	SUFGGZMIEORIQR-MSOLQXFVSA-N	314.335	3.144	30	50	DGEA	
Cc1ccc([C@H]2CCCN2C(=O)COc2ccccc2C#N)o1	265298504	UGHZBTNTWCKZBZ-OAHLLOKOSA-N	310.353	3.202	30	50	DGEA	
N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccc1	4577027	AFSPDMVYLXZASM-UHFFFAOYSA-N	309.152	3.471	30	50	DGEA	
CCO[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C12CCC2	157735495	ZBLJVWYENQDCOK-LSDHHAIUSA-N	301.346	3.226	30	50	DGEA	
C=C[C@@](C)(CCOC)C(=O)N1CCC[C@H](c2ccncc2)CC1	1616037227	CWOZDXIFVJYRPN-LPHOPBHVSA-N	316.445	3.407	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1[C@@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	4686946	AQMBZJFAYLBACQ-YSCXQKKWSA-N	324.424	3.031	30	50	DGEA	biogenic
Cc1[nH]nc2c1[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2	6995452	PTZKYSSXHZXQEM-HNNXBMFYSA-N	308.385	3.314	30	50	DGEA	
CCc1cc(-c2cc(-c3ccc(C)cn3)nc(N)c2C#N)on1	71760875	LBLCRFHQENZHAF-UHFFFAOYSA-N	305.341	3.123	30	50	DGEA	
COc1cc(N[C@@H](C)CCC/N=C/N(C)C)c2ncccc2c1	95918059	ZRGJEIQZKOYPCK-ITRAFESCSA-N	314.433	3.414	30	50	DGEA	
CCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	5417173	YGGRVJIJEMGVTG-ISLYRVAYSA-N	316.426	3.478	30	50	DGEA	
CSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1	13125101	KBDWJCKGKPHQGO-VMPITWQZSA-N	302.351	3.272	30	50	DGEA	
CCN/C(=N/S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	16448045	HBBUVIWOCMKKAR-UHFFFAOYSA-N	322.817	3.085	30	50	DGEA	
CC1(C)OB(c2ncc(C(F)(F)F)cc2Cl)OC1(C)C	170018342	LXZAUNXTBAAQQU-UHFFFAOYSA-N	307.508	3.053	30	50	DGEA	
COc1ccc2c(c1)CC[C@H]([C@@H]1CCC(=O)[C@]1(C)CC=O)C2=O	252516511	SZHLXKSGZMPRPE-JTDSTZFVSA-N	314.381	3.015	30	50	DGEA	
CC[C@@H](C)n1nc(N/C(O)=N/CC2(C3CC3)CCC2)cc1C	329186997	GRTUNPKDOWHNKY-GFCCVEGCSA-N	304.438	4.069	30	50	DGEA	
Cc1cc(C)nc(N=C(O)c2sc(CC3CC3)nc2C)n1	329594013	BGSUBKUNJLDBDS-UHFFFAOYSA-N	302.403	3.447	30	50	DGEA	
C=CCCc1ccccc1NC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	626555250	QZVFQZFZELFTOK-USXIJHARSA-N	300.402	3.182	30	50	DGEA	
CCCCc1n[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc12	170007363	WIKLNRRFUHKZOW-UHFFFAOYSA-N	300.211	3.205	30	50	DGEA	
N#CCC[C@@H](C#N)CN1CCC(c2ncccc2Cl)CC1	375932586	MQSNXPQAVUPRJR-ZDUSSCGKSA-N	302.809	3.358	30	50	DGEA	
C=CCC1(NC(=O)C=C)C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C	1875368824	RKXWBJWVNKHRIT-UUVAVEHKSA-N	320.433	3.165	30	50	DGEA	
N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F	127186	PQEAWKICBGNEFF-UHFFFAOYSA-N	306.300	3.135	30	50	DGEA	
C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CCCC[C@H]2C(F)(F)F)C1	252515042	GETVCDPVRHHLSB-FRRDWIJNSA-N	305.388	3.402	30	50	DGEA	
C[C@@H]1C[C@H](C(O)=Nc2cn(C)nc2-c2ccccc2)CC(O)=N1	329653887	FABSDKOPYUCSAI-YPMHNXCESA-N	312.373	3.430	30	50	DGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc2c(nc1O)CCCC2	1565529493	OXORVLLCSXSLSU-ZFWWWQNUSA-N	312.413	3.401	30	50	DGEA	
C=CCNCC[C@H]1CCC(=O)N1CCc1ccc(Cl)cc1	12194083	BBBXFNJELCUCRL-MRXNPFEDSA-N	306.837	3.039	30	50	DGEA	
COCc1cc(C)nc(NC2CC(C)(C)NC(C)(C)C2)c1C#N	4593948	GBGFBQVPTCMOQT-UHFFFAOYSA-N	316.449	3.129	30	50	DGEA	
C[C@@H]1CCC/C(=N\NS(=O)(=O)c2ccc(Cl)cc2)C1	5093419	AKLZITCECTUCBB-ABQLBJTMSA-N	300.811	3.184	30	50	DGEA	
Cc1ccccc1C[C@]1(CO)CCCN(c2cc(C#N)ccn2)C1	67679149	CEZARBRYKAITKU-HXUWFJFHSA-N	321.424	3.083	30	50	DGEA	
C[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O	100287971	LCXGWRPFOGNEDT-JTQLQIEISA-N	306.402	3.398	30	50	DGEA	
N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)c1	318446084	OWZQPKJOGIRRQU-CGTJXYLNSA-N	302.393	3.213	30	50	DGEA	
N#Cc1ccc(C(F)(F)F)nc1N1CC[C@@H](c2ccncc2)C1	599102746	RJESYRYWLRCSTE-CYBMUJFWSA-N	318.302	3.361	30	50	DGEA	
CC[C@H](C)Oc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CCC2	4035555	BGKKGNYGEGSUJV-JSGCOSHPSA-N	313.397	3.475	30	50	DGEA	
COc1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1	6556059	TUOUSXIDTKJBOO-OQLLNIDSSA-N	316.411	3.186	30	50	DGEA	
N#Cc1ccc(N2CC[C@@H](Nc3ccc4c(c3)CCC4)C2=O)cc1	114745481	NELWQHZEKAKPLY-LJQANCHMSA-N	317.392	3.264	30	50	DGEA	
CC/C=C(\C)[C@@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3	135912462	ZGELXJGFVSYQGG-VJLQDKCZSA-N	324.384	3.179	30	50	DGEA	
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO	261492892	LYPOGFXAKORPQZ-GZGHINKLSA-N	322.489	3.447	30	50	DGEA	biogenic
CC#CC(=O)N1C[C@H](C)O[C@@H](c2cccc(C(F)(F)F)c2)C1	293621490	DVKZZOFEFUJMQC-SMDDNHRTSA-N	311.303	3.017	30	50	DGEA	
Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@@H]1CCCc2occc21	328623160	IYRDLLSJQFUESK-XJKCOSOUSA-N	315.373	3.125	30	50	DGEA	
C[C@H](C/N=C(/O)[C@H]1CCCc2sccc21)c1nncn1C	329265972	CPQZEJOYKFZXPY-PWSUYJOCSA-N	304.419	3.057	30	50	DGEA	
C=CCn1cc(CN2CCN(c3cc(C)cc(C)c3)CC2)cn1	670469152	DCFYXUQQTRIYBL-UHFFFAOYSA-N	310.445	3.008	30	50	DGEA	
C#CCCC1(CCC(=O)N[C@H]2c3cccc(F)c3O[C@H]2C)N=N1	1875381711	FGPMMUQAJOXSAP-XHDPSFHLSA-N	315.348	3.120	30	50	DGEA	
C#CCCC1(CCC(=O)Nc2c(OC)ccc3c2CCC3)N=N1	2325892353	KPUUFNANEGGZQF-UHFFFAOYSA-N	311.385	3.478	30	50	DGEA	
Cc1nn([C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1C#N	239352612	ACQSIVKRSXISKE-JTQLQIEISA-N	322.290	3.282	30	50	DGEA	
C#CCCC1(CCC(=O)N2CCCN(c3ccccc3)CC2)N=N1	952879998	CUQLZHZLMKGTOT-UHFFFAOYSA-N	324.428	3.081	30	50	DGEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1	5911686	UPUFGCBENWZJIU-GZTJUZNOSA-N	310.382	3.498	30	50	DGEA	
OC(=Nc1ccc(Cl)cn1)N1CCC[C@H](OCC2CC2)C1	330258676	MRVPYEVFFWOGCJ-ZDUSSCGKSA-N	309.797	3.172	30	50	DGEA	
N#Cc1ccnc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1	1117245330	WEMRZLGHOCWTOR-CQSZACIVSA-N	303.369	3.214	30	50	DGEA	
CN1CCC[C@@H](C#CC(O)(c2ccccc2)c2ccccc2)C1	1234573	CFJKVVGMVJHFFV-SFHVURJKSA-N	305.421	3.268	30	50	DGEA	
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O	21984281	KPRGOTLNGIBVFL-GINZOMEDSA-N	302.414	3.058	30	50	DGEA	biogenic,in-vitro
CC(C)C[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1	248262470	MVLLBTZXHWXQCD-RBUKOAKNSA-N	300.446	3.409	30	50	DGEA	
COc1ccc(-c2nnc(S)n2N=Cc2ccc(C)cc2)cc1	252429302	AROZNJWMQROWNO-UHFFFAOYSA-N	324.409	3.433	30	50	DGEA	
Cc1cc(/C(O)=N/C2CCN([C@H](C)c3ccccc3)CC2)cnn1	329826328	IQSBCXHZRNLWPF-OAHLLOKOSA-N	324.428	3.315	30	50	DGEA	
N#Cc1ccc(CN2C[C@H](O)C[C@H]2c2ccc(F)cc2)cc1F	343556722	LERCWBOIOYTUSL-AEFFLSMTSA-N	314.335	3.144	30	50	DGEA	
CSCC[C@H]1c2nc[nH]c2CCN1Cc1ccccc1C#N	67771792	FTEHHIAAYWUWRV-INIZCTEOSA-N	312.442	3.134	30	50	DGEA	
Cc1nc(C(F)(F)F)ccc1C(=O)N(C1CC1)C1(C#N)CCC1	330275481	LOBZGTCRPCAHCY-UHFFFAOYSA-N	323.318	3.460	30	50	DGEA	
N#Cc1ccc(N[C@@H]2CCCn3ncnc32)cc1C(F)(F)F	267820473	XEFZKVDOLVLFOE-GFCCVEGCSA-N	307.279	3.116	30	50	DGEA	
N#Cc1cc(I)ccc1OC(F)(F)F	263623416	HHJWNOZLGZDWKD-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
CC1(C)OB(c2ccccc2CNCc2ccccc2)OC1(C)C	169746346	HBPOPQBBBLJNPW-UHFFFAOYSA-N	323.245	3.276	30	50	DGEA	
CC(C)(C)NCc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1	169951856	QWZYIVGIIXWWLQ-UHFFFAOYSA-N	307.218	3.013	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2c(O)cccc2OC)c(OC)c1	48057080	MHICSHASZRDTSE-CSKARUKUSA-N	314.337	3.314	30	50	DGEA	
CC1(C)OB(c2ccc(C(F)(F)C(F)F)cc2)OC1(C)C	1875389799	ILZDHKOHVHGNEK-UHFFFAOYSA-N	304.092	3.343	30	50	DGEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(OC)cc12	198652706	RIEKOKLABHBCGI-RYMBOPBQSA-N	323.440	3.140	30	50	DGEA	
CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cc(C)oc2C)cn1	328617023	CHIZWGMROWBYKJ-JKSUJKDBSA-N	317.389	3.338	30	50	DGEA	
NC(=S)N/N=C(\c1ccccc1)C12CC3CC(CC(C3)C1)C2	16134130	PGIRXIIXIDFXFM-CAPFRKAQSA-N	313.470	3.440	30	50	DGEA	
Cc1cc(C)nc(NC(=O)N(CCC#N)Cc2ccccn2)c1	125624082	QYKFJBYVSYGALD-UHFFFAOYSA-N	309.373	3.041	30	50	DGEA	
C#CC(=O)N(Cc1ccccc1)Cc1cc2ccccc2nc1O	1875387917	FFIQHWWBRSREMM-UHFFFAOYSA-N	316.360	3.102	30	50	DGEA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)c1cc(C#N)oc1C	280884268	BBDGGEDHOSSLBQ-HNNXBMFYSA-N	312.373	3.044	30	50	DGEA	
C=CCOc1ccccc1OCCCN1C[C@H](C)O[C@H](C)C1	16488923	FGIOIGOZSVBXRB-IYBDPMFKSA-N	305.418	3.130	30	50	DGEA	
COc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1OC	4167709	NXACFINBLMFARF-MDZDMXLPSA-N	315.344	3.329	30	50	DGEA	
CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1	4488851	LNFICSXYVPLQPE-AWEZNQCLSA-N	313.397	3.332	30	50	DGEA	
C=CCSc1nc(=O)c2cnn(-c3ccc(C)c(C)c3)c2[nH]1	18213053	KJRRYLHOYSAFEI-UHFFFAOYSA-N	312.398	3.004	30	50	DGEA	aggregator
CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2cccc(C#N)c2)C1	65398168	AYHIBLUGWGDLGM-SQNIBIBYSA-N	300.402	3.329	30	50	DGEA	
N#Cc1cnc2cc(I)sc2c1Cl	90483688	HBPJFJXTHHLWAZ-UHFFFAOYSA-N	320.542	3.426	30	50	DGEA	
COc1ccc([C@@H]2C[C@@H]2C(=O)[C@H](C#N)C(=O)c2ccoc2C)cc1	242048143	VTFQNYBOXXEANJ-YESZJQIVSA-N	323.348	3.292	30	50	DGEA	
N#Cc1ccc(N2CCC([C@H](O)c3ccc(F)cc3)CC2)cn1	301540280	VGARQCBRBRLGRW-GOSISDBHSA-N	311.360	3.042	30	50	DGEA	
CC1(C#N)CCN(C2CCN(c3ccccc3F)CC2)CC1	670448194	VBGJEYHSHNLQRX-UHFFFAOYSA-N	301.409	3.420	30	50	DGEA	
Cc1cc(CN2CCC(B3OC(C)(C)C(C)(C)O3)CC2)on1	952994646	CDMGVVVQCOXOTP-UHFFFAOYSA-N	306.215	3.041	30	50	DGEA	
CCOc1c(Cl)cc(CNc2cnc(C#N)nc2)cc1OC	1875305224	MYJUSOTWLGZNMR-UHFFFAOYSA-N	318.764	3.021	30	50	DGEA	
Cc1cc(N2CCC(O)(c3ccccc3)CC2)nc(C)c1C#N	2356152160	CSLWKVCXKOJNCK-UHFFFAOYSA-N	307.397	3.058	30	50	DGEA	
N#Cc1c(NC(=O)c2cccnc2Cl)sc2c1CCC2	1002538	SRUMIZCKIRICBY-UHFFFAOYSA-N	303.774	3.409	30	50	DGEA	
CCSC1=N/C(=C\c2cc([N+](=O)[O-])ccc2OC)C(=O)S1	4755236	OKBPBYVMBICBNT-YFHOEESVSA-N	324.383	3.327	30	50	DGEA	
C=CCN(Cc1ccccc1OC)C(=O)c1csc(C)n1	55060584	FASPFUCERHTURP-UHFFFAOYSA-N	302.399	3.289	30	50	DGEA	
COC(=O)[C@@H](C)c1cccc(N=C(O)[C@@H]2CCCCC(O)=N2)c1	328600578	YTKURHGTGWNSKQ-FZMZJTMJSA-N	318.373	3.450	30	50	DGEA	
O/C(=N/Cc1ccc2c(c1)COC2)NC1CCC(F)(F)CC1	328877265	KMEPVZROPUTANG-UHFFFAOYSA-N	310.344	3.298	30	50	DGEA	
C=CCC(CC=C)(NC(=O)CCC(=O)OC)c1ccccc1	1807170	SAACDBJYUKMPKL-UHFFFAOYSA-N	301.386	3.104	30	50	DGEA	
CCCn1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c(C)n1	71498020	KTGRTTYJAATYJH-UHFFFAOYSA-N	318.384	3.179	30	50	DGEA	
COc1ccccc1CC(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1	366561894	UEPLNBOMJIEXIK-MSOLQXFVSA-N	320.392	3.003	30	50	DGEA	
Cc1ccc(N2CCN(C(=O)c3ccccc3C#N)[C@@H](C)C2)cc1	77423714	LKSYJPOPMDHYTG-INIZCTEOSA-N	319.408	3.218	30	50	DGEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)o1	952974312	QZCPJNYIIJXUDN-KRWDZBQOSA-N	323.392	3.209	30	50	DGEA	
Cc1ccnc2c1CCN2C(=O)C(C)(C)Oc1ccc(C#N)cc1	888077515	GESNWSULUNNLLD-UHFFFAOYSA-N	321.380	3.008	30	50	DGEA	
C=CCOc1ccccc1CNCCc1ccc2c[nH]nc2c1	671193370	LEOARPQCCHMXGD-UHFFFAOYSA-N	307.397	3.460	30	50	DGEA	
CC(C)(C)OC(=O)CCC(=O)N[C@H](C#N)c1ccccc1Cl	192350065	UDPKLWLRQBLIJU-CYBMUJFWSA-N	322.792	3.143	30	50	DGEA	
C[C@H](NC(=O)c1ccnc(C#N)c1)c1ccc2c(c1)CCCC2	195051637	SKQGUUGTVRNFSD-ZDUSSCGKSA-N	305.381	3.323	30	50	DGEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1Cl	18219422	UXSFKLIWUUANID-PSLIRLAXSA-N	314.776	3.200	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CCC[C@H]3[C@@H]2CC3(C)C)cc1	6300471	YNDRREKZNJCAKL-SWTLQDTFSA-N	320.458	3.476	30	50	DGEA	
N#Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	303982	JWTZJJFYMCXOPZ-UHFFFAOYSA-N	301.689	3.372	30	50	DGEA	
C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C	489629	NBABXPOMTZGRIX-UHFFFAOYSA-N	316.353	3.080	30	50	DGEA	biogenic
C=CCc1cccc(/C=N/NC(=S)NC2CCCCC2)c1O	4210966	HRXFNBBKHUEIGU-LDADJPATSA-N	317.458	3.251	30	50	DGEA	
CC1(C)OB(c2cc3cc(Br)ccc3o2)OC1(C)C	299738100	UVOGINZXSAKWPZ-UHFFFAOYSA-N	322.995	3.495	30	50	DGEA	
Cc1cc([C@H](C)/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)c(C)o1	328626780	MCLLYXFOLDZEKC-AAEUAGOBSA-N	317.389	3.200	30	50	DGEA	
N#Cc1nc(N2Cc3ccccc3CO2)ccc1C(F)(F)F	340943220	XHFAXBSCUXUYNF-UHFFFAOYSA-N	305.259	3.424	30	50	DGEA	
CCO[C@@H]1C[C@@H](Nc2c(Cl)cccc2C#N)[C@]12CCCO2	612664398	MWGFHQZZOWLQSA-IIAWOOMASA-N	306.793	3.350	30	50	DGEA	
C=CCOc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1	2292606	XVFMQMDAFLMMJO-LJQANCHMSA-N	323.392	3.295	30	50	DGEA	
C=C(C)[C@@H]1CC=C(CN(CCCN(C)C)CCCN(C)C)CC1	4021937	LQXJSGDFIIIKKO-HXUWFJFHSA-N	321.553	3.494	30	50	DGEA	
N#Cc1cccc(I)c1OC(F)(F)F	263623742	KIJTZDDQQNTFJF-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
COc1cncc(-c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)c1	426492822	NZVXDWYVIWCFSZ-CQSZACIVSA-N	321.380	3.133	30	50	DGEA	
C[C@@H](C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1)c1ccsc1	328619090	FJUMEKAVGDTTFZ-TUKIKUTGSA-N	319.430	3.319	30	50	DGEA	
CCCc1occc1C(=O)N1CCC[C@@]2(CCCCO2)[C@@H]1C#N	253430253	IMYFLPHDCPLAGY-WMZOPIPTSA-N	316.401	3.300	30	50	DGEA	
N#Cc1ccc(CN2CC[C@@]3(CCCOC3)C2)c(OC(F)F)c1	341983063	DWMLMOXQGOYBKA-KRWDZBQOSA-N	322.355	3.162	30	50	DGEA	
Cc1cc(NC(=O)N2C[C@H]3[C@H](C2)C3(C)C)c(C#N)cc1N(C)C	408405976	GEECTKRGCZHKLY-KBPBESRZSA-N	312.417	3.052	30	50	DGEA	
Cc1cc(C(=O)NC2(C#N)CC2)cc(Cl)c1Br	225810531	TXJWTMQRECVRGG-UHFFFAOYSA-N	313.582	3.197	30	50	DGEA	
Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)CC(C)C	405021420	HALXBJQLUZKQKW-UHFFFAOYSA-N	317.238	3.279	30	50	DGEA	
O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccc(Cl)cc1	325939	NVTWCKTZPAUWHI-AWQFTUOYSA-N	322.755	3.413	30	50	DGEA	
C=C(C)CCNC(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C	452720937	YIPSNEYNRPDXMF-JTQLQIEISA-N	317.355	3.248	30	50	DGEA	
COc1ccc(C(=O)N(CC#Cc2ccccc2)CC(C)C)o1	65468965	FERGALADOIZXOK-UHFFFAOYSA-N	311.381	3.438	30	50	DGEA	
CCN1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1	71752121	XAYPUOKDHIGCRN-UHFFFAOYSA-N	324.453	3.302	30	50	DGEA	
CN1CC[C@H](N(C)C(=O)c2cccc(-c3cccc(C#N)c3)c2)C1	426739608	DMWDALRVXJEPHS-IBGZPJMESA-N	319.408	3.001	30	50	DGEA	
CCCN(CC#C[C@@](O)(c1ccccc1)c1cccnc1)CCC	2270261	KZOADQRVVFSXQY-OAQYLSRUSA-N	322.452	3.443	30	50	DGEA	
C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc2[nH]cnc2c1	55042590	LZAFQXOWVBDLAH-UHFFFAOYSA-N	321.380	3.400	30	50	DGEA	
C[C@H](N[C@H](C)C(=O)N(C)C)c1ccc(-c2cccc(C#N)c2)cc1	328587177	CWELDEDXLIUPFA-LSDHHAIUSA-N	321.424	3.353	30	50	DGEA	
Cc1nc2ccc(Cl)cn2c1CN1CCC[C@](C)(C#N)C1	670459256	HPMFIAZISXIQPS-MRXNPFEDSA-N	302.809	3.422	30	50	DGEA	
N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCC1	108531	LYMWQYAOHMJILH-UHFFFAOYSA-N	303.749	3.379	30	50	DGEA	
CN1[C@H]2CCC[C@@H]1c1c(nc(N)c(C#N)c1-c1ccsc1)C2	71730418	RZBHNFAAEUKVLH-SMDDNHRTSA-N	310.426	3.345	30	50	DGEA	
CCS[C@@H]1CC[C@@H](N[C@@H](C(=O)OC)c2cccc(C#N)c2)C1	221837890	JIYVQWYAKBIDFZ-BZUAXINKSA-N	318.442	3.036	30	50	DGEA	
C#CCCC1(CCC(=O)NC2(c3cccc(OC)c3)CC2)N=N1	952880289	JTLJVFCHEJWMIK-UHFFFAOYSA-N	311.385	3.156	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1	191134	FUZAWLRDJCKFDH-QGZVFWFLSA-N	311.381	3.136	30	50	DGEA	
C=CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1	2894555	DEJUFYCKGJQJSZ-CABCVRRESA-N	318.804	3.163	30	50	DGEA	
Cc1cn2cc(/C(O)=N/C[C@H](C)c3c(C)noc3C)sc2n1	328648890	IINQNWUFDIYKPU-QMMMGPOBSA-N	318.402	3.417	30	50	DGEA	
Cc1cc(NC(=O)Nc2ccc(O)cc2)c(C#N)cc1N(C)C	242273448	YCTZIHOABACTIX-UHFFFAOYSA-N	310.357	3.282	30	50	DGEA	
C=CCc1cccc2cc(C(N)=O)c(=Nc3ccc(O)cc3)oc12	252504455	BQNVZFNZTCEEAT-UHFFFAOYSA-N	320.348	3.198	30	50	DGEA	
COc1cccc([C@@H](C)CC(=O)N(C)c2oc(C)nc2C#N)c1	1615615756	ZSQZVEZBMUOGLI-NSHDSACASA-N	313.357	3.020	30	50	DGEA	
CC/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(O)cc1	5727570	KTPLLNREHTWCEG-FMQUCBEESA-N	309.413	3.329	30	50	DGEA	
CCCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	20294092	OVCBEXXBJSXPJW-UHFFFAOYSA-N	312.398	3.290	30	50	DGEA	
Cc1nnccc1N=C(O)N[C@H]1c2cccc(F)c2CC[C@H]1C	330167852	ZLOBJCWQROFZEP-QLJPJBMISA-N	314.364	3.383	30	50	DGEA	
CSc1ccccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1	71754495	FZKBRSKGLQXQCZ-GXFFZTMASA-N	322.437	3.274	30	50	DGEA	
CCn1ccnc1[C@@H](NCc1ccc(C#N)cc1)C1CCOCC1	284717643	LFASJFRFEMOYDD-SFHVURJKSA-N	324.428	3.032	30	50	DGEA	
C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257357398	NTXUQUJELIYORY-HSZRPRSMSA-N	318.457	3.240	30	50	DGEA	
C=CCOc1ccccc1CN1CCC[C@@H](C(=O)OCC)C1	2893869	OHOMNOQXIKBNGR-MRXNPFEDSA-N	303.402	3.027	30	50	DGEA	
COC(=O)CC[C@@](C#N)(c1ccccc1)c1cccc(F)c1C#N	3133890	BXBYSWSEFRGUGK-LJQANCHMSA-N	322.339	3.460	30	50	DGEA	
Cc1cc(C)n(-c2cc(N/N=C/c3ccccc3)nc(C)n2)n1	4947082	YUCYOMSUDKOBJI-WOJGMQOQSA-N	306.373	3.034	30	50	DGEA	
CC1=C[C@H](c2ccc(Cl)cc2)n2nc(/N=C(/C)O)nc2N1	95483379	UAPDELYIMLZCAF-GFCCVEGCSA-N	303.753	3.458	30	50	DGEA	
COC(=O)CCCSc1ccc(C(F)(F)F)c(C#N)n1	252483820	FJCMVTFIQKXKDW-UHFFFAOYSA-N	304.293	3.017	30	50	DGEA	
Cn1nc(C(F)(F)F)c(/C=C/C(=O)c2ccccn2)c1Cl	4013614	DOPDPTSQTTVYSV-AATRIKPKSA-N	315.682	3.383	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@]35C)[C@H]1CCC2=O	257346129	RPCXNBAEOGUYLZ-ZOQXCAQHSA-N	304.430	3.090	30	50	DGEA	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	6493593	HJNSUYPWRIWHNL-HNNXBMFYSA-N	311.312	3.034	30	50	DGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CCC[C@H]3[C@H]2CC3(C)C)cc1	25757276	YNDRREKZNJCAKL-MZFSYSMJSA-N	320.458	3.476	30	50	DGEA	
C#CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1	72117365	ZLKMWSVLLQRZGV-OAHLLOKOSA-N	323.396	3.124	30	50	DGEA	
N#Cc1ccc(I)cc1OC(F)(F)F	263625382	ZJPDIGQVCNABMJ-UHFFFAOYSA-N	313.016	3.061	30	50	DGEA	
CN(Cc1cc(C#N)cs1)C(=O)C[C@@H]1OCc2ccccc21	887966161	VHFCRWMOQIDGFE-INIZCTEOSA-N	312.394	3.240	30	50	DGEA	
O=[N+]([O-])c1ccc2nc(/N=C(\O)CN3CCCCC3)sc2c1	19853507	ZUCQCWBXCDXQDY-UHFFFAOYSA-N	320.374	3.278	30	50	DGEA	
NC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1	297670	FXHWEPSVRSADAV-CAOOACKPSA-N	303.705	3.098	30	50	DGEA	
CN1CCC[C@H](C#CC(O)(c2ccccc2)c2ccccc2)C1	1234575	CFJKVVGMVJHFFV-GOSISDBHSA-N	305.421	3.268	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(F)c(F)c1	4488903	ZXDVVUBCGRGDMO-JTQLQIEISA-N	305.324	3.212	30	50	DGEA	
CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccc1F	6263414	WSVCINYHULWZNL-OAHLLOKOSA-N	312.348	3.075	30	50	DGEA	
COC1=C(Cl)C(=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]12Cl	6453285	WHUCNLSNDQAHJS-JGVFFNPUSA-N	308.375	3.324	30	50	DGEA	
Cc1ccc(CN2CCN(/N=C\c3ccccc3F)CC2)cc1	19773284	MXQQJDDRPFKJMF-STZFKDTASA-N	311.404	3.286	30	50	DGEA	
C=CCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21	19940002	XGACPIVEPOSNDV-UHFFFAOYSA-N	307.397	3.496	30	50	DGEA	
Cc1cc(C)c(Br)c(B2OC(C)(C)C(C)(C)O2)c1	169983288	CWURWHNJKZLGOY-UHFFFAOYSA-N	311.028	3.365	30	50	DGEA	
COc1cccc(C#CCN2CCC[C@]2(CO)c2ccccc2)c1	2325772062	STPWJHDWRWUQAI-NRFANRHFSA-N	321.420	3.030	30	50	DGEA	
COc1cc(/C=N/O)ccc1COc1ccc(NC(C)=O)cc1	313003	MKJPMAZHYUQQEU-VCHYOVAHSA-N	314.341	3.041	30	50	DGEA	
CC(C)(C)[C@H]1CCc2c(sc(N3C(=O)C=CC3=O)c2C#N)C1	367172	ZLPOWERLRCXKMS-JTQLQIEISA-N	314.410	3.200	30	50	DGEA	
C=CCOc1c(Br)cc(/C=C/C(=O)O)cc1OC	2899339	DWIBWLXHDMVAGR-SNAWJCMRSA-N	313.147	3.120	30	50	DGEA	
COCc1ccc([C@@H]2CCCN2C(=O)c2cc(C#N)oc2C)o1	253432428	KIEXMYHSYGDPPL-HNNXBMFYSA-N	314.341	3.176	30	50	DGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	253530034	GTFUITFQDGVJSK-IOXPTURASA-N	316.441	3.448	30	50	DGEA	in-vitro
Cc1ccnc(O)c1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1	328610309	HHAQKLIPBCOKEO-GDBMZVCRSA-N	312.369	3.178	30	50	DGEA	
CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2nccs2)cn1	328615532	AWFGCIPCDFVDIP-GXTWGEPZSA-N	320.418	3.155	30	50	DGEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)COC1CCCCC1	328619980	GPRSTLSXOFDUOJ-HOCLYGCPSA-N	321.421	3.039	30	50	DGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1	191138	FUZAWLRDJCKFDH-KRWDZBQOSA-N	311.381	3.136	30	50	DGEA	
CCOc1ccc(C(=O)Nc2ccccc2C#N)cc1[N+](=O)[O-]	310754	PHPLYPIXUHTNGD-UHFFFAOYSA-N	311.297	3.117	30	50	DGEA	
COc1ccc(-c2nc(N3CCCCCC3)nc(O)c2C#N)cc1	5817926	BWEHUUSFLDRMHF-UHFFFAOYSA-N	324.384	3.110	30	50	DGEA	
Cc1ccc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)o1	65526578	IZSUFCAMACHBGZ-UHFFFAOYSA-N	303.427	3.404	30	50	DGEA	
N#CCCN(CC(F)(F)F)C(=O)Cc1ccc(F)cc1Cl	163593144	CKHFQOBGLKKWKH-UHFFFAOYSA-N	322.689	3.326	30	50	DGEA	
N#Cc1cc(F)c(N2C[C@H](O)C[C@@H]2c2cccc(F)c2)c(F)c1	253417104	SJSFEJUZELHKNY-CZUORRHYSA-N	318.298	3.288	30	50	DGEA	
CC#CC(=O)N1CCC[C@@H]1c1c(C)nn(CC(C)C)c1Cl	283197484	MKBPZGLNVHSKLW-CYBMUJFWSA-N	307.825	3.188	30	50	DGEA	
C=C(C)COc1ccccc1NC(=O)[C@H](CC(C)C)NC(C)=O	952968212	KPTRTBBUEGRPNN-INIZCTEOSA-N	318.417	3.131	30	50	DGEA	
N#Cc1ccc(=Nc2ccc(-c3cccc(F)c3F)cn2)[nH]c1	2356166701	KCBVOLITQYDVFN-UHFFFAOYSA-N	308.291	3.459	30	50	DGEA	
C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Oc1ccc(F)cc1F	2893022	ABKPCJYZQKKXBD-STQMWFEESA-N	322.307	3.182	30	50	DGEA	
CC1(C)OB(c2ccc3[nH]c(C(F)(F)F)cc3c2)OC1(C)C	196661646	RKTJALSAZJUXFA-UHFFFAOYSA-N	311.112	3.486	30	50	DGEA	
CCOC(=O)c1cc(C#N)c(C(F)F)cc1Br	263623099	DQHGXTBRQWLCAU-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
C=CCC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1	299767093	DUILUFUXPWKMAR-OAHLLOKOSA-N	308.381	3.053	30	50	DGEA	
C=C(Cl)COc1cc(CN(C(C)=O)C2CC2)ccc1OC	14879008	OYKLRNIEQUAZJC-UHFFFAOYSA-N	309.793	3.337	30	50	DGEA	
Cc1nc2c(n1CC#Cc1cnn(-c3ccccc3)c1)CCCC2	2325772668	MMXGJLGLLWJEBK-UHFFFAOYSA-N	316.408	3.308	30	50	DGEA	
CCc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1	1294312	YFPYTLQIWLHFDN-VCHYOVAHSA-N	309.398	3.073	30	50	DGEA	
Cc1ccc(C(=O)CC2=C(O)C(=O)c3ccccc3C2=O)cc1	4946042	HZNYQWSPVNDRKM-UHFFFAOYSA-N	306.317	3.459	30	50	DGEA	
C=CCn1c(=N)n(CC(=O)c2ccc(C)cc2)c2ccccc21	19853002	PXIVHRITLLMQPC-UHFFFAOYSA-N	305.381	3.300	30	50	DGEA	
C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C	200544782	MDEJTPWQNNMAQF-BVMLLJBZSA-N	321.505	3.103	30	50	DGEA	investigational
N#CCCN(CCC#N)C(=O)c1cc(C(F)(F)F)ccc1F	239367315	AIDOLLFIMQEJMJ-UHFFFAOYSA-N	313.254	3.114	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)CCc1ccoc1	328611141	KOIOZWUYBRSJGL-YOEHRIQHSA-N	317.389	3.049	30	50	DGEA	
CC(C)(C)n1cc(N=C(O)N2CC=C(C(F)(F)F)CC2)cn1	330665121	VEIOITHSPSYQEB-UHFFFAOYSA-N	316.327	3.378	30	50	DGEA	
CC#CC(=O)Nc1ccc2c(c1)CCC(=O)N2CC1CCCC1	408515894	GEXVOJNHCXUZNR-UHFFFAOYSA-N	310.397	3.118	30	50	DGEA	
Cc1cn2c(/C=C3/C(=O)Nc4cc(C#N)ccc43)c(C)nc2s1	773159965	JBBVERNPURCKJY-AWNIVKPZSA-N	320.377	3.377	30	50	DGEA	
O=C1C[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	4435970	CAQBVLNLZOVRIG-NSHDSACASA-N	320.186	3.060	30	50	DGEA	
Cc1nc(S[C@@H](C(N)=O)c2ccccc2)c(C#N)c(C)c1C	4734583	AHNSVLXRPVZMJI-OAHLLOKOSA-N	311.410	3.197	30	50	DGEA	
CCn1cc(/C=C(\C(C)=O)n2ccc(C(F)(F)F)n2)c(C)n1	20606089	QOQQITHXHDAOQS-KPKJPENVSA-N	312.295	3.014	30	50	DGEA	
COc1ccccc1N1CCN(/N=C/C=C/c2ccco2)CC1	33411586	RIXYXHUGLYBJRG-CMHRUIPMSA-N	311.385	3.109	30	50	DGEA	
N#CC1(Nc2cccc(N)c2)CCN(CCc2ccccc2)CC1	71784934	RFCBQHYUXGHZQT-UHFFFAOYSA-N	320.440	3.282	30	50	DGEA	
N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1	113170603	NMFYHCYOYUZSSI-FQEVSTJZSA-N	305.425	3.287	30	50	DGEA	
CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)CC[C@H]1CCCCO1	328616636	BWTQWYGOLPNFBM-YCPHGPKFSA-N	321.421	3.039	30	50	DGEA	
CC(O)=Nc1ccn([C@H]2CCN(Cc3cccc(F)c3F)C2)n1	328631826	RJVPKBNCUIOYCE-ZDUSSCGKSA-N	320.343	3.216	30	50	DGEA	
C=CC[C@@H]1N(C(=O)c2cccc(-n3cncn3)c2)CCCC1(C)C	332266577	FVRVMTDMOUTKSN-KRWDZBQOSA-N	324.428	3.474	30	50	DGEA	
N#Cc1cccc([C@H]2CN(Cc3ccccc3C#N)CCO2)c1	371290543	DCGXFBDETATMJN-LJQANCHMSA-N	303.365	3.003	30	50	DGEA	
CC(C)C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCCC#N	1615588374	FEBJYLMPHBAYQV-CABCVRRESA-N	309.454	3.161	30	50	DGEA	
COc1ccc(O)c(C(=O)/C=C/c2cccc(OC)c2OC)c1	4252620	NRAAGHLLAJEOAZ-VQHVLOKHSA-N	314.337	3.314	30	50	DGEA	
C/C(=N\Nc1nnc2c(n1)[nH]c1c(C)cccc12)c1ccccn1	4491429	UQOSBPRTQFFUOA-SRZZPIQSSA-N	317.356	3.046	30	50	DGEA	
CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1	19790540	VNUAROAVXUOXEL-LTGZKZEYSA-N	323.440	3.237	30	50	DGEA	
C=C(C)COc1ccc(C(=O)N(C)[C@@H](C)c2ccon2)cc1	55244792	WSUWFXCAZVTVPS-ZDUSSCGKSA-N	300.358	3.463	30	50	DGEA	
CC(C)(C)OC(=O)N1CCC[C@@H](B2OC(C)(C)C(C)(C)O2)C1	169996220	XIVFJLQPKAVJRP-GFCCVEGCSA-N	311.231	3.480	30	50	DGEA	
CCc1cc(C#N)ccc1NC(=O)N[C@H](CC)c1cnn(C)c1	299755794	DRWWPSGIXPYSGF-OAHLLOKOSA-N	311.389	3.127	30	50	DGEA	
Cn1cc(/C(O)=N/[C@@H]2C[C@@H]2C2CCCCC2)c([C@H]2CCOC2)n1	328644876	ZMLFCFMGTDHQGM-SQWLQELKSA-N	317.433	3.197	30	50	DGEA	
C[C@@H](C#N)CN(C)C(=O)c1csc(N(C)c2ccccc2)n1	599140753	AUKUJCUCIBLICA-LBPRGKRZSA-N	314.414	3.143	30	50	DGEA	
COc1ccccc1C(=O)/C=C1\Nc2ccc(C)cc2NC1=O	670416571	UBYIHYWCYABODY-GDNBJRDFSA-N	308.337	3.134	30	50	DGEA	
O=c1sc2c(F)cccc2n1CC#Cc1ccccc1F	2325828846	SOGJTTXEBFEICD-UHFFFAOYSA-N	301.317	3.393	30	50	DGEA	
Cc1nccc(N=C(O)N[C@@H](C2CCCC2)C(F)(F)F)n1	331155559	JCNUSABXTKIDRX-NSHDSACASA-N	302.300	3.041	30	50	DGEA	
C=CCc1cc(CN2CCN(C)[C@@H](C)C2)ccc1OC(C)C	820505612	HRXFAQRXVSRMJC-INIZCTEOSA-N	302.462	3.338	30	50	DGEA	
Cc1nnc(SCCn2c(C)nc3ccccc32)c(C#N)c1C	170072821	JVQXAXYYTZOSFJ-UHFFFAOYSA-N	323.425	3.416	30	50	DGEA	
CC(C)(C#N)CCCCS(=O)(=O)c1nc2ccccc2[nH]1	278172408	FBCDUXQWIGJUEV-UHFFFAOYSA-N	305.403	3.057	30	50	DGEA	
C=CCN1C(=O)/C(=C/c2cccc(OCC)c2)SC1=S	15016604	SEUPKDXKNJPZMN-RAXLEYEMSA-N	305.424	3.473	30	50	DGEA	
Fc1c(F)c(F)c(/C=N/Nc2nccnc2Cl)c(F)c1F	4321531	JWPAFFVTYAQKHR-BIMFAAKUSA-N	322.624	3.272	30	50	DGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccccc1	29032	BPHGSAFSZHIHDQ-UHFFFAOYSA-N	303.365	3.138	30	50	DGEA	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2F)n1	86288	QYAJBMCLWCROFS-UHFFFAOYSA-N	315.373	3.440	30	50	DGEA	
COc1cccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)c1	2770910	SKDXLHBSUXDTHO-UHFFFAOYSA-N	300.268	3.214	30	50	DGEA	
CC#CC(=O)N[C@@H]1CCCc2c1cnn2-c1cccc(C)c1C	12478334	NGFJLCWWOWJMOJ-MRXNPFEDSA-N	307.397	3.006	30	50	DGEA	
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1	72117364	ZLKMWSVLLQRZGV-HNNXBMFYSA-N	323.396	3.124	30	50	DGEA	
CC1=C2C=C[C@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@H]3[C@@H]2CCC1=O	254789914	CHXMDDINELXENP-QPFNYNGOSA-N	316.441	3.016	30	50	DGEA	
C=C[C@](C)(CC)C(=O)N1CCC[C@@H](c2noc(C3CC3)n2)C1	276046908	XIHTZJAUVFQAGJ-CXAGYDPISA-N	303.406	3.255	30	50	DGEA	
CC#CC(=O)NCc1nc2c(s1)C[C@H](c1ccccc1)CC2	801196570	ZGMYALBVESOKNQ-CQSZACIVSA-N	310.422	3.055	30	50	DGEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2cc[nH]c2c1	828327388	QQRMLPQJMUDVRJ-GXDHUFHOSA-N	304.305	3.266	30	50	DGEA	biogenic
Cc1cc(C#N)nc(Oc2ccc(Br)cc2F)n1	231908254	GBTPFDRCXMHRNO-UHFFFAOYSA-N	308.110	3.351	30	50	DGEA	
CC1(C)OB(c2ccc(OC(F)(F)F)c(F)c2)OC1(C)C	380966031	YWGMCRZGLBPKAW-UHFFFAOYSA-N	306.064	3.024	30	50	DGEA	
C[C@H](c1cccc(-c2cnc3c(C#N)cnn3c2)c1)N1CCCC1	426489897	JMXAHVARGBBJTQ-CQSZACIVSA-N	317.396	3.425	30	50	DGEA	
O=C(O)c1ccc(N/N=C2/CCOc3cc(F)ccc32)cc1	1875255281	UCSPGVOPXZHUHQ-RGEXLXHISA-N	300.289	3.123	30	50	DGEA	
C=CC[C@@H](C)NC(=O)NC1CCC(O)(c2ccccc2)CC1	273858376	UFHZOHXSWURTQC-MXWWQKGMSA-N	302.418	3.081	30	50	DGEA	
CC(C)(C)C(=O)N1CCOc2nc(C#C[Si](C)(C)C)ccc21	169794257	GHTIBXLCZWYECA-UHFFFAOYSA-N	316.477	3.082	30	50	DGEA	in-vitro
C=CC(C)(C)OC[C@@H](O)CN1CCC(Cc2ccccc2)CC1	12381799	UAWSHYSQIUMDJE-IBGZPJMESA-N	317.473	3.283	30	50	DGEA	
Cc1csc(-c2noc(CC/C(O)=N/C3CCCC3)n2)n1	329734353	RKBRWUSSUPFKLF-UHFFFAOYSA-N	306.391	3.333	30	50	DGEA	
N#Cc1cc2c(nc1NCC1(CO)CC3(CCC3)C1)CCCC2	330341156	YWOYKBDMGHARLN-UHFFFAOYSA-N	311.429	3.187	30	50	DGEA	
C=CCN(Cc1ccc(F)cc1)C(=O)c1c(C)nn(CC)c1C	55405298	SPRJUYQDZVPIRZ-UHFFFAOYSA-N	315.392	3.487	30	50	DGEA	
C=CCCC[C@H](C)NC(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	253427138	DJNKFKJKAUNHCW-YLFCFFPRSA-N	308.466	3.456	30	50	DGEA	
N#CC1(CCCN2CC[C@H](O)c3ccccc3C2)CCOCC1	369187967	KROZJMLIUBRSIK-SFHVURJKSA-N	314.429	3.026	30	50	DGEA	
Cc1ccc(C2=NN=C(/N=C(\O)C(F)(F)F)SC2)cc1	528723	YAWKVLMARDJGDW-UHFFFAOYSA-N	301.293	3.321	30	50	DGEA	
CCn1cc(CN2CCC[C@@H]2c2nc(C(C)C)no2)cc1C#N	77299915	CPBOKURHHNPQMG-OAHLLOKOSA-N	313.405	3.223	30	50	DGEA	
Cn1cc(C#N)cc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1	81052171	QGCSDMAYYCAQQW-SJORKVTESA-N	307.397	3.353	30	50	DGEA	
CCOC(=O)c1cc(C(F)F)cc(C#N)c1Br	263624383	PYLVLDSOBOXVPC-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1ccco1	328609889	GAZKRTWNTCDXCO-NKFCBESUSA-N	317.389	3.425	30	50	DGEA	
C=C[C@@H]1OCC[C@H]1/N=C(/O)c1cnn(CC(C)C)c1C(F)F	331311112	HQDFUBTZAYVVKC-NEPJUHHUSA-N	313.348	3.125	30	50	DGEA	
C=CCN1CC[C@H](N(C)c2ccc(-c3nccs3)cc2)C1=O	408524562	VREAEEWMSIJZOG-HNNXBMFYSA-N	313.426	3.033	30	50	DGEA	
CCO[C@@H]1C[C@H](Nc2c(Cl)cccc2C#N)[C@]12CCCO2	612664401	MWGFHQZZOWLQSA-SQWLQELKSA-N	306.793	3.350	30	50	DGEA	
N#Cc1ccccc1-c1ccc(Cn2ccnc2CCCO)cc1	2325850220	QAHNCGOIHJUYIR-UHFFFAOYSA-N	317.392	3.395	30	50	DGEA	
COc1cc(OC)c(NC(=O)ON2CCCCC2)cc1Cl	397746	KWZGZNQQRDZNBL-UHFFFAOYSA-N	314.769	3.307	30	50	DGEA	
C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(C)cc1	2832661	PEEJARFHMGBUSL-FOWTUZBSSA-N	311.337	3.088	30	50	DGEA	
CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	4820955	GARCBSJGVRQAJH-NSHDSACASA-N	319.474	3.271	30	50	DGEA	
C[C@H](Nc1cnc(C#N)cn1)c1ccc(OCC2CC2)c(F)c1	127066983	RIPNOZUXLBWCFY-NSHDSACASA-N	312.348	3.449	30	50	DGEA	
COc1ccc(Cl)cc1-c1nc(C)c(C(=O)O)cc1C#N	216534877	GBGAAPBDRWRPHW-UHFFFAOYSA-N	302.717	3.289	30	50	DGEA	
CC1(C#N)CCN(C(=O)Cc2ccccc2C(F)(F)F)CC1	221264706	VMCUGQGIFOZVCN-UHFFFAOYSA-N	310.319	3.400	30	50	DGEA	
O[C@@H](C#CCN1CCCC[C@H]1c1cccnc1)c1ccccc1	245257382	ZDUIFRUINDFUOW-PMACEKPBSA-N	306.409	3.346	30	50	DGEA	biogenic
C=C(C)CN1CCN(C(=O)[C@]2(c3cccs3)CC2(C)C)CC1	952961519	ZIPQENKWIOVCME-GOSISDBHSA-N	318.486	3.136	30	50	DGEA	
Cc1c(C#N)c(NC(=O)C[C@@H](C)c2c[nH]c3ccccc23)nn1C	592652359	XTQQFGKVAGPOTQ-LLVKDONJSA-N	321.384	3.214	30	50	DGEA	
COC(=O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1	4904657	IYVDCUIESZBAJL-JXMROGBWSA-N	311.293	3.278	30	50	DGEA	
O=C1/C(=C\c2ccc(N3CCC(O)CC3)cc2)Cc2ccccc21	864086063	BBSRUVPTYQZOEM-LGMDPLHJSA-N	319.404	3.470	30	50	DGEA	
N#CC1(C#N)[C@@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@H]32)C1(C#N)C#N	247652551	NZLAZQYFEXGYBX-NRSFXHEJSA-N	308.344	3.199	30	50	DGEA	
Cc1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1	1241731	MQDTWYIQCZOWAR-OQLLNIDSSA-N	300.412	3.486	30	50	DGEA	
COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC	4252557	ZMMIEHPFMMRMMN-XVNBXDOJSA-N	300.310	3.011	30	50	DGEA	biogenic,in-vitro
OC(CC#CCN1CCCC1)(c1ccccc1)c1ccccc1	1747511	MMXLGUVWSIZHSL-UHFFFAOYSA-N	305.421	3.412	30	50	DGEA	
C=CCC(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1	12455621	FYFRTVHXIXPKHQ-HNNXBMFYSA-N	317.339	3.220	30	50	DGEA	
C=CCn1cc(CN2CCC[C@@](CC=C(C)C)(C(=O)O)C2)cn1	91997160	ZLLKRHLLEAXGLM-SFHVURJKSA-N	317.433	3.092	30	50	DGEA	
CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)N[C@@]2(C#N)CCSC2)cc1	195530702	BJORRDNSKICRLQ-XYJFISCASA-N	314.454	3.429	30	50	DGEA	
COc1ccc(C(=O)C2CCN([C@@H]3CC[C@@H](C#N)C3)CC2)cc1	225846262	LNNLSNUONWFIIR-RHSMWYFYSA-N	312.413	3.282	30	50	DGEA	
CCOC(=O)c1cc(C(F)F)cc(Br)c1C#N	263624123	NPUKWVMKJUQUDW-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
N#Cc1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCCC2	2779284	MQDQFAUBXBTKOY-UHFFFAOYSA-N	322.340	3.342	30	50	DGEA	
Cc1sc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c(C#N)c1C	103606180	JVHIQVVEPHKVAB-QWRGUYRKSA-N	320.801	3.259	30	50	DGEA	
CCCCCCCCNC(=O)c1c(N)c2ccccc2[nH]c1=O	135976478	AMUHDBSHUZQQNM-UHFFFAOYSA-N	315.417	3.201	30	50	DGEA	
N#Cc1ccccc1CN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F	246701416	MXNSJQRYPURSHY-YJBOKZPZSA-N	314.335	3.144	30	50	DGEA	
CCCc1ncc(N=C(O)[C@H]2CC(c3ccccc3)=NO2)cn1	328589334	SSCLGPISUHNMDW-OAHLLOKOSA-N	310.357	3.210	30	50	DGEA	
Cc1c(Cl)cnc(N2CC[C@@H](C(C)(C)C)[C@@H](O)C2)c1C#N	408193767	DVTHPCNMNZLIOB-OCCSQVGLSA-N	307.825	3.148	30	50	DGEA	
C=CCOc1cc(Cl)c(CN2CCCN(C)CC2)cc1OC	820491556	MIAROTUOSASXPP-UHFFFAOYSA-N	324.852	3.051	30	50	DGEA	
C/C(=C/B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1	1857779132	SYPGEKLHMSXSPR-XFXZXTDPSA-N	323.242	3.431	30	50	DGEA	
C#Cc1ccc(OCc2nc(-c3ccc4c(c3)CCO4)no2)cc1	1875345406	ZLWDJRHTMKDOTR-UHFFFAOYSA-N	318.332	3.232	30	50	DGEA	
C#CCCC1(CCC(=O)N2C[C@H]3CCO[C@H]3CC(C)(C)C2)N=N1	1875369025	WBAXREUJWRWHPI-CABCVRRESA-N	317.433	3.006	30	50	DGEA	
Cc1[nH]nc2c1[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2	12311213	GKEYTFDKZJPLCV-HNNXBMFYSA-N	308.385	3.314	30	50	DGEA	
CC(C)(O)c1cc(-c2ccccc2OC(F)F)c(C#N)c(N)n1	67725693	GNIKMSKTTIGTTA-UHFFFAOYSA-N	319.311	3.031	30	50	DGEA	
C=CCn1c(C)nnc1SCc1ccc([N+](=O)[O-])c(F)c1	170605523	OWPLJDGJBPRKDA-UHFFFAOYSA-N	308.338	3.112	30	50	DGEA	
CC(C)=C[C@@H]1[C@@H](/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)C1(C)C	328615613	AYRMMADJHJAQCJ-QPSCCSFWSA-N	317.433	3.445	30	50	DGEA	
N#Cc1ccccc1-c1cccc(C(=O)NCCCCCO)c1	426596432	DZDRLAIDMFIEEQ-UHFFFAOYSA-N	308.381	3.118	30	50	DGEA	
COc1ccc(Cl)c(CON=C(N)c2ccc(F)cc2)c1	790488489	CIAFHHCXSLIBGH-UHFFFAOYSA-N	308.740	3.325	30	50	DGEA	
CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1	218766	JTNMFQBLADRMKN-QGZVFWFLSA-N	307.349	3.171	30	50	DGEA	
C[C@H](CC#N)NC(=O)CC[C@H](O)c1ccc(C(C)(C)C)cc1	253404636	OMDWAFZKHBRROT-CJNGLKHVSA-N	302.418	3.216	30	50	DGEA	
CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2	239296761	DGIUXQKRNRYSEY-KBEZCGTCSA-N	320.352	3.051	30	50	DGEA	
CC1(C)OB(C2CCN(c3cnccc3C#N)CC2)OC1(C)C	1776007519	JEIHPPDYYIQPQE-UHFFFAOYSA-N	313.210	3.016	30	50	DGEA	
N#CCC(=O)Nc1ccc(Br)cc1Br	5670517	XJRYBKDXYSCOIM-UHFFFAOYSA-N	317.968	3.064	30	50	DGEA	
C=CCNCC[C@@H]1CCC(=O)N1CCc1cccc(Cl)c1	12245716	PFTIBUZHAPIPKQ-INIZCTEOSA-N	306.837	3.039	30	50	DGEA	
Cc1ccccc1-c1nnc(C)n1-c1ccc(OC[C@@H]2CO2)cc1	1857780879	XRXRCHUHKCFDPO-QGZVFWFLSA-N	321.380	3.329	30	50	DGEA	
CCOc1cc(C#N)c(NC(=O)c2ccccn2)cc1OCC	111636	DTAPCJFVNYGLDC-UHFFFAOYSA-N	311.341	3.003	30	50	DGEA	
Cc1c(F)cccc1C(=O)N1CCC[C@@]2(CCCCO2)[C@@H]1C#N	421541875	VLQWZVZAWFLBCR-WMZOPIPTSA-N	316.376	3.202	30	50	DGEA	
Cc1cc(C)c(C#N)c(N2CCC(CCCn3ccnc3)CC2)n1	611932098	JTGWEAJRXMDAGD-UHFFFAOYSA-N	323.444	3.463	30	50	DGEA	
Cc1onc(-c2ccc(F)cc2)c1B1OC(C)(C)C(C)(C)O1	958680712	ZNZYQYOMIUOUPN-UHFFFAOYSA-N	303.142	3.088	30	50	DGEA	
Cc1ccc(N/N=C2/Oc3c(c(=O)oc4ccccc34)C2=O)cc1	2325809701	ZRMUSOATFVCZJQ-LVZFUZTISA-N	320.304	3.102	30	50	DGEA	
C=CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1	4845146	JKOBHALMSIJAEV-POHAHGRESA-N	305.380	3.305	30	50	DGEA	aggregator
N#Cc1c(N)nc2c(c1-c1c[nH]nc1C1CCCCC1)COCC2	71751448	UAJLIYSZKXJLLK-UHFFFAOYSA-N	323.400	3.046	30	50	DGEA	
CCOc1cc(Cl)c(CN2CCC[C@@H](C#N)C2)cc1OC	215326207	KDAFCNUKXLYTSN-LBPRGKRZSA-N	308.809	3.483	30	50	DGEA	
C#CC[C@@H](C)NC(=O)N1CCc2cc(-c3ccccc3)oc2C1	370046098	PRPQIXUOTTURQO-CQSZACIVSA-N	308.381	3.426	30	50	DGEA	
C#CCCC1(CCC(=O)N(Cc2ccc(C)nc2)CC2CC2)N=N1	2325892585	SJQQUVOLISFWBD-UHFFFAOYSA-N	324.428	3.484	30	50	DGEA	
CN1CCN(/C(S)=N/c2ccc(Cl)c(Cl)c2)CC1	8684118	MVFCUKAAQGQILZ-UHFFFAOYSA-N	304.246	3.158	30	50	DGEA	
NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	8828813	XPPSSQLRMZVJFH-OMCISZLKSA-N	314.197	3.421	30	50	DGEA	aggregator
CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F	170004905	UOZKZXGPKQFHJW-UHFFFAOYSA-N	301.117	3.046	30	50	DGEA	
C=CCN(CC#Cc1ccccc1)C(=O)c1cccc(OC)c1O	65406009	KVFRMVVSRNDWNB-UHFFFAOYSA-N	321.376	3.081	30	50	DGEA	
N#Cc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1	2582320	OLHNOSWLGSYLMK-UHFFFAOYSA-N	322.437	3.077	30	50	DGEA	
C#CCCC1(CCNC(=O)CCc2c[nH]c3cccc(C)c23)N=N1	1875381500	XERKRMOLNNBSEO-UHFFFAOYSA-N	322.412	3.491	30	50	DGEA	
CC1(C)OB(c2ccc(C#Cc3ccccc3)cc2)OC1(C)C	169747096	AAIDERXZGJSORP-UHFFFAOYSA-N	304.198	3.386	30	50	DGEA	in-vitro
C[C@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1	614800	NNDHRPIHLTYWRU-AWEZNQCLSA-N	303.365	3.390	30	50	DGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	19087725	URAFOQWDAFPBPN-KRWDZBQOSA-N	319.360	3.451	30	50	DGEA	
C=CCN(CC1CCCCC1)S(=O)(=O)N1CCC[C@@H](C)C1	170625996	DPMCWWSHYICORT-OAHLLOKOSA-N	314.495	3.031	30	50	DGEA	
C[C@@H](NC1(CNC(=O)C(C)(C)C#N)CCCC1)c1ccccc1	264644857	YQNMKIODCSHLLN-OAHLLOKOSA-N	313.445	3.316	30	50	DGEA	
Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1cc2ccccc2o1	328631483	RAFPDWXNUPOPMB-WFASDCNBSA-N	311.341	3.001	30	50	DGEA	
CCCCCCCC(=O)N[C@@H]1CCO[C@@H](c2cnn(C)c2)C1	408518159	VUZHJIWMJJOHTP-HZPDHXFCSA-N	307.438	3.117	30	50	DGEA	
C=CC[C@H](NC(=O)c1cc2c(s1)CCOC2)c1ccncc1	734457047	FTTMLVZUUJWEBX-AWEZNQCLSA-N	314.410	3.263	30	50	DGEA	
Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)c2ccccc2)o1	1775976785	PWWFXTKARHNWOI-UHFFFAOYSA-N	324.361	3.355	30	50	DGEA	
C=CCOc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1	4870205	CCKYVOLNXKXRLD-UHFFFAOYSA-N	310.353	3.462	30	50	DGEA	
CCc1nc2cc(CNc3nccnc3C#N)ccc2n1C1CC1	253393117	RJVBGCCYYASCQW-UHFFFAOYSA-N	318.384	3.207	30	50	DGEA	
Cc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnc1C	97301343	PGNNAEIYZWWUPF-UHFFFAOYSA-N	319.408	3.396	30	50	DGEA	
CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)N(C)C[C@H]2C)cc1	245232343	SZLKYLKGKTXXLR-MQINBFPNSA-N	318.417	3.348	30	50	DGEA	
N#CC1(C#N)[C@@H]2C(c3ccccc3)=C[C@H]3C=C[C@H]([C@H]32)C1(C#N)C#N	247648658	LROHCOGHINRPMC-NRSFXHEJSA-N	308.344	3.199	30	50	DGEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2=O	257346012	OKXATFXGCKKLQI-ZZAUMSMMSA-N	317.429	3.319	30	50	DGEA	
C=CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1	3000098	FDOPOJNQWWRZPM-UDUOVWRXSA-N	323.348	3.179	30	50	DGEA	aggregator
Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2ccc3cc[nH]c3c2)cnn1C	328615789	ZHOQGBOYLZSQJP-DOTOQJQBSA-N	324.384	3.045	30	50	DGEA	
O=C1CCCC2=C1[C@H](c1cccnc1)n1c(nc3ccccc31)N2	541454	NYXKRSOMCIRCRZ-SFHVURJKSA-N	316.364	3.453	30	50	DGEA	
O=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C/c1ccccc1	4109596	LKPOPMQJHFODBZ-AWQFTUOYSA-N	322.755	3.413	30	50	DGEA	
Cc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2)c(C#N)c(N)n1	71639597	CQOPFYLKURBQAP-UHFFFAOYSA-N	321.359	3.359	30	50	DGEA	
N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cc1	129294604	LNJBCNIZQSNVOI-WMLDXEAASA-N	300.308	3.149	30	50	DGEA	
N#CCN[C@H](Cc1ccccn1)c1ccc(Br)cc1	170608626	KGDKMSWDXGAJMF-OAHLLOKOSA-N	316.202	3.241	30	50	DGEA	
C=C(C)COc1cccc(NC(=O)N2CC=C(COC)CC2)c1	186968061	FFABSCAQABNKKH-UHFFFAOYSA-N	316.401	3.452	30	50	DGEA	
Cc1cc(C(F)(F)F)c(C#N)c(SCCn2cccn2)n1	299084614	ZLAUNPFCIYGOGW-UHFFFAOYSA-N	312.320	3.269	30	50	DGEA	
CC(C)(C)[C@@H]1CCN(c2cc(C#N)c3ccccc3n2)C[C@H]1O	408194871	JUJBTWSSIUPIDW-NVXWUHKLSA-N	309.413	3.340	30	50	DGEA	
N#Cc1cc(-c2ccc(F)cc2F)ccc1N1CC(C(=O)O)C1	2325825856	FHQVGVVERGWZBE-UHFFFAOYSA-N	314.291	3.024	30	50	DGEA	
C=CCCCN(C)C(=O)c1sc(Br)nc1C	253431993	VHCGQLBLXIABRE-UHFFFAOYSA-N	303.225	3.252	30	50	DGEA	
Cc1cccc2[nH]c(CCC(=O)O[C@@H]3CCCC[C@H]3C#N)nc12	170654733	GYGFOSXHYGOGGE-DZGCQCFKSA-N	311.385	3.430	30	50	DGEA	
CC(C)c1ccc2ncc(C#N)c(N3C[C@H](O)C(C)(C)C3)c2c1	408451852	MZYRQNRCONBZCQ-KRWDZBQOSA-N	309.413	3.437	30	50	DGEA	
CCOC(=O)c1cnn2ccc(NCC(C)(C)CCC#N)cc12	1616034985	YTHSQQMJXCZNRO-UHFFFAOYSA-N	314.389	3.253	30	50	DGEA	
CCC(C#N)(CC)c1nc(-c2cc(N)nc3ccccc23)no1	1616037799	MONNNLGWRDJORB-UHFFFAOYSA-N	307.357	3.448	30	50	DGEA	
Clc1ccccc1CN1CCN(N=Cc2ccccc2)CC1	19790559	PEVBCLNZSODYJG-UHFFFAOYSA-N	313.832	3.492	30	50	DGEA	
N#Cc1cc(F)ccc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1	339783994	SUFGGZMIEORIQR-ZWKOTPCHSA-N	314.335	3.144	30	50	DGEA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O	15721772	PZWGGRIVPTXYGU-NSHDSACASA-N	306.322	3.149	30	50	DGEA	in-vitro
C=CCc1cc(C)c(OCCCCN2CCN(C)CC2)c(C)c1	20639776	RRSNHTPVUJMQBG-UHFFFAOYSA-N	316.489	3.438	30	50	DGEA	
CC1(C)OB(c2ccc(Cl)c(OC(F)F)c2)OC1(C)C	203701729	VKTXIBIJFKKNGQ-UHFFFAOYSA-N	304.529	3.241	30	50	DGEA	
Cc1nn(-c2ccccc2)cc1C(=O)N1CCCC(C)(C)[C@@H]1C#N	278092355	YPVIVDFMFISJGL-KRWDZBQOSA-N	322.412	3.335	30	50	DGEA	
O/C(=N/[C@@H]1CCCCC12CCCC2)[C@@H]1CCc2nn[nH]c2C1	329736632	LOLBXEYXRAYJPR-IUODEOHRSA-N	302.422	3.369	30	50	DGEA	
N#Cc1c(NCC2(c3c(F)cccc3F)CCC2)cc[nH]c1=N	2325862479	VUPSDHTYCPNEAP-UHFFFAOYSA-N	314.339	3.178	30	50	DGEA	
COc1ccc2c(c1)OCC/C2=N/OC(=O)c1cccc(F)c1	4436096	QWCXLQXELPZPPC-CYVLTUHYSA-N	315.300	3.178	30	50	DGEA	
CCNc1ncc(-c2cc(C(C)(C)CC)nc(N)c2C#N)cn1	71752465	XGEBQQLXVDATSV-UHFFFAOYSA-N	310.405	3.112	30	50	DGEA	
N#Cc1cccc(CN2CC[C@H](Cc3cccc(C(=O)O)c3)C2)c1	72127262	FLNQCGDBVNQOPE-GOSISDBHSA-N	320.392	3.321	30	50	DGEA	
N#CCc1cc(C(F)(F)F)ccc1I	149476659	RAWNVDVKSKEHCJ-UHFFFAOYSA-N	311.044	3.376	30	50	DGEA	
CC1(C)OB(c2ccc(CNC3CCCC3)c(F)c2)OC1(C)C	170017247	UJAIWOJYGAHNDV-UHFFFAOYSA-N	319.229	3.157	30	50	DGEA	
C[C@H](/N=C(/O)C1CCCCC1)C(O)=Nc1nncn1C1CC1	329121032	QHLOSQZUAONSME-JTQLQIEISA-N	305.382	3.126	30	50	DGEA	
C=CCn1c(CNC)nnc1SCC1CCC(F)(F)CC1	426547580	HCJYMPILFHLVTM-UHFFFAOYSA-N	316.421	3.101	30	50	DGEA	
C=CCn1cc(CNCCc2nc3ccccc3n2CC)c(C)n1	55108765	YJXZRSVWWJTDSS-UHFFFAOYSA-N	323.444	3.079	30	50	DGEA	
N#CCCCOc1cccc(CN2CCN3CCCC[C@H]3C2)c1	245567273	UITYPMATZUQFRV-SFHVURJKSA-N	313.445	3.039	30	50	DGEA	
COc1cc(F)c([C@H](C)Nc2ccc(C#N)nc2)cc1OC	267428912	WBNXFUANSIYUQS-JTQLQIEISA-N	301.321	3.283	30	50	DGEA	
N#C[C@@H]1CC[C@H](Sc2nnc(-c3ccccc3Cl)n2N)C1	278683661	YXNZUNUJFNHGDL-ZJUUUORDSA-N	319.821	3.097	30	50	DGEA	
C=CCOc1ccccc1C[N+]1C(=O)C(=NO)c2cc(C)ccc21	343516890	IABYESOUNORXTO-UHFFFAOYSA-N	322.364	3.250	30	50	DGEA	
N#CCC[C@@H](C#N)CN1CCC[C@H](OCc2ccccc2F)C1	369295959	ZTDDHIBEJKHVKF-RDJZCZTQSA-N	315.392	3.250	30	50	DGEA	
Cc1cc(-c2c(C#N)c(N)nc3c2[C@@H]2CC[C@H](C3)N2C)ccc1F	71289687	JZKYJANLPKXGOK-WBMJQRKESA-N	322.387	3.341	30	50	DGEA	
CCOC(=O)c1c(C#N)cc(Br)cc1C(F)F	263623649	JHZLZBIWFHWNBG-UHFFFAOYSA-N	304.090	3.435	30	50	DGEA	
O/C(=N/Cc1ccoc1)NC[C@H]1CCO[C@@H]1c1ccccc1	328619371	FVESBYMTZJJMJE-HZPDHXFCSA-N	300.358	3.061	30	50	DGEA	
Cn1cc(N/C(O)=N/[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)c(C2CC2)n1	329622795	NMPRJZAPWNNORD-ARILJUKYSA-N	314.433	3.448	30	50	DGEA	
C#CCCC1(CCC(=O)N(C)Cc2ccc(N(C)C)cc2)N=N1	952880416	FBVVCSNHXLXLFJ-UHFFFAOYSA-N	312.417	3.067	30	50	DGEA	
C=CCC1(CSc2nnc(CN3CCCC3=O)o2)CCCC1	1775993231	XKQZNCZFFMZAOA-UHFFFAOYSA-N	321.446	3.421	30	50	DGEA	
C=CCOc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	9356019	HBPPECUPAXIXKS-UHFFFAOYSA-N	307.346	3.191	30	50	DGEA	
C#CC[C@@H](OC(=O)COc1ccc([N+](=O)[O-])c(C)c1)C(C)(C)C	225528691	MIQIWIBVPOPCHL-OAHLLOKOSA-N	319.357	3.263	30	50	DGEA	
CCO[C@@H]1C[C@@H](Nc2nc(SC)ncc2C#N)C12CCCC2	225821552	FWZDTJJKBGWCRT-CHWSQXEVSA-N	318.446	3.220	30	50	DGEA	
CNC(=O)[C@H]1CC[C@H](CNc2nc(C(C)C)ccc2C#N)CC1	823830709	SFBCIIAKQXSICC-HDJSIYSDSA-N	314.433	3.041	30	50	DGEA	
N#Cc1cccc(N2CCC[C@@](CO)(CCc3ccccc3)C2)n1	67714293	DBVJVGBVDGHINC-HXUWFJFHSA-N	321.424	3.165	30	50	DGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(Cn2ccnc2)o1	71746560	BFOOXJPEBDYYLM-HUUCEWRRSA-N	311.385	3.260	30	50	DGEA	
O=C(/C=C/c1cccs1)c1ccc(N2C(=O)C=CC2=O)cc1	74941611	HEZWKCMWRGFRFC-BQYQJAHWSA-N	309.346	3.074	30	50	DGEA	
CC(C)(C#N)NC(=O)Cc1ccc(Br)c(Cl)c1	225540173	FHXFYECAOPJGKE-UHFFFAOYSA-N	315.598	3.063	30	50	DGEA	
CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1snc(C)c1C#N	298639497	NLNLWAVSYLENGL-DGCLKSJQSA-N	307.419	3.247	30	50	DGEA	
C[C@H](CC(C)(C)C#N)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1	864088076	XAGZZAVGODBHSB-ZIAGYGMSSA-N	309.454	3.161	30	50	DGEA	
Cn1nc(CSc2nc3cc(C#N)ccc3n2C)cc1Cl	2325819568	JIRFVKGELIYVFG-UHFFFAOYSA-N	317.805	3.124	30	50	DGEA